Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.5CW4 Overall Status: Residue type 5CW not supported. 1.V1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.91 C 0.08 C Shift Assignments>> CA :: 61.908 CG1 :: 20.796 CG2 :: 20.543 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> HA :: 3.822 HB :: 2.344 HG11 :: 1.099 HG12 :: 1.099 HG13 :: 1.099 HG21 :: 1.149 HG22 :: 1.149 HG23 :: 1.149 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.DBU2 Overall Status: Residue type DBU not supported. 1.DAL3 Overall Status: Residue type DAL not supported. 1.DHA5 Overall Status: Residue type DHA not supported. 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.99 C Shift Assignments>> CB :: 41.552 CD1 :: 24.100 CD2 :: 24.654 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.097 HA :: 4.035 HB2 :: 1.822 HB3 :: 1.709 HG :: 1.622 HD11 :: 0.987 HD12 :: 0.987 HD13 :: 0.987 HD21 :: 1.025 HD22 :: 1.025 HD23 :: 1.025 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) 1.C7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.33 Y 0.27 F 0.19 C 0.1 D 0.06 L 0.02 C Shift Assignments>> CB :: 38.745 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.915 HA :: 4.397 HB2 :: 3.121 HB3 :: 3.023 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.DBB8 Overall Status: Residue type DBB not supported. 1.P9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> CA :: 66.580 CG :: 28.220 CD :: 50.367 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.274 HB2 :: 2.368 HB3 :: 2.368 HG2 :: 1.980 HG3 :: 1.846 HD2 :: 3.496 HD3 :: 2.892 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.362 HA2 :: 3.568 HA3 :: 4.341 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.33 Y 0.27 F 0.18 C 0.1 D 0.06 L 0.01 C Shift Assignments>> CB :: 38.733 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.637 HA :: 4.021 HB2 :: 2.741 HB3 :: 3.522 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.T12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.89 C 0.1 C Shift Assignments>> CA :: 61.625 CB :: 70.471 CG2 :: 21.630 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.264 HA :: 4.242 HB :: 4.406 HG21 :: 1.280 HG22 :: 1.280 HG23 :: 1.280 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.DAL13 Overall Status: Residue type DAL not supported. 1.HYP14 Overall Status: Residue type HYP not supported. 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.76 L 0.16 C 0.03 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.942 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.733 HA2 :: 3.727 HA3 :: 4.125 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.75 L 0.16 C 0.03 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.938 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.309 HA2 :: 3.572 HA3 :: 4.330 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.75 L 0.16 C 0.03 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.935 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.016 HA2 :: 3.872 HA3 :: 4.138 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.DAL18 Overall Status: Residue type DAL not supported. 1.N19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.32 C 0.27 N 0.15 Y 0.14 F 0.07 V 0.01 C Shift Assignments>> CB :: 36.807 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> HA :: 4.631 HB2 :: 2.890 HB3 :: 2.973 HD21 :: 6.782 HD22 :: 7.479 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.17 E 0.15 F 0.14 C 0.14 Y 0.14 H 0.11 L 0.06 D 0.02 V 0.01 T 0.01 C Shift Assignments>> CA :: 57.590 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.765 HA :: 4.279 HB2 :: 3.776 HB3 :: 3.061 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.DAL21 Overall Status: Residue type DAL not supported. 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.51 Y 0.31 C 0.17 C Shift Assignments>> CA :: 62.191 CB :: 39.619 CD1 :: 131.537 CD2 :: 131.537 CE1 :: 131.179 CE2 :: 131.179 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.570 HA :: 4.161 HB2 :: 3.034 HB3 :: 3.331 HD1 :: 7.278 HD2 :: 7.278 HE1 :: 7.350 HE2 :: 7.350 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.5 V 0.3 P 0.04 H 0.04 E 0.04 W 0.03 C Shift Assignments>> CB :: 33.962 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.312 HA :: 4.030 HB2 :: 2.587 HB3 :: 3.430 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.TEE24 Overall Status: Residue type TEE not supported. ########################################################################### Overall Results: #Consistent: 14 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 13 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 14 #Suspicious: 0 C Shift Results: #Consistent: 26 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 73 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0