USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, 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 Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 51:sc= 0.887 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot -170:sc= -0.544 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -171:sc= 0.881 USER MOD Single : A 24 HIS : no HD1:sc= -0.052 X(o=-0.052,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.413 0.104 0.128 1.00 4.12 N ATOM 2 CA CYS A 1 2.349 0.094 -0.989 1.00 45.34 C ATOM 3 C CYS A 1 2.044 -1.056 -1.945 1.00 12.41 C ATOM 4 O CYS A 1 2.000 -0.872 -3.161 1.00 4.34 O ATOM 5 CB CYS A 1 3.786 -0.022 -0.477 1.00 45.02 C ATOM 6 SG CYS A 1 4.725 1.538 -0.536 1.00 2.11 S ATOM 0 H3 CYS A 1 1.640 0.895 0.764 1.00 4.12 H new ATOM 0 HA CYS A 1 2.238 1.033 -1.531 1.00 45.34 H new ATOM 0 HB2 CYS A 1 3.766 -0.383 0.551 1.00 45.02 H new ATOM 0 HB3 CYS A 1 4.311 -0.772 -1.068 1.00 45.02 H new ATOM 11 N GLY A 2 1.832 -2.243 -1.385 1.00 1.10 N ATOM 12 CA GLY A 2 1.533 -3.405 -2.201 1.00 21.21 C ATOM 13 C GLY A 2 2.668 -4.410 -2.217 1.00 0.11 C ATOM 14 O GLY A 2 2.957 -5.012 -3.250 1.00 60.13 O ATOM 0 H GLY A 2 1.862 -2.421 -0.381 1.00 1.10 H new ATOM 0 HA2 GLY A 2 0.631 -3.887 -1.825 1.00 21.21 H new ATOM 0 HA3 GLY A 2 1.322 -3.084 -3.221 1.00 21.21 H new ATOM 18 N GLU A 3 3.314 -4.590 -1.069 1.00 15.42 N ATOM 19 CA GLU A 3 4.425 -5.527 -0.957 1.00 1.22 C ATOM 20 C GLU A 3 4.346 -6.311 0.350 1.00 1.20 C ATOM 21 O GLU A 3 3.384 -6.183 1.108 1.00 53.22 O ATOM 22 CB GLU A 3 5.759 -4.782 -1.038 1.00 22.04 C ATOM 23 CG GLU A 3 5.953 -4.020 -2.338 1.00 22.02 C ATOM 24 CD GLU A 3 6.473 -4.900 -3.458 1.00 35.31 C ATOM 25 OE1 GLU A 3 6.595 -6.124 -3.241 1.00 65.23 O ATOM 26 OE2 GLU A 3 6.756 -4.366 -4.550 1.00 61.03 O ATOM 0 H GLU A 3 3.087 -4.099 -0.204 1.00 15.42 H new ATOM 0 HA GLU A 3 4.359 -6.231 -1.787 1.00 1.22 H new ATOM 0 HB2 GLU A 3 5.827 -4.084 -0.204 1.00 22.04 H new ATOM 0 HB3 GLU A 3 6.573 -5.498 -0.921 1.00 22.04 H new ATOM 0 HG2 GLU A 3 5.004 -3.577 -2.640 1.00 22.02 H new ATOM 0 HG3 GLU A 3 6.650 -3.199 -2.173 1.00 22.02 H new ATOM 33 N THR A 4 5.365 -7.124 0.608 1.00 65.41 N ATOM 34 CA THR A 4 5.412 -7.931 1.821 1.00 51.21 C ATOM 35 C THR A 4 6.838 -8.051 2.347 1.00 35.00 C ATOM 36 O THR A 4 7.754 -8.412 1.609 1.00 64.53 O ATOM 37 CB THR A 4 4.845 -9.343 1.579 1.00 43.41 C ATOM 38 OG1 THR A 4 5.211 -10.209 2.659 1.00 63.03 O ATOM 39 CG2 THR A 4 5.360 -9.914 0.266 1.00 34.55 C ATOM 0 H THR A 4 6.170 -7.241 -0.008 1.00 65.41 H new ATOM 0 HA THR A 4 4.796 -7.423 2.563 1.00 51.21 H new ATOM 0 HB THR A 4 3.759 -9.271 1.524 1.00 43.41 H new ATOM 0 HG1 THR A 4 4.977 -9.786 3.511 1.00 63.03 H new ATOM 0 HG21 THR A 4 4.947 -10.911 0.116 1.00 34.55 H new ATOM 0 HG22 THR A 4 5.055 -9.267 -0.557 1.00 34.55 H new ATOM 0 HG23 THR A 4 6.448 -9.973 0.297 1.00 34.55 H new ATOM 47 N CYS A 5 7.018 -7.747 3.628 1.00 42.42 N ATOM 48 CA CYS A 5 8.333 -7.821 4.254 1.00 53.31 C ATOM 49 C CYS A 5 8.412 -9.004 5.214 1.00 11.24 C ATOM 50 O CYS A 5 8.624 -8.830 6.415 1.00 72.14 O ATOM 51 CB CYS A 5 8.639 -6.521 5.002 1.00 75.45 C ATOM 52 SG CYS A 5 7.359 -6.037 6.204 1.00 1.14 S ATOM 0 H CYS A 5 6.270 -7.447 4.253 1.00 42.42 H new ATOM 0 HA CYS A 5 9.075 -7.963 3.468 1.00 53.31 H new ATOM 0 HB2 CYS A 5 9.590 -6.630 5.524 1.00 75.45 H new ATOM 0 HB3 CYS A 5 8.763 -5.717 4.276 1.00 75.45 H new ATOM 57 N VAL A 6 8.240 -10.208 4.677 1.00 2.42 N ATOM 58 CA VAL A 6 8.293 -11.420 5.485 1.00 24.03 C ATOM 59 C VAL A 6 9.575 -11.476 6.309 1.00 10.51 C ATOM 60 O VAL A 6 9.608 -12.070 7.386 1.00 41.22 O ATOM 61 CB VAL A 6 8.205 -12.683 4.608 1.00 33.25 C ATOM 62 CG1 VAL A 6 8.265 -13.936 5.469 1.00 33.00 C ATOM 63 CG2 VAL A 6 6.935 -12.662 3.771 1.00 12.11 C ATOM 0 H VAL A 6 8.063 -10.370 3.686 1.00 2.42 H new ATOM 0 HA VAL A 6 7.434 -11.391 6.156 1.00 24.03 H new ATOM 0 HB VAL A 6 9.059 -12.695 3.931 1.00 33.25 H new ATOM 0 HG11 VAL A 6 8.201 -14.818 4.832 1.00 33.00 H new ATOM 0 HG12 VAL A 6 9.205 -13.954 6.021 1.00 33.00 H new ATOM 0 HG13 VAL A 6 7.432 -13.935 6.172 1.00 33.00 H new ATOM 0 HG21 VAL A 6 6.889 -13.562 3.157 1.00 12.11 H new ATOM 0 HG22 VAL A 6 6.066 -12.626 4.429 1.00 12.11 H new ATOM 0 HG23 VAL A 6 6.939 -11.783 3.126 1.00 12.11 H new ATOM 73 N GLY A 7 10.630 -10.851 5.795 1.00 2.21 N ATOM 74 CA GLY A 7 11.901 -10.841 6.497 1.00 54.45 C ATOM 75 C GLY A 7 11.871 -9.971 7.737 1.00 13.45 C ATOM 76 O GLY A 7 12.602 -10.218 8.695 1.00 5.41 O ATOM 0 H GLY A 7 10.628 -10.352 4.906 1.00 2.21 H new ATOM 0 HA2 GLY A 7 12.165 -11.860 6.778 1.00 54.45 H new ATOM 0 HA3 GLY A 7 12.681 -10.484 5.825 1.00 54.45 H new ATOM 80 N GLY A 8 11.022 -8.947 7.721 1.00 44.24 N ATOM 81 CA GLY A 8 10.917 -8.052 8.858 1.00 44.51 C ATOM 82 C GLY A 8 11.600 -6.720 8.613 1.00 60.51 C ATOM 83 O GLY A 8 12.059 -6.067 9.550 1.00 22.14 O ATOM 0 H GLY A 8 10.405 -8.722 6.940 1.00 44.24 H new ATOM 0 HA2 GLY A 8 9.865 -7.881 9.086 1.00 44.51 H new ATOM 0 HA3 GLY A 8 11.359 -8.528 9.733 1.00 44.51 H new ATOM 87 N THR A 9 11.669 -6.317 7.348 1.00 5.52 N ATOM 88 CA THR A 9 12.304 -5.056 6.982 1.00 35.40 C ATOM 89 C THR A 9 11.663 -4.461 5.733 1.00 23.31 C ATOM 90 O THR A 9 11.676 -5.073 4.665 1.00 72.33 O ATOM 91 CB THR A 9 13.813 -5.238 6.734 1.00 30.14 C ATOM 92 OG1 THR A 9 14.370 -4.034 6.196 1.00 14.31 O ATOM 93 CG2 THR A 9 14.069 -6.393 5.778 1.00 43.00 C ATOM 0 H THR A 9 11.293 -6.845 6.560 1.00 5.52 H new ATOM 0 HA THR A 9 12.161 -4.375 7.821 1.00 35.40 H new ATOM 0 HB THR A 9 14.291 -5.464 7.687 1.00 30.14 H new ATOM 0 HG1 THR A 9 15.330 -4.158 6.043 1.00 14.31 H new ATOM 0 HG21 THR A 9 15.142 -6.502 5.618 1.00 43.00 H new ATOM 0 HG22 THR A 9 13.670 -7.313 6.204 1.00 43.00 H new ATOM 0 HG23 THR A 9 13.579 -6.192 4.825 1.00 43.00 H new ATOM 101 N CYS A 10 11.104 -3.264 5.874 1.00 45.13 N ATOM 102 CA CYS A 10 10.459 -2.585 4.757 1.00 40.22 C ATOM 103 C CYS A 10 10.555 -1.070 4.912 1.00 5.21 C ATOM 104 O CYS A 10 9.549 -0.391 5.112 1.00 42.14 O ATOM 105 CB CYS A 10 8.992 -3.006 4.656 1.00 54.20 C ATOM 106 SG CYS A 10 8.398 -3.231 2.948 1.00 23.14 S ATOM 0 H CYS A 10 11.085 -2.744 6.751 1.00 45.13 H new ATOM 0 HA CYS A 10 10.977 -2.872 3.842 1.00 40.22 H new ATOM 0 HB2 CYS A 10 8.854 -3.939 5.203 1.00 54.20 H new ATOM 0 HB3 CYS A 10 8.375 -2.254 5.148 1.00 54.20 H new ATOM 111 N ASN A 11 11.774 -0.547 4.819 1.00 70.43 N ATOM 112 CA ASN A 11 12.003 0.887 4.949 1.00 14.11 C ATOM 113 C ASN A 11 11.919 1.577 3.591 1.00 63.22 C ATOM 114 O ASN A 11 12.933 1.781 2.922 1.00 0.40 O ATOM 115 CB ASN A 11 13.369 1.151 5.585 1.00 40.12 C ATOM 116 CG ASN A 11 13.514 0.488 6.941 1.00 72.32 C ATOM 117 OD1 ASN A 11 12.746 0.761 7.863 1.00 12.52 O ATOM 118 ND2 ASN A 11 14.502 -0.390 7.067 1.00 4.24 N ATOM 0 H ASN A 11 12.618 -1.095 4.654 1.00 70.43 H new ATOM 0 HA ASN A 11 11.225 1.297 5.593 1.00 14.11 H new ATOM 0 HB2 ASN A 11 14.152 0.787 4.920 1.00 40.12 H new ATOM 0 HB3 ASN A 11 13.515 2.226 5.692 1.00 40.12 H new ATOM 0 HD21 ASN A 11 14.648 -0.869 7.955 1.00 4.24 H new ATOM 0 HD22 ASN A 11 15.115 -0.585 6.275 1.00 4.24 H new ATOM 125 N THR A 12 10.704 1.934 3.188 1.00 12.42 N ATOM 126 CA THR A 12 10.487 2.601 1.910 1.00 21.42 C ATOM 127 C THR A 12 10.106 4.063 2.110 1.00 3.11 C ATOM 128 O THR A 12 9.575 4.455 3.150 1.00 64.15 O ATOM 129 CB THR A 12 9.384 1.902 1.092 1.00 5.03 C ATOM 130 OG1 THR A 12 8.496 1.200 1.968 1.00 35.40 O ATOM 131 CG2 THR A 12 9.988 0.931 0.089 1.00 41.02 C ATOM 0 H THR A 12 9.854 1.772 3.729 1.00 12.42 H new ATOM 0 HA THR A 12 11.427 2.546 1.361 1.00 21.42 H new ATOM 0 HB THR A 12 8.828 2.664 0.546 1.00 5.03 H new ATOM 0 HG1 THR A 12 7.896 0.633 1.440 1.00 35.40 H new ATOM 0 HG21 THR A 12 9.190 0.449 -0.477 1.00 41.02 H new ATOM 0 HG22 THR A 12 10.641 1.473 -0.594 1.00 41.02 H new ATOM 0 HG23 THR A 12 10.566 0.173 0.619 1.00 41.02 H new ATOM 139 N PRO A 13 10.382 4.892 1.092 1.00 70.40 N ATOM 140 CA PRO A 13 10.075 6.325 1.132 1.00 21.51 C ATOM 141 C PRO A 13 8.576 6.598 1.077 1.00 11.03 C ATOM 142 O PRO A 13 8.009 6.793 0.003 1.00 65.12 O ATOM 143 CB PRO A 13 10.764 6.870 -0.121 1.00 43.11 C ATOM 144 CG PRO A 13 10.841 5.707 -1.048 1.00 73.43 C ATOM 145 CD PRO A 13 11.014 4.493 -0.177 1.00 50.40 C ATOM 0 HA PRO A 13 10.415 6.789 2.058 1.00 21.51 H new ATOM 0 HB2 PRO A 13 10.195 7.689 -0.561 1.00 43.11 H new ATOM 0 HB3 PRO A 13 11.756 7.258 0.110 1.00 43.11 H new ATOM 0 HG2 PRO A 13 9.937 5.629 -1.651 1.00 73.43 H new ATOM 0 HG3 PRO A 13 11.677 5.814 -1.739 1.00 73.43 H new ATOM 0 HD2 PRO A 13 10.531 3.616 -0.609 1.00 50.40 H new ATOM 0 HD3 PRO A 13 12.066 4.242 -0.041 1.00 50.40 H new ATOM 153 N GLY A 14 7.938 6.611 2.244 1.00 3.51 N ATOM 154 CA GLY A 14 6.510 6.863 2.306 1.00 23.51 C ATOM 155 C GLY A 14 5.719 5.621 2.668 1.00 54.45 C ATOM 156 O GLY A 14 4.488 5.629 2.632 1.00 73.43 O ATOM 0 H GLY A 14 8.385 6.452 3.147 1.00 3.51 H new ATOM 0 HA2 GLY A 14 6.313 7.643 3.041 1.00 23.51 H new ATOM 0 HA3 GLY A 14 6.168 7.240 1.342 1.00 23.51 H new ATOM 160 N CYS A 15 6.425 4.551 3.015 1.00 3.34 N ATOM 161 CA CYS A 15 5.782 3.296 3.383 1.00 71.31 C ATOM 162 C CYS A 15 6.500 2.640 4.559 1.00 41.30 C ATOM 163 O CYS A 15 7.665 2.934 4.832 1.00 34.42 O ATOM 164 CB CYS A 15 5.760 2.341 2.188 1.00 64.42 C ATOM 165 SG CYS A 15 4.245 2.442 1.182 1.00 50.20 S ATOM 0 H CYS A 15 7.444 4.528 3.049 1.00 3.34 H new ATOM 0 HA CYS A 15 4.758 3.516 3.683 1.00 71.31 H new ATOM 0 HB2 CYS A 15 6.620 2.552 1.552 1.00 64.42 H new ATOM 0 HB3 CYS A 15 5.875 1.320 2.551 1.00 64.42 H new ATOM 170 N THR A 16 5.797 1.750 5.253 1.00 44.21 N ATOM 171 CA THR A 16 6.366 1.054 6.400 1.00 61.53 C ATOM 172 C THR A 16 6.188 -0.455 6.270 1.00 2.13 C ATOM 173 O THR A 16 5.582 -0.939 5.314 1.00 21.21 O ATOM 174 CB THR A 16 5.723 1.524 7.718 1.00 21.31 C ATOM 175 OG1 THR A 16 5.084 2.791 7.527 1.00 72.41 O ATOM 176 CG2 THR A 16 6.767 1.638 8.819 1.00 60.32 C ATOM 0 H THR A 16 4.833 1.494 5.040 1.00 44.21 H new ATOM 0 HA THR A 16 7.430 1.292 6.419 1.00 61.53 H new ATOM 0 HB THR A 16 4.980 0.785 8.018 1.00 21.31 H new ATOM 0 HG1 THR A 16 4.676 3.082 8.369 1.00 72.41 H new ATOM 0 HG21 THR A 16 6.289 1.972 9.740 1.00 60.32 H new ATOM 0 HG22 THR A 16 7.231 0.665 8.982 1.00 60.32 H new ATOM 0 HG23 THR A 16 7.530 2.359 8.524 1.00 60.32 H new ATOM 184 N CYS A 17 6.719 -1.194 7.239 1.00 44.24 N ATOM 185 CA CYS A 17 6.619 -2.648 7.234 1.00 64.23 C ATOM 186 C CYS A 17 5.412 -3.113 8.042 1.00 34.13 C ATOM 187 O CYS A 17 5.068 -2.517 9.063 1.00 52.54 O ATOM 188 CB CYS A 17 7.897 -3.270 7.801 1.00 31.12 C ATOM 189 SG CYS A 17 7.929 -5.090 7.739 1.00 33.53 S ATOM 0 H CYS A 17 7.223 -0.809 8.038 1.00 44.24 H new ATOM 0 HA CYS A 17 6.491 -2.975 6.202 1.00 64.23 H new ATOM 0 HB2 CYS A 17 8.753 -2.883 7.248 1.00 31.12 H new ATOM 0 HB3 CYS A 17 8.016 -2.950 8.836 1.00 31.12 H new ATOM 194 N SER A 18 4.772 -4.182 7.579 1.00 61.22 N ATOM 195 CA SER A 18 3.601 -4.726 8.256 1.00 12.43 C ATOM 196 C SER A 18 3.575 -6.248 8.160 1.00 22.12 C ATOM 197 O SER A 18 2.588 -6.836 7.720 1.00 74.40 O ATOM 198 CB SER A 18 2.321 -4.144 7.653 1.00 11.32 C ATOM 199 OG SER A 18 2.229 -2.751 7.899 1.00 35.21 O ATOM 0 H SER A 18 5.045 -4.689 6.737 1.00 61.22 H new ATOM 0 HA SER A 18 3.659 -4.447 9.308 1.00 12.43 H new ATOM 0 HB2 SER A 18 2.305 -4.329 6.579 1.00 11.32 H new ATOM 0 HB3 SER A 18 1.453 -4.649 8.077 1.00 11.32 H new ATOM 0 HG SER A 18 1.344 -2.429 7.627 1.00 35.21 H new ATOM 205 N TRP A 19 4.668 -6.879 8.575 1.00 13.22 N ATOM 206 CA TRP A 19 4.772 -8.333 8.536 1.00 33.13 C ATOM 207 C TRP A 19 3.432 -8.984 8.864 1.00 42.43 C ATOM 208 O TRP A 19 2.709 -8.552 9.762 1.00 73.14 O ATOM 209 CB TRP A 19 5.840 -8.815 9.519 1.00 45.03 C ATOM 210 CG TRP A 19 6.190 -10.263 9.353 1.00 34.13 C ATOM 211 CD1 TRP A 19 7.250 -10.777 8.662 1.00 15.11 C ATOM 212 CD2 TRP A 19 5.476 -11.383 9.888 1.00 73.21 C ATOM 213 NE1 TRP A 19 7.237 -12.149 8.735 1.00 65.02 N ATOM 214 CE2 TRP A 19 6.160 -12.546 9.482 1.00 40.41 C ATOM 215 CE3 TRP A 19 4.327 -11.517 10.672 1.00 74.34 C ATOM 216 CZ2 TRP A 19 5.731 -13.823 9.833 1.00 54.40 C ATOM 217 CZ3 TRP A 19 3.902 -12.786 11.019 1.00 54.50 C ATOM 218 CH2 TRP A 19 4.602 -13.924 10.601 1.00 65.53 C ATOM 0 H TRP A 19 5.494 -6.407 8.942 1.00 13.22 H new ATOM 0 HA TRP A 19 5.059 -8.624 7.526 1.00 33.13 H new ATOM 0 HB2 TRP A 19 6.740 -8.214 9.390 1.00 45.03 H new ATOM 0 HB3 TRP A 19 5.488 -8.648 10.537 1.00 45.03 H new ATOM 0 HD1 TRP A 19 7.989 -10.191 8.136 1.00 15.11 H new ATOM 0 HE1 TRP A 19 7.920 -12.772 8.303 1.00 65.02 H new ATOM 0 HE3 TRP A 19 3.781 -10.645 11.001 1.00 74.34 H new ATOM 0 HZ2 TRP A 19 6.269 -14.702 9.511 1.00 54.40 H new ATOM 0 HZ3 TRP A 19 3.014 -12.901 11.623 1.00 54.50 H new ATOM 0 HH2 TRP A 19 4.244 -14.901 10.890 1.00 65.53 H new ATOM 229 N PRO A 20 3.092 -10.047 8.120 1.00 11.13 N ATOM 230 CA PRO A 20 3.945 -10.569 7.049 1.00 72.15 C ATOM 231 C PRO A 20 4.011 -9.629 5.850 1.00 55.22 C ATOM 232 O PRO A 20 5.060 -9.477 5.224 1.00 12.21 O ATOM 233 CB PRO A 20 3.262 -11.883 6.661 1.00 64.24 C ATOM 234 CG PRO A 20 1.836 -11.697 7.047 1.00 74.53 C ATOM 235 CD PRO A 20 1.848 -10.821 8.268 1.00 11.24 C ATOM 0 HA PRO A 20 4.979 -10.689 7.373 1.00 72.15 H new ATOM 0 HB2 PRO A 20 3.361 -12.080 5.594 1.00 64.24 H new ATOM 0 HB3 PRO A 20 3.707 -12.730 7.184 1.00 64.24 H new ATOM 0 HG2 PRO A 20 1.271 -11.232 6.239 1.00 74.53 H new ATOM 0 HG3 PRO A 20 1.361 -12.655 7.259 1.00 74.53 H new ATOM 0 HD2 PRO A 20 0.973 -10.172 8.306 1.00 11.24 H new ATOM 0 HD3 PRO A 20 1.848 -11.410 9.185 1.00 11.24 H new ATOM 243 N VAL A 21 2.883 -8.999 5.535 1.00 70.22 N ATOM 244 CA VAL A 21 2.813 -8.072 4.412 1.00 62.13 C ATOM 245 C VAL A 21 3.651 -6.826 4.675 1.00 40.02 C ATOM 246 O VAL A 21 4.420 -6.773 5.635 1.00 45.13 O ATOM 247 CB VAL A 21 1.361 -7.649 4.123 1.00 74.15 C ATOM 248 CG1 VAL A 21 0.468 -8.872 3.975 1.00 15.45 C ATOM 249 CG2 VAL A 21 0.845 -6.731 5.220 1.00 0.13 C ATOM 0 H VAL A 21 2.005 -9.114 6.042 1.00 70.22 H new ATOM 0 HA VAL A 21 3.210 -8.597 3.543 1.00 62.13 H new ATOM 0 HB VAL A 21 1.342 -7.099 3.182 1.00 74.15 H new ATOM 0 HG11 VAL A 21 -0.554 -8.554 3.771 1.00 15.45 H new ATOM 0 HG12 VAL A 21 0.828 -9.487 3.150 1.00 15.45 H new ATOM 0 HG13 VAL A 21 0.490 -9.452 4.897 1.00 15.45 H new ATOM 0 HG21 VAL A 21 -0.183 -6.442 4.999 1.00 0.13 H new ATOM 0 HG22 VAL A 21 0.878 -7.253 6.176 1.00 0.13 H new ATOM 0 HG23 VAL A 21 1.470 -5.839 5.272 1.00 0.13 H new ATOM 259 N CYS A 22 3.496 -5.824 3.816 1.00 4.32 N ATOM 260 CA CYS A 22 4.238 -4.576 3.955 1.00 62.35 C ATOM 261 C CYS A 22 3.429 -3.400 3.417 1.00 50.34 C ATOM 262 O CYS A 22 2.748 -3.514 2.398 1.00 24.53 O ATOM 263 CB CYS A 22 5.575 -4.669 3.217 1.00 25.30 C ATOM 264 SG CYS A 22 6.463 -3.084 3.083 1.00 14.21 S ATOM 0 H CYS A 22 2.863 -5.852 3.016 1.00 4.32 H new ATOM 0 HA CYS A 22 4.426 -4.410 5.016 1.00 62.35 H new ATOM 0 HB2 CYS A 22 6.213 -5.388 3.732 1.00 25.30 H new ATOM 0 HB3 CYS A 22 5.398 -5.060 2.215 1.00 25.30 H new ATOM 269 N GLY A 23 3.509 -2.267 4.109 1.00 31.43 N ATOM 270 CA GLY A 23 2.780 -1.086 3.686 1.00 32.15 C ATOM 271 C GLY A 23 2.387 -0.199 4.851 1.00 32.44 C ATOM 272 O GLY A 23 3.210 0.554 5.373 1.00 32.43 O ATOM 0 H GLY A 23 4.066 -2.146 4.955 1.00 31.43 H new ATOM 0 HA2 GLY A 23 3.393 -0.515 2.989 1.00 32.15 H new ATOM 0 HA3 GLY A 23 1.883 -1.390 3.146 1.00 32.15 H new ATOM 276 N HIS A 24 1.125 -0.286 5.260 1.00 31.51 N ATOM 277 CA HIS A 24 0.624 0.516 6.371 1.00 71.53 C ATOM 278 C HIS A 24 -0.222 -0.333 7.316 1.00 64.04 C ATOM 279 O HIS A 24 -0.267 -1.557 7.194 1.00 22.44 O ATOM 280 CB HIS A 24 -0.201 1.692 5.847 1.00 63.42 C ATOM 281 CG HIS A 24 0.527 2.535 4.845 1.00 22.53 C ATOM 282 ND1 HIS A 24 1.385 3.554 5.201 1.00 22.41 N ATOM 283 CD2 HIS A 24 0.523 2.504 3.492 1.00 35.21 C ATOM 284 CE1 HIS A 24 1.875 4.114 4.110 1.00 5.51 C ATOM 285 NE2 HIS A 24 1.368 3.496 3.059 1.00 21.54 N ATOM 0 H HIS A 24 0.431 -0.904 4.839 1.00 31.51 H new ATOM 0 HA HIS A 24 1.481 0.901 6.925 1.00 71.53 H new ATOM 0 HB2 HIS A 24 -1.115 1.310 5.393 1.00 63.42 H new ATOM 0 HB3 HIS A 24 -0.500 2.318 6.687 1.00 63.42 H new ATOM 0 HD2 HIS A 24 -0.040 1.825 2.869 1.00 35.21 H new ATOM 0 HE1 HIS A 24 2.572 4.938 4.082 1.00 5.51 H new ATOM 0 HE2 HIS A 24 1.571 3.719 2.085 1.00 21.54 H new ATOM 293 N PHE A 25 -0.890 0.326 8.257 1.00 65.41 N ATOM 294 CA PHE A 25 -1.732 -0.368 9.224 1.00 72.42 C ATOM 295 C PHE A 25 -3.210 -0.153 8.911 1.00 60.34 C ATOM 296 O PHE A 25 -4.042 -1.025 9.163 1.00 12.43 O ATOM 297 CB PHE A 25 -1.424 0.117 10.642 1.00 61.22 C ATOM 298 CG PHE A 25 -2.282 -0.525 11.695 1.00 42.43 C ATOM 299 CD1 PHE A 25 -1.968 -1.778 12.194 1.00 70.43 C ATOM 300 CD2 PHE A 25 -3.403 0.126 12.185 1.00 44.21 C ATOM 301 CE1 PHE A 25 -2.755 -2.371 13.163 1.00 72.41 C ATOM 302 CE2 PHE A 25 -4.193 -0.461 13.154 1.00 32.52 C ATOM 303 CZ PHE A 25 -3.870 -1.712 13.643 1.00 61.31 C ATOM 0 H PHE A 25 -0.865 1.339 8.370 1.00 65.41 H new ATOM 0 HA PHE A 25 -1.515 -1.434 9.157 1.00 72.42 H new ATOM 0 HB2 PHE A 25 -0.376 -0.083 10.866 1.00 61.22 H new ATOM 0 HB3 PHE A 25 -1.558 1.198 10.685 1.00 61.22 H new ATOM 0 HD1 PHE A 25 -1.098 -2.298 11.822 1.00 70.43 H new ATOM 0 HD2 PHE A 25 -3.662 1.103 11.805 1.00 44.21 H new ATOM 0 HE1 PHE A 25 -2.499 -3.348 13.544 1.00 72.41 H new ATOM 0 HE2 PHE A 25 -5.063 0.058 13.529 1.00 32.52 H new ATOM 0 HZ PHE A 25 -4.488 -2.174 14.399 1.00 61.31 H new ATOM 313 N ARG A 26 -3.528 1.013 8.359 1.00 11.44 N ATOM 314 CA ARG A 26 -4.905 1.345 8.013 1.00 20.31 C ATOM 315 C ARG A 26 -5.283 0.752 6.659 1.00 63.32 C ATOM 316 O ARG A 26 -6.158 -0.109 6.570 1.00 61.33 O ATOM 317 CB ARG A 26 -5.096 2.862 7.989 1.00 52.34 C ATOM 318 CG ARG A 26 -6.494 3.307 8.386 1.00 33.53 C ATOM 319 CD ARG A 26 -6.611 4.822 8.410 1.00 14.54 C ATOM 320 NE ARG A 26 -7.732 5.272 9.233 1.00 65.13 N ATOM 321 CZ ARG A 26 -8.168 6.526 9.257 1.00 13.23 C ATOM 322 NH1 ARG A 26 -7.583 7.450 8.509 1.00 44.53 N ATOM 323 NH2 ARG A 26 -9.194 6.858 10.032 1.00 65.23 N ATOM 0 H ARG A 26 -2.851 1.744 8.142 1.00 11.44 H new ATOM 0 HA ARG A 26 -5.558 0.916 8.773 1.00 20.31 H new ATOM 0 HB2 ARG A 26 -4.373 3.321 8.663 1.00 52.34 H new ATOM 0 HB3 ARG A 26 -4.877 3.231 6.987 1.00 52.34 H new ATOM 0 HG2 ARG A 26 -7.220 2.896 7.685 1.00 33.53 H new ATOM 0 HG3 ARG A 26 -6.739 2.907 9.370 1.00 33.53 H new ATOM 0 HD2 ARG A 26 -5.685 5.251 8.793 1.00 14.54 H new ATOM 0 HD3 ARG A 26 -6.737 5.192 7.392 1.00 14.54 H new ATOM 0 HE ARG A 26 -8.205 4.586 9.821 1.00 65.13 H new ATOM 0 HH11 ARG A 26 -6.795 7.199 7.912 1.00 44.53 H new ATOM 0 HH12 ARG A 26 -7.921 8.412 8.530 1.00 44.53 H new ATOM 0 HH21 ARG A 26 -9.647 6.150 10.609 1.00 65.23 H new ATOM 0 HH22 ARG A 26 -9.529 7.821 10.050 1.00 65.23 H new ATOM 337 N TRP A 27 -4.618 1.219 5.608 1.00 24.35 N ATOM 338 CA TRP A 27 -4.884 0.735 4.259 1.00 72.05 C ATOM 339 C TRP A 27 -4.164 -0.584 4.001 1.00 43.23 C ATOM 340 O TRP A 27 -4.794 -1.633 3.879 1.00 53.04 O ATOM 341 CB TRP A 27 -4.451 1.777 3.226 1.00 10.33 C ATOM 342 CG TRP A 27 -4.917 3.164 3.551 1.00 55.21 C ATOM 343 CD1 TRP A 27 -6.199 3.557 3.814 1.00 44.54 C ATOM 344 CD2 TRP A 27 -4.107 4.341 3.645 1.00 71.20 C ATOM 345 NE1 TRP A 27 -6.234 4.908 4.065 1.00 25.14 N ATOM 346 CE2 TRP A 27 -4.963 5.411 3.969 1.00 53.40 C ATOM 347 CE3 TRP A 27 -2.742 4.594 3.489 1.00 23.12 C ATOM 348 CZ2 TRP A 27 -4.497 6.712 4.138 1.00 42.30 C ATOM 349 CZ3 TRP A 27 -2.280 5.886 3.657 1.00 73.40 C ATOM 350 CH2 TRP A 27 -3.155 6.931 3.979 1.00 14.44 C ATOM 0 H TRP A 27 -3.891 1.932 5.665 1.00 24.35 H new ATOM 0 HA TRP A 27 -5.957 0.566 4.166 1.00 72.05 H new ATOM 0 HB2 TRP A 27 -3.364 1.775 3.152 1.00 10.33 H new ATOM 0 HB3 TRP A 27 -4.838 1.491 2.248 1.00 10.33 H new ATOM 0 HD1 TRP A 27 -7.058 2.903 3.823 1.00 44.54 H new ATOM 0 HE1 TRP A 27 -7.070 5.448 4.287 1.00 25.14 H new ATOM 0 HE3 TRP A 27 -2.060 3.794 3.241 1.00 23.12 H new ATOM 0 HZ2 TRP A 27 -5.170 7.520 4.386 1.00 42.30 H new ATOM 0 HZ3 TRP A 27 -1.227 6.093 3.538 1.00 73.40 H new ATOM 0 HH2 TRP A 27 -2.763 7.930 4.104 1.00 14.44 H new ATOM 361 N GLY A 28 -2.838 -0.523 3.919 1.00 21.11 N ATOM 362 CA GLY A 28 -2.054 -1.720 3.676 1.00 30.03 C ATOM 363 C GLY A 28 -1.542 -1.799 2.252 1.00 52.23 C ATOM 364 O GLY A 28 -1.303 -2.888 1.729 1.00 2.35 O ATOM 0 H GLY A 28 -2.293 0.334 4.017 1.00 21.11 H new ATOM 0 HA2 GLY A 28 -1.209 -1.743 4.364 1.00 30.03 H new ATOM 0 HA3 GLY A 28 -2.663 -2.599 3.889 1.00 30.03 H new ATOM 368 N VAL A 29 -1.375 -0.641 1.620 1.00 72.44 N ATOM 369 CA VAL A 29 -0.889 -0.584 0.246 1.00 11.52 C ATOM 370 C VAL A 29 0.159 0.511 0.080 1.00 61.11 C ATOM 371 O VAL A 29 -0.092 1.533 -0.559 1.00 4.05 O ATOM 372 CB VAL A 29 -2.040 -0.332 -0.746 1.00 61.13 C ATOM 373 CG1 VAL A 29 -2.884 -1.586 -0.914 1.00 34.13 C ATOM 374 CG2 VAL A 29 -2.895 0.839 -0.285 1.00 24.41 C ATOM 0 H VAL A 29 -1.569 0.269 2.037 1.00 72.44 H new ATOM 0 HA VAL A 29 -0.437 -1.552 0.029 1.00 11.52 H new ATOM 0 HB VAL A 29 -1.612 -0.079 -1.716 1.00 61.13 H new ATOM 0 HG11 VAL A 29 -3.692 -1.389 -1.618 1.00 34.13 H new ATOM 0 HG12 VAL A 29 -2.261 -2.396 -1.294 1.00 34.13 H new ATOM 0 HG13 VAL A 29 -3.305 -1.873 0.050 1.00 34.13 H new ATOM 0 HG21 VAL A 29 -3.703 1.002 -0.998 1.00 24.41 H new ATOM 0 HG22 VAL A 29 -3.316 0.618 0.696 1.00 24.41 H new ATOM 0 HG23 VAL A 29 -2.280 1.736 -0.222 1.00 24.41 H new TER 384 VAL A 29