USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 33 THR OG1 : rot 71:sc= 1.22 USER MOD Set 1.2: A 34 SER OG : rot 180:sc= 1.05 USER MOD Single : A 1 VAL N :NH3+ -122:sc= -0.157 (180deg=-0.562) USER MOD Single : A 5 TYR OH : rot -42:sc= 1.31 USER MOD Single : A 8 GLN : amide:sc=0.000348 X(o=0.00035,f=0) USER MOD Single : A 11 ASN : amide:sc= 1.02 K(o=1,f=-6.6!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00896 USER MOD Single : A 21 SER OG : rot 180:sc= 0.105 USER MOD Single : A 25 THR OG1 : rot 64:sc= 1.35 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -123:sc= -0.126 (180deg=-0.775) USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.0194 F(o=-0.54,f=-0.019) USER MOD Single : A 40 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0189) USER MOD Single : A 43 HIS : no HD1:sc= -0.0165 X(o=-0.016,f=-0.36) USER MOD Single : A 50 ASN : amide:sc= 1.16 K(o=1.2,f=-4.4!) USER MOD Single : A 55 ASN : amide:sc= -0.448 K(o=-0.45,f=-2.4) USER MOD Single : A 64 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00427) USER MOD Single : A 66 HIS : no HD1:sc= -0.638 K(o=-0.64,f=-1.4) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.102 12.830 5.722 1.00 0.00 N ATOM 2 CA VAL A 1 5.843 11.581 4.959 1.00 0.00 C ATOM 3 C VAL A 1 4.909 10.693 5.742 1.00 0.00 C ATOM 4 O VAL A 1 4.626 10.949 6.914 1.00 0.00 O ATOM 5 CB VAL A 1 7.153 10.852 4.614 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.047 11.778 3.756 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.900 10.345 5.869 1.00 0.00 C ATOM 0 H1 VAL A 1 5.820 13.651 5.150 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.552 12.818 6.605 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.115 12.896 5.946 1.00 0.00 H new ATOM 0 HA VAL A 1 5.368 11.841 4.013 1.00 0.00 H new ATOM 0 HB VAL A 1 6.902 9.961 4.038 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.976 11.262 3.511 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.523 12.039 2.836 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.273 12.686 4.315 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.817 9.839 5.567 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.147 11.190 6.512 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.264 9.648 6.415 1.00 0.00 H new ATOM 19 N ARG A 2 4.407 9.613 5.105 1.00 0.00 N ATOM 20 CA ARG A 2 3.616 8.604 5.766 1.00 0.00 C ATOM 21 C ARG A 2 4.497 7.398 5.888 1.00 0.00 C ATOM 22 O ARG A 2 5.451 7.236 5.121 1.00 0.00 O ATOM 23 CB ARG A 2 2.348 8.161 4.980 1.00 0.00 C ATOM 24 CG ARG A 2 1.378 9.310 4.640 1.00 0.00 C ATOM 25 CD ARG A 2 1.328 9.681 3.140 1.00 0.00 C ATOM 26 NE ARG A 2 0.004 9.304 2.519 1.00 0.00 N ATOM 27 CZ ARG A 2 -1.161 9.984 2.751 1.00 0.00 C ATOM 28 NH1 ARG A 2 -1.215 11.052 3.597 1.00 0.00 N ATOM 29 NH2 ARG A 2 -2.299 9.581 2.109 1.00 0.00 N ATOM 0 H ARG A 2 4.552 9.434 4.111 1.00 0.00 H new ATOM 0 HA ARG A 2 3.271 9.022 6.712 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.659 7.678 4.054 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.815 7.412 5.566 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.376 9.032 4.967 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.666 10.193 5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.494 10.752 3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.136 9.174 2.612 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.024 8.499 1.893 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.372 11.365 4.078 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.099 11.538 3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.270 8.786 1.470 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.177 10.075 2.269 1.00 0.00 H new ATOM 43 N ASP A 3 4.144 6.488 6.820 1.00 0.00 N ATOM 44 CA ASP A 3 4.590 5.126 6.788 1.00 0.00 C ATOM 45 C ASP A 3 3.231 4.552 6.981 1.00 0.00 C ATOM 46 O ASP A 3 2.490 5.067 7.822 1.00 0.00 O ATOM 47 CB ASP A 3 5.503 4.674 7.959 1.00 0.00 C ATOM 48 CG ASP A 3 6.726 5.586 8.067 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.528 5.625 7.098 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.881 6.248 9.128 1.00 0.00 O ATOM 0 H ASP A 3 3.537 6.704 7.611 1.00 0.00 H new ATOM 0 HA ASP A 3 5.198 4.865 5.922 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.943 4.695 8.894 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.823 3.644 7.802 1.00 0.00 H new ATOM 55 N GLY A 4 2.801 3.586 6.156 1.00 0.00 N ATOM 56 CA GLY A 4 1.502 3.019 6.350 1.00 0.00 C ATOM 57 C GLY A 4 1.608 1.766 5.583 1.00 0.00 C ATOM 58 O GLY A 4 2.680 1.466 5.057 1.00 0.00 O ATOM 0 H GLY A 4 3.333 3.204 5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.287 2.838 7.403 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.712 3.666 5.970 1.00 0.00 H new ATOM 62 N TYR A 5 0.473 1.067 5.388 1.00 0.00 N ATOM 63 CA TYR A 5 0.374 0.103 4.323 1.00 0.00 C ATOM 64 C TYR A 5 0.022 0.938 3.138 1.00 0.00 C ATOM 65 O TYR A 5 -0.695 1.920 3.292 1.00 0.00 O ATOM 66 CB TYR A 5 -0.746 -0.939 4.508 1.00 0.00 C ATOM 67 CG TYR A 5 -0.304 -2.025 5.432 1.00 0.00 C ATOM 68 CD1 TYR A 5 0.321 -3.166 4.908 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.541 -1.947 6.814 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.684 -4.226 5.741 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.172 -3.004 7.655 1.00 0.00 C ATOM 72 CZ TYR A 5 0.433 -4.150 7.120 1.00 0.00 C ATOM 73 OH TYR A 5 0.755 -5.230 7.969 1.00 0.00 O ATOM 0 H TYR A 5 -0.368 1.164 5.957 1.00 0.00 H new ATOM 0 HA TYR A 5 1.299 -0.469 4.255 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.638 -0.456 4.906 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.018 -1.364 3.542 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.524 -3.225 3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.010 -1.068 7.230 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.157 -5.103 5.325 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.354 -2.936 8.717 1.00 0.00 H new ATOM 0 HH TYR A 5 0.497 -6.072 7.539 1.00 0.00 H new ATOM 83 N ILE A 6 0.544 0.601 1.947 1.00 0.00 N ATOM 84 CA ILE A 6 0.220 1.267 0.716 1.00 0.00 C ATOM 85 C ILE A 6 -0.946 0.514 0.124 1.00 0.00 C ATOM 86 O ILE A 6 -1.036 -0.720 0.234 1.00 0.00 O ATOM 87 CB ILE A 6 1.407 1.440 -0.236 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.046 2.210 -1.533 1.00 0.00 C ATOM 89 CG2 ILE A 6 2.074 0.080 -0.497 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.247 2.499 -2.433 1.00 0.00 C ATOM 0 H ILE A 6 1.214 -0.159 1.832 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.058 2.303 0.908 1.00 0.00 H new ATOM 0 HB ILE A 6 2.140 2.080 0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.313 1.632 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.570 3.153 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.917 0.212 -1.175 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.428 -0.338 0.445 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.350 -0.600 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.916 3.040 -3.320 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.972 3.104 -1.889 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.711 1.560 -2.733 1.00 0.00 H new ATOM 102 N ALA A 7 -1.847 1.296 -0.505 1.00 0.00 N ATOM 103 CA ALA A 7 -3.040 0.861 -1.158 1.00 0.00 C ATOM 104 C ALA A 7 -2.768 0.925 -2.626 1.00 0.00 C ATOM 105 O ALA A 7 -1.694 0.573 -3.095 1.00 0.00 O ATOM 106 CB ALA A 7 -4.215 1.814 -0.861 1.00 0.00 C ATOM 0 H ALA A 7 -1.728 2.308 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.304 -0.139 -0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.110 1.458 -1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.397 1.843 0.213 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.970 2.815 -1.215 1.00 0.00 H new ATOM 112 N GLN A 8 -3.754 1.434 -3.380 1.00 0.00 N ATOM 113 CA GLN A 8 -3.601 1.965 -4.689 1.00 0.00 C ATOM 114 C GLN A 8 -4.482 3.162 -4.454 1.00 0.00 C ATOM 115 O GLN A 8 -5.326 3.058 -3.553 1.00 0.00 O ATOM 116 CB GLN A 8 -4.186 1.065 -5.806 1.00 0.00 C ATOM 117 CG GLN A 8 -3.585 -0.350 -5.770 1.00 0.00 C ATOM 118 CD GLN A 8 -4.119 -1.182 -6.935 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.269 -1.632 -6.920 1.00 0.00 O ATOM 120 NE2 GLN A 8 -3.264 -1.395 -7.973 1.00 0.00 N ATOM 0 H GLN A 8 -4.719 1.476 -3.051 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.577 2.117 -5.030 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.268 1.003 -5.694 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.991 1.518 -6.778 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.498 -0.292 -5.824 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.832 -0.834 -4.825 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.322 -1.005 -7.946 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.566 -1.944 -8.778 1.00 0.00 H new ATOM 129 N PRO A 9 -4.358 4.282 -5.158 1.00 0.00 N ATOM 130 CA PRO A 9 -5.274 5.400 -5.014 1.00 0.00 C ATOM 131 C PRO A 9 -6.637 4.968 -5.508 1.00 0.00 C ATOM 132 O PRO A 9 -6.681 4.091 -6.365 1.00 0.00 O ATOM 133 CB PRO A 9 -4.687 6.486 -5.932 1.00 0.00 C ATOM 134 CG PRO A 9 -3.187 6.173 -5.969 1.00 0.00 C ATOM 135 CD PRO A 9 -3.165 4.644 -5.924 1.00 0.00 C ATOM 0 HA PRO A 9 -5.386 5.751 -3.988 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.127 6.446 -6.928 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.876 7.485 -5.539 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.714 6.559 -6.872 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.660 6.611 -5.121 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.193 4.217 -6.927 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.258 4.274 -5.445 1.00 0.00 H new ATOM 143 N GLU A 10 -7.776 5.501 -5.008 1.00 0.00 N ATOM 144 CA GLU A 10 -7.921 6.599 -4.078 1.00 0.00 C ATOM 145 C GLU A 10 -7.709 6.089 -2.684 1.00 0.00 C ATOM 146 O GLU A 10 -7.251 6.793 -1.790 1.00 0.00 O ATOM 147 CB GLU A 10 -9.353 7.194 -4.117 1.00 0.00 C ATOM 148 CG GLU A 10 -9.849 7.576 -5.525 1.00 0.00 C ATOM 149 CD GLU A 10 -8.906 8.594 -6.162 1.00 0.00 C ATOM 150 OE1 GLU A 10 -8.790 9.720 -5.611 1.00 0.00 O ATOM 151 OE2 GLU A 10 -8.293 8.260 -7.211 1.00 0.00 O ATOM 0 H GLU A 10 -8.685 5.127 -5.281 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.194 7.362 -4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.045 6.471 -3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.382 8.080 -3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.910 6.685 -6.150 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.855 7.991 -5.463 1.00 0.00 H new ATOM 158 N ASN A 11 -8.062 4.815 -2.496 1.00 0.00 N ATOM 159 CA ASN A 11 -7.959 4.030 -1.320 1.00 0.00 C ATOM 160 C ASN A 11 -8.162 2.731 -2.036 1.00 0.00 C ATOM 161 O ASN A 11 -8.712 2.773 -3.135 1.00 0.00 O ATOM 162 CB ASN A 11 -9.124 4.243 -0.324 1.00 0.00 C ATOM 163 CG ASN A 11 -8.973 3.270 0.842 1.00 0.00 C ATOM 164 OD1 ASN A 11 -7.847 2.882 1.178 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.103 2.852 1.467 1.00 0.00 N ATOM 0 H ASN A 11 -8.467 4.276 -3.261 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.072 4.193 -0.707 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.122 5.270 0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.079 4.084 -0.824 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.042 2.194 2.244 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.013 3.196 1.160 1.00 0.00 H new ATOM 172 N CYS A 12 -7.747 1.606 -1.442 1.00 0.00 N ATOM 173 CA CYS A 12 -7.926 0.234 -1.872 1.00 0.00 C ATOM 174 C CYS A 12 -6.968 -0.423 -0.943 1.00 0.00 C ATOM 175 O CYS A 12 -6.775 0.060 0.170 1.00 0.00 O ATOM 176 CB CYS A 12 -7.676 -0.136 -3.375 1.00 0.00 C ATOM 177 SG CYS A 12 -9.043 0.301 -4.499 1.00 0.00 S ATOM 0 H CYS A 12 -7.229 1.649 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.972 -0.070 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.770 0.366 -3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.492 -1.208 -3.446 1.00 0.00 H new ATOM 182 N VAL A 13 -6.333 -1.513 -1.381 1.00 0.00 N ATOM 183 CA VAL A 13 -5.246 -2.179 -0.747 1.00 0.00 C ATOM 184 C VAL A 13 -4.478 -2.434 -2.001 1.00 0.00 C ATOM 185 O VAL A 13 -5.029 -2.234 -3.088 1.00 0.00 O ATOM 186 CB VAL A 13 -5.611 -3.488 -0.050 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.379 -3.165 1.241 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.452 -4.411 -0.952 1.00 0.00 C ATOM 0 H VAL A 13 -6.602 -1.968 -2.253 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.768 -1.631 0.065 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.689 -4.023 0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.645 -4.093 1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.751 -2.561 1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.286 -2.612 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.688 -5.329 -0.414 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.377 -3.905 -1.229 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.887 -4.653 -1.852 1.00 0.00 H new ATOM 198 N TYR A 14 -3.219 -2.891 -1.903 1.00 0.00 N ATOM 199 CA TYR A 14 -2.521 -3.398 -3.057 1.00 0.00 C ATOM 200 C TYR A 14 -2.907 -4.853 -3.148 1.00 0.00 C ATOM 201 O TYR A 14 -3.664 -5.351 -2.318 1.00 0.00 O ATOM 202 CB TYR A 14 -0.975 -3.256 -2.951 1.00 0.00 C ATOM 203 CG TYR A 14 -0.393 -2.434 -4.078 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.724 -2.663 -5.429 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.513 -1.404 -3.782 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.193 -1.855 -6.443 1.00 0.00 C ATOM 207 CE2 TYR A 14 1.042 -0.591 -4.787 1.00 0.00 C ATOM 208 CZ TYR A 14 0.675 -0.805 -6.120 1.00 0.00 C ATOM 209 OH TYR A 14 1.157 0.038 -7.142 1.00 0.00 O ATOM 0 H TYR A 14 -2.682 -2.913 -1.036 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.798 -2.827 -3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.720 -2.793 -1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.521 -4.247 -2.956 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.394 -3.470 -5.685 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.807 -1.237 -2.756 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.453 -2.042 -7.474 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.732 0.201 -4.536 1.00 0.00 H new ATOM 0 HH TYR A 14 1.747 0.718 -6.754 1.00 0.00 H new ATOM 219 N HIS A 15 -2.390 -5.578 -4.155 1.00 0.00 N ATOM 220 CA HIS A 15 -2.705 -6.960 -4.344 1.00 0.00 C ATOM 221 C HIS A 15 -1.358 -7.573 -4.212 1.00 0.00 C ATOM 222 O HIS A 15 -0.687 -7.867 -5.199 1.00 0.00 O ATOM 223 CB HIS A 15 -3.322 -7.267 -5.729 1.00 0.00 C ATOM 224 CG HIS A 15 -4.687 -6.652 -5.909 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.891 -5.306 -6.078 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.907 -7.239 -5.917 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.194 -5.088 -6.181 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.834 -6.245 -6.088 1.00 0.00 N ATOM 0 H HIS A 15 -1.744 -5.200 -4.848 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.458 -7.328 -3.647 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.656 -6.897 -6.509 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.395 -8.347 -5.858 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.111 -8.294 -5.809 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.659 -4.123 -6.319 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.845 -6.373 -6.136 1.00 0.00 H new ATOM 237 N CYS A 16 -0.900 -7.707 -2.951 1.00 0.00 N ATOM 238 CA CYS A 16 0.335 -8.359 -2.638 1.00 0.00 C ATOM 239 C CYS A 16 -0.077 -9.739 -2.225 1.00 0.00 C ATOM 240 O CYS A 16 -1.224 -10.142 -2.406 1.00 0.00 O ATOM 241 CB CYS A 16 1.126 -7.646 -1.517 1.00 0.00 C ATOM 242 SG CYS A 16 2.878 -8.129 -1.456 1.00 0.00 S ATOM 0 H CYS A 16 -1.399 -7.355 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 16 1.016 -8.354 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.058 -6.568 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.661 -7.868 -0.556 1.00 0.00 H new ATOM 247 N PHE A 17 0.865 -10.521 -1.684 1.00 0.00 N ATOM 248 CA PHE A 17 0.752 -11.927 -1.524 1.00 0.00 C ATOM 249 C PHE A 17 1.433 -12.096 -0.203 1.00 0.00 C ATOM 250 O PHE A 17 2.050 -11.123 0.239 1.00 0.00 O ATOM 251 CB PHE A 17 1.620 -12.656 -2.582 1.00 0.00 C ATOM 252 CG PHE A 17 1.402 -12.089 -3.966 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.200 -12.299 -4.666 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.392 -11.272 -4.550 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.009 -11.744 -5.939 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.201 -10.713 -5.820 1.00 0.00 C ATOM 257 CZ PHE A 17 1.013 -10.957 -6.519 1.00 0.00 C ATOM 0 H PHE A 17 1.751 -10.151 -1.341 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.267 -12.306 -1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.673 -12.568 -2.313 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.379 -13.719 -2.581 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.583 -12.893 -4.219 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.308 -11.075 -4.012 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.912 -11.923 -6.473 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.969 -10.094 -6.259 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.870 -10.539 -7.505 1.00 0.00 H new ATOM 267 N PRO A 18 1.448 -13.256 0.430 1.00 0.00 N ATOM 268 CA PRO A 18 2.379 -13.576 1.508 1.00 0.00 C ATOM 269 C PRO A 18 3.827 -13.661 1.034 1.00 0.00 C ATOM 270 O PRO A 18 4.504 -14.644 1.331 1.00 0.00 O ATOM 271 CB PRO A 18 1.900 -14.960 1.998 1.00 0.00 C ATOM 272 CG PRO A 18 0.409 -15.005 1.641 1.00 0.00 C ATOM 273 CD PRO A 18 0.358 -14.224 0.328 1.00 0.00 C ATOM 0 HA PRO A 18 2.378 -12.805 2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.449 -15.765 1.509 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.054 -15.075 3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.052 -16.028 1.519 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.207 -14.542 2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.492 -14.883 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.603 -13.726 0.200 1.00 0.00 H new ATOM 281 N GLY A 19 4.339 -12.655 0.305 1.00 0.00 N ATOM 282 CA GLY A 19 5.669 -12.674 -0.201 1.00 0.00 C ATOM 283 C GLY A 19 5.780 -11.291 -0.715 1.00 0.00 C ATOM 284 O GLY A 19 4.824 -10.760 -1.277 1.00 0.00 O ATOM 0 H GLY A 19 3.816 -11.813 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.405 -12.889 0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.804 -13.420 -0.984 1.00 0.00 H new ATOM 288 N SER A 20 6.948 -10.660 -0.513 1.00 0.00 N ATOM 289 CA SER A 20 7.172 -9.267 -0.796 1.00 0.00 C ATOM 290 C SER A 20 7.770 -9.090 -2.165 1.00 0.00 C ATOM 291 O SER A 20 8.526 -8.146 -2.397 1.00 0.00 O ATOM 292 CB SER A 20 8.195 -8.695 0.208 1.00 0.00 C ATOM 293 OG SER A 20 7.815 -9.045 1.537 1.00 0.00 O ATOM 0 H SER A 20 7.771 -11.132 -0.139 1.00 0.00 H new ATOM 0 HA SER A 20 6.211 -8.757 -0.729 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.189 -9.085 -0.010 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.249 -7.611 0.109 1.00 0.00 H new ATOM 0 HG SER A 20 8.468 -8.681 2.171 1.00 0.00 H new ATOM 299 N SER A 21 7.448 -9.996 -3.108 1.00 0.00 N ATOM 300 CA SER A 21 8.107 -10.167 -4.376 1.00 0.00 C ATOM 301 C SER A 21 7.906 -8.964 -5.248 1.00 0.00 C ATOM 302 O SER A 21 8.861 -8.319 -5.675 1.00 0.00 O ATOM 303 CB SER A 21 7.533 -11.427 -5.066 1.00 0.00 C ATOM 304 OG SER A 21 6.158 -11.600 -4.718 1.00 0.00 O ATOM 0 H SER A 21 6.678 -10.653 -2.980 1.00 0.00 H new ATOM 0 HA SER A 21 9.178 -10.286 -4.213 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.633 -11.335 -6.148 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.104 -12.306 -4.767 1.00 0.00 H new ATOM 0 HG SER A 21 5.806 -12.400 -5.162 1.00 0.00 H new ATOM 310 N GLY A 22 6.627 -8.621 -5.502 1.00 0.00 N ATOM 311 CA GLY A 22 6.276 -7.499 -6.341 1.00 0.00 C ATOM 312 C GLY A 22 6.390 -6.231 -5.556 1.00 0.00 C ATOM 313 O GLY A 22 6.679 -5.173 -6.117 1.00 0.00 O ATOM 0 H GLY A 22 5.824 -9.124 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.934 -7.461 -7.209 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.259 -7.616 -6.716 1.00 0.00 H new ATOM 317 N CYS A 23 6.180 -6.318 -4.222 1.00 0.00 N ATOM 318 CA CYS A 23 6.095 -5.182 -3.325 1.00 0.00 C ATOM 319 C CYS A 23 7.396 -4.441 -3.278 1.00 0.00 C ATOM 320 O CYS A 23 7.380 -3.224 -3.130 1.00 0.00 O ATOM 321 CB CYS A 23 5.653 -5.596 -1.898 1.00 0.00 C ATOM 322 SG CYS A 23 5.462 -4.320 -0.592 1.00 0.00 S ATOM 0 H CYS A 23 6.064 -7.212 -3.744 1.00 0.00 H new ATOM 0 HA CYS A 23 5.328 -4.518 -3.723 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.697 -6.111 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.375 -6.327 -1.534 1.00 0.00 H new ATOM 327 N ASP A 24 8.542 -5.140 -3.466 1.00 0.00 N ATOM 328 CA ASP A 24 9.853 -4.525 -3.578 1.00 0.00 C ATOM 329 C ASP A 24 9.833 -3.455 -4.656 1.00 0.00 C ATOM 330 O ASP A 24 10.045 -2.273 -4.390 1.00 0.00 O ATOM 331 CB ASP A 24 10.953 -5.583 -3.875 1.00 0.00 C ATOM 332 CG ASP A 24 12.362 -4.979 -3.815 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.714 -4.409 -2.748 1.00 0.00 O ATOM 334 OD2 ASP A 24 13.100 -5.086 -4.830 1.00 0.00 O ATOM 0 H ASP A 24 8.564 -6.157 -3.543 1.00 0.00 H new ATOM 0 HA ASP A 24 10.095 -4.061 -2.622 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.877 -6.397 -3.155 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.785 -6.014 -4.862 1.00 0.00 H new ATOM 339 N THR A 25 9.490 -3.848 -5.897 1.00 0.00 N ATOM 340 CA THR A 25 9.337 -2.955 -7.013 1.00 0.00 C ATOM 341 C THR A 25 8.245 -1.924 -6.802 1.00 0.00 C ATOM 342 O THR A 25 8.451 -0.746 -7.095 1.00 0.00 O ATOM 343 CB THR A 25 9.073 -3.744 -8.286 1.00 0.00 C ATOM 344 OG1 THR A 25 8.538 -5.039 -7.997 1.00 0.00 O ATOM 345 CG2 THR A 25 10.423 -3.953 -9.004 1.00 0.00 C ATOM 0 H THR A 25 9.312 -4.824 -6.136 1.00 0.00 H new ATOM 0 HA THR A 25 10.275 -2.407 -7.106 1.00 0.00 H new ATOM 0 HB THR A 25 8.358 -3.191 -8.895 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.666 -4.943 -7.560 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.263 -4.518 -9.923 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.861 -2.984 -9.245 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.100 -4.505 -8.352 1.00 0.00 H new ATOM 353 N LEU A 26 7.061 -2.341 -6.286 1.00 0.00 N ATOM 354 CA LEU A 26 5.904 -1.476 -6.174 1.00 0.00 C ATOM 355 C LEU A 26 6.148 -0.376 -5.193 1.00 0.00 C ATOM 356 O LEU A 26 5.795 0.778 -5.427 1.00 0.00 O ATOM 357 CB LEU A 26 4.623 -2.190 -5.704 1.00 0.00 C ATOM 358 CG LEU A 26 4.090 -3.240 -6.697 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.998 -4.088 -6.024 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.608 -2.606 -8.018 1.00 0.00 C ATOM 0 H LEU A 26 6.902 -3.288 -5.942 1.00 0.00 H new ATOM 0 HA LEU A 26 5.755 -1.104 -7.188 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.820 -2.676 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.847 -1.444 -5.528 1.00 0.00 H new ATOM 0 HG LEU A 26 4.914 -3.899 -6.972 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.625 -4.829 -6.731 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.415 -4.595 -5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.178 -3.442 -5.709 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.242 -3.387 -8.684 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.804 -1.900 -7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.437 -2.082 -8.494 1.00 0.00 H new ATOM 372 N CYS A 27 6.780 -0.709 -4.056 1.00 0.00 N ATOM 373 CA CYS A 27 7.078 0.267 -3.042 1.00 0.00 C ATOM 374 C CYS A 27 8.046 1.287 -3.580 1.00 0.00 C ATOM 375 O CYS A 27 7.858 2.482 -3.361 1.00 0.00 O ATOM 376 CB CYS A 27 7.614 -0.360 -1.734 1.00 0.00 C ATOM 377 SG CYS A 27 7.566 0.814 -0.352 1.00 0.00 S ATOM 0 H CYS A 27 7.088 -1.655 -3.833 1.00 0.00 H new ATOM 0 HA CYS A 27 6.139 0.755 -2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.021 -1.240 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.639 -0.699 -1.887 1.00 0.00 H new ATOM 382 N LYS A 28 9.063 0.850 -4.362 1.00 0.00 N ATOM 383 CA LYS A 28 10.045 1.759 -4.915 1.00 0.00 C ATOM 384 C LYS A 28 9.429 2.700 -5.913 1.00 0.00 C ATOM 385 O LYS A 28 9.667 3.904 -5.847 1.00 0.00 O ATOM 386 CB LYS A 28 11.230 1.054 -5.615 1.00 0.00 C ATOM 387 CG LYS A 28 12.162 0.329 -4.630 1.00 0.00 C ATOM 388 CD LYS A 28 13.382 -0.332 -5.297 1.00 0.00 C ATOM 389 CE LYS A 28 13.020 -1.440 -6.298 1.00 0.00 C ATOM 390 NZ LYS A 28 14.235 -2.098 -6.833 1.00 0.00 N ATOM 0 H LYS A 28 9.208 -0.128 -4.612 1.00 0.00 H new ATOM 0 HA LYS A 28 10.425 2.300 -4.048 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.843 0.335 -6.337 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.805 1.791 -6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.511 1.042 -3.883 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.592 -0.434 -4.100 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.962 0.434 -5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.024 -0.751 -4.523 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.387 -2.181 -5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.441 -1.017 -7.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.959 -2.841 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.826 -1.393 -7.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.773 -2.522 -6.051 1.00 0.00 H new ATOM 404 N GLU A 29 8.611 2.188 -6.864 1.00 0.00 N ATOM 405 CA GLU A 29 8.083 3.004 -7.943 1.00 0.00 C ATOM 406 C GLU A 29 7.059 4.002 -7.458 1.00 0.00 C ATOM 407 O GLU A 29 6.803 5.006 -8.120 1.00 0.00 O ATOM 408 CB GLU A 29 7.474 2.177 -9.106 1.00 0.00 C ATOM 409 CG GLU A 29 6.241 1.344 -8.722 1.00 0.00 C ATOM 410 CD GLU A 29 5.842 0.409 -9.862 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.668 -0.469 -10.224 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.699 0.554 -10.373 1.00 0.00 O ATOM 0 H GLU A 29 8.313 1.213 -6.891 1.00 0.00 H new ATOM 0 HA GLU A 29 8.952 3.537 -8.330 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.200 2.857 -9.913 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.240 1.508 -9.499 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.455 0.762 -7.826 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.410 2.006 -8.481 1.00 0.00 H new ATOM 419 N LYS A 30 6.460 3.755 -6.271 1.00 0.00 N ATOM 420 CA LYS A 30 5.524 4.663 -5.653 1.00 0.00 C ATOM 421 C LYS A 30 6.238 5.560 -4.674 1.00 0.00 C ATOM 422 O LYS A 30 5.636 6.483 -4.125 1.00 0.00 O ATOM 423 CB LYS A 30 4.380 3.913 -4.936 1.00 0.00 C ATOM 424 CG LYS A 30 3.532 3.042 -5.892 1.00 0.00 C ATOM 425 CD LYS A 30 2.750 3.803 -6.983 1.00 0.00 C ATOM 426 CE LYS A 30 1.645 4.736 -6.459 1.00 0.00 C ATOM 427 NZ LYS A 30 0.610 3.989 -5.704 1.00 0.00 N ATOM 0 H LYS A 30 6.628 2.908 -5.728 1.00 0.00 H new ATOM 0 HA LYS A 30 5.082 5.265 -6.447 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.802 3.280 -4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.732 4.637 -4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.192 2.324 -6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.822 2.469 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.455 4.393 -7.570 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.301 3.077 -7.660 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.086 5.498 -5.816 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.180 5.256 -7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.322 4.156 -6.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.827 2.972 -5.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.599 4.314 -4.716 1.00 0.00 H new ATOM 441 N GLY A 31 7.556 5.351 -4.476 1.00 0.00 N ATOM 442 CA GLY A 31 8.404 6.304 -3.810 1.00 0.00 C ATOM 443 C GLY A 31 8.488 6.025 -2.350 1.00 0.00 C ATOM 444 O GLY A 31 8.618 6.960 -1.564 1.00 0.00 O ATOM 0 H GLY A 31 8.043 4.508 -4.782 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.402 6.273 -4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.018 7.311 -3.968 1.00 0.00 H new ATOM 448 N GLY A 32 8.417 4.736 -1.948 1.00 0.00 N ATOM 449 CA GLY A 32 8.720 4.326 -0.602 1.00 0.00 C ATOM 450 C GLY A 32 10.028 3.613 -0.686 1.00 0.00 C ATOM 451 O GLY A 32 10.474 3.232 -1.770 1.00 0.00 O ATOM 0 H GLY A 32 8.146 3.969 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.784 5.186 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.942 3.673 -0.206 1.00 0.00 H new ATOM 455 N THR A 33 10.710 3.432 0.464 1.00 0.00 N ATOM 456 CA THR A 33 12.068 2.952 0.467 1.00 0.00 C ATOM 457 C THR A 33 12.084 1.453 0.383 1.00 0.00 C ATOM 458 O THR A 33 12.893 0.843 -0.316 1.00 0.00 O ATOM 459 CB THR A 33 12.807 3.406 1.724 1.00 0.00 C ATOM 460 OG1 THR A 33 12.070 3.129 2.918 1.00 0.00 O ATOM 461 CG2 THR A 33 13.009 4.930 1.618 1.00 0.00 C ATOM 0 H THR A 33 10.325 3.616 1.390 1.00 0.00 H new ATOM 0 HA THR A 33 12.577 3.370 -0.402 1.00 0.00 H new ATOM 0 HB THR A 33 13.751 2.864 1.786 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.070 2.164 3.086 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.536 5.290 2.502 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.596 5.158 0.728 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.039 5.422 1.549 1.00 0.00 H new ATOM 469 N SER A 34 11.196 0.829 1.164 1.00 0.00 N ATOM 470 CA SER A 34 11.335 -0.520 1.577 1.00 0.00 C ATOM 471 C SER A 34 9.919 -0.793 1.939 1.00 0.00 C ATOM 472 O SER A 34 9.209 0.143 2.322 1.00 0.00 O ATOM 473 CB SER A 34 12.270 -0.645 2.811 1.00 0.00 C ATOM 474 OG SER A 34 12.142 0.485 3.683 1.00 0.00 O ATOM 0 H SER A 34 10.353 1.280 1.519 1.00 0.00 H new ATOM 0 HA SER A 34 11.776 -1.195 0.844 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.032 -1.557 3.358 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.304 -0.734 2.478 1.00 0.00 H new ATOM 0 HG SER A 34 12.742 0.376 4.450 1.00 0.00 H new ATOM 480 N GLY A 35 9.488 -2.061 1.813 1.00 0.00 N ATOM 481 CA GLY A 35 8.126 -2.444 1.944 1.00 0.00 C ATOM 482 C GLY A 35 8.280 -3.904 2.147 1.00 0.00 C ATOM 483 O GLY A 35 9.384 -4.420 1.965 1.00 0.00 O ATOM 0 H GLY A 35 10.113 -2.842 1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.637 -1.957 2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.541 -2.208 1.055 1.00 0.00 H new ATOM 487 N HIS A 36 7.187 -4.581 2.532 1.00 0.00 N ATOM 488 CA HIS A 36 7.124 -5.987 2.791 1.00 0.00 C ATOM 489 C HIS A 36 5.641 -6.152 2.720 1.00 0.00 C ATOM 490 O HIS A 36 4.964 -5.149 2.472 1.00 0.00 O ATOM 491 CB HIS A 36 7.663 -6.449 4.171 1.00 0.00 C ATOM 492 CG HIS A 36 6.979 -5.826 5.362 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.965 -6.301 6.123 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 7.275 -4.572 5.821 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 5.661 -5.331 7.040 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 6.470 -4.299 6.838 1.00 0.00 N flip ATOM 0 H HIS A 36 6.289 -4.118 2.672 1.00 0.00 H new ATOM 0 HA HIS A 36 7.741 -6.576 2.113 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.564 -7.532 4.239 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.728 -6.223 4.223 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.035 -3.916 5.423 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.894 -5.395 7.798 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.472 -3.434 7.379 1.00 0.00 H new ATOM 505 N CYS A 37 5.094 -7.366 2.952 1.00 0.00 N ATOM 506 CA CYS A 37 3.675 -7.587 2.872 1.00 0.00 C ATOM 507 C CYS A 37 3.328 -8.482 4.010 1.00 0.00 C ATOM 508 O CYS A 37 4.209 -9.119 4.586 1.00 0.00 O ATOM 509 CB CYS A 37 3.250 -8.276 1.560 1.00 0.00 C ATOM 510 SG CYS A 37 3.546 -7.162 0.175 1.00 0.00 S ATOM 0 H CYS A 37 5.635 -8.196 3.195 1.00 0.00 H new ATOM 0 HA CYS A 37 3.162 -6.626 2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.811 -9.200 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.195 -8.547 1.604 1.00 0.00 H new ATOM 515 N GLY A 38 2.023 -8.528 4.351 1.00 0.00 N ATOM 516 CA GLY A 38 1.493 -9.303 5.440 1.00 0.00 C ATOM 517 C GLY A 38 0.449 -8.392 5.980 1.00 0.00 C ATOM 518 O GLY A 38 0.773 -7.335 6.515 1.00 0.00 O ATOM 0 H GLY A 38 1.307 -8.004 3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.074 -10.251 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.255 -9.539 6.183 1.00 0.00 H new ATOM 522 N PHE A 39 -0.842 -8.711 5.796 1.00 0.00 N ATOM 523 CA PHE A 39 -1.906 -7.777 6.002 1.00 0.00 C ATOM 524 C PHE A 39 -3.002 -8.768 6.128 1.00 0.00 C ATOM 525 O PHE A 39 -2.881 -9.832 5.521 1.00 0.00 O ATOM 526 CB PHE A 39 -2.108 -6.910 4.732 1.00 0.00 C ATOM 527 CG PHE A 39 -3.264 -5.950 4.761 1.00 0.00 C ATOM 528 CD1 PHE A 39 -3.086 -4.671 5.307 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.484 -6.257 4.132 1.00 0.00 C ATOM 530 CE1 PHE A 39 -4.064 -3.681 5.160 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.439 -5.259 3.934 1.00 0.00 C ATOM 532 CZ PHE A 39 -5.230 -3.969 4.443 1.00 0.00 C ATOM 0 H PHE A 39 -1.155 -9.635 5.498 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.789 -7.067 6.820 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.195 -6.341 4.557 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.237 -7.576 3.879 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -2.180 -4.446 5.850 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.682 -7.266 3.802 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.920 -2.704 5.596 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.343 -5.481 3.386 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.969 -3.198 4.281 1.00 0.00 H new ATOM 542 N LYS A 40 -4.050 -8.471 6.919 1.00 0.00 N ATOM 543 CA LYS A 40 -5.200 -9.323 7.035 1.00 0.00 C ATOM 544 C LYS A 40 -6.311 -8.369 7.354 1.00 0.00 C ATOM 545 O LYS A 40 -6.753 -8.281 8.494 1.00 0.00 O ATOM 546 CB LYS A 40 -5.124 -10.388 8.167 1.00 0.00 C ATOM 547 CG LYS A 40 -4.070 -11.483 7.920 1.00 0.00 C ATOM 548 CD LYS A 40 -4.075 -12.598 8.979 1.00 0.00 C ATOM 549 CE LYS A 40 -2.961 -13.642 8.789 1.00 0.00 C ATOM 550 NZ LYS A 40 -3.067 -14.324 7.476 1.00 0.00 N ATOM 0 H LYS A 40 -4.102 -7.626 7.488 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.315 -9.904 6.120 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.901 -9.888 9.109 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.102 -10.856 8.279 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.242 -11.926 6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.082 -11.024 7.894 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.974 -12.148 9.967 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.041 -13.103 8.956 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.989 -13.156 8.869 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.015 -14.381 9.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.342 -15.067 7.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.010 -14.752 7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.923 -13.632 6.713 1.00 0.00 H new ATOM 564 N VAL A 41 -6.789 -7.612 6.350 1.00 0.00 N ATOM 565 CA VAL A 41 -8.006 -6.862 6.436 1.00 0.00 C ATOM 566 C VAL A 41 -8.623 -7.441 5.208 1.00 0.00 C ATOM 567 O VAL A 41 -7.897 -7.665 4.236 1.00 0.00 O ATOM 568 CB VAL A 41 -7.834 -5.355 6.318 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.176 -4.627 6.483 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.792 -4.894 7.358 1.00 0.00 C ATOM 0 H VAL A 41 -6.316 -7.518 5.451 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.545 -6.939 7.380 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.473 -5.102 5.321 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.020 -3.552 6.394 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.868 -4.959 5.709 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.594 -4.853 7.464 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.658 -3.815 7.285 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.139 -5.150 8.359 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.841 -5.391 7.166 1.00 0.00 H new ATOM 580 N GLY A 42 -9.933 -7.765 5.224 1.00 0.00 N ATOM 581 CA GLY A 42 -10.516 -8.632 4.227 1.00 0.00 C ATOM 582 C GLY A 42 -10.888 -7.878 2.991 1.00 0.00 C ATOM 583 O GLY A 42 -12.056 -7.813 2.621 1.00 0.00 O ATOM 0 H GLY A 42 -10.593 -7.429 5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.809 -9.422 3.973 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.401 -9.117 4.638 1.00 0.00 H new ATOM 587 N HIS A 43 -9.881 -7.301 2.316 1.00 0.00 N ATOM 588 CA HIS A 43 -10.039 -6.730 1.001 1.00 0.00 C ATOM 589 C HIS A 43 -9.242 -7.608 0.089 1.00 0.00 C ATOM 590 O HIS A 43 -9.705 -8.053 -0.958 1.00 0.00 O ATOM 591 CB HIS A 43 -9.431 -5.315 0.834 1.00 0.00 C ATOM 592 CG HIS A 43 -10.085 -4.187 1.580 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.946 -2.905 1.121 1.00 0.00 N ATOM 594 CD2 HIS A 43 -10.664 -4.110 2.802 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.421 -2.074 2.034 1.00 0.00 C ATOM 596 NE2 HIS A 43 -10.869 -2.779 3.066 1.00 0.00 N ATOM 0 H HIS A 43 -8.933 -7.225 2.685 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.108 -6.658 0.800 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.386 -5.360 1.140 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.442 -5.067 -0.227 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -10.917 -4.939 3.447 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.441 -0.997 1.953 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -11.293 -2.397 3.911 1.00 0.00 H new ATOM 605 N GLY A 44 -7.973 -7.833 0.471 1.00 0.00 N ATOM 606 CA GLY A 44 -6.935 -8.357 -0.354 1.00 0.00 C ATOM 607 C GLY A 44 -5.839 -8.182 0.643 1.00 0.00 C ATOM 608 O GLY A 44 -6.148 -7.970 1.817 1.00 0.00 O ATOM 0 H GLY A 44 -7.654 -7.635 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.095 -9.395 -0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.782 -7.789 -1.271 1.00 0.00 H new ATOM 612 N LEU A 45 -4.562 -8.243 0.232 1.00 0.00 N ATOM 613 CA LEU A 45 -3.456 -8.246 1.142 1.00 0.00 C ATOM 614 C LEU A 45 -2.584 -7.174 0.579 1.00 0.00 C ATOM 615 O LEU A 45 -2.180 -7.251 -0.578 1.00 0.00 O ATOM 616 CB LEU A 45 -2.845 -9.666 1.221 1.00 0.00 C ATOM 617 CG LEU A 45 -1.683 -9.952 2.197 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.536 -11.470 2.428 1.00 0.00 C ATOM 619 CD2 LEU A 45 -0.348 -9.374 1.726 1.00 0.00 C ATOM 0 H LEU A 45 -4.290 -8.291 -0.750 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.681 -8.032 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.654 -10.354 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.500 -9.927 0.220 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.938 -9.454 3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.713 -11.655 3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.460 -11.865 2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.331 -11.964 1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.428 -9.609 2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.083 -9.808 0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.435 -8.292 1.625 1.00 0.00 H new ATOM 631 N ALA A 46 -2.338 -6.108 1.376 1.00 0.00 N ATOM 632 CA ALA A 46 -1.758 -4.870 0.914 1.00 0.00 C ATOM 633 C ALA A 46 -0.259 -4.925 0.990 1.00 0.00 C ATOM 634 O ALA A 46 0.308 -5.950 1.366 1.00 0.00 O ATOM 635 CB ALA A 46 -2.255 -3.673 1.747 1.00 0.00 C ATOM 0 H ALA A 46 -2.549 -6.106 2.374 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.069 -4.736 -0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.800 -2.756 1.374 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.339 -3.599 1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.978 -3.817 2.791 1.00 0.00 H new ATOM 641 N CYS A 47 0.431 -3.816 0.623 1.00 0.00 N ATOM 642 CA CYS A 47 1.884 -3.829 0.558 1.00 0.00 C ATOM 643 C CYS A 47 2.197 -2.799 1.587 1.00 0.00 C ATOM 644 O CYS A 47 1.366 -1.926 1.824 1.00 0.00 O ATOM 645 CB CYS A 47 2.404 -3.522 -0.893 1.00 0.00 C ATOM 646 SG CYS A 47 4.114 -2.925 -1.216 1.00 0.00 S ATOM 0 H CYS A 47 -0.000 -2.926 0.375 1.00 0.00 H new ATOM 0 HA CYS A 47 2.372 -4.783 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.277 -4.437 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.728 -2.780 -1.318 1.00 0.00 H new ATOM 651 N TRP A 48 3.343 -2.901 2.290 1.00 0.00 N ATOM 652 CA TRP A 48 3.748 -1.935 3.295 1.00 0.00 C ATOM 653 C TRP A 48 4.687 -1.008 2.581 1.00 0.00 C ATOM 654 O TRP A 48 5.295 -1.418 1.594 1.00 0.00 O ATOM 655 CB TRP A 48 4.436 -2.590 4.538 1.00 0.00 C ATOM 656 CG TRP A 48 5.094 -1.646 5.540 1.00 0.00 C ATOM 657 CD1 TRP A 48 6.389 -1.202 5.529 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.443 -0.960 6.625 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.580 -0.259 6.501 1.00 0.00 N ATOM 660 CE2 TRP A 48 5.397 -0.082 7.188 1.00 0.00 C ATOM 661 CE3 TRP A 48 3.142 -1.022 7.118 1.00 0.00 C ATOM 662 CZ2 TRP A 48 5.058 0.763 8.241 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.806 -0.181 8.192 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.748 0.703 8.739 1.00 0.00 C ATOM 0 H TRP A 48 4.007 -3.665 2.165 1.00 0.00 H new ATOM 0 HA TRP A 48 2.880 -1.421 3.707 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.688 -3.180 5.068 1.00 0.00 H new ATOM 0 HB3 TRP A 48 5.194 -3.286 4.179 1.00 0.00 H new ATOM 0 HD1 TRP A 48 7.153 -1.548 4.848 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.454 0.233 6.687 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.415 -1.695 6.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.782 1.445 8.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.808 -0.216 8.603 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.460 1.347 9.556 1.00 0.00 H new ATOM 675 N CYS A 49 4.843 0.254 3.054 1.00 0.00 N ATOM 676 CA CYS A 49 5.902 1.098 2.572 1.00 0.00 C ATOM 677 C CYS A 49 6.289 1.958 3.726 1.00 0.00 C ATOM 678 O CYS A 49 5.461 2.266 4.585 1.00 0.00 O ATOM 679 CB CYS A 49 5.502 2.054 1.424 1.00 0.00 C ATOM 680 SG CYS A 49 5.593 1.281 -0.208 1.00 0.00 S ATOM 0 H CYS A 49 4.244 0.682 3.760 1.00 0.00 H new ATOM 0 HA CYS A 49 6.686 0.450 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.486 2.411 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.154 2.927 1.443 1.00 0.00 H new ATOM 685 N ASN A 50 7.567 2.390 3.734 1.00 0.00 N ATOM 686 CA ASN A 50 8.055 3.403 4.632 1.00 0.00 C ATOM 687 C ASN A 50 8.451 4.530 3.735 1.00 0.00 C ATOM 688 O ASN A 50 8.966 4.295 2.643 1.00 0.00 O ATOM 689 CB ASN A 50 9.340 3.033 5.424 1.00 0.00 C ATOM 690 CG ASN A 50 8.997 2.189 6.652 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.959 0.956 6.575 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.734 2.857 7.813 1.00 0.00 N ATOM 0 H ASN A 50 8.280 2.028 3.102 1.00 0.00 H new ATOM 0 HA ASN A 50 7.277 3.597 5.371 1.00 0.00 H new ATOM 0 HB2 ASN A 50 10.025 2.483 4.779 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.856 3.942 5.734 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.496 2.337 8.658 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.776 3.876 7.836 1.00 0.00 H new ATOM 699 N ALA A 51 8.234 5.771 4.227 1.00 0.00 N ATOM 700 CA ALA A 51 8.671 7.032 3.682 1.00 0.00 C ATOM 701 C ALA A 51 7.990 7.339 2.389 1.00 0.00 C ATOM 702 O ALA A 51 8.646 7.576 1.377 1.00 0.00 O ATOM 703 CB ALA A 51 10.199 7.187 3.528 1.00 0.00 C ATOM 0 H ALA A 51 7.702 5.903 5.087 1.00 0.00 H new ATOM 0 HA ALA A 51 8.375 7.762 4.436 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.425 8.168 3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.675 7.089 4.504 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.578 6.413 2.861 1.00 0.00 H new ATOM 709 N LEU A 52 6.639 7.378 2.411 1.00 0.00 N ATOM 710 CA LEU A 52 5.883 7.758 1.241 1.00 0.00 C ATOM 711 C LEU A 52 5.568 9.212 1.423 1.00 0.00 C ATOM 712 O LEU A 52 5.001 9.547 2.463 1.00 0.00 O ATOM 713 CB LEU A 52 4.537 7.015 1.058 1.00 0.00 C ATOM 714 CG LEU A 52 4.694 5.571 0.534 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.361 4.809 0.586 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.266 5.513 -0.892 1.00 0.00 C ATOM 0 H LEU A 52 6.072 7.150 3.228 1.00 0.00 H new ATOM 0 HA LEU A 52 6.482 7.513 0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.012 6.991 2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.912 7.578 0.365 1.00 0.00 H new ATOM 0 HG LEU A 52 5.411 5.089 1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.506 3.796 0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.006 4.767 1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.624 5.323 -0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.354 4.473 -1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.600 6.043 -1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.250 5.981 -0.909 1.00 0.00 H new ATOM 728 N PRO A 53 5.893 10.121 0.513 1.00 0.00 N ATOM 729 CA PRO A 53 5.493 11.504 0.630 1.00 0.00 C ATOM 730 C PRO A 53 4.015 11.623 0.360 1.00 0.00 C ATOM 731 O PRO A 53 3.383 10.678 -0.108 1.00 0.00 O ATOM 732 CB PRO A 53 6.336 12.223 -0.435 1.00 0.00 C ATOM 733 CG PRO A 53 6.653 11.167 -1.506 1.00 0.00 C ATOM 734 CD PRO A 53 6.451 9.818 -0.807 1.00 0.00 C ATOM 0 HA PRO A 53 5.654 11.931 1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.789 13.063 -0.864 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.251 12.627 -0.002 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.992 11.268 -2.367 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.674 11.272 -1.873 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.776 9.181 -1.378 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.395 9.281 -0.717 1.00 0.00 H new ATOM 742 N ASP A 54 3.416 12.775 0.679 1.00 0.00 N ATOM 743 CA ASP A 54 1.980 12.895 0.692 1.00 0.00 C ATOM 744 C ASP A 54 1.441 13.273 -0.667 1.00 0.00 C ATOM 745 O ASP A 54 0.588 14.150 -0.787 1.00 0.00 O ATOM 746 CB ASP A 54 1.485 13.949 1.706 1.00 0.00 C ATOM 747 CG ASP A 54 1.982 13.656 3.125 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.174 13.945 3.417 1.00 0.00 O ATOM 749 OD2 ASP A 54 1.168 13.150 3.943 1.00 0.00 O ATOM 0 H ASP A 54 3.915 13.629 0.929 1.00 0.00 H new ATOM 0 HA ASP A 54 1.611 11.912 0.984 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.827 14.937 1.398 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.395 13.973 1.701 1.00 0.00 H new ATOM 754 N ASN A 55 1.904 12.592 -1.732 1.00 0.00 N ATOM 755 CA ASN A 55 1.240 12.610 -3.018 1.00 0.00 C ATOM 756 C ASN A 55 0.693 11.228 -3.235 1.00 0.00 C ATOM 757 O ASN A 55 -0.009 10.980 -4.213 1.00 0.00 O ATOM 758 CB ASN A 55 2.140 13.019 -4.227 1.00 0.00 C ATOM 759 CG ASN A 55 3.253 11.999 -4.519 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.076 11.720 -3.642 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.263 11.414 -5.752 1.00 0.00 N ATOM 0 H ASN A 55 2.748 12.020 -1.710 1.00 0.00 H new ATOM 0 HA ASN A 55 0.469 13.380 -2.983 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.517 13.133 -5.114 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.589 13.991 -4.026 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.970 10.715 -5.979 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.563 11.675 -6.446 1.00 0.00 H new ATOM 768 N VAL A 56 1.026 10.283 -2.332 1.00 0.00 N ATOM 769 CA VAL A 56 0.700 8.896 -2.489 1.00 0.00 C ATOM 770 C VAL A 56 -0.493 8.728 -1.606 1.00 0.00 C ATOM 771 O VAL A 56 -0.530 9.313 -0.526 1.00 0.00 O ATOM 772 CB VAL A 56 1.834 7.988 -2.029 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.577 6.552 -2.536 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.174 8.572 -2.538 1.00 0.00 C ATOM 0 H VAL A 56 1.534 10.489 -1.472 1.00 0.00 H new ATOM 0 HA VAL A 56 0.520 8.627 -3.530 1.00 0.00 H new ATOM 0 HB VAL A 56 1.885 7.939 -0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.387 5.900 -2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.632 6.188 -2.133 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.530 6.554 -3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.995 7.932 -2.216 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.159 8.623 -3.627 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.313 9.573 -2.130 1.00 0.00 H new ATOM 784 N GLY A 57 -1.500 7.939 -2.025 1.00 0.00 N ATOM 785 CA GLY A 57 -2.677 7.716 -1.228 1.00 0.00 C ATOM 786 C GLY A 57 -2.566 6.294 -0.844 1.00 0.00 C ATOM 787 O GLY A 57 -1.994 5.496 -1.590 1.00 0.00 O ATOM 0 H GLY A 57 -1.502 7.451 -2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.700 8.367 -0.354 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.588 7.909 -1.794 1.00 0.00 H new ATOM 791 N ILE A 58 -3.067 5.955 0.359 1.00 0.00 N ATOM 792 CA ILE A 58 -2.778 4.703 0.989 1.00 0.00 C ATOM 793 C ILE A 58 -4.065 4.237 1.595 1.00 0.00 C ATOM 794 O ILE A 58 -5.130 4.673 1.157 1.00 0.00 O ATOM 795 CB ILE A 58 -1.643 4.806 2.001 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.879 5.832 3.137 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.343 5.092 1.221 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.755 5.809 4.177 1.00 0.00 C ATOM 0 H ILE A 58 -3.682 6.560 0.903 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.413 3.975 0.264 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.577 3.856 2.532 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.958 6.832 2.711 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.829 5.618 3.626 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.490 5.172 1.919 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.153 4.279 0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.447 6.028 0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.963 6.544 4.954 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.693 4.817 4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.192 6.049 3.694 1.00 0.00 H new ATOM 810 N ILE A 59 -3.997 3.313 2.591 1.00 0.00 N ATOM 811 CA ILE A 59 -5.158 2.699 3.182 1.00 0.00 C ATOM 812 C ILE A 59 -5.874 3.742 3.982 1.00 0.00 C ATOM 813 O ILE A 59 -5.269 4.497 4.741 1.00 0.00 O ATOM 814 CB ILE A 59 -4.876 1.507 4.096 1.00 0.00 C ATOM 815 CG1 ILE A 59 -3.812 0.557 3.513 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.188 0.740 4.379 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.238 -0.200 2.261 1.00 0.00 C ATOM 0 H ILE A 59 -3.116 2.989 2.990 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.746 2.305 2.353 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.473 1.899 5.030 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.918 1.136 3.282 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.534 -0.167 4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.980 -0.108 5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.901 1.406 4.866 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.609 0.381 3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.422 -0.841 1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.112 -0.812 2.485 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.486 0.511 1.473 1.00 0.00 H new ATOM 829 N VAL A 60 -7.194 3.792 3.783 1.00 0.00 N ATOM 830 CA VAL A 60 -8.138 4.628 4.441 1.00 0.00 C ATOM 831 C VAL A 60 -9.178 3.565 4.675 1.00 0.00 C ATOM 832 O VAL A 60 -9.147 2.530 4.006 1.00 0.00 O ATOM 833 CB VAL A 60 -8.613 5.734 3.497 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.794 6.537 4.067 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.413 6.645 3.153 1.00 0.00 C ATOM 0 H VAL A 60 -7.643 3.188 3.094 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.814 5.175 5.327 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.993 5.271 2.586 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.088 7.307 3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.636 5.868 4.246 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.496 7.005 5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.739 7.438 2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.017 7.086 4.068 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.635 6.055 2.668 1.00 0.00 H new ATOM 845 N GLU A 61 -10.115 3.752 5.616 1.00 0.00 N ATOM 846 CA GLU A 61 -11.229 2.873 5.777 1.00 0.00 C ATOM 847 C GLU A 61 -12.076 3.807 6.569 1.00 0.00 C ATOM 848 O GLU A 61 -11.573 4.843 7.008 1.00 0.00 O ATOM 849 CB GLU A 61 -10.924 1.518 6.466 1.00 0.00 C ATOM 850 CG GLU A 61 -12.113 0.543 6.554 1.00 0.00 C ATOM 851 CD GLU A 61 -11.623 -0.821 7.042 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.165 -0.900 8.214 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.703 -1.800 6.254 1.00 0.00 O ATOM 0 H GLU A 61 -10.100 4.528 6.278 1.00 0.00 H new ATOM 0 HA GLU A 61 -11.663 2.480 4.858 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.113 1.029 5.926 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -10.562 1.715 7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -12.868 0.935 7.236 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.587 0.442 5.578 1.00 0.00 H new ATOM 860 N GLY A 62 -13.391 3.521 6.653 1.00 0.00 N ATOM 861 CA GLY A 62 -14.396 4.547 6.816 1.00 0.00 C ATOM 862 C GLY A 62 -14.600 5.108 5.438 1.00 0.00 C ATOM 863 O GLY A 62 -14.776 6.308 5.249 1.00 0.00 O ATOM 0 H GLY A 62 -13.767 2.574 6.608 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.322 4.133 7.216 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.065 5.318 7.512 1.00 0.00 H new ATOM 867 N GLU A 63 -14.509 4.211 4.438 1.00 0.00 N ATOM 868 CA GLU A 63 -14.387 4.477 3.044 1.00 0.00 C ATOM 869 C GLU A 63 -14.372 3.028 2.641 1.00 0.00 C ATOM 870 O GLU A 63 -14.715 2.178 3.467 1.00 0.00 O ATOM 871 CB GLU A 63 -13.074 5.212 2.640 1.00 0.00 C ATOM 872 CG GLU A 63 -13.069 5.867 1.244 1.00 0.00 C ATOM 873 CD GLU A 63 -14.122 6.973 1.178 1.00 0.00 C ATOM 874 OE1 GLU A 63 -13.982 7.970 1.936 1.00 0.00 O ATOM 875 OE2 GLU A 63 -15.080 6.837 0.372 1.00 0.00 O ATOM 0 H GLU A 63 -14.523 3.209 4.630 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.134 5.138 2.604 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -12.870 5.983 3.382 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -12.252 4.498 2.688 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -12.083 6.280 1.031 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -13.271 5.116 0.481 1.00 0.00 H new ATOM 882 N LYS A 64 -13.942 2.693 1.419 1.00 0.00 N ATOM 883 CA LYS A 64 -13.873 1.355 0.918 1.00 0.00 C ATOM 884 C LYS A 64 -12.834 1.615 -0.126 1.00 0.00 C ATOM 885 O LYS A 64 -12.270 2.710 -0.131 1.00 0.00 O ATOM 886 CB LYS A 64 -15.193 0.827 0.282 1.00 0.00 C ATOM 887 CG LYS A 64 -15.286 -0.711 0.164 1.00 0.00 C ATOM 888 CD LYS A 64 -16.585 -1.221 -0.489 1.00 0.00 C ATOM 889 CE LYS A 64 -16.804 -0.803 -1.956 1.00 0.00 C ATOM 890 NZ LYS A 64 -15.699 -1.252 -2.840 1.00 0.00 N ATOM 0 H LYS A 64 -13.625 3.388 0.742 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.673 0.590 1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.034 1.183 0.877 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.299 1.261 -0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.436 -1.071 -0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.199 -1.146 1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.594 -2.310 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -17.430 -0.866 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -17.745 -1.220 -2.314 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.894 0.282 -2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.906 -0.978 -3.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -14.809 -0.807 -2.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.606 -2.286 -2.782 1.00 0.00 H new ATOM 904 N CYS A 65 -12.588 0.659 -1.037 1.00 0.00 N ATOM 905 CA CYS A 65 -11.636 0.719 -2.120 1.00 0.00 C ATOM 906 C CYS A 65 -12.215 1.671 -3.132 1.00 0.00 C ATOM 907 O CYS A 65 -13.420 1.646 -3.387 1.00 0.00 O ATOM 908 CB CYS A 65 -11.387 -0.733 -2.644 1.00 0.00 C ATOM 909 SG CYS A 65 -10.519 -1.066 -4.226 1.00 0.00 S ATOM 0 H CYS A 65 -13.091 -0.228 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.653 1.094 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.831 -1.256 -1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.363 -1.212 -2.715 1.00 0.00 H new ATOM 914 N HIS A 66 -11.354 2.592 -3.636 1.00 0.00 N ATOM 915 CA HIS A 66 -11.717 3.819 -4.306 1.00 0.00 C ATOM 916 C HIS A 66 -12.564 4.649 -3.402 1.00 0.00 C ATOM 917 O HIS A 66 -12.238 4.824 -2.230 1.00 0.00 O ATOM 918 CB HIS A 66 -12.227 3.657 -5.753 1.00 0.00 C ATOM 919 CG HIS A 66 -11.117 3.124 -6.615 1.00 0.00 C ATOM 920 ND1 HIS A 66 -10.059 3.913 -6.975 1.00 0.00 N ATOM 921 CD2 HIS A 66 -10.823 1.861 -7.006 1.00 0.00 C ATOM 922 CE1 HIS A 66 -9.146 3.153 -7.559 1.00 0.00 C ATOM 923 NE2 HIS A 66 -9.586 1.902 -7.592 1.00 0.00 N ATOM 0 H HIS A 66 -10.343 2.471 -3.571 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.802 4.381 -4.493 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.079 2.978 -5.776 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -12.573 4.616 -6.138 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -11.446 0.988 -6.880 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.198 3.496 -7.946 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -9.087 1.105 -7.987 1.00 0.00 H new ATOM 932 N SER A 67 -13.679 5.171 -3.916 1.00 0.00 N ATOM 933 CA SER A 67 -14.627 5.943 -3.151 1.00 0.00 C ATOM 934 C SER A 67 -15.540 5.005 -2.329 1.00 0.00 C ATOM 935 O SER A 67 -16.769 5.056 -2.438 1.00 0.00 O ATOM 936 CB SER A 67 -15.523 6.795 -4.070 1.00 0.00 C ATOM 937 OG SER A 67 -14.712 7.497 -5.006 1.00 0.00 O ATOM 0 H SER A 67 -13.942 5.060 -4.895 1.00 0.00 H new ATOM 0 HA SER A 67 -14.056 6.596 -2.491 1.00 0.00 H new ATOM 0 HB2 SER A 67 -16.234 6.157 -4.595 1.00 0.00 H new ATOM 0 HB3 SER A 67 -16.105 7.500 -3.476 1.00 0.00 H new ATOM 0 HG SER A 67 -15.282 8.038 -5.592 1.00 0.00 H new HETATM 943 N NH2 A 68 -14.911 4.129 -1.499 1.00 0.00 N TER 946 NH2 A 68