USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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 32 ASN : amide:sc= 0.374 K(o=-0.88,f=-13!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -158:sc= -1.25! (180deg=-3.58!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -0.427 X(o=-0.43,f=-0.001) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= -0.212 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -2.96! C(o=-3!,f=-5.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -158:sc= -0.158 (180deg=-0.758) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN :FLIP amide:sc= -0.0228 F(o=-1.2!,f=-0.023) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N ASP A 3 12.061 -4.540 5.136 1.00 4.10 N ATOM 29 CA ASP A 3 12.506 -3.202 4.804 1.00 4.30 C ATOM 30 C ASP A 3 11.318 -2.347 4.396 1.00 4.35 C ATOM 31 O ASP A 3 10.728 -2.540 3.332 1.00 4.55 O ATOM 32 CB ASP A 3 13.545 -3.266 3.679 1.00 4.70 C ATOM 33 CG ASP A 3 14.272 -1.954 3.464 1.00 5.28 C ATOM 34 OD1 ASP A 3 14.321 -1.129 4.401 1.00 5.67 O ATOM 35 OD2 ASP A 3 14.830 -1.753 2.364 1.00 5.68 O1- ATOM 0 HA ASP A 3 12.971 -2.747 5.678 1.00 4.30 H new ATOM 0 HB2 ASP A 3 14.273 -4.044 3.909 1.00 4.70 H new ATOM 0 HB3 ASP A 3 13.050 -3.556 2.752 1.00 4.70 H new ATOM 40 N SER A 4 10.933 -1.443 5.278 1.00 4.56 N ATOM 41 CA SER A 4 9.831 -0.535 5.025 1.00 4.99 C ATOM 42 C SER A 4 10.230 0.876 5.432 1.00 4.83 C ATOM 43 O SER A 4 9.391 1.688 5.836 1.00 5.15 O ATOM 44 CB SER A 4 8.600 -0.979 5.821 1.00 5.57 C ATOM 45 OG SER A 4 8.312 -2.347 5.589 1.00 5.93 O ATOM 0 H SER A 4 11.375 -1.318 6.189 1.00 4.56 H new ATOM 0 HA SER A 4 9.590 -0.547 3.962 1.00 4.99 H new ATOM 0 HB2 SER A 4 8.772 -0.815 6.885 1.00 5.57 H new ATOM 0 HB3 SER A 4 7.741 -0.370 5.539 1.00 5.57 H new ATOM 0 HG SER A 4 7.523 -2.608 6.109 1.00 5.93 H new ATOM 51 N GLU A 5 11.521 1.160 5.337 1.00 4.71 N ATOM 52 CA GLU A 5 12.042 2.423 5.820 1.00 4.83 C ATOM 53 C GLU A 5 12.169 3.447 4.698 1.00 4.42 C ATOM 54 O GLU A 5 13.218 3.573 4.068 1.00 4.64 O ATOM 55 CB GLU A 5 13.399 2.228 6.505 1.00 5.47 C ATOM 56 CG GLU A 5 13.829 3.434 7.322 1.00 5.80 C ATOM 57 CD GLU A 5 15.228 3.312 7.887 1.00 6.26 C ATOM 58 OE1 GLU A 5 15.464 2.424 8.733 1.00 6.56 O ATOM 59 OE2 GLU A 5 16.095 4.125 7.507 1.00 6.55 O1- ATOM 0 H GLU A 5 12.219 0.536 4.933 1.00 4.71 H new ATOM 0 HA GLU A 5 11.328 2.806 6.549 1.00 4.83 H new ATOM 0 HB2 GLU A 5 13.350 1.354 7.155 1.00 5.47 H new ATOM 0 HB3 GLU A 5 14.155 2.020 5.748 1.00 5.47 H new ATOM 0 HG2 GLU A 5 13.775 4.325 6.696 1.00 5.80 H new ATOM 0 HG3 GLU A 5 13.125 3.577 8.142 1.00 5.80 H new ATOM 66 N CYS A 6 11.086 4.157 4.437 1.00 4.12 N ATOM 67 CA CYS A 6 11.143 5.338 3.594 1.00 3.84 C ATOM 68 C CYS A 6 10.243 6.413 4.212 1.00 3.98 C ATOM 69 O CYS A 6 9.166 6.702 3.710 1.00 4.05 O ATOM 70 CB CYS A 6 10.769 5.007 2.129 1.00 3.51 C ATOM 71 SG CYS A 6 8.999 4.688 1.787 1.00 3.47 S ATOM 0 H CYS A 6 10.157 3.937 4.796 1.00 4.12 H new ATOM 0 HA CYS A 6 12.163 5.720 3.550 1.00 3.84 H new ATOM 0 HB2 CYS A 6 11.094 5.835 1.499 1.00 3.51 H new ATOM 0 HB3 CYS A 6 11.339 4.130 1.822 1.00 3.51 H new ATOM 76 N PRO A 7 10.711 7.021 5.323 1.00 4.24 N ATOM 77 CA PRO A 7 9.903 7.853 6.234 1.00 4.49 C ATOM 78 C PRO A 7 8.780 8.658 5.573 1.00 4.13 C ATOM 79 O PRO A 7 7.681 8.154 5.363 1.00 3.87 O ATOM 80 CB PRO A 7 10.942 8.790 6.836 1.00 4.95 C ATOM 81 CG PRO A 7 12.190 7.980 6.897 1.00 5.01 C ATOM 82 CD PRO A 7 12.113 6.959 5.784 1.00 4.51 C ATOM 0 HA PRO A 7 9.363 7.227 6.944 1.00 4.49 H new ATOM 0 HB2 PRO A 7 11.077 9.680 6.221 1.00 4.95 H new ATOM 0 HB3 PRO A 7 10.642 9.130 7.827 1.00 4.95 H new ATOM 0 HG2 PRO A 7 13.068 8.615 6.777 1.00 5.01 H new ATOM 0 HG3 PRO A 7 12.283 7.488 7.865 1.00 5.01 H new ATOM 0 HD2 PRO A 7 12.807 7.197 4.978 1.00 4.51 H new ATOM 0 HD3 PRO A 7 12.370 5.962 6.141 1.00 4.51 H new ATOM 90 N LEU A 8 9.076 9.893 5.214 1.00 4.29 N ATOM 91 CA LEU A 8 8.068 10.819 4.709 1.00 4.25 C ATOM 92 C LEU A 8 7.717 10.509 3.261 1.00 3.81 C ATOM 93 O LEU A 8 6.870 11.154 2.648 1.00 3.84 O ATOM 94 CB LEU A 8 8.573 12.249 4.840 1.00 4.90 C ATOM 95 CG LEU A 8 8.904 12.685 6.271 1.00 5.74 C ATOM 96 CD1 LEU A 8 9.440 14.106 6.289 1.00 6.22 C ATOM 97 CD2 LEU A 8 7.676 12.568 7.163 1.00 6.44 C ATOM 0 H LEU A 8 10.016 10.286 5.262 1.00 4.29 H new ATOM 0 HA LEU A 8 7.162 10.703 5.303 1.00 4.25 H new ATOM 0 HB2 LEU A 8 9.466 12.362 4.225 1.00 4.90 H new ATOM 0 HB3 LEU A 8 7.819 12.924 4.435 1.00 4.90 H new ATOM 0 HG LEU A 8 9.677 12.022 6.659 1.00 5.74 H new ATOM 0 HD11 LEU A 8 9.669 14.396 7.315 1.00 6.22 H new ATOM 0 HD12 LEU A 8 10.346 14.161 5.686 1.00 6.22 H new ATOM 0 HD13 LEU A 8 8.690 14.783 5.879 1.00 6.22 H new ATOM 0 HD21 LEU A 8 7.930 12.882 8.175 1.00 6.44 H new ATOM 0 HD22 LEU A 8 6.882 13.205 6.774 1.00 6.44 H new ATOM 0 HD23 LEU A 8 7.335 11.533 7.179 1.00 6.44 H new ATOM 109 N SER A 9 8.388 9.516 2.731 1.00 3.66 N ATOM 110 CA SER A 9 8.269 9.157 1.340 1.00 3.62 C ATOM 111 C SER A 9 7.265 8.028 1.167 1.00 3.27 C ATOM 112 O SER A 9 6.665 7.887 0.109 1.00 3.28 O ATOM 113 CB SER A 9 9.633 8.740 0.791 1.00 3.98 C ATOM 114 OG SER A 9 10.603 9.749 1.027 1.00 4.43 O ATOM 0 H SER A 9 9.037 8.930 3.257 1.00 3.66 H new ATOM 0 HA SER A 9 7.913 10.024 0.783 1.00 3.62 H new ATOM 0 HB2 SER A 9 9.949 7.809 1.261 1.00 3.98 H new ATOM 0 HB3 SER A 9 9.556 8.547 -0.279 1.00 3.98 H new ATOM 0 HG SER A 9 11.469 9.461 0.669 1.00 4.43 H new ATOM 120 N HIS A 10 7.063 7.236 2.217 1.00 3.23 N ATOM 121 CA HIS A 10 6.146 6.103 2.135 1.00 3.27 C ATOM 122 C HIS A 10 4.740 6.621 1.923 1.00 2.73 C ATOM 123 O HIS A 10 3.951 6.046 1.184 1.00 2.62 O ATOM 124 CB HIS A 10 6.253 5.201 3.394 1.00 4.03 C ATOM 125 CG HIS A 10 5.425 5.595 4.599 1.00 4.87 C ATOM 126 ND1 HIS A 10 5.458 6.836 5.199 1.00 5.48 N ATOM 127 CD2 HIS A 10 4.539 4.869 5.318 1.00 5.59 C ATOM 128 CE1 HIS A 10 4.628 6.851 6.224 1.00 6.39 C ATOM 129 NE2 HIS A 10 4.055 5.671 6.320 1.00 6.46 N ATOM 0 H HIS A 10 7.515 7.355 3.123 1.00 3.23 H new ATOM 0 HA HIS A 10 6.417 5.475 1.286 1.00 3.27 H new ATOM 0 HB2 HIS A 10 5.973 4.187 3.108 1.00 4.03 H new ATOM 0 HB3 HIS A 10 7.299 5.169 3.699 1.00 4.03 H new ATOM 0 HD1 HIS A 10 6.035 7.621 4.897 1.00 5.48 H new ATOM 0 HD2 HIS A 10 4.262 3.841 5.136 1.00 5.59 H new ATOM 0 HE1 HIS A 10 4.449 7.693 6.876 1.00 6.39 H new ATOM 138 N ASP A 11 4.484 7.761 2.523 1.00 2.74 N ATOM 139 CA ASP A 11 3.196 8.411 2.451 1.00 2.64 C ATOM 140 C ASP A 11 3.201 9.447 1.341 1.00 2.26 C ATOM 141 O ASP A 11 2.180 10.061 1.034 1.00 2.27 O ATOM 142 CB ASP A 11 2.919 9.057 3.797 1.00 3.46 C ATOM 143 CG ASP A 11 3.932 10.130 4.145 1.00 4.20 C ATOM 144 OD1 ASP A 11 4.986 9.777 4.716 1.00 4.53 O ATOM 145 OD2 ASP A 11 3.683 11.319 3.858 1.00 4.80 O1- ATOM 0 H ASP A 11 5.171 8.268 3.080 1.00 2.74 H new ATOM 0 HA ASP A 11 2.412 7.688 2.225 1.00 2.64 H new ATOM 0 HB2 ASP A 11 1.920 9.494 3.788 1.00 3.46 H new ATOM 0 HB3 ASP A 11 2.925 8.291 4.572 1.00 3.46 H new ATOM 150 N GLY A 12 4.369 9.623 0.745 1.00 2.34 N ATOM 151 CA GLY A 12 4.535 10.590 -0.317 1.00 2.66 C ATOM 152 C GLY A 12 4.417 9.943 -1.673 1.00 2.53 C ATOM 153 O GLY A 12 3.765 10.476 -2.569 1.00 3.02 O ATOM 0 H GLY A 12 5.215 9.105 0.982 1.00 2.34 H new ATOM 0 HA2 GLY A 12 3.783 11.373 -0.219 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.509 11.070 -0.225 1.00 2.66 H new ATOM 157 N TYR A 13 5.046 8.777 -1.811 1.00 2.32 N ATOM 158 CA TYR A 13 4.977 7.997 -3.045 1.00 2.71 C ATOM 159 C TYR A 13 3.536 7.647 -3.396 1.00 2.33 C ATOM 160 O TYR A 13 3.201 7.446 -4.566 1.00 2.85 O ATOM 161 CB TYR A 13 5.784 6.710 -2.917 1.00 3.18 C ATOM 162 CG TYR A 13 7.260 6.837 -3.238 1.00 3.93 C ATOM 163 CD1 TYR A 13 7.711 6.847 -4.554 1.00 4.13 C ATOM 164 CD2 TYR A 13 8.206 6.925 -2.224 1.00 4.79 C ATOM 165 CE1 TYR A 13 9.061 6.945 -4.846 1.00 4.96 C ATOM 166 CE2 TYR A 13 9.555 7.018 -2.509 1.00 5.67 C ATOM 167 CZ TYR A 13 9.979 7.029 -3.819 1.00 5.68 C ATOM 168 OH TYR A 13 11.325 7.115 -4.100 1.00 6.63 O ATOM 0 H TYR A 13 5.613 8.350 -1.078 1.00 2.32 H new ATOM 0 HA TYR A 13 5.397 8.612 -3.840 1.00 2.71 H new ATOM 0 HB2 TYR A 13 5.681 6.336 -1.898 1.00 3.18 H new ATOM 0 HB3 TYR A 13 5.348 5.960 -3.577 1.00 3.18 H new ATOM 0 HD1 TYR A 13 6.997 6.777 -5.361 1.00 4.13 H new ATOM 0 HD2 TYR A 13 7.881 6.921 -1.194 1.00 4.79 H new ATOM 0 HE1 TYR A 13 9.394 6.956 -5.873 1.00 4.96 H new ATOM 0 HE2 TYR A 13 10.275 7.082 -1.706 1.00 5.67 H new ATOM 0 HH TYR A 13 11.831 7.168 -3.263 1.00 6.63 H new ATOM 178 N CYS A 14 2.687 7.587 -2.382 1.00 1.67 N ATOM 179 CA CYS A 14 1.316 7.144 -2.567 1.00 1.32 C ATOM 180 C CYS A 14 0.297 8.188 -2.101 1.00 1.16 C ATOM 181 O CYS A 14 0.604 9.380 -2.076 1.00 1.33 O ATOM 182 CB CYS A 14 1.121 5.807 -1.867 1.00 1.13 C ATOM 183 SG CYS A 14 1.878 4.417 -2.774 1.00 1.50 S ATOM 0 H CYS A 14 2.924 7.840 -1.423 1.00 1.67 H new ATOM 0 HA CYS A 14 1.136 7.015 -3.634 1.00 1.32 H new ATOM 0 HB2 CYS A 14 1.551 5.860 -0.867 1.00 1.13 H new ATOM 0 HB3 CYS A 14 0.054 5.618 -1.746 1.00 1.13 H new ATOM 188 N LEU A 15 -0.906 7.753 -1.726 1.00 1.00 N ATOM 189 CA LEU A 15 -2.034 8.677 -1.639 1.00 1.03 C ATOM 190 C LEU A 15 -2.551 8.894 -0.221 1.00 0.99 C ATOM 191 O LEU A 15 -2.144 9.830 0.462 1.00 1.14 O ATOM 192 CB LEU A 15 -3.183 8.183 -2.523 1.00 1.13 C ATOM 193 CG LEU A 15 -2.809 7.911 -3.978 1.00 1.24 C ATOM 194 CD1 LEU A 15 -4.026 7.434 -4.755 1.00 1.41 C ATOM 195 CD2 LEU A 15 -2.218 9.157 -4.622 1.00 1.36 C ATOM 0 H LEU A 15 -1.122 6.786 -1.482 1.00 1.00 H new ATOM 0 HA LEU A 15 -1.659 9.640 -1.986 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -3.586 7.267 -2.090 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -3.982 8.924 -2.502 1.00 1.13 H new ATOM 0 HG LEU A 15 -2.054 7.126 -4.000 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -3.745 7.244 -5.791 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -4.406 6.516 -4.308 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -4.801 8.200 -4.724 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -1.958 8.942 -5.659 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -2.950 9.964 -4.591 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -1.323 9.458 -4.078 1.00 1.36 H new ATOM 207 N HIS A 16 -3.424 8.002 0.227 1.00 0.93 N ATOM 208 CA HIS A 16 -4.258 8.279 1.397 1.00 1.00 C ATOM 209 C HIS A 16 -3.781 7.522 2.611 1.00 0.89 C ATOM 210 O HIS A 16 -4.569 7.115 3.460 1.00 1.07 O ATOM 211 CB HIS A 16 -5.729 7.981 1.107 1.00 1.12 C ATOM 212 CG HIS A 16 -6.433 9.108 0.414 1.00 1.52 C ATOM 213 ND1 HIS A 16 -7.361 9.906 1.037 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.330 9.579 -0.852 1.00 2.25 C ATOM 215 CE1 HIS A 16 -7.800 10.814 0.191 1.00 2.38 C ATOM 216 NE2 HIS A 16 -7.191 10.641 -0.967 1.00 2.63 N ATOM 0 H HIS A 16 -3.575 7.086 -0.196 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.167 9.342 1.618 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.797 7.085 0.491 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -6.241 7.763 2.044 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -5.688 9.190 -1.628 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -8.536 11.574 0.408 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -7.336 11.202 -1.806 1.00 2.63 H new ATOM 225 N ASP A 17 -2.476 7.338 2.644 1.00 0.86 N ATOM 226 CA ASP A 17 -1.753 6.817 3.789 1.00 1.00 C ATOM 227 C ASP A 17 -0.341 6.529 3.346 1.00 1.18 C ATOM 228 O ASP A 17 0.612 7.038 3.927 1.00 1.70 O ATOM 229 CB ASP A 17 -2.378 5.545 4.364 1.00 1.04 C ATOM 230 CG ASP A 17 -1.829 5.207 5.740 1.00 1.63 C ATOM 231 OD1 ASP A 17 -0.736 4.609 5.828 1.00 2.24 O ATOM 232 OD2 ASP A 17 -2.489 5.555 6.746 1.00 1.85 O1- ATOM 0 H ASP A 17 -1.871 7.553 1.852 1.00 0.86 H new ATOM 0 HA ASP A 17 -1.786 7.563 4.583 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.459 5.670 4.427 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.192 4.712 3.686 1.00 1.04 H new ATOM 237 N GLY A 18 -0.233 5.783 2.247 1.00 0.95 N ATOM 238 CA GLY A 18 1.061 5.403 1.702 1.00 1.21 C ATOM 239 C GLY A 18 1.944 4.608 2.660 1.00 1.10 C ATOM 240 O GLY A 18 2.229 5.046 3.768 1.00 1.52 O ATOM 0 H GLY A 18 -1.031 5.431 1.718 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.902 4.812 0.800 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.594 6.305 1.402 1.00 1.21 H new ATOM 244 N VAL A 19 2.407 3.454 2.198 1.00 0.91 N ATOM 245 CA VAL A 19 3.332 2.598 2.951 1.00 1.07 C ATOM 246 C VAL A 19 4.216 1.826 1.968 1.00 1.00 C ATOM 247 O VAL A 19 3.699 1.206 1.041 1.00 1.13 O ATOM 248 CB VAL A 19 2.589 1.580 3.860 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.571 0.612 4.505 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.778 2.287 4.937 1.00 1.72 C ATOM 0 H VAL A 19 2.153 3.078 1.285 1.00 0.91 H new ATOM 0 HA VAL A 19 3.929 3.246 3.592 1.00 1.07 H new ATOM 0 HB VAL A 19 1.903 1.018 3.226 1.00 1.35 H new ATOM 0 HG11 VAL A 19 3.027 -0.091 5.137 1.00 1.72 H new ATOM 0 HG12 VAL A 19 4.105 0.064 3.729 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.285 1.169 5.112 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.271 1.546 5.555 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.443 2.885 5.560 1.00 1.72 H new ATOM 0 HG23 VAL A 19 1.038 2.936 4.468 1.00 1.72 H new ATOM 260 N CYS A 20 5.534 1.854 2.167 1.00 1.23 N ATOM 261 CA CYS A 20 6.458 1.205 1.241 1.00 1.28 C ATOM 262 C CYS A 20 7.029 -0.063 1.863 1.00 1.34 C ATOM 263 O CYS A 20 7.798 -0.001 2.817 1.00 1.82 O ATOM 264 CB CYS A 20 7.592 2.164 0.831 1.00 2.07 C ATOM 265 SG CYS A 20 8.684 2.723 2.194 1.00 2.91 S ATOM 0 H CYS A 20 5.983 2.317 2.957 1.00 1.23 H new ATOM 0 HA CYS A 20 5.904 0.933 0.342 1.00 1.28 H new ATOM 0 HB2 CYS A 20 8.205 1.672 0.076 1.00 2.07 H new ATOM 0 HB3 CYS A 20 7.150 3.042 0.360 1.00 2.07 H new ATOM 270 N MET A 21 6.635 -1.221 1.344 1.00 1.32 N ATOM 271 CA MET A 21 7.082 -2.480 1.925 1.00 1.75 C ATOM 272 C MET A 21 6.987 -3.648 0.940 1.00 1.74 C ATOM 273 O MET A 21 5.894 -4.124 0.639 1.00 2.02 O ATOM 274 CB MET A 21 6.264 -2.780 3.189 1.00 2.51 C ATOM 275 CG MET A 21 4.757 -2.720 2.984 1.00 2.82 C ATOM 276 SD MET A 21 3.835 -3.265 4.435 1.00 3.92 S ATOM 277 CE MET A 21 4.296 -4.994 4.487 1.00 4.71 C ATOM 0 H MET A 21 6.018 -1.314 0.537 1.00 1.32 H new ATOM 0 HA MET A 21 8.136 -2.370 2.181 1.00 1.75 H new ATOM 0 HB2 MET A 21 6.531 -3.772 3.554 1.00 2.51 H new ATOM 0 HB3 MET A 21 6.543 -2.068 3.966 1.00 2.51 H new ATOM 0 HG2 MET A 21 4.468 -1.698 2.738 1.00 2.82 H new ATOM 0 HG3 MET A 21 4.485 -3.342 2.131 1.00 2.82 H new ATOM 0 HE1 MET A 21 3.548 -5.553 5.048 1.00 4.71 H new ATOM 0 HE2 MET A 21 4.355 -5.385 3.471 1.00 4.71 H new ATOM 0 HE3 MET A 21 5.266 -5.097 4.973 1.00 4.71 H new ATOM 287 N TYR A 22 8.142 -4.086 0.430 1.00 1.83 N ATOM 288 CA TYR A 22 8.243 -5.316 -0.360 1.00 2.13 C ATOM 289 C TYR A 22 9.673 -5.526 -0.859 1.00 2.14 C ATOM 290 O TYR A 22 10.102 -6.662 -1.030 1.00 2.40 O ATOM 291 CB TYR A 22 7.261 -5.314 -1.534 1.00 2.71 C ATOM 292 CG TYR A 22 6.960 -6.688 -2.104 1.00 3.84 C ATOM 293 CD1 TYR A 22 7.188 -7.841 -1.361 1.00 4.63 C ATOM 294 CD2 TYR A 22 6.444 -6.827 -3.386 1.00 4.47 C ATOM 295 CE1 TYR A 22 6.917 -9.092 -1.884 1.00 5.78 C ATOM 296 CE2 TYR A 22 6.169 -8.075 -3.914 1.00 5.70 C ATOM 297 CZ TYR A 22 6.409 -9.203 -3.159 1.00 6.28 C ATOM 298 OH TYR A 22 6.143 -10.446 -3.687 1.00 7.53 O ATOM 0 H TYR A 22 9.030 -3.600 0.553 1.00 1.83 H new ATOM 0 HA TYR A 22 7.978 -6.146 0.294 1.00 2.13 H new ATOM 0 HB2 TYR A 22 6.327 -4.857 -1.209 1.00 2.71 H new ATOM 0 HB3 TYR A 22 7.664 -4.685 -2.328 1.00 2.71 H new ATOM 0 HD1 TYR A 22 7.583 -7.758 -0.359 1.00 4.63 H new ATOM 0 HD2 TYR A 22 6.254 -5.945 -3.980 1.00 4.47 H new ATOM 0 HE1 TYR A 22 7.103 -9.978 -1.295 1.00 5.78 H new ATOM 0 HE2 TYR A 22 5.768 -8.166 -4.913 1.00 5.70 H new ATOM 0 HH TYR A 22 5.788 -10.347 -4.595 1.00 7.53 H new ATOM 308 N ILE A 23 10.368 -4.407 -1.100 1.00 2.41 N ATOM 309 CA ILE A 23 11.780 -4.357 -1.534 1.00 2.77 C ATOM 310 C ILE A 23 12.583 -5.583 -1.143 1.00 2.70 C ATOM 311 O ILE A 23 12.648 -6.545 -1.897 1.00 3.19 O ATOM 312 CB ILE A 23 12.465 -3.079 -0.986 1.00 3.44 C ATOM 313 CG1 ILE A 23 11.734 -2.599 0.277 1.00 3.72 C ATOM 314 CG2 ILE A 23 12.503 -1.987 -2.044 1.00 4.09 C ATOM 315 CD1 ILE A 23 12.221 -1.263 0.796 1.00 4.45 C ATOM 0 H ILE A 23 9.955 -3.480 -0.997 1.00 2.41 H new ATOM 0 HA ILE A 23 11.761 -4.336 -2.624 1.00 2.77 H new ATOM 0 HB ILE A 23 13.496 -3.317 -0.724 1.00 3.44 H new ATOM 0 HG12 ILE A 23 10.668 -2.528 0.063 1.00 3.72 H new ATOM 0 HG13 ILE A 23 11.853 -3.347 1.060 1.00 3.72 H new ATOM 0 HG21 ILE A 23 12.988 -1.101 -1.635 1.00 4.09 H new ATOM 0 HG22 ILE A 23 13.062 -2.339 -2.911 1.00 4.09 H new ATOM 0 HG23 ILE A 23 11.486 -1.737 -2.346 1.00 4.09 H new ATOM 0 HD11 ILE A 23 11.657 -0.992 1.689 1.00 4.45 H new ATOM 0 HD12 ILE A 23 13.280 -1.333 1.043 1.00 4.45 H new ATOM 0 HD13 ILE A 23 12.077 -0.501 0.030 1.00 4.45 H new ATOM 327 N GLU A 24 13.228 -5.499 -0.010 1.00 2.60 N ATOM 328 CA GLU A 24 13.879 -6.632 0.630 1.00 3.07 C ATOM 329 C GLU A 24 15.099 -7.057 -0.146 1.00 3.27 C ATOM 330 O GLU A 24 15.402 -8.248 -0.273 1.00 3.87 O ATOM 331 CB GLU A 24 12.877 -7.740 0.696 1.00 3.33 C ATOM 332 CG GLU A 24 11.805 -7.491 1.729 1.00 3.38 C ATOM 333 CD GLU A 24 12.362 -7.516 3.121 1.00 4.16 C ATOM 334 OE1 GLU A 24 12.891 -6.485 3.554 1.00 4.66 O ATOM 335 OE2 GLU A 24 12.284 -8.568 3.793 1.00 4.58 O1- ATOM 0 H GLU A 24 13.323 -4.628 0.512 1.00 2.60 H new ATOM 0 HA GLU A 24 14.217 -6.364 1.631 1.00 3.07 H new ATOM 0 HB2 GLU A 24 12.412 -7.864 -0.282 1.00 3.33 H new ATOM 0 HB3 GLU A 24 13.389 -8.675 0.926 1.00 3.33 H new ATOM 0 HG2 GLU A 24 11.336 -6.525 1.542 1.00 3.38 H new ATOM 0 HG3 GLU A 24 11.026 -8.247 1.635 1.00 3.38 H new ATOM 342 N ALA A 25 15.766 -6.052 -0.683 1.00 3.00 N ATOM 343 CA ALA A 25 16.897 -6.237 -1.574 1.00 3.24 C ATOM 344 C ALA A 25 16.421 -6.902 -2.851 1.00 3.22 C ATOM 345 O ALA A 25 17.216 -7.410 -3.639 1.00 3.55 O ATOM 346 CB ALA A 25 18.012 -7.042 -0.919 1.00 3.60 C ATOM 0 H ALA A 25 15.535 -5.073 -0.511 1.00 3.00 H new ATOM 0 HA ALA A 25 17.317 -5.259 -1.809 1.00 3.24 H new ATOM 0 HB1 ALA A 25 18.838 -7.157 -1.620 1.00 3.60 H new ATOM 0 HB2 ALA A 25 18.362 -6.521 -0.028 1.00 3.60 H new ATOM 0 HB3 ALA A 25 17.635 -8.026 -0.639 1.00 3.60 H new ATOM 352 N LEU A 26 15.104 -6.897 -3.050 1.00 2.95 N ATOM 353 CA LEU A 26 14.528 -7.436 -4.246 1.00 3.07 C ATOM 354 C LEU A 26 13.993 -6.309 -5.081 1.00 2.88 C ATOM 355 O LEU A 26 13.518 -6.509 -6.202 1.00 3.06 O ATOM 356 CB LEU A 26 13.437 -8.466 -3.941 1.00 3.16 C ATOM 357 CG LEU A 26 13.868 -9.627 -3.042 1.00 3.58 C ATOM 358 CD1 LEU A 26 12.693 -10.552 -2.774 1.00 3.83 C ATOM 359 CD2 LEU A 26 15.019 -10.392 -3.674 1.00 4.03 C ATOM 0 H LEU A 26 14.427 -6.521 -2.386 1.00 2.95 H new ATOM 0 HA LEU A 26 15.303 -7.964 -4.801 1.00 3.07 H new ATOM 0 HB2 LEU A 26 12.599 -7.954 -3.469 1.00 3.16 H new ATOM 0 HB3 LEU A 26 13.071 -8.874 -4.883 1.00 3.16 H new ATOM 0 HG LEU A 26 14.210 -9.220 -2.091 1.00 3.58 H new ATOM 0 HD11 LEU A 26 13.015 -11.373 -2.133 1.00 3.83 H new ATOM 0 HD12 LEU A 26 11.897 -9.995 -2.279 1.00 3.83 H new ATOM 0 HD13 LEU A 26 12.322 -10.952 -3.718 1.00 3.83 H new ATOM 0 HD21 LEU A 26 15.312 -11.214 -3.021 1.00 4.03 H new ATOM 0 HD22 LEU A 26 14.705 -10.790 -4.639 1.00 4.03 H new ATOM 0 HD23 LEU A 26 15.867 -9.722 -3.816 1.00 4.03 H new ATOM 371 N ASP A 27 14.078 -5.116 -4.498 1.00 2.65 N ATOM 372 CA ASP A 27 13.721 -3.888 -5.191 1.00 2.62 C ATOM 373 C ASP A 27 12.243 -3.930 -5.496 1.00 2.33 C ATOM 374 O ASP A 27 11.775 -3.527 -6.560 1.00 2.57 O ATOM 375 CB ASP A 27 14.550 -3.715 -6.467 1.00 3.12 C ATOM 376 CG ASP A 27 14.388 -2.342 -7.091 1.00 3.46 C ATOM 377 OD1 ASP A 27 14.891 -1.358 -6.510 1.00 3.76 O ATOM 378 OD2 ASP A 27 13.772 -2.243 -8.176 1.00 3.65 O1- ATOM 0 H ASP A 27 14.394 -4.977 -3.538 1.00 2.65 H new ATOM 0 HA ASP A 27 13.939 -3.028 -4.558 1.00 2.62 H new ATOM 0 HB2 ASP A 27 15.602 -3.883 -6.237 1.00 3.12 H new ATOM 0 HB3 ASP A 27 14.257 -4.475 -7.191 1.00 3.12 H new ATOM 383 N LYS A 28 11.513 -4.441 -4.532 1.00 1.95 N ATOM 384 CA LYS A 28 10.079 -4.589 -4.668 1.00 1.76 C ATOM 385 C LYS A 28 9.358 -3.440 -3.979 1.00 1.52 C ATOM 386 O LYS A 28 9.953 -2.686 -3.223 1.00 1.65 O ATOM 387 CB LYS A 28 9.632 -5.907 -4.048 1.00 1.84 C ATOM 388 CG LYS A 28 10.375 -7.125 -4.575 1.00 2.30 C ATOM 389 CD LYS A 28 10.188 -7.267 -6.078 1.00 2.89 C ATOM 390 CE LYS A 28 8.715 -7.330 -6.451 1.00 3.26 C ATOM 391 NZ LYS A 28 8.501 -7.196 -7.912 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.889 -4.763 -3.640 1.00 1.95 H new ATOM 0 HA LYS A 28 9.831 -4.580 -5.729 1.00 1.76 H new ATOM 0 HB2 LYS A 28 9.767 -5.852 -2.968 1.00 1.84 H new ATOM 0 HB3 LYS A 28 8.565 -6.039 -4.230 1.00 1.84 H new ATOM 0 HG2 LYS A 28 11.436 -7.037 -4.343 1.00 2.30 H new ATOM 0 HG3 LYS A 28 10.013 -8.022 -4.073 1.00 2.30 H new ATOM 0 HD2 LYS A 28 10.658 -6.424 -6.586 1.00 2.89 H new ATOM 0 HD3 LYS A 28 10.692 -8.169 -6.425 1.00 2.89 H new ATOM 0 HE2 LYS A 28 8.296 -8.276 -6.109 1.00 3.26 H new ATOM 0 HE3 LYS A 28 8.176 -6.537 -5.932 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 7.483 -7.245 -8.120 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 8.877 -6.282 -8.236 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 8.993 -7.967 -8.407 1.00 3.89 H new ATOM 405 N TYR A 29 8.079 -3.294 -4.246 1.00 1.44 N ATOM 406 CA TYR A 29 7.321 -2.207 -3.667 1.00 1.40 C ATOM 407 C TYR A 29 5.838 -2.529 -3.642 1.00 1.23 C ATOM 408 O TYR A 29 5.160 -2.525 -4.665 1.00 1.40 O ATOM 409 CB TYR A 29 7.590 -0.876 -4.404 1.00 1.87 C ATOM 410 CG TYR A 29 7.300 -0.888 -5.895 1.00 2.22 C ATOM 411 CD1 TYR A 29 8.205 -1.431 -6.800 1.00 2.79 C ATOM 412 CD2 TYR A 29 6.122 -0.345 -6.395 1.00 2.66 C ATOM 413 CE1 TYR A 29 7.941 -1.437 -8.156 1.00 3.55 C ATOM 414 CE2 TYR A 29 5.855 -0.347 -7.749 1.00 3.59 C ATOM 415 CZ TYR A 29 6.765 -0.895 -8.625 1.00 3.95 C ATOM 416 OH TYR A 29 6.499 -0.893 -9.975 1.00 4.98 O ATOM 0 H TYR A 29 7.544 -3.911 -4.857 1.00 1.44 H new ATOM 0 HA TYR A 29 7.655 -2.085 -2.637 1.00 1.40 H new ATOM 0 HB2 TYR A 29 6.988 -0.095 -3.940 1.00 1.87 H new ATOM 0 HB3 TYR A 29 8.635 -0.603 -4.256 1.00 1.87 H new ATOM 0 HD1 TYR A 29 9.130 -1.855 -6.437 1.00 2.79 H new ATOM 0 HD2 TYR A 29 5.404 0.085 -5.713 1.00 2.66 H new ATOM 0 HE1 TYR A 29 8.654 -1.865 -8.845 1.00 3.55 H new ATOM 0 HE2 TYR A 29 4.935 0.080 -8.120 1.00 3.59 H new ATOM 0 HH TYR A 29 5.628 -0.475 -10.136 1.00 4.98 H new ATOM 426 N ALA A 30 5.358 -2.865 -2.466 1.00 1.14 N ATOM 427 CA ALA A 30 3.940 -2.939 -2.227 1.00 1.14 C ATOM 428 C ALA A 30 3.554 -1.719 -1.422 1.00 1.02 C ATOM 429 O ALA A 30 4.123 -1.469 -0.357 1.00 1.19 O ATOM 430 CB ALA A 30 3.569 -4.220 -1.495 1.00 1.34 C ATOM 0 H ALA A 30 5.936 -3.092 -1.657 1.00 1.14 H new ATOM 0 HA ALA A 30 3.398 -2.957 -3.173 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.492 -4.246 -1.330 1.00 1.34 H new ATOM 0 HB2 ALA A 30 3.865 -5.081 -2.095 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.084 -4.253 -0.535 1.00 1.34 H new ATOM 436 N CYS A 31 2.625 -0.945 -1.939 1.00 0.92 N ATOM 437 CA CYS A 31 2.264 0.293 -1.304 1.00 0.90 C ATOM 438 C CYS A 31 0.840 0.196 -0.840 1.00 0.99 C ATOM 439 O CYS A 31 -0.106 0.180 -1.633 1.00 1.26 O ATOM 440 CB CYS A 31 2.460 1.498 -2.217 1.00 1.07 C ATOM 441 SG CYS A 31 2.337 3.084 -1.326 1.00 1.33 S ATOM 0 H CYS A 31 2.110 -1.154 -2.794 1.00 0.92 H new ATOM 0 HA CYS A 31 2.926 0.451 -0.453 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.437 1.430 -2.696 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.713 1.473 -3.010 1.00 1.07 H new ATOM 446 N ASN A 32 0.706 0.116 0.450 1.00 0.95 N ATOM 447 CA ASN A 32 -0.552 -0.183 1.061 1.00 1.09 C ATOM 448 C ASN A 32 -0.966 0.964 1.956 1.00 1.04 C ATOM 449 O ASN A 32 -0.438 1.149 3.047 1.00 1.34 O ATOM 450 CB ASN A 32 -0.415 -1.500 1.823 1.00 1.42 C ATOM 451 CG ASN A 32 -1.492 -1.710 2.872 1.00 2.05 C ATOM 452 OD1 ASN A 32 -2.626 -1.260 2.714 1.00 2.53 O ATOM 453 ND2 ASN A 32 -1.146 -2.401 3.947 1.00 2.56 N ATOM 0 H ASN A 32 1.471 0.257 1.110 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.336 -0.302 0.313 1.00 1.09 H new ATOM 0 HB2 ASN A 32 -0.446 -2.326 1.113 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.562 -1.531 2.306 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -1.831 -2.577 4.682 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -0.195 -2.757 4.040 1.00 2.56 H new ATOM 460 N CYS A 33 -1.897 1.742 1.449 1.00 0.88 N ATOM 461 CA CYS A 33 -2.411 2.898 2.150 1.00 0.89 C ATOM 462 C CYS A 33 -3.316 2.494 3.309 1.00 0.89 C ATOM 463 O CYS A 33 -2.893 2.443 4.457 1.00 1.13 O ATOM 464 CB CYS A 33 -3.192 3.786 1.178 1.00 0.87 C ATOM 465 SG CYS A 33 -2.178 4.786 0.032 1.00 1.43 S ATOM 0 H CYS A 33 -2.321 1.590 0.534 1.00 0.88 H new ATOM 0 HA CYS A 33 -1.562 3.447 2.558 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -3.856 3.153 0.589 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -3.824 4.459 1.757 1.00 0.87 H new ATOM 470 N VAL A 34 -4.561 2.176 2.992 1.00 0.73 N ATOM 471 CA VAL A 34 -5.571 1.991 4.012 1.00 0.74 C ATOM 472 C VAL A 34 -6.653 1.065 3.473 1.00 0.62 C ATOM 473 O VAL A 34 -6.734 0.855 2.259 1.00 0.58 O ATOM 474 CB VAL A 34 -6.168 3.365 4.403 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.191 3.833 3.380 1.00 1.00 C ATOM 476 CG2 VAL A 34 -6.765 3.325 5.802 1.00 1.02 C ATOM 0 H VAL A 34 -4.892 2.042 2.037 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.131 1.541 4.902 1.00 0.74 H new ATOM 0 HB VAL A 34 -5.354 4.090 4.410 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -7.592 4.800 3.683 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -6.713 3.927 2.405 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.002 3.107 3.318 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -7.177 4.303 6.050 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -7.558 2.578 5.838 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -5.989 3.065 6.522 1.00 1.02 H new ATOM 486 N VAL A 35 -7.437 0.454 4.355 1.00 0.62 N ATOM 487 CA VAL A 35 -8.527 -0.408 3.920 1.00 0.58 C ATOM 488 C VAL A 35 -9.649 0.433 3.298 1.00 0.56 C ATOM 489 O VAL A 35 -10.671 0.732 3.910 1.00 0.91 O ATOM 490 CB VAL A 35 -9.048 -1.333 5.058 1.00 0.67 C ATOM 491 CG1 VAL A 35 -7.910 -2.176 5.615 1.00 1.16 C ATOM 492 CG2 VAL A 35 -9.700 -0.548 6.192 1.00 1.28 C ATOM 0 H VAL A 35 -7.339 0.539 5.367 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.137 -1.078 3.154 1.00 0.58 H new ATOM 0 HB VAL A 35 -9.809 -1.978 4.619 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -8.288 -2.818 6.410 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -7.491 -2.792 4.820 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -7.135 -1.522 6.015 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -10.047 -1.239 6.960 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -8.973 0.140 6.624 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -10.547 0.017 5.803 1.00 1.28 H new ATOM 502 N GLY A 36 -9.421 0.809 2.057 1.00 0.47 N ATOM 503 CA GLY A 36 -10.299 1.731 1.364 1.00 0.50 C ATOM 504 C GLY A 36 -9.613 2.289 0.139 1.00 0.53 C ATOM 505 O GLY A 36 -10.245 2.869 -0.742 1.00 0.62 O ATOM 0 H GLY A 36 -8.628 0.487 1.502 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.217 1.221 1.074 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -10.584 2.544 2.032 1.00 0.50 H new ATOM 509 N TYR A 37 -8.299 2.097 0.095 1.00 0.54 N ATOM 510 CA TYR A 37 -7.500 2.435 -1.070 1.00 0.60 C ATOM 511 C TYR A 37 -6.426 1.371 -1.289 1.00 0.57 C ATOM 512 O TYR A 37 -5.460 1.300 -0.526 1.00 0.65 O ATOM 513 CB TYR A 37 -6.814 3.795 -0.891 1.00 0.75 C ATOM 514 CG TYR A 37 -7.753 4.975 -0.771 1.00 0.83 C ATOM 515 CD1 TYR A 37 -8.268 5.352 0.461 1.00 0.83 C ATOM 516 CD2 TYR A 37 -8.110 5.721 -1.885 1.00 0.99 C ATOM 517 CE1 TYR A 37 -9.114 6.434 0.580 1.00 0.94 C ATOM 518 CE2 TYR A 37 -8.954 6.810 -1.774 1.00 1.13 C ATOM 519 CZ TYR A 37 -9.452 7.160 -0.538 1.00 1.09 C ATOM 520 OH TYR A 37 -10.289 8.246 -0.418 1.00 1.24 O ATOM 0 H TYR A 37 -7.761 1.703 0.867 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.167 2.482 -1.931 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -6.189 3.755 0.001 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.149 3.964 -1.738 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -8.001 4.788 1.342 1.00 0.83 H new ATOM 0 HD2 TYR A 37 -7.722 5.446 -2.855 1.00 0.99 H new ATOM 0 HE1 TYR A 37 -9.509 6.710 1.546 1.00 0.94 H new ATOM 0 HE2 TYR A 37 -9.221 7.382 -2.650 1.00 1.13 H new ATOM 0 HH TYR A 37 -10.428 8.651 -1.300 1.00 1.24 H new ATOM 530 N ILE A 38 -6.607 0.516 -2.291 1.00 0.54 N ATOM 531 CA ILE A 38 -5.540 -0.391 -2.713 1.00 0.58 C ATOM 532 C ILE A 38 -5.662 -0.717 -4.211 1.00 0.67 C ATOM 533 O ILE A 38 -6.659 -1.226 -4.673 1.00 0.80 O ATOM 534 CB ILE A 38 -5.491 -1.674 -1.832 1.00 0.68 C ATOM 535 CG1 ILE A 38 -4.038 -2.125 -1.632 1.00 0.91 C ATOM 536 CG2 ILE A 38 -6.337 -2.815 -2.385 1.00 1.04 C ATOM 537 CD1 ILE A 38 -3.314 -2.521 -2.903 1.00 1.42 C ATOM 0 H ILE A 38 -7.473 0.431 -2.823 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.588 0.118 -2.566 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.926 -1.410 -0.868 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.485 -1.318 -1.152 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -4.026 -2.971 -0.945 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -6.259 -3.679 -1.725 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -7.378 -2.499 -2.448 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -5.979 -3.085 -3.379 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -2.295 -2.825 -2.662 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -3.838 -3.351 -3.376 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -3.288 -1.672 -3.586 1.00 1.42 H new ATOM 549 N GLY A 39 -4.682 -0.299 -4.984 1.00 0.67 N ATOM 550 CA GLY A 39 -4.644 -0.653 -6.387 1.00 0.81 C ATOM 551 C GLY A 39 -3.318 -0.277 -6.989 1.00 0.74 C ATOM 552 O GLY A 39 -3.090 0.907 -7.238 1.00 0.68 O ATOM 0 H GLY A 39 -3.906 0.282 -4.668 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -4.812 -1.724 -6.503 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -5.449 -0.145 -6.918 1.00 0.81 H new ATOM 556 N GLU A 40 -2.437 -1.264 -7.182 1.00 0.85 N ATOM 557 CA GLU A 40 -1.081 -1.038 -7.686 1.00 0.84 C ATOM 558 C GLU A 40 -0.247 -0.359 -6.603 1.00 0.83 C ATOM 559 O GLU A 40 0.816 -0.840 -6.215 1.00 1.04 O ATOM 560 CB GLU A 40 -1.097 -0.185 -8.962 1.00 0.81 C ATOM 561 CG GLU A 40 0.276 0.006 -9.585 1.00 0.89 C ATOM 562 CD GLU A 40 0.295 1.056 -10.681 1.00 1.55 C ATOM 563 OE1 GLU A 40 -0.664 1.123 -11.477 1.00 1.93 O ATOM 564 OE2 GLU A 40 1.282 1.819 -10.758 1.00 2.26 O1- ATOM 0 H GLU A 40 -2.646 -2.244 -6.992 1.00 0.85 H new ATOM 0 HA GLU A 40 -0.637 -2.001 -7.939 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -1.756 -0.653 -9.693 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -1.520 0.792 -8.730 1.00 0.81 H new ATOM 0 HG2 GLU A 40 0.985 0.290 -8.807 1.00 0.89 H new ATOM 0 HG3 GLU A 40 0.617 -0.944 -9.995 1.00 0.89 H new ATOM 571 N ARG A 41 -0.778 0.741 -6.104 1.00 0.76 N ATOM 572 CA ARG A 41 -0.135 1.547 -5.095 1.00 0.98 C ATOM 573 C ARG A 41 -1.195 2.286 -4.289 1.00 1.11 C ATOM 574 O ARG A 41 -1.143 3.497 -4.105 1.00 1.84 O ATOM 575 CB ARG A 41 0.860 2.485 -5.770 1.00 1.09 C ATOM 576 CG ARG A 41 0.344 3.110 -7.060 1.00 1.19 C ATOM 577 CD ARG A 41 -0.548 4.312 -6.813 1.00 1.09 C ATOM 578 NE ARG A 41 -0.963 4.934 -8.068 1.00 1.27 N ATOM 579 CZ ARG A 41 -1.487 6.152 -8.163 1.00 1.66 C ATOM 580 NH1 ARG A 41 -1.616 6.910 -7.085 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 -1.867 6.619 -9.343 1.00 2.14 N ATOM 0 H ARG A 41 -1.686 1.102 -6.397 1.00 0.76 H new ATOM 0 HA ARG A 41 0.425 0.928 -4.394 1.00 0.98 H new ATOM 0 HB2 ARG A 41 1.124 3.280 -5.073 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.775 1.933 -5.986 1.00 1.09 H new ATOM 0 HG2 ARG A 41 1.191 3.412 -7.677 1.00 1.19 H new ATOM 0 HG3 ARG A 41 -0.211 2.361 -7.625 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -1.428 4.004 -6.249 1.00 1.09 H new ATOM 0 HD3 ARG A 41 -0.017 5.042 -6.202 1.00 1.09 H new ATOM 0 HE ARG A 41 -0.843 4.399 -8.928 1.00 1.27 H new ATOM 0 HH11 ARG A 41 -1.313 6.560 -6.176 1.00 2.28 H new ATOM 0 HH12 ARG A 41 -2.019 7.844 -7.163 1.00 2.28 H new ATOM 0 HH21 ARG A 41 -1.758 6.044 -10.178 1.00 2.14 H new ATOM 0 HH22 ARG A 41 -2.269 7.554 -9.416 1.00 2.14 H new ATOM 595 N CYS A 42 -2.183 1.503 -3.866 1.00 0.80 N ATOM 596 CA CYS A 42 -3.300 1.940 -3.023 1.00 0.87 C ATOM 597 C CYS A 42 -4.132 3.061 -3.638 1.00 0.83 C ATOM 598 O CYS A 42 -3.824 4.239 -3.475 1.00 1.12 O ATOM 599 CB CYS A 42 -2.867 2.277 -1.575 1.00 1.23 C ATOM 600 SG CYS A 42 -1.501 3.468 -1.360 1.00 1.78 S ATOM 0 H CYS A 42 -2.233 0.513 -4.107 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.958 1.073 -2.966 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -3.737 2.664 -1.045 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -2.583 1.347 -1.084 1.00 1.23 H new ATOM 605 N GLN A 43 -5.226 2.677 -4.327 1.00 0.66 N ATOM 606 CA GLN A 43 -6.131 3.657 -4.916 1.00 0.81 C ATOM 607 C GLN A 43 -7.432 3.008 -5.383 1.00 0.77 C ATOM 608 O GLN A 43 -8.202 3.620 -6.122 1.00 0.91 O ATOM 609 CB GLN A 43 -5.456 4.377 -6.089 1.00 1.02 C ATOM 610 CG GLN A 43 -5.024 3.454 -7.222 1.00 1.32 C ATOM 611 CD GLN A 43 -4.467 4.206 -8.419 1.00 1.59 C ATOM 612 OE1 GLN A 43 -4.979 5.403 -8.660 1.00 2.23 O flip ATOM 613 NE2 GLN A 43 -3.598 3.707 -9.132 1.00 1.80 N flip ATOM 0 H GLN A 43 -5.493 1.705 -4.482 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.374 4.385 -4.142 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -6.143 5.124 -6.486 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -4.582 4.912 -5.718 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -4.269 2.761 -6.851 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -5.877 2.855 -7.541 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -3.228 2.782 -8.914 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -3.247 4.218 -9.942 1.00 1.80 H new ATOM 622 N TYR A 44 -7.683 1.769 -4.966 1.00 0.69 N ATOM 623 CA TYR A 44 -8.897 1.080 -5.346 1.00 0.80 C ATOM 624 C TYR A 44 -9.469 0.320 -4.179 1.00 0.68 C ATOM 625 O TYR A 44 -8.877 -0.648 -3.711 1.00 0.92 O ATOM 626 CB TYR A 44 -8.629 0.088 -6.484 1.00 1.00 C ATOM 627 CG TYR A 44 -8.479 0.686 -7.863 1.00 1.36 C ATOM 628 CD1 TYR A 44 -9.588 0.898 -8.673 1.00 1.82 C ATOM 629 CD2 TYR A 44 -7.228 1.000 -8.372 1.00 1.88 C ATOM 630 CE1 TYR A 44 -9.452 1.404 -9.951 1.00 2.41 C ATOM 631 CE2 TYR A 44 -7.085 1.515 -9.643 1.00 2.55 C ATOM 632 CZ TYR A 44 -8.197 1.713 -10.429 1.00 2.70 C ATOM 633 OH TYR A 44 -8.051 2.209 -11.706 1.00 3.45 O ATOM 0 H TYR A 44 -7.059 1.229 -4.367 1.00 0.69 H new ATOM 0 HA TYR A 44 -9.608 1.837 -5.677 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -7.720 -0.466 -6.249 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -9.445 -0.634 -6.510 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -10.573 0.663 -8.297 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -6.351 0.838 -7.763 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -10.323 1.556 -10.571 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -6.104 1.762 -10.020 1.00 2.55 H new ATOM 0 HH TYR A 44 -7.102 2.375 -11.886 1.00 3.45 H new ATOM 643 N ARG A 45 -10.603 0.774 -3.689 1.00 0.61 N ATOM 644 CA ARG A 45 -11.462 -0.087 -2.902 1.00 0.65 C ATOM 645 C ARG A 45 -10.880 -0.448 -1.545 1.00 0.50 C ATOM 646 O ARG A 45 -9.727 -0.160 -1.221 1.00 0.54 O ATOM 647 CB ARG A 45 -11.644 -1.376 -3.672 1.00 0.85 C ATOM 648 CG ARG A 45 -12.246 -1.209 -5.050 1.00 1.09 C ATOM 649 CD ARG A 45 -11.432 -1.989 -6.062 1.00 1.31 C ATOM 650 NE ARG A 45 -12.157 -2.189 -7.313 1.00 2.04 N ATOM 651 CZ ARG A 45 -13.075 -3.139 -7.490 1.00 2.68 C ATOM 652 NH1 ARG A 45 -13.490 -3.878 -6.463 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -13.622 -3.322 -8.680 1.00 3.65 N ATOM 0 H ARG A 45 -10.950 1.724 -3.819 1.00 0.61 H new ATOM 0 HA ARG A 45 -12.393 0.452 -2.728 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.675 -1.865 -3.771 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -12.280 -2.044 -3.091 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -13.278 -1.560 -5.051 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -12.268 -0.154 -5.322 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -10.501 -1.459 -6.264 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -11.163 -2.958 -5.641 1.00 1.31 H new ATOM 0 HE ARG A 45 -11.950 -1.568 -8.095 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -13.105 -3.719 -5.532 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -14.193 -4.603 -6.607 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -13.342 -2.735 -9.466 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -14.324 -4.050 -8.812 1.00 3.65 H new ATOM 667 N ASP A 46 -11.685 -1.164 -0.794 1.00 0.47 N ATOM 668 CA ASP A 46 -11.301 -1.655 0.514 1.00 0.48 C ATOM 669 C ASP A 46 -11.235 -3.162 0.468 1.00 0.47 C ATOM 670 O ASP A 46 -11.694 -3.866 1.368 1.00 0.53 O ATOM 671 CB ASP A 46 -12.240 -1.137 1.621 1.00 0.61 C ATOM 672 CG ASP A 46 -13.721 -1.192 1.279 1.00 1.32 C ATOM 673 OD1 ASP A 46 -14.113 -0.744 0.183 1.00 1.89 O1- ATOM 674 OD2 ASP A 46 -14.507 -1.644 2.130 1.00 2.02 O ATOM 0 H ASP A 46 -12.631 -1.425 -1.073 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.314 -1.270 0.770 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -12.069 -1.720 2.526 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -11.973 -0.106 1.851 1.00 0.61 H new ATOM 679 N LEU A 47 -10.624 -3.624 -0.619 1.00 0.54 N ATOM 680 CA LEU A 47 -10.422 -5.037 -0.903 1.00 0.65 C ATOM 681 C LEU A 47 -9.809 -5.760 0.286 1.00 0.71 C ATOM 682 O LEU A 47 -10.264 -6.830 0.684 1.00 0.97 O ATOM 683 CB LEU A 47 -9.476 -5.172 -2.101 1.00 0.78 C ATOM 684 CG LEU A 47 -9.884 -4.417 -3.371 1.00 1.11 C ATOM 685 CD1 LEU A 47 -8.801 -4.544 -4.432 1.00 1.65 C ATOM 686 CD2 LEU A 47 -11.208 -4.938 -3.902 1.00 1.80 C ATOM 0 H LEU A 47 -10.248 -3.011 -1.342 1.00 0.54 H new ATOM 0 HA LEU A 47 -11.392 -5.485 -1.118 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -8.488 -4.826 -1.798 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -9.382 -6.230 -2.346 1.00 0.78 H new ATOM 0 HG LEU A 47 -10.006 -3.363 -3.121 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -9.104 -4.003 -5.328 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -7.869 -4.124 -4.053 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -8.652 -5.596 -4.676 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -11.480 -4.389 -4.804 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -11.114 -5.998 -4.137 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -11.982 -4.801 -3.147 1.00 1.80 H new ATOM 698 N LYS A 48 -8.792 -5.135 0.854 1.00 0.61 N ATOM 699 CA LYS A 48 -7.970 -5.739 1.895 1.00 0.74 C ATOM 700 C LYS A 48 -8.793 -6.212 3.094 1.00 0.78 C ATOM 701 O LYS A 48 -8.636 -7.340 3.550 1.00 0.96 O ATOM 702 CB LYS A 48 -6.916 -4.731 2.346 1.00 0.76 C ATOM 703 CG LYS A 48 -7.481 -3.340 2.556 1.00 0.70 C ATOM 704 CD LYS A 48 -7.143 -2.396 1.412 1.00 0.89 C ATOM 705 CE LYS A 48 -5.663 -2.056 1.385 1.00 0.88 C ATOM 706 NZ LYS A 48 -5.179 -1.599 2.712 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.509 -4.187 0.606 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.494 -6.624 1.473 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -6.463 -5.078 3.275 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -6.121 -4.686 1.601 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -8.564 -3.403 2.663 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -7.092 -2.930 3.488 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -7.429 -2.854 0.465 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -7.725 -1.480 1.511 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.094 -2.932 1.072 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -5.482 -1.277 0.644 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -4.312 -1.038 2.591 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -5.910 -1.014 3.165 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -4.976 -2.425 3.311 1.00 1.99 H new ATOM 720 N TRP A 49 -9.643 -5.342 3.618 1.00 0.68 N ATOM 721 CA TRP A 49 -10.424 -5.667 4.796 1.00 0.79 C ATOM 722 C TRP A 49 -11.838 -6.105 4.440 1.00 0.77 C ATOM 723 O TRP A 49 -12.263 -7.207 4.778 1.00 0.93 O ATOM 724 CB TRP A 49 -10.461 -4.467 5.742 1.00 0.87 C ATOM 725 CG TRP A 49 -11.304 -4.684 6.961 1.00 1.56 C ATOM 726 CD1 TRP A 49 -11.146 -5.660 7.904 1.00 2.49 C ATOM 727 CD2 TRP A 49 -12.429 -3.902 7.375 1.00 2.15 C ATOM 728 NE1 TRP A 49 -12.111 -5.534 8.874 1.00 3.08 N ATOM 729 CE2 TRP A 49 -12.909 -4.462 8.572 1.00 2.86 C ATOM 730 CE3 TRP A 49 -13.080 -2.782 6.847 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -14.007 -3.940 9.249 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -14.170 -2.267 7.521 1.00 3.81 C ATOM 733 CH2 TRP A 49 -14.624 -2.845 8.711 1.00 4.04 C ATOM 0 H TRP A 49 -9.808 -4.407 3.245 1.00 0.68 H new ATOM 0 HA TRP A 49 -9.941 -6.508 5.294 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -9.444 -4.230 6.053 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -10.839 -3.600 5.200 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -10.377 -6.418 7.889 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -12.216 -6.140 9.687 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -12.737 -2.328 5.929 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -14.360 -4.385 10.168 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -14.681 -1.403 7.122 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -15.479 -2.418 9.215 1.00 4.04 H new ATOM 744 N TRP A 50 -12.572 -5.236 3.760 1.00 0.65 N ATOM 745 CA TRP A 50 -14.011 -5.419 3.633 1.00 0.74 C ATOM 746 C TRP A 50 -14.419 -6.077 2.315 1.00 0.74 C ATOM 747 O TRP A 50 -15.167 -7.056 2.315 1.00 0.95 O ATOM 748 CB TRP A 50 -14.731 -4.084 3.799 1.00 0.78 C ATOM 749 CG TRP A 50 -16.219 -4.217 3.915 1.00 1.19 C ATOM 750 CD1 TRP A 50 -16.920 -4.611 5.015 1.00 2.04 C ATOM 751 CD2 TRP A 50 -17.186 -3.952 2.893 1.00 1.52 C ATOM 752 NE1 TRP A 50 -18.264 -4.611 4.741 1.00 2.43 N ATOM 753 CE2 TRP A 50 -18.455 -4.210 3.444 1.00 2.06 C ATOM 754 CE3 TRP A 50 -17.102 -3.522 1.565 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -19.629 -4.051 2.712 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -18.268 -3.366 0.841 1.00 2.81 C ATOM 757 CH2 TRP A 50 -19.517 -3.630 1.416 1.00 2.86 C ATOM 0 H TRP A 50 -12.202 -4.408 3.293 1.00 0.65 H new ATOM 0 HA TRP A 50 -14.309 -6.101 4.430 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -14.349 -3.582 4.688 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -14.497 -3.446 2.947 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -16.482 -4.883 5.964 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -19.002 -4.868 5.396 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -16.143 -3.316 1.114 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -20.594 -4.253 3.153 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -18.215 -3.035 -0.186 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -20.410 -3.498 0.824 1.00 2.86 H new ATOM 768 N GLU A 51 -13.925 -5.548 1.199 1.00 0.59 N ATOM 769 CA GLU A 51 -14.440 -5.935 -0.110 1.00 0.67 C ATOM 770 C GLU A 51 -14.115 -7.378 -0.449 1.00 0.78 C ATOM 771 O GLU A 51 -14.991 -8.139 -0.859 1.00 0.93 O ATOM 772 CB GLU A 51 -13.915 -5.013 -1.211 1.00 0.66 C ATOM 773 CG GLU A 51 -14.530 -3.637 -1.187 1.00 0.69 C ATOM 774 CD GLU A 51 -14.492 -2.970 -2.547 1.00 0.89 C ATOM 775 OE1 GLU A 51 -13.957 -3.580 -3.497 1.00 1.26 O ATOM 776 OE2 GLU A 51 -15.011 -1.844 -2.686 1.00 1.35 O1- ATOM 0 H GLU A 51 -13.176 -4.856 1.174 1.00 0.59 H new ATOM 0 HA GLU A 51 -15.524 -5.837 -0.055 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -12.833 -4.921 -1.112 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -14.108 -5.472 -2.181 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -15.563 -3.709 -0.848 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -14.000 -3.016 -0.465 1.00 0.69 H new ATOM 783 N LEU A 52 -12.861 -7.755 -0.292 1.00 0.77 N ATOM 784 CA LEU A 52 -12.447 -9.100 -0.662 1.00 0.94 C ATOM 785 C LEU A 52 -12.368 -10.001 0.538 1.00 1.07 C ATOM 786 O LEU A 52 -12.649 -11.197 0.447 1.00 1.21 O ATOM 787 CB LEU A 52 -11.089 -9.077 -1.339 1.00 0.99 C ATOM 788 CG LEU A 52 -10.988 -8.133 -2.518 1.00 0.96 C ATOM 789 CD1 LEU A 52 -9.657 -8.319 -3.230 1.00 1.11 C ATOM 790 CD2 LEU A 52 -12.152 -8.335 -3.478 1.00 1.06 C ATOM 0 H LEU A 52 -12.120 -7.163 0.083 1.00 0.77 H new ATOM 0 HA LEU A 52 -13.199 -9.486 -1.350 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -10.335 -8.799 -0.602 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -10.849 -10.085 -1.676 1.00 0.99 H new ATOM 0 HG LEU A 52 -11.039 -7.110 -2.145 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -9.598 -7.634 -4.076 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -8.842 -8.111 -2.537 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -9.576 -9.345 -3.588 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -12.056 -7.645 -4.316 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -12.144 -9.360 -3.849 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -13.090 -8.145 -2.957 1.00 1.06 H new ATOM 802 N ARG A 53 -11.959 -9.436 1.650 1.00 1.07 N ATOM 803 CA ARG A 53 -11.735 -10.250 2.840 1.00 1.33 C ATOM 804 C ARG A 53 -12.988 -10.312 3.715 1.00 1.96 C ATOM 805 O ARG A 53 -14.062 -10.678 3.195 1.00 2.76 O ATOM 806 CB ARG A 53 -10.556 -9.707 3.641 1.00 1.61 C ATOM 807 CG ARG A 53 -9.916 -10.735 4.560 1.00 2.11 C ATOM 808 CD ARG A 53 -9.556 -10.125 5.901 1.00 2.68 C ATOM 809 NE ARG A 53 -10.751 -9.694 6.624 1.00 3.40 N ATOM 810 CZ ARG A 53 -10.823 -9.570 7.945 1.00 4.25 C ATOM 811 NH1 ARG A 53 -9.774 -9.868 8.700 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -11.957 -9.176 8.511 1.00 5.09 N ATOM 813 OXT ARG A 53 -12.888 -10.029 4.929 1.00 2.40 O ATOM 0 H ARG A 53 -11.776 -8.439 1.764 1.00 1.07 H new ATOM 0 HA ARG A 53 -11.503 -11.264 2.513 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -9.801 -9.331 2.950 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -10.893 -8.859 4.238 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -10.601 -11.569 4.710 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -9.020 -11.139 4.089 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -9.009 -10.853 6.499 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -8.892 -9.274 5.750 1.00 2.68 H new ATOM 0 HE ARG A 53 -11.584 -9.474 6.079 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -8.910 -10.193 8.267 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -9.832 -9.772 9.714 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -12.771 -8.969 7.932 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -12.015 -9.080 9.525 1.00 5.09 H new