USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 20 TYR OH : rot 150:sc=-0.000757 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -140:sc= 1.2 (180deg=0) USER MOD Set 2.1: A 9 THR OG1 : rot 70:sc= 0.315! USER MOD Set 2.2: A 23 ASN :FLIP amide:sc= 0.177 F(o=-1.2,f=0.49) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0161 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -82:sc= 0.0862 USER MOD Single : A 17 LYS NZ :NH3+ -155:sc= -3.17 (180deg=-4.94!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -130:sc= -3.44! USER MOD Single : A 22 ASN :FLIP amide:sc= -1.74! C(o=-4.4!,f=-1.7!) USER MOD Single : A 25 THR OG1 : rot -150:sc= -0.85 USER MOD Single : A 28 SER OG : rot 180:sc= -0.196 USER MOD Single : A 29 THR OG1 : rot 180:sc=-0.00216 USER MOD Single : A 34 GLN : amide:sc= -1.04 X(o=-1,f=-1) USER MOD Single : A 37 LYS NZ :NH3+ 153:sc= -0.0277 (180deg=-0.415) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.985 -5.408 -15.656 1.00 0.00 N ATOM 2 CA GLY A 1 -6.065 -5.594 -14.179 1.00 0.00 C ATOM 3 C GLY A 1 -5.947 -4.256 -13.460 1.00 0.00 C ATOM 4 O GLY A 1 -6.537 -3.261 -13.881 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.067 -6.331 -16.127 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.759 -4.789 -15.970 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.073 -4.974 -15.902 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.010 -6.070 -13.918 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.270 -6.262 -13.848 1.00 0.00 H new ATOM 10 N ALA A 2 -5.178 -4.237 -12.376 1.00 0.00 N ATOM 11 CA ALA A 2 -4.979 -3.020 -11.596 1.00 0.00 C ATOM 12 C ALA A 2 -6.269 -2.627 -10.886 1.00 0.00 C ATOM 13 O ALA A 2 -7.262 -2.283 -11.528 1.00 0.00 O ATOM 14 CB ALA A 2 -4.523 -1.885 -12.509 1.00 0.00 C ATOM 0 H ALA A 2 -4.681 -5.052 -12.017 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.210 -3.208 -10.847 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.377 -0.980 -11.919 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.585 -2.160 -12.990 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.282 -1.703 -13.270 1.00 0.00 H new ATOM 20 N THR A 3 -6.248 -2.681 -9.558 1.00 0.00 N ATOM 21 CA THR A 3 -7.420 -2.330 -8.756 1.00 0.00 C ATOM 22 C THR A 3 -8.564 -3.299 -9.025 1.00 0.00 C ATOM 23 O THR A 3 -9.732 -2.961 -8.840 1.00 0.00 O ATOM 24 CB THR A 3 -7.864 -0.907 -9.078 1.00 0.00 C ATOM 25 OG1 THR A 3 -6.732 -0.086 -9.316 1.00 0.00 O ATOM 26 CG2 THR A 3 -8.698 -0.330 -7.936 1.00 0.00 C ATOM 0 H THR A 3 -5.434 -2.964 -9.013 1.00 0.00 H new ATOM 0 HA THR A 3 -7.149 -2.394 -7.702 1.00 0.00 H new ATOM 0 HB THR A 3 -8.481 -0.934 -9.976 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.027 0.825 -9.524 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.004 0.686 -8.186 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.582 -0.948 -7.783 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.103 -0.315 -7.023 1.00 0.00 H new ATOM 34 N ALA A 4 -8.225 -4.509 -9.462 1.00 0.00 N ATOM 35 CA ALA A 4 -9.230 -5.525 -9.753 1.00 0.00 C ATOM 36 C ALA A 4 -9.148 -6.655 -8.740 1.00 0.00 C ATOM 37 O ALA A 4 -9.100 -7.827 -9.108 1.00 0.00 O ATOM 38 CB ALA A 4 -9.030 -6.071 -11.163 1.00 0.00 C ATOM 0 H ALA A 4 -7.263 -4.809 -9.622 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.217 -5.068 -9.687 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.785 -6.829 -11.370 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.123 -5.259 -11.884 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.038 -6.516 -11.244 1.00 0.00 H new ATOM 44 N VAL A 5 -9.141 -6.286 -7.462 1.00 0.00 N ATOM 45 CA VAL A 5 -9.072 -7.247 -6.366 1.00 0.00 C ATOM 46 C VAL A 5 -7.797 -8.093 -6.461 1.00 0.00 C ATOM 47 O VAL A 5 -7.412 -8.536 -7.543 1.00 0.00 O ATOM 48 CB VAL A 5 -10.361 -8.102 -6.340 1.00 0.00 C ATOM 49 CG1 VAL A 5 -10.195 -9.478 -7.001 1.00 0.00 C ATOM 50 CG2 VAL A 5 -10.854 -8.263 -4.906 1.00 0.00 C ATOM 0 H VAL A 5 -9.183 -5.313 -7.158 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.014 -6.715 -5.416 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.102 -7.564 -6.931 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.137 -10.024 -6.947 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.910 -9.348 -8.045 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.420 -10.040 -6.481 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.762 -8.866 -4.899 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.086 -8.756 -4.310 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.067 -7.282 -4.482 1.00 0.00 H new ATOM 60 N SER A 6 -7.140 -8.304 -5.319 1.00 0.00 N ATOM 61 CA SER A 6 -5.891 -9.095 -5.271 1.00 0.00 C ATOM 62 C SER A 6 -4.722 -8.245 -5.742 1.00 0.00 C ATOM 63 O SER A 6 -4.808 -7.018 -5.779 1.00 0.00 O ATOM 64 CB SER A 6 -6.014 -10.338 -6.154 1.00 0.00 C ATOM 65 OG SER A 6 -5.668 -11.504 -5.421 1.00 0.00 O ATOM 0 H SER A 6 -7.444 -7.944 -4.414 1.00 0.00 H new ATOM 0 HA SER A 6 -5.717 -9.410 -4.242 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.034 -10.426 -6.529 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.363 -10.240 -7.023 1.00 0.00 H new ATOM 0 HG SER A 6 -5.753 -12.291 -5.999 1.00 0.00 H new ATOM 71 N GLU A 7 -3.631 -8.908 -6.097 1.00 0.00 N ATOM 72 CA GLU A 7 -2.430 -8.228 -6.569 1.00 0.00 C ATOM 73 C GLU A 7 -1.784 -7.426 -5.445 1.00 0.00 C ATOM 74 O GLU A 7 -1.017 -6.497 -5.696 1.00 0.00 O ATOM 75 CB GLU A 7 -2.778 -7.305 -7.729 1.00 0.00 C ATOM 76 CG GLU A 7 -2.384 -7.925 -9.067 1.00 0.00 C ATOM 77 CD GLU A 7 -2.544 -6.906 -10.187 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.224 -5.720 -9.963 1.00 0.00 O ATOM 79 OE2 GLU A 7 -2.986 -7.297 -11.288 1.00 0.00 O ATOM 0 H GLU A 7 -3.551 -9.924 -6.067 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.719 -8.982 -6.908 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.848 -7.097 -7.723 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.267 -6.350 -7.603 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.351 -8.271 -9.025 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.005 -8.798 -9.268 1.00 0.00 H new ATOM 86 N TRP A 8 -2.102 -7.783 -4.206 1.00 0.00 N ATOM 87 CA TRP A 8 -1.559 -7.092 -3.043 1.00 0.00 C ATOM 88 C TRP A 8 -1.208 -8.082 -1.940 1.00 0.00 C ATOM 89 O TRP A 8 -1.993 -8.978 -1.626 1.00 0.00 O ATOM 90 CB TRP A 8 -2.585 -6.099 -2.524 1.00 0.00 C ATOM 91 CG TRP A 8 -2.640 -4.851 -3.344 1.00 0.00 C ATOM 92 CD1 TRP A 8 -3.532 -4.562 -4.336 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.757 -3.722 -3.247 1.00 0.00 C ATOM 94 NE1 TRP A 8 -3.250 -3.318 -4.830 1.00 0.00 N ATOM 95 CE2 TRP A 8 -2.175 -2.779 -4.192 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.657 -3.416 -2.448 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -1.531 -1.564 -4.350 1.00 0.00 C ATOM 98 CZ3 TRP A 8 -0.008 -2.205 -2.605 1.00 0.00 C ATOM 99 CH2 TRP A 8 -0.440 -1.286 -3.546 1.00 0.00 C ATOM 0 H TRP A 8 -2.736 -8.550 -3.981 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.650 -6.569 -3.341 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.569 -6.568 -2.517 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.347 -5.841 -1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.328 -5.208 -4.675 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.773 -2.857 -5.574 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.312 -4.123 -1.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.872 -0.849 -5.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.846 -1.973 -1.986 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.079 -0.345 -3.653 1.00 0.00 H new ATOM 110 N THR A 9 -0.034 -7.909 -1.343 1.00 0.00 N ATOM 111 CA THR A 9 0.413 -8.778 -0.261 1.00 0.00 C ATOM 112 C THR A 9 0.470 -7.987 1.036 1.00 0.00 C ATOM 113 O THR A 9 0.267 -6.773 1.035 1.00 0.00 O ATOM 114 CB THR A 9 1.788 -9.351 -0.582 1.00 0.00 C ATOM 115 OG1 THR A 9 2.085 -9.160 -1.956 1.00 0.00 O ATOM 116 CG2 THR A 9 1.853 -10.836 -0.232 1.00 0.00 C ATOM 0 H THR A 9 0.627 -7.173 -1.591 1.00 0.00 H new ATOM 0 HA THR A 9 -0.292 -9.602 -0.150 1.00 0.00 H new ATOM 0 HB THR A 9 2.529 -8.825 0.020 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.237 -8.207 -2.128 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.844 -11.223 -0.470 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.658 -10.968 0.832 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.104 -11.379 -0.808 1.00 0.00 H new ATOM 124 N GLU A 10 0.745 -8.674 2.138 1.00 0.00 N ATOM 125 CA GLU A 10 0.827 -8.029 3.446 1.00 0.00 C ATOM 126 C GLU A 10 2.160 -8.337 4.108 1.00 0.00 C ATOM 127 O GLU A 10 2.778 -9.369 3.841 1.00 0.00 O ATOM 128 CB GLU A 10 -0.322 -8.497 4.340 1.00 0.00 C ATOM 129 CG GLU A 10 -0.608 -9.987 4.154 1.00 0.00 C ATOM 130 CD GLU A 10 -1.642 -10.455 5.170 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.389 -9.603 5.693 1.00 0.00 O ATOM 132 OE2 GLU A 10 -1.701 -11.673 5.439 1.00 0.00 O ATOM 0 H GLU A 10 0.916 -9.680 2.154 1.00 0.00 H new ATOM 0 HA GLU A 10 0.748 -6.951 3.305 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.075 -8.301 5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.219 -7.922 4.111 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.971 -10.172 3.143 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.313 -10.559 4.271 1.00 0.00 H new ATOM 139 N TYR A 11 2.604 -7.428 4.968 1.00 0.00 N ATOM 140 CA TYR A 11 3.870 -7.586 5.669 1.00 0.00 C ATOM 141 C TYR A 11 3.846 -6.812 6.981 1.00 0.00 C ATOM 142 O TYR A 11 3.418 -5.659 7.024 1.00 0.00 O ATOM 143 CB TYR A 11 5.000 -7.081 4.783 1.00 0.00 C ATOM 144 CG TYR A 11 5.367 -8.070 3.709 1.00 0.00 C ATOM 145 CD1 TYR A 11 6.251 -9.097 3.986 1.00 0.00 C ATOM 146 CD2 TYR A 11 4.813 -7.958 2.444 1.00 0.00 C ATOM 147 CE1 TYR A 11 6.584 -10.008 3.001 1.00 0.00 C ATOM 148 CE2 TYR A 11 5.146 -8.872 1.460 1.00 0.00 C ATOM 149 CZ TYR A 11 6.029 -9.894 1.743 1.00 0.00 C ATOM 150 OH TYR A 11 6.360 -10.802 0.764 1.00 0.00 O ATOM 0 H TYR A 11 2.102 -6.570 5.197 1.00 0.00 H new ATOM 0 HA TYR A 11 4.029 -8.641 5.894 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.704 -6.139 4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.876 -6.873 5.398 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.681 -9.187 4.972 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.121 -7.158 2.226 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.277 -10.808 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.716 -8.786 0.473 1.00 0.00 H new ATOM 0 HH TYR A 11 5.882 -10.581 -0.062 1.00 0.00 H new ATOM 160 N LYS A 12 4.301 -7.454 8.053 1.00 0.00 N ATOM 161 CA LYS A 12 4.326 -6.826 9.368 1.00 0.00 C ATOM 162 C LYS A 12 5.750 -6.426 9.733 1.00 0.00 C ATOM 163 O LYS A 12 6.653 -7.261 9.759 1.00 0.00 O ATOM 164 CB LYS A 12 3.772 -7.796 10.414 1.00 0.00 C ATOM 165 CG LYS A 12 3.802 -7.178 11.808 1.00 0.00 C ATOM 166 CD LYS A 12 5.063 -7.586 12.559 1.00 0.00 C ATOM 167 CE LYS A 12 4.735 -8.518 13.724 1.00 0.00 C ATOM 168 NZ LYS A 12 5.532 -8.172 14.935 1.00 0.00 N ATOM 0 H LYS A 12 4.657 -8.410 8.036 1.00 0.00 H new ATOM 0 HA LYS A 12 3.706 -5.930 9.345 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.749 -8.068 10.156 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.358 -8.715 10.408 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.757 -6.092 11.729 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.922 -7.494 12.369 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.752 -8.082 11.876 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.570 -6.697 12.933 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.672 -8.454 13.955 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.937 -9.549 13.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.287 -8.822 15.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.546 -8.257 14.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.320 -7.195 15.223 1.00 0.00 H new ATOM 182 N THR A 13 5.943 -5.141 10.014 1.00 0.00 N ATOM 183 CA THR A 13 7.256 -4.622 10.378 1.00 0.00 C ATOM 184 C THR A 13 7.456 -4.686 11.885 1.00 0.00 C ATOM 185 O THR A 13 6.492 -4.749 12.647 1.00 0.00 O ATOM 186 CB THR A 13 7.389 -3.178 9.905 1.00 0.00 C ATOM 187 OG1 THR A 13 6.111 -2.565 9.851 1.00 0.00 O ATOM 188 CG2 THR A 13 8.058 -3.118 8.536 1.00 0.00 C ATOM 0 H THR A 13 5.204 -4.438 9.996 1.00 0.00 H new ATOM 0 HA THR A 13 8.018 -5.235 9.897 1.00 0.00 H new ATOM 0 HB THR A 13 8.014 -2.638 10.616 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.667 -2.807 9.011 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.143 -2.079 8.218 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.052 -3.561 8.597 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.458 -3.671 7.813 1.00 0.00 H new ATOM 196 N ALA A 14 8.716 -4.662 12.312 1.00 0.00 N ATOM 197 CA ALA A 14 9.043 -4.707 13.732 1.00 0.00 C ATOM 198 C ALA A 14 8.253 -3.643 14.485 1.00 0.00 C ATOM 199 O ALA A 14 7.964 -3.792 15.673 1.00 0.00 O ATOM 200 CB ALA A 14 10.539 -4.482 13.929 1.00 0.00 C ATOM 0 H ALA A 14 9.526 -4.612 11.694 1.00 0.00 H new ATOM 0 HA ALA A 14 8.777 -5.688 14.125 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.775 -4.517 14.993 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.096 -5.261 13.408 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.816 -3.507 13.528 1.00 0.00 H new ATOM 206 N ASP A 15 7.900 -2.573 13.780 1.00 0.00 N ATOM 207 CA ASP A 15 7.137 -1.480 14.369 1.00 0.00 C ATOM 208 C ASP A 15 5.743 -1.957 14.763 1.00 0.00 C ATOM 209 O ASP A 15 5.108 -1.381 15.648 1.00 0.00 O ATOM 210 CB ASP A 15 7.032 -0.327 13.374 1.00 0.00 C ATOM 211 CG ASP A 15 8.379 0.372 13.236 1.00 0.00 C ATOM 212 OD1 ASP A 15 9.233 -0.130 12.476 1.00 0.00 O ATOM 213 OD2 ASP A 15 8.576 1.419 13.886 1.00 0.00 O ATOM 0 H ASP A 15 8.132 -2.440 12.796 1.00 0.00 H new ATOM 0 HA ASP A 15 7.653 -1.135 15.265 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.708 -0.703 12.404 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.277 0.385 13.709 1.00 0.00 H new ATOM 218 N GLY A 16 5.268 -3.014 14.105 1.00 0.00 N ATOM 219 CA GLY A 16 3.947 -3.565 14.398 1.00 0.00 C ATOM 220 C GLY A 16 2.898 -2.994 13.453 1.00 0.00 C ATOM 221 O GLY A 16 1.740 -2.815 13.832 1.00 0.00 O ATOM 0 H GLY A 16 5.776 -3.504 13.369 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.973 -4.651 14.306 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.675 -3.339 15.429 1.00 0.00 H new ATOM 225 N LYS A 17 3.303 -2.710 12.220 1.00 0.00 N ATOM 226 CA LYS A 17 2.390 -2.158 11.224 1.00 0.00 C ATOM 227 C LYS A 17 2.325 -3.059 9.998 1.00 0.00 C ATOM 228 O LYS A 17 3.301 -3.188 9.259 1.00 0.00 O ATOM 229 CB LYS A 17 2.840 -0.761 10.812 1.00 0.00 C ATOM 230 CG LYS A 17 1.869 0.299 11.317 1.00 0.00 C ATOM 231 CD LYS A 17 1.244 1.076 10.159 1.00 0.00 C ATOM 232 CE LYS A 17 -0.022 0.393 9.648 1.00 0.00 C ATOM 233 NZ LYS A 17 0.232 -1.035 9.309 1.00 0.00 N ATOM 0 H LYS A 17 4.256 -2.852 11.886 1.00 0.00 H new ATOM 0 HA LYS A 17 1.397 -2.098 11.669 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.836 -0.565 11.209 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.912 -0.704 9.726 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.084 -0.175 11.906 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.392 0.988 11.980 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.007 2.089 10.485 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.965 1.163 9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.803 0.456 10.406 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.391 0.918 8.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.461 -1.353 8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.192 -1.134 8.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.143 -1.617 10.167 1.00 0.00 H new ATOM 247 N THR A 18 1.168 -3.672 9.781 1.00 0.00 N ATOM 248 CA THR A 18 0.975 -4.551 8.636 1.00 0.00 C ATOM 249 C THR A 18 0.747 -3.721 7.380 1.00 0.00 C ATOM 250 O THR A 18 -0.352 -3.216 7.151 1.00 0.00 O ATOM 251 CB THR A 18 -0.219 -5.472 8.878 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.178 -5.981 10.202 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.227 -6.622 7.875 1.00 0.00 C ATOM 0 H THR A 18 0.350 -3.576 10.383 1.00 0.00 H new ATOM 0 HA THR A 18 1.868 -5.161 8.502 1.00 0.00 H new ATOM 0 HB THR A 18 -1.133 -4.894 8.745 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.948 -6.569 10.350 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.086 -7.265 8.066 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.291 -6.222 6.863 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.690 -7.201 7.978 1.00 0.00 H new ATOM 261 N TYR A 19 1.788 -3.587 6.565 1.00 0.00 N ATOM 262 CA TYR A 19 1.690 -2.819 5.326 1.00 0.00 C ATOM 263 C TYR A 19 1.406 -3.755 4.166 1.00 0.00 C ATOM 264 O TYR A 19 1.273 -4.963 4.359 1.00 0.00 O ATOM 265 CB TYR A 19 2.963 -2.006 5.071 1.00 0.00 C ATOM 266 CG TYR A 19 4.234 -2.821 5.060 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.806 -3.235 6.248 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.837 -3.140 3.857 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.978 -3.972 6.233 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.008 -3.877 3.843 1.00 0.00 C ATOM 271 CZ TYR A 19 6.574 -4.289 5.031 1.00 0.00 C ATOM 272 OH TYR A 19 7.739 -5.022 5.016 1.00 0.00 O ATOM 0 H TYR A 19 2.706 -3.997 6.738 1.00 0.00 H new ATOM 0 HA TYR A 19 0.867 -2.111 5.422 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.866 -1.494 4.114 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.047 -1.236 5.838 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.339 -2.984 7.189 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.394 -2.814 2.928 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.424 -4.298 7.161 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.478 -4.129 2.904 1.00 0.00 H new ATOM 0 HH TYR A 19 8.027 -5.160 4.089 1.00 0.00 H new ATOM 282 N TYR A 20 1.288 -3.204 2.965 1.00 0.00 N ATOM 283 CA TYR A 20 0.989 -4.029 1.801 1.00 0.00 C ATOM 284 C TYR A 20 2.044 -3.864 0.719 1.00 0.00 C ATOM 285 O TYR A 20 2.792 -2.883 0.707 1.00 0.00 O ATOM 286 CB TYR A 20 -0.390 -3.670 1.262 1.00 0.00 C ATOM 287 CG TYR A 20 -1.417 -3.571 2.355 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.918 -4.721 2.936 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.854 -2.332 2.787 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.856 -4.632 3.950 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.790 -2.244 3.803 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.287 -3.394 4.379 1.00 0.00 C ATOM 293 OH TYR A 20 -4.216 -3.305 5.390 1.00 0.00 O ATOM 0 H TYR A 20 1.392 -2.208 2.772 1.00 0.00 H new ATOM 0 HA TYR A 20 0.996 -5.075 2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.335 -2.720 0.730 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.703 -4.423 0.538 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.578 -5.689 2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.465 -1.433 2.332 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.249 -5.530 4.404 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.130 -1.277 4.144 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.074 -2.476 5.893 1.00 0.00 H new ATOM 303 N TYR A 21 2.102 -4.834 -0.195 1.00 0.00 N ATOM 304 CA TYR A 21 3.070 -4.800 -1.284 1.00 0.00 C ATOM 305 C TYR A 21 2.438 -5.302 -2.579 1.00 0.00 C ATOM 306 O TYR A 21 2.210 -6.500 -2.737 1.00 0.00 O ATOM 307 CB TYR A 21 4.290 -5.665 -0.930 1.00 0.00 C ATOM 308 CG TYR A 21 5.186 -5.970 -2.116 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.900 -7.046 -2.943 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.288 -5.174 -2.384 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.712 -7.325 -4.029 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.100 -5.455 -3.470 1.00 0.00 C ATOM 313 CZ TYR A 21 6.810 -6.529 -4.286 1.00 0.00 C ATOM 314 OH TYR A 21 7.618 -6.805 -5.366 1.00 0.00 O ATOM 0 H TYR A 21 1.490 -5.650 -0.200 1.00 0.00 H new ATOM 0 HA TYR A 21 3.391 -3.768 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.876 -5.156 -0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.945 -6.603 -0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.041 -7.668 -2.739 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.514 -4.333 -1.745 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.487 -8.162 -4.673 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.959 -4.834 -3.678 1.00 0.00 H new ATOM 0 HH TYR A 21 8.554 -6.826 -5.077 1.00 0.00 H new ATOM 324 N ASN A 22 2.192 -4.397 -3.521 1.00 0.00 N ATOM 325 CA ASN A 22 1.635 -4.800 -4.805 1.00 0.00 C ATOM 326 C ASN A 22 2.716 -5.566 -5.548 1.00 0.00 C ATOM 327 O ASN A 22 3.800 -5.035 -5.776 1.00 0.00 O ATOM 328 CB ASN A 22 1.186 -3.585 -5.624 1.00 0.00 C ATOM 329 CG ASN A 22 0.081 -3.974 -6.595 1.00 0.00 C ATOM 330 OD1 ASN A 22 0.375 -4.903 -7.494 1.00 0.00 O flip ATOM 331 ND2 ASN A 22 -1.027 -3.441 -6.533 1.00 0.00 N flip ATOM 0 H ASN A 22 2.366 -3.397 -3.422 1.00 0.00 H new ATOM 0 HA ASN A 22 0.754 -5.422 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.831 -2.800 -4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.034 -3.177 -6.174 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.212 -2.730 -5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.760 -3.711 -7.189 1.00 0.00 H new ATOM 338 N ASN A 23 2.441 -6.819 -5.883 1.00 0.00 N ATOM 339 CA ASN A 23 3.424 -7.661 -6.563 1.00 0.00 C ATOM 340 C ASN A 23 3.523 -7.303 -8.034 1.00 0.00 C ATOM 341 O ASN A 23 4.581 -6.899 -8.515 1.00 0.00 O ATOM 342 CB ASN A 23 3.065 -9.142 -6.444 1.00 0.00 C ATOM 343 CG ASN A 23 2.338 -9.439 -5.143 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.018 -9.324 -5.174 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.957 -9.769 -4.131 1.00 0.00 N flip ATOM 0 H ASN A 23 1.549 -7.277 -5.697 1.00 0.00 H new ATOM 0 HA ASN A 23 4.383 -7.482 -6.077 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.438 -9.434 -7.287 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.973 -9.743 -6.499 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.974 -9.844 -4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.453 -9.968 -3.267 1.00 0.00 H new ATOM 352 N ARG A 24 2.414 -7.477 -8.749 1.00 0.00 N ATOM 353 CA ARG A 24 2.357 -7.198 -10.184 1.00 0.00 C ATOM 354 C ARG A 24 3.138 -5.933 -10.538 1.00 0.00 C ATOM 355 O ARG A 24 3.687 -5.816 -11.635 1.00 0.00 O ATOM 356 CB ARG A 24 0.903 -7.043 -10.626 1.00 0.00 C ATOM 357 CG ARG A 24 0.435 -8.252 -11.435 1.00 0.00 C ATOM 358 CD ARG A 24 0.388 -9.515 -10.579 1.00 0.00 C ATOM 359 NE ARG A 24 1.047 -10.615 -11.273 1.00 0.00 N ATOM 360 CZ ARG A 24 0.417 -11.343 -12.190 1.00 0.00 C ATOM 361 NH1 ARG A 24 -0.617 -10.835 -12.848 1.00 0.00 N ATOM 362 NH2 ARG A 24 0.820 -12.580 -12.450 1.00 0.00 N ATOM 0 H ARG A 24 1.535 -7.813 -8.355 1.00 0.00 H new ATOM 0 HA ARG A 24 2.814 -8.038 -10.707 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.266 -6.920 -9.750 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.798 -6.139 -11.226 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.554 -8.054 -11.847 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.107 -8.408 -12.279 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.877 -9.333 -9.622 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.647 -9.779 -10.363 1.00 0.00 H new ATOM 0 HE ARG A 24 2.018 -10.832 -11.049 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.930 -9.884 -12.651 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.099 -11.395 -13.551 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.614 -12.974 -11.946 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.335 -13.137 -13.154 1.00 0.00 H new ATOM 376 N THR A 25 3.176 -4.989 -9.605 1.00 0.00 N ATOM 377 CA THR A 25 3.875 -3.730 -9.808 1.00 0.00 C ATOM 378 C THR A 25 5.086 -3.620 -8.888 1.00 0.00 C ATOM 379 O THR A 25 5.999 -2.835 -9.142 1.00 0.00 O ATOM 380 CB THR A 25 2.921 -2.573 -9.536 1.00 0.00 C ATOM 381 OG1 THR A 25 2.795 -2.369 -8.137 1.00 0.00 O ATOM 382 CG2 THR A 25 1.546 -2.838 -10.152 1.00 0.00 C ATOM 0 H THR A 25 2.726 -5.075 -8.694 1.00 0.00 H new ATOM 0 HA THR A 25 4.225 -3.691 -10.840 1.00 0.00 H new ATOM 0 HB THR A 25 3.333 -1.675 -9.997 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.905 -2.011 -7.937 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.885 -1.997 -9.943 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.648 -2.960 -11.230 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.124 -3.746 -9.722 1.00 0.00 H new ATOM 390 N LEU A 26 5.077 -4.397 -7.813 1.00 0.00 N ATOM 391 CA LEU A 26 6.163 -4.382 -6.840 1.00 0.00 C ATOM 392 C LEU A 26 6.206 -3.035 -6.138 1.00 0.00 C ATOM 393 O LEU A 26 7.277 -2.472 -5.905 1.00 0.00 O ATOM 394 CB LEU A 26 7.493 -4.671 -7.525 1.00 0.00 C ATOM 395 CG LEU A 26 7.480 -6.057 -8.160 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.203 -5.956 -9.654 1.00 0.00 C ATOM 397 CD2 LEU A 26 8.798 -6.781 -7.902 1.00 0.00 C ATOM 0 H LEU A 26 4.325 -5.050 -7.591 1.00 0.00 H new ATOM 0 HA LEU A 26 5.986 -5.160 -6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.686 -3.917 -8.288 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.304 -4.605 -6.799 1.00 0.00 H new ATOM 0 HG LEU A 26 6.680 -6.638 -7.702 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.197 -6.954 -10.091 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.233 -5.485 -9.813 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.980 -5.357 -10.128 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.767 -7.768 -8.364 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.619 -6.206 -8.330 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.950 -6.887 -6.828 1.00 0.00 H new ATOM 409 N GLU A 27 5.027 -2.525 -5.805 1.00 0.00 N ATOM 410 CA GLU A 27 4.908 -1.237 -5.128 1.00 0.00 C ATOM 411 C GLU A 27 4.375 -1.424 -3.712 1.00 0.00 C ATOM 412 O GLU A 27 3.256 -1.897 -3.517 1.00 0.00 O ATOM 413 CB GLU A 27 3.978 -0.320 -5.919 1.00 0.00 C ATOM 414 CG GLU A 27 3.782 1.017 -5.208 1.00 0.00 C ATOM 415 CD GLU A 27 3.184 2.039 -6.167 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.660 2.124 -7.318 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.242 2.753 -5.765 1.00 0.00 O ATOM 0 H GLU A 27 4.136 -2.984 -5.993 1.00 0.00 H new ATOM 0 HA GLU A 27 5.896 -0.781 -5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.391 -0.149 -6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.012 -0.807 -6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.126 0.887 -4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.737 1.379 -4.828 1.00 0.00 H new ATOM 424 N SER A 28 5.182 -1.041 -2.726 1.00 0.00 N ATOM 425 CA SER A 28 4.789 -1.159 -1.322 1.00 0.00 C ATOM 426 C SER A 28 4.126 0.128 -0.855 1.00 0.00 C ATOM 427 O SER A 28 4.415 1.206 -1.375 1.00 0.00 O ATOM 428 CB SER A 28 6.013 -1.459 -0.460 1.00 0.00 C ATOM 429 OG SER A 28 6.068 -2.839 -0.135 1.00 0.00 O ATOM 0 H SER A 28 6.111 -0.647 -2.872 1.00 0.00 H new ATOM 0 HA SER A 28 4.077 -1.978 -1.223 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.919 -1.169 -0.992 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.975 -0.866 0.454 1.00 0.00 H new ATOM 0 HG SER A 28 6.859 -3.014 0.416 1.00 0.00 H new ATOM 435 N THR A 29 3.234 0.015 0.126 1.00 0.00 N ATOM 436 CA THR A 29 2.536 1.185 0.647 1.00 0.00 C ATOM 437 C THR A 29 1.999 0.929 2.051 1.00 0.00 C ATOM 438 O THR A 29 1.787 -0.218 2.455 1.00 0.00 O ATOM 439 CB THR A 29 1.388 1.568 -0.284 1.00 0.00 C ATOM 440 OG1 THR A 29 0.830 2.809 0.121 1.00 0.00 O ATOM 441 CG2 THR A 29 0.309 0.490 -0.294 1.00 0.00 C ATOM 0 H THR A 29 2.980 -0.866 0.572 1.00 0.00 H new ATOM 0 HA THR A 29 3.250 2.006 0.700 1.00 0.00 H new ATOM 0 HB THR A 29 1.785 1.663 -1.295 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.095 3.050 -0.481 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.497 0.788 -0.965 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.738 -0.451 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.087 0.362 0.714 1.00 0.00 H new ATOM 449 N TRP A 30 1.785 2.017 2.785 1.00 0.00 N ATOM 450 CA TRP A 30 1.275 1.952 4.146 1.00 0.00 C ATOM 451 C TRP A 30 -0.245 2.025 4.145 1.00 0.00 C ATOM 452 O TRP A 30 -0.909 1.413 4.982 1.00 0.00 O ATOM 453 CB TRP A 30 1.846 3.114 4.947 1.00 0.00 C ATOM 454 CG TRP A 30 3.313 2.962 5.204 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.327 3.726 4.692 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.938 1.969 6.042 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.517 3.255 5.172 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.318 2.189 5.994 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.457 0.920 6.823 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.213 1.397 6.696 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.344 0.123 7.529 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.711 0.360 7.468 1.00 0.00 C ATOM 0 H TRP A 30 1.960 2.965 2.452 1.00 0.00 H new ATOM 0 HA TRP A 30 1.577 1.007 4.599 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.669 4.045 4.409 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.319 3.190 5.898 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.207 4.563 4.020 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.430 3.649 4.945 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.396 0.729 6.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.276 1.583 6.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.969 -0.690 8.132 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.389 -0.269 8.026 1.00 0.00 H new ATOM 473 N GLU A 31 -0.790 2.781 3.197 1.00 0.00 N ATOM 474 CA GLU A 31 -2.236 2.942 3.078 1.00 0.00 C ATOM 475 C GLU A 31 -2.843 1.749 2.349 1.00 0.00 C ATOM 476 O GLU A 31 -2.316 1.294 1.335 1.00 0.00 O ATOM 477 CB GLU A 31 -2.561 4.231 2.313 1.00 0.00 C ATOM 478 CG GLU A 31 -2.515 5.473 3.215 1.00 0.00 C ATOM 479 CD GLU A 31 -2.487 6.734 2.360 1.00 0.00 C ATOM 480 OE1 GLU A 31 -1.547 6.884 1.551 1.00 0.00 O ATOM 481 OE2 GLU A 31 -3.404 7.569 2.500 1.00 0.00 O ATOM 0 H GLU A 31 -0.251 3.293 2.498 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.662 3.001 4.080 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.852 4.353 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.552 4.146 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.384 5.488 3.872 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.633 5.437 3.854 1.00 0.00 H new ATOM 488 N LYS A 32 -3.956 1.251 2.875 1.00 0.00 N ATOM 489 CA LYS A 32 -4.646 0.110 2.281 1.00 0.00 C ATOM 490 C LYS A 32 -5.485 0.565 1.089 1.00 0.00 C ATOM 491 O LYS A 32 -6.161 1.591 1.156 1.00 0.00 O ATOM 492 CB LYS A 32 -5.546 -0.548 3.325 1.00 0.00 C ATOM 493 CG LYS A 32 -6.087 -1.891 2.833 1.00 0.00 C ATOM 494 CD LYS A 32 -7.325 -2.312 3.617 1.00 0.00 C ATOM 495 CE LYS A 32 -7.007 -2.514 5.096 1.00 0.00 C ATOM 496 NZ LYS A 32 -6.663 -3.934 5.388 1.00 0.00 N ATOM 0 H LYS A 32 -4.402 1.620 3.715 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.905 -0.612 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.986 -0.697 4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.378 0.116 3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.332 -1.820 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.315 -2.654 2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.100 -1.553 3.511 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.724 -3.236 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.175 -1.870 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.864 -2.214 5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.090 -4.216 6.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.029 -4.543 4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.630 -4.036 5.446 1.00 0.00 H new ATOM 510 N PRO A 33 -5.458 -0.196 -0.019 1.00 0.00 N ATOM 511 CA PRO A 33 -6.228 0.130 -1.219 1.00 0.00 C ATOM 512 C PRO A 33 -7.668 -0.347 -1.096 1.00 0.00 C ATOM 513 O PRO A 33 -7.954 -1.299 -0.371 1.00 0.00 O ATOM 514 CB PRO A 33 -5.485 -0.590 -2.337 1.00 0.00 C ATOM 515 CG PRO A 33 -4.749 -1.720 -1.683 1.00 0.00 C ATOM 516 CD PRO A 33 -4.689 -1.438 -0.196 1.00 0.00 C ATOM 0 HA PRO A 33 -6.300 1.203 -1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.179 -0.961 -3.091 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.794 0.084 -2.844 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.257 -2.666 -1.872 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.744 -1.810 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.121 -2.256 0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.660 -1.318 0.143 1.00 0.00 H new ATOM 524 N GLN A 34 -8.578 0.330 -1.787 1.00 0.00 N ATOM 525 CA GLN A 34 -9.999 -0.018 -1.735 1.00 0.00 C ATOM 526 C GLN A 34 -10.265 -1.363 -2.408 1.00 0.00 C ATOM 527 O GLN A 34 -11.033 -1.438 -3.367 1.00 0.00 O ATOM 528 CB GLN A 34 -10.826 1.073 -2.421 1.00 0.00 C ATOM 529 CG GLN A 34 -10.528 2.472 -1.870 1.00 0.00 C ATOM 530 CD GLN A 34 -9.493 3.170 -2.745 1.00 0.00 C ATOM 531 OE1 GLN A 34 -8.393 3.484 -2.292 1.00 0.00 O ATOM 532 NE2 GLN A 34 -9.848 3.412 -4.001 1.00 0.00 N ATOM 0 H GLN A 34 -8.360 1.123 -2.390 1.00 0.00 H new ATOM 0 HA GLN A 34 -10.290 -0.097 -0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.624 1.058 -3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.886 0.854 -2.293 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.444 3.061 -1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.160 2.398 -0.847 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.771 3.133 -4.333 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.197 3.877 -4.634 1.00 0.00 H new ATOM 541 N GLU A 35 -9.640 -2.423 -1.899 1.00 0.00 N ATOM 542 CA GLU A 35 -9.827 -3.759 -2.454 1.00 0.00 C ATOM 543 C GLU A 35 -9.048 -4.806 -1.649 1.00 0.00 C ATOM 544 O GLU A 35 -8.592 -5.808 -2.200 1.00 0.00 O ATOM 545 CB GLU A 35 -9.405 -3.754 -3.927 1.00 0.00 C ATOM 546 CG GLU A 35 -7.911 -4.037 -4.119 1.00 0.00 C ATOM 547 CD GLU A 35 -7.338 -3.137 -5.205 1.00 0.00 C ATOM 548 OE1 GLU A 35 -7.740 -1.956 -5.275 1.00 0.00 O ATOM 549 OE2 GLU A 35 -6.486 -3.614 -5.985 1.00 0.00 O ATOM 0 H GLU A 35 -9.001 -2.381 -1.105 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.880 -4.032 -2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.984 -4.502 -4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.646 -2.786 -4.366 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.379 -3.872 -3.182 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.764 -5.083 -4.389 1.00 0.00 H new ATOM 556 N LEU A 36 -8.897 -4.566 -0.350 1.00 0.00 N ATOM 557 CA LEU A 36 -8.174 -5.487 0.518 1.00 0.00 C ATOM 558 C LEU A 36 -8.751 -5.458 1.927 1.00 0.00 C ATOM 559 O LEU A 36 -8.011 -5.468 2.911 1.00 0.00 O ATOM 560 CB LEU A 36 -6.697 -5.109 0.555 1.00 0.00 C ATOM 561 CG LEU A 36 -5.853 -6.234 1.142 1.00 0.00 C ATOM 562 CD1 LEU A 36 -6.055 -7.523 0.352 1.00 0.00 C ATOM 563 CD2 LEU A 36 -4.380 -5.843 1.158 1.00 0.00 C ATOM 0 H LEU A 36 -9.266 -3.741 0.124 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.279 -6.496 0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.352 -4.881 -0.454 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.565 -4.205 1.149 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.175 -6.406 2.169 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.444 -8.315 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.105 -7.812 0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.760 -7.364 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.792 -6.658 1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.045 -5.644 0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.248 -4.948 1.765 1.00 0.00 H new ATOM 575 N LYS A 37 -10.076 -5.418 2.019 1.00 0.00 N ATOM 576 CA LYS A 37 -10.752 -5.386 3.313 1.00 0.00 C ATOM 577 C LYS A 37 -11.681 -6.583 3.459 1.00 0.00 C ATOM 578 O LYS A 37 -12.763 -6.578 2.835 1.00 0.00 O ATOM 579 CB LYS A 37 -11.546 -4.090 3.450 1.00 0.00 C ATOM 580 CG LYS A 37 -10.623 -2.877 3.480 1.00 0.00 C ATOM 581 CD LYS A 37 -11.082 -1.857 4.518 1.00 0.00 C ATOM 582 CE LYS A 37 -11.716 -0.637 3.853 1.00 0.00 C ATOM 583 NZ LYS A 37 -12.772 -1.038 2.881 1.00 0.00 N ATOM 584 OXT LYS A 37 -11.326 -7.525 4.199 1.00 0.00 O ATOM 0 H LYS A 37 -10.703 -5.407 1.215 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.001 -5.432 4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.244 -3.999 2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.141 -4.120 4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.606 -3.197 3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.599 -2.411 2.495 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.801 -2.321 5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.232 -1.543 5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.148 0.012 4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.947 -0.059 3.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.471 -0.273 2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.339 -1.221 1.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.245 -1.901 3.218 1.00 0.00 H new TER 598 LYS A 37