USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 319 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.288 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 THR OG1 : rot 180:sc= 0.00469 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -53:sc= 0.845 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.249 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.193 K(o=-0.19,f=-5.2!) USER MOD Single : A 30 LYS NZ :NH3+ -121:sc= -0.187 (180deg=-1.21) USER MOD Single : A 32 GLN : amide:sc= -2.48 K(o=-2.5,f=-7!) USER MOD Single : A 33 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.315) USER MOD Single : A 36 THR OG1 : rot -72:sc= 0.385 USER MOD Single : A 39 LYS NZ :NH3+ 149:sc=-0.00233 (180deg=-0.681) USER MOD Single : A 41 SER OG : rot 180:sc= -0.292 USER MOD Single : A 44 SER OG : rot 96:sc= 1.28 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.856 -16.295 15.649 1.00 0.00 N ATOM 2 CA GLY A 1 10.920 -16.229 14.542 1.00 0.00 C ATOM 3 C GLY A 1 11.046 -14.941 13.753 1.00 0.00 C ATOM 4 O GLY A 1 11.931 -14.808 12.907 1.00 0.00 O ATOM 0 H1 GLY A 1 11.730 -17.194 16.157 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.829 -16.236 15.285 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.681 -15.503 16.299 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.088 -17.077 13.877 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.903 -16.320 14.924 1.00 0.00 H new ATOM 8 N SER A 2 10.157 -13.992 14.027 1.00 0.00 N ATOM 9 CA SER A 2 10.169 -12.710 13.332 1.00 0.00 C ATOM 10 C SER A 2 9.844 -12.891 11.852 1.00 0.00 C ATOM 11 O SER A 2 10.484 -12.294 10.987 1.00 0.00 O ATOM 12 CB SER A 2 11.534 -12.034 13.486 1.00 0.00 C ATOM 13 OG SER A 2 11.494 -10.694 13.027 1.00 0.00 O ATOM 0 H SER A 2 9.419 -14.086 14.725 1.00 0.00 H new ATOM 0 HA SER A 2 9.404 -12.076 13.780 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.837 -12.054 14.533 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.285 -12.591 12.926 1.00 0.00 H new ATOM 0 HG SER A 2 11.142 -10.672 12.113 1.00 0.00 H new ATOM 19 N SER A 3 8.844 -13.720 11.570 1.00 0.00 N ATOM 20 CA SER A 3 8.435 -13.985 10.196 1.00 0.00 C ATOM 21 C SER A 3 7.603 -12.830 9.645 1.00 0.00 C ATOM 22 O SER A 3 6.484 -12.588 10.095 1.00 0.00 O ATOM 23 CB SER A 3 7.635 -15.286 10.121 1.00 0.00 C ATOM 24 OG SER A 3 8.457 -16.407 10.398 1.00 0.00 O ATOM 0 H SER A 3 8.302 -14.220 12.275 1.00 0.00 H new ATOM 0 HA SER A 3 9.334 -14.085 9.588 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.810 -15.251 10.833 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.195 -15.390 9.129 1.00 0.00 H new ATOM 0 HG SER A 3 7.922 -17.226 10.345 1.00 0.00 H new ATOM 30 N GLY A 4 8.159 -12.121 8.668 1.00 0.00 N ATOM 31 CA GLY A 4 7.456 -11.001 8.071 1.00 0.00 C ATOM 32 C GLY A 4 6.458 -11.438 7.017 1.00 0.00 C ATOM 33 O GLY A 4 6.697 -11.274 5.821 1.00 0.00 O ATOM 0 H GLY A 4 9.084 -12.302 8.279 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.936 -10.445 8.851 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.179 -10.320 7.622 1.00 0.00 H new ATOM 37 N SER A 5 5.337 -11.997 7.461 1.00 0.00 N ATOM 38 CA SER A 5 4.301 -12.464 6.546 1.00 0.00 C ATOM 39 C SER A 5 2.961 -12.595 7.264 1.00 0.00 C ATOM 40 O SER A 5 2.910 -12.900 8.456 1.00 0.00 O ATOM 41 CB SER A 5 4.699 -13.809 5.936 1.00 0.00 C ATOM 42 OG SER A 5 3.647 -14.345 5.152 1.00 0.00 O ATOM 0 H SER A 5 5.123 -12.138 8.448 1.00 0.00 H new ATOM 0 HA SER A 5 4.196 -11.728 5.749 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.589 -13.683 5.319 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.958 -14.509 6.730 1.00 0.00 H new ATOM 0 HG SER A 5 3.927 -15.204 4.772 1.00 0.00 H new ATOM 48 N SER A 6 1.879 -12.361 6.530 1.00 0.00 N ATOM 49 CA SER A 6 0.537 -12.449 7.096 1.00 0.00 C ATOM 50 C SER A 6 -0.419 -13.134 6.124 1.00 0.00 C ATOM 51 O SER A 6 -0.615 -12.674 5.000 1.00 0.00 O ATOM 52 CB SER A 6 0.016 -11.053 7.444 1.00 0.00 C ATOM 53 OG SER A 6 -0.962 -11.115 8.467 1.00 0.00 O ATOM 0 H SER A 6 1.904 -12.109 5.542 1.00 0.00 H new ATOM 0 HA SER A 6 0.591 -13.047 8.006 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.844 -10.422 7.766 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.412 -10.589 6.555 1.00 0.00 H new ATOM 0 HG SER A 6 -1.278 -10.210 8.673 1.00 0.00 H new ATOM 59 N GLY A 7 -1.012 -14.239 6.567 1.00 0.00 N ATOM 60 CA GLY A 7 -1.940 -14.971 5.725 1.00 0.00 C ATOM 61 C GLY A 7 -3.276 -14.268 5.588 1.00 0.00 C ATOM 62 O GLY A 7 -3.339 -13.116 5.156 1.00 0.00 O ATOM 0 H GLY A 7 -0.866 -14.640 7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.501 -15.106 4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.097 -15.966 6.142 1.00 0.00 H new ATOM 66 N THR A 8 -4.349 -14.962 5.954 1.00 0.00 N ATOM 67 CA THR A 8 -5.690 -14.399 5.866 1.00 0.00 C ATOM 68 C THR A 8 -5.682 -12.908 6.184 1.00 0.00 C ATOM 69 O THR A 8 -5.076 -12.475 7.163 1.00 0.00 O ATOM 70 CB THR A 8 -6.663 -15.111 6.825 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.565 -16.530 6.657 1.00 0.00 O ATOM 72 CG2 THR A 8 -8.095 -14.663 6.575 1.00 0.00 C ATOM 0 H THR A 8 -4.315 -15.916 6.314 1.00 0.00 H new ATOM 0 HA THR A 8 -6.028 -14.548 4.841 1.00 0.00 H new ATOM 0 HB THR A 8 -6.390 -14.847 7.847 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.185 -16.976 7.271 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.763 -15.179 7.264 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.172 -13.587 6.732 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.377 -14.901 5.549 1.00 0.00 H new ATOM 80 N GLY A 9 -6.361 -12.125 5.350 1.00 0.00 N ATOM 81 CA GLY A 9 -6.419 -10.691 5.560 1.00 0.00 C ATOM 82 C GLY A 9 -6.437 -9.914 4.258 1.00 0.00 C ATOM 83 O GLY A 9 -5.443 -9.881 3.535 1.00 0.00 O ATOM 0 H GLY A 9 -6.872 -12.459 4.533 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.311 -10.447 6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.560 -10.379 6.154 1.00 0.00 H new ATOM 87 N GLU A 10 -7.572 -9.290 3.959 1.00 0.00 N ATOM 88 CA GLU A 10 -7.716 -8.513 2.734 1.00 0.00 C ATOM 89 C GLU A 10 -8.038 -7.055 3.049 1.00 0.00 C ATOM 90 O GLU A 10 -8.528 -6.737 4.133 1.00 0.00 O ATOM 91 CB GLU A 10 -8.814 -9.109 1.851 1.00 0.00 C ATOM 92 CG GLU A 10 -8.576 -10.565 1.485 1.00 0.00 C ATOM 93 CD GLU A 10 -9.832 -11.253 0.986 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.939 -10.820 1.370 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.707 -12.226 0.213 1.00 0.00 O ATOM 0 H GLU A 10 -8.405 -9.307 4.548 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.768 -8.551 2.198 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.770 -9.024 2.367 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.893 -8.521 0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.805 -10.621 0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.196 -11.098 2.357 1.00 0.00 H new ATOM 102 N ARG A 11 -7.759 -6.174 2.095 1.00 0.00 N ATOM 103 CA ARG A 11 -8.016 -4.749 2.270 1.00 0.00 C ATOM 104 C ARG A 11 -8.226 -4.065 0.923 1.00 0.00 C ATOM 105 O ARG A 11 -7.705 -4.493 -0.107 1.00 0.00 O ATOM 106 CB ARG A 11 -6.856 -4.087 3.016 1.00 0.00 C ATOM 107 CG ARG A 11 -6.626 -4.651 4.409 1.00 0.00 C ATOM 108 CD ARG A 11 -7.767 -4.294 5.349 1.00 0.00 C ATOM 109 NE ARG A 11 -7.677 -5.015 6.616 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.850 -4.675 7.598 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.045 -3.631 7.459 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.826 -5.380 8.721 1.00 0.00 N ATOM 0 H ARG A 11 -7.355 -6.421 1.192 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.927 -4.639 2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.944 -4.205 2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.049 -3.017 3.094 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.525 -5.735 4.352 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.689 -4.264 4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.757 -3.221 5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.718 -4.523 4.868 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.283 -5.824 6.754 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.060 -3.087 6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.411 -3.372 8.215 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.443 -6.185 8.831 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.190 -5.118 9.474 1.00 0.00 H new ATOM 126 N PRO A 12 -9.009 -2.975 0.928 1.00 0.00 N ATOM 127 CA PRO A 12 -9.306 -2.208 -0.285 1.00 0.00 C ATOM 128 C PRO A 12 -8.088 -1.451 -0.805 1.00 0.00 C ATOM 129 O PRO A 12 -7.900 -1.315 -2.014 1.00 0.00 O ATOM 130 CB PRO A 12 -10.389 -1.228 0.171 1.00 0.00 C ATOM 131 CG PRO A 12 -10.171 -1.077 1.637 1.00 0.00 C ATOM 132 CD PRO A 12 -9.663 -2.408 2.119 1.00 0.00 C ATOM 0 HA PRO A 12 -9.614 -2.852 -1.109 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.299 -0.271 -0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.386 -1.612 -0.043 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.451 -0.286 1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.097 -0.806 2.144 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.963 -2.295 2.947 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.475 -3.044 2.473 1.00 0.00 H new ATOM 140 N TYR A 13 -7.264 -0.962 0.115 1.00 0.00 N ATOM 141 CA TYR A 13 -6.065 -0.217 -0.251 1.00 0.00 C ATOM 142 C TYR A 13 -4.806 -0.998 0.114 1.00 0.00 C ATOM 143 O TYR A 13 -4.736 -1.624 1.172 1.00 0.00 O ATOM 144 CB TYR A 13 -6.054 1.145 0.444 1.00 0.00 C ATOM 145 CG TYR A 13 -7.406 1.821 0.474 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.876 2.528 -0.626 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.214 1.754 1.603 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.111 3.147 -0.603 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.450 2.369 1.635 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.894 3.064 0.530 1.00 0.00 C ATOM 151 OH TYR A 13 -11.125 3.680 0.558 1.00 0.00 O ATOM 0 H TYR A 13 -7.404 -1.068 1.120 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.077 -0.066 -1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.698 1.019 1.466 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.343 1.797 -0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.265 2.595 -1.514 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.869 1.211 2.471 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.461 3.693 -1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.065 2.306 2.520 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.549 3.525 1.428 1.00 0.00 H new ATOM 161 N ILE A 14 -3.814 -0.954 -0.768 1.00 0.00 N ATOM 162 CA ILE A 14 -2.557 -1.655 -0.539 1.00 0.00 C ATOM 163 C ILE A 14 -1.380 -0.874 -1.114 1.00 0.00 C ATOM 164 O ILE A 14 -1.443 -0.371 -2.236 1.00 0.00 O ATOM 165 CB ILE A 14 -2.577 -3.064 -1.160 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.584 -3.953 -0.428 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.187 -3.681 -1.116 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.008 -3.770 -0.902 1.00 0.00 C ATOM 0 H ILE A 14 -3.856 -0.440 -1.648 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.438 -1.745 0.541 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.884 -2.982 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.297 -4.996 -0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.535 -3.740 0.640 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.217 -4.677 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.493 -3.055 -1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.854 -3.754 -0.081 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.667 -4.432 -0.339 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.313 -2.735 -0.746 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.072 -4.011 -1.963 1.00 0.00 H new ATOM 180 N CYS A 15 -0.305 -0.779 -0.339 1.00 0.00 N ATOM 181 CA CYS A 15 0.889 -0.062 -0.770 1.00 0.00 C ATOM 182 C CYS A 15 1.592 -0.807 -1.901 1.00 0.00 C ATOM 183 O CYS A 15 2.076 -1.924 -1.718 1.00 0.00 O ATOM 184 CB CYS A 15 1.849 0.126 0.406 1.00 0.00 C ATOM 185 SG CYS A 15 3.326 1.116 0.009 1.00 0.00 S ATOM 0 H CYS A 15 -0.236 -1.190 0.592 1.00 0.00 H new ATOM 0 HA CYS A 15 0.582 0.916 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.313 0.605 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.167 -0.854 0.762 1.00 0.00 H new ATOM 190 N THR A 16 1.644 -0.180 -3.072 1.00 0.00 N ATOM 191 CA THR A 16 2.287 -0.782 -4.234 1.00 0.00 C ATOM 192 C THR A 16 3.782 -0.487 -4.249 1.00 0.00 C ATOM 193 O THR A 16 4.381 -0.317 -5.312 1.00 0.00 O ATOM 194 CB THR A 16 1.662 -0.275 -5.547 1.00 0.00 C ATOM 195 OG1 THR A 16 2.218 -0.984 -6.660 1.00 0.00 O ATOM 196 CG2 THR A 16 1.900 1.217 -5.720 1.00 0.00 C ATOM 0 H THR A 16 1.248 0.745 -3.241 1.00 0.00 H new ATOM 0 HA THR A 16 2.133 -1.858 -4.159 1.00 0.00 H new ATOM 0 HB THR A 16 0.587 -0.452 -5.504 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.196 -0.933 -6.625 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.449 1.551 -6.654 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.450 1.756 -4.887 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.972 1.414 -5.743 1.00 0.00 H new ATOM 204 N VAL A 17 4.382 -0.428 -3.064 1.00 0.00 N ATOM 205 CA VAL A 17 5.809 -0.156 -2.942 1.00 0.00 C ATOM 206 C VAL A 17 6.492 -1.190 -2.054 1.00 0.00 C ATOM 207 O VAL A 17 7.511 -1.771 -2.429 1.00 0.00 O ATOM 208 CB VAL A 17 6.065 1.249 -2.365 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.554 1.482 -2.165 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.467 2.314 -3.272 1.00 0.00 C ATOM 0 H VAL A 17 3.901 -0.565 -2.175 1.00 0.00 H new ATOM 0 HA VAL A 17 6.228 -0.210 -3.947 1.00 0.00 H new ATOM 0 HB VAL A 17 5.578 1.317 -1.392 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.715 2.480 -1.757 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.949 0.739 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.068 1.395 -3.122 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.657 3.301 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.923 2.249 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.392 2.157 -3.358 1.00 0.00 H new ATOM 220 N CYS A 18 5.923 -1.416 -0.874 1.00 0.00 N ATOM 221 CA CYS A 18 6.476 -2.381 0.069 1.00 0.00 C ATOM 222 C CYS A 18 5.633 -3.652 0.103 1.00 0.00 C ATOM 223 O CYS A 18 6.162 -4.757 0.222 1.00 0.00 O ATOM 224 CB CYS A 18 6.554 -1.769 1.469 1.00 0.00 C ATOM 225 SG CYS A 18 4.936 -1.318 2.174 1.00 0.00 S ATOM 0 H CYS A 18 5.079 -0.944 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 18 7.481 -2.642 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.045 -2.477 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.182 -0.879 1.431 1.00 0.00 H new ATOM 230 N GLY A 19 4.318 -3.487 -0.002 1.00 0.00 N ATOM 231 CA GLY A 19 3.423 -4.630 0.019 1.00 0.00 C ATOM 232 C GLY A 19 2.615 -4.709 1.299 1.00 0.00 C ATOM 233 O GLY A 19 2.320 -5.799 1.789 1.00 0.00 O ATOM 0 H GLY A 19 3.856 -2.583 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.745 -4.572 -0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.004 -5.545 -0.098 1.00 0.00 H new ATOM 237 N LYS A 20 2.256 -3.551 1.843 1.00 0.00 N ATOM 238 CA LYS A 20 1.477 -3.493 3.074 1.00 0.00 C ATOM 239 C LYS A 20 0.009 -3.201 2.776 1.00 0.00 C ATOM 240 O LYS A 20 -0.315 -2.561 1.777 1.00 0.00 O ATOM 241 CB LYS A 20 2.041 -2.421 4.009 1.00 0.00 C ATOM 242 CG LYS A 20 1.708 -2.653 5.472 1.00 0.00 C ATOM 243 CD LYS A 20 2.685 -1.934 6.387 1.00 0.00 C ATOM 244 CE LYS A 20 2.210 -0.528 6.716 1.00 0.00 C ATOM 245 NZ LYS A 20 2.685 -0.080 8.054 1.00 0.00 N ATOM 0 H LYS A 20 2.492 -2.640 1.450 1.00 0.00 H new ATOM 0 HA LYS A 20 1.544 -4.465 3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.124 -2.383 3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.654 -1.448 3.707 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.695 -2.306 5.675 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.727 -3.722 5.685 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.807 -2.503 7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.664 -1.886 5.910 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.568 0.164 5.953 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.121 -0.497 6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.340 0.883 8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.323 -0.725 8.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.725 -0.085 8.073 1.00 0.00 H new ATOM 259 N ALA A 21 -0.873 -3.674 3.650 1.00 0.00 N ATOM 260 CA ALA A 21 -2.305 -3.461 3.482 1.00 0.00 C ATOM 261 C ALA A 21 -2.822 -2.412 4.460 1.00 0.00 C ATOM 262 O ALA A 21 -2.303 -2.273 5.568 1.00 0.00 O ATOM 263 CB ALA A 21 -3.058 -4.771 3.662 1.00 0.00 C ATOM 0 H ALA A 21 -0.621 -4.207 4.482 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.477 -3.092 2.471 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.126 -4.597 3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.716 -5.492 2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.872 -5.163 4.662 1.00 0.00 H new ATOM 269 N PHE A 22 -3.847 -1.676 4.044 1.00 0.00 N ATOM 270 CA PHE A 22 -4.433 -0.637 4.883 1.00 0.00 C ATOM 271 C PHE A 22 -5.952 -0.614 4.738 1.00 0.00 C ATOM 272 O PHE A 22 -6.485 -0.742 3.635 1.00 0.00 O ATOM 273 CB PHE A 22 -3.854 0.731 4.519 1.00 0.00 C ATOM 274 CG PHE A 22 -2.353 0.758 4.489 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.655 0.127 3.471 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.638 1.413 5.479 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.274 0.150 3.442 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.257 1.439 5.455 1.00 0.00 C ATOM 279 CZ PHE A 22 0.426 0.807 4.435 1.00 0.00 C ATOM 0 H PHE A 22 -4.289 -1.780 3.131 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.187 -0.862 5.921 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.234 1.029 3.542 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.208 1.470 5.238 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.197 -0.388 2.692 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.167 1.909 6.279 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.258 -0.345 2.643 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.288 1.953 6.233 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.506 0.826 4.414 1.00 0.00 H new ATOM 289 N THR A 23 -6.646 -0.451 5.861 1.00 0.00 N ATOM 290 CA THR A 23 -8.102 -0.412 5.861 1.00 0.00 C ATOM 291 C THR A 23 -8.620 0.827 5.141 1.00 0.00 C ATOM 292 O THR A 23 -9.433 0.729 4.222 1.00 0.00 O ATOM 293 CB THR A 23 -8.665 -0.432 7.294 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.198 0.711 8.019 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.252 -1.703 8.021 1.00 0.00 C ATOM 0 H THR A 23 -6.222 -0.344 6.782 1.00 0.00 H new ATOM 0 HA THR A 23 -8.441 -1.303 5.333 1.00 0.00 H new ATOM 0 HB THR A 23 -9.753 -0.405 7.234 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.562 0.692 8.929 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.662 -1.694 9.031 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.634 -2.571 7.482 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.164 -1.756 8.071 1.00 0.00 H new ATOM 303 N ASP A 24 -8.143 1.993 5.563 1.00 0.00 N ATOM 304 CA ASP A 24 -8.556 3.253 4.956 1.00 0.00 C ATOM 305 C ASP A 24 -7.523 3.733 3.942 1.00 0.00 C ATOM 306 O ASP A 24 -6.349 3.370 4.018 1.00 0.00 O ATOM 307 CB ASP A 24 -8.764 4.319 6.034 1.00 0.00 C ATOM 308 CG ASP A 24 -9.271 5.628 5.463 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.465 5.695 5.102 1.00 0.00 O ATOM 310 OD2 ASP A 24 -8.475 6.586 5.378 1.00 0.00 O ATOM 0 H ASP A 24 -7.470 2.092 6.323 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.499 3.085 4.435 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.474 3.950 6.774 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.823 4.494 6.555 1.00 0.00 H new ATOM 315 N ARG A 25 -7.968 4.549 2.992 1.00 0.00 N ATOM 316 CA ARG A 25 -7.082 5.076 1.961 1.00 0.00 C ATOM 317 C ARG A 25 -6.041 6.013 2.566 1.00 0.00 C ATOM 318 O ARG A 25 -4.854 5.925 2.250 1.00 0.00 O ATOM 319 CB ARG A 25 -7.891 5.816 0.894 1.00 0.00 C ATOM 320 CG ARG A 25 -7.080 6.184 -0.339 1.00 0.00 C ATOM 321 CD ARG A 25 -7.863 7.097 -1.268 1.00 0.00 C ATOM 322 NE ARG A 25 -9.158 6.528 -1.632 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.910 6.988 -2.627 1.00 0.00 C ATOM 324 NH1 ARG A 25 -9.497 8.017 -3.353 1.00 0.00 N ATOM 325 NH2 ARG A 25 -11.076 6.417 -2.897 1.00 0.00 N ATOM 0 H ARG A 25 -8.937 4.859 2.915 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.564 4.236 1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.733 5.194 0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.306 6.725 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.157 6.678 -0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.796 5.277 -0.873 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.014 8.062 -0.785 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.281 7.280 -2.171 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.504 5.734 -1.093 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.600 8.458 -3.149 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.076 8.368 -4.116 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.397 5.624 -2.341 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.652 6.771 -3.661 1.00 0.00 H new ATOM 339 N SER A 26 -6.493 6.910 3.436 1.00 0.00 N ATOM 340 CA SER A 26 -5.601 7.866 4.082 1.00 0.00 C ATOM 341 C SER A 26 -4.411 7.155 4.717 1.00 0.00 C ATOM 342 O SER A 26 -3.258 7.479 4.436 1.00 0.00 O ATOM 343 CB SER A 26 -6.359 8.665 5.144 1.00 0.00 C ATOM 344 OG SER A 26 -5.560 9.717 5.657 1.00 0.00 O ATOM 0 H SER A 26 -7.472 6.995 3.710 1.00 0.00 H new ATOM 0 HA SER A 26 -5.228 8.550 3.320 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.272 9.075 4.712 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.659 8.003 5.956 1.00 0.00 H new ATOM 0 HG SER A 26 -6.067 10.214 6.332 1.00 0.00 H new ATOM 350 N ASN A 27 -4.699 6.183 5.576 1.00 0.00 N ATOM 351 CA ASN A 27 -3.653 5.425 6.253 1.00 0.00 C ATOM 352 C ASN A 27 -2.575 4.986 5.267 1.00 0.00 C ATOM 353 O ASN A 27 -1.400 4.878 5.622 1.00 0.00 O ATOM 354 CB ASN A 27 -4.251 4.201 6.950 1.00 0.00 C ATOM 355 CG ASN A 27 -5.244 4.579 8.032 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.044 5.500 7.862 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.196 3.869 9.153 1.00 0.00 N ATOM 0 H ASN A 27 -5.649 5.901 5.820 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.195 6.073 7.000 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.746 3.571 6.211 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.448 3.608 7.388 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.839 4.078 9.917 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.516 3.115 9.250 1.00 0.00 H new ATOM 364 N LEU A 28 -2.981 4.736 4.027 1.00 0.00 N ATOM 365 CA LEU A 28 -2.050 4.310 2.988 1.00 0.00 C ATOM 366 C LEU A 28 -1.237 5.491 2.468 1.00 0.00 C ATOM 367 O LEU A 28 -0.023 5.390 2.287 1.00 0.00 O ATOM 368 CB LEU A 28 -2.809 3.651 1.835 1.00 0.00 C ATOM 369 CG LEU A 28 -1.956 3.158 0.665 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.915 2.160 1.146 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.835 2.539 -0.412 1.00 0.00 C ATOM 0 H LEU A 28 -3.949 4.821 3.717 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.364 3.585 3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.369 2.805 2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.538 4.365 1.452 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.436 4.013 0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.318 1.821 0.300 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.266 2.637 1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.414 1.306 1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.211 2.194 -1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.383 1.695 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.541 3.284 -0.778 1.00 0.00 H new ATOM 383 N ILE A 29 -1.914 6.610 2.231 1.00 0.00 N ATOM 384 CA ILE A 29 -1.254 7.811 1.734 1.00 0.00 C ATOM 385 C ILE A 29 -0.252 8.348 2.751 1.00 0.00 C ATOM 386 O ILE A 29 0.806 8.860 2.386 1.00 0.00 O ATOM 387 CB ILE A 29 -2.273 8.916 1.401 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.295 8.408 0.382 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.559 10.152 0.873 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.559 9.237 0.330 1.00 0.00 C ATOM 0 H ILE A 29 -2.919 6.710 2.375 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.727 7.528 0.823 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.803 9.188 2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.836 8.397 -0.607 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.556 7.378 0.623 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.292 10.925 0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.867 10.523 1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.006 9.895 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.238 8.819 -0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.041 9.227 1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.310 10.263 0.058 1.00 0.00 H new ATOM 402 N LYS A 30 -0.593 8.226 4.030 1.00 0.00 N ATOM 403 CA LYS A 30 0.277 8.695 5.102 1.00 0.00 C ATOM 404 C LYS A 30 1.463 7.755 5.292 1.00 0.00 C ATOM 405 O LYS A 30 2.507 8.153 5.809 1.00 0.00 O ATOM 406 CB LYS A 30 -0.509 8.813 6.410 1.00 0.00 C ATOM 407 CG LYS A 30 -0.802 7.474 7.066 1.00 0.00 C ATOM 408 CD LYS A 30 -1.431 7.651 8.437 1.00 0.00 C ATOM 409 CE LYS A 30 -2.806 8.296 8.341 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.730 9.780 8.438 1.00 0.00 N ATOM 0 H LYS A 30 -1.466 7.806 4.349 1.00 0.00 H new ATOM 0 HA LYS A 30 0.657 9.678 4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.053 9.435 7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.451 9.326 6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.471 6.895 6.430 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.122 6.904 7.160 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.516 6.681 8.927 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.782 8.267 9.060 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.273 8.017 7.396 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.444 7.912 9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.296 10.104 9.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.740 10.069 8.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.101 10.204 7.564 1.00 0.00 H new ATOM 424 N HIS A 31 1.295 6.506 4.869 1.00 0.00 N ATOM 425 CA HIS A 31 2.354 5.509 4.991 1.00 0.00 C ATOM 426 C HIS A 31 3.311 5.585 3.805 1.00 0.00 C ATOM 427 O HIS A 31 4.529 5.594 3.980 1.00 0.00 O ATOM 428 CB HIS A 31 1.753 4.107 5.088 1.00 0.00 C ATOM 429 CG HIS A 31 2.701 3.020 4.681 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.526 2.368 5.573 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.950 2.471 3.469 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.243 1.466 4.927 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.912 1.508 3.649 1.00 0.00 N ATOM 0 H HIS A 31 0.437 6.160 4.439 1.00 0.00 H new ATOM 0 HA HIS A 31 2.915 5.720 5.901 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.428 3.930 6.113 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.864 4.057 4.459 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.575 2.553 6.575 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.480 2.740 2.535 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.975 0.806 5.369 1.00 0.00 H new ATOM 441 N GLN A 32 2.750 5.639 2.602 1.00 0.00 N ATOM 442 CA GLN A 32 3.555 5.713 1.388 1.00 0.00 C ATOM 443 C GLN A 32 4.638 6.778 1.516 1.00 0.00 C ATOM 444 O GLN A 32 5.631 6.761 0.788 1.00 0.00 O ATOM 445 CB GLN A 32 2.667 6.015 0.179 1.00 0.00 C ATOM 446 CG GLN A 32 1.776 4.852 -0.227 1.00 0.00 C ATOM 447 CD GLN A 32 2.445 3.924 -1.221 1.00 0.00 C ATOM 448 OE1 GLN A 32 3.648 4.021 -1.466 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.668 3.016 -1.800 1.00 0.00 N ATOM 0 H GLN A 32 1.743 5.633 2.441 1.00 0.00 H new ATOM 0 HA GLN A 32 4.037 4.746 1.244 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.042 6.879 0.404 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.299 6.290 -0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.497 4.286 0.662 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.854 5.240 -0.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.676 2.971 -1.568 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.063 2.364 -2.477 1.00 0.00 H new ATOM 458 N LYS A 33 4.442 7.706 2.447 1.00 0.00 N ATOM 459 CA LYS A 33 5.402 8.779 2.673 1.00 0.00 C ATOM 460 C LYS A 33 6.787 8.216 2.976 1.00 0.00 C ATOM 461 O LYS A 33 7.798 8.761 2.534 1.00 0.00 O ATOM 462 CB LYS A 33 4.938 9.671 3.828 1.00 0.00 C ATOM 463 CG LYS A 33 3.802 10.607 3.455 1.00 0.00 C ATOM 464 CD LYS A 33 3.648 11.728 4.469 1.00 0.00 C ATOM 465 CE LYS A 33 2.605 12.742 4.024 1.00 0.00 C ATOM 466 NZ LYS A 33 1.227 12.324 4.406 1.00 0.00 N ATOM 0 H LYS A 33 3.626 7.736 3.058 1.00 0.00 H new ATOM 0 HA LYS A 33 5.463 9.375 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.620 9.040 4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.783 10.262 4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.988 11.031 2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.871 10.043 3.390 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.362 11.310 5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.607 12.228 4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.827 13.711 4.470 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.660 12.869 2.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.582 13.135 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.909 11.560 3.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.227 11.984 5.389 1.00 0.00 H new ATOM 480 N ILE A 34 6.824 7.123 3.731 1.00 0.00 N ATOM 481 CA ILE A 34 8.085 6.486 4.089 1.00 0.00 C ATOM 482 C ILE A 34 8.915 6.174 2.849 1.00 0.00 C ATOM 483 O ILE A 34 10.143 6.099 2.914 1.00 0.00 O ATOM 484 CB ILE A 34 7.853 5.184 4.879 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.300 4.095 3.958 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.905 5.432 6.043 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.103 2.763 4.647 1.00 0.00 C ATOM 0 H ILE A 34 5.996 6.661 4.106 1.00 0.00 H new ATOM 0 HA ILE A 34 8.628 7.192 4.718 1.00 0.00 H new ATOM 0 HB ILE A 34 8.808 4.845 5.280 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.346 4.427 3.548 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.980 3.962 3.116 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.751 4.503 6.591 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.335 6.180 6.710 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.949 5.792 5.663 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.709 2.039 3.934 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.059 2.408 5.033 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.400 2.880 5.471 1.00 0.00 H new ATOM 499 N HIS A 35 8.238 5.994 1.720 1.00 0.00 N ATOM 500 CA HIS A 35 8.914 5.693 0.463 1.00 0.00 C ATOM 501 C HIS A 35 9.223 6.973 -0.308 1.00 0.00 C ATOM 502 O HIS A 35 10.123 7.002 -1.149 1.00 0.00 O ATOM 503 CB HIS A 35 8.053 4.763 -0.393 1.00 0.00 C ATOM 504 CG HIS A 35 7.534 3.572 0.352 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.357 2.650 0.963 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.267 3.157 0.585 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.619 1.717 1.537 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.347 2.002 1.323 1.00 0.00 N ATOM 0 H HIS A 35 7.222 6.051 1.649 1.00 0.00 H new ATOM 0 HA HIS A 35 9.855 5.194 0.695 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.210 5.327 -0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.640 4.421 -1.245 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.376 2.683 0.971 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.362 3.644 0.252 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.992 0.866 2.088 1.00 0.00 H new ATOM 516 N THR A 36 8.471 8.030 -0.018 1.00 0.00 N ATOM 517 CA THR A 36 8.663 9.311 -0.684 1.00 0.00 C ATOM 518 C THR A 36 9.025 10.403 0.316 1.00 0.00 C ATOM 519 O THR A 36 8.204 11.261 0.637 1.00 0.00 O ATOM 520 CB THR A 36 7.401 9.737 -1.458 1.00 0.00 C ATOM 521 OG1 THR A 36 7.564 11.064 -1.970 1.00 0.00 O ATOM 522 CG2 THR A 36 6.173 9.682 -0.561 1.00 0.00 C ATOM 0 H THR A 36 7.722 8.023 0.675 1.00 0.00 H new ATOM 0 HA THR A 36 9.485 9.180 -1.388 1.00 0.00 H new ATOM 0 HB THR A 36 7.259 9.044 -2.287 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.521 11.707 -1.232 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.294 9.987 -1.129 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.034 8.664 -0.196 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.310 10.355 0.285 1.00 0.00 H new ATOM 530 N GLY A 37 10.260 10.365 0.806 1.00 0.00 N ATOM 531 CA GLY A 37 10.709 11.357 1.765 1.00 0.00 C ATOM 532 C GLY A 37 12.179 11.212 2.105 1.00 0.00 C ATOM 533 O GLY A 37 13.020 11.934 1.570 1.00 0.00 O ATOM 0 H GLY A 37 10.958 9.665 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.529 12.354 1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.118 11.270 2.677 1.00 0.00 H new ATOM 537 N GLU A 38 12.489 10.278 2.998 1.00 0.00 N ATOM 538 CA GLU A 38 13.868 10.043 3.409 1.00 0.00 C ATOM 539 C GLU A 38 14.735 9.656 2.214 1.00 0.00 C ATOM 540 O GLU A 38 15.728 10.317 1.912 1.00 0.00 O ATOM 541 CB GLU A 38 13.927 8.944 4.472 1.00 0.00 C ATOM 542 CG GLU A 38 13.223 9.313 5.768 1.00 0.00 C ATOM 543 CD GLU A 38 13.515 8.335 6.889 1.00 0.00 C ATOM 544 OE1 GLU A 38 14.656 8.337 7.396 1.00 0.00 O ATOM 545 OE2 GLU A 38 12.602 7.568 7.260 1.00 0.00 O ATOM 0 H GLU A 38 11.805 9.672 3.450 1.00 0.00 H new ATOM 0 HA GLU A 38 14.256 10.970 3.832 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.477 8.036 4.070 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.970 8.714 4.688 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.532 10.313 6.073 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.148 9.351 5.595 1.00 0.00 H new ATOM 552 N LYS A 39 14.351 8.579 1.537 1.00 0.00 N ATOM 553 CA LYS A 39 15.090 8.102 0.374 1.00 0.00 C ATOM 554 C LYS A 39 14.845 9.002 -0.833 1.00 0.00 C ATOM 555 O LYS A 39 13.764 9.566 -1.008 1.00 0.00 O ATOM 556 CB LYS A 39 14.686 6.664 0.042 1.00 0.00 C ATOM 557 CG LYS A 39 13.280 6.541 -0.520 1.00 0.00 C ATOM 558 CD LYS A 39 12.718 5.144 -0.316 1.00 0.00 C ATOM 559 CE LYS A 39 13.226 4.179 -1.377 1.00 0.00 C ATOM 560 NZ LYS A 39 14.554 3.609 -1.019 1.00 0.00 N ATOM 0 H LYS A 39 13.532 8.020 1.774 1.00 0.00 H new ATOM 0 HA LYS A 39 16.153 8.128 0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.393 6.254 -0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.762 6.057 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.629 7.270 -0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.290 6.778 -1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.997 4.779 0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.629 5.180 -0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.507 3.370 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.299 4.697 -2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.636 2.649 -1.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.307 4.209 -1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.648 3.570 0.016 1.00 0.00 H new ATOM 574 N PRO A 40 15.869 9.138 -1.688 1.00 0.00 N ATOM 575 CA PRO A 40 15.787 9.967 -2.895 1.00 0.00 C ATOM 576 C PRO A 40 14.861 9.368 -3.948 1.00 0.00 C ATOM 577 O PRO A 40 15.111 8.277 -4.461 1.00 0.00 O ATOM 578 CB PRO A 40 17.230 9.993 -3.406 1.00 0.00 C ATOM 579 CG PRO A 40 17.843 8.744 -2.872 1.00 0.00 C ATOM 580 CD PRO A 40 17.185 8.495 -1.543 1.00 0.00 C ATOM 0 HA PRO A 40 15.377 10.954 -2.684 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.264 10.016 -4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.760 10.877 -3.051 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.679 7.908 -3.551 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.921 8.856 -2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.091 7.429 -1.335 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.757 8.930 -0.724 1.00 0.00 H new ATOM 588 N SER A 41 13.789 10.088 -4.265 1.00 0.00 N ATOM 589 CA SER A 41 12.823 9.625 -5.255 1.00 0.00 C ATOM 590 C SER A 41 13.525 9.200 -6.541 1.00 0.00 C ATOM 591 O SER A 41 13.325 8.090 -7.033 1.00 0.00 O ATOM 592 CB SER A 41 11.804 10.726 -5.556 1.00 0.00 C ATOM 593 OG SER A 41 12.422 11.835 -6.186 1.00 0.00 O ATOM 0 H SER A 41 13.568 10.994 -3.851 1.00 0.00 H new ATOM 0 HA SER A 41 12.303 8.760 -4.843 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.017 10.331 -6.198 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.328 11.049 -4.630 1.00 0.00 H new ATOM 0 HG SER A 41 11.749 12.524 -6.369 1.00 0.00 H new ATOM 599 N GLY A 42 14.349 10.093 -7.082 1.00 0.00 N ATOM 600 CA GLY A 42 15.068 9.793 -8.306 1.00 0.00 C ATOM 601 C GLY A 42 14.146 9.658 -9.502 1.00 0.00 C ATOM 602 O GLY A 42 13.023 10.163 -9.507 1.00 0.00 O ATOM 0 H GLY A 42 14.531 11.019 -6.694 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.795 10.582 -8.499 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.628 8.867 -8.177 1.00 0.00 H new ATOM 606 N PRO A 43 14.622 8.963 -10.545 1.00 0.00 N ATOM 607 CA PRO A 43 13.849 8.748 -11.772 1.00 0.00 C ATOM 608 C PRO A 43 12.670 7.805 -11.556 1.00 0.00 C ATOM 609 O PRO A 43 11.946 7.476 -12.496 1.00 0.00 O ATOM 610 CB PRO A 43 14.867 8.121 -12.728 1.00 0.00 C ATOM 611 CG PRO A 43 15.872 7.473 -11.839 1.00 0.00 C ATOM 612 CD PRO A 43 15.951 8.333 -10.608 1.00 0.00 C ATOM 0 HA PRO A 43 13.409 9.673 -12.144 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.395 7.393 -13.388 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.329 8.875 -13.364 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.571 6.456 -11.586 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.842 7.406 -12.331 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.157 7.740 -9.717 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.744 9.076 -10.687 1.00 0.00 H new ATOM 620 N SER A 44 12.483 7.373 -10.313 1.00 0.00 N ATOM 621 CA SER A 44 11.393 6.465 -9.975 1.00 0.00 C ATOM 622 C SER A 44 10.160 6.757 -10.824 1.00 0.00 C ATOM 623 O SER A 44 9.488 7.771 -10.636 1.00 0.00 O ATOM 624 CB SER A 44 11.044 6.584 -8.490 1.00 0.00 C ATOM 625 OG SER A 44 11.969 5.869 -7.690 1.00 0.00 O ATOM 0 H SER A 44 13.072 7.637 -9.523 1.00 0.00 H new ATOM 0 HA SER A 44 11.723 5.447 -10.183 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.040 7.634 -8.197 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.038 6.202 -8.318 1.00 0.00 H new ATOM 0 HG SER A 44 12.657 6.483 -7.358 1.00 0.00 H new ATOM 631 N SER A 45 9.867 5.859 -11.760 1.00 0.00 N ATOM 632 CA SER A 45 8.717 6.020 -12.642 1.00 0.00 C ATOM 633 C SER A 45 7.538 6.632 -11.890 1.00 0.00 C ATOM 634 O SER A 45 7.297 6.313 -10.727 1.00 0.00 O ATOM 635 CB SER A 45 8.312 4.671 -13.238 1.00 0.00 C ATOM 636 OG SER A 45 9.363 4.119 -14.012 1.00 0.00 O ATOM 0 H SER A 45 10.411 5.012 -11.927 1.00 0.00 H new ATOM 0 HA SER A 45 9.001 6.695 -13.450 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.045 3.981 -12.437 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.425 4.796 -13.860 1.00 0.00 H new ATOM 0 HG SER A 45 9.080 3.256 -14.380 1.00 0.00 H new ATOM 642 N GLY A 46 6.807 7.513 -12.566 1.00 0.00 N ATOM 643 CA GLY A 46 5.663 8.156 -11.947 1.00 0.00 C ATOM 644 C GLY A 46 5.316 9.478 -12.603 1.00 0.00 C ATOM 645 O GLY A 46 4.801 9.475 -13.721 1.00 0.00 O ATOM 0 H GLY A 46 6.986 7.793 -13.530 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.802 7.490 -12.002 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.871 8.322 -10.890 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.676 0.937 1.859 1.00 0.00 ZN