USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.285) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.14 K(o=-1.1,f=-1.7!) USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.159) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 34 THR OG1 : rot -42:sc= 1.09 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 57:sc= 0.314 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.083 -18.733 -15.290 1.00 0.00 N ATOM 2 CA GLY A 1 -7.243 -19.599 -15.184 1.00 0.00 C ATOM 3 C GLY A 1 -7.971 -19.432 -13.865 1.00 0.00 C ATOM 4 O GLY A 1 -9.103 -18.949 -13.829 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.620 -18.884 -16.209 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.383 -17.740 -15.213 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.414 -18.953 -14.525 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.929 -19.385 -16.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.929 -20.637 -15.294 1.00 0.00 H new ATOM 8 N SER A 2 -7.321 -19.834 -12.777 1.00 0.00 N ATOM 9 CA SER A 2 -7.917 -19.732 -11.450 1.00 0.00 C ATOM 10 C SER A 2 -7.934 -18.283 -10.972 1.00 0.00 C ATOM 11 O SER A 2 -7.041 -17.846 -10.246 1.00 0.00 O ATOM 12 CB SER A 2 -7.145 -20.600 -10.454 1.00 0.00 C ATOM 13 OG SER A 2 -7.595 -20.378 -9.128 1.00 0.00 O ATOM 0 H SER A 2 -6.382 -20.233 -12.789 1.00 0.00 H new ATOM 0 HA SER A 2 -8.945 -20.088 -11.512 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.268 -21.652 -10.712 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.080 -20.378 -10.522 1.00 0.00 H new ATOM 0 HG SER A 2 -7.087 -20.945 -8.511 1.00 0.00 H new ATOM 19 N SER A 3 -8.958 -17.543 -11.385 1.00 0.00 N ATOM 20 CA SER A 3 -9.092 -16.142 -11.004 1.00 0.00 C ATOM 21 C SER A 3 -10.460 -15.876 -10.383 1.00 0.00 C ATOM 22 O SER A 3 -11.354 -16.719 -10.439 1.00 0.00 O ATOM 23 CB SER A 3 -8.887 -15.238 -12.221 1.00 0.00 C ATOM 24 OG SER A 3 -7.509 -15.047 -12.488 1.00 0.00 O ATOM 0 H SER A 3 -9.707 -17.891 -11.984 1.00 0.00 H new ATOM 0 HA SER A 3 -8.326 -15.919 -10.262 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.371 -15.680 -13.092 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.364 -14.274 -12.046 1.00 0.00 H new ATOM 0 HG SER A 3 -7.405 -14.467 -13.271 1.00 0.00 H new ATOM 30 N GLY A 4 -10.615 -14.696 -9.790 1.00 0.00 N ATOM 31 CA GLY A 4 -11.875 -14.339 -9.167 1.00 0.00 C ATOM 32 C GLY A 4 -12.803 -13.603 -10.114 1.00 0.00 C ATOM 33 O GLY A 4 -13.368 -12.568 -9.761 1.00 0.00 O ATOM 0 H GLY A 4 -9.890 -13.981 -9.730 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.368 -15.243 -8.809 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.681 -13.715 -8.295 1.00 0.00 H new ATOM 37 N SER A 5 -12.958 -14.137 -11.321 1.00 0.00 N ATOM 38 CA SER A 5 -13.818 -13.521 -12.325 1.00 0.00 C ATOM 39 C SER A 5 -15.182 -13.176 -11.733 1.00 0.00 C ATOM 40 O SER A 5 -15.711 -12.088 -11.957 1.00 0.00 O ATOM 41 CB SER A 5 -13.991 -14.456 -13.523 1.00 0.00 C ATOM 42 OG SER A 5 -14.730 -13.829 -14.557 1.00 0.00 O ATOM 0 H SER A 5 -12.499 -14.995 -11.628 1.00 0.00 H new ATOM 0 HA SER A 5 -13.342 -12.599 -12.659 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.013 -14.754 -13.900 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.501 -15.366 -13.207 1.00 0.00 H new ATOM 0 HG SER A 5 -14.825 -14.447 -15.312 1.00 0.00 H new ATOM 48 N SER A 6 -15.745 -14.113 -10.976 1.00 0.00 N ATOM 49 CA SER A 6 -17.049 -13.912 -10.355 1.00 0.00 C ATOM 50 C SER A 6 -16.903 -13.653 -8.858 1.00 0.00 C ATOM 51 O SER A 6 -15.825 -13.821 -8.290 1.00 0.00 O ATOM 52 CB SER A 6 -17.943 -15.131 -10.589 1.00 0.00 C ATOM 53 OG SER A 6 -17.484 -16.249 -9.849 1.00 0.00 O ATOM 0 H SER A 6 -15.319 -15.018 -10.778 1.00 0.00 H new ATOM 0 HA SER A 6 -17.512 -13.038 -10.814 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.967 -14.896 -10.300 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.959 -15.376 -11.651 1.00 0.00 H new ATOM 0 HG SER A 6 -18.073 -17.015 -10.014 1.00 0.00 H new ATOM 59 N GLY A 7 -17.999 -13.244 -8.225 1.00 0.00 N ATOM 60 CA GLY A 7 -17.973 -12.969 -6.800 1.00 0.00 C ATOM 61 C GLY A 7 -17.430 -11.589 -6.486 1.00 0.00 C ATOM 62 O GLY A 7 -18.143 -10.593 -6.604 1.00 0.00 O ATOM 0 H GLY A 7 -18.904 -13.098 -8.673 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.982 -13.060 -6.397 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.361 -13.719 -6.299 1.00 0.00 H new ATOM 66 N SER A 8 -16.165 -11.530 -6.083 1.00 0.00 N ATOM 67 CA SER A 8 -15.528 -10.263 -5.745 1.00 0.00 C ATOM 68 C SER A 8 -14.016 -10.350 -5.924 1.00 0.00 C ATOM 69 O SER A 8 -13.424 -11.419 -5.788 1.00 0.00 O ATOM 70 CB SER A 8 -15.861 -9.869 -4.305 1.00 0.00 C ATOM 71 OG SER A 8 -15.356 -10.822 -3.386 1.00 0.00 O ATOM 0 H SER A 8 -15.561 -12.346 -5.983 1.00 0.00 H new ATOM 0 HA SER A 8 -15.913 -9.500 -6.421 1.00 0.00 H new ATOM 0 HB2 SER A 8 -15.438 -8.888 -4.086 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.941 -9.784 -4.189 1.00 0.00 H new ATOM 0 HG SER A 8 -15.580 -10.547 -2.473 1.00 0.00 H new ATOM 77 N GLY A 9 -13.396 -9.214 -6.231 1.00 0.00 N ATOM 78 CA GLY A 9 -11.958 -9.182 -6.424 1.00 0.00 C ATOM 79 C GLY A 9 -11.198 -9.119 -5.113 1.00 0.00 C ATOM 80 O GLY A 9 -11.142 -8.070 -4.472 1.00 0.00 O ATOM 0 H GLY A 9 -13.864 -8.316 -6.349 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.649 -10.069 -6.977 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.696 -8.318 -7.034 1.00 0.00 H new ATOM 84 N GLU A 10 -10.614 -10.244 -4.715 1.00 0.00 N ATOM 85 CA GLU A 10 -9.856 -10.312 -3.471 1.00 0.00 C ATOM 86 C GLU A 10 -8.405 -9.895 -3.694 1.00 0.00 C ATOM 87 O GLU A 10 -7.559 -10.714 -4.053 1.00 0.00 O ATOM 88 CB GLU A 10 -9.908 -11.728 -2.893 1.00 0.00 C ATOM 89 CG GLU A 10 -9.767 -11.773 -1.381 1.00 0.00 C ATOM 90 CD GLU A 10 -10.973 -11.197 -0.664 1.00 0.00 C ATOM 91 OE1 GLU A 10 -12.111 -11.543 -1.048 1.00 0.00 O ATOM 92 OE2 GLU A 10 -10.780 -10.401 0.278 1.00 0.00 O ATOM 0 H GLU A 10 -10.651 -11.121 -5.235 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.310 -9.620 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.853 -12.192 -3.175 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.113 -12.324 -3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.620 -12.806 -1.064 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.875 -11.219 -1.087 1.00 0.00 H new ATOM 99 N LYS A 11 -8.125 -8.614 -3.480 1.00 0.00 N ATOM 100 CA LYS A 11 -6.777 -8.085 -3.656 1.00 0.00 C ATOM 101 C LYS A 11 -6.320 -8.233 -5.104 1.00 0.00 C ATOM 102 O LYS A 11 -5.268 -8.804 -5.392 1.00 0.00 O ATOM 103 CB LYS A 11 -5.799 -8.805 -2.725 1.00 0.00 C ATOM 104 CG LYS A 11 -6.133 -8.647 -1.252 1.00 0.00 C ATOM 105 CD LYS A 11 -5.827 -7.243 -0.758 1.00 0.00 C ATOM 106 CE LYS A 11 -5.795 -7.181 0.761 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.161 -7.058 1.340 1.00 0.00 N ATOM 0 H LYS A 11 -8.814 -7.922 -3.184 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.794 -7.024 -3.405 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.787 -9.866 -2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.793 -8.424 -2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.188 -8.868 -1.092 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.563 -9.371 -0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.866 -6.917 -1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.580 -6.551 -1.136 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.315 -8.078 1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.189 -6.332 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.134 -7.305 2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.497 -6.080 1.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.808 -7.703 0.843 1.00 0.00 H new ATOM 121 N PRO A 12 -7.126 -7.705 -6.037 1.00 0.00 N ATOM 122 CA PRO A 12 -6.823 -7.764 -7.470 1.00 0.00 C ATOM 123 C PRO A 12 -5.642 -6.878 -7.849 1.00 0.00 C ATOM 124 O PRO A 12 -5.024 -7.067 -8.898 1.00 0.00 O ATOM 125 CB PRO A 12 -8.108 -7.252 -8.125 1.00 0.00 C ATOM 126 CG PRO A 12 -8.744 -6.390 -7.089 1.00 0.00 C ATOM 127 CD PRO A 12 -8.395 -7.010 -5.764 1.00 0.00 C ATOM 0 HA PRO A 12 -6.538 -8.768 -7.786 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.892 -6.687 -9.032 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.762 -8.076 -8.411 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.373 -5.367 -7.151 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.824 -6.346 -7.227 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.281 -6.256 -4.985 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.168 -7.701 -5.428 1.00 0.00 H new ATOM 135 N TYR A 13 -5.333 -5.913 -6.991 1.00 0.00 N ATOM 136 CA TYR A 13 -4.226 -4.996 -7.238 1.00 0.00 C ATOM 137 C TYR A 13 -2.935 -5.521 -6.617 1.00 0.00 C ATOM 138 O TYR A 13 -2.947 -6.109 -5.536 1.00 0.00 O ATOM 139 CB TYR A 13 -4.549 -3.610 -6.676 1.00 0.00 C ATOM 140 CG TYR A 13 -5.819 -3.011 -7.236 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.066 -3.446 -6.802 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.773 -2.009 -8.197 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.229 -2.902 -7.311 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.931 -1.458 -8.711 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.157 -1.908 -8.265 1.00 0.00 C ATOM 146 OH TYR A 13 -9.313 -1.363 -8.773 1.00 0.00 O ATOM 0 H TYR A 13 -5.833 -5.745 -6.118 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.084 -4.919 -8.316 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.637 -3.678 -5.592 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.717 -2.939 -6.887 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.126 -4.223 -6.054 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.815 -1.655 -8.548 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.190 -3.253 -6.964 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.877 -0.680 -9.458 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.088 -0.675 -9.434 1.00 0.00 H new ATOM 156 N GLY A 14 -1.821 -5.303 -7.309 1.00 0.00 N ATOM 157 CA GLY A 14 -0.537 -5.759 -6.811 1.00 0.00 C ATOM 158 C GLY A 14 0.573 -4.759 -7.069 1.00 0.00 C ATOM 159 O GLY A 14 0.864 -4.426 -8.218 1.00 0.00 O ATOM 0 H GLY A 14 -1.785 -4.819 -8.206 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.612 -5.946 -5.740 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.284 -6.708 -7.283 1.00 0.00 H new ATOM 163 N CYS A 15 1.194 -4.278 -5.998 1.00 0.00 N ATOM 164 CA CYS A 15 2.277 -3.308 -6.112 1.00 0.00 C ATOM 165 C CYS A 15 3.445 -3.888 -6.905 1.00 0.00 C ATOM 166 O CYS A 15 4.035 -4.894 -6.514 1.00 0.00 O ATOM 167 CB CYS A 15 2.753 -2.878 -4.723 1.00 0.00 C ATOM 168 SG CYS A 15 3.820 -1.401 -4.728 1.00 0.00 S ATOM 0 H CYS A 15 0.966 -4.544 -5.040 1.00 0.00 H new ATOM 0 HA CYS A 15 1.896 -2.436 -6.644 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.883 -2.682 -4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.296 -3.704 -4.265 1.00 0.00 H new ATOM 173 N ASN A 16 3.772 -3.246 -8.021 1.00 0.00 N ATOM 174 CA ASN A 16 4.869 -3.697 -8.870 1.00 0.00 C ATOM 175 C ASN A 16 6.215 -3.277 -8.288 1.00 0.00 C ATOM 176 O ASN A 16 7.246 -3.878 -8.588 1.00 0.00 O ATOM 177 CB ASN A 16 4.713 -3.133 -10.284 1.00 0.00 C ATOM 178 CG ASN A 16 3.661 -3.872 -11.088 1.00 0.00 C ATOM 179 OD1 ASN A 16 2.858 -4.624 -10.538 1.00 0.00 O ATOM 180 ND2 ASN A 16 3.662 -3.659 -12.399 1.00 0.00 N ATOM 0 H ASN A 16 3.293 -2.411 -8.359 1.00 0.00 H new ATOM 0 HA ASN A 16 4.837 -4.786 -8.915 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.446 -2.078 -10.224 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.670 -3.191 -10.803 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.978 -4.128 -12.992 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.347 -3.026 -12.812 1.00 0.00 H new ATOM 187 N GLU A 17 6.196 -2.242 -7.454 1.00 0.00 N ATOM 188 CA GLU A 17 7.416 -1.742 -6.830 1.00 0.00 C ATOM 189 C GLU A 17 8.045 -2.806 -5.936 1.00 0.00 C ATOM 190 O GLU A 17 9.176 -3.237 -6.165 1.00 0.00 O ATOM 191 CB GLU A 17 7.118 -0.484 -6.013 1.00 0.00 C ATOM 192 CG GLU A 17 7.210 0.801 -6.818 1.00 0.00 C ATOM 193 CD GLU A 17 8.572 0.993 -7.458 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.589 0.797 -6.760 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.620 1.337 -8.658 1.00 0.00 O ATOM 0 H GLU A 17 5.350 -1.734 -7.195 1.00 0.00 H new ATOM 0 HA GLU A 17 8.123 -1.493 -7.621 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.118 -0.566 -5.588 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.816 -0.430 -5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.445 0.794 -7.595 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.996 1.649 -6.167 1.00 0.00 H new ATOM 202 N CYS A 18 7.305 -3.226 -4.915 1.00 0.00 N ATOM 203 CA CYS A 18 7.789 -4.238 -3.984 1.00 0.00 C ATOM 204 C CYS A 18 7.201 -5.607 -4.315 1.00 0.00 C ATOM 205 O CYS A 18 7.919 -6.603 -4.384 1.00 0.00 O ATOM 206 CB CYS A 18 7.433 -3.851 -2.547 1.00 0.00 C ATOM 207 SG CYS A 18 5.664 -3.501 -2.288 1.00 0.00 S ATOM 0 H CYS A 18 6.367 -2.881 -4.712 1.00 0.00 H new ATOM 0 HA CYS A 18 8.873 -4.295 -4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.734 -4.658 -1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.012 -2.971 -2.265 1.00 0.00 H new ATOM 212 N GLY A 19 5.887 -5.647 -4.520 1.00 0.00 N ATOM 213 CA GLY A 19 5.224 -6.897 -4.841 1.00 0.00 C ATOM 214 C GLY A 19 4.085 -7.210 -3.891 1.00 0.00 C ATOM 215 O GLY A 19 3.696 -8.368 -3.737 1.00 0.00 O ATOM 0 H GLY A 19 5.271 -4.836 -4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.840 -6.850 -5.860 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.951 -7.708 -4.811 1.00 0.00 H new ATOM 219 N LYS A 20 3.550 -6.176 -3.250 1.00 0.00 N ATOM 220 CA LYS A 20 2.449 -6.345 -2.310 1.00 0.00 C ATOM 221 C LYS A 20 1.111 -6.386 -3.040 1.00 0.00 C ATOM 222 O LYS A 20 1.054 -6.247 -4.262 1.00 0.00 O ATOM 223 CB LYS A 20 2.449 -5.209 -1.284 1.00 0.00 C ATOM 224 CG LYS A 20 3.454 -5.402 -0.162 1.00 0.00 C ATOM 225 CD LYS A 20 3.685 -4.113 0.608 1.00 0.00 C ATOM 226 CE LYS A 20 4.161 -4.387 2.026 1.00 0.00 C ATOM 227 NZ LYS A 20 3.031 -4.718 2.937 1.00 0.00 N ATOM 0 H LYS A 20 3.862 -5.212 -3.365 1.00 0.00 H new ATOM 0 HA LYS A 20 2.588 -7.294 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.663 -4.270 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.451 -5.118 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.096 -6.174 0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.399 -5.754 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.424 -3.504 0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.761 -3.536 0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.873 -5.212 2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.690 -3.513 2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.397 -4.898 3.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.364 -3.921 2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.541 -5.567 2.589 1.00 0.00 H new ATOM 241 N THR A 21 0.034 -6.575 -2.283 1.00 0.00 N ATOM 242 CA THR A 21 -1.304 -6.633 -2.859 1.00 0.00 C ATOM 243 C THR A 21 -2.279 -5.766 -2.071 1.00 0.00 C ATOM 244 O THR A 21 -2.147 -5.612 -0.856 1.00 0.00 O ATOM 245 CB THR A 21 -1.836 -8.078 -2.899 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.776 -8.659 -1.591 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.030 -8.925 -3.872 1.00 0.00 C ATOM 0 H THR A 21 0.063 -6.690 -1.270 1.00 0.00 H new ATOM 0 HA THR A 21 -1.227 -6.254 -3.878 1.00 0.00 H new ATOM 0 HB THR A 21 -2.872 -8.051 -3.237 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.118 -9.577 -1.625 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.424 -9.941 -3.883 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.101 -8.497 -4.872 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.014 -8.944 -3.559 1.00 0.00 H new ATOM 255 N PHE A 22 -3.259 -5.202 -2.769 1.00 0.00 N ATOM 256 CA PHE A 22 -4.258 -4.350 -2.134 1.00 0.00 C ATOM 257 C PHE A 22 -5.654 -4.659 -2.666 1.00 0.00 C ATOM 258 O PHE A 22 -5.812 -5.103 -3.803 1.00 0.00 O ATOM 259 CB PHE A 22 -3.924 -2.875 -2.369 1.00 0.00 C ATOM 260 CG PHE A 22 -2.618 -2.452 -1.761 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.416 -2.857 -2.317 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.593 -1.647 -0.633 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.212 -2.469 -1.759 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.392 -1.256 -0.070 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.201 -1.666 -0.634 1.00 0.00 C ATOM 0 H PHE A 22 -3.383 -5.319 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.244 -4.552 -1.063 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.895 -2.684 -3.442 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.724 -2.260 -1.957 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.419 -3.483 -3.197 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.522 -1.321 -0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.718 -2.793 -2.201 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.386 -0.630 0.810 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.738 -1.360 -0.197 1.00 0.00 H new ATOM 275 N SER A 23 -6.663 -4.420 -1.835 1.00 0.00 N ATOM 276 CA SER A 23 -8.047 -4.677 -2.219 1.00 0.00 C ATOM 277 C SER A 23 -8.479 -3.745 -3.347 1.00 0.00 C ATOM 278 O SER A 23 -9.145 -4.165 -4.292 1.00 0.00 O ATOM 279 CB SER A 23 -8.973 -4.502 -1.014 1.00 0.00 C ATOM 280 OG SER A 23 -10.332 -4.467 -1.417 1.00 0.00 O ATOM 0 H SER A 23 -6.549 -4.049 -0.892 1.00 0.00 H new ATOM 0 HA SER A 23 -8.115 -5.705 -2.574 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.820 -5.321 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.722 -3.580 -0.489 1.00 0.00 H new ATOM 0 HG SER A 23 -10.904 -4.356 -0.629 1.00 0.00 H new ATOM 286 N GLN A 24 -8.094 -2.477 -3.239 1.00 0.00 N ATOM 287 CA GLN A 24 -8.442 -1.485 -4.249 1.00 0.00 C ATOM 288 C GLN A 24 -7.242 -0.606 -4.585 1.00 0.00 C ATOM 289 O GLN A 24 -6.181 -0.724 -3.971 1.00 0.00 O ATOM 290 CB GLN A 24 -9.604 -0.617 -3.762 1.00 0.00 C ATOM 291 CG GLN A 24 -9.238 0.294 -2.601 1.00 0.00 C ATOM 292 CD GLN A 24 -10.455 0.820 -1.866 1.00 0.00 C ATOM 293 OE1 GLN A 24 -11.541 0.245 -1.950 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.280 1.917 -1.139 1.00 0.00 N ATOM 0 H GLN A 24 -7.541 -2.113 -2.463 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.746 -2.014 -5.152 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.964 -0.008 -4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.428 -1.264 -3.460 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.604 -0.251 -1.902 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.652 1.134 -2.974 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.362 2.361 -1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.063 2.316 -0.621 1.00 0.00 H new ATOM 303 N LYS A 25 -7.415 0.275 -5.565 1.00 0.00 N ATOM 304 CA LYS A 25 -6.347 1.175 -5.983 1.00 0.00 C ATOM 305 C LYS A 25 -6.150 2.295 -4.967 1.00 0.00 C ATOM 306 O LYS A 25 -5.042 2.515 -4.479 1.00 0.00 O ATOM 307 CB LYS A 25 -6.662 1.768 -7.358 1.00 0.00 C ATOM 308 CG LYS A 25 -5.709 2.875 -7.776 1.00 0.00 C ATOM 309 CD LYS A 25 -4.514 2.325 -8.535 1.00 0.00 C ATOM 310 CE LYS A 25 -3.398 1.906 -7.591 1.00 0.00 C ATOM 311 NZ LYS A 25 -2.056 2.052 -8.218 1.00 0.00 N ATOM 0 H LYS A 25 -8.286 0.385 -6.085 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.424 0.599 -6.045 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.631 0.973 -8.103 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.679 2.159 -7.351 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.238 3.595 -8.401 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.364 3.412 -6.893 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.825 1.469 -9.135 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.142 3.081 -9.227 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.443 2.510 -6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.547 0.869 -7.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.413 1.330 -7.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.139 1.930 -9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.677 2.998 -8.011 1.00 0.00 H new ATOM 325 N SER A 26 -7.233 2.999 -4.652 1.00 0.00 N ATOM 326 CA SER A 26 -7.178 4.098 -3.695 1.00 0.00 C ATOM 327 C SER A 26 -6.194 3.791 -2.570 1.00 0.00 C ATOM 328 O SER A 26 -5.485 4.677 -2.092 1.00 0.00 O ATOM 329 CB SER A 26 -8.567 4.366 -3.114 1.00 0.00 C ATOM 330 OG SER A 26 -8.710 5.725 -2.739 1.00 0.00 O ATOM 0 H SER A 26 -8.158 2.828 -5.045 1.00 0.00 H new ATOM 0 HA SER A 26 -6.834 4.988 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.328 4.107 -3.850 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.731 3.727 -2.246 1.00 0.00 H new ATOM 0 HG SER A 26 -9.607 5.870 -2.372 1.00 0.00 H new ATOM 336 N ILE A 27 -6.157 2.530 -2.153 1.00 0.00 N ATOM 337 CA ILE A 27 -5.260 2.104 -1.086 1.00 0.00 C ATOM 338 C ILE A 27 -3.834 1.936 -1.601 1.00 0.00 C ATOM 339 O ILE A 27 -2.899 2.547 -1.082 1.00 0.00 O ATOM 340 CB ILE A 27 -5.726 0.779 -0.454 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.199 0.871 -0.053 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.863 0.436 0.751 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.796 -0.456 0.361 1.00 0.00 C ATOM 0 H ILE A 27 -6.738 1.785 -2.538 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.279 2.885 -0.326 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.619 -0.017 -1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.300 1.578 0.770 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.771 1.272 -0.890 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.204 -0.503 1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.824 0.334 0.437 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.942 1.231 1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.842 -0.315 0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.727 -1.160 -0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.249 -0.850 1.218 1.00 0.00 H new ATOM 355 N LEU A 28 -3.675 1.105 -2.624 1.00 0.00 N ATOM 356 CA LEU A 28 -2.363 0.857 -3.212 1.00 0.00 C ATOM 357 C LEU A 28 -1.683 2.166 -3.598 1.00 0.00 C ATOM 358 O LEU A 28 -0.559 2.441 -3.178 1.00 0.00 O ATOM 359 CB LEU A 28 -2.495 -0.045 -4.441 1.00 0.00 C ATOM 360 CG LEU A 28 -1.267 -0.124 -5.349 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.050 -0.586 -4.562 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.532 -1.057 -6.522 1.00 0.00 C ATOM 0 H LEU A 28 -4.438 0.591 -3.064 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.747 0.356 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.738 -1.052 -4.103 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.340 0.305 -5.035 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.063 0.872 -5.741 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.814 -0.636 -5.224 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.151 0.120 -3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.242 -1.573 -4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.648 -1.102 -7.158 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.761 -2.055 -6.149 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.377 -0.683 -7.101 1.00 0.00 H new ATOM 374 N SER A 29 -2.373 2.972 -4.398 1.00 0.00 N ATOM 375 CA SER A 29 -1.835 4.252 -4.842 1.00 0.00 C ATOM 376 C SER A 29 -1.099 4.956 -3.706 1.00 0.00 C ATOM 377 O SER A 29 0.071 5.313 -3.837 1.00 0.00 O ATOM 378 CB SER A 29 -2.959 5.147 -5.368 1.00 0.00 C ATOM 379 OG SER A 29 -2.447 6.179 -6.193 1.00 0.00 O ATOM 0 H SER A 29 -3.306 2.761 -4.752 1.00 0.00 H new ATOM 0 HA SER A 29 -1.126 4.060 -5.647 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.672 4.546 -5.933 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.503 5.583 -4.530 1.00 0.00 H new ATOM 0 HG SER A 29 -3.186 6.735 -6.517 1.00 0.00 H new ATOM 385 N ALA A 30 -1.794 5.151 -2.591 1.00 0.00 N ATOM 386 CA ALA A 30 -1.207 5.810 -1.430 1.00 0.00 C ATOM 387 C ALA A 30 0.074 5.110 -0.991 1.00 0.00 C ATOM 388 O ALA A 30 1.068 5.759 -0.665 1.00 0.00 O ATOM 389 CB ALA A 30 -2.208 5.850 -0.284 1.00 0.00 C ATOM 0 H ALA A 30 -2.764 4.862 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.953 6.832 -1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.757 6.345 0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.095 6.401 -0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.490 4.833 -0.011 1.00 0.00 H new ATOM 395 N HIS A 31 0.045 3.781 -0.985 1.00 0.00 N ATOM 396 CA HIS A 31 1.205 2.992 -0.586 1.00 0.00 C ATOM 397 C HIS A 31 2.396 3.278 -1.496 1.00 0.00 C ATOM 398 O HIS A 31 3.542 3.283 -1.049 1.00 0.00 O ATOM 399 CB HIS A 31 0.870 1.500 -0.619 1.00 0.00 C ATOM 400 CG HIS A 31 2.078 0.616 -0.639 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.805 0.308 0.492 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.686 -0.030 -1.661 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.808 -0.487 0.166 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.758 -0.708 -1.135 1.00 0.00 N ATOM 0 H HIS A 31 -0.769 3.228 -1.252 1.00 0.00 H new ATOM 0 HA HIS A 31 1.472 3.274 0.432 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.263 1.253 0.252 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.263 1.292 -1.500 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.600 0.642 1.434 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.384 -0.015 -2.698 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.544 -0.888 0.847 1.00 0.00 H new ATOM 412 N GLN A 32 2.115 3.516 -2.773 1.00 0.00 N ATOM 413 CA GLN A 32 3.163 3.802 -3.745 1.00 0.00 C ATOM 414 C GLN A 32 3.899 5.090 -3.389 1.00 0.00 C ATOM 415 O GLN A 32 5.059 5.275 -3.757 1.00 0.00 O ATOM 416 CB GLN A 32 2.569 3.912 -5.150 1.00 0.00 C ATOM 417 CG GLN A 32 2.170 2.572 -5.748 1.00 0.00 C ATOM 418 CD GLN A 32 1.791 2.677 -7.212 1.00 0.00 C ATOM 419 OE1 GLN A 32 1.529 3.766 -7.722 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.760 1.540 -7.898 1.00 0.00 N ATOM 0 H GLN A 32 1.171 3.516 -3.158 1.00 0.00 H new ATOM 0 HA GLN A 32 3.877 2.979 -3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.694 4.560 -5.116 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.295 4.392 -5.806 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.996 1.869 -5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.329 2.164 -5.187 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.984 0.659 -7.435 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.512 1.548 -8.887 1.00 0.00 H new ATOM 429 N ARG A 33 3.217 5.977 -2.672 1.00 0.00 N ATOM 430 CA ARG A 33 3.805 7.248 -2.268 1.00 0.00 C ATOM 431 C ARG A 33 5.102 7.025 -1.495 1.00 0.00 C ATOM 432 O ARG A 33 5.980 7.889 -1.471 1.00 0.00 O ATOM 433 CB ARG A 33 2.818 8.042 -1.411 1.00 0.00 C ATOM 434 CG ARG A 33 1.575 8.484 -2.166 1.00 0.00 C ATOM 435 CD ARG A 33 0.923 9.690 -1.508 1.00 0.00 C ATOM 436 NE ARG A 33 1.538 10.944 -1.933 1.00 0.00 N ATOM 437 CZ ARG A 33 1.259 11.547 -3.083 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.378 11.013 -3.918 1.00 0.00 N ATOM 439 NH2 ARG A 33 1.860 12.687 -3.399 1.00 0.00 N ATOM 0 H ARG A 33 2.256 5.839 -2.359 1.00 0.00 H new ATOM 0 HA ARG A 33 4.032 7.817 -3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.518 7.432 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.322 8.922 -1.012 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.840 8.729 -3.195 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.862 7.661 -2.208 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.139 9.706 -1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.000 9.597 -0.425 1.00 0.00 H new ATOM 0 HE ARG A 33 2.219 11.381 -1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.087 10.138 -3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.165 11.478 -4.801 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.537 13.101 -2.758 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.645 13.149 -4.283 1.00 0.00 H new ATOM 453 N THR A 34 5.216 5.861 -0.862 1.00 0.00 N ATOM 454 CA THR A 34 6.403 5.526 -0.087 1.00 0.00 C ATOM 455 C THR A 34 7.384 4.701 -0.913 1.00 0.00 C ATOM 456 O THR A 34 8.210 3.969 -0.366 1.00 0.00 O ATOM 457 CB THR A 34 6.038 4.743 1.188 1.00 0.00 C ATOM 458 OG1 THR A 34 7.211 4.521 1.980 1.00 0.00 O ATOM 459 CG2 THR A 34 5.397 3.408 0.839 1.00 0.00 C ATOM 0 H THR A 34 4.500 5.135 -0.871 1.00 0.00 H new ATOM 0 HA THR A 34 6.873 6.468 0.196 1.00 0.00 H new ATOM 0 HB THR A 34 5.321 5.335 1.758 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.956 4.265 1.397 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.148 2.873 1.756 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.489 3.580 0.261 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.094 2.813 0.250 1.00 0.00 H new ATOM 467 N HIS A 35 7.289 4.825 -2.233 1.00 0.00 N ATOM 468 CA HIS A 35 8.170 4.092 -3.135 1.00 0.00 C ATOM 469 C HIS A 35 8.948 5.049 -4.033 1.00 0.00 C ATOM 470 O HIS A 35 9.097 4.811 -5.232 1.00 0.00 O ATOM 471 CB HIS A 35 7.362 3.116 -3.990 1.00 0.00 C ATOM 472 CG HIS A 35 7.169 1.776 -3.348 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.215 0.938 -3.026 1.00 0.00 N ATOM 474 CD2 HIS A 35 6.041 1.131 -2.968 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.740 -0.165 -2.477 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.423 -0.073 -2.429 1.00 0.00 N ATOM 0 H HIS A 35 6.611 5.426 -2.702 1.00 0.00 H new ATOM 0 HA HIS A 35 8.882 3.530 -2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.386 3.553 -4.201 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.865 2.982 -4.948 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.202 1.139 -3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.029 1.495 -3.070 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.328 -1.000 -2.127 1.00 0.00 H new ATOM 484 N THR A 36 9.441 6.135 -3.445 1.00 0.00 N ATOM 485 CA THR A 36 10.201 7.130 -4.192 1.00 0.00 C ATOM 486 C THR A 36 11.059 7.979 -3.261 1.00 0.00 C ATOM 487 O THR A 36 10.568 8.524 -2.273 1.00 0.00 O ATOM 488 CB THR A 36 9.273 8.054 -5.002 1.00 0.00 C ATOM 489 OG1 THR A 36 10.044 9.056 -5.675 1.00 0.00 O ATOM 490 CG2 THR A 36 8.248 8.720 -4.096 1.00 0.00 C ATOM 0 H THR A 36 9.328 6.348 -2.454 1.00 0.00 H new ATOM 0 HA THR A 36 10.847 6.584 -4.879 1.00 0.00 H new ATOM 0 HB THR A 36 8.745 7.447 -5.738 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.446 9.638 -6.189 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.604 9.368 -4.690 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.643 7.956 -3.608 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.762 9.314 -3.340 1.00 0.00 H new ATOM 498 N GLY A 37 12.345 8.088 -3.583 1.00 0.00 N ATOM 499 CA GLY A 37 13.250 8.873 -2.765 1.00 0.00 C ATOM 500 C GLY A 37 13.297 10.328 -3.186 1.00 0.00 C ATOM 501 O GLY A 37 13.224 11.226 -2.347 1.00 0.00 O ATOM 0 H GLY A 37 12.775 7.647 -4.396 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.940 8.810 -1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.252 8.448 -2.826 1.00 0.00 H new ATOM 505 N GLU A 38 13.422 10.562 -4.489 1.00 0.00 N ATOM 506 CA GLU A 38 13.482 11.920 -5.018 1.00 0.00 C ATOM 507 C GLU A 38 12.246 12.717 -4.611 1.00 0.00 C ATOM 508 O GLU A 38 11.140 12.455 -5.084 1.00 0.00 O ATOM 509 CB GLU A 38 13.605 11.891 -6.543 1.00 0.00 C ATOM 510 CG GLU A 38 13.903 13.249 -7.155 1.00 0.00 C ATOM 511 CD GLU A 38 14.055 13.189 -8.663 1.00 0.00 C ATOM 512 OE1 GLU A 38 14.466 12.128 -9.176 1.00 0.00 O ATOM 513 OE2 GLU A 38 13.762 14.205 -9.329 1.00 0.00 O ATOM 0 H GLU A 38 13.484 9.830 -5.197 1.00 0.00 H new ATOM 0 HA GLU A 38 14.362 12.408 -4.599 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.396 11.195 -6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.677 11.506 -6.967 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.100 13.941 -6.902 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.818 13.648 -6.717 1.00 0.00 H new ATOM 520 N LYS A 39 12.442 13.693 -3.731 1.00 0.00 N ATOM 521 CA LYS A 39 11.346 14.530 -3.259 1.00 0.00 C ATOM 522 C LYS A 39 11.713 16.008 -3.348 1.00 0.00 C ATOM 523 O LYS A 39 12.858 16.403 -3.124 1.00 0.00 O ATOM 524 CB LYS A 39 10.985 14.169 -1.816 1.00 0.00 C ATOM 525 CG LYS A 39 12.148 14.300 -0.848 1.00 0.00 C ATOM 526 CD LYS A 39 11.865 13.585 0.463 1.00 0.00 C ATOM 527 CE LYS A 39 10.814 14.318 1.282 1.00 0.00 C ATOM 528 NZ LYS A 39 10.701 13.767 2.661 1.00 0.00 N ATOM 0 H LYS A 39 13.351 13.924 -3.330 1.00 0.00 H new ATOM 0 HA LYS A 39 10.482 14.349 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.171 14.812 -1.482 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.614 13.145 -1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.049 13.887 -1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.344 15.354 -0.654 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.526 12.569 0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.786 13.503 1.040 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.067 15.377 1.334 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.848 14.246 0.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.974 14.294 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.434 12.763 2.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.615 13.859 3.148 1.00 0.00 H new ATOM 542 N PRO A 40 10.721 16.846 -3.682 1.00 0.00 N ATOM 543 CA PRO A 40 10.915 18.294 -3.805 1.00 0.00 C ATOM 544 C PRO A 40 11.160 18.963 -2.457 1.00 0.00 C ATOM 545 O PRO A 40 11.807 20.008 -2.381 1.00 0.00 O ATOM 546 CB PRO A 40 9.596 18.778 -4.412 1.00 0.00 C ATOM 547 CG PRO A 40 8.593 17.754 -4.005 1.00 0.00 C ATOM 548 CD PRO A 40 9.332 16.445 -3.963 1.00 0.00 C ATOM 0 HA PRO A 40 11.791 18.539 -4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.327 19.766 -4.038 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.665 18.856 -5.497 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.165 17.992 -3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.767 17.713 -4.715 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.939 15.787 -3.188 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.252 15.908 -4.908 1.00 0.00 H new ATOM 556 N SER A 41 10.638 18.356 -1.397 1.00 0.00 N ATOM 557 CA SER A 41 10.797 18.895 -0.051 1.00 0.00 C ATOM 558 C SER A 41 12.239 18.747 0.426 1.00 0.00 C ATOM 559 O SER A 41 12.867 17.709 0.227 1.00 0.00 O ATOM 560 CB SER A 41 9.851 18.187 0.920 1.00 0.00 C ATOM 561 OG SER A 41 9.662 18.953 2.097 1.00 0.00 O ATOM 0 H SER A 41 10.101 17.490 -1.444 1.00 0.00 H new ATOM 0 HA SER A 41 10.549 19.956 -0.079 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.890 18.015 0.436 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.256 17.209 1.180 1.00 0.00 H new ATOM 0 HG SER A 41 9.052 18.480 2.701 1.00 0.00 H new ATOM 567 N GLY A 42 12.757 19.796 1.058 1.00 0.00 N ATOM 568 CA GLY A 42 14.120 19.764 1.555 1.00 0.00 C ATOM 569 C GLY A 42 14.764 21.136 1.569 1.00 0.00 C ATOM 570 O GLY A 42 15.712 21.408 0.831 1.00 0.00 O ATOM 0 H GLY A 42 12.257 20.667 1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.126 19.353 2.564 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.714 19.093 0.934 1.00 0.00 H new ATOM 574 N PRO A 43 14.245 22.030 2.423 1.00 0.00 N ATOM 575 CA PRO A 43 14.760 23.396 2.550 1.00 0.00 C ATOM 576 C PRO A 43 16.141 23.438 3.194 1.00 0.00 C ATOM 577 O PRO A 43 16.900 24.387 2.997 1.00 0.00 O ATOM 578 CB PRO A 43 13.729 24.082 3.451 1.00 0.00 C ATOM 579 CG PRO A 43 13.119 22.974 4.239 1.00 0.00 C ATOM 580 CD PRO A 43 13.115 21.775 3.333 1.00 0.00 C ATOM 0 HA PRO A 43 14.885 23.876 1.579 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.200 24.819 4.102 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.978 24.610 2.863 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.693 22.777 5.144 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.107 23.229 4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.250 20.849 3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.174 21.685 2.790 1.00 0.00 H new ATOM 588 N SER A 44 16.462 22.403 3.963 1.00 0.00 N ATOM 589 CA SER A 44 17.752 22.323 4.639 1.00 0.00 C ATOM 590 C SER A 44 18.212 20.873 4.762 1.00 0.00 C ATOM 591 O SER A 44 17.411 19.945 4.649 1.00 0.00 O ATOM 592 CB SER A 44 17.666 22.963 6.026 1.00 0.00 C ATOM 593 OG SER A 44 17.050 22.087 6.954 1.00 0.00 O ATOM 0 H SER A 44 15.847 21.608 4.134 1.00 0.00 H new ATOM 0 HA SER A 44 18.482 22.868 4.041 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.666 23.221 6.374 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.099 23.892 5.967 1.00 0.00 H new ATOM 0 HG SER A 44 17.008 22.518 7.833 1.00 0.00 H new ATOM 599 N SER A 45 19.507 20.688 4.996 1.00 0.00 N ATOM 600 CA SER A 45 20.075 19.352 5.132 1.00 0.00 C ATOM 601 C SER A 45 20.547 19.105 6.562 1.00 0.00 C ATOM 602 O SER A 45 21.618 18.541 6.786 1.00 0.00 O ATOM 603 CB SER A 45 21.242 19.170 4.159 1.00 0.00 C ATOM 604 OG SER A 45 22.373 19.916 4.574 1.00 0.00 O ATOM 0 H SER A 45 20.182 21.446 5.095 1.00 0.00 H new ATOM 0 HA SER A 45 19.296 18.627 4.895 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.503 18.114 4.093 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.940 19.487 3.161 1.00 0.00 H new ATOM 0 HG SER A 45 22.626 19.649 5.482 1.00 0.00 H new ATOM 610 N GLY A 46 19.739 19.532 7.527 1.00 0.00 N ATOM 611 CA GLY A 46 20.090 19.350 8.924 1.00 0.00 C ATOM 612 C GLY A 46 19.498 18.083 9.509 1.00 0.00 C ATOM 613 O GLY A 46 18.523 17.569 8.962 1.00 0.00 O ATOM 0 H GLY A 46 18.847 20.001 7.367 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.175 19.320 9.022 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.742 20.209 9.498 1.00 0.00 H new TER 617 GLY A 46 HETATM 618 ZN ZN A 181 4.914 -1.448 -2.609 1.00 0.00 ZN