USER MOD reduce.3.24.130724 H: found=0, std=0, add=538, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 535 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 TYR OH : rot 46:sc= 1.14 USER MOD Set 1.2: A 36 SER OG : rot 85:sc= 2.64 USER MOD Set 2.1: A 29 HIS : no HE2:sc= -0.489 K(o=0.72,f=-1!) USER MOD Set 2.2: A 61 THR OG1 : rot 69:sc= 1.21 USER MOD Set 3.1: A 21 LYS NZ :NH3+ -169:sc= 1.02 (180deg=0) USER MOD Set 3.2: A 25 SER OG : rot -110:sc= 0.831 USER MOD Set 4.1: A 14 THR OG1 : rot 180:sc= 0.0798 USER MOD Set 4.2: A 15 CYS SG : rot 55:sc= 0.0794 USER MOD Single : A 13 MET CE :methyl 166:sc= -0.748 (180deg=-0.918) USER MOD Single : A 17 SER OG : rot 180:sc= 0.162 USER MOD Single : A 18 CYS SG : rot 95:sc= 0.964 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.182 F(o=-1.3,f=-0.18) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -21:sc= 0.858 USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= 0.988 (180deg=0.896) USER MOD Single : A 35 CYS SG : rot 11:sc= -0.195 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0342 USER MOD Single : A 42 ASN : amide:sc= 0.497 K(o=0.5,f=-2.4!) USER MOD Single : A 43 LYS NZ :NH3+ -143:sc= 0.925 (180deg=-3.84!) USER MOD Single : A 45 HIS : no HE2:sc= -1.28 X(o=-1.3,f=-1.5) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 173:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 1.12 K(o=1.1,f=-4.9!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -83:sc= 0.352 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 9.041 -5.525 3.379 1.00 0.94 N ATOM 47 CA VAL A 5 8.442 -4.262 3.800 1.00 0.92 C ATOM 48 C VAL A 5 8.508 -3.234 2.660 1.00 0.93 C ATOM 49 O VAL A 5 9.342 -2.330 2.668 1.00 1.61 O ATOM 50 CB VAL A 5 9.086 -3.745 5.102 1.00 1.25 C ATOM 51 CG1 VAL A 5 8.309 -2.534 5.644 1.00 1.56 C ATOM 52 CG2 VAL A 5 9.103 -4.833 6.185 1.00 2.66 C ATOM 0 HA VAL A 5 7.389 -4.430 4.025 1.00 0.92 H new ATOM 0 HB VAL A 5 10.110 -3.457 4.862 1.00 1.25 H new ATOM 0 HG11 VAL A 5 8.778 -2.183 6.563 1.00 1.56 H new ATOM 0 HG12 VAL A 5 8.318 -1.734 4.903 1.00 1.56 H new ATOM 0 HG13 VAL A 5 7.279 -2.825 5.850 1.00 1.56 H new ATOM 0 HG21 VAL A 5 9.563 -4.438 7.091 1.00 2.66 H new ATOM 0 HG22 VAL A 5 8.082 -5.145 6.403 1.00 2.66 H new ATOM 0 HG23 VAL A 5 9.676 -5.690 5.831 1.00 2.66 H new ATOM 62 N LEU A 6 7.639 -3.379 1.658 1.00 0.88 N ATOM 63 CA LEU A 6 7.575 -2.480 0.519 1.00 0.87 C ATOM 64 C LEU A 6 6.917 -1.175 0.956 1.00 0.83 C ATOM 65 O LEU A 6 5.832 -1.202 1.542 1.00 1.10 O ATOM 66 CB LEU A 6 6.774 -3.134 -0.617 1.00 0.99 C ATOM 67 CG LEU A 6 6.702 -2.294 -1.905 1.00 1.15 C ATOM 68 CD1 LEU A 6 8.056 -2.225 -2.618 1.00 1.62 C ATOM 69 CD2 LEU A 6 5.659 -2.902 -2.850 1.00 2.23 C ATOM 0 H LEU A 6 6.955 -4.135 1.620 1.00 0.88 H new ATOM 0 HA LEU A 6 8.580 -2.271 0.153 1.00 0.87 H new ATOM 0 HB2 LEU A 6 7.221 -4.100 -0.852 1.00 0.99 H new ATOM 0 HB3 LEU A 6 5.760 -3.328 -0.266 1.00 0.99 H new ATOM 0 HG LEU A 6 6.419 -1.279 -1.628 1.00 1.15 H new ATOM 0 HD11 LEU A 6 7.961 -1.623 -3.522 1.00 1.62 H new ATOM 0 HD12 LEU A 6 8.793 -1.771 -1.956 1.00 1.62 H new ATOM 0 HD13 LEU A 6 8.378 -3.231 -2.885 1.00 1.62 H new ATOM 0 HD21 LEU A 6 5.606 -2.309 -3.763 1.00 2.23 H new ATOM 0 HD22 LEU A 6 5.944 -3.924 -3.097 1.00 2.23 H new ATOM 0 HD23 LEU A 6 4.684 -2.905 -2.362 1.00 2.23 H new ATOM 81 N GLU A 7 7.554 -0.050 0.616 1.00 0.71 N ATOM 82 CA GLU A 7 6.945 1.264 0.646 1.00 0.69 C ATOM 83 C GLU A 7 6.617 1.668 -0.791 1.00 0.78 C ATOM 84 O GLU A 7 7.324 1.285 -1.722 1.00 1.24 O ATOM 85 CB GLU A 7 7.906 2.288 1.251 1.00 0.75 C ATOM 86 CG GLU A 7 8.352 1.982 2.687 1.00 0.73 C ATOM 87 CD GLU A 7 8.975 3.230 3.290 1.00 1.04 C ATOM 88 OE1 GLU A 7 9.776 3.884 2.585 1.00 2.04 O ATOM 89 OE2 GLU A 7 8.506 3.692 4.355 1.00 1.95 O ATOM 0 H GLU A 7 8.526 -0.038 0.308 1.00 0.71 H new ATOM 0 HA GLU A 7 6.043 1.235 1.257 1.00 0.69 H new ATOM 0 HB2 GLU A 7 8.790 2.354 0.617 1.00 0.75 H new ATOM 0 HB3 GLU A 7 7.428 3.268 1.235 1.00 0.75 H new ATOM 0 HG2 GLU A 7 7.499 1.661 3.285 1.00 0.73 H new ATOM 0 HG3 GLU A 7 9.071 1.163 2.691 1.00 0.73 H new ATOM 96 N LEU A 8 5.565 2.462 -0.964 1.00 0.57 N ATOM 97 CA LEU A 8 5.195 3.077 -2.225 1.00 0.62 C ATOM 98 C LEU A 8 4.645 4.462 -1.902 1.00 0.66 C ATOM 99 O LEU A 8 3.714 4.582 -1.104 1.00 0.67 O ATOM 100 CB LEU A 8 4.171 2.223 -2.999 1.00 0.58 C ATOM 101 CG LEU A 8 3.143 1.486 -2.122 1.00 0.63 C ATOM 102 CD1 LEU A 8 1.763 1.440 -2.784 1.00 1.27 C ATOM 103 CD2 LEU A 8 3.590 0.046 -1.858 1.00 1.64 C ATOM 0 H LEU A 8 4.929 2.700 -0.203 1.00 0.57 H new ATOM 0 HA LEU A 8 6.064 3.155 -2.878 1.00 0.62 H new ATOM 0 HB2 LEU A 8 3.636 2.868 -3.696 1.00 0.58 H new ATOM 0 HB3 LEU A 8 4.711 1.488 -3.596 1.00 0.58 H new ATOM 0 HG LEU A 8 3.077 2.041 -1.186 1.00 0.63 H new ATOM 0 HD11 LEU A 8 1.065 0.912 -2.134 1.00 1.27 H new ATOM 0 HD12 LEU A 8 1.405 2.456 -2.951 1.00 1.27 H new ATOM 0 HD13 LEU A 8 1.835 0.919 -3.739 1.00 1.27 H new ATOM 0 HD21 LEU A 8 2.849 -0.457 -1.236 1.00 1.64 H new ATOM 0 HD22 LEU A 8 3.688 -0.484 -2.805 1.00 1.64 H new ATOM 0 HD23 LEU A 8 4.551 0.052 -1.344 1.00 1.64 H new ATOM 115 N VAL A 9 5.216 5.519 -2.490 1.00 0.86 N ATOM 116 CA VAL A 9 4.554 6.818 -2.445 1.00 0.90 C ATOM 117 C VAL A 9 3.241 6.692 -3.219 1.00 0.87 C ATOM 118 O VAL A 9 3.235 6.105 -4.297 1.00 0.92 O ATOM 119 CB VAL A 9 5.468 7.952 -2.957 1.00 0.97 C ATOM 120 CG1 VAL A 9 4.705 9.115 -3.609 1.00 1.12 C ATOM 121 CG2 VAL A 9 6.274 8.528 -1.782 1.00 0.98 C ATOM 0 H VAL A 9 6.107 5.500 -2.987 1.00 0.86 H new ATOM 0 HA VAL A 9 4.332 7.100 -1.416 1.00 0.90 H new ATOM 0 HB VAL A 9 6.107 7.502 -3.717 1.00 0.97 H new ATOM 0 HG11 VAL A 9 5.413 9.873 -3.944 1.00 1.12 H new ATOM 0 HG12 VAL A 9 4.139 8.745 -4.464 1.00 1.12 H new ATOM 0 HG13 VAL A 9 4.021 9.554 -2.883 1.00 1.12 H new ATOM 0 HG21 VAL A 9 6.920 9.329 -2.142 1.00 0.98 H new ATOM 0 HG22 VAL A 9 5.590 8.923 -1.031 1.00 0.98 H new ATOM 0 HG23 VAL A 9 6.884 7.741 -1.339 1.00 0.98 H new ATOM 131 N VAL A 10 2.147 7.224 -2.677 1.00 0.89 N ATOM 132 CA VAL A 10 0.852 7.314 -3.333 1.00 0.94 C ATOM 133 C VAL A 10 0.387 8.765 -3.241 1.00 1.16 C ATOM 134 O VAL A 10 0.802 9.502 -2.350 1.00 2.08 O ATOM 135 CB VAL A 10 -0.187 6.373 -2.703 1.00 0.88 C ATOM 136 CG1 VAL A 10 -0.004 4.932 -3.168 1.00 1.26 C ATOM 137 CG2 VAL A 10 -0.131 6.385 -1.182 1.00 1.27 C ATOM 0 H VAL A 10 2.142 7.617 -1.736 1.00 0.89 H new ATOM 0 HA VAL A 10 0.954 7.002 -4.372 1.00 0.94 H new ATOM 0 HB VAL A 10 -1.155 6.750 -3.034 1.00 0.88 H new ATOM 0 HG11 VAL A 10 -0.758 4.300 -2.699 1.00 1.26 H new ATOM 0 HG12 VAL A 10 -0.112 4.883 -4.252 1.00 1.26 H new ATOM 0 HG13 VAL A 10 0.989 4.582 -2.886 1.00 1.26 H new ATOM 0 HG21 VAL A 10 -0.884 5.704 -0.785 1.00 1.27 H new ATOM 0 HG22 VAL A 10 0.857 6.065 -0.852 1.00 1.27 H new ATOM 0 HG23 VAL A 10 -0.326 7.394 -0.819 1.00 1.27 H new ATOM 147 N ARG A 11 -0.497 9.162 -4.151 1.00 0.64 N ATOM 148 CA ARG A 11 -1.236 10.412 -4.107 1.00 0.76 C ATOM 149 C ARG A 11 -2.667 10.077 -4.535 1.00 0.69 C ATOM 150 O ARG A 11 -2.949 8.919 -4.850 1.00 0.75 O ATOM 151 CB ARG A 11 -0.584 11.435 -5.045 1.00 1.13 C ATOM 152 CG ARG A 11 0.823 11.845 -4.581 1.00 1.66 C ATOM 153 CD ARG A 11 1.450 12.969 -5.426 1.00 2.16 C ATOM 154 NE ARG A 11 1.775 12.518 -6.793 1.00 2.41 N ATOM 155 CZ ARG A 11 0.889 12.375 -7.792 1.00 3.18 C ATOM 156 NH1 ARG A 11 -0.309 12.955 -7.710 1.00 3.82 N ATOM 157 NH2 ARG A 11 1.194 11.614 -8.846 1.00 4.43 N ATOM 0 H ARG A 11 -0.725 8.598 -4.970 1.00 0.64 H new ATOM 0 HA ARG A 11 -1.235 10.857 -3.112 1.00 0.76 H new ATOM 0 HB2 ARG A 11 -0.524 11.016 -6.049 1.00 1.13 H new ATOM 0 HB3 ARG A 11 -1.216 12.321 -5.106 1.00 1.13 H new ATOM 0 HG2 ARG A 11 0.773 12.169 -3.541 1.00 1.66 H new ATOM 0 HG3 ARG A 11 1.475 10.972 -4.612 1.00 1.66 H new ATOM 0 HD2 ARG A 11 0.761 13.812 -5.477 1.00 2.16 H new ATOM 0 HD3 ARG A 11 2.356 13.327 -4.937 1.00 2.16 H new ATOM 0 HE ARG A 11 2.750 12.297 -6.995 1.00 2.41 H new ATOM 0 HH11 ARG A 11 -0.553 13.508 -6.888 1.00 3.82 H new ATOM 0 HH12 ARG A 11 -0.981 12.846 -8.469 1.00 3.82 H new ATOM 0 HH21 ARG A 11 2.098 11.143 -8.891 1.00 4.43 H new ATOM 0 HH22 ARG A 11 0.523 11.503 -9.606 1.00 4.43 H new ATOM 171 N GLY A 12 -3.562 11.068 -4.522 1.00 0.89 N ATOM 172 CA GLY A 12 -4.958 10.898 -4.909 1.00 1.11 C ATOM 173 C GLY A 12 -5.870 10.618 -3.713 1.00 1.08 C ATOM 174 O GLY A 12 -7.091 10.624 -3.854 1.00 1.36 O ATOM 0 H GLY A 12 -3.331 12.020 -4.239 1.00 0.89 H new ATOM 0 HA2 GLY A 12 -5.301 11.797 -5.420 1.00 1.11 H new ATOM 0 HA3 GLY A 12 -5.036 10.077 -5.621 1.00 1.11 H new ATOM 178 N MET A 13 -5.301 10.375 -2.528 1.00 0.99 N ATOM 179 CA MET A 13 -6.087 10.163 -1.324 1.00 1.12 C ATOM 180 C MET A 13 -6.764 11.468 -0.898 1.00 1.37 C ATOM 181 O MET A 13 -6.294 12.561 -1.211 1.00 2.20 O ATOM 182 CB MET A 13 -5.218 9.639 -0.171 1.00 1.14 C ATOM 183 CG MET A 13 -4.450 8.351 -0.503 1.00 1.27 C ATOM 184 SD MET A 13 -2.877 8.549 -1.379 1.00 2.89 S ATOM 185 CE MET A 13 -1.905 9.400 -0.115 1.00 2.04 C ATOM 0 H MET A 13 -4.293 10.321 -2.384 1.00 0.99 H new ATOM 0 HA MET A 13 -6.845 9.413 -1.553 1.00 1.12 H new ATOM 0 HB2 MET A 13 -4.504 10.412 0.113 1.00 1.14 H new ATOM 0 HB3 MET A 13 -5.853 9.458 0.696 1.00 1.14 H new ATOM 0 HG2 MET A 13 -4.257 7.820 0.429 1.00 1.27 H new ATOM 0 HG3 MET A 13 -5.098 7.714 -1.105 1.00 1.27 H new ATOM 0 HE1 MET A 13 -0.851 9.377 -0.390 1.00 2.04 H new ATOM 0 HE2 MET A 13 -2.237 10.435 -0.036 1.00 2.04 H new ATOM 0 HE3 MET A 13 -2.041 8.902 0.845 1.00 2.04 H new ATOM 195 N THR A 14 -7.838 11.342 -0.121 1.00 1.25 N ATOM 196 CA THR A 14 -8.466 12.433 0.596 1.00 1.65 C ATOM 197 C THR A 14 -9.079 11.854 1.869 1.00 2.04 C ATOM 198 O THR A 14 -9.643 10.759 1.843 1.00 3.87 O ATOM 199 CB THR A 14 -9.503 13.145 -0.290 1.00 1.94 C ATOM 200 OG1 THR A 14 -10.113 14.188 0.446 1.00 2.68 O ATOM 201 CG2 THR A 14 -10.599 12.212 -0.819 1.00 2.16 C ATOM 0 H THR A 14 -8.304 10.447 0.027 1.00 1.25 H new ATOM 0 HA THR A 14 -7.735 13.195 0.866 1.00 1.65 H new ATOM 0 HB THR A 14 -8.960 13.529 -1.154 1.00 1.94 H new ATOM 0 HG1 THR A 14 -10.773 14.644 -0.118 1.00 2.68 H new ATOM 0 HG21 THR A 14 -11.295 12.781 -1.436 1.00 2.16 H new ATOM 0 HG22 THR A 14 -10.146 11.422 -1.418 1.00 2.16 H new ATOM 0 HG23 THR A 14 -11.136 11.769 0.020 1.00 2.16 H new ATOM 209 N CYS A 15 -8.963 12.602 2.971 1.00 1.38 N ATOM 210 CA CYS A 15 -9.569 12.314 4.267 1.00 1.64 C ATOM 211 C CYS A 15 -8.951 11.089 4.945 1.00 1.44 C ATOM 212 O CYS A 15 -8.452 10.169 4.296 1.00 1.84 O ATOM 213 CB CYS A 15 -11.098 12.181 4.165 1.00 2.13 C ATOM 214 SG CYS A 15 -11.830 13.695 3.497 1.00 2.73 S ATOM 0 H CYS A 15 -8.418 13.464 2.980 1.00 1.38 H new ATOM 0 HA CYS A 15 -9.351 13.172 4.903 1.00 1.64 H new ATOM 0 HB2 CYS A 15 -11.352 11.336 3.526 1.00 2.13 H new ATOM 0 HB3 CYS A 15 -11.516 11.973 5.150 1.00 2.13 H new ATOM 0 HG CYS A 15 -11.269 13.983 2.360 1.00 2.73 H new ATOM 220 N ALA A 16 -9.015 11.065 6.282 1.00 1.55 N ATOM 221 CA ALA A 16 -8.578 9.933 7.095 1.00 1.63 C ATOM 222 C ALA A 16 -9.175 8.626 6.565 1.00 1.59 C ATOM 223 O ALA A 16 -8.507 7.596 6.536 1.00 2.44 O ATOM 224 CB ALA A 16 -8.978 10.163 8.555 1.00 2.06 C ATOM 0 H ALA A 16 -9.377 11.843 6.833 1.00 1.55 H new ATOM 0 HA ALA A 16 -7.493 9.851 7.037 1.00 1.63 H new ATOM 0 HB1 ALA A 16 -8.651 9.317 9.159 1.00 2.06 H new ATOM 0 HB2 ALA A 16 -8.507 11.075 8.922 1.00 2.06 H new ATOM 0 HB3 ALA A 16 -10.061 10.261 8.624 1.00 2.06 H new ATOM 230 N SER A 17 -10.422 8.695 6.097 1.00 0.97 N ATOM 231 CA SER A 17 -11.116 7.652 5.371 1.00 0.76 C ATOM 232 C SER A 17 -10.182 6.853 4.457 1.00 0.68 C ATOM 233 O SER A 17 -10.148 5.630 4.534 1.00 0.58 O ATOM 234 CB SER A 17 -12.247 8.318 4.579 1.00 1.02 C ATOM 235 OG SER A 17 -12.760 9.408 5.331 1.00 1.95 O ATOM 0 H SER A 17 -10.998 9.527 6.225 1.00 0.97 H new ATOM 0 HA SER A 17 -11.520 6.924 6.075 1.00 0.76 H new ATOM 0 HB2 SER A 17 -11.876 8.667 3.615 1.00 1.02 H new ATOM 0 HB3 SER A 17 -13.038 7.597 4.374 1.00 1.02 H new ATOM 0 HG SER A 17 -13.483 9.840 4.830 1.00 1.95 H new ATOM 241 N CYS A 18 -9.405 7.521 3.596 1.00 0.82 N ATOM 242 CA CYS A 18 -8.569 6.802 2.638 1.00 0.71 C ATOM 243 C CYS A 18 -7.503 5.962 3.340 1.00 0.68 C ATOM 244 O CYS A 18 -7.189 4.865 2.884 1.00 0.67 O ATOM 245 CB CYS A 18 -7.932 7.754 1.625 1.00 0.67 C ATOM 246 SG CYS A 18 -9.133 8.127 0.328 1.00 0.98 S ATOM 0 H CYS A 18 -9.340 8.538 3.545 1.00 0.82 H new ATOM 0 HA CYS A 18 -9.222 6.121 2.092 1.00 0.71 H new ATOM 0 HB2 CYS A 18 -7.615 8.672 2.120 1.00 0.67 H new ATOM 0 HB3 CYS A 18 -7.040 7.301 1.192 1.00 0.67 H new ATOM 0 HG CYS A 18 -9.756 9.230 0.618 1.00 0.98 H new ATOM 252 N VAL A 19 -6.961 6.452 4.458 1.00 0.69 N ATOM 253 CA VAL A 19 -5.962 5.742 5.236 1.00 0.69 C ATOM 254 C VAL A 19 -6.529 4.384 5.632 1.00 0.72 C ATOM 255 O VAL A 19 -5.991 3.339 5.261 1.00 0.76 O ATOM 256 CB VAL A 19 -5.542 6.572 6.467 1.00 0.83 C ATOM 257 CG1 VAL A 19 -4.422 5.895 7.264 1.00 1.00 C ATOM 258 CG2 VAL A 19 -5.089 7.978 6.052 1.00 0.73 C ATOM 0 H VAL A 19 -7.211 7.362 4.846 1.00 0.69 H new ATOM 0 HA VAL A 19 -5.062 5.587 4.640 1.00 0.69 H new ATOM 0 HB VAL A 19 -6.422 6.646 7.107 1.00 0.83 H new ATOM 0 HG11 VAL A 19 -4.159 6.515 8.121 1.00 1.00 H new ATOM 0 HG12 VAL A 19 -4.762 4.920 7.612 1.00 1.00 H new ATOM 0 HG13 VAL A 19 -3.547 5.768 6.626 1.00 1.00 H new ATOM 0 HG21 VAL A 19 -4.798 8.543 6.938 1.00 0.73 H new ATOM 0 HG22 VAL A 19 -4.238 7.901 5.375 1.00 0.73 H new ATOM 0 HG23 VAL A 19 -5.908 8.490 5.548 1.00 0.73 H new ATOM 268 N HIS A 20 -7.648 4.412 6.361 1.00 0.79 N ATOM 269 CA HIS A 20 -8.275 3.207 6.855 1.00 0.89 C ATOM 270 C HIS A 20 -8.775 2.364 5.680 1.00 0.91 C ATOM 271 O HIS A 20 -8.762 1.138 5.767 1.00 1.01 O ATOM 272 CB HIS A 20 -9.319 3.584 7.924 1.00 1.00 C ATOM 273 CG HIS A 20 -10.736 3.125 7.709 1.00 1.08 C ATOM 274 ND1 HIS A 20 -11.516 3.349 6.607 1.00 1.54 N flip ATOM 275 CD2 HIS A 20 -11.548 2.605 8.688 1.00 0.95 C flip ATOM 276 CE1 HIS A 20 -12.815 2.939 6.901 1.00 1.64 C flip ATOM 277 NE2 HIS A 20 -12.781 2.506 8.169 1.00 1.28 N flip ATOM 0 H HIS A 20 -8.134 5.271 6.618 1.00 0.79 H new ATOM 0 HA HIS A 20 -7.569 2.555 7.370 1.00 0.89 H new ATOM 0 HB2 HIS A 20 -8.979 3.186 8.880 1.00 1.00 H new ATOM 0 HB3 HIS A 20 -9.328 4.670 8.016 1.00 1.00 H new ATOM 0 HD2 HIS A 20 -11.249 2.328 9.688 1.00 0.95 H new ATOM 0 HE1 HIS A 20 -13.671 2.965 6.244 1.00 1.64 H new ATOM 0 HE2 HIS A 20 -13.590 2.147 8.675 1.00 1.28 H new ATOM 285 N LYS A 21 -9.186 3.000 4.570 1.00 0.84 N ATOM 286 CA LYS A 21 -9.614 2.275 3.387 1.00 0.93 C ATOM 287 C LYS A 21 -8.453 1.402 2.960 1.00 1.00 C ATOM 288 O LYS A 21 -8.603 0.192 2.876 1.00 1.36 O ATOM 289 CB LYS A 21 -10.023 3.202 2.224 1.00 0.86 C ATOM 290 CG LYS A 21 -11.004 2.557 1.225 1.00 1.06 C ATOM 291 CD LYS A 21 -10.570 1.162 0.738 1.00 1.78 C ATOM 292 CE LYS A 21 -11.386 0.677 -0.470 1.00 2.21 C ATOM 293 NZ LYS A 21 -11.181 -0.765 -0.751 1.00 4.03 N ATOM 0 H LYS A 21 -9.227 4.015 4.479 1.00 0.84 H new ATOM 0 HA LYS A 21 -10.501 1.692 3.633 1.00 0.93 H new ATOM 0 HB2 LYS A 21 -10.478 4.104 2.634 1.00 0.86 H new ATOM 0 HB3 LYS A 21 -9.126 3.513 1.688 1.00 0.86 H new ATOM 0 HG2 LYS A 21 -11.985 2.479 1.693 1.00 1.06 H new ATOM 0 HG3 LYS A 21 -11.114 3.214 0.363 1.00 1.06 H new ATOM 0 HD2 LYS A 21 -9.513 1.187 0.472 1.00 1.78 H new ATOM 0 HD3 LYS A 21 -10.676 0.447 1.554 1.00 1.78 H new ATOM 0 HE2 LYS A 21 -12.445 0.861 -0.287 1.00 2.21 H new ATOM 0 HE3 LYS A 21 -11.108 1.258 -1.349 1.00 2.21 H new ATOM 0 HZ1 LYS A 21 -11.599 -1.002 -1.674 1.00 4.03 H new ATOM 0 HZ2 LYS A 21 -10.162 -0.974 -0.768 1.00 4.03 H new ATOM 0 HZ3 LYS A 21 -11.638 -1.332 -0.009 1.00 4.03 H new ATOM 307 N ILE A 22 -7.310 2.017 2.672 1.00 0.66 N ATOM 308 CA ILE A 22 -6.180 1.327 2.085 1.00 0.51 C ATOM 309 C ILE A 22 -5.774 0.217 3.041 1.00 0.49 C ATOM 310 O ILE A 22 -5.745 -0.944 2.640 1.00 0.49 O ATOM 311 CB ILE A 22 -5.028 2.296 1.769 1.00 0.43 C ATOM 312 CG1 ILE A 22 -5.420 3.280 0.664 1.00 0.39 C ATOM 313 CG2 ILE A 22 -3.848 1.482 1.242 1.00 0.48 C ATOM 314 CD1 ILE A 22 -4.561 4.549 0.647 1.00 0.65 C ATOM 0 H ILE A 22 -7.147 3.009 2.842 1.00 0.66 H new ATOM 0 HA ILE A 22 -6.453 0.891 1.124 1.00 0.51 H new ATOM 0 HB ILE A 22 -4.783 2.845 2.678 1.00 0.43 H new ATOM 0 HG12 ILE A 22 -5.338 2.782 -0.302 1.00 0.39 H new ATOM 0 HG13 ILE A 22 -6.466 3.560 0.791 1.00 0.39 H new ATOM 0 HG21 ILE A 22 -3.019 2.151 1.011 1.00 0.48 H new ATOM 0 HG22 ILE A 22 -3.535 0.763 1.999 1.00 0.48 H new ATOM 0 HG23 ILE A 22 -4.147 0.950 0.339 1.00 0.48 H new ATOM 0 HD11 ILE A 22 -4.893 5.202 -0.160 1.00 0.65 H new ATOM 0 HD12 ILE A 22 -4.662 5.069 1.599 1.00 0.65 H new ATOM 0 HD13 ILE A 22 -3.517 4.279 0.490 1.00 0.65 H new ATOM 326 N GLU A 23 -5.543 0.579 4.306 1.00 0.52 N ATOM 327 CA GLU A 23 -5.200 -0.361 5.363 1.00 0.52 C ATOM 328 C GLU A 23 -6.133 -1.578 5.310 1.00 0.44 C ATOM 329 O GLU A 23 -5.703 -2.710 5.080 1.00 0.44 O ATOM 330 CB GLU A 23 -5.259 0.379 6.711 1.00 0.62 C ATOM 331 CG GLU A 23 -4.249 -0.123 7.751 1.00 1.11 C ATOM 332 CD GLU A 23 -4.474 -1.578 8.164 1.00 3.00 C ATOM 333 OE1 GLU A 23 -5.665 -1.947 8.260 1.00 4.23 O ATOM 334 OE2 GLU A 23 -3.465 -2.292 8.365 1.00 4.08 O ATOM 0 H GLU A 23 -5.591 1.547 4.623 1.00 0.52 H new ATOM 0 HA GLU A 23 -4.188 -0.744 5.231 1.00 0.52 H new ATOM 0 HB2 GLU A 23 -5.086 1.441 6.537 1.00 0.62 H new ATOM 0 HB3 GLU A 23 -6.264 0.282 7.122 1.00 0.62 H new ATOM 0 HG2 GLU A 23 -3.242 -0.019 7.348 1.00 1.11 H new ATOM 0 HG3 GLU A 23 -4.305 0.511 8.636 1.00 1.11 H new ATOM 341 N SER A 24 -7.437 -1.318 5.413 1.00 0.41 N ATOM 342 CA SER A 24 -8.434 -2.376 5.468 1.00 0.43 C ATOM 343 C SER A 24 -8.376 -3.211 4.185 1.00 0.44 C ATOM 344 O SER A 24 -8.339 -4.442 4.215 1.00 0.61 O ATOM 345 CB SER A 24 -9.819 -1.754 5.688 1.00 0.50 C ATOM 346 OG SER A 24 -10.812 -2.754 5.794 1.00 1.41 O ATOM 0 H SER A 24 -7.824 -0.376 5.460 1.00 0.41 H new ATOM 0 HA SER A 24 -8.229 -3.046 6.303 1.00 0.43 H new ATOM 0 HB2 SER A 24 -9.810 -1.148 6.594 1.00 0.50 H new ATOM 0 HB3 SER A 24 -10.057 -1.086 4.860 1.00 0.50 H new ATOM 0 HG SER A 24 -11.686 -2.334 5.935 1.00 1.41 H new ATOM 352 N SER A 25 -8.330 -2.514 3.049 1.00 0.40 N ATOM 353 CA SER A 25 -8.362 -3.080 1.716 1.00 0.47 C ATOM 354 C SER A 25 -7.164 -4.011 1.540 1.00 0.44 C ATOM 355 O SER A 25 -7.300 -5.052 0.909 1.00 0.64 O ATOM 356 CB SER A 25 -8.394 -1.939 0.686 1.00 0.65 C ATOM 357 OG SER A 25 -9.002 -2.312 -0.539 1.00 0.94 O ATOM 0 H SER A 25 -8.267 -1.496 3.042 1.00 0.40 H new ATOM 0 HA SER A 25 -9.260 -3.678 1.562 1.00 0.47 H new ATOM 0 HB2 SER A 25 -8.933 -1.091 1.109 1.00 0.65 H new ATOM 0 HB3 SER A 25 -7.375 -1.604 0.492 1.00 0.65 H new ATOM 0 HG SER A 25 -8.320 -2.360 -1.241 1.00 0.94 H new ATOM 363 N LEU A 26 -6.015 -3.652 2.117 1.00 0.36 N ATOM 364 CA LEU A 26 -4.837 -4.495 2.138 1.00 0.42 C ATOM 365 C LEU A 26 -5.013 -5.698 3.053 1.00 0.45 C ATOM 366 O LEU A 26 -4.749 -6.817 2.623 1.00 0.55 O ATOM 367 CB LEU A 26 -3.611 -3.707 2.602 1.00 0.62 C ATOM 368 CG LEU A 26 -2.723 -3.121 1.501 1.00 0.94 C ATOM 369 CD1 LEU A 26 -2.482 -4.013 0.279 1.00 1.76 C ATOM 370 CD2 LEU A 26 -3.214 -1.744 1.079 1.00 2.16 C ATOM 0 H LEU A 26 -5.884 -2.756 2.586 1.00 0.36 H new ATOM 0 HA LEU A 26 -4.691 -4.847 1.117 1.00 0.42 H new ATOM 0 HB2 LEU A 26 -3.951 -2.890 3.238 1.00 0.62 H new ATOM 0 HB3 LEU A 26 -2.999 -4.361 3.223 1.00 0.62 H new ATOM 0 HG LEU A 26 -1.742 -3.042 1.969 1.00 0.94 H new ATOM 0 HD11 LEU A 26 -1.840 -3.492 -0.431 1.00 1.76 H new ATOM 0 HD12 LEU A 26 -1.999 -4.938 0.593 1.00 1.76 H new ATOM 0 HD13 LEU A 26 -3.435 -4.245 -0.196 1.00 1.76 H new ATOM 0 HD21 LEU A 26 -2.566 -1.351 0.296 1.00 2.16 H new ATOM 0 HD22 LEU A 26 -4.233 -1.821 0.701 1.00 2.16 H new ATOM 0 HD23 LEU A 26 -3.195 -1.072 1.937 1.00 2.16 H new ATOM 382 N THR A 27 -5.396 -5.485 4.316 1.00 0.46 N ATOM 383 CA THR A 27 -5.442 -6.576 5.291 1.00 0.58 C ATOM 384 C THR A 27 -6.256 -7.771 4.778 1.00 0.74 C ATOM 385 O THR A 27 -5.973 -8.911 5.133 1.00 1.83 O ATOM 386 CB THR A 27 -5.962 -6.083 6.647 1.00 0.79 C ATOM 387 OG1 THR A 27 -7.238 -5.489 6.511 1.00 1.05 O ATOM 388 CG2 THR A 27 -4.977 -5.115 7.314 1.00 0.88 C ATOM 0 H THR A 27 -5.676 -4.576 4.683 1.00 0.46 H new ATOM 0 HA THR A 27 -4.420 -6.927 5.433 1.00 0.58 H new ATOM 0 HB THR A 27 -6.056 -6.953 7.297 1.00 0.79 H new ATOM 0 HG1 THR A 27 -7.375 -5.217 5.579 1.00 1.05 H new ATOM 0 HG21 THR A 27 -5.381 -4.788 8.272 1.00 0.88 H new ATOM 0 HG22 THR A 27 -4.024 -5.619 7.475 1.00 0.88 H new ATOM 0 HG23 THR A 27 -4.825 -4.249 6.670 1.00 0.88 H new ATOM 396 N LYS A 28 -7.251 -7.522 3.918 1.00 1.13 N ATOM 397 CA LYS A 28 -8.069 -8.576 3.337 1.00 1.18 C ATOM 398 C LYS A 28 -7.445 -9.280 2.117 1.00 1.36 C ATOM 399 O LYS A 28 -8.169 -10.006 1.428 1.00 2.14 O ATOM 400 CB LYS A 28 -9.457 -8.012 3.019 1.00 1.39 C ATOM 401 CG LYS A 28 -9.438 -6.953 1.908 1.00 1.36 C ATOM 402 CD LYS A 28 -10.744 -6.913 1.106 1.00 2.26 C ATOM 403 CE LYS A 28 -10.713 -7.843 -0.119 1.00 1.99 C ATOM 404 NZ LYS A 28 -10.481 -9.260 0.229 1.00 3.26 N ATOM 0 H LYS A 28 -7.506 -6.584 3.610 1.00 1.13 H new ATOM 0 HA LYS A 28 -8.145 -9.367 4.084 1.00 1.18 H new ATOM 0 HB2 LYS A 28 -10.115 -8.829 2.723 1.00 1.39 H new ATOM 0 HB3 LYS A 28 -9.880 -7.574 3.923 1.00 1.39 H new ATOM 0 HG2 LYS A 28 -9.257 -5.973 2.349 1.00 1.36 H new ATOM 0 HG3 LYS A 28 -8.607 -7.156 1.232 1.00 1.36 H new ATOM 0 HD2 LYS A 28 -11.573 -7.198 1.754 1.00 2.26 H new ATOM 0 HD3 LYS A 28 -10.933 -5.891 0.777 1.00 2.26 H new ATOM 0 HE2 LYS A 28 -11.658 -7.758 -0.655 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -9.929 -7.510 -0.800 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -10.622 -9.852 -0.614 1.00 3.26 H new ATOM 0 HZ2 LYS A 28 -9.508 -9.377 0.576 1.00 3.26 H new ATOM 0 HZ3 LYS A 28 -11.150 -9.549 0.971 1.00 3.26 H new ATOM 418 N HIS A 29 -6.166 -9.056 1.794 1.00 0.89 N ATOM 419 CA HIS A 29 -5.419 -9.892 0.854 1.00 1.00 C ATOM 420 C HIS A 29 -4.744 -11.040 1.614 1.00 1.21 C ATOM 421 O HIS A 29 -4.858 -11.150 2.831 1.00 2.41 O ATOM 422 CB HIS A 29 -4.384 -9.048 0.091 1.00 0.97 C ATOM 423 CG HIS A 29 -4.938 -8.307 -1.095 1.00 0.99 C ATOM 424 ND1 HIS A 29 -4.804 -8.672 -2.417 1.00 1.64 N ATOM 425 CD2 HIS A 29 -5.530 -7.076 -1.066 1.00 0.92 C ATOM 426 CE1 HIS A 29 -5.323 -7.683 -3.163 1.00 2.03 C ATOM 427 NE2 HIS A 29 -5.796 -6.699 -2.382 1.00 1.67 N ATOM 0 H HIS A 29 -5.620 -8.286 2.180 1.00 0.89 H new ATOM 0 HA HIS A 29 -6.106 -10.316 0.122 1.00 1.00 H new ATOM 0 HB2 HIS A 29 -3.942 -8.328 0.780 1.00 0.97 H new ATOM 0 HB3 HIS A 29 -3.579 -9.701 -0.247 1.00 0.97 H new ATOM 0 HD1 HIS A 29 -4.387 -9.535 -2.765 1.00 1.64 H new ATOM 0 HD2 HIS A 29 -5.752 -6.498 -0.181 1.00 0.92 H new ATOM 0 HE1 HIS A 29 -5.355 -7.680 -4.243 1.00 2.03 H new ATOM 435 N ARG A 30 -4.045 -11.917 0.888 1.00 1.29 N ATOM 436 CA ARG A 30 -3.131 -12.886 1.481 1.00 1.37 C ATOM 437 C ARG A 30 -1.801 -12.185 1.775 1.00 1.33 C ATOM 438 O ARG A 30 -1.491 -11.158 1.174 1.00 2.82 O ATOM 439 CB ARG A 30 -2.913 -14.059 0.511 1.00 2.03 C ATOM 440 CG ARG A 30 -3.971 -15.165 0.630 1.00 2.68 C ATOM 441 CD ARG A 30 -5.411 -14.665 0.466 1.00 3.44 C ATOM 442 NE ARG A 30 -6.350 -15.798 0.417 1.00 4.14 N ATOM 443 CZ ARG A 30 -7.686 -15.701 0.505 1.00 5.54 C ATOM 444 NH1 ARG A 30 -8.259 -14.502 0.658 1.00 6.63 N ATOM 445 NH2 ARG A 30 -8.441 -16.804 0.440 1.00 6.44 N ATOM 0 H ARG A 30 -4.100 -11.972 -0.129 1.00 1.29 H new ATOM 0 HA ARG A 30 -3.551 -13.279 2.407 1.00 1.37 H new ATOM 0 HB2 ARG A 30 -2.912 -13.678 -0.510 1.00 2.03 H new ATOM 0 HB3 ARG A 30 -1.928 -14.490 0.692 1.00 2.03 H new ATOM 0 HG2 ARG A 30 -3.773 -15.927 -0.124 1.00 2.68 H new ATOM 0 HG3 ARG A 30 -3.872 -15.646 1.603 1.00 2.68 H new ATOM 0 HD2 ARG A 30 -5.670 -14.007 1.295 1.00 3.44 H new ATOM 0 HD3 ARG A 30 -5.495 -14.076 -0.447 1.00 3.44 H new ATOM 0 HE ARG A 30 -5.954 -16.731 0.307 1.00 4.14 H new ATOM 0 HH11 ARG A 30 -7.681 -13.663 0.708 1.00 6.63 H new ATOM 0 HH12 ARG A 30 -9.274 -14.427 0.725 1.00 6.63 H new ATOM 0 HH21 ARG A 30 -8.001 -17.717 0.324 1.00 6.44 H new ATOM 0 HH22 ARG A 30 -9.456 -16.732 0.507 1.00 6.44 H new ATOM 459 N GLY A 31 -1.001 -12.756 2.678 1.00 0.74 N ATOM 460 CA GLY A 31 0.374 -12.336 2.914 1.00 0.92 C ATOM 461 C GLY A 31 0.478 -11.064 3.753 1.00 1.13 C ATOM 462 O GLY A 31 1.160 -11.065 4.774 1.00 1.97 O ATOM 0 H GLY A 31 -1.297 -13.532 3.271 1.00 0.74 H new ATOM 0 HA2 GLY A 31 0.912 -13.140 3.416 1.00 0.92 H new ATOM 0 HA3 GLY A 31 0.867 -12.173 1.956 1.00 0.92 H new ATOM 466 N ILE A 32 -0.165 -9.980 3.318 1.00 0.75 N ATOM 467 CA ILE A 32 -0.117 -8.700 3.997 1.00 0.74 C ATOM 468 C ILE A 32 -0.732 -8.816 5.390 1.00 1.30 C ATOM 469 O ILE A 32 -1.945 -8.947 5.537 1.00 1.99 O ATOM 470 CB ILE A 32 -0.646 -7.562 3.095 1.00 0.90 C ATOM 471 CG1 ILE A 32 -1.256 -6.342 3.790 1.00 0.95 C ATOM 472 CG2 ILE A 32 -1.654 -7.981 2.033 1.00 2.51 C ATOM 473 CD1 ILE A 32 -0.497 -5.874 5.014 1.00 1.57 C ATOM 0 H ILE A 32 -0.738 -9.974 2.474 1.00 0.75 H new ATOM 0 HA ILE A 32 0.916 -8.405 4.183 1.00 0.74 H new ATOM 0 HB ILE A 32 0.305 -7.278 2.644 1.00 0.90 H new ATOM 0 HG12 ILE A 32 -1.310 -5.521 3.075 1.00 0.95 H new ATOM 0 HG13 ILE A 32 -2.279 -6.579 4.081 1.00 0.95 H new ATOM 0 HG21 ILE A 32 -1.960 -7.108 1.457 1.00 2.51 H new ATOM 0 HG22 ILE A 32 -1.198 -8.713 1.367 1.00 2.51 H new ATOM 0 HG23 ILE A 32 -2.527 -8.422 2.514 1.00 2.51 H new ATOM 0 HD11 ILE A 32 -0.998 -5.006 5.443 1.00 1.57 H new ATOM 0 HD12 ILE A 32 -0.465 -6.676 5.751 1.00 1.57 H new ATOM 0 HD13 ILE A 32 0.520 -5.602 4.730 1.00 1.57 H new ATOM 485 N LEU A 33 0.139 -8.780 6.405 1.00 1.28 N ATOM 486 CA LEU A 33 -0.208 -8.993 7.805 1.00 1.72 C ATOM 487 C LEU A 33 -0.351 -7.670 8.561 1.00 1.39 C ATOM 488 O LEU A 33 -1.066 -7.609 9.558 1.00 1.47 O ATOM 489 CB LEU A 33 0.811 -9.947 8.447 1.00 2.30 C ATOM 490 CG LEU A 33 2.241 -9.383 8.551 1.00 1.90 C ATOM 491 CD1 LEU A 33 2.535 -8.889 9.972 1.00 2.82 C ATOM 492 CD2 LEU A 33 3.264 -10.461 8.173 1.00 2.05 C ATOM 0 H LEU A 33 1.133 -8.596 6.265 1.00 1.28 H new ATOM 0 HA LEU A 33 -1.188 -9.466 7.864 1.00 1.72 H new ATOM 0 HB2 LEU A 33 0.464 -10.209 9.447 1.00 2.30 H new ATOM 0 HB3 LEU A 33 0.840 -10.870 7.868 1.00 2.30 H new ATOM 0 HG LEU A 33 2.319 -8.543 7.861 1.00 1.90 H new ATOM 0 HD11 LEU A 33 3.551 -8.496 10.018 1.00 2.82 H new ATOM 0 HD12 LEU A 33 1.829 -8.102 10.237 1.00 2.82 H new ATOM 0 HD13 LEU A 33 2.435 -9.717 10.673 1.00 2.82 H new ATOM 0 HD21 LEU A 33 4.271 -10.050 8.250 1.00 2.05 H new ATOM 0 HD22 LEU A 33 3.165 -11.310 8.850 1.00 2.05 H new ATOM 0 HD23 LEU A 33 3.084 -10.790 7.150 1.00 2.05 H new ATOM 504 N TYR A 34 0.320 -6.610 8.096 1.00 1.09 N ATOM 505 CA TYR A 34 0.230 -5.275 8.669 1.00 0.86 C ATOM 506 C TYR A 34 0.385 -4.256 7.539 1.00 0.72 C ATOM 507 O TYR A 34 1.397 -4.286 6.836 1.00 0.79 O ATOM 508 CB TYR A 34 1.343 -5.118 9.710 1.00 0.82 C ATOM 509 CG TYR A 34 1.441 -3.749 10.347 1.00 0.76 C ATOM 510 CD1 TYR A 34 2.223 -2.751 9.738 1.00 2.21 C ATOM 511 CD2 TYR A 34 0.765 -3.473 11.549 1.00 1.86 C ATOM 512 CE1 TYR A 34 2.325 -1.482 10.324 1.00 2.53 C ATOM 513 CE2 TYR A 34 0.851 -2.193 12.125 1.00 1.75 C ATOM 514 CZ TYR A 34 1.587 -1.185 11.483 1.00 1.27 C ATOM 515 OH TYR A 34 1.548 0.092 11.951 1.00 1.58 O ATOM 0 H TYR A 34 0.951 -6.664 7.296 1.00 1.09 H new ATOM 0 HA TYR A 34 -0.731 -5.115 9.158 1.00 0.86 H new ATOM 0 HB2 TYR A 34 1.190 -5.857 10.497 1.00 0.82 H new ATOM 0 HB3 TYR A 34 2.297 -5.350 9.236 1.00 0.82 H new ATOM 0 HD1 TYR A 34 2.746 -2.963 8.817 1.00 2.21 H new ATOM 0 HD2 TYR A 34 0.180 -4.244 12.029 1.00 1.86 H new ATOM 0 HE1 TYR A 34 2.969 -0.734 9.886 1.00 2.53 H new ATOM 0 HE2 TYR A 34 0.351 -1.986 13.060 1.00 1.75 H new ATOM 0 HH TYR A 34 1.379 0.708 11.208 1.00 1.58 H new ATOM 525 N CYS A 35 -0.598 -3.372 7.342 1.00 0.74 N ATOM 526 CA CYS A 35 -0.470 -2.250 6.419 1.00 0.65 C ATOM 527 C CYS A 35 -0.195 -0.997 7.246 1.00 0.58 C ATOM 528 O CYS A 35 -0.446 -0.976 8.451 1.00 0.83 O ATOM 529 CB CYS A 35 -1.764 -2.080 5.618 1.00 0.70 C ATOM 530 SG CYS A 35 -1.514 -0.933 4.255 1.00 1.94 S ATOM 0 H CYS A 35 -1.499 -3.417 7.817 1.00 0.74 H new ATOM 0 HA CYS A 35 0.343 -2.426 5.715 1.00 0.65 H new ATOM 0 HB2 CYS A 35 -2.090 -3.046 5.233 1.00 0.70 H new ATOM 0 HB3 CYS A 35 -2.557 -1.713 6.270 1.00 0.70 H new ATOM 0 HG CYS A 35 -0.244 -0.688 4.122 1.00 1.94 H new ATOM 536 N SER A 36 0.320 0.061 6.623 1.00 0.51 N ATOM 537 CA SER A 36 0.312 1.397 7.199 1.00 0.52 C ATOM 538 C SER A 36 0.510 2.398 6.077 1.00 0.55 C ATOM 539 O SER A 36 1.563 2.398 5.443 1.00 0.76 O ATOM 540 CB SER A 36 1.415 1.567 8.250 1.00 0.77 C ATOM 541 OG SER A 36 0.984 1.085 9.506 1.00 1.64 O ATOM 0 H SER A 36 0.755 0.012 5.702 1.00 0.51 H new ATOM 0 HA SER A 36 -0.642 1.561 7.701 1.00 0.52 H new ATOM 0 HB2 SER A 36 2.310 1.030 7.936 1.00 0.77 H new ATOM 0 HB3 SER A 36 1.687 2.619 8.332 1.00 0.77 H new ATOM 0 HG SER A 36 1.131 0.117 9.553 1.00 1.64 H new ATOM 547 N VAL A 37 -0.485 3.255 5.842 1.00 0.52 N ATOM 548 CA VAL A 37 -0.347 4.393 4.957 1.00 0.65 C ATOM 549 C VAL A 37 -0.504 5.692 5.745 1.00 0.66 C ATOM 550 O VAL A 37 -0.990 5.679 6.874 1.00 0.84 O ATOM 551 CB VAL A 37 -1.363 4.259 3.813 1.00 0.82 C ATOM 552 CG1 VAL A 37 -1.469 2.824 3.293 1.00 1.85 C ATOM 553 CG2 VAL A 37 -2.775 4.634 4.251 1.00 1.43 C ATOM 0 H VAL A 37 -1.409 3.171 6.266 1.00 0.52 H new ATOM 0 HA VAL A 37 0.649 4.419 4.514 1.00 0.65 H new ATOM 0 HB VAL A 37 -0.991 4.933 3.041 1.00 0.82 H new ATOM 0 HG11 VAL A 37 -2.200 2.783 2.485 1.00 1.85 H new ATOM 0 HG12 VAL A 37 -0.498 2.499 2.920 1.00 1.85 H new ATOM 0 HG13 VAL A 37 -1.785 2.166 4.103 1.00 1.85 H new ATOM 0 HG21 VAL A 37 -3.458 4.524 3.409 1.00 1.43 H new ATOM 0 HG22 VAL A 37 -3.090 3.978 5.063 1.00 1.43 H new ATOM 0 HG23 VAL A 37 -2.787 5.668 4.595 1.00 1.43 H new ATOM 563 N ALA A 38 -0.114 6.815 5.141 1.00 0.61 N ATOM 564 CA ALA A 38 -0.381 8.144 5.656 1.00 0.65 C ATOM 565 C ALA A 38 -0.419 9.132 4.497 1.00 0.66 C ATOM 566 O ALA A 38 0.442 9.118 3.614 1.00 0.65 O ATOM 567 CB ALA A 38 0.678 8.567 6.668 1.00 0.71 C ATOM 0 H ALA A 38 0.406 6.818 4.263 1.00 0.61 H new ATOM 0 HA ALA A 38 -1.344 8.133 6.166 1.00 0.65 H new ATOM 0 HB1 ALA A 38 0.451 9.567 7.036 1.00 0.71 H new ATOM 0 HB2 ALA A 38 0.684 7.866 7.503 1.00 0.71 H new ATOM 0 HB3 ALA A 38 1.657 8.570 6.190 1.00 0.71 H new ATOM 573 N LEU A 39 -1.431 9.999 4.528 1.00 0.79 N ATOM 574 CA LEU A 39 -1.670 10.980 3.483 1.00 0.89 C ATOM 575 C LEU A 39 -0.590 12.059 3.514 1.00 0.86 C ATOM 576 O LEU A 39 -0.034 12.396 2.475 1.00 0.96 O ATOM 577 CB LEU A 39 -3.115 11.508 3.541 1.00 1.14 C ATOM 578 CG LEU A 39 -3.498 12.286 4.815 1.00 1.01 C ATOM 579 CD1 LEU A 39 -3.352 13.800 4.612 1.00 1.59 C ATOM 580 CD2 LEU A 39 -4.958 11.990 5.184 1.00 1.26 C ATOM 0 H LEU A 39 -2.111 10.036 5.288 1.00 0.79 H new ATOM 0 HA LEU A 39 -1.586 10.508 2.504 1.00 0.89 H new ATOM 0 HB2 LEU A 39 -3.279 12.156 2.680 1.00 1.14 H new ATOM 0 HB3 LEU A 39 -3.795 10.662 3.437 1.00 1.14 H new ATOM 0 HG LEU A 39 -2.825 11.966 5.611 1.00 1.01 H new ATOM 0 HD11 LEU A 39 -3.630 14.319 5.530 1.00 1.59 H new ATOM 0 HD12 LEU A 39 -2.318 14.035 4.361 1.00 1.59 H new ATOM 0 HD13 LEU A 39 -4.004 14.123 3.801 1.00 1.59 H new ATOM 0 HD21 LEU A 39 -5.225 12.542 6.085 1.00 1.26 H new ATOM 0 HD22 LEU A 39 -5.609 12.296 4.365 1.00 1.26 H new ATOM 0 HD23 LEU A 39 -5.078 10.922 5.364 1.00 1.26 H new ATOM 592 N ALA A 40 -0.235 12.549 4.707 1.00 0.83 N ATOM 593 CA ALA A 40 0.803 13.559 4.873 1.00 0.93 C ATOM 594 C ALA A 40 2.119 13.081 4.258 1.00 0.93 C ATOM 595 O ALA A 40 2.730 13.767 3.442 1.00 1.15 O ATOM 596 CB ALA A 40 0.972 13.883 6.361 1.00 1.01 C ATOM 0 H ALA A 40 -0.664 12.252 5.584 1.00 0.83 H new ATOM 0 HA ALA A 40 0.506 14.469 4.351 1.00 0.93 H new ATOM 0 HB1 ALA A 40 1.748 14.638 6.483 1.00 1.01 H new ATOM 0 HB2 ALA A 40 0.031 14.262 6.760 1.00 1.01 H new ATOM 0 HB3 ALA A 40 1.257 12.979 6.900 1.00 1.01 H new ATOM 602 N THR A 41 2.535 11.862 4.606 1.00 0.81 N ATOM 603 CA THR A 41 3.743 11.250 4.091 1.00 0.92 C ATOM 604 C THR A 41 3.610 10.937 2.596 1.00 0.90 C ATOM 605 O THR A 41 4.601 10.597 1.957 1.00 1.07 O ATOM 606 CB THR A 41 4.002 9.979 4.915 1.00 1.03 C ATOM 607 OG1 THR A 41 3.606 10.205 6.255 1.00 2.10 O ATOM 608 CG2 THR A 41 5.475 9.564 4.902 1.00 1.74 C ATOM 0 H THR A 41 2.028 11.270 5.264 1.00 0.81 H new ATOM 0 HA THR A 41 4.587 11.933 4.185 1.00 0.92 H new ATOM 0 HB THR A 41 3.423 9.174 4.463 1.00 1.03 H new ATOM 0 HG1 THR A 41 3.768 9.396 6.785 1.00 2.10 H new ATOM 0 HG21 THR A 41 5.604 8.661 5.499 1.00 1.74 H new ATOM 0 HG22 THR A 41 5.789 9.369 3.877 1.00 1.74 H new ATOM 0 HG23 THR A 41 6.083 10.366 5.322 1.00 1.74 H new ATOM 616 N ASN A 42 2.390 11.024 2.045 1.00 0.90 N ATOM 617 CA ASN A 42 2.063 10.625 0.685 1.00 1.15 C ATOM 618 C ASN A 42 2.520 9.185 0.479 1.00 1.01 C ATOM 619 O ASN A 42 3.047 8.857 -0.577 1.00 1.25 O ATOM 620 CB ASN A 42 2.701 11.569 -0.352 1.00 1.63 C ATOM 621 CG ASN A 42 2.092 12.966 -0.387 1.00 2.06 C ATOM 622 OD1 ASN A 42 1.499 13.361 -1.387 1.00 2.23 O ATOM 623 ND2 ASN A 42 2.252 13.757 0.668 1.00 3.28 N ATOM 0 H ASN A 42 1.585 11.386 2.557 1.00 0.90 H new ATOM 0 HA ASN A 42 0.985 10.691 0.539 1.00 1.15 H new ATOM 0 HB2 ASN A 42 3.767 11.655 -0.140 1.00 1.63 H new ATOM 0 HB3 ASN A 42 2.608 11.120 -1.341 1.00 1.63 H new ATOM 0 HD21 ASN A 42 1.880 14.707 0.655 1.00 3.28 H new ATOM 0 HD22 ASN A 42 2.747 13.415 1.492 1.00 3.28 H new ATOM 630 N LYS A 43 2.366 8.326 1.496 1.00 0.74 N ATOM 631 CA LYS A 43 3.012 7.021 1.498 1.00 0.69 C ATOM 632 C LYS A 43 2.036 5.929 1.900 1.00 0.60 C ATOM 633 O LYS A 43 1.225 6.129 2.800 1.00 0.65 O ATOM 634 CB LYS A 43 4.269 7.028 2.387 1.00 0.80 C ATOM 635 CG LYS A 43 5.084 5.742 2.180 1.00 1.23 C ATOM 636 CD LYS A 43 6.300 5.607 3.100 1.00 1.00 C ATOM 637 CE LYS A 43 7.452 6.569 2.774 1.00 1.07 C ATOM 638 NZ LYS A 43 8.725 6.100 3.369 1.00 1.38 N ATOM 0 H LYS A 43 1.800 8.517 2.323 1.00 0.74 H new ATOM 0 HA LYS A 43 3.338 6.801 0.481 1.00 0.69 H new ATOM 0 HB2 LYS A 43 4.884 7.897 2.151 1.00 0.80 H new ATOM 0 HB3 LYS A 43 3.980 7.117 3.434 1.00 0.80 H new ATOM 0 HG2 LYS A 43 4.430 4.884 2.334 1.00 1.23 H new ATOM 0 HG3 LYS A 43 5.422 5.703 1.144 1.00 1.23 H new ATOM 0 HD2 LYS A 43 5.982 5.775 4.129 1.00 1.00 H new ATOM 0 HD3 LYS A 43 6.671 4.583 3.044 1.00 1.00 H new ATOM 0 HE2 LYS A 43 7.563 6.655 1.693 1.00 1.07 H new ATOM 0 HE3 LYS A 43 7.216 7.564 3.151 1.00 1.07 H new ATOM 0 HZ1 LYS A 43 9.276 6.918 3.699 1.00 1.38 H new ATOM 0 HZ2 LYS A 43 8.522 5.472 4.173 1.00 1.38 H new ATOM 0 HZ3 LYS A 43 9.272 5.580 2.653 1.00 1.38 H new ATOM 652 N ALA A 44 2.163 4.764 1.261 1.00 0.57 N ATOM 653 CA ALA A 44 1.643 3.499 1.737 1.00 0.57 C ATOM 654 C ALA A 44 2.826 2.564 1.974 1.00 0.53 C ATOM 655 O ALA A 44 3.783 2.605 1.202 1.00 0.57 O ATOM 656 CB ALA A 44 0.664 2.932 0.704 1.00 0.71 C ATOM 0 H ALA A 44 2.649 4.682 0.368 1.00 0.57 H new ATOM 0 HA ALA A 44 1.097 3.619 2.672 1.00 0.57 H new ATOM 0 HB1 ALA A 44 0.271 1.980 1.060 1.00 0.71 H new ATOM 0 HB2 ALA A 44 -0.158 3.633 0.559 1.00 0.71 H new ATOM 0 HB3 ALA A 44 1.182 2.780 -0.243 1.00 0.71 H new ATOM 662 N HIS A 45 2.789 1.741 3.027 1.00 0.84 N ATOM 663 CA HIS A 45 3.666 0.587 3.138 1.00 1.00 C ATOM 664 C HIS A 45 2.865 -0.651 3.504 1.00 0.81 C ATOM 665 O HIS A 45 1.804 -0.554 4.126 1.00 0.77 O ATOM 666 CB HIS A 45 4.863 0.828 4.066 1.00 1.23 C ATOM 667 CG HIS A 45 4.651 0.631 5.548 1.00 0.91 C ATOM 668 ND1 HIS A 45 5.119 1.495 6.508 1.00 1.24 N ATOM 669 CD2 HIS A 45 4.315 -0.540 6.187 1.00 0.70 C ATOM 670 CE1 HIS A 45 5.046 0.869 7.692 1.00 1.21 C ATOM 671 NE2 HIS A 45 4.558 -0.375 7.553 1.00 0.87 N ATOM 0 H HIS A 45 2.154 1.860 3.816 1.00 0.84 H new ATOM 0 HA HIS A 45 4.112 0.414 2.158 1.00 1.00 H new ATOM 0 HB2 HIS A 45 5.670 0.166 3.751 1.00 1.23 H new ATOM 0 HB3 HIS A 45 5.209 1.850 3.909 1.00 1.23 H new ATOM 0 HD1 HIS A 45 5.461 2.443 6.349 1.00 1.24 H new ATOM 0 HD2 HIS A 45 3.930 -1.432 5.715 1.00 0.70 H new ATOM 0 HE1 HIS A 45 5.341 1.308 8.634 1.00 1.21 H new ATOM 679 N ILE A 46 3.405 -1.810 3.123 1.00 0.80 N ATOM 680 CA ILE A 46 2.833 -3.114 3.402 1.00 0.75 C ATOM 681 C ILE A 46 3.915 -3.971 4.050 1.00 0.77 C ATOM 682 O ILE A 46 5.054 -3.950 3.593 1.00 0.82 O ATOM 683 CB ILE A 46 2.356 -3.757 2.090 1.00 0.93 C ATOM 684 CG1 ILE A 46 1.208 -2.973 1.431 1.00 1.08 C ATOM 685 CG2 ILE A 46 1.837 -5.166 2.358 1.00 1.05 C ATOM 686 CD1 ILE A 46 1.698 -1.916 0.444 1.00 1.18 C ATOM 0 H ILE A 46 4.277 -1.861 2.597 1.00 0.80 H new ATOM 0 HA ILE A 46 1.977 -3.026 4.072 1.00 0.75 H new ATOM 0 HB ILE A 46 3.218 -3.762 1.423 1.00 0.93 H new ATOM 0 HG12 ILE A 46 0.550 -3.670 0.912 1.00 1.08 H new ATOM 0 HG13 ILE A 46 0.613 -2.490 2.206 1.00 1.08 H new ATOM 0 HG21 ILE A 46 1.501 -5.614 1.423 1.00 1.05 H new ATOM 0 HG22 ILE A 46 2.636 -5.773 2.785 1.00 1.05 H new ATOM 0 HG23 ILE A 46 1.003 -5.119 3.058 1.00 1.05 H new ATOM 0 HD11 ILE A 46 0.842 -1.397 0.012 1.00 1.18 H new ATOM 0 HD12 ILE A 46 2.333 -1.199 0.964 1.00 1.18 H new ATOM 0 HD13 ILE A 46 2.269 -2.397 -0.350 1.00 1.18 H new ATOM 698 N LYS A 47 3.541 -4.741 5.076 1.00 0.81 N ATOM 699 CA LYS A 47 4.332 -5.848 5.595 1.00 0.83 C ATOM 700 C LYS A 47 3.708 -7.158 5.121 1.00 0.84 C ATOM 701 O LYS A 47 2.587 -7.481 5.525 1.00 0.98 O ATOM 702 CB LYS A 47 4.391 -5.792 7.114 1.00 0.84 C ATOM 703 CG LYS A 47 5.048 -4.490 7.566 1.00 0.80 C ATOM 704 CD LYS A 47 5.349 -4.599 9.057 1.00 1.22 C ATOM 705 CE LYS A 47 5.888 -3.259 9.578 1.00 1.49 C ATOM 706 NZ LYS A 47 6.001 -3.247 11.049 1.00 2.64 N ATOM 0 H LYS A 47 2.662 -4.605 5.575 1.00 0.81 H new ATOM 0 HA LYS A 47 5.355 -5.780 5.224 1.00 0.83 H new ATOM 0 HB2 LYS A 47 3.385 -5.863 7.528 1.00 0.84 H new ATOM 0 HB3 LYS A 47 4.954 -6.644 7.495 1.00 0.84 H new ATOM 0 HG2 LYS A 47 5.966 -4.313 7.005 1.00 0.80 H new ATOM 0 HG3 LYS A 47 4.388 -3.644 7.373 1.00 0.80 H new ATOM 0 HD2 LYS A 47 4.445 -4.874 9.601 1.00 1.22 H new ATOM 0 HD3 LYS A 47 6.080 -5.389 9.233 1.00 1.22 H new ATOM 0 HE2 LYS A 47 6.866 -3.065 9.137 1.00 1.49 H new ATOM 0 HE3 LYS A 47 5.228 -2.453 9.258 1.00 1.49 H new ATOM 0 HZ1 LYS A 47 6.368 -2.326 11.361 1.00 2.64 H new ATOM 0 HZ2 LYS A 47 5.064 -3.407 11.470 1.00 2.64 H new ATOM 0 HZ3 LYS A 47 6.651 -4.000 11.353 1.00 2.64 H new ATOM 720 N TYR A 48 4.398 -7.866 4.225 1.00 0.88 N ATOM 721 CA TYR A 48 3.927 -9.072 3.573 1.00 0.92 C ATOM 722 C TYR A 48 5.112 -9.925 3.123 1.00 0.85 C ATOM 723 O TYR A 48 6.197 -9.399 2.883 1.00 0.79 O ATOM 724 CB TYR A 48 3.069 -8.707 2.353 1.00 1.03 C ATOM 725 CG TYR A 48 3.811 -8.157 1.147 1.00 1.04 C ATOM 726 CD1 TYR A 48 4.505 -6.935 1.205 1.00 1.65 C ATOM 727 CD2 TYR A 48 3.742 -8.847 -0.072 1.00 2.45 C ATOM 728 CE1 TYR A 48 5.088 -6.402 0.046 1.00 1.64 C ATOM 729 CE2 TYR A 48 4.322 -8.313 -1.232 1.00 2.55 C ATOM 730 CZ TYR A 48 5.026 -7.105 -1.165 1.00 1.27 C ATOM 731 OH TYR A 48 5.680 -6.639 -2.264 1.00 1.50 O ATOM 0 H TYR A 48 5.336 -7.598 3.928 1.00 0.88 H new ATOM 0 HA TYR A 48 3.325 -9.640 4.283 1.00 0.92 H new ATOM 0 HB2 TYR A 48 2.522 -9.597 2.041 1.00 1.03 H new ATOM 0 HB3 TYR A 48 2.328 -7.970 2.664 1.00 1.03 H new ATOM 0 HD1 TYR A 48 4.589 -6.406 2.143 1.00 1.65 H new ATOM 0 HD2 TYR A 48 3.237 -9.800 -0.118 1.00 2.45 H new ATOM 0 HE1 TYR A 48 5.587 -5.445 0.087 1.00 1.64 H new ATOM 0 HE2 TYR A 48 4.226 -8.832 -2.174 1.00 2.55 H new ATOM 0 HH TYR A 48 5.628 -7.304 -2.982 1.00 1.50 H new ATOM 741 N ASP A 49 4.903 -11.230 2.917 1.00 1.00 N ATOM 742 CA ASP A 49 5.893 -12.029 2.204 1.00 0.86 C ATOM 743 C ASP A 49 5.813 -11.706 0.702 1.00 0.75 C ATOM 744 O ASP A 49 4.728 -11.791 0.126 1.00 0.80 O ATOM 745 CB ASP A 49 5.693 -13.525 2.449 1.00 1.03 C ATOM 746 CG ASP A 49 6.682 -14.296 1.585 1.00 2.40 C ATOM 747 OD1 ASP A 49 6.368 -14.481 0.388 1.00 3.62 O ATOM 748 OD2 ASP A 49 7.778 -14.594 2.116 1.00 3.28 O ATOM 0 H ASP A 49 4.077 -11.741 3.227 1.00 1.00 H new ATOM 0 HA ASP A 49 6.884 -11.775 2.580 1.00 0.86 H new ATOM 0 HB2 ASP A 49 5.848 -13.760 3.502 1.00 1.03 H new ATOM 0 HB3 ASP A 49 4.671 -13.815 2.205 1.00 1.03 H new ATOM 753 N PRO A 50 6.927 -11.328 0.056 1.00 0.81 N ATOM 754 CA PRO A 50 6.931 -10.869 -1.322 1.00 0.77 C ATOM 755 C PRO A 50 6.888 -12.000 -2.352 1.00 0.77 C ATOM 756 O PRO A 50 6.760 -11.707 -3.539 1.00 1.02 O ATOM 757 CB PRO A 50 8.213 -10.044 -1.460 1.00 0.85 C ATOM 758 CG PRO A 50 9.167 -10.749 -0.499 1.00 0.97 C ATOM 759 CD PRO A 50 8.240 -11.149 0.650 1.00 1.04 C ATOM 0 HA PRO A 50 6.030 -10.292 -1.529 1.00 0.77 H new ATOM 0 HB2 PRO A 50 8.590 -10.049 -2.483 1.00 0.85 H new ATOM 0 HB3 PRO A 50 8.056 -9.001 -1.183 1.00 0.85 H new ATOM 0 HG2 PRO A 50 9.640 -11.616 -0.960 1.00 0.97 H new ATOM 0 HG3 PRO A 50 9.967 -10.089 -0.164 1.00 0.97 H new ATOM 0 HD2 PRO A 50 8.582 -12.068 1.126 1.00 1.04 H new ATOM 0 HD3 PRO A 50 8.219 -10.379 1.421 1.00 1.04 H new ATOM 767 N GLU A 51 7.013 -13.268 -1.946 1.00 0.96 N ATOM 768 CA GLU A 51 7.000 -14.381 -2.881 1.00 1.12 C ATOM 769 C GLU A 51 5.547 -14.753 -3.169 1.00 1.22 C ATOM 770 O GLU A 51 5.136 -14.834 -4.325 1.00 1.95 O ATOM 771 CB GLU A 51 7.802 -15.550 -2.289 1.00 1.39 C ATOM 772 CG GLU A 51 8.054 -16.667 -3.308 1.00 3.11 C ATOM 773 CD GLU A 51 8.894 -17.784 -2.699 1.00 3.72 C ATOM 774 OE1 GLU A 51 10.033 -17.474 -2.288 1.00 3.42 O ATOM 775 OE2 GLU A 51 8.379 -18.922 -2.650 1.00 4.98 O ATOM 0 H GLU A 51 7.124 -13.542 -0.970 1.00 0.96 H new ATOM 0 HA GLU A 51 7.473 -14.112 -3.826 1.00 1.12 H new ATOM 0 HB2 GLU A 51 8.757 -15.179 -1.918 1.00 1.39 H new ATOM 0 HB3 GLU A 51 7.264 -15.958 -1.433 1.00 1.39 H new ATOM 0 HG2 GLU A 51 7.102 -17.070 -3.653 1.00 3.11 H new ATOM 0 HG3 GLU A 51 8.563 -16.259 -4.181 1.00 3.11 H new ATOM 782 N ILE A 52 4.768 -14.984 -2.109 1.00 0.96 N ATOM 783 CA ILE A 52 3.446 -15.592 -2.240 1.00 1.01 C ATOM 784 C ILE A 52 2.464 -14.753 -3.065 1.00 1.04 C ATOM 785 O ILE A 52 1.834 -15.267 -3.987 1.00 1.38 O ATOM 786 CB ILE A 52 2.881 -15.987 -0.865 1.00 0.97 C ATOM 787 CG1 ILE A 52 2.784 -14.808 0.120 1.00 0.94 C ATOM 788 CG2 ILE A 52 3.722 -17.143 -0.297 1.00 1.10 C ATOM 789 CD1 ILE A 52 2.371 -15.246 1.527 1.00 0.88 C ATOM 0 H ILE A 52 5.033 -14.758 -1.150 1.00 0.96 H new ATOM 0 HA ILE A 52 3.580 -16.507 -2.817 1.00 1.01 H new ATOM 0 HB ILE A 52 1.851 -16.315 -1.004 1.00 0.97 H new ATOM 0 HG12 ILE A 52 3.748 -14.301 0.170 1.00 0.94 H new ATOM 0 HG13 ILE A 52 2.062 -14.083 -0.257 1.00 0.94 H new ATOM 0 HG21 ILE A 52 3.331 -17.432 0.678 1.00 1.10 H new ATOM 0 HG22 ILE A 52 3.674 -17.995 -0.975 1.00 1.10 H new ATOM 0 HG23 ILE A 52 4.758 -16.822 -0.192 1.00 1.10 H new ATOM 0 HD11 ILE A 52 2.319 -14.374 2.179 1.00 0.88 H new ATOM 0 HD12 ILE A 52 1.394 -15.728 1.486 1.00 0.88 H new ATOM 0 HD13 ILE A 52 3.106 -15.949 1.920 1.00 0.88 H new ATOM 801 N ILE A 53 2.303 -13.480 -2.705 1.00 0.81 N ATOM 802 CA ILE A 53 1.388 -12.549 -3.368 1.00 0.77 C ATOM 803 C ILE A 53 2.159 -11.706 -4.384 1.00 0.70 C ATOM 804 O ILE A 53 1.993 -11.900 -5.584 1.00 0.93 O ATOM 805 CB ILE A 53 0.542 -11.764 -2.341 1.00 0.86 C ATOM 806 CG1 ILE A 53 -0.401 -10.773 -3.045 1.00 0.94 C ATOM 807 CG2 ILE A 53 1.357 -11.028 -1.273 1.00 0.86 C ATOM 808 CD1 ILE A 53 -1.331 -10.066 -2.055 1.00 1.09 C ATOM 0 H ILE A 53 2.814 -13.058 -1.930 1.00 0.81 H new ATOM 0 HA ILE A 53 0.642 -13.092 -3.949 1.00 0.77 H new ATOM 0 HB ILE A 53 -0.035 -12.526 -1.816 1.00 0.86 H new ATOM 0 HG12 ILE A 53 0.189 -10.030 -3.582 1.00 0.94 H new ATOM 0 HG13 ILE A 53 -0.997 -11.304 -3.787 1.00 0.94 H new ATOM 0 HG21 ILE A 53 0.681 -10.505 -0.596 1.00 0.86 H new ATOM 0 HG22 ILE A 53 1.951 -11.747 -0.709 1.00 0.86 H new ATOM 0 HG23 ILE A 53 2.019 -10.308 -1.753 1.00 0.86 H new ATOM 0 HD11 ILE A 53 -1.979 -9.376 -2.594 1.00 1.09 H new ATOM 0 HD12 ILE A 53 -1.940 -10.806 -1.536 1.00 1.09 H new ATOM 0 HD13 ILE A 53 -0.736 -9.512 -1.329 1.00 1.09 H new ATOM 820 N GLY A 54 3.035 -10.815 -3.918 1.00 0.72 N ATOM 821 CA GLY A 54 3.953 -10.066 -4.763 1.00 0.68 C ATOM 822 C GLY A 54 3.611 -8.577 -4.875 1.00 0.54 C ATOM 823 O GLY A 54 2.505 -8.150 -4.538 1.00 0.52 O ATOM 0 H GLY A 54 3.124 -10.593 -2.926 1.00 0.72 H new ATOM 0 HA2 GLY A 54 4.963 -10.169 -4.367 1.00 0.68 H new ATOM 0 HA3 GLY A 54 3.955 -10.505 -5.761 1.00 0.68 H new ATOM 827 N PRO A 55 4.587 -7.767 -5.314 1.00 0.57 N ATOM 828 CA PRO A 55 4.488 -6.316 -5.350 1.00 0.59 C ATOM 829 C PRO A 55 3.554 -5.836 -6.459 1.00 0.60 C ATOM 830 O PRO A 55 2.777 -4.909 -6.242 1.00 0.61 O ATOM 831 CB PRO A 55 5.921 -5.815 -5.570 1.00 0.77 C ATOM 832 CG PRO A 55 6.616 -6.977 -6.278 1.00 0.81 C ATOM 833 CD PRO A 55 5.931 -8.199 -5.667 1.00 0.72 C ATOM 0 HA PRO A 55 4.061 -5.926 -4.426 1.00 0.59 H new ATOM 0 HB2 PRO A 55 5.938 -4.910 -6.177 1.00 0.77 H new ATOM 0 HB3 PRO A 55 6.409 -5.574 -4.625 1.00 0.77 H new ATOM 0 HG2 PRO A 55 6.479 -6.934 -7.358 1.00 0.81 H new ATOM 0 HG3 PRO A 55 7.690 -6.980 -6.093 1.00 0.81 H new ATOM 0 HD2 PRO A 55 5.902 -9.026 -6.376 1.00 0.72 H new ATOM 0 HD3 PRO A 55 6.472 -8.551 -4.789 1.00 0.72 H new ATOM 841 N ARG A 56 3.650 -6.439 -7.650 1.00 0.67 N ATOM 842 CA ARG A 56 2.918 -6.010 -8.844 1.00 0.86 C ATOM 843 C ARG A 56 1.433 -5.905 -8.498 1.00 0.88 C ATOM 844 O ARG A 56 0.761 -4.910 -8.754 1.00 0.92 O ATOM 845 CB ARG A 56 3.083 -7.019 -10.002 1.00 0.92 C ATOM 846 CG ARG A 56 4.486 -7.627 -10.192 1.00 2.08 C ATOM 847 CD ARG A 56 4.445 -9.157 -10.357 1.00 3.08 C ATOM 848 NE ARG A 56 3.761 -9.858 -9.245 1.00 4.67 N ATOM 849 CZ ARG A 56 3.844 -11.171 -8.970 1.00 6.37 C ATOM 850 NH1 ARG A 56 4.717 -11.953 -9.614 1.00 6.69 N ATOM 851 NH2 ARG A 56 3.043 -11.689 -8.043 1.00 8.17 N ATOM 0 H ARG A 56 4.247 -7.250 -7.812 1.00 0.67 H new ATOM 0 HA ARG A 56 3.318 -5.048 -9.164 1.00 0.86 H new ATOM 0 HB2 ARG A 56 2.376 -7.834 -9.847 1.00 0.92 H new ATOM 0 HB3 ARG A 56 2.798 -6.523 -10.930 1.00 0.92 H new ATOM 0 HG2 ARG A 56 4.956 -7.182 -11.069 1.00 2.08 H new ATOM 0 HG3 ARG A 56 5.108 -7.373 -9.334 1.00 2.08 H new ATOM 0 HD2 ARG A 56 3.941 -9.399 -11.292 1.00 3.08 H new ATOM 0 HD3 ARG A 56 5.465 -9.532 -10.438 1.00 3.08 H new ATOM 0 HE ARG A 56 3.174 -9.292 -8.632 1.00 4.67 H new ATOM 0 HH11 ARG A 56 5.331 -11.555 -10.324 1.00 6.69 H new ATOM 0 HH12 ARG A 56 4.769 -12.948 -9.395 1.00 6.69 H new ATOM 0 HH21 ARG A 56 2.378 -11.092 -7.552 1.00 8.17 H new ATOM 0 HH22 ARG A 56 3.094 -12.684 -7.823 1.00 8.17 H new ATOM 865 N ASP A 57 0.965 -6.991 -7.893 1.00 0.88 N ATOM 866 CA ASP A 57 -0.383 -7.287 -7.474 1.00 0.91 C ATOM 867 C ASP A 57 -0.882 -6.140 -6.598 1.00 0.77 C ATOM 868 O ASP A 57 -1.915 -5.524 -6.860 1.00 0.72 O ATOM 869 CB ASP A 57 -0.334 -8.632 -6.713 1.00 1.06 C ATOM 870 CG ASP A 57 0.522 -9.689 -7.412 1.00 3.42 C ATOM 871 OD1 ASP A 57 1.758 -9.463 -7.515 1.00 5.00 O ATOM 872 OD2 ASP A 57 -0.034 -10.705 -7.869 1.00 4.27 O ATOM 0 H ASP A 57 1.594 -7.761 -7.664 1.00 0.88 H new ATOM 0 HA ASP A 57 -1.074 -7.380 -8.312 1.00 0.91 H new ATOM 0 HB2 ASP A 57 0.058 -8.461 -5.711 1.00 1.06 H new ATOM 0 HB3 ASP A 57 -1.348 -9.014 -6.597 1.00 1.06 H new ATOM 877 N ILE A 58 -0.105 -5.835 -5.560 1.00 0.71 N ATOM 878 CA ILE A 58 -0.394 -4.767 -4.620 1.00 0.61 C ATOM 879 C ILE A 58 -0.427 -3.422 -5.341 1.00 0.58 C ATOM 880 O ILE A 58 -1.436 -2.725 -5.256 1.00 0.58 O ATOM 881 CB ILE A 58 0.602 -4.835 -3.451 1.00 0.56 C ATOM 882 CG1 ILE A 58 0.271 -6.083 -2.609 1.00 0.69 C ATOM 883 CG2 ILE A 58 0.533 -3.564 -2.594 1.00 0.57 C ATOM 884 CD1 ILE A 58 1.397 -6.466 -1.648 1.00 0.80 C ATOM 0 H ILE A 58 0.758 -6.336 -5.350 1.00 0.71 H new ATOM 0 HA ILE A 58 -1.387 -4.889 -4.188 1.00 0.61 H new ATOM 0 HB ILE A 58 1.619 -4.905 -3.837 1.00 0.56 H new ATOM 0 HG12 ILE A 58 -0.640 -5.900 -2.039 1.00 0.69 H new ATOM 0 HG13 ILE A 58 0.067 -6.921 -3.275 1.00 0.69 H new ATOM 0 HG21 ILE A 58 1.248 -3.639 -1.774 1.00 0.57 H new ATOM 0 HG22 ILE A 58 0.775 -2.697 -3.209 1.00 0.57 H new ATOM 0 HG23 ILE A 58 -0.473 -3.452 -2.189 1.00 0.57 H new ATOM 0 HD11 ILE A 58 1.107 -7.351 -1.082 1.00 0.80 H new ATOM 0 HD12 ILE A 58 2.303 -6.679 -2.215 1.00 0.80 H new ATOM 0 HD13 ILE A 58 1.585 -5.641 -0.960 1.00 0.80 H new ATOM 896 N ILE A 59 0.636 -3.060 -6.063 1.00 0.59 N ATOM 897 CA ILE A 59 0.689 -1.810 -6.815 1.00 0.64 C ATOM 898 C ILE A 59 -0.593 -1.659 -7.645 1.00 0.63 C ATOM 899 O ILE A 59 -1.302 -0.665 -7.510 1.00 0.62 O ATOM 900 CB ILE A 59 1.973 -1.758 -7.668 1.00 0.68 C ATOM 901 CG1 ILE A 59 3.255 -1.677 -6.814 1.00 0.98 C ATOM 902 CG2 ILE A 59 1.940 -0.623 -8.700 1.00 0.89 C ATOM 903 CD1 ILE A 59 3.528 -0.311 -6.182 1.00 2.20 C ATOM 0 H ILE A 59 1.481 -3.626 -6.141 1.00 0.59 H new ATOM 0 HA ILE A 59 0.735 -0.959 -6.135 1.00 0.64 H new ATOM 0 HB ILE A 59 2.002 -2.704 -8.209 1.00 0.68 H new ATOM 0 HG12 ILE A 59 3.192 -2.421 -6.020 1.00 0.98 H new ATOM 0 HG13 ILE A 59 4.107 -1.948 -7.438 1.00 0.98 H new ATOM 0 HG21 ILE A 59 2.866 -0.628 -9.276 1.00 0.89 H new ATOM 0 HG22 ILE A 59 1.094 -0.767 -9.372 1.00 0.89 H new ATOM 0 HG23 ILE A 59 1.837 0.333 -8.186 1.00 0.89 H new ATOM 0 HD11 ILE A 59 4.450 -0.356 -5.602 1.00 2.20 H new ATOM 0 HD12 ILE A 59 3.629 0.439 -6.966 1.00 2.20 H new ATOM 0 HD13 ILE A 59 2.700 -0.041 -5.526 1.00 2.20 H new ATOM 915 N HIS A 60 -0.929 -2.669 -8.450 1.00 0.68 N ATOM 916 CA HIS A 60 -2.122 -2.637 -9.283 1.00 0.72 C ATOM 917 C HIS A 60 -3.409 -2.575 -8.457 1.00 0.64 C ATOM 918 O HIS A 60 -4.373 -1.931 -8.870 1.00 0.62 O ATOM 919 CB HIS A 60 -2.106 -3.801 -10.275 1.00 0.91 C ATOM 920 CG HIS A 60 -0.993 -3.666 -11.286 1.00 1.47 C ATOM 921 ND1 HIS A 60 -0.642 -2.511 -11.950 1.00 2.58 N ATOM 922 CD2 HIS A 60 -0.120 -4.648 -11.672 1.00 1.66 C ATOM 923 CE1 HIS A 60 0.422 -2.797 -12.718 1.00 2.93 C ATOM 924 NE2 HIS A 60 0.779 -4.087 -12.585 1.00 2.37 N ATOM 0 H HIS A 60 -0.382 -3.525 -8.539 1.00 0.68 H new ATOM 0 HA HIS A 60 -2.109 -1.712 -9.860 1.00 0.72 H new ATOM 0 HB2 HIS A 60 -1.991 -4.739 -9.732 1.00 0.91 H new ATOM 0 HB3 HIS A 60 -3.063 -3.849 -10.794 1.00 0.91 H new ATOM 0 HD1 HIS A 60 -1.105 -1.605 -11.873 1.00 2.58 H new ATOM 0 HD2 HIS A 60 -0.125 -5.673 -11.332 1.00 1.66 H new ATOM 0 HE1 HIS A 60 0.924 -2.086 -13.357 1.00 2.93 H new ATOM 932 N THR A 61 -3.446 -3.195 -7.275 1.00 0.64 N ATOM 933 CA THR A 61 -4.574 -3.006 -6.373 1.00 0.64 C ATOM 934 C THR A 61 -4.702 -1.523 -6.006 1.00 0.61 C ATOM 935 O THR A 61 -5.747 -0.919 -6.235 1.00 0.67 O ATOM 936 CB THR A 61 -4.456 -3.899 -5.128 1.00 0.66 C ATOM 937 OG1 THR A 61 -4.312 -5.251 -5.514 1.00 0.79 O ATOM 938 CG2 THR A 61 -5.709 -3.783 -4.254 1.00 0.70 C ATOM 0 H THR A 61 -2.719 -3.821 -6.928 1.00 0.64 H new ATOM 0 HA THR A 61 -5.487 -3.311 -6.885 1.00 0.64 H new ATOM 0 HB THR A 61 -3.584 -3.569 -4.564 1.00 0.66 H new ATOM 0 HG1 THR A 61 -3.438 -5.379 -5.938 1.00 0.79 H new ATOM 0 HG21 THR A 61 -5.603 -4.424 -3.379 1.00 0.70 H new ATOM 0 HG22 THR A 61 -5.835 -2.749 -3.933 1.00 0.70 H new ATOM 0 HG23 THR A 61 -6.582 -4.094 -4.827 1.00 0.70 H new ATOM 946 N ILE A 62 -3.660 -0.923 -5.427 1.00 0.54 N ATOM 947 CA ILE A 62 -3.724 0.444 -4.926 1.00 0.53 C ATOM 948 C ILE A 62 -3.965 1.439 -6.074 1.00 0.62 C ATOM 949 O ILE A 62 -4.669 2.432 -5.894 1.00 0.72 O ATOM 950 CB ILE A 62 -2.483 0.746 -4.063 1.00 0.57 C ATOM 951 CG1 ILE A 62 -2.200 -0.347 -3.008 1.00 0.66 C ATOM 952 CG2 ILE A 62 -2.625 2.096 -3.351 1.00 0.74 C ATOM 953 CD1 ILE A 62 -3.428 -0.861 -2.255 1.00 1.49 C ATOM 0 H ILE A 62 -2.754 -1.372 -5.294 1.00 0.54 H new ATOM 0 HA ILE A 62 -4.584 0.562 -4.267 1.00 0.53 H new ATOM 0 HB ILE A 62 -1.641 0.773 -4.755 1.00 0.57 H new ATOM 0 HG12 ILE A 62 -1.718 -1.190 -3.503 1.00 0.66 H new ATOM 0 HG13 ILE A 62 -1.488 0.047 -2.283 1.00 0.66 H new ATOM 0 HG21 ILE A 62 -1.736 2.285 -2.749 1.00 0.74 H new ATOM 0 HG22 ILE A 62 -2.737 2.888 -4.092 1.00 0.74 H new ATOM 0 HG23 ILE A 62 -3.503 2.076 -2.706 1.00 0.74 H new ATOM 0 HD11 ILE A 62 -3.123 -1.624 -1.539 1.00 1.49 H new ATOM 0 HD12 ILE A 62 -3.902 -0.035 -1.725 1.00 1.49 H new ATOM 0 HD13 ILE A 62 -4.136 -1.291 -2.964 1.00 1.49 H new ATOM 965 N GLU A 63 -3.438 1.138 -7.264 1.00 0.60 N ATOM 966 CA GLU A 63 -3.765 1.811 -8.505 1.00 0.68 C ATOM 967 C GLU A 63 -5.280 1.735 -8.727 1.00 0.69 C ATOM 968 O GLU A 63 -5.960 2.757 -8.796 1.00 0.76 O ATOM 969 CB GLU A 63 -2.958 1.120 -9.613 1.00 0.73 C ATOM 970 CG GLU A 63 -3.046 1.807 -10.971 1.00 0.89 C ATOM 971 CD GLU A 63 -2.251 1.067 -12.048 1.00 2.00 C ATOM 972 OE1 GLU A 63 -1.773 -0.054 -11.761 1.00 2.82 O ATOM 973 OE2 GLU A 63 -2.140 1.637 -13.153 1.00 3.03 O ATOM 0 H GLU A 63 -2.751 0.394 -7.384 1.00 0.60 H new ATOM 0 HA GLU A 63 -3.505 2.869 -8.494 1.00 0.68 H new ATOM 0 HB2 GLU A 63 -1.912 1.072 -9.310 1.00 0.73 H new ATOM 0 HB3 GLU A 63 -3.307 0.093 -9.715 1.00 0.73 H new ATOM 0 HG2 GLU A 63 -4.091 1.874 -11.275 1.00 0.89 H new ATOM 0 HG3 GLU A 63 -2.673 2.828 -10.884 1.00 0.89 H new ATOM 980 N SER A 64 -5.818 0.513 -8.786 1.00 0.68 N ATOM 981 CA SER A 64 -7.236 0.244 -8.994 1.00 0.72 C ATOM 982 C SER A 64 -8.124 0.955 -7.961 1.00 0.70 C ATOM 983 O SER A 64 -9.194 1.446 -8.312 1.00 0.79 O ATOM 984 CB SER A 64 -7.476 -1.270 -9.030 1.00 0.75 C ATOM 985 OG SER A 64 -8.819 -1.577 -9.352 1.00 1.00 O ATOM 0 H SER A 64 -5.261 -0.336 -8.687 1.00 0.68 H new ATOM 0 HA SER A 64 -7.526 0.659 -9.959 1.00 0.72 H new ATOM 0 HB2 SER A 64 -6.812 -1.727 -9.764 1.00 0.75 H new ATOM 0 HB3 SER A 64 -7.226 -1.702 -8.061 1.00 0.75 H new ATOM 0 HG SER A 64 -8.937 -2.550 -9.368 1.00 1.00 H new ATOM 991 N LEU A 65 -7.687 1.049 -6.698 1.00 0.66 N ATOM 992 CA LEU A 65 -8.415 1.798 -5.673 1.00 0.72 C ATOM 993 C LEU A 65 -8.576 3.287 -6.021 1.00 0.77 C ATOM 994 O LEU A 65 -9.409 3.956 -5.413 1.00 0.88 O ATOM 995 CB LEU A 65 -7.755 1.662 -4.291 1.00 0.80 C ATOM 996 CG LEU A 65 -7.725 0.243 -3.698 1.00 1.10 C ATOM 997 CD1 LEU A 65 -7.110 0.304 -2.294 1.00 2.04 C ATOM 998 CD2 LEU A 65 -9.119 -0.385 -3.613 1.00 1.53 C ATOM 0 H LEU A 65 -6.828 0.612 -6.364 1.00 0.66 H new ATOM 0 HA LEU A 65 -9.409 1.353 -5.639 1.00 0.72 H new ATOM 0 HB2 LEU A 65 -6.730 2.027 -4.362 1.00 0.80 H new ATOM 0 HB3 LEU A 65 -8.279 2.315 -3.594 1.00 0.80 H new ATOM 0 HG LEU A 65 -7.126 -0.382 -4.361 1.00 1.10 H new ATOM 0 HD11 LEU A 65 -7.084 -0.697 -1.864 1.00 2.04 H new ATOM 0 HD12 LEU A 65 -6.096 0.698 -2.358 1.00 2.04 H new ATOM 0 HD13 LEU A 65 -7.713 0.955 -1.661 1.00 2.04 H new ATOM 0 HD21 LEU A 65 -9.042 -1.386 -3.188 1.00 1.53 H new ATOM 0 HD22 LEU A 65 -9.757 0.230 -2.979 1.00 1.53 H new ATOM 0 HD23 LEU A 65 -9.551 -0.447 -4.612 1.00 1.53 H new ATOM 1010 N GLY A 66 -7.800 3.808 -6.973 1.00 0.80 N ATOM 1011 CA GLY A 66 -7.892 5.184 -7.433 1.00 0.83 C ATOM 1012 C GLY A 66 -6.902 6.074 -6.691 1.00 0.69 C ATOM 1013 O GLY A 66 -7.209 7.225 -6.389 1.00 0.83 O ATOM 0 H GLY A 66 -7.078 3.270 -7.452 1.00 0.80 H new ATOM 0 HA2 GLY A 66 -7.694 5.227 -8.504 1.00 0.83 H new ATOM 0 HA3 GLY A 66 -8.905 5.555 -7.281 1.00 0.83 H new ATOM 1017 N PHE A 67 -5.706 5.544 -6.422 1.00 0.54 N ATOM 1018 CA PHE A 67 -4.583 6.281 -5.859 1.00 0.52 C ATOM 1019 C PHE A 67 -3.377 6.044 -6.766 1.00 0.60 C ATOM 1020 O PHE A 67 -3.460 5.216 -7.668 1.00 0.75 O ATOM 1021 CB PHE A 67 -4.318 5.798 -4.427 1.00 0.53 C ATOM 1022 CG PHE A 67 -5.541 5.755 -3.526 1.00 0.48 C ATOM 1023 CD1 PHE A 67 -6.365 6.889 -3.401 1.00 1.62 C ATOM 1024 CD2 PHE A 67 -5.904 4.559 -2.880 1.00 1.66 C ATOM 1025 CE1 PHE A 67 -7.543 6.826 -2.637 1.00 1.59 C ATOM 1026 CE2 PHE A 67 -7.065 4.507 -2.088 1.00 1.71 C ATOM 1027 CZ PHE A 67 -7.878 5.644 -1.956 1.00 0.55 C ATOM 0 H PHE A 67 -5.491 4.562 -6.597 1.00 0.54 H new ATOM 0 HA PHE A 67 -4.792 7.349 -5.808 1.00 0.52 H new ATOM 0 HB2 PHE A 67 -3.883 4.800 -4.471 1.00 0.53 H new ATOM 0 HB3 PHE A 67 -3.573 6.450 -3.972 1.00 0.53 H new ATOM 0 HD1 PHE A 67 -6.091 7.810 -3.894 1.00 1.62 H new ATOM 0 HD2 PHE A 67 -5.289 3.678 -2.993 1.00 1.66 H new ATOM 0 HE1 PHE A 67 -8.191 7.687 -2.573 1.00 1.59 H new ATOM 0 HE2 PHE A 67 -7.331 3.591 -1.581 1.00 1.71 H new ATOM 0 HZ PHE A 67 -8.759 5.610 -1.332 1.00 0.55 H new ATOM 1037 N GLU A 68 -2.271 6.761 -6.542 1.00 0.63 N ATOM 1038 CA GLU A 68 -1.155 6.806 -7.488 1.00 0.70 C ATOM 1039 C GLU A 68 0.132 6.132 -6.986 1.00 0.65 C ATOM 1040 O GLU A 68 1.103 6.837 -6.717 1.00 0.83 O ATOM 1041 CB GLU A 68 -0.903 8.268 -7.889 1.00 0.92 C ATOM 1042 CG GLU A 68 -2.154 8.961 -8.448 1.00 1.89 C ATOM 1043 CD GLU A 68 -1.833 10.395 -8.834 1.00 2.81 C ATOM 1044 OE1 GLU A 68 -1.018 10.584 -9.761 1.00 3.08 O ATOM 1045 OE2 GLU A 68 -2.281 11.316 -8.121 1.00 4.02 O ATOM 0 H GLU A 68 -2.126 7.323 -5.704 1.00 0.63 H new ATOM 0 HA GLU A 68 -1.447 6.217 -8.358 1.00 0.70 H new ATOM 0 HB2 GLU A 68 -0.546 8.821 -7.020 1.00 0.92 H new ATOM 0 HB3 GLU A 68 -0.111 8.302 -8.637 1.00 0.92 H new ATOM 0 HG2 GLU A 68 -2.522 8.417 -9.318 1.00 1.89 H new ATOM 0 HG3 GLU A 68 -2.950 8.947 -7.703 1.00 1.89 H new ATOM 1052 N PRO A 69 0.186 4.793 -6.871 1.00 0.57 N ATOM 1053 CA PRO A 69 1.331 4.092 -6.309 1.00 0.61 C ATOM 1054 C PRO A 69 2.559 4.131 -7.222 1.00 0.69 C ATOM 1055 O PRO A 69 2.617 3.468 -8.254 1.00 1.09 O ATOM 1056 CB PRO A 69 0.861 2.664 -6.046 1.00 0.60 C ATOM 1057 CG PRO A 69 -0.225 2.465 -7.092 1.00 0.57 C ATOM 1058 CD PRO A 69 -0.868 3.845 -7.190 1.00 0.59 C ATOM 0 HA PRO A 69 1.662 4.577 -5.391 1.00 0.61 H new ATOM 0 HB2 PRO A 69 1.671 1.944 -6.163 1.00 0.60 H new ATOM 0 HB3 PRO A 69 0.474 2.546 -5.034 1.00 0.60 H new ATOM 0 HG2 PRO A 69 0.190 2.145 -8.048 1.00 0.57 H new ATOM 0 HG3 PRO A 69 -0.945 1.706 -6.786 1.00 0.57 H new ATOM 0 HD2 PRO A 69 -1.265 4.022 -8.190 1.00 0.59 H new ATOM 0 HD3 PRO A 69 -1.702 3.939 -6.495 1.00 0.59 H new ATOM 1066 N SER A 70 3.573 4.870 -6.778 1.00 0.76 N ATOM 1067 CA SER A 70 4.946 4.745 -7.230 1.00 0.94 C ATOM 1068 C SER A 70 5.541 3.439 -6.691 1.00 1.47 C ATOM 1069 O SER A 70 4.925 2.724 -5.904 1.00 2.55 O ATOM 1070 CB SER A 70 5.721 5.972 -6.717 1.00 1.62 C ATOM 1071 OG SER A 70 7.122 5.865 -6.909 1.00 3.41 O ATOM 0 H SER A 70 3.452 5.595 -6.070 1.00 0.76 H new ATOM 0 HA SER A 70 5.006 4.711 -8.318 1.00 0.94 H new ATOM 0 HB2 SER A 70 5.357 6.864 -7.228 1.00 1.62 H new ATOM 0 HB3 SER A 70 5.515 6.107 -5.655 1.00 1.62 H new ATOM 0 HG SER A 70 7.514 5.348 -6.175 1.00 3.41 H new ATOM 1077 N LEU A 71 6.791 3.177 -7.073 1.00 1.16 N ATOM 1078 CA LEU A 71 7.675 2.279 -6.348 1.00 1.46 C ATOM 1079 C LEU A 71 8.227 3.024 -5.120 1.00 1.73 C ATOM 1080 O LEU A 71 7.706 4.085 -4.757 1.00 2.35 O ATOM 1081 CB LEU A 71 8.777 1.777 -7.299 1.00 1.50 C ATOM 1082 CG LEU A 71 9.663 2.900 -7.878 1.00 2.53 C ATOM 1083 CD1 LEU A 71 11.131 2.462 -7.884 1.00 3.39 C ATOM 1084 CD2 LEU A 71 9.251 3.257 -9.312 1.00 3.93 C ATOM 0 H LEU A 71 7.218 3.589 -7.903 1.00 1.16 H new ATOM 0 HA LEU A 71 7.145 1.398 -5.986 1.00 1.46 H new ATOM 0 HB2 LEU A 71 9.409 1.068 -6.764 1.00 1.50 H new ATOM 0 HB3 LEU A 71 8.313 1.233 -8.122 1.00 1.50 H new ATOM 0 HG LEU A 71 9.533 3.778 -7.245 1.00 2.53 H new ATOM 0 HD11 LEU A 71 11.748 3.262 -8.294 1.00 3.39 H new ATOM 0 HD12 LEU A 71 11.450 2.245 -6.865 1.00 3.39 H new ATOM 0 HD13 LEU A 71 11.241 1.568 -8.497 1.00 3.39 H new ATOM 0 HD21 LEU A 71 9.896 4.051 -9.689 1.00 3.93 H new ATOM 0 HD22 LEU A 71 9.349 2.377 -9.948 1.00 3.93 H new ATOM 0 HD23 LEU A 71 8.215 3.596 -9.319 1.00 3.93 H new