USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 4 THR OG1 : rot 46:sc= 0.887 USER MOD Single : A 9 THR OG1 : rot 47:sc= 0.181 USER MOD Single : A 11 ASN : amide:sc= -0.125 K(o=-0.12,f=-2.6!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00849 USER MOD Single : A 16 THR OG1 : rot 26:sc= 0.886 USER MOD Single : A 18 SER OG : rot -171:sc= 0.874 USER MOD Single : A 24 HIS : no HD1:sc= -1.38 X(o=-1.4,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.330 -0.522 -0.269 1.00 15.10 N ATOM 2 CA CYS A 1 2.458 -0.754 -1.162 1.00 40.44 C ATOM 3 C CYS A 1 2.222 -1.988 -2.028 1.00 53.33 C ATOM 4 O CYS A 1 2.736 -2.085 -3.142 1.00 32.53 O ATOM 5 CB CYS A 1 3.747 -0.922 -0.356 1.00 64.02 C ATOM 6 SG CYS A 1 4.847 0.530 -0.400 1.00 71.34 S ATOM 0 HA CYS A 1 2.556 0.113 -1.815 1.00 40.44 H new ATOM 0 HB2 CYS A 1 3.489 -1.138 0.681 1.00 64.02 H new ATOM 0 HB3 CYS A 1 4.290 -1.787 -0.736 1.00 64.02 H new ATOM 11 N GLY A 2 1.439 -2.928 -1.508 1.00 23.43 N ATOM 12 CA GLY A 2 1.148 -4.143 -2.246 1.00 61.40 C ATOM 13 C GLY A 2 2.295 -5.133 -2.209 1.00 24.31 C ATOM 14 O GLY A 2 2.391 -6.014 -3.063 1.00 10.10 O ATOM 0 H GLY A 2 1.001 -2.870 -0.589 1.00 23.43 H new ATOM 0 HA2 GLY A 2 0.255 -4.611 -1.832 1.00 61.40 H new ATOM 0 HA3 GLY A 2 0.924 -3.890 -3.282 1.00 61.40 H new ATOM 18 N GLU A 3 3.169 -4.988 -1.217 1.00 50.34 N ATOM 19 CA GLU A 3 4.317 -5.876 -1.075 1.00 51.40 C ATOM 20 C GLU A 3 4.249 -6.645 0.241 1.00 24.20 C ATOM 21 O GLU A 3 3.249 -6.589 0.957 1.00 54.05 O ATOM 22 CB GLU A 3 5.620 -5.076 -1.145 1.00 32.41 C ATOM 23 CG GLU A 3 5.730 -4.198 -2.380 1.00 73.31 C ATOM 24 CD GLU A 3 6.818 -3.150 -2.255 1.00 53.44 C ATOM 25 OE1 GLU A 3 7.502 -3.127 -1.211 1.00 64.20 O ATOM 26 OE2 GLU A 3 6.985 -2.351 -3.201 1.00 74.51 O ATOM 0 H GLU A 3 3.104 -4.265 -0.501 1.00 50.34 H new ATOM 0 HA GLU A 3 4.295 -6.592 -1.896 1.00 51.40 H new ATOM 0 HB2 GLU A 3 5.700 -4.450 -0.256 1.00 32.41 H new ATOM 0 HB3 GLU A 3 6.462 -5.767 -1.125 1.00 32.41 H new ATOM 0 HG2 GLU A 3 5.932 -4.824 -3.249 1.00 73.31 H new ATOM 0 HG3 GLU A 3 4.774 -3.705 -2.557 1.00 73.31 H new ATOM 33 N THR A 4 5.322 -7.365 0.554 1.00 22.24 N ATOM 34 CA THR A 4 5.385 -8.148 1.782 1.00 4.33 C ATOM 35 C THR A 4 6.803 -8.180 2.342 1.00 42.44 C ATOM 36 O THR A 4 7.759 -8.472 1.622 1.00 11.22 O ATOM 37 CB THR A 4 4.904 -9.593 1.553 1.00 15.31 C ATOM 38 OG1 THR A 4 5.291 -10.419 2.656 1.00 24.31 O ATOM 39 CG2 THR A 4 5.479 -10.157 0.263 1.00 43.10 C ATOM 0 H THR A 4 6.159 -7.422 -0.026 1.00 22.24 H new ATOM 0 HA THR A 4 4.724 -7.662 2.500 1.00 4.33 H new ATOM 0 HB THR A 4 3.817 -9.582 1.473 1.00 15.31 H new ATOM 0 HG1 THR A 4 5.084 -9.960 3.497 1.00 24.31 H new ATOM 0 HG21 THR A 4 5.125 -11.178 0.123 1.00 43.10 H new ATOM 0 HG22 THR A 4 5.157 -9.543 -0.578 1.00 43.10 H new ATOM 0 HG23 THR A 4 6.568 -10.155 0.318 1.00 43.10 H new ATOM 47 N CYS A 5 6.933 -7.878 3.629 1.00 22.01 N ATOM 48 CA CYS A 5 8.235 -7.872 4.286 1.00 33.31 C ATOM 49 C CYS A 5 8.347 -9.024 5.281 1.00 60.13 C ATOM 50 O CYS A 5 8.550 -8.809 6.476 1.00 63.22 O ATOM 51 CB CYS A 5 8.461 -6.540 5.004 1.00 61.22 C ATOM 52 SG CYS A 5 7.115 -6.068 6.137 1.00 42.11 S ATOM 0 H CYS A 5 6.152 -7.634 4.238 1.00 22.01 H new ATOM 0 HA CYS A 5 9.001 -7.999 3.521 1.00 33.31 H new ATOM 0 HB2 CYS A 5 9.392 -6.597 5.567 1.00 61.22 H new ATOM 0 HB3 CYS A 5 8.586 -5.755 4.259 1.00 61.22 H new ATOM 57 N VAL A 6 8.213 -10.248 4.778 1.00 5.45 N ATOM 58 CA VAL A 6 8.301 -11.434 5.622 1.00 42.14 C ATOM 59 C VAL A 6 9.566 -11.411 6.472 1.00 63.30 C ATOM 60 O VAL A 6 9.561 -11.845 7.623 1.00 11.13 O ATOM 61 CB VAL A 6 8.285 -12.723 4.779 1.00 32.44 C ATOM 62 CG1 VAL A 6 8.294 -13.949 5.680 1.00 70.43 C ATOM 63 CG2 VAL A 6 7.077 -12.740 3.855 1.00 42.15 C ATOM 0 H VAL A 6 8.043 -10.444 3.791 1.00 5.45 H new ATOM 0 HA VAL A 6 7.428 -11.424 6.275 1.00 42.14 H new ATOM 0 HB VAL A 6 9.185 -12.746 4.164 1.00 32.44 H new ATOM 0 HG11 VAL A 6 8.282 -14.851 5.068 1.00 70.43 H new ATOM 0 HG12 VAL A 6 9.193 -13.941 6.297 1.00 70.43 H new ATOM 0 HG13 VAL A 6 7.413 -13.935 6.322 1.00 70.43 H new ATOM 0 HG21 VAL A 6 7.082 -13.658 3.267 1.00 42.15 H new ATOM 0 HG22 VAL A 6 6.164 -12.694 4.449 1.00 42.15 H new ATOM 0 HG23 VAL A 6 7.118 -11.880 3.186 1.00 42.15 H new ATOM 73 N GLY A 7 10.651 -10.902 5.896 1.00 1.42 N ATOM 74 CA GLY A 7 11.909 -10.831 6.616 1.00 64.42 C ATOM 75 C GLY A 7 11.860 -9.858 7.777 1.00 73.12 C ATOM 76 O GLY A 7 12.563 -10.031 8.771 1.00 1.33 O ATOM 0 H GLY A 7 10.681 -10.538 4.944 1.00 1.42 H new ATOM 0 HA2 GLY A 7 12.167 -11.822 6.988 1.00 64.42 H new ATOM 0 HA3 GLY A 7 12.701 -10.532 5.929 1.00 64.42 H new ATOM 80 N GLY A 8 11.026 -8.830 7.650 1.00 2.21 N ATOM 81 CA GLY A 8 10.904 -7.839 8.704 1.00 65.42 C ATOM 82 C GLY A 8 11.627 -6.549 8.373 1.00 43.23 C ATOM 83 O GLY A 8 12.214 -5.914 9.250 1.00 51.54 O ATOM 0 H GLY A 8 10.433 -8.666 6.837 1.00 2.21 H new ATOM 0 HA2 GLY A 8 9.849 -7.626 8.878 1.00 65.42 H new ATOM 0 HA3 GLY A 8 11.304 -8.248 9.632 1.00 65.42 H new ATOM 87 N THR A 9 11.588 -6.159 7.102 1.00 32.22 N ATOM 88 CA THR A 9 12.246 -4.938 6.656 1.00 3.25 C ATOM 89 C THR A 9 11.515 -4.321 5.470 1.00 42.33 C ATOM 90 O THR A 9 11.537 -4.862 4.364 1.00 63.01 O ATOM 91 CB THR A 9 13.712 -5.202 6.261 1.00 14.45 C ATOM 92 OG1 THR A 9 13.793 -6.364 5.430 1.00 61.32 O ATOM 93 CG2 THR A 9 14.579 -5.393 7.496 1.00 32.45 C ATOM 0 H THR A 9 11.107 -6.672 6.363 1.00 32.22 H new ATOM 0 HA THR A 9 12.223 -4.242 7.495 1.00 3.25 H new ATOM 0 HB THR A 9 14.079 -4.336 5.710 1.00 14.45 H new ATOM 0 HG1 THR A 9 13.105 -6.317 4.734 1.00 61.32 H new ATOM 0 HG21 THR A 9 15.609 -5.578 7.192 1.00 32.45 H new ATOM 0 HG22 THR A 9 14.538 -4.495 8.112 1.00 32.45 H new ATOM 0 HG23 THR A 9 14.212 -6.244 8.070 1.00 32.45 H new ATOM 101 N CYS A 10 10.868 -3.184 5.705 1.00 30.33 N ATOM 102 CA CYS A 10 10.130 -2.492 4.656 1.00 73.32 C ATOM 103 C CYS A 10 10.099 -0.989 4.913 1.00 3.51 C ATOM 104 O CYS A 10 9.169 -0.297 4.502 1.00 52.12 O ATOM 105 CB CYS A 10 8.702 -3.034 4.565 1.00 31.44 C ATOM 106 SG CYS A 10 8.148 -3.390 2.867 1.00 54.32 S ATOM 0 H CYS A 10 10.840 -2.722 6.614 1.00 30.33 H new ATOM 0 HA CYS A 10 10.641 -2.671 3.710 1.00 73.32 H new ATOM 0 HB2 CYS A 10 8.633 -3.947 5.157 1.00 31.44 H new ATOM 0 HB3 CYS A 10 8.021 -2.311 5.014 1.00 31.44 H new ATOM 111 N ASN A 11 11.125 -0.490 5.596 1.00 15.14 N ATOM 112 CA ASN A 11 11.216 0.932 5.909 1.00 35.31 C ATOM 113 C ASN A 11 11.539 1.744 4.659 1.00 53.12 C ATOM 114 O ASN A 11 12.691 2.107 4.421 1.00 42.13 O ATOM 115 CB ASN A 11 12.284 1.173 6.978 1.00 74.23 C ATOM 116 CG ASN A 11 13.596 0.489 6.647 1.00 5.35 C ATOM 117 OD1 ASN A 11 13.712 -0.733 6.736 1.00 21.21 O ATOM 118 ND2 ASN A 11 14.594 1.278 6.264 1.00 31.24 N ATOM 0 H ASN A 11 11.904 -1.049 5.943 1.00 15.14 H new ATOM 0 HA ASN A 11 10.249 1.257 6.292 1.00 35.31 H new ATOM 0 HB2 ASN A 11 12.453 2.245 7.085 1.00 74.23 H new ATOM 0 HB3 ASN A 11 11.920 0.810 7.939 1.00 74.23 H new ATOM 0 HD21 ASN A 11 15.501 0.875 6.030 1.00 31.24 H new ATOM 0 HD22 ASN A 11 14.453 2.286 6.204 1.00 31.24 H new ATOM 125 N THR A 12 10.513 2.027 3.862 1.00 12.40 N ATOM 126 CA THR A 12 10.687 2.796 2.636 1.00 14.11 C ATOM 127 C THR A 12 10.147 4.213 2.794 1.00 33.13 C ATOM 128 O THR A 12 9.319 4.495 3.661 1.00 23.54 O ATOM 129 CB THR A 12 9.982 2.120 1.445 1.00 51.44 C ATOM 130 OG1 THR A 12 8.930 1.270 1.915 1.00 2.34 O ATOM 131 CG2 THR A 12 10.970 1.306 0.623 1.00 54.23 C ATOM 0 H THR A 12 9.553 1.735 4.044 1.00 12.40 H new ATOM 0 HA THR A 12 11.758 2.839 2.439 1.00 14.11 H new ATOM 0 HB THR A 12 9.561 2.900 0.811 1.00 51.44 H new ATOM 0 HG1 THR A 12 8.486 0.846 1.151 1.00 2.34 H new ATOM 0 HG21 THR A 12 10.449 0.838 -0.212 1.00 54.23 H new ATOM 0 HG22 THR A 12 11.753 1.961 0.241 1.00 54.23 H new ATOM 0 HG23 THR A 12 11.417 0.535 1.250 1.00 54.23 H new ATOM 139 N PRO A 13 10.624 5.128 1.937 1.00 34.13 N ATOM 140 CA PRO A 13 10.201 6.531 1.962 1.00 40.34 C ATOM 141 C PRO A 13 8.758 6.710 1.502 1.00 0.33 C ATOM 142 O PRO A 13 8.499 6.993 0.333 1.00 31.24 O ATOM 143 CB PRO A 13 11.162 7.208 0.981 1.00 1.21 C ATOM 144 CG PRO A 13 11.587 6.121 0.055 1.00 34.14 C ATOM 145 CD PRO A 13 11.612 4.863 0.878 1.00 32.43 C ATOM 0 HA PRO A 13 10.232 6.948 2.968 1.00 40.34 H new ATOM 0 HB2 PRO A 13 10.671 8.018 0.442 1.00 1.21 H new ATOM 0 HB3 PRO A 13 12.016 7.642 1.500 1.00 1.21 H new ATOM 0 HG2 PRO A 13 10.894 6.027 -0.781 1.00 34.14 H new ATOM 0 HG3 PRO A 13 12.570 6.330 -0.368 1.00 34.14 H new ATOM 0 HD2 PRO A 13 11.341 3.990 0.285 1.00 32.43 H new ATOM 0 HD3 PRO A 13 12.603 4.673 1.291 1.00 32.43 H new ATOM 153 N GLY A 14 7.821 6.544 2.431 1.00 1.11 N ATOM 154 CA GLY A 14 6.415 6.692 2.102 1.00 65.35 C ATOM 155 C GLY A 14 5.627 5.420 2.343 1.00 13.02 C ATOM 156 O GLY A 14 4.433 5.355 2.047 1.00 64.24 O ATOM 0 H GLY A 14 8.011 6.310 3.405 1.00 1.11 H new ATOM 0 HA2 GLY A 14 5.988 7.499 2.698 1.00 65.35 H new ATOM 0 HA3 GLY A 14 6.318 6.983 1.056 1.00 65.35 H new ATOM 160 N CYS A 15 6.294 4.405 2.882 1.00 41.10 N ATOM 161 CA CYS A 15 5.649 3.128 3.162 1.00 64.23 C ATOM 162 C CYS A 15 6.195 2.513 4.447 1.00 24.21 C ATOM 163 O CYS A 15 7.323 2.794 4.853 1.00 5.05 O ATOM 164 CB CYS A 15 5.856 2.162 1.993 1.00 31.23 C ATOM 165 SG CYS A 15 4.323 1.718 1.116 1.00 74.23 S ATOM 0 H CYS A 15 7.282 4.442 3.134 1.00 41.10 H new ATOM 0 HA CYS A 15 4.582 3.309 3.292 1.00 64.23 H new ATOM 0 HB2 CYS A 15 6.551 2.611 1.283 1.00 31.23 H new ATOM 0 HB3 CYS A 15 6.325 1.252 2.366 1.00 31.23 H new ATOM 170 N THR A 16 5.387 1.671 5.084 1.00 61.23 N ATOM 171 CA THR A 16 5.788 1.016 6.323 1.00 54.42 C ATOM 172 C THR A 16 5.601 -0.494 6.232 1.00 12.34 C ATOM 173 O THR A 16 4.805 -0.984 5.431 1.00 62.34 O ATOM 174 CB THR A 16 4.986 1.550 7.525 1.00 52.43 C ATOM 175 OG1 THR A 16 3.622 1.766 7.147 1.00 53.44 O ATOM 176 CG2 THR A 16 5.586 2.849 8.041 1.00 12.34 C ATOM 0 H THR A 16 4.451 1.427 4.762 1.00 61.23 H new ATOM 0 HA THR A 16 6.844 1.240 6.472 1.00 54.42 H new ATOM 0 HB THR A 16 5.028 0.807 8.321 1.00 52.43 H new ATOM 0 HG1 THR A 16 3.394 1.179 6.396 1.00 53.44 H new ATOM 0 HG21 THR A 16 5.003 3.207 8.890 1.00 12.34 H new ATOM 0 HG22 THR A 16 6.615 2.675 8.355 1.00 12.34 H new ATOM 0 HG23 THR A 16 5.570 3.597 7.248 1.00 12.34 H new ATOM 184 N CYS A 17 6.338 -1.227 7.060 1.00 60.03 N ATOM 185 CA CYS A 17 6.254 -2.682 7.074 1.00 72.42 C ATOM 186 C CYS A 17 5.018 -3.148 7.838 1.00 21.35 C ATOM 187 O CYS A 17 4.616 -2.530 8.824 1.00 33.41 O ATOM 188 CB CYS A 17 7.513 -3.281 7.704 1.00 11.10 C ATOM 189 SG CYS A 17 7.558 -5.102 7.690 1.00 72.03 S ATOM 0 H CYS A 17 7.000 -0.837 7.730 1.00 60.03 H new ATOM 0 HA CYS A 17 6.173 -3.026 6.043 1.00 72.42 H new ATOM 0 HB2 CYS A 17 8.387 -2.903 7.174 1.00 11.10 H new ATOM 0 HB3 CYS A 17 7.591 -2.934 8.734 1.00 11.10 H new ATOM 194 N SER A 18 4.421 -4.243 7.377 1.00 41.51 N ATOM 195 CA SER A 18 3.229 -4.790 8.015 1.00 44.13 C ATOM 196 C SER A 18 3.251 -6.315 7.988 1.00 71.22 C ATOM 197 O SER A 18 2.300 -6.952 7.534 1.00 20.14 O ATOM 198 CB SER A 18 1.969 -4.274 7.317 1.00 3.12 C ATOM 199 OG SER A 18 1.751 -2.904 7.606 1.00 45.32 O ATOM 0 H SER A 18 4.743 -4.769 6.564 1.00 41.51 H new ATOM 0 HA SER A 18 3.220 -4.462 9.054 1.00 44.13 H new ATOM 0 HB2 SER A 18 2.064 -4.411 6.240 1.00 3.12 H new ATOM 0 HB3 SER A 18 1.107 -4.858 7.638 1.00 3.12 H new ATOM 0 HG SER A 18 0.868 -2.636 7.275 1.00 45.32 H new ATOM 205 N TRP A 19 4.342 -6.894 8.476 1.00 0.52 N ATOM 206 CA TRP A 19 4.489 -8.344 8.509 1.00 75.44 C ATOM 207 C TRP A 19 3.156 -9.019 8.815 1.00 61.32 C ATOM 208 O TRP A 19 2.386 -8.570 9.664 1.00 50.33 O ATOM 209 CB TRP A 19 5.531 -8.749 9.552 1.00 20.11 C ATOM 210 CG TRP A 19 5.972 -10.176 9.429 1.00 70.24 C ATOM 211 CD1 TRP A 19 7.070 -10.640 8.763 1.00 63.05 C ATOM 212 CD2 TRP A 19 5.323 -11.325 9.985 1.00 40.21 C ATOM 213 NE1 TRP A 19 7.143 -12.008 8.871 1.00 2.22 N ATOM 214 CE2 TRP A 19 6.084 -12.452 9.617 1.00 75.01 C ATOM 215 CE3 TRP A 19 4.175 -11.511 10.760 1.00 40.23 C ATOM 216 CZ2 TRP A 19 5.731 -13.744 9.997 1.00 35.10 C ATOM 217 CZ3 TRP A 19 3.826 -12.794 11.136 1.00 51.22 C ATOM 218 CH2 TRP A 19 4.602 -13.897 10.755 1.00 13.12 C ATOM 0 H TRP A 19 5.138 -6.381 8.854 1.00 0.52 H new ATOM 0 HA TRP A 19 4.824 -8.672 7.525 1.00 75.44 H new ATOM 0 HB2 TRP A 19 6.400 -8.098 9.458 1.00 20.11 H new ATOM 0 HB3 TRP A 19 5.119 -8.588 10.548 1.00 20.11 H new ATOM 0 HD1 TRP A 19 7.777 -10.022 8.230 1.00 63.05 H new ATOM 0 HE1 TRP A 19 7.868 -12.597 8.462 1.00 2.22 H new ATOM 0 HE3 TRP A 19 3.571 -10.667 11.060 1.00 40.23 H new ATOM 0 HZ2 TRP A 19 6.327 -14.595 9.704 1.00 35.10 H new ATOM 0 HZ3 TRP A 19 2.940 -12.949 11.734 1.00 51.22 H new ATOM 0 HH2 TRP A 19 4.303 -14.887 11.066 1.00 13.12 H new ATOM 229 N PRO A 20 2.875 -10.125 8.109 1.00 43.31 N ATOM 230 CA PRO A 20 3.784 -10.669 7.095 1.00 1.14 C ATOM 231 C PRO A 20 3.870 -9.782 5.858 1.00 61.10 C ATOM 232 O PRO A 20 4.937 -9.630 5.264 1.00 65.45 O ATOM 233 CB PRO A 20 3.155 -12.019 6.743 1.00 32.00 C ATOM 234 CG PRO A 20 1.709 -11.859 7.066 1.00 42.02 C ATOM 235 CD PRO A 20 1.649 -10.928 8.245 1.00 31.23 C ATOM 0 HA PRO A 20 4.807 -10.743 7.463 1.00 1.14 H new ATOM 0 HB2 PRO A 20 3.301 -12.261 5.690 1.00 32.00 H new ATOM 0 HB3 PRO A 20 3.603 -12.827 7.321 1.00 32.00 H new ATOM 0 HG2 PRO A 20 1.162 -11.449 6.217 1.00 42.02 H new ATOM 0 HG3 PRO A 20 1.254 -12.820 7.304 1.00 42.02 H new ATOM 0 HD2 PRO A 20 0.755 -10.304 8.219 1.00 31.23 H new ATOM 0 HD3 PRO A 20 1.629 -11.475 9.188 1.00 31.23 H new ATOM 243 N VAL A 21 2.740 -9.197 5.475 1.00 75.43 N ATOM 244 CA VAL A 21 2.688 -8.324 4.308 1.00 12.14 C ATOM 245 C VAL A 21 3.473 -7.040 4.548 1.00 3.54 C ATOM 246 O VAL A 21 4.211 -6.924 5.528 1.00 40.35 O ATOM 247 CB VAL A 21 1.236 -7.964 3.941 1.00 40.31 C ATOM 248 CG1 VAL A 21 0.387 -9.221 3.823 1.00 3.53 C ATOM 249 CG2 VAL A 21 0.648 -7.008 4.968 1.00 4.20 C ATOM 0 H VAL A 21 1.848 -9.312 5.956 1.00 75.43 H new ATOM 0 HA VAL A 21 3.138 -8.873 3.481 1.00 12.14 H new ATOM 0 HB VAL A 21 1.238 -7.464 2.972 1.00 40.31 H new ATOM 0 HG11 VAL A 21 -0.635 -8.946 3.563 1.00 3.53 H new ATOM 0 HG12 VAL A 21 0.798 -9.866 3.046 1.00 3.53 H new ATOM 0 HG13 VAL A 21 0.389 -9.752 4.775 1.00 3.53 H new ATOM 0 HG21 VAL A 21 -0.378 -6.764 4.693 1.00 4.20 H new ATOM 0 HG22 VAL A 21 0.658 -7.479 5.951 1.00 4.20 H new ATOM 0 HG23 VAL A 21 1.242 -6.095 4.997 1.00 4.20 H new ATOM 259 N CYS A 22 3.310 -6.076 3.649 1.00 52.45 N ATOM 260 CA CYS A 22 4.003 -4.798 3.761 1.00 30.11 C ATOM 261 C CYS A 22 3.171 -3.672 3.153 1.00 22.40 C ATOM 262 O CYS A 22 2.529 -3.850 2.119 1.00 50.22 O ATOM 263 CB CYS A 22 5.366 -4.871 3.070 1.00 52.24 C ATOM 264 SG CYS A 22 6.210 -3.264 2.919 1.00 10.40 S ATOM 0 H CYS A 22 2.703 -6.156 2.833 1.00 52.45 H new ATOM 0 HA CYS A 22 4.151 -4.585 4.820 1.00 30.11 H new ATOM 0 HB2 CYS A 22 6.007 -5.555 3.626 1.00 52.24 H new ATOM 0 HB3 CYS A 22 5.235 -5.295 2.075 1.00 52.24 H new ATOM 269 N GLY A 23 3.189 -2.513 3.804 1.00 53.03 N ATOM 270 CA GLY A 23 2.433 -1.375 3.313 1.00 60.41 C ATOM 271 C GLY A 23 2.014 -0.434 4.425 1.00 62.22 C ATOM 272 O GLY A 23 2.759 0.475 4.792 1.00 21.12 O ATOM 0 H GLY A 23 3.713 -2.342 4.662 1.00 53.03 H new ATOM 0 HA2 GLY A 23 3.035 -0.829 2.587 1.00 60.41 H new ATOM 0 HA3 GLY A 23 1.546 -1.731 2.789 1.00 60.41 H new ATOM 276 N HIS A 24 0.818 -0.650 4.962 1.00 75.52 N ATOM 277 CA HIS A 24 0.300 0.187 6.038 1.00 31.22 C ATOM 278 C HIS A 24 -0.649 -0.604 6.934 1.00 64.43 C ATOM 279 O HIS A 24 -0.764 -1.824 6.809 1.00 53.22 O ATOM 280 CB HIS A 24 -0.421 1.406 5.463 1.00 74.14 C ATOM 281 CG HIS A 24 0.424 2.217 4.530 1.00 61.03 C ATOM 282 ND1 HIS A 24 1.256 3.231 4.956 1.00 33.34 N ATOM 283 CD2 HIS A 24 0.565 2.158 3.185 1.00 52.03 C ATOM 284 CE1 HIS A 24 1.870 3.761 3.914 1.00 0.42 C ATOM 285 NE2 HIS A 24 1.469 3.128 2.827 1.00 54.01 N ATOM 0 H HIS A 24 0.189 -1.398 4.670 1.00 75.52 H new ATOM 0 HA HIS A 24 1.144 0.524 6.640 1.00 31.22 H new ATOM 0 HB2 HIS A 24 -1.314 1.073 4.935 1.00 74.14 H new ATOM 0 HB3 HIS A 24 -0.754 2.041 6.284 1.00 74.14 H new ATOM 0 HD2 HIS A 24 0.060 1.475 2.518 1.00 52.03 H new ATOM 0 HE1 HIS A 24 2.580 4.574 3.946 1.00 0.42 H new ATOM 0 HE2 HIS A 24 1.780 3.327 1.876 1.00 54.01 H new ATOM 293 N PHE A 25 -1.325 0.097 7.837 1.00 3.23 N ATOM 294 CA PHE A 25 -2.262 -0.540 8.755 1.00 2.12 C ATOM 295 C PHE A 25 -3.692 -0.091 8.471 1.00 51.32 C ATOM 296 O PHE A 25 -4.631 -0.882 8.556 1.00 32.31 O ATOM 297 CB PHE A 25 -1.891 -0.214 10.204 1.00 54.15 C ATOM 298 CG PHE A 25 -0.556 0.459 10.344 1.00 62.32 C ATOM 299 CD1 PHE A 25 0.601 -0.291 10.486 1.00 72.15 C ATOM 300 CD2 PHE A 25 -0.457 1.841 10.333 1.00 24.44 C ATOM 301 CE1 PHE A 25 1.831 0.325 10.616 1.00 52.44 C ATOM 302 CE2 PHE A 25 0.771 2.463 10.463 1.00 71.23 C ATOM 303 CZ PHE A 25 1.916 1.704 10.603 1.00 62.11 C ATOM 0 H PHE A 25 -1.242 1.107 7.953 1.00 3.23 H new ATOM 0 HA PHE A 25 -2.202 -1.618 8.606 1.00 2.12 H new ATOM 0 HB2 PHE A 25 -2.660 0.430 10.632 1.00 54.15 H new ATOM 0 HB3 PHE A 25 -1.887 -1.136 10.786 1.00 54.15 H new ATOM 0 HD1 PHE A 25 0.540 -1.369 10.495 1.00 72.15 H new ATOM 0 HD2 PHE A 25 -1.349 2.439 10.222 1.00 24.44 H new ATOM 0 HE1 PHE A 25 2.725 -0.271 10.728 1.00 52.44 H new ATOM 0 HE2 PHE A 25 0.835 3.541 10.455 1.00 71.23 H new ATOM 0 HZ PHE A 25 2.877 2.188 10.702 1.00 62.11 H new ATOM 313 N ARG A 26 -3.849 1.185 8.133 1.00 12.01 N ATOM 314 CA ARG A 26 -5.164 1.741 7.838 1.00 73.22 C ATOM 315 C ARG A 26 -5.636 1.314 6.451 1.00 42.33 C ATOM 316 O ARG A 26 -6.692 0.699 6.305 1.00 13.54 O ATOM 317 CB ARG A 26 -5.128 3.267 7.929 1.00 55.50 C ATOM 318 CG ARG A 26 -5.816 3.820 9.167 1.00 24.00 C ATOM 319 CD ARG A 26 -7.323 3.896 8.980 1.00 21.04 C ATOM 320 NE ARG A 26 -7.997 4.407 10.171 1.00 23.11 N ATOM 321 CZ ARG A 26 -8.113 3.719 11.302 1.00 53.24 C ATOM 322 NH1 ARG A 26 -7.603 2.499 11.395 1.00 73.12 N ATOM 323 NH2 ARG A 26 -8.741 4.252 12.342 1.00 3.32 N ATOM 0 H ARG A 26 -3.082 1.853 8.057 1.00 12.01 H new ATOM 0 HA ARG A 26 -5.867 1.357 8.577 1.00 73.22 H new ATOM 0 HB2 ARG A 26 -4.090 3.599 7.922 1.00 55.50 H new ATOM 0 HB3 ARG A 26 -5.602 3.687 7.042 1.00 55.50 H new ATOM 0 HG2 ARG A 26 -5.586 3.188 10.025 1.00 24.00 H new ATOM 0 HG3 ARG A 26 -5.425 4.813 9.389 1.00 24.00 H new ATOM 0 HD2 ARG A 26 -7.551 4.540 8.130 1.00 21.04 H new ATOM 0 HD3 ARG A 26 -7.709 2.905 8.742 1.00 21.04 H new ATOM 0 HE ARG A 26 -8.401 5.343 10.132 1.00 23.11 H new ATOM 0 HH11 ARG A 26 -7.120 2.086 10.597 1.00 73.12 H new ATOM 0 HH12 ARG A 26 -7.694 1.973 12.264 1.00 73.12 H new ATOM 0 HH21 ARG A 26 -9.135 5.190 12.274 1.00 3.32 H new ATOM 0 HH22 ARG A 26 -8.830 3.723 13.210 1.00 3.32 H new ATOM 337 N TRP A 27 -4.846 1.645 5.436 1.00 50.44 N ATOM 338 CA TRP A 27 -5.183 1.297 4.060 1.00 51.00 C ATOM 339 C TRP A 27 -4.672 -0.096 3.710 1.00 21.13 C ATOM 340 O TRP A 27 -5.455 -1.028 3.530 1.00 42.32 O ATOM 341 CB TRP A 27 -4.596 2.327 3.093 1.00 34.31 C ATOM 342 CG TRP A 27 -4.868 3.744 3.498 1.00 54.04 C ATOM 343 CD1 TRP A 27 -6.086 4.298 3.775 1.00 44.04 C ATOM 344 CD2 TRP A 27 -3.902 4.787 3.668 1.00 35.14 C ATOM 345 NE1 TRP A 27 -5.934 5.623 4.107 1.00 34.44 N ATOM 346 CE2 TRP A 27 -4.605 5.947 4.051 1.00 63.34 C ATOM 347 CE3 TRP A 27 -2.513 4.853 3.538 1.00 42.51 C ATOM 348 CZ2 TRP A 27 -3.963 7.156 4.301 1.00 2.52 C ATOM 349 CZ3 TRP A 27 -1.877 6.055 3.787 1.00 52.03 C ATOM 350 CH2 TRP A 27 -2.602 7.193 4.166 1.00 44.03 C ATOM 0 H TRP A 27 -3.968 2.154 5.540 1.00 50.44 H new ATOM 0 HA TRP A 27 -6.269 1.299 3.967 1.00 51.00 H new ATOM 0 HB2 TRP A 27 -3.519 2.177 3.024 1.00 34.31 H new ATOM 0 HB3 TRP A 27 -5.007 2.156 2.098 1.00 34.31 H new ATOM 0 HD1 TRP A 27 -7.029 3.772 3.738 1.00 44.04 H new ATOM 0 HE1 TRP A 27 -6.689 6.262 4.355 1.00 34.44 H new ATOM 0 HE3 TRP A 27 -1.946 3.981 3.248 1.00 42.51 H new ATOM 0 HZ2 TRP A 27 -4.520 8.035 4.592 1.00 2.52 H new ATOM 0 HZ3 TRP A 27 -0.803 6.118 3.688 1.00 52.03 H new ATOM 0 HH2 TRP A 27 -2.076 8.117 4.355 1.00 44.03 H new ATOM 361 N GLY A 28 -3.352 -0.232 3.616 1.00 14.43 N ATOM 362 CA GLY A 28 -2.760 -1.515 3.288 1.00 30.25 C ATOM 363 C GLY A 28 -2.383 -1.623 1.824 1.00 10.23 C ATOM 364 O GLY A 28 -2.848 -2.519 1.120 1.00 53.00 O ATOM 0 H GLY A 28 -2.683 0.524 3.761 1.00 14.43 H new ATOM 0 HA2 GLY A 28 -1.872 -1.669 3.901 1.00 30.25 H new ATOM 0 HA3 GLY A 28 -3.462 -2.310 3.539 1.00 30.25 H new ATOM 368 N VAL A 29 -1.538 -0.706 1.363 1.00 14.43 N ATOM 369 CA VAL A 29 -1.099 -0.701 -0.027 1.00 55.41 C ATOM 370 C VAL A 29 0.331 -0.188 -0.150 1.00 10.21 C ATOM 371 O VAL A 29 0.671 0.868 0.385 1.00 60.45 O ATOM 372 CB VAL A 29 -2.022 0.168 -0.904 1.00 25.44 C ATOM 373 CG1 VAL A 29 -3.349 -0.535 -1.142 1.00 71.51 C ATOM 374 CG2 VAL A 29 -2.238 1.530 -0.262 1.00 61.11 C ATOM 0 H VAL A 29 -1.144 0.043 1.932 1.00 14.43 H new ATOM 0 HA VAL A 29 -1.143 -1.732 -0.377 1.00 55.41 H new ATOM 0 HB VAL A 29 -1.540 0.319 -1.870 1.00 25.44 H new ATOM 0 HG11 VAL A 29 -3.987 0.093 -1.763 1.00 71.51 H new ATOM 0 HG12 VAL A 29 -3.172 -1.484 -1.648 1.00 71.51 H new ATOM 0 HG13 VAL A 29 -3.840 -0.719 -0.186 1.00 71.51 H new ATOM 0 HG21 VAL A 29 -2.892 2.131 -0.894 1.00 61.11 H new ATOM 0 HG22 VAL A 29 -2.698 1.402 0.718 1.00 61.11 H new ATOM 0 HG23 VAL A 29 -1.279 2.035 -0.149 1.00 61.11 H new