USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 24 ASN :FLIP amide:sc= -2.05 F(o=-3.3,f=-2.1) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -139:sc= -0.0758 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 167:sc=-0.00691 (180deg=-0.196) USER MOD Single : A 4 LYS NZ :NH3+ -158:sc= 1.1 (180deg=0.779) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 24:sc= 0.54 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0613 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.696 -2.515 -1.192 1.00 4.15 N ATOM 2 CA ALA A 1 4.070 -3.262 -2.386 1.00 13.03 C ATOM 3 C ALA A 1 3.057 -3.053 -3.506 1.00 15.33 C ATOM 4 O ALA A 1 2.825 -3.946 -4.320 1.00 71.01 O ATOM 5 CB ALA A 1 4.204 -4.742 -2.063 1.00 54.21 C ATOM 0 H1 ALA A 1 4.267 -2.840 -0.386 1.00 4.15 H new ATOM 0 H2 ALA A 1 3.866 -1.501 -1.350 1.00 4.15 H new ATOM 0 H3 ALA A 1 2.688 -2.670 -0.987 1.00 4.15 H new ATOM 0 HA ALA A 1 5.034 -2.888 -2.730 1.00 13.03 H new ATOM 0 HB1 ALA A 1 4.484 -5.287 -2.964 1.00 54.21 H new ATOM 0 HB2 ALA A 1 4.972 -4.880 -1.302 1.00 54.21 H new ATOM 0 HB3 ALA A 1 3.252 -5.121 -1.691 1.00 54.21 H new ATOM 11 N GLU A 2 2.455 -1.868 -3.540 1.00 12.31 N ATOM 12 CA GLU A 2 1.464 -1.543 -4.559 1.00 64.24 C ATOM 13 C GLU A 2 2.134 -1.278 -5.904 1.00 4.31 C ATOM 14 O GLU A 2 3.358 -1.166 -5.990 1.00 50.23 O ATOM 15 CB GLU A 2 0.644 -0.322 -4.137 1.00 62.52 C ATOM 16 CG GLU A 2 -0.324 -0.604 -3.000 1.00 62.11 C ATOM 17 CD GLU A 2 -1.326 0.517 -2.796 1.00 54.44 C ATOM 18 OE1 GLU A 2 -1.232 1.535 -3.513 1.00 41.33 O ATOM 19 OE2 GLU A 2 -2.203 0.374 -1.919 1.00 2.44 O1- ATOM 0 H GLU A 2 2.636 -1.117 -2.874 1.00 12.31 H new ATOM 0 HA GLU A 2 0.798 -2.399 -4.665 1.00 64.24 H new ATOM 0 HB2 GLU A 2 1.323 0.475 -3.836 1.00 62.52 H new ATOM 0 HB3 GLU A 2 0.084 0.045 -4.997 1.00 62.52 H new ATOM 0 HG2 GLU A 2 -0.859 -1.532 -3.204 1.00 62.11 H new ATOM 0 HG3 GLU A 2 0.238 -0.756 -2.079 1.00 62.11 H new ATOM 26 N CYS A 3 1.325 -1.179 -6.954 1.00 61.23 N ATOM 27 CA CYS A 3 1.838 -0.929 -8.295 1.00 22.43 C ATOM 28 C CYS A 3 1.221 0.337 -8.885 1.00 63.23 C ATOM 29 O CYS A 3 0.452 1.034 -8.222 1.00 44.34 O ATOM 30 CB CYS A 3 1.547 -2.123 -9.206 1.00 2.21 C ATOM 31 SG CYS A 3 -0.166 -2.735 -9.107 1.00 13.44 S ATOM 0 H CYS A 3 0.310 -1.268 -6.901 1.00 61.23 H new ATOM 0 HA CYS A 3 2.917 -0.789 -8.225 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.761 -1.840 -10.237 1.00 2.21 H new ATOM 0 HB3 CYS A 3 2.227 -2.936 -8.950 1.00 2.21 H new ATOM 36 N LYS A 4 1.565 0.629 -10.135 1.00 33.14 N ATOM 37 CA LYS A 4 1.045 1.808 -10.817 1.00 53.23 C ATOM 38 C LYS A 4 0.141 1.411 -11.978 1.00 25.51 C ATOM 39 O LYS A 4 0.181 0.275 -12.449 1.00 45.22 O ATOM 40 CB LYS A 4 2.198 2.676 -11.327 1.00 43.13 C ATOM 41 CG LYS A 4 3.181 3.081 -10.243 1.00 3.24 C ATOM 42 CD LYS A 4 3.869 4.394 -10.576 1.00 63.21 C ATOM 43 CE LYS A 4 4.339 5.110 -9.320 1.00 34.12 C ATOM 44 NZ LYS A 4 4.690 6.532 -9.590 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.202 0.064 -10.697 1.00 33.14 H new ATOM 0 HA LYS A 4 0.455 2.381 -10.101 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.733 2.133 -12.106 1.00 43.13 H new ATOM 0 HB3 LYS A 4 1.788 3.575 -11.788 1.00 43.13 H new ATOM 0 HG2 LYS A 4 2.657 3.175 -9.292 1.00 3.24 H new ATOM 0 HG3 LYS A 4 3.929 2.298 -10.119 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.721 4.204 -11.229 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.182 5.036 -11.127 1.00 63.21 H new ATOM 0 HE2 LYS A 4 3.556 5.067 -8.563 1.00 34.12 H new ATOM 0 HE3 LYS A 4 5.207 4.593 -8.911 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 5.335 6.877 -8.850 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 5.156 6.605 -10.517 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 3.825 7.109 -9.592 1.00 21.42 H new ATOM 58 N GLY A 5 -0.675 2.356 -12.438 1.00 3.21 N ATOM 59 CA GLY A 5 -1.577 2.084 -13.542 1.00 61.54 C ATOM 60 C GLY A 5 -1.088 2.676 -14.849 1.00 65.43 C ATOM 61 O GLY A 5 0.106 2.921 -15.019 1.00 52.03 O ATOM 0 H GLY A 5 -0.727 3.304 -12.066 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.693 1.006 -13.656 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.563 2.488 -13.310 1.00 61.54 H new ATOM 65 N PHE A 6 -2.012 2.904 -15.775 1.00 62.22 N ATOM 66 CA PHE A 6 -1.668 3.469 -17.075 1.00 61.31 C ATOM 67 C PHE A 6 -1.658 4.994 -17.021 1.00 73.20 C ATOM 68 O PHE A 6 -2.615 5.616 -16.560 1.00 75.54 O ATOM 69 CB PHE A 6 -2.659 2.992 -18.140 1.00 31.24 C ATOM 70 CG PHE A 6 -2.472 3.658 -19.474 1.00 54.34 C ATOM 71 CD1 PHE A 6 -3.117 4.851 -19.764 1.00 21.12 C ATOM 72 CD2 PHE A 6 -1.652 3.094 -20.437 1.00 34.44 C ATOM 73 CE1 PHE A 6 -2.948 5.465 -20.989 1.00 15.33 C ATOM 74 CE2 PHE A 6 -1.479 3.705 -21.665 1.00 53.11 C ATOM 75 CZ PHE A 6 -2.127 4.893 -21.940 1.00 32.40 C ATOM 0 H PHE A 6 -3.005 2.707 -15.650 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.667 3.126 -17.339 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.556 1.914 -18.264 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.674 3.177 -17.789 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -3.759 5.305 -19.023 1.00 21.12 H new ATOM 0 HD2 PHE A 6 -1.142 2.166 -20.226 1.00 34.44 H new ATOM 0 HE1 PHE A 6 -3.458 6.393 -21.203 1.00 15.33 H new ATOM 0 HE2 PHE A 6 -0.838 3.254 -22.408 1.00 53.11 H new ATOM 0 HZ PHE A 6 -1.992 5.374 -22.898 1.00 32.40 H new ATOM 85 N GLY A 7 -0.569 5.590 -17.495 1.00 64.33 N ATOM 86 CA GLY A 7 -0.453 7.037 -17.491 1.00 23.01 C ATOM 87 C GLY A 7 0.291 7.555 -16.276 1.00 63.15 C ATOM 88 O GLY A 7 0.301 8.758 -16.011 1.00 11.01 O ATOM 0 H GLY A 7 0.236 5.097 -17.882 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.064 7.360 -18.395 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.449 7.478 -17.519 1.00 23.01 H new ATOM 92 N LYS A 8 0.916 6.647 -15.534 1.00 63.32 N ATOM 93 CA LYS A 8 1.666 7.017 -14.340 1.00 62.34 C ATOM 94 C LYS A 8 3.159 7.096 -14.639 1.00 2.34 C ATOM 95 O LYS A 8 3.672 6.363 -15.484 1.00 55.00 O ATOM 96 CB LYS A 8 1.412 6.008 -13.219 1.00 70.13 C ATOM 97 CG LYS A 8 0.056 6.167 -12.551 1.00 33.03 C ATOM 98 CD LYS A 8 0.117 7.155 -11.399 1.00 71.23 C ATOM 99 CE LYS A 8 -0.105 8.582 -11.874 1.00 4.43 C ATOM 100 NZ LYS A 8 -0.579 9.467 -10.775 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.918 5.648 -15.739 1.00 63.32 H new ATOM 0 HA LYS A 8 1.325 8.001 -14.018 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.491 4.999 -13.625 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.193 6.111 -12.466 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.675 6.506 -13.285 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.286 5.199 -12.184 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.638 6.896 -10.657 1.00 71.23 H new ATOM 0 HD3 LYS A 8 1.087 7.081 -10.907 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.825 8.977 -12.282 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.835 8.586 -12.683 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -0.718 10.431 -11.141 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.480 9.105 -10.402 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 0.129 9.485 -10.014 1.00 40.52 H new ATOM 114 N SER A 9 3.851 7.989 -13.938 1.00 71.51 N ATOM 115 CA SER A 9 5.286 8.164 -14.131 1.00 10.03 C ATOM 116 C SER A 9 6.075 7.252 -13.197 1.00 73.23 C ATOM 117 O SER A 9 5.953 7.338 -11.975 1.00 53.44 O ATOM 118 CB SER A 9 5.680 9.623 -13.889 1.00 64.14 C ATOM 119 OG SER A 9 5.407 10.010 -12.553 1.00 12.22 O ATOM 0 H SER A 9 3.442 8.602 -13.232 1.00 71.51 H new ATOM 0 HA SER A 9 5.525 7.896 -15.160 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.741 9.756 -14.100 1.00 64.14 H new ATOM 0 HB3 SER A 9 5.135 10.269 -14.577 1.00 64.14 H new ATOM 0 HG SER A 9 5.396 9.216 -11.978 1.00 12.22 H new ATOM 125 N CYS A 10 6.886 6.376 -13.782 1.00 12.14 N ATOM 126 CA CYS A 10 7.697 5.446 -13.005 1.00 42.33 C ATOM 127 C CYS A 10 9.130 5.408 -13.525 1.00 22.01 C ATOM 128 O CYS A 10 9.434 5.960 -14.582 1.00 13.30 O ATOM 129 CB CYS A 10 7.088 4.043 -13.054 1.00 33.13 C ATOM 130 SG CYS A 10 7.184 3.248 -14.690 1.00 13.45 S ATOM 0 H CYS A 10 6.999 6.291 -14.792 1.00 12.14 H new ATOM 0 HA CYS A 10 7.713 5.793 -11.972 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.596 3.412 -12.325 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.043 4.101 -12.751 1.00 33.13 H new ATOM 135 N VAL A 11 10.009 4.753 -12.773 1.00 51.10 N ATOM 136 CA VAL A 11 11.412 4.642 -13.157 1.00 2.34 C ATOM 137 C VAL A 11 11.664 3.364 -13.948 1.00 74.32 C ATOM 138 O VAL A 11 11.226 2.275 -13.576 1.00 54.34 O ATOM 139 CB VAL A 11 12.335 4.659 -11.923 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.793 4.559 -12.346 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.095 5.913 -11.098 1.00 11.40 C ATOM 0 H VAL A 11 9.775 4.291 -11.894 1.00 51.10 H new ATOM 0 HA VAL A 11 11.639 5.505 -13.783 1.00 2.34 H new ATOM 0 HB VAL A 11 12.102 3.793 -11.303 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.430 4.572 -11.462 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.950 3.629 -12.892 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.045 5.404 -12.987 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.755 5.909 -10.230 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.300 6.794 -11.706 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.057 5.936 -10.765 1.00 11.40 H new ATOM 151 N PRO A 12 12.390 3.496 -15.069 1.00 12.45 N ATOM 152 CA PRO A 12 12.719 2.362 -15.938 1.00 74.11 C ATOM 153 C PRO A 12 13.714 1.405 -15.290 1.00 14.25 C ATOM 154 O PRO A 12 14.769 1.820 -14.812 1.00 33.30 O ATOM 155 CB PRO A 12 13.340 3.026 -17.169 1.00 41.03 C ATOM 156 CG PRO A 12 13.878 4.322 -16.669 1.00 13.22 C ATOM 157 CD PRO A 12 12.945 4.762 -15.575 1.00 33.30 C ATOM 0 HA PRO A 12 11.843 1.753 -16.162 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.130 2.408 -17.596 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.598 3.181 -17.952 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.894 4.204 -16.292 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.919 5.062 -17.468 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.472 5.310 -14.794 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.163 5.420 -15.954 1.00 33.30 H new ATOM 165 N GLY A 13 13.370 0.120 -15.277 1.00 24.02 N ATOM 166 CA GLY A 13 14.245 -0.876 -14.684 1.00 15.11 C ATOM 167 C GLY A 13 13.695 -1.431 -13.386 1.00 54.33 C ATOM 168 O GLY A 13 14.135 -2.480 -12.914 1.00 21.42 O ATOM 0 H GLY A 13 12.502 -0.249 -15.666 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.393 -1.692 -15.391 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.224 -0.432 -14.500 1.00 15.11 H new ATOM 172 N LYS A 14 12.730 -0.727 -12.804 1.00 21.14 N ATOM 173 CA LYS A 14 12.118 -1.155 -11.552 1.00 72.23 C ATOM 174 C LYS A 14 10.814 -1.901 -11.810 1.00 25.33 C ATOM 175 O LYS A 14 10.406 -2.078 -12.957 1.00 41.32 O ATOM 176 CB LYS A 14 11.857 0.053 -10.649 1.00 51.30 C ATOM 177 CG LYS A 14 13.109 0.599 -9.985 1.00 11.21 C ATOM 178 CD LYS A 14 12.797 1.794 -9.101 1.00 71.14 C ATOM 179 CE LYS A 14 14.066 2.490 -8.635 1.00 53.22 C ATOM 180 NZ LYS A 14 13.864 3.204 -7.343 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.355 0.144 -13.180 1.00 21.14 H new ATOM 0 HA LYS A 14 12.810 -1.832 -11.052 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.395 0.844 -11.240 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.140 -0.229 -9.878 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.576 -0.184 -9.388 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.830 0.889 -10.749 1.00 11.21 H new ATOM 0 HD2 LYS A 14 12.174 2.500 -9.649 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.221 1.467 -8.235 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.863 1.755 -8.523 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.391 3.200 -9.395 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 14.752 3.666 -7.059 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 13.121 3.923 -7.456 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 13.578 2.523 -6.611 1.00 42.43 H new ATOM 194 N ASN A 15 10.163 -2.337 -10.736 1.00 2.13 N ATOM 195 CA ASN A 15 8.903 -3.063 -10.848 1.00 41.14 C ATOM 196 C ASN A 15 7.772 -2.299 -10.168 1.00 31.31 C ATOM 197 O ASN A 15 7.220 -2.750 -9.165 1.00 24.33 O ATOM 198 CB ASN A 15 9.037 -4.456 -10.228 1.00 22.22 C ATOM 199 CG ASN A 15 9.756 -5.429 -11.143 1.00 23.11 C ATOM 200 OD1 ASN A 15 9.170 -5.958 -12.087 1.00 74.41 O ATOM 201 ND2 ASN A 15 11.031 -5.671 -10.864 1.00 43.51 N ATOM 0 H ASN A 15 10.487 -2.200 -9.779 1.00 2.13 H new ATOM 0 HA ASN A 15 8.664 -3.164 -11.907 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.578 -4.381 -9.285 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.045 -4.845 -9.996 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.566 -6.319 -11.443 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.476 -5.209 -10.071 1.00 43.51 H new ATOM 208 N GLU A 16 7.433 -1.138 -10.721 1.00 31.14 N ATOM 209 CA GLU A 16 6.368 -0.311 -10.167 1.00 33.22 C ATOM 210 C GLU A 16 5.060 -0.530 -10.923 1.00 2.53 C ATOM 211 O GLU A 16 3.997 -0.670 -10.319 1.00 24.31 O ATOM 212 CB GLU A 16 6.759 1.167 -10.221 1.00 54.43 C ATOM 213 CG GLU A 16 7.958 1.511 -9.352 1.00 35.22 C ATOM 214 CD GLU A 16 7.563 1.899 -7.940 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.157 3.061 -7.734 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 7.661 1.037 -7.041 1.00 61.02 O ATOM 0 H GLU A 16 7.880 -0.750 -11.551 1.00 31.14 H new ATOM 0 HA GLU A 16 6.220 -0.603 -9.127 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.979 1.439 -11.253 1.00 54.43 H new ATOM 0 HB3 GLU A 16 5.908 1.771 -9.907 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.632 0.655 -9.315 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.510 2.332 -9.809 1.00 35.22 H new ATOM 223 N CYS A 17 5.147 -0.557 -12.249 1.00 22.13 N ATOM 224 CA CYS A 17 3.974 -0.757 -13.089 1.00 65.30 C ATOM 225 C CYS A 17 3.196 -1.995 -12.651 1.00 52.41 C ATOM 226 O CYS A 17 3.773 -2.954 -12.138 1.00 25.35 O ATOM 227 CB CYS A 17 4.387 -0.893 -14.555 1.00 73.32 C ATOM 228 SG CYS A 17 4.742 0.693 -15.379 1.00 31.12 S ATOM 0 H CYS A 17 6.020 -0.443 -12.765 1.00 22.13 H new ATOM 0 HA CYS A 17 3.328 0.114 -12.980 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.272 -1.527 -14.615 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.592 -1.403 -15.099 1.00 73.32 H new ATOM 233 N CYS A 18 1.884 -1.967 -12.858 1.00 1.10 N ATOM 234 CA CYS A 18 1.026 -3.085 -12.486 1.00 24.32 C ATOM 235 C CYS A 18 1.190 -4.246 -13.463 1.00 74.24 C ATOM 236 O CYS A 18 1.963 -4.162 -14.418 1.00 50.02 O ATOM 237 CB CYS A 18 -0.438 -2.642 -12.445 1.00 4.33 C ATOM 238 SG CYS A 18 -1.011 -2.121 -10.797 1.00 62.41 S ATOM 0 H CYS A 18 1.391 -1.181 -13.282 1.00 1.10 H new ATOM 0 HA CYS A 18 1.324 -3.423 -11.493 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.576 -1.817 -13.144 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -1.065 -3.463 -12.793 1.00 4.33 H new ATOM 243 N SER A 19 0.457 -5.327 -13.217 1.00 52.22 N ATOM 244 CA SER A 19 0.524 -6.507 -14.073 1.00 35.43 C ATOM 245 C SER A 19 -0.030 -6.202 -15.461 1.00 3.11 C ATOM 246 O SER A 19 -1.127 -5.661 -15.600 1.00 4.44 O ATOM 247 CB SER A 19 -0.253 -7.664 -13.444 1.00 63.32 C ATOM 248 OG SER A 19 -0.880 -8.457 -14.437 1.00 13.21 O ATOM 0 H SER A 19 -0.190 -5.411 -12.433 1.00 52.22 H new ATOM 0 HA SER A 19 1.571 -6.794 -14.173 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.424 -8.282 -12.854 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.005 -7.272 -12.759 1.00 63.32 H new ATOM 0 HG SER A 19 -1.369 -9.191 -14.009 1.00 13.21 H new ATOM 254 N GLY A 20 0.737 -6.554 -16.489 1.00 63.03 N ATOM 255 CA GLY A 20 0.307 -6.311 -17.854 1.00 1.04 C ATOM 256 C GLY A 20 0.920 -5.053 -18.439 1.00 23.32 C ATOM 257 O GLY A 20 0.956 -4.883 -19.658 1.00 54.53 O ATOM 0 H GLY A 20 1.649 -7.003 -16.401 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.577 -7.166 -18.474 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.780 -6.228 -17.880 1.00 1.04 H new ATOM 261 N TYR A 21 1.401 -4.172 -17.571 1.00 2.43 N ATOM 262 CA TYR A 21 2.013 -2.923 -18.009 1.00 63.12 C ATOM 263 C TYR A 21 3.531 -3.047 -18.057 1.00 34.51 C ATOM 264 O TYR A 21 4.096 -4.064 -17.655 1.00 50.42 O ATOM 265 CB TYR A 21 1.612 -1.779 -17.074 1.00 24.11 C ATOM 266 CG TYR A 21 0.124 -1.510 -17.049 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.523 -0.971 -18.154 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.634 -1.796 -15.922 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.882 -0.722 -18.136 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.994 -1.553 -15.895 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.613 -1.015 -17.004 1.00 31.10 C ATOM 272 OH TYR A 21 -3.967 -0.771 -16.982 1.00 64.51 O ATOM 0 H TYR A 21 1.379 -4.299 -16.559 1.00 2.43 H new ATOM 0 HA TYR A 21 1.653 -2.705 -19.015 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.947 -2.012 -16.064 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.132 -0.871 -17.381 1.00 24.11 H new ATOM 0 HD1 TYR A 21 0.046 -0.743 -19.043 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.153 -2.216 -15.051 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.369 -0.301 -19.003 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.569 -1.783 -15.010 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.333 -1.034 -16.112 1.00 64.51 H new ATOM 282 N ALA A 22 4.189 -2.003 -18.552 1.00 74.33 N ATOM 283 CA ALA A 22 5.643 -1.992 -18.650 1.00 10.41 C ATOM 284 C ALA A 22 6.197 -0.585 -18.448 1.00 43.31 C ATOM 285 O ALA A 22 5.599 0.397 -18.887 1.00 4.42 O ATOM 286 CB ALA A 22 6.085 -2.547 -19.996 1.00 64.02 C ATOM 0 H ALA A 22 3.737 -1.154 -18.891 1.00 74.33 H new ATOM 0 HA ALA A 22 6.041 -2.627 -17.859 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.173 -2.533 -20.056 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.729 -3.572 -20.102 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.670 -1.934 -20.796 1.00 64.02 H new ATOM 292 N CYS A 23 7.342 -0.497 -17.780 1.00 60.50 N ATOM 293 CA CYS A 23 7.976 0.790 -17.518 1.00 72.21 C ATOM 294 C CYS A 23 8.757 1.270 -18.738 1.00 53.41 C ATOM 295 O CYS A 23 9.936 0.954 -18.898 1.00 72.41 O ATOM 296 CB CYS A 23 8.910 0.685 -16.310 1.00 23.42 C ATOM 297 SG CYS A 23 8.389 1.683 -14.879 1.00 21.13 S ATOM 0 H CYS A 23 7.850 -1.301 -17.410 1.00 60.50 H new ATOM 0 HA CYS A 23 7.192 1.516 -17.301 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.977 -0.360 -16.006 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.911 0.995 -16.610 1.00 23.42 H new ATOM 302 N ASN A 24 8.091 2.036 -19.596 1.00 74.20 N ATOM 303 CA ASN A 24 8.721 2.560 -20.802 1.00 11.20 C ATOM 304 C ASN A 24 9.740 3.641 -20.457 1.00 54.44 C ATOM 305 O ASN A 24 9.375 4.763 -20.104 1.00 54.43 O ATOM 306 CB ASN A 24 7.663 3.124 -21.752 1.00 4.14 C ATOM 307 CG ASN A 24 8.079 3.021 -23.207 1.00 45.30 C ATOM 308 OD1 ASN A 24 7.916 4.111 -23.947 1.00 72.20 O flip ATOM 309 ND2 ASN A 24 8.541 1.974 -23.659 1.00 52.45 N flip ATOM 0 H ASN A 24 7.115 2.308 -19.478 1.00 74.20 H new ATOM 0 HA ASN A 24 9.242 1.740 -21.296 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.725 2.588 -21.606 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.475 4.169 -21.504 1.00 4.14 H new ATOM 0 HD21 ASN A 24 8.649 1.161 -23.053 1.00 52.45 H new ATOM 0 HD22 ASN A 24 8.816 1.920 -24.640 1.00 52.45 H new ATOM 316 N SER A 25 11.020 3.297 -20.562 1.00 22.34 N ATOM 317 CA SER A 25 12.092 4.237 -20.258 1.00 71.40 C ATOM 318 C SER A 25 12.051 5.433 -21.206 1.00 32.32 C ATOM 319 O SER A 25 12.596 6.495 -20.906 1.00 53.43 O ATOM 320 CB SER A 25 13.451 3.543 -20.354 1.00 53.44 C ATOM 321 OG SER A 25 14.473 4.340 -19.783 1.00 75.14 O ATOM 0 H SER A 25 11.339 2.374 -20.855 1.00 22.34 H new ATOM 0 HA SER A 25 11.947 4.597 -19.239 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.408 2.581 -19.843 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.686 3.339 -21.399 1.00 53.44 H new ATOM 0 HG SER A 25 15.331 3.873 -19.856 1.00 75.14 H new ATOM 327 N ARG A 26 11.400 5.251 -22.350 1.00 42.44 N ATOM 328 CA ARG A 26 11.288 6.312 -23.343 1.00 31.44 C ATOM 329 C ARG A 26 10.765 7.597 -22.708 1.00 13.21 C ATOM 330 O ARG A 26 11.425 8.635 -22.749 1.00 72.04 O ATOM 331 CB ARG A 26 10.363 5.879 -24.482 1.00 33.04 C ATOM 332 CG ARG A 26 10.656 6.574 -25.802 1.00 25.03 C ATOM 333 CD ARG A 26 9.992 7.941 -25.871 1.00 65.03 C ATOM 334 NE ARG A 26 9.734 8.355 -27.246 1.00 61.15 N ATOM 335 CZ ARG A 26 8.779 7.829 -28.005 1.00 53.50 C ATOM 336 NH1 ARG A 26 7.995 6.874 -27.524 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 8.604 8.259 -29.248 1.00 53.32 N ATOM 0 H ARG A 26 10.942 4.378 -22.612 1.00 42.44 H new ATOM 0 HA ARG A 26 12.282 6.505 -23.746 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.451 4.802 -24.621 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.330 6.080 -24.197 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.733 6.685 -25.925 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.303 5.955 -26.627 1.00 25.03 H new ATOM 0 HD2 ARG A 26 9.053 7.916 -25.318 1.00 65.03 H new ATOM 0 HD3 ARG A 26 10.630 8.679 -25.384 1.00 65.03 H new ATOM 0 HE ARG A 26 10.319 9.088 -27.646 1.00 61.15 H new ATOM 0 HH11 ARG A 26 8.124 6.541 -26.569 1.00 22.15 H new ATOM 0 HH12 ARG A 26 7.263 6.472 -28.109 1.00 22.15 H new ATOM 0 HH21 ARG A 26 9.203 8.995 -29.622 1.00 53.32 H new ATOM 0 HH22 ARG A 26 7.870 7.854 -29.829 1.00 53.32 H new ATOM 351 N ASP A 27 9.574 7.519 -22.124 1.00 25.21 N ATOM 352 CA ASP A 27 8.961 8.675 -21.480 1.00 72.01 C ATOM 353 C ASP A 27 8.846 8.461 -19.974 1.00 23.25 C ATOM 354 O ASP A 27 8.155 9.207 -19.281 1.00 32.34 O ATOM 355 CB ASP A 27 7.580 8.944 -22.076 1.00 50.12 C ATOM 356 CG ASP A 27 7.259 10.424 -22.150 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.760 11.183 -21.294 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.506 10.825 -23.062 1.00 22.53 O ATOM 0 H ASP A 27 9.014 6.667 -22.083 1.00 25.21 H new ATOM 0 HA ASP A 27 9.600 9.540 -21.658 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.529 8.514 -23.076 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.823 8.441 -21.474 1.00 50.12 H new ATOM 363 N LYS A 28 9.528 7.436 -19.473 1.00 42.14 N ATOM 364 CA LYS A 28 9.504 7.122 -18.049 1.00 52.15 C ATOM 365 C LYS A 28 8.069 7.026 -17.538 1.00 40.13 C ATOM 366 O LYS A 28 7.679 7.746 -16.620 1.00 34.23 O ATOM 367 CB LYS A 28 10.268 8.186 -17.258 1.00 72.24 C ATOM 368 CG LYS A 28 11.774 7.992 -17.276 1.00 75.25 C ATOM 369 CD LYS A 28 12.509 9.322 -17.297 1.00 51.14 C ATOM 370 CE LYS A 28 13.999 9.132 -17.534 1.00 0.20 C ATOM 371 NZ LYS A 28 14.308 8.921 -18.975 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.105 6.808 -20.033 1.00 42.14 H new ATOM 0 HA LYS A 28 9.988 6.156 -17.907 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.032 9.169 -17.665 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.921 8.177 -16.225 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.078 7.421 -16.399 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.056 7.406 -18.151 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.093 9.956 -18.080 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.353 9.840 -16.351 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.539 10.006 -17.171 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.352 8.277 -16.958 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.333 8.796 -19.095 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 13.813 8.072 -19.316 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 13.994 9.748 -19.522 1.00 44.45 H new ATOM 385 N TRP A 29 7.292 6.132 -18.138 1.00 40.04 N ATOM 386 CA TRP A 29 5.901 5.942 -17.741 1.00 31.55 C ATOM 387 C TRP A 29 5.472 4.492 -17.938 1.00 40.33 C ATOM 388 O TRP A 29 6.288 3.634 -18.274 1.00 14.02 O ATOM 389 CB TRP A 29 4.988 6.871 -18.544 1.00 25.22 C ATOM 390 CG TRP A 29 4.808 6.440 -19.968 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.786 6.038 -20.833 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.575 6.371 -20.693 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.235 5.723 -22.052 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.881 5.918 -21.991 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.243 6.646 -20.372 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.902 5.736 -22.966 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.274 6.464 -21.339 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.606 6.012 -22.623 1.00 52.44 C ATOM 0 H TRP A 29 7.600 5.528 -18.900 1.00 40.04 H new ATOM 0 HA TRP A 29 5.815 6.186 -16.682 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.013 6.918 -18.060 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.401 7.879 -18.526 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.837 5.977 -20.594 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.751 5.397 -22.869 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.976 6.995 -19.385 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.157 5.390 -23.957 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.242 6.674 -21.101 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.824 5.879 -23.356 1.00 52.44 H new ATOM 409 N CYS A 30 4.188 4.226 -17.728 1.00 72.23 N ATOM 410 CA CYS A 30 3.650 2.879 -17.883 1.00 23.41 C ATOM 411 C CYS A 30 2.863 2.754 -19.184 1.00 52.25 C ATOM 412 O CYS A 30 2.319 3.735 -19.690 1.00 22.34 O ATOM 413 CB CYS A 30 2.753 2.526 -16.695 1.00 43.01 C ATOM 414 SG CYS A 30 3.646 2.333 -15.119 1.00 23.52 S ATOM 0 H CYS A 30 3.500 4.925 -17.450 1.00 72.23 H new ATOM 0 HA CYS A 30 4.487 2.182 -17.917 1.00 23.41 H new ATOM 0 HB2 CYS A 30 1.998 3.304 -16.580 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.224 1.599 -16.916 1.00 43.01 H new ATOM 419 N LYS A 31 2.807 1.539 -19.720 1.00 1.32 N ATOM 420 CA LYS A 31 2.085 1.283 -20.961 1.00 43.32 C ATOM 421 C LYS A 31 1.666 -0.180 -21.054 1.00 52.55 C ATOM 422 O LYS A 31 2.308 -1.059 -20.479 1.00 42.30 O ATOM 423 CB LYS A 31 2.954 1.654 -22.166 1.00 45.32 C ATOM 424 CG LYS A 31 4.342 1.037 -22.127 1.00 1.54 C ATOM 425 CD LYS A 31 4.958 0.966 -23.515 1.00 50.43 C ATOM 426 CE LYS A 31 5.117 2.350 -24.125 1.00 11.43 C ATOM 427 NZ LYS A 31 5.951 2.320 -25.358 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.253 0.716 -19.314 1.00 1.32 H new ATOM 0 HA LYS A 31 1.187 1.901 -20.964 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.450 1.337 -23.079 1.00 45.32 H new ATOM 0 HB3 LYS A 31 3.049 2.739 -22.215 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.985 1.625 -21.472 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.284 0.035 -21.701 1.00 1.54 H new ATOM 0 HD2 LYS A 31 5.931 0.478 -23.458 1.00 50.43 H new ATOM 0 HD3 LYS A 31 4.331 0.352 -24.162 1.00 50.43 H new ATOM 0 HE2 LYS A 31 4.134 2.758 -24.361 1.00 11.43 H new ATOM 0 HE3 LYS A 31 5.573 3.019 -23.395 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 6.590 3.140 -25.365 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 6.511 1.444 -25.377 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 5.335 2.355 -26.195 1.00 64.43 H new ATOM 441 N VAL A 32 0.585 -0.437 -21.784 1.00 33.44 N ATOM 442 CA VAL A 32 0.082 -1.794 -21.954 1.00 33.42 C ATOM 443 C VAL A 32 1.077 -2.657 -22.722 1.00 4.24 C ATOM 444 O VAL A 32 1.416 -2.363 -23.870 1.00 3.11 O ATOM 445 CB VAL A 32 -1.267 -1.803 -22.698 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.869 -3.201 -22.696 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.226 -0.800 -22.073 1.00 2.35 C ATOM 0 H VAL A 32 0.041 0.278 -22.267 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.058 -2.207 -20.955 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.093 -1.510 -23.733 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.821 -3.188 -23.226 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.187 -3.891 -23.192 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -2.030 -3.526 -21.668 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.174 -0.819 -22.611 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.396 -1.061 -21.028 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.796 0.200 -22.132 1.00 2.35 H new ATOM 457 N LEU A 33 1.544 -3.723 -22.082 1.00 44.22 N ATOM 458 CA LEU A 33 2.501 -4.631 -22.703 1.00 42.51 C ATOM 459 C LEU A 33 1.998 -5.106 -24.063 1.00 75.04 C ATOM 460 O LEU A 33 0.805 -5.358 -24.241 1.00 31.41 O ATOM 461 CB LEU A 33 2.760 -5.834 -21.793 1.00 4.12 C ATOM 462 CG LEU A 33 3.701 -5.592 -20.613 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.462 -6.622 -19.521 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.151 -5.625 -21.072 1.00 13.31 C ATOM 0 H LEU A 33 1.275 -3.980 -21.132 1.00 44.22 H new ATOM 0 HA LEU A 33 3.435 -4.088 -22.851 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.803 -6.182 -21.404 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.170 -6.641 -22.400 1.00 4.12 H new ATOM 0 HG LEU A 33 3.493 -4.603 -20.203 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.141 -6.434 -18.689 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.432 -6.550 -19.172 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.642 -7.621 -19.918 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.807 -5.451 -20.219 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.373 -6.599 -21.507 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.314 -4.848 -21.819 1.00 13.31 H new ATOM 476 N LEU A 34 2.913 -5.229 -25.017 1.00 63.50 N ATOM 477 CA LEU A 34 2.562 -5.677 -26.360 1.00 71.51 C ATOM 478 C LEU A 34 2.945 -7.140 -26.564 1.00 14.14 C ATOM 479 O LEU A 34 3.803 -7.458 -27.387 1.00 4.25 O ATOM 480 CB LEU A 34 3.258 -4.806 -27.407 1.00 61.35 C ATOM 481 CG LEU A 34 2.774 -4.971 -28.848 1.00 63.31 C ATOM 482 CD1 LEU A 34 1.272 -4.743 -28.936 1.00 5.34 C ATOM 483 CD2 LEU A 34 3.515 -4.018 -29.774 1.00 3.04 C ATOM 0 H LEU A 34 3.904 -5.025 -24.886 1.00 63.50 H new ATOM 0 HA LEU A 34 1.482 -5.583 -26.477 1.00 71.51 H new ATOM 0 HB2 LEU A 34 3.135 -3.761 -27.121 1.00 61.35 H new ATOM 0 HB3 LEU A 34 4.326 -5.021 -27.377 1.00 61.35 H new ATOM 0 HG LEU A 34 2.986 -5.992 -29.167 1.00 63.31 H new ATOM 0 HD11 LEU A 34 0.945 -4.865 -29.969 1.00 5.34 H new ATOM 0 HD12 LEU A 34 0.757 -5.467 -28.305 1.00 5.34 H new ATOM 0 HD13 LEU A 34 1.037 -3.734 -28.597 1.00 5.34 H new ATOM 0 HD21 LEU A 34 3.157 -4.150 -30.795 1.00 3.04 H new ATOM 0 HD22 LEU A 34 3.336 -2.990 -29.457 1.00 3.04 H new ATOM 0 HD23 LEU A 34 4.584 -4.229 -29.734 1.00 3.04 H new TER 495 LEU A 34