USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 447 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 83 TYR OH : rot 3:sc= 0.47 USER MOD Set 1.2: A 118 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -160:sc= -0.187 (180deg=-0.801) USER MOD Single : A 84 ASN : amide:sc= -2.13 X(o=-2.1,f=-2.4) USER MOD Single : A 85 THR OG1 : rot -75:sc= 0.587 USER MOD Single : A 86 SER OG : rot -40:sc= 0.81 USER MOD Single : A 92 THR OG1 : rot 13:sc= 0.0141 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= -1.1! K(o=-1.1!,f=-0.038) USER MOD Single : A 98 GLN : amide:sc= -0.207 X(o=-0.21,f=-0.44) USER MOD Single : A 99 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= -0.324 X(o=-0.32,f=0) USER MOD Single : A 103 ASN : amide:sc= -0.192 K(o=-0.19,f=-6.5!) USER MOD Single : A 105 MET CE :methyl 142:sc= -0.303 (180deg=-1.24) USER MOD Single : A 109 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.65) USER MOD Single : A 112 LYS NZ :NH3+ -175:sc= 0.427 (180deg=0.286) USER MOD Single : A 117 ASN : amide:sc= -0.799 K(o=-0.8,f=0.026) USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -4.729 -8.517 -2.808 1.00 0.65 N ATOM 116 CA VAL A 57 -3.530 -8.347 -3.602 1.00 0.65 C ATOM 117 C VAL A 57 -2.416 -9.257 -3.117 1.00 0.69 C ATOM 118 O VAL A 57 -2.070 -9.245 -1.936 1.00 0.68 O ATOM 119 CB VAL A 57 -3.027 -6.902 -3.518 1.00 0.57 C ATOM 120 CG1 VAL A 57 -1.987 -6.633 -4.588 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.177 -5.914 -3.600 1.00 0.56 C ATOM 0 HA VAL A 57 -3.791 -8.599 -4.630 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.551 -6.765 -2.547 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.643 -5.601 -4.510 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.142 -7.308 -4.452 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.427 -6.796 -5.572 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.789 -4.897 -3.538 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.702 -6.044 -4.546 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.867 -6.090 -2.775 1.00 0.56 H new ATOM 131 N LEU A 58 -1.851 -10.025 -4.029 1.00 0.80 N ATOM 132 CA LEU A 58 -0.742 -10.899 -3.700 1.00 0.86 C ATOM 133 C LEU A 58 0.576 -10.127 -3.758 1.00 0.85 C ATOM 134 O LEU A 58 0.962 -9.607 -4.806 1.00 0.93 O ATOM 135 CB LEU A 58 -0.699 -12.094 -4.657 1.00 1.02 C ATOM 136 CG LEU A 58 0.325 -13.173 -4.308 1.00 1.10 C ATOM 137 CD1 LEU A 58 -0.187 -14.019 -3.156 1.00 1.08 C ATOM 138 CD2 LEU A 58 0.623 -14.042 -5.520 1.00 1.27 C ATOM 0 H LEU A 58 -2.143 -10.061 -5.006 1.00 0.80 H new ATOM 0 HA LEU A 58 -0.885 -11.272 -2.686 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -1.688 -12.551 -4.686 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -0.488 -11.727 -5.661 1.00 1.02 H new ATOM 0 HG LEU A 58 1.253 -12.690 -4.003 1.00 1.10 H new ATOM 0 HD11 LEU A 58 0.548 -14.786 -2.913 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -0.352 -13.385 -2.285 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -1.125 -14.494 -3.442 1.00 1.08 H new ATOM 0 HD21 LEU A 58 1.354 -14.804 -5.250 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -0.295 -14.523 -5.857 1.00 1.27 H new ATOM 0 HD23 LEU A 58 1.024 -13.422 -6.322 1.00 1.27 H new ATOM 150 N TYR A 59 1.242 -10.035 -2.621 1.00 0.81 N ATOM 151 CA TYR A 59 2.549 -9.412 -2.545 1.00 0.83 C ATOM 152 C TYR A 59 3.560 -10.441 -2.039 1.00 0.90 C ATOM 153 O TYR A 59 3.402 -11.001 -0.951 1.00 0.87 O ATOM 154 CB TYR A 59 2.520 -8.167 -1.630 1.00 0.73 C ATOM 155 CG TYR A 59 2.769 -8.460 -0.163 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.773 -8.998 0.643 1.00 0.63 C ATOM 157 CD2 TYR A 59 4.016 -8.225 0.405 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.016 -9.295 1.971 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.263 -8.513 1.734 1.00 0.73 C ATOM 160 CZ TYR A 59 3.259 -9.048 2.512 1.00 0.71 C ATOM 161 OH TYR A 59 3.500 -9.352 3.835 1.00 0.79 O ATOM 0 H TYR A 59 0.894 -10.388 -1.730 1.00 0.81 H new ATOM 0 HA TYR A 59 2.844 -9.073 -3.538 1.00 0.83 H new ATOM 0 HB2 TYR A 59 3.271 -7.458 -1.979 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.550 -7.680 -1.731 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.795 -9.187 0.226 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.806 -7.810 -0.203 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.234 -9.719 2.583 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.236 -8.320 2.160 1.00 0.73 H new ATOM 0 HH TYR A 59 4.425 -9.119 4.061 1.00 0.79 H new ATOM 171 N GLU A 60 4.547 -10.743 -2.868 1.00 1.03 N ATOM 172 CA GLU A 60 5.661 -11.618 -2.485 1.00 1.14 C ATOM 173 C GLU A 60 5.195 -12.986 -1.981 1.00 1.16 C ATOM 174 O GLU A 60 5.950 -13.711 -1.335 1.00 1.25 O ATOM 175 CB GLU A 60 6.511 -10.935 -1.422 1.00 1.15 C ATOM 176 CG GLU A 60 6.965 -9.550 -1.832 1.00 1.21 C ATOM 177 CD GLU A 60 7.918 -9.568 -3.005 1.00 2.02 C ATOM 178 OE1 GLU A 60 9.119 -9.839 -2.798 1.00 1.94 O ATOM 179 OE2 GLU A 60 7.467 -9.316 -4.143 1.00 3.04 O ATOM 0 H GLU A 60 4.605 -10.393 -3.824 1.00 1.03 H new ATOM 0 HA GLU A 60 6.253 -11.795 -3.383 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.940 -10.866 -0.496 1.00 1.15 H new ATOM 0 HB3 GLU A 60 7.385 -11.551 -1.212 1.00 1.15 H new ATOM 0 HG2 GLU A 60 6.093 -8.948 -2.088 1.00 1.21 H new ATOM 0 HG3 GLU A 60 7.449 -9.066 -0.984 1.00 1.21 H new ATOM 186 N GLY A 61 3.952 -13.321 -2.278 1.00 1.11 N ATOM 187 CA GLY A 61 3.414 -14.612 -1.890 1.00 1.17 C ATOM 188 C GLY A 61 2.293 -14.532 -0.861 1.00 1.11 C ATOM 189 O GLY A 61 1.597 -15.521 -0.630 1.00 1.23 O ATOM 0 H GLY A 61 3.300 -12.721 -2.783 1.00 1.11 H new ATOM 0 HA2 GLY A 61 3.042 -15.121 -2.779 1.00 1.17 H new ATOM 0 HA3 GLY A 61 4.221 -15.224 -1.487 1.00 1.17 H new ATOM 193 N LYS A 62 2.113 -13.372 -0.238 1.00 0.99 N ATOM 194 CA LYS A 62 1.024 -13.180 0.720 1.00 0.94 C ATOM 195 C LYS A 62 -0.051 -12.284 0.122 1.00 0.86 C ATOM 196 O LYS A 62 0.222 -11.490 -0.763 1.00 0.80 O ATOM 197 CB LYS A 62 1.535 -12.556 2.019 1.00 0.87 C ATOM 198 CG LYS A 62 0.502 -12.585 3.129 1.00 0.89 C ATOM 199 CD LYS A 62 1.048 -12.068 4.443 1.00 0.91 C ATOM 200 CE LYS A 62 2.202 -12.917 4.938 1.00 1.15 C ATOM 201 NZ LYS A 62 2.570 -12.602 6.341 1.00 1.52 N ATOM 0 H LYS A 62 2.703 -12.552 -0.377 1.00 0.99 H new ATOM 0 HA LYS A 62 0.603 -14.160 0.944 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.428 -13.088 2.346 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.830 -11.524 1.830 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.359 -11.984 2.836 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.147 -13.607 3.264 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.380 -11.037 4.320 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.254 -12.060 5.190 1.00 0.91 H new ATOM 0 HE2 LYS A 62 1.934 -13.971 4.863 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.067 -12.762 4.294 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.363 -13.207 6.636 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 2.852 -11.603 6.410 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 1.753 -12.775 6.961 1.00 1.52 H new ATOM 215 N GLU A 63 -1.268 -12.409 0.617 1.00 0.88 N ATOM 216 CA GLU A 63 -2.384 -11.609 0.119 1.00 0.82 C ATOM 217 C GLU A 63 -2.811 -10.558 1.143 1.00 0.70 C ATOM 218 O GLU A 63 -2.895 -10.841 2.339 1.00 0.74 O ATOM 219 CB GLU A 63 -3.564 -12.513 -0.229 1.00 0.98 C ATOM 220 CG GLU A 63 -3.368 -13.303 -1.510 1.00 1.11 C ATOM 221 CD GLU A 63 -4.435 -14.361 -1.703 1.00 1.37 C ATOM 222 OE1 GLU A 63 -5.512 -14.043 -2.245 1.00 1.59 O ATOM 223 OE2 GLU A 63 -4.200 -15.523 -1.305 1.00 1.49 O ATOM 0 H GLU A 63 -1.515 -13.057 1.365 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.053 -11.090 -0.780 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -3.734 -13.208 0.594 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.463 -11.903 -0.322 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -3.378 -12.621 -2.360 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -2.387 -13.778 -1.495 1.00 1.11 H new ATOM 230 N PHE A 64 -3.065 -9.348 0.661 1.00 0.59 N ATOM 231 CA PHE A 64 -3.538 -8.256 1.506 1.00 0.49 C ATOM 232 C PHE A 64 -4.714 -7.547 0.859 1.00 0.47 C ATOM 233 O PHE A 64 -5.023 -7.801 -0.297 1.00 0.54 O ATOM 234 CB PHE A 64 -2.430 -7.238 1.766 1.00 0.39 C ATOM 235 CG PHE A 64 -1.916 -7.259 3.178 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.613 -6.626 4.193 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.735 -7.909 3.488 1.00 0.46 C ATOM 238 CE1 PHE A 64 -2.146 -6.647 5.493 1.00 0.63 C ATOM 239 CE2 PHE A 64 -0.259 -7.934 4.783 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.964 -7.301 5.789 1.00 0.64 C ATOM 0 H PHE A 64 -2.950 -9.096 -0.321 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.850 -8.694 2.454 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.602 -7.431 1.084 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.804 -6.240 1.539 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.534 -6.109 3.966 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.178 -8.404 2.706 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -2.703 -6.154 6.276 1.00 0.63 H new ATOM 0 HE2 PHE A 64 0.663 -8.448 5.010 1.00 0.56 H new ATOM 0 HZ PHE A 64 -0.593 -7.317 6.803 1.00 0.64 H new ATOM 250 N ASP A 65 -5.347 -6.654 1.609 1.00 0.42 N ATOM 251 CA ASP A 65 -6.501 -5.895 1.119 1.00 0.42 C ATOM 252 C ASP A 65 -6.135 -5.135 -0.149 1.00 0.39 C ATOM 253 O ASP A 65 -6.590 -5.463 -1.243 1.00 0.45 O ATOM 254 CB ASP A 65 -6.990 -4.884 2.174 1.00 0.43 C ATOM 255 CG ASP A 65 -7.594 -5.513 3.417 1.00 0.66 C ATOM 256 OD1 ASP A 65 -7.301 -6.691 3.705 1.00 1.23 O ATOM 257 OD2 ASP A 65 -8.351 -4.812 4.130 1.00 1.04 O ATOM 0 H ASP A 65 -5.081 -6.433 2.569 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.297 -6.609 0.910 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.151 -4.255 2.472 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.732 -4.230 1.716 1.00 0.43 H new ATOM 262 N TYR A 66 -5.305 -4.119 0.017 1.00 0.33 N ATOM 263 CA TYR A 66 -4.849 -3.304 -1.094 1.00 0.33 C ATOM 264 C TYR A 66 -3.368 -3.001 -0.966 1.00 0.30 C ATOM 265 O TYR A 66 -2.978 -2.126 -0.198 1.00 0.28 O ATOM 266 CB TYR A 66 -5.628 -1.987 -1.155 1.00 0.36 C ATOM 267 CG TYR A 66 -6.944 -2.074 -1.893 1.00 0.44 C ATOM 268 CD1 TYR A 66 -6.998 -1.846 -3.261 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.127 -2.377 -1.230 1.00 0.49 C ATOM 270 CE1 TYR A 66 -8.190 -1.910 -3.947 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.327 -2.445 -1.914 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.351 -2.213 -3.271 1.00 0.74 C ATOM 273 OH TYR A 66 -10.542 -2.278 -3.960 1.00 0.92 O ATOM 0 H TYR A 66 -4.930 -3.837 0.923 1.00 0.33 H new ATOM 0 HA TYR A 66 -5.023 -3.868 -2.011 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.818 -1.644 -0.138 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.005 -1.232 -1.635 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.089 -1.614 -3.797 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -8.109 -2.562 -0.166 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -8.214 -1.723 -5.010 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.240 -2.679 -1.387 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.267 -2.503 -3.340 1.00 0.92 H new ATOM 283 N VAL A 67 -2.531 -3.728 -1.687 1.00 0.33 N ATOM 284 CA VAL A 67 -1.122 -3.387 -1.722 1.00 0.31 C ATOM 285 C VAL A 67 -0.857 -2.469 -2.913 1.00 0.33 C ATOM 286 O VAL A 67 -1.411 -2.663 -3.999 1.00 0.41 O ATOM 287 CB VAL A 67 -0.183 -4.626 -1.751 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.880 -5.851 -1.186 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.379 -4.896 -3.139 1.00 0.41 C ATOM 0 H VAL A 67 -2.796 -4.540 -2.244 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.889 -2.869 -0.792 1.00 0.31 H new ATOM 0 HB VAL A 67 0.669 -4.396 -1.111 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.201 -6.703 -1.218 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.173 -5.659 -0.154 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.767 -6.071 -1.780 1.00 0.36 H new ATOM 0 HG21 VAL A 67 1.028 -5.771 -3.105 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.440 -5.079 -3.834 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.953 -4.032 -3.474 1.00 0.41 H new ATOM 299 N PHE A 68 -0.045 -1.455 -2.689 1.00 0.28 N ATOM 300 CA PHE A 68 0.268 -0.477 -3.718 1.00 0.30 C ATOM 301 C PHE A 68 1.493 -0.919 -4.503 1.00 0.27 C ATOM 302 O PHE A 68 2.377 -1.569 -3.960 1.00 0.24 O ATOM 303 CB PHE A 68 0.521 0.884 -3.065 1.00 0.30 C ATOM 304 CG PHE A 68 0.941 1.958 -4.027 1.00 0.35 C ATOM 305 CD1 PHE A 68 0.186 2.248 -5.149 1.00 0.41 C ATOM 306 CD2 PHE A 68 2.101 2.669 -3.802 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.584 3.233 -6.032 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.508 3.657 -4.679 1.00 0.44 C ATOM 309 CZ PHE A 68 1.747 3.938 -5.795 1.00 0.48 C ATOM 0 H PHE A 68 0.415 -1.284 -1.795 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.573 -0.394 -4.406 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.387 1.204 -2.554 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.293 0.772 -2.303 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.725 1.698 -5.337 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.699 2.451 -2.930 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.013 3.451 -6.905 1.00 0.46 H new ATOM 0 HE2 PHE A 68 3.418 4.207 -4.491 1.00 0.44 H new ATOM 0 HZ PHE A 68 2.061 4.709 -6.483 1.00 0.48 H new ATOM 319 N SER A 69 1.536 -0.581 -5.778 1.00 0.32 N ATOM 320 CA SER A 69 2.676 -0.917 -6.609 1.00 0.32 C ATOM 321 C SER A 69 3.549 0.311 -6.802 1.00 0.36 C ATOM 322 O SER A 69 3.119 1.312 -7.375 1.00 0.44 O ATOM 323 CB SER A 69 2.208 -1.472 -7.954 1.00 0.42 C ATOM 324 OG SER A 69 3.298 -1.850 -8.780 1.00 1.38 O ATOM 0 H SER A 69 0.794 -0.074 -6.261 1.00 0.32 H new ATOM 0 HA SER A 69 3.266 -1.689 -6.114 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.564 -2.335 -7.786 1.00 0.42 H new ATOM 0 HB3 SER A 69 1.607 -0.721 -8.467 1.00 0.42 H new ATOM 0 HG SER A 69 2.958 -2.201 -9.629 1.00 1.38 H new ATOM 330 N ILE A 70 4.768 0.220 -6.313 1.00 0.34 N ATOM 331 CA ILE A 70 5.691 1.332 -6.328 1.00 0.43 C ATOM 332 C ILE A 70 6.786 1.110 -7.359 1.00 0.45 C ATOM 333 O ILE A 70 7.523 0.113 -7.300 1.00 0.43 O ATOM 334 CB ILE A 70 6.326 1.539 -4.936 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.227 1.582 -3.867 1.00 0.52 C ATOM 336 CG2 ILE A 70 7.167 2.810 -4.916 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.664 2.150 -2.538 1.00 0.51 C ATOM 0 H ILE A 70 5.146 -0.629 -5.893 1.00 0.34 H new ATOM 0 HA ILE A 70 5.127 2.226 -6.595 1.00 0.43 H new ATOM 0 HB ILE A 70 6.988 0.702 -4.716 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.394 2.175 -4.245 1.00 0.52 H new ATOM 0 HG13 ILE A 70 4.852 0.571 -3.709 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.607 2.940 -3.927 1.00 0.64 H new ATOM 0 HG22 ILE A 70 7.961 2.733 -5.659 1.00 0.64 H new ATOM 0 HG23 ILE A 70 6.536 3.668 -5.148 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.823 2.141 -1.844 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.475 1.545 -2.133 1.00 0.51 H new ATOM 0 HD13 ILE A 70 6.010 3.174 -2.676 1.00 0.51 H new ATOM 445 N TYR A 79 7.993 -2.797 -5.825 1.00 0.36 N ATOM 446 CA TYR A 79 7.767 -2.455 -4.438 1.00 0.35 C ATOM 447 C TYR A 79 6.278 -2.444 -4.175 1.00 0.32 C ATOM 448 O TYR A 79 5.541 -1.713 -4.820 1.00 0.43 O ATOM 449 CB TYR A 79 8.383 -1.091 -4.138 1.00 0.43 C ATOM 450 CG TYR A 79 9.856 -1.031 -4.468 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.769 -1.806 -3.769 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.328 -0.224 -5.494 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.117 -1.772 -4.076 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.673 -0.188 -5.810 1.00 0.89 C ATOM 455 CZ TYR A 79 12.562 -0.964 -5.098 1.00 0.83 C ATOM 456 OH TYR A 79 13.904 -0.932 -5.411 1.00 1.00 O ATOM 0 HA TYR A 79 8.238 -3.191 -3.786 1.00 0.35 H new ATOM 0 HB2 TYR A 79 7.856 -0.326 -4.708 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.241 -0.857 -3.083 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.422 -2.447 -2.972 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.634 0.385 -6.054 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.817 -2.376 -3.517 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.026 0.445 -6.611 1.00 0.89 H new ATOM 0 HH TYR A 79 14.051 -0.313 -6.156 1.00 1.00 H new ATOM 466 N LYS A 80 5.824 -3.266 -3.253 1.00 0.23 N ATOM 467 CA LYS A 80 4.399 -3.368 -3.011 1.00 0.21 C ATOM 468 C LYS A 80 4.078 -2.984 -1.580 1.00 0.19 C ATOM 469 O LYS A 80 4.695 -3.491 -0.650 1.00 0.20 O ATOM 470 CB LYS A 80 3.889 -4.785 -3.306 1.00 0.25 C ATOM 471 CG LYS A 80 4.256 -5.297 -4.690 1.00 0.29 C ATOM 472 CD LYS A 80 3.812 -4.344 -5.792 1.00 0.30 C ATOM 473 CE LYS A 80 2.327 -4.458 -6.108 1.00 0.48 C ATOM 474 NZ LYS A 80 1.910 -5.862 -6.375 1.00 0.80 N ATOM 0 H LYS A 80 6.408 -3.864 -2.668 1.00 0.23 H new ATOM 0 HA LYS A 80 3.893 -2.677 -3.685 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.291 -5.468 -2.558 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.804 -4.799 -3.200 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.335 -5.440 -4.748 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.796 -6.273 -4.848 1.00 0.29 H new ATOM 0 HD2 LYS A 80 4.038 -3.320 -5.493 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.388 -4.547 -6.695 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.749 -4.063 -5.273 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.095 -3.841 -6.976 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.013 -5.864 -6.902 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 2.643 -6.341 -6.937 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 1.782 -6.364 -5.473 1.00 0.80 H new ATOM 488 N LEU A 81 3.117 -2.087 -1.416 1.00 0.20 N ATOM 489 CA LEU A 81 2.731 -1.594 -0.098 1.00 0.18 C ATOM 490 C LEU A 81 1.410 -2.220 0.330 1.00 0.19 C ATOM 491 O LEU A 81 0.346 -1.670 0.055 1.00 0.20 O ATOM 492 CB LEU A 81 2.571 -0.075 -0.141 1.00 0.19 C ATOM 493 CG LEU A 81 2.865 0.683 1.155 1.00 0.19 C ATOM 494 CD1 LEU A 81 1.987 1.907 1.237 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.660 -0.188 2.382 1.00 0.20 C ATOM 0 H LEU A 81 2.585 -1.681 -2.186 1.00 0.20 H new ATOM 0 HA LEU A 81 3.508 -1.864 0.617 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.227 0.314 -0.919 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.548 0.151 -0.443 1.00 0.19 H new ATOM 0 HG LEU A 81 3.914 0.980 1.137 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.198 2.445 2.161 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.188 2.556 0.385 1.00 0.23 H new ATOM 0 HD13 LEU A 81 0.940 1.605 1.224 1.00 0.23 H new ATOM 0 HD21 LEU A 81 2.880 0.390 3.279 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.626 -0.531 2.416 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.327 -1.049 2.333 1.00 0.20 H new ATOM 507 N PRO A 82 1.462 -3.367 1.007 1.00 0.22 N ATOM 508 CA PRO A 82 0.273 -4.073 1.478 1.00 0.23 C ATOM 509 C PRO A 82 -0.467 -3.305 2.554 1.00 0.20 C ATOM 510 O PRO A 82 0.013 -3.165 3.676 1.00 0.19 O ATOM 511 CB PRO A 82 0.828 -5.373 2.054 1.00 0.28 C ATOM 512 CG PRO A 82 2.196 -5.483 1.498 1.00 0.31 C ATOM 513 CD PRO A 82 2.683 -4.073 1.376 1.00 0.27 C ATOM 0 HA PRO A 82 -0.450 -4.218 0.675 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.845 -5.347 3.144 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.215 -6.227 1.766 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.842 -6.068 2.153 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.189 -5.983 0.529 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.103 -3.703 2.311 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.459 -3.973 0.617 1.00 0.27 H new ATOM 521 N TYR A 83 -1.643 -2.825 2.209 1.00 0.22 N ATOM 522 CA TYR A 83 -2.450 -2.067 3.138 1.00 0.21 C ATOM 523 C TYR A 83 -3.719 -2.826 3.472 1.00 0.21 C ATOM 524 O TYR A 83 -4.469 -3.218 2.579 1.00 0.22 O ATOM 525 CB TYR A 83 -2.792 -0.693 2.551 1.00 0.27 C ATOM 526 CG TYR A 83 -3.801 0.085 3.365 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.592 0.321 4.715 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.960 0.586 2.786 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.500 1.030 5.464 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.880 1.297 3.533 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.642 1.514 4.874 1.00 0.86 C ATOM 532 OH TYR A 83 -6.540 2.225 5.631 1.00 1.10 O ATOM 0 H TYR A 83 -2.062 -2.948 1.287 1.00 0.22 H new ATOM 0 HA TYR A 83 -1.879 -1.920 4.055 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.877 -0.106 2.467 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.179 -0.826 1.541 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -2.698 -0.060 5.187 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.145 0.417 1.735 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.316 1.206 6.514 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.778 1.680 3.070 1.00 0.82 H new ATOM 0 HH TYR A 83 -6.191 2.329 6.541 1.00 1.10 H new ATOM 542 N ASN A 84 -3.942 -3.053 4.755 1.00 0.27 N ATOM 543 CA ASN A 84 -5.202 -3.567 5.217 1.00 0.31 C ATOM 544 C ASN A 84 -6.048 -2.374 5.630 1.00 0.32 C ATOM 545 O ASN A 84 -5.572 -1.479 6.318 1.00 0.39 O ATOM 546 CB ASN A 84 -4.998 -4.546 6.379 1.00 0.44 C ATOM 547 CG ASN A 84 -4.554 -3.890 7.675 1.00 1.14 C ATOM 548 OD1 ASN A 84 -5.381 -3.496 8.498 1.00 1.98 O ATOM 549 ND2 ASN A 84 -3.247 -3.792 7.878 1.00 2.00 N ATOM 0 H ASN A 84 -3.257 -2.886 5.492 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.706 -4.127 4.430 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.931 -5.081 6.557 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -4.255 -5.289 6.088 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -2.895 -3.378 8.741 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -2.594 -4.131 7.171 1.00 2.00 H new ATOM 556 N THR A 85 -7.290 -2.360 5.197 1.00 0.32 N ATOM 557 CA THR A 85 -8.108 -1.152 5.229 1.00 0.34 C ATOM 558 C THR A 85 -8.414 -0.645 6.644 1.00 0.35 C ATOM 559 O THR A 85 -8.989 0.433 6.815 1.00 0.40 O ATOM 560 CB THR A 85 -9.409 -1.380 4.446 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.025 -2.609 4.869 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.108 -1.451 2.962 1.00 0.41 C ATOM 0 H THR A 85 -7.765 -3.177 4.814 1.00 0.32 H new ATOM 0 HA THR A 85 -7.518 -0.368 4.755 1.00 0.34 H new ATOM 0 HB THR A 85 -10.089 -0.551 4.639 1.00 0.37 H new ATOM 0 HG1 THR A 85 -9.532 -3.368 4.493 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.034 -1.613 2.410 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.651 -0.516 2.638 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.422 -2.276 2.769 1.00 0.41 H new ATOM 570 N SER A 86 -8.030 -1.411 7.648 1.00 0.33 N ATOM 571 CA SER A 86 -8.256 -1.022 9.033 1.00 0.37 C ATOM 572 C SER A 86 -6.973 -0.498 9.692 1.00 0.31 C ATOM 573 O SER A 86 -6.926 -0.315 10.912 1.00 0.33 O ATOM 574 CB SER A 86 -8.806 -2.214 9.820 1.00 0.49 C ATOM 575 OG SER A 86 -9.159 -1.842 11.143 1.00 1.30 O ATOM 0 H SER A 86 -7.559 -2.308 7.533 1.00 0.33 H new ATOM 0 HA SER A 86 -8.984 -0.211 9.042 1.00 0.37 H new ATOM 0 HB2 SER A 86 -9.680 -2.618 9.308 1.00 0.49 H new ATOM 0 HB3 SER A 86 -8.059 -3.008 9.850 1.00 0.49 H new ATOM 0 HG SER A 86 -8.487 -1.224 11.499 1.00 1.30 H new ATOM 581 N ASP A 87 -5.945 -0.246 8.892 1.00 0.29 N ATOM 582 CA ASP A 87 -4.652 0.188 9.423 1.00 0.28 C ATOM 583 C ASP A 87 -4.403 1.663 9.100 1.00 0.20 C ATOM 584 O ASP A 87 -4.986 2.210 8.159 1.00 0.22 O ATOM 585 CB ASP A 87 -3.529 -0.669 8.841 1.00 0.38 C ATOM 586 CG ASP A 87 -2.332 -0.786 9.769 1.00 0.93 C ATOM 587 OD1 ASP A 87 -2.322 -1.713 10.606 1.00 1.37 O ATOM 588 OD2 ASP A 87 -1.390 0.027 9.658 1.00 1.55 O ATOM 0 H ASP A 87 -5.977 -0.333 7.876 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.668 0.067 10.506 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -3.914 -1.666 8.626 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -3.206 -0.240 7.892 1.00 0.38 H new ATOM 593 N ASP A 88 -3.558 2.306 9.899 1.00 0.19 N ATOM 594 CA ASP A 88 -3.251 3.724 9.713 1.00 0.14 C ATOM 595 C ASP A 88 -2.165 3.914 8.662 1.00 0.12 C ATOM 596 O ASP A 88 -1.230 3.118 8.595 1.00 0.15 O ATOM 597 CB ASP A 88 -2.783 4.370 11.020 1.00 0.18 C ATOM 598 CG ASP A 88 -3.814 4.298 12.127 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.862 4.969 12.016 1.00 0.41 O ATOM 600 OD2 ASP A 88 -3.596 3.549 13.105 1.00 0.39 O ATOM 0 H ASP A 88 -3.072 1.870 10.683 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.171 4.205 9.382 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -1.868 3.879 11.352 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.534 5.414 10.832 1.00 0.18 H new ATOM 605 N PRO A 89 -2.253 4.977 7.847 1.00 0.11 N ATOM 606 CA PRO A 89 -1.322 5.209 6.737 1.00 0.11 C ATOM 607 C PRO A 89 0.134 5.160 7.162 1.00 0.10 C ATOM 608 O PRO A 89 0.899 4.313 6.694 1.00 0.11 O ATOM 609 CB PRO A 89 -1.678 6.617 6.241 1.00 0.13 C ATOM 610 CG PRO A 89 -2.562 7.199 7.288 1.00 0.15 C ATOM 611 CD PRO A 89 -3.259 6.044 7.935 1.00 0.13 C ATOM 0 HA PRO A 89 -1.421 4.434 5.977 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.782 7.222 6.104 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.186 6.576 5.277 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -1.981 7.762 8.019 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.281 7.892 6.850 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.531 6.261 8.968 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.178 5.780 7.412 1.00 0.13 H new ATOM 619 N TRP A 90 0.498 6.060 8.059 1.00 0.12 N ATOM 620 CA TRP A 90 1.873 6.189 8.513 1.00 0.14 C ATOM 621 C TRP A 90 2.393 4.891 9.128 1.00 0.13 C ATOM 622 O TRP A 90 3.591 4.643 9.122 1.00 0.14 O ATOM 623 CB TRP A 90 1.977 7.346 9.508 1.00 0.19 C ATOM 624 CG TRP A 90 0.857 7.375 10.506 1.00 0.95 C ATOM 625 CD1 TRP A 90 0.729 6.601 11.620 1.00 1.84 C ATOM 626 CD2 TRP A 90 -0.297 8.225 10.471 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.441 6.902 12.271 1.00 2.31 N ATOM 628 CE2 TRP A 90 -1.086 7.902 11.590 1.00 2.19 C ATOM 629 CE3 TRP A 90 -0.741 9.225 9.602 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -2.291 8.543 11.864 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -1.936 9.863 9.874 1.00 3.51 C ATOM 632 CH2 TRP A 90 -2.700 9.518 10.996 1.00 3.56 C ATOM 0 H TRP A 90 -0.148 6.720 8.492 1.00 0.12 H new ATOM 0 HA TRP A 90 2.501 6.402 7.648 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.926 7.274 10.040 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.989 8.288 8.959 1.00 0.19 H new ATOM 0 HD1 TRP A 90 1.444 5.859 11.943 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -0.777 6.454 13.124 1.00 2.31 H new ATOM 0 HE3 TRP A 90 -0.160 9.495 8.732 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -2.881 8.280 12.730 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -2.287 10.640 9.211 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -3.632 10.033 11.180 1.00 3.56 H new ATOM 643 N LEU A 91 1.490 4.068 9.650 1.00 0.13 N ATOM 644 CA LEU A 91 1.874 2.786 10.220 1.00 0.15 C ATOM 645 C LEU A 91 2.096 1.754 9.122 1.00 0.15 C ATOM 646 O LEU A 91 3.162 1.142 9.042 1.00 0.18 O ATOM 647 CB LEU A 91 0.805 2.281 11.188 1.00 0.17 C ATOM 648 CG LEU A 91 0.541 3.175 12.397 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.439 2.501 13.341 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.840 3.489 13.115 1.00 0.33 C ATOM 0 H LEU A 91 0.490 4.267 9.689 1.00 0.13 H new ATOM 0 HA LEU A 91 2.806 2.930 10.766 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.128 2.156 10.639 1.00 0.17 H new ATOM 0 HB3 LEU A 91 1.099 1.294 11.545 1.00 0.17 H new ATOM 0 HG LEU A 91 0.104 4.112 12.052 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.620 3.147 14.200 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.379 2.318 12.820 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.023 1.553 13.682 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.636 4.127 13.975 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.302 2.562 13.453 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.517 4.004 12.434 1.00 0.33 H new ATOM 662 N THR A 92 1.082 1.569 8.280 1.00 0.14 N ATOM 663 CA THR A 92 1.149 0.630 7.166 1.00 0.16 C ATOM 664 C THR A 92 2.370 0.910 6.293 1.00 0.14 C ATOM 665 O THR A 92 3.114 0.000 5.919 1.00 0.15 O ATOM 666 CB THR A 92 -0.119 0.729 6.294 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.291 0.496 7.081 1.00 0.25 O ATOM 668 CG2 THR A 92 -0.073 -0.264 5.145 1.00 0.20 C ATOM 0 H THR A 92 0.194 2.065 8.351 1.00 0.14 H new ATOM 0 HA THR A 92 1.226 -0.373 7.586 1.00 0.16 H new ATOM 0 HB THR A 92 -0.157 1.738 5.883 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.057 0.522 8.032 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.980 -0.171 4.547 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.796 -0.057 4.520 1.00 0.20 H new ATOM 0 HG23 THR A 92 -0.002 -1.277 5.542 1.00 0.20 H new ATOM 676 N ALA A 93 2.580 2.184 6.012 1.00 0.12 N ATOM 677 CA ALA A 93 3.654 2.617 5.148 1.00 0.12 C ATOM 678 C ALA A 93 4.998 2.404 5.819 1.00 0.11 C ATOM 679 O ALA A 93 5.963 1.991 5.181 1.00 0.11 O ATOM 680 CB ALA A 93 3.447 4.077 4.812 1.00 0.12 C ATOM 0 H ALA A 93 2.008 2.945 6.379 1.00 0.12 H new ATOM 0 HA ALA A 93 3.648 2.028 4.231 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.251 4.418 4.160 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.491 4.201 4.304 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.450 4.665 5.729 1.00 0.12 H new ATOM 686 N TYR A 94 5.042 2.678 7.114 1.00 0.11 N ATOM 687 CA TYR A 94 6.251 2.514 7.902 1.00 0.12 C ATOM 688 C TYR A 94 6.642 1.044 7.935 1.00 0.15 C ATOM 689 O TYR A 94 7.816 0.697 7.832 1.00 0.15 O ATOM 690 CB TYR A 94 5.998 3.023 9.321 1.00 0.15 C ATOM 691 CG TYR A 94 7.251 3.295 10.118 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.939 2.260 10.716 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.728 4.587 10.287 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.076 2.492 11.469 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.866 4.833 11.033 1.00 0.26 C ATOM 696 CZ TYR A 94 9.536 3.781 11.624 1.00 0.30 C ATOM 697 OH TYR A 94 10.666 4.020 12.373 1.00 0.36 O ATOM 0 H TYR A 94 4.242 3.020 7.646 1.00 0.11 H new ATOM 0 HA TYR A 94 7.064 3.085 7.455 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.411 3.940 9.266 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.394 2.289 9.855 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.583 1.248 10.594 1.00 0.23 H new ATOM 0 HD2 TYR A 94 7.203 5.412 9.829 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.599 1.668 11.932 1.00 0.28 H new ATOM 0 HE2 TYR A 94 9.229 5.843 11.153 1.00 0.26 H new ATOM 0 HH TYR A 94 10.856 4.981 12.381 1.00 0.36 H new ATOM 707 N ASN A 95 5.633 0.191 8.067 1.00 0.17 N ATOM 708 CA ASN A 95 5.842 -1.253 8.100 1.00 0.21 C ATOM 709 C ASN A 95 6.529 -1.732 6.823 1.00 0.20 C ATOM 710 O ASN A 95 7.546 -2.418 6.881 1.00 0.22 O ATOM 711 CB ASN A 95 4.508 -1.985 8.275 1.00 0.27 C ATOM 712 CG ASN A 95 4.686 -3.457 8.602 1.00 1.06 C ATOM 713 OD1 ASN A 95 3.896 -4.299 8.176 1.00 1.64 O ATOM 714 ND2 ASN A 95 5.700 -3.775 9.393 1.00 1.91 N ATOM 0 H ASN A 95 4.657 0.475 8.153 1.00 0.17 H new ATOM 0 HA ASN A 95 6.486 -1.479 8.950 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.937 -1.507 9.071 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.922 -1.888 7.361 1.00 0.27 H new ATOM 0 HD21 ASN A 95 5.847 -4.746 9.669 1.00 1.91 H new ATOM 0 HD22 ASN A 95 6.334 -3.049 9.726 1.00 1.91 H new ATOM 721 N PHE A 96 5.975 -1.356 5.673 1.00 0.18 N ATOM 722 CA PHE A 96 6.576 -1.697 4.387 1.00 0.18 C ATOM 723 C PHE A 96 7.938 -1.028 4.228 1.00 0.15 C ATOM 724 O PHE A 96 8.876 -1.635 3.709 1.00 0.17 O ATOM 725 CB PHE A 96 5.648 -1.305 3.233 1.00 0.18 C ATOM 726 CG PHE A 96 6.304 -1.361 1.880 1.00 0.20 C ATOM 727 CD1 PHE A 96 6.794 -2.559 1.381 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.441 -0.215 1.113 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.403 -2.612 0.142 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.047 -0.264 -0.125 1.00 0.25 C ATOM 731 CZ PHE A 96 7.529 -1.462 -0.612 1.00 0.29 C ATOM 0 H PHE A 96 5.112 -0.816 5.606 1.00 0.18 H new ATOM 0 HA PHE A 96 6.721 -2.777 4.360 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.782 -1.967 3.234 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.277 -0.295 3.405 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.698 -3.461 1.968 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.069 0.727 1.489 1.00 0.20 H new ATOM 0 HE1 PHE A 96 7.780 -3.551 -0.236 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.144 0.636 -0.714 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.004 -1.500 -1.581 1.00 0.29 H new ATOM 741 N LEU A 97 8.044 0.211 4.685 1.00 0.12 N ATOM 742 CA LEU A 97 9.295 0.953 4.596 1.00 0.12 C ATOM 743 C LEU A 97 10.397 0.235 5.367 1.00 0.14 C ATOM 744 O LEU A 97 11.544 0.203 4.941 1.00 0.20 O ATOM 745 CB LEU A 97 9.115 2.376 5.129 1.00 0.10 C ATOM 746 CG LEU A 97 9.607 3.474 4.192 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.769 3.485 2.926 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.551 4.827 4.875 1.00 0.10 C ATOM 0 H LEU A 97 7.279 0.725 5.122 1.00 0.12 H new ATOM 0 HA LEU A 97 9.585 1.011 3.547 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.058 2.541 5.336 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.643 2.463 6.078 1.00 0.10 H new ATOM 0 HG LEU A 97 10.645 3.270 3.929 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.125 4.271 2.261 1.00 0.13 H new ATOM 0 HD12 LEU A 97 8.853 2.520 2.425 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.726 3.671 3.182 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.906 5.596 4.189 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.523 5.046 5.165 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.183 4.813 5.763 1.00 0.10 H new ATOM 760 N GLN A 98 10.040 -0.345 6.499 1.00 0.19 N ATOM 761 CA GLN A 98 10.973 -1.157 7.269 1.00 0.26 C ATOM 762 C GLN A 98 11.219 -2.487 6.572 1.00 0.27 C ATOM 763 O GLN A 98 12.361 -2.908 6.394 1.00 0.33 O ATOM 764 CB GLN A 98 10.433 -1.411 8.675 1.00 0.34 C ATOM 765 CG GLN A 98 10.440 -0.181 9.556 1.00 1.08 C ATOM 766 CD GLN A 98 11.829 0.391 9.739 1.00 1.95 C ATOM 767 OE1 GLN A 98 12.266 1.256 8.979 1.00 2.43 O ATOM 768 NE2 GLN A 98 12.539 -0.105 10.738 1.00 2.80 N ATOM 0 H GLN A 98 9.109 -0.270 6.909 1.00 0.19 H new ATOM 0 HA GLN A 98 11.913 -0.611 7.344 1.00 0.26 H new ATOM 0 HB2 GLN A 98 9.413 -1.789 8.601 1.00 0.34 H new ATOM 0 HB3 GLN A 98 11.029 -2.191 9.149 1.00 0.34 H new ATOM 0 HG2 GLN A 98 9.792 0.579 9.119 1.00 1.08 H new ATOM 0 HG3 GLN A 98 10.023 -0.434 10.531 1.00 1.08 H new ATOM 0 HE21 GLN A 98 12.137 -0.821 11.343 1.00 2.80 H new ATOM 0 HE22 GLN A 98 13.489 0.228 10.903 1.00 2.80 H new ATOM 777 N LYS A 99 10.132 -3.122 6.158 1.00 0.27 N ATOM 778 CA LYS A 99 10.175 -4.444 5.545 1.00 0.31 C ATOM 779 C LYS A 99 11.068 -4.459 4.308 1.00 0.30 C ATOM 780 O LYS A 99 11.868 -5.373 4.124 1.00 0.35 O ATOM 781 CB LYS A 99 8.741 -4.872 5.190 1.00 0.34 C ATOM 782 CG LYS A 99 8.609 -6.239 4.525 1.00 0.42 C ATOM 783 CD LYS A 99 8.928 -6.178 3.039 1.00 0.47 C ATOM 784 CE LYS A 99 8.762 -7.533 2.371 1.00 0.79 C ATOM 785 NZ LYS A 99 9.368 -7.560 1.014 1.00 1.30 N ATOM 0 H LYS A 99 9.192 -2.735 6.238 1.00 0.27 H new ATOM 0 HA LYS A 99 10.605 -5.151 6.255 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.144 -4.872 6.102 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.310 -4.122 4.527 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.280 -6.946 5.012 1.00 0.42 H new ATOM 0 HG3 LYS A 99 7.595 -6.614 4.664 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.274 -5.452 2.556 1.00 0.47 H new ATOM 0 HD3 LYS A 99 9.951 -5.827 2.901 1.00 0.47 H new ATOM 0 HE2 LYS A 99 9.224 -8.302 2.990 1.00 0.79 H new ATOM 0 HE3 LYS A 99 7.702 -7.775 2.300 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 9.233 -8.501 0.592 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 8.910 -6.844 0.415 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 10.385 -7.354 1.084 1.00 1.30 H new ATOM 799 N ASN A 100 10.944 -3.447 3.468 1.00 0.26 N ATOM 800 CA ASN A 100 11.705 -3.422 2.230 1.00 0.29 C ATOM 801 C ASN A 100 12.969 -2.593 2.394 1.00 0.28 C ATOM 802 O ASN A 100 13.781 -2.485 1.474 1.00 0.36 O ATOM 803 CB ASN A 100 10.872 -2.855 1.085 1.00 0.33 C ATOM 804 CG ASN A 100 11.234 -3.467 -0.256 1.00 0.52 C ATOM 805 OD1 ASN A 100 10.591 -4.410 -0.709 1.00 1.13 O ATOM 806 ND2 ASN A 100 12.278 -2.955 -0.891 1.00 1.10 N ATOM 0 H ASN A 100 10.334 -2.643 3.616 1.00 0.26 H new ATOM 0 HA ASN A 100 11.977 -4.450 1.991 1.00 0.29 H new ATOM 0 HB2 ASN A 100 9.815 -3.030 1.287 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.013 -1.775 1.038 1.00 0.33 H new ATOM 0 HD21 ASN A 100 12.571 -3.345 -1.787 1.00 1.10 H new ATOM 0 HD22 ASN A 100 12.788 -2.171 -0.484 1.00 1.10 H new ATOM 813 N ASP A 101 13.114 -2.006 3.580 1.00 0.25 N ATOM 814 CA ASP A 101 14.235 -1.118 3.888 1.00 0.27 C ATOM 815 C ASP A 101 14.260 0.085 2.952 1.00 0.24 C ATOM 816 O ASP A 101 15.222 0.295 2.214 1.00 0.28 O ATOM 817 CB ASP A 101 15.577 -1.859 3.822 1.00 0.38 C ATOM 818 CG ASP A 101 15.884 -2.640 5.081 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.256 -2.018 6.101 1.00 1.17 O ATOM 820 OD2 ASP A 101 15.730 -3.880 5.069 1.00 2.01 O ATOM 0 H ASP A 101 12.460 -2.131 4.353 1.00 0.25 H new ATOM 0 HA ASP A 101 14.088 -0.764 4.908 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.568 -2.541 2.971 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.375 -1.138 3.644 1.00 0.38 H new ATOM 825 N LEU A 102 13.195 0.872 2.982 1.00 0.20 N ATOM 826 CA LEU A 102 13.112 2.066 2.161 1.00 0.20 C ATOM 827 C LEU A 102 13.468 3.293 2.979 1.00 0.19 C ATOM 828 O LEU A 102 13.566 3.240 4.208 1.00 0.22 O ATOM 829 CB LEU A 102 11.706 2.270 1.583 1.00 0.19 C ATOM 830 CG LEU A 102 11.188 1.214 0.606 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.310 0.355 0.055 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.122 0.378 1.278 1.00 0.23 C ATOM 0 H LEU A 102 12.377 0.703 3.567 1.00 0.20 H new ATOM 0 HA LEU A 102 13.816 1.932 1.340 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.005 2.332 2.415 1.00 0.19 H new ATOM 0 HB3 LEU A 102 11.686 3.235 1.077 1.00 0.19 H new ATOM 0 HG LEU A 102 10.744 1.723 -0.249 1.00 0.24 H new ATOM 0 HD11 LEU A 102 11.899 -0.382 -0.635 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.026 0.986 -0.472 1.00 0.26 H new ATOM 0 HD13 LEU A 102 12.813 -0.157 0.875 1.00 0.26 H new ATOM 0 HD21 LEU A 102 9.755 -0.374 0.579 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.545 -0.116 2.153 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.297 1.020 1.587 1.00 0.23 H new ATOM 844 N ASN A 103 13.649 4.395 2.279 1.00 0.20 N ATOM 845 CA ASN A 103 13.974 5.661 2.901 1.00 0.21 C ATOM 846 C ASN A 103 12.723 6.284 3.506 1.00 0.18 C ATOM 847 O ASN A 103 11.646 6.222 2.914 1.00 0.16 O ATOM 848 CB ASN A 103 14.551 6.602 1.849 1.00 0.26 C ATOM 849 CG ASN A 103 15.260 7.795 2.453 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.639 8.819 2.739 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.564 7.677 2.646 1.00 0.88 N ATOM 0 H ASN A 103 13.575 4.437 1.263 1.00 0.20 H new ATOM 0 HA ASN A 103 14.705 5.495 3.692 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.249 6.051 1.219 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.747 6.953 1.202 1.00 0.26 H new ATOM 0 HD21 ASN A 103 17.093 8.452 3.046 1.00 0.88 H new ATOM 0 HD22 ASN A 103 17.040 6.811 2.395 1.00 0.88 H new ATOM 858 N PRO A 104 12.857 6.902 4.695 1.00 0.21 N ATOM 859 CA PRO A 104 11.741 7.542 5.406 1.00 0.21 C ATOM 860 C PRO A 104 11.073 8.638 4.584 1.00 0.22 C ATOM 861 O PRO A 104 9.959 9.055 4.884 1.00 0.23 O ATOM 862 CB PRO A 104 12.399 8.136 6.654 1.00 0.28 C ATOM 863 CG PRO A 104 13.649 7.352 6.834 1.00 0.32 C ATOM 864 CD PRO A 104 14.117 7.020 5.448 1.00 0.28 C ATOM 0 HA PRO A 104 10.945 6.830 5.626 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.613 9.197 6.522 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.748 8.048 7.524 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.400 7.929 7.374 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.465 6.447 7.413 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.760 7.801 5.041 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.689 6.093 5.426 1.00 0.28 H new ATOM 872 N MET A 105 11.764 9.090 3.540 1.00 0.24 N ATOM 873 CA MET A 105 11.226 10.076 2.607 1.00 0.29 C ATOM 874 C MET A 105 10.005 9.525 1.882 1.00 0.26 C ATOM 875 O MET A 105 9.180 10.276 1.361 1.00 0.34 O ATOM 876 CB MET A 105 12.296 10.452 1.578 1.00 0.35 C ATOM 877 CG MET A 105 11.862 11.516 0.585 1.00 0.44 C ATOM 878 SD MET A 105 13.078 11.776 -0.724 1.00 0.92 S ATOM 879 CE MET A 105 13.149 10.136 -1.448 1.00 2.08 C ATOM 0 H MET A 105 12.711 8.783 3.318 1.00 0.24 H new ATOM 0 HA MET A 105 10.930 10.958 3.174 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.183 10.804 2.105 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.586 9.556 1.029 1.00 0.35 H new ATOM 0 HG2 MET A 105 10.910 11.227 0.140 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.695 12.455 1.113 1.00 0.44 H new ATOM 0 HE1 MET A 105 13.248 10.220 -2.530 1.00 2.08 H new ATOM 0 HE2 MET A 105 14.007 9.597 -1.046 1.00 2.08 H new ATOM 0 HE3 MET A 105 12.235 9.593 -1.209 1.00 2.08 H new ATOM 889 N PHE A 106 9.887 8.206 1.860 1.00 0.20 N ATOM 890 CA PHE A 106 8.817 7.555 1.129 1.00 0.19 C ATOM 891 C PHE A 106 7.575 7.430 1.992 1.00 0.16 C ATOM 892 O PHE A 106 6.470 7.323 1.473 1.00 0.17 O ATOM 893 CB PHE A 106 9.258 6.167 0.658 1.00 0.19 C ATOM 894 CG PHE A 106 10.317 6.186 -0.410 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.036 6.696 -1.667 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.594 5.692 -0.158 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.005 6.718 -2.652 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.562 5.712 -1.141 1.00 0.31 C ATOM 899 CZ PHE A 106 12.268 6.224 -2.388 1.00 0.36 C ATOM 0 H PHE A 106 10.521 7.568 2.341 1.00 0.20 H new ATOM 0 HA PHE A 106 8.581 8.169 0.260 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.632 5.607 1.515 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.388 5.630 0.281 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.049 7.080 -1.879 1.00 0.31 H new ATOM 0 HD2 PHE A 106 11.829 5.289 0.816 1.00 0.24 H new ATOM 0 HE1 PHE A 106 10.775 7.121 -3.627 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.550 5.327 -0.934 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.025 6.239 -3.158 1.00 0.36 H new ATOM 909 N LEU A 107 7.767 7.494 3.306 1.00 0.14 N ATOM 910 CA LEU A 107 6.715 7.186 4.272 1.00 0.12 C ATOM 911 C LEU A 107 5.456 8.016 4.043 1.00 0.13 C ATOM 912 O LEU A 107 4.348 7.496 4.153 1.00 0.14 O ATOM 913 CB LEU A 107 7.252 7.376 5.699 1.00 0.13 C ATOM 914 CG LEU A 107 6.239 7.231 6.835 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.524 5.901 6.737 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.940 7.335 8.176 1.00 0.15 C ATOM 0 H LEU A 107 8.655 7.760 3.732 1.00 0.14 H new ATOM 0 HA LEU A 107 6.426 6.144 4.133 1.00 0.12 H new ATOM 0 HB2 LEU A 107 8.052 6.654 5.861 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.700 8.368 5.766 1.00 0.13 H new ATOM 0 HG LEU A 107 5.507 8.034 6.749 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.806 5.813 7.553 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.999 5.839 5.784 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.251 5.091 6.804 1.00 0.12 H new ATOM 0 HD21 LEU A 107 6.209 7.230 8.978 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.686 6.544 8.259 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.430 8.305 8.256 1.00 0.15 H new ATOM 928 N ASP A 108 5.609 9.286 3.700 1.00 0.17 N ATOM 929 CA ASP A 108 4.439 10.119 3.454 1.00 0.19 C ATOM 930 C ASP A 108 3.733 9.696 2.171 1.00 0.17 C ATOM 931 O ASP A 108 2.520 9.518 2.163 1.00 0.18 O ATOM 932 CB ASP A 108 4.803 11.601 3.378 1.00 0.28 C ATOM 933 CG ASP A 108 3.568 12.489 3.371 1.00 0.94 C ATOM 934 OD1 ASP A 108 3.044 12.789 4.467 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.113 12.890 2.279 1.00 1.63 O ATOM 0 H ASP A 108 6.508 9.755 3.587 1.00 0.17 H new ATOM 0 HA ASP A 108 3.764 9.978 4.298 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.434 11.864 4.227 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.388 11.785 2.477 1.00 0.28 H new ATOM 940 N GLN A 109 4.499 9.497 1.100 1.00 0.20 N ATOM 941 CA GLN A 109 3.922 9.203 -0.212 1.00 0.20 C ATOM 942 C GLN A 109 3.123 7.895 -0.184 1.00 0.17 C ATOM 943 O GLN A 109 2.009 7.825 -0.717 1.00 0.19 O ATOM 944 CB GLN A 109 5.015 9.162 -1.297 1.00 0.26 C ATOM 945 CG GLN A 109 5.687 7.810 -1.468 1.00 0.43 C ATOM 946 CD GLN A 109 6.707 7.795 -2.587 1.00 0.47 C ATOM 947 OE1 GLN A 109 7.351 8.806 -2.879 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.851 6.651 -3.234 1.00 0.53 N ATOM 0 H GLN A 109 5.518 9.534 1.114 1.00 0.20 H new ATOM 0 HA GLN A 109 3.231 10.008 -0.462 1.00 0.20 H new ATOM 0 HB2 GLN A 109 4.574 9.457 -2.249 1.00 0.26 H new ATOM 0 HB3 GLN A 109 5.777 9.903 -1.055 1.00 0.26 H new ATOM 0 HG2 GLN A 109 6.176 7.532 -0.534 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.927 7.055 -1.666 1.00 0.43 H new ATOM 0 HE21 GLN A 109 6.299 5.838 -2.961 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.514 6.582 -4.006 1.00 0.53 H new ATOM 957 N VAL A 110 3.677 6.875 0.466 1.00 0.14 N ATOM 958 CA VAL A 110 3.009 5.589 0.580 1.00 0.14 C ATOM 959 C VAL A 110 1.783 5.702 1.479 1.00 0.13 C ATOM 960 O VAL A 110 0.713 5.185 1.151 1.00 0.15 O ATOM 961 CB VAL A 110 3.958 4.491 1.125 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.791 3.896 0.017 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.886 5.040 2.177 1.00 0.14 C ATOM 0 H VAL A 110 4.589 6.918 0.921 1.00 0.14 H new ATOM 0 HA VAL A 110 2.698 5.298 -0.423 1.00 0.14 H new ATOM 0 HB VAL A 110 3.326 3.720 1.566 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.448 3.129 0.427 1.00 0.16 H new ATOM 0 HG12 VAL A 110 4.136 3.451 -0.732 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.392 4.678 -0.446 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.538 4.245 2.538 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.491 5.838 1.747 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.301 5.435 3.008 1.00 0.14 H new ATOM 973 N ALA A 111 1.937 6.406 2.594 1.00 0.11 N ATOM 974 CA ALA A 111 0.844 6.602 3.539 1.00 0.10 C ATOM 975 C ALA A 111 -0.295 7.397 2.904 1.00 0.10 C ATOM 976 O ALA A 111 -1.468 7.135 3.165 1.00 0.10 O ATOM 977 CB ALA A 111 1.349 7.303 4.792 1.00 0.10 C ATOM 0 H ALA A 111 2.812 6.853 2.867 1.00 0.11 H new ATOM 0 HA ALA A 111 0.456 5.622 3.817 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.523 7.443 5.489 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.122 6.695 5.263 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.765 8.274 4.523 1.00 0.10 H new ATOM 983 N LYS A 112 0.053 8.359 2.062 1.00 0.13 N ATOM 984 CA LYS A 112 -0.937 9.182 1.384 1.00 0.16 C ATOM 985 C LYS A 112 -1.732 8.377 0.369 1.00 0.17 C ATOM 986 O LYS A 112 -2.913 8.644 0.154 1.00 0.20 O ATOM 987 CB LYS A 112 -0.271 10.385 0.723 1.00 0.20 C ATOM 988 CG LYS A 112 0.208 11.410 1.731 1.00 0.32 C ATOM 989 CD LYS A 112 -0.959 12.069 2.432 1.00 0.56 C ATOM 990 CE LYS A 112 -0.501 12.898 3.616 1.00 0.97 C ATOM 991 NZ LYS A 112 0.527 13.907 3.236 1.00 1.37 N ATOM 0 H LYS A 112 1.019 8.589 1.831 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.639 9.545 2.135 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.575 10.045 0.126 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.976 10.856 0.038 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.853 10.928 2.466 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.809 12.167 1.227 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.496 12.704 1.728 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -1.660 11.306 2.770 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -1.360 13.405 4.055 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -0.094 12.239 4.383 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.871 14.391 4.090 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 1.322 13.431 2.764 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 0.107 14.604 2.589 1.00 1.37 H new ATOM 1005 N PHE A 113 -1.095 7.398 -0.263 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.824 6.501 -1.145 1.00 0.21 C ATOM 1007 C PHE A 113 -2.767 5.634 -0.319 1.00 0.20 C ATOM 1008 O PHE A 113 -3.922 5.421 -0.693 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.886 5.629 -1.975 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.600 4.977 -3.122 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.351 3.836 -2.916 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.542 5.517 -4.396 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -3.032 3.237 -3.957 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -2.218 4.923 -5.445 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.964 3.781 -5.224 1.00 0.47 C ATOM 0 H PHE A 113 -0.096 7.209 -0.183 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.400 7.107 -1.845 1.00 0.21 H new ATOM 0 HB2 PHE A 113 -0.066 6.238 -2.356 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.445 4.862 -1.339 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.406 3.406 -1.927 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.963 6.411 -4.572 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.616 2.346 -3.781 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -2.163 5.350 -6.435 1.00 0.45 H new ATOM 0 HZ PHE A 113 -3.493 3.314 -6.042 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.265 5.150 0.812 1.00 0.18 N ATOM 1026 CA ILE A 114 -3.077 4.419 1.772 1.00 0.18 C ATOM 1027 C ILE A 114 -4.334 5.209 2.134 1.00 0.17 C ATOM 1028 O ILE A 114 -5.457 4.698 2.054 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.271 4.158 3.047 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.222 3.084 2.797 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.187 3.757 4.188 1.00 0.18 C ATOM 1032 CD1 ILE A 114 -0.039 3.195 3.720 1.00 0.17 C ATOM 0 H ILE A 114 -1.288 5.254 1.086 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.369 3.473 1.316 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.762 5.080 3.330 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.679 2.102 2.917 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.879 3.152 1.765 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.594 3.576 5.084 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.901 4.558 4.381 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.726 2.848 3.920 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.675 2.403 3.494 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.440 4.165 3.583 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.373 3.098 4.753 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.124 6.454 2.544 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.214 7.347 2.879 1.00 0.17 C ATOM 1046 C ILE A 115 -6.160 7.514 1.706 1.00 0.21 C ATOM 1047 O ILE A 115 -7.360 7.346 1.858 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.692 8.724 3.316 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.060 8.614 4.701 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.822 9.749 3.297 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.173 9.780 5.066 1.00 0.22 C ATOM 0 H ILE A 115 -3.197 6.866 2.652 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.755 6.897 3.711 1.00 0.17 H new ATOM 0 HB ILE A 115 -3.928 9.064 2.616 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.852 8.527 5.445 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.474 7.696 4.750 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.438 10.720 3.609 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.227 9.826 2.288 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.610 9.434 3.981 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.762 9.626 6.064 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.358 9.857 4.346 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.757 10.700 5.052 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.606 7.830 0.543 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.396 8.032 -0.671 1.00 0.31 C ATOM 1065 C ASP A 116 -7.336 6.855 -0.917 1.00 0.32 C ATOM 1066 O ASP A 116 -8.515 7.042 -1.223 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.457 8.220 -1.868 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.156 8.144 -3.210 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -6.356 7.025 -3.723 1.00 1.21 O ATOM 1070 OD2 ASP A 116 -6.479 9.208 -3.770 1.00 1.43 O ATOM 0 H ASP A 116 -4.602 7.954 0.411 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.006 8.926 -0.544 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -4.961 9.187 -1.781 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -4.678 7.458 -1.830 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.807 5.652 -0.740 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.564 4.417 -0.942 1.00 0.37 C ATOM 1077 C ASN A 117 -8.808 4.363 -0.049 1.00 0.42 C ATOM 1078 O ASN A 117 -9.837 3.808 -0.435 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.659 3.208 -0.665 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.364 1.876 -0.864 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -7.401 1.341 -1.969 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -7.907 1.318 0.209 1.00 0.49 N ATOM 0 H ASN A 117 -5.840 5.501 -0.452 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.903 4.392 -1.978 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.790 3.254 -1.322 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.288 3.266 0.358 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.375 0.415 0.133 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -7.857 1.792 1.111 1.00 0.49 H new ATOM 1089 N THR A 118 -8.711 4.947 1.143 1.00 0.36 N ATOM 1090 CA THR A 118 -9.816 4.933 2.095 1.00 0.45 C ATOM 1091 C THR A 118 -10.385 6.335 2.323 1.00 0.48 C ATOM 1092 O THR A 118 -11.153 6.562 3.262 1.00 0.87 O ATOM 1093 CB THR A 118 -9.378 4.329 3.442 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.071 4.806 3.801 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.378 2.807 3.381 1.00 0.66 C ATOM 0 H THR A 118 -7.878 5.436 1.472 1.00 0.36 H new ATOM 0 HA THR A 118 -10.598 4.310 1.662 1.00 0.45 H new ATOM 0 HB THR A 118 -10.093 4.643 4.202 1.00 0.52 H new ATOM 0 HG1 THR A 118 -7.805 4.416 4.660 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.065 2.404 4.344 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.382 2.452 3.148 1.00 0.66 H new ATOM 0 HG23 THR A 118 -8.687 2.474 2.607 1.00 0.66 H new ATOM 1103 N LYS A 119 -10.008 7.267 1.462 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.491 8.637 1.556 1.00 0.37 C ATOM 1105 C LYS A 119 -11.324 8.984 0.326 1.00 0.55 C ATOM 1106 O LYS A 119 -12.547 8.842 0.326 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.322 9.628 1.703 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.767 11.075 1.696 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.647 12.008 2.112 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.521 12.046 1.095 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.486 13.049 1.461 1.00 1.55 N ATOM 0 H LYS A 119 -9.366 7.099 0.687 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.116 8.717 2.445 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.793 9.421 2.633 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.613 9.468 0.891 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.113 11.344 0.698 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -10.614 11.199 2.371 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -9.046 13.013 2.247 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -8.252 11.690 3.077 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -7.063 11.060 1.022 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -7.926 12.283 0.111 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -5.732 13.048 0.744 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -6.919 13.994 1.507 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -6.082 12.808 2.389 1.00 1.55 H new