USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 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 42 SER OG : rot -156:sc= 0.778 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.984 K(o=1.8,f=-0.83) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.313 X(o=3.5,f=3.1) USER MOD Set 2.2: A 34 CYS SG : rot 180:sc= 1.72 USER MOD Set 2.3: A 36 THR OG1 : rot 74:sc= 1.46 USER MOD Set 3.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 39 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 7 HIS : no HD1:sc= 0.0975 K(o=0.098,f=-3.6!) USER MOD Set 4.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -92:sc= 1.25 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.19 K(o=1.2,f=-6.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -148:sc= -1.68 USER MOD Single : A 24 THR OG1 : rot -48:sc= 0.0123 USER MOD Single : A 25 CYS SG : rot 180:sc= -1.49 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= 0.33 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 0.223 2.275 10.279 1.00 3.06 N ATOM 88 CA SER A 6 -1.137 2.485 9.757 1.00 3.05 C ATOM 89 C SER A 6 -1.098 3.327 8.473 1.00 2.47 C ATOM 90 O SER A 6 -0.196 4.139 8.293 1.00 2.32 O ATOM 91 CB SER A 6 -2.028 3.152 10.814 1.00 3.72 C ATOM 92 OG SER A 6 -1.966 2.438 12.037 1.00 4.43 O ATOM 0 HA SER A 6 -1.565 1.512 9.517 1.00 3.05 H new ATOM 0 HB2 SER A 6 -1.708 4.182 10.971 1.00 3.72 H new ATOM 0 HB3 SER A 6 -3.058 3.189 10.459 1.00 3.72 H new ATOM 0 HG SER A 6 -2.680 1.767 12.060 1.00 4.43 H new ATOM 98 N HIS A 7 -2.091 3.170 7.594 1.00 2.32 N ATOM 99 CA HIS A 7 -2.223 3.832 6.277 1.00 1.93 C ATOM 100 C HIS A 7 -1.885 5.335 6.254 1.00 1.72 C ATOM 101 O HIS A 7 -1.100 5.807 5.429 1.00 1.46 O ATOM 102 CB HIS A 7 -3.663 3.590 5.776 1.00 2.29 C ATOM 103 CG HIS A 7 -4.808 3.960 6.699 1.00 2.75 C ATOM 104 ND1 HIS A 7 -4.725 4.351 8.043 1.00 2.91 N ATOM 105 CD2 HIS A 7 -6.122 3.895 6.349 1.00 3.49 C ATOM 106 CE1 HIS A 7 -5.993 4.530 8.454 1.00 3.43 C ATOM 107 NE2 HIS A 7 -6.852 4.264 7.455 1.00 3.81 N ATOM 0 H HIS A 7 -2.873 2.544 7.785 1.00 2.32 H new ATOM 0 HA HIS A 7 -1.476 3.388 5.619 1.00 1.93 H new ATOM 0 HB2 HIS A 7 -3.791 4.144 4.846 1.00 2.29 H new ATOM 0 HB3 HIS A 7 -3.759 2.532 5.532 1.00 2.29 H new ATOM 0 HD2 HIS A 7 -6.517 3.608 5.385 1.00 3.49 H new ATOM 0 HE1 HIS A 7 -6.280 4.843 9.447 1.00 3.43 H new ATOM 0 HE2 HIS A 7 -7.869 4.325 7.508 1.00 3.81 H new ATOM 115 N LYS A 8 -2.448 6.071 7.206 1.00 2.24 N ATOM 116 CA LYS A 8 -2.285 7.518 7.421 1.00 2.38 C ATOM 117 C LYS A 8 -0.873 7.894 7.889 1.00 2.41 C ATOM 118 O LYS A 8 -0.271 8.830 7.368 1.00 2.33 O ATOM 119 CB LYS A 8 -3.363 7.960 8.430 1.00 3.00 C ATOM 120 CG LYS A 8 -3.395 9.464 8.744 1.00 3.12 C ATOM 121 CD LYS A 8 -3.742 10.328 7.523 1.00 3.78 C ATOM 122 CE LYS A 8 -3.981 11.790 7.927 1.00 4.62 C ATOM 123 NZ LYS A 8 -2.716 12.519 8.178 1.00 5.50 N ATOM 0 H LYS A 8 -3.072 5.653 7.896 1.00 2.24 H new ATOM 0 HA LYS A 8 -2.413 8.043 6.474 1.00 2.38 H new ATOM 0 HB2 LYS A 8 -4.339 7.666 8.045 1.00 3.00 H new ATOM 0 HB3 LYS A 8 -3.210 7.415 9.361 1.00 3.00 H new ATOM 0 HG2 LYS A 8 -4.125 9.649 9.532 1.00 3.12 H new ATOM 0 HG3 LYS A 8 -2.423 9.769 9.133 1.00 3.12 H new ATOM 0 HD2 LYS A 8 -2.932 10.277 6.796 1.00 3.78 H new ATOM 0 HD3 LYS A 8 -4.633 9.932 7.036 1.00 3.78 H new ATOM 0 HE2 LYS A 8 -4.539 12.296 7.139 1.00 4.62 H new ATOM 0 HE3 LYS A 8 -4.599 11.820 8.824 1.00 4.62 H new ATOM 0 HZ1 LYS A 8 -2.929 13.501 8.447 1.00 5.50 H new ATOM 0 HZ2 LYS A 8 -2.194 12.054 8.948 1.00 5.50 H new ATOM 0 HZ3 LYS A 8 -2.136 12.515 7.315 1.00 5.50 H new ATOM 137 N ASP A 9 -0.311 7.120 8.815 1.00 2.71 N ATOM 138 CA ASP A 9 1.053 7.302 9.339 1.00 3.04 C ATOM 139 C ASP A 9 2.133 6.839 8.331 1.00 2.70 C ATOM 140 O ASP A 9 3.263 7.327 8.350 1.00 3.05 O ATOM 141 CB ASP A 9 1.141 6.580 10.696 1.00 3.71 C ATOM 142 CG ASP A 9 2.311 7.052 11.561 1.00 3.66 C ATOM 143 OD1 ASP A 9 2.353 8.256 11.915 1.00 3.97 O ATOM 144 OD2 ASP A 9 3.154 6.211 11.958 1.00 4.38 O ATOM 0 H ASP A 9 -0.798 6.328 9.236 1.00 2.71 H new ATOM 0 HA ASP A 9 1.257 8.362 9.488 1.00 3.04 H new ATOM 0 HB2 ASP A 9 0.210 6.734 11.242 1.00 3.71 H new ATOM 0 HB3 ASP A 9 1.236 5.508 10.523 1.00 3.71 H new ATOM 149 N ALA A 10 1.759 5.975 7.382 1.00 2.14 N ATOM 150 CA ALA A 10 2.520 5.602 6.185 1.00 1.82 C ATOM 151 C ALA A 10 2.375 6.605 5.014 1.00 1.48 C ATOM 152 O ALA A 10 3.096 6.504 4.020 1.00 1.59 O ATOM 153 CB ALA A 10 2.046 4.207 5.763 1.00 1.81 C ATOM 0 H ALA A 10 0.864 5.488 7.432 1.00 2.14 H new ATOM 0 HA ALA A 10 3.581 5.611 6.433 1.00 1.82 H new ATOM 0 HB1 ALA A 10 2.590 3.892 4.873 1.00 1.81 H new ATOM 0 HB2 ALA A 10 2.232 3.500 6.571 1.00 1.81 H new ATOM 0 HB3 ALA A 10 0.978 4.236 5.545 1.00 1.81 H new ATOM 159 N GLY A 11 1.448 7.565 5.103 1.00 1.52 N ATOM 160 CA GLY A 11 1.242 8.612 4.099 1.00 1.91 C ATOM 161 C GLY A 11 0.550 8.162 2.809 1.00 1.57 C ATOM 162 O GLY A 11 0.917 8.626 1.728 1.00 1.62 O ATOM 0 H GLY A 11 0.807 7.636 5.893 1.00 1.52 H new ATOM 0 HA2 GLY A 11 0.651 9.410 4.548 1.00 1.91 H new ATOM 0 HA3 GLY A 11 2.211 9.039 3.841 1.00 1.91 H new ATOM 166 N TYR A 12 -0.422 7.249 2.890 1.00 1.45 N ATOM 167 CA TYR A 12 -1.144 6.742 1.716 1.00 1.38 C ATOM 168 C TYR A 12 -1.991 7.791 0.967 1.00 1.49 C ATOM 169 O TYR A 12 -2.480 8.756 1.566 1.00 1.70 O ATOM 170 CB TYR A 12 -1.924 5.464 2.063 1.00 1.45 C ATOM 171 CG TYR A 12 -3.326 5.622 2.628 1.00 1.85 C ATOM 172 CD1 TYR A 12 -3.636 6.644 3.547 1.00 1.96 C ATOM 173 CD2 TYR A 12 -4.325 4.699 2.254 1.00 3.18 C ATOM 174 CE1 TYR A 12 -4.939 6.767 4.059 1.00 2.36 C ATOM 175 CE2 TYR A 12 -5.634 4.824 2.764 1.00 3.70 C ATOM 176 CZ TYR A 12 -5.950 5.872 3.656 1.00 2.95 C ATOM 177 OH TYR A 12 -7.212 6.017 4.144 1.00 3.56 O ATOM 0 H TYR A 12 -0.732 6.839 3.771 1.00 1.45 H new ATOM 0 HA TYR A 12 -0.379 6.480 0.985 1.00 1.38 H new ATOM 0 HB2 TYR A 12 -1.993 4.858 1.160 1.00 1.45 H new ATOM 0 HB3 TYR A 12 -1.334 4.897 2.783 1.00 1.45 H new ATOM 0 HD1 TYR A 12 -2.868 7.336 3.860 1.00 1.96 H new ATOM 0 HD2 TYR A 12 -4.087 3.894 1.575 1.00 3.18 H new ATOM 0 HE1 TYR A 12 -5.167 7.552 4.765 1.00 2.36 H new ATOM 0 HE2 TYR A 12 -6.396 4.117 2.472 1.00 3.70 H new ATOM 0 HH TYR A 12 -7.790 5.321 3.768 1.00 3.56 H new ATOM 187 N GLN A 13 -2.174 7.587 -0.344 1.00 1.45 N ATOM 188 CA GLN A 13 -3.055 8.392 -1.199 1.00 1.56 C ATOM 189 C GLN A 13 -3.805 7.553 -2.252 1.00 1.58 C ATOM 190 O GLN A 13 -3.408 6.443 -2.598 1.00 1.91 O ATOM 191 CB GLN A 13 -2.277 9.568 -1.817 1.00 1.96 C ATOM 192 CG GLN A 13 -1.330 9.187 -2.969 1.00 2.06 C ATOM 193 CD GLN A 13 -0.700 10.427 -3.596 1.00 2.69 C ATOM 194 OE1 GLN A 13 -1.099 10.914 -4.650 1.00 3.04 O ATOM 195 NE2 GLN A 13 0.278 11.014 -2.952 1.00 3.53 N ATOM 0 H GLN A 13 -1.702 6.839 -0.852 1.00 1.45 H new ATOM 0 HA GLN A 13 -3.837 8.808 -0.564 1.00 1.56 H new ATOM 0 HB2 GLN A 13 -2.992 10.305 -2.183 1.00 1.96 H new ATOM 0 HB3 GLN A 13 -1.695 10.051 -1.032 1.00 1.96 H new ATOM 0 HG2 GLN A 13 -0.547 8.526 -2.597 1.00 2.06 H new ATOM 0 HG3 GLN A 13 -1.881 8.632 -3.728 1.00 2.06 H new ATOM 0 HE21 GLN A 13 0.620 10.621 -2.075 1.00 3.53 H new ATOM 0 HE22 GLN A 13 0.698 11.864 -3.327 1.00 3.53 H new ATOM 204 N GLU A 14 -4.905 8.105 -2.768 1.00 1.60 N ATOM 205 CA GLU A 14 -5.974 7.390 -3.479 1.00 1.54 C ATOM 206 C GLU A 14 -5.844 7.399 -5.019 1.00 1.62 C ATOM 207 O GLU A 14 -6.599 6.713 -5.718 1.00 1.71 O ATOM 208 CB GLU A 14 -7.289 8.019 -2.994 1.00 1.79 C ATOM 209 CG GLU A 14 -8.542 7.156 -3.128 1.00 2.06 C ATOM 210 CD GLU A 14 -9.635 7.711 -2.206 1.00 2.36 C ATOM 211 OE1 GLU A 14 -9.906 8.937 -2.251 1.00 3.70 O ATOM 212 OE2 GLU A 14 -10.203 6.942 -1.391 1.00 2.49 O ATOM 0 H GLU A 14 -5.086 9.107 -2.700 1.00 1.60 H new ATOM 0 HA GLU A 14 -5.922 6.326 -3.247 1.00 1.54 H new ATOM 0 HB2 GLU A 14 -7.172 8.291 -1.945 1.00 1.79 H new ATOM 0 HB3 GLU A 14 -7.450 8.944 -3.547 1.00 1.79 H new ATOM 0 HG2 GLU A 14 -8.888 7.153 -4.162 1.00 2.06 H new ATOM 0 HG3 GLU A 14 -8.317 6.123 -2.864 1.00 2.06 H new ATOM 219 N SER A 15 -4.889 8.157 -5.568 1.00 1.89 N ATOM 220 CA SER A 15 -4.419 8.063 -6.959 1.00 2.07 C ATOM 221 C SER A 15 -3.063 7.336 -6.975 1.00 1.83 C ATOM 222 O SER A 15 -2.043 7.974 -6.703 1.00 2.14 O ATOM 223 CB SER A 15 -4.319 9.462 -7.584 1.00 2.50 C ATOM 224 OG SER A 15 -3.887 9.391 -8.933 1.00 3.60 O ATOM 0 H SER A 15 -4.403 8.880 -5.038 1.00 1.89 H new ATOM 0 HA SER A 15 -5.130 7.493 -7.558 1.00 2.07 H new ATOM 0 HB2 SER A 15 -5.290 9.955 -7.536 1.00 2.50 H new ATOM 0 HB3 SER A 15 -3.623 10.072 -7.008 1.00 2.50 H new ATOM 0 HG SER A 15 -3.833 10.295 -9.307 1.00 3.60 H new ATOM 230 N PRO A 16 -3.011 6.017 -7.249 1.00 1.49 N ATOM 231 CA PRO A 16 -1.771 5.246 -7.190 1.00 1.41 C ATOM 232 C PRO A 16 -0.792 5.576 -8.329 1.00 1.72 C ATOM 233 O PRO A 16 -1.175 6.066 -9.394 1.00 2.15 O ATOM 234 CB PRO A 16 -2.196 3.776 -7.204 1.00 1.72 C ATOM 235 CG PRO A 16 -3.524 3.796 -7.955 1.00 1.55 C ATOM 236 CD PRO A 16 -4.134 5.137 -7.547 1.00 1.54 C ATOM 0 HA PRO A 16 -1.212 5.495 -6.288 1.00 1.41 H new ATOM 0 HB2 PRO A 16 -1.459 3.150 -7.708 1.00 1.72 H new ATOM 0 HB3 PRO A 16 -2.312 3.382 -6.194 1.00 1.72 H new ATOM 0 HG2 PRO A 16 -3.378 3.731 -9.033 1.00 1.55 H new ATOM 0 HG3 PRO A 16 -4.162 2.960 -7.669 1.00 1.55 H new ATOM 0 HD2 PRO A 16 -4.748 5.546 -8.349 1.00 1.54 H new ATOM 0 HD3 PRO A 16 -4.781 5.023 -6.677 1.00 1.54 H new ATOM 244 N ASN A 17 0.481 5.257 -8.091 1.00 1.78 N ATOM 245 CA ASN A 17 1.598 5.449 -9.016 1.00 2.37 C ATOM 246 C ASN A 17 1.479 4.599 -10.303 1.00 2.78 C ATOM 247 O ASN A 17 1.029 3.449 -10.276 1.00 3.56 O ATOM 248 CB ASN A 17 2.875 5.135 -8.223 1.00 2.76 C ATOM 249 CG ASN A 17 4.146 5.191 -9.046 1.00 3.70 C ATOM 250 OD1 ASN A 17 4.525 4.239 -9.710 1.00 4.64 O ATOM 251 ND2 ASN A 17 4.833 6.306 -9.040 1.00 3.97 N ATOM 0 H ASN A 17 0.774 4.839 -7.208 1.00 1.78 H new ATOM 0 HA ASN A 17 1.608 6.475 -9.383 1.00 2.37 H new ATOM 0 HB2 ASN A 17 2.959 5.841 -7.397 1.00 2.76 H new ATOM 0 HB3 ASN A 17 2.782 4.141 -7.785 1.00 2.76 H new ATOM 0 HD21 ASN A 17 5.688 6.381 -9.591 1.00 3.97 H new ATOM 0 HD22 ASN A 17 4.513 7.099 -8.484 1.00 3.97 H new ATOM 258 N GLY A 18 1.932 5.159 -11.430 1.00 2.63 N ATOM 259 CA GLY A 18 1.818 4.551 -12.764 1.00 3.00 C ATOM 260 C GLY A 18 2.701 3.320 -13.032 1.00 2.72 C ATOM 261 O GLY A 18 2.434 2.573 -13.975 1.00 3.58 O ATOM 0 H GLY A 18 2.398 6.066 -11.442 1.00 2.63 H new ATOM 0 HA2 GLY A 18 0.778 4.266 -12.922 1.00 3.00 H new ATOM 0 HA3 GLY A 18 2.057 5.311 -13.508 1.00 3.00 H new ATOM 265 N ALA A 19 3.732 3.079 -12.216 1.00 1.95 N ATOM 266 CA ALA A 19 4.670 1.965 -12.370 1.00 1.86 C ATOM 267 C ALA A 19 4.491 0.893 -11.280 1.00 1.83 C ATOM 268 O ALA A 19 4.187 -0.261 -11.595 1.00 2.24 O ATOM 269 CB ALA A 19 6.097 2.529 -12.411 1.00 1.85 C ATOM 0 H ALA A 19 3.942 3.668 -11.410 1.00 1.95 H new ATOM 0 HA ALA A 19 4.464 1.450 -13.308 1.00 1.86 H new ATOM 0 HB1 ALA A 19 6.808 1.711 -12.525 1.00 1.85 H new ATOM 0 HB2 ALA A 19 6.193 3.214 -13.253 1.00 1.85 H new ATOM 0 HB3 ALA A 19 6.304 3.063 -11.483 1.00 1.85 H new ATOM 275 N LYS A 20 4.639 1.260 -10.002 1.00 1.66 N ATOM 276 CA LYS A 20 4.609 0.333 -8.853 1.00 1.74 C ATOM 277 C LYS A 20 3.624 0.839 -7.802 1.00 1.38 C ATOM 278 O LYS A 20 3.786 1.945 -7.294 1.00 1.80 O ATOM 279 CB LYS A 20 6.028 0.167 -8.269 1.00 2.42 C ATOM 280 CG LYS A 20 6.979 -0.565 -9.231 1.00 3.27 C ATOM 281 CD LYS A 20 8.426 -0.582 -8.719 1.00 3.56 C ATOM 282 CE LYS A 20 9.359 -1.283 -9.715 1.00 4.34 C ATOM 283 NZ LYS A 20 10.764 -1.268 -9.243 1.00 4.89 N ATOM 0 H LYS A 20 4.787 2.231 -9.726 1.00 1.66 H new ATOM 0 HA LYS A 20 4.270 -0.648 -9.186 1.00 1.74 H new ATOM 0 HB2 LYS A 20 6.438 1.149 -8.035 1.00 2.42 H new ATOM 0 HB3 LYS A 20 5.969 -0.385 -7.331 1.00 2.42 H new ATOM 0 HG2 LYS A 20 6.633 -1.589 -9.371 1.00 3.27 H new ATOM 0 HG3 LYS A 20 6.947 -0.082 -10.208 1.00 3.27 H new ATOM 0 HD2 LYS A 20 8.768 0.440 -8.554 1.00 3.56 H new ATOM 0 HD3 LYS A 20 8.468 -1.092 -7.757 1.00 3.56 H new ATOM 0 HE2 LYS A 20 9.033 -2.313 -9.858 1.00 4.34 H new ATOM 0 HE3 LYS A 20 9.294 -0.790 -10.685 1.00 4.34 H new ATOM 0 HZ1 LYS A 20 11.369 -1.750 -9.938 1.00 4.89 H new ATOM 0 HZ2 LYS A 20 11.082 -0.284 -9.130 1.00 4.89 H new ATOM 0 HZ3 LYS A 20 10.828 -1.760 -8.329 1.00 4.89 H new ATOM 297 N ARG A 21 2.629 0.017 -7.451 1.00 1.01 N ATOM 298 CA ARG A 21 1.592 0.301 -6.437 1.00 0.79 C ATOM 299 C ARG A 21 1.306 -0.940 -5.584 1.00 0.65 C ATOM 300 O ARG A 21 1.805 -2.027 -5.881 1.00 1.07 O ATOM 301 CB ARG A 21 0.318 0.844 -7.130 1.00 1.03 C ATOM 302 CG ARG A 21 -0.588 -0.258 -7.707 1.00 1.22 C ATOM 303 CD ARG A 21 -1.722 0.287 -8.584 1.00 1.87 C ATOM 304 NE ARG A 21 -2.539 -0.814 -9.129 1.00 2.62 N ATOM 305 CZ ARG A 21 -2.377 -1.441 -10.281 1.00 2.87 C ATOM 306 NH1 ARG A 21 -1.472 -1.115 -11.157 1.00 3.23 N ATOM 307 NH2 ARG A 21 -3.132 -2.447 -10.604 1.00 4.11 N ATOM 0 H ARG A 21 2.514 -0.902 -7.879 1.00 1.01 H new ATOM 0 HA ARG A 21 1.955 1.070 -5.755 1.00 0.79 H new ATOM 0 HB2 ARG A 21 -0.253 1.433 -6.412 1.00 1.03 H new ATOM 0 HB3 ARG A 21 0.612 1.519 -7.934 1.00 1.03 H new ATOM 0 HG2 ARG A 21 0.019 -0.946 -8.296 1.00 1.22 H new ATOM 0 HG3 ARG A 21 -1.017 -0.833 -6.886 1.00 1.22 H new ATOM 0 HD2 ARG A 21 -2.351 0.957 -7.998 1.00 1.87 H new ATOM 0 HD3 ARG A 21 -1.305 0.875 -9.401 1.00 1.87 H new ATOM 0 HE ARG A 21 -3.318 -1.127 -8.550 1.00 2.62 H new ATOM 0 HH11 ARG A 21 -0.839 -0.337 -10.971 1.00 3.23 H new ATOM 0 HH12 ARG A 21 -1.395 -1.637 -12.030 1.00 3.23 H new ATOM 0 HH21 ARG A 21 -3.862 -2.763 -9.965 1.00 4.11 H new ATOM 0 HH22 ARG A 21 -2.995 -2.921 -11.497 1.00 4.11 H new ATOM 321 N CYS A 22 0.458 -0.805 -4.570 1.00 0.54 N ATOM 322 CA CYS A 22 -0.091 -1.908 -3.792 1.00 0.57 C ATOM 323 C CYS A 22 -0.603 -3.089 -4.652 1.00 1.00 C ATOM 324 O CYS A 22 -1.195 -2.908 -5.716 1.00 1.38 O ATOM 325 CB CYS A 22 -1.187 -1.281 -2.938 1.00 0.73 C ATOM 326 SG CYS A 22 -0.713 0.200 -2.036 1.00 0.88 S ATOM 0 H CYS A 22 0.123 0.106 -4.257 1.00 0.54 H new ATOM 0 HA CYS A 22 0.683 -2.374 -3.183 1.00 0.57 H new ATOM 0 HB2 CYS A 22 -2.032 -1.038 -3.583 1.00 0.73 H new ATOM 0 HB3 CYS A 22 -1.536 -2.025 -2.222 1.00 0.73 H new ATOM 0 HG CYS A 22 -1.375 0.258 -0.919 1.00 0.88 H new ATOM 331 N GLY A 23 -0.347 -4.324 -4.221 1.00 1.55 N ATOM 332 CA GLY A 23 -0.546 -5.533 -5.043 1.00 2.03 C ATOM 333 C GLY A 23 0.644 -5.898 -5.948 1.00 2.19 C ATOM 334 O GLY A 23 0.790 -7.057 -6.339 1.00 2.81 O ATOM 0 H GLY A 23 0.007 -4.523 -3.285 1.00 1.55 H new ATOM 0 HA2 GLY A 23 -0.754 -6.375 -4.383 1.00 2.03 H new ATOM 0 HA3 GLY A 23 -1.429 -5.391 -5.666 1.00 2.03 H new ATOM 338 N THR A 24 1.558 -4.955 -6.210 1.00 1.79 N ATOM 339 CA THR A 24 2.889 -5.216 -6.794 1.00 2.07 C ATOM 340 C THR A 24 3.993 -4.378 -6.114 1.00 1.97 C ATOM 341 O THR A 24 5.001 -3.997 -6.707 1.00 2.25 O ATOM 342 CB THR A 24 2.836 -5.124 -8.332 1.00 2.35 C ATOM 343 OG1 THR A 24 3.926 -5.829 -8.877 1.00 3.31 O ATOM 344 CG2 THR A 24 2.783 -3.706 -8.905 1.00 1.95 C ATOM 0 H THR A 24 1.394 -3.967 -6.019 1.00 1.79 H new ATOM 0 HA THR A 24 3.180 -6.244 -6.581 1.00 2.07 H new ATOM 0 HB THR A 24 1.886 -5.573 -8.622 1.00 2.35 H new ATOM 0 HG1 THR A 24 4.749 -5.566 -8.415 1.00 3.31 H new ATOM 0 HG21 THR A 24 2.748 -3.754 -9.993 1.00 1.95 H new ATOM 0 HG22 THR A 24 1.892 -3.197 -8.536 1.00 1.95 H new ATOM 0 HG23 THR A 24 3.671 -3.155 -8.595 1.00 1.95 H new ATOM 352 N CYS A 25 3.796 -4.071 -4.827 1.00 1.82 N ATOM 353 CA CYS A 25 4.738 -3.329 -3.987 1.00 1.72 C ATOM 354 C CYS A 25 5.840 -4.233 -3.426 1.00 1.89 C ATOM 355 O CYS A 25 5.600 -5.416 -3.161 1.00 3.27 O ATOM 356 CB CYS A 25 3.962 -2.655 -2.853 1.00 1.42 C ATOM 357 SG CYS A 25 5.051 -1.774 -1.733 1.00 1.22 S ATOM 0 H CYS A 25 2.949 -4.342 -4.327 1.00 1.82 H new ATOM 0 HA CYS A 25 5.233 -2.575 -4.599 1.00 1.72 H new ATOM 0 HB2 CYS A 25 3.234 -1.961 -3.273 1.00 1.42 H new ATOM 0 HB3 CYS A 25 3.402 -3.408 -2.298 1.00 1.42 H new ATOM 0 HG CYS A 25 4.348 -1.218 -0.791 1.00 1.22 H new ATOM 362 N ARG A 26 7.019 -3.659 -3.162 1.00 1.21 N ATOM 363 CA ARG A 26 8.204 -4.324 -2.598 1.00 1.38 C ATOM 364 C ARG A 26 7.934 -5.132 -1.322 1.00 1.41 C ATOM 365 O ARG A 26 8.659 -6.105 -1.094 1.00 1.95 O ATOM 366 CB ARG A 26 9.275 -3.243 -2.355 1.00 1.77 C ATOM 367 CG ARG A 26 10.598 -3.727 -1.751 1.00 2.39 C ATOM 368 CD ARG A 26 11.292 -4.792 -2.611 1.00 2.76 C ATOM 369 NE ARG A 26 12.493 -5.317 -1.947 1.00 3.40 N ATOM 370 CZ ARG A 26 12.542 -6.219 -0.986 1.00 3.91 C ATOM 371 NH1 ARG A 26 11.479 -6.769 -0.465 1.00 4.31 N ATOM 372 NH2 ARG A 26 13.705 -6.563 -0.535 1.00 4.85 N ATOM 0 H ARG A 26 7.183 -2.669 -3.344 1.00 1.21 H new ATOM 0 HA ARG A 26 8.544 -5.069 -3.318 1.00 1.38 H new ATOM 0 HB2 ARG A 26 9.490 -2.754 -3.305 1.00 1.77 H new ATOM 0 HB3 ARG A 26 8.854 -2.485 -1.695 1.00 1.77 H new ATOM 0 HG2 ARG A 26 11.267 -2.876 -1.625 1.00 2.39 H new ATOM 0 HG3 ARG A 26 10.411 -4.135 -0.758 1.00 2.39 H new ATOM 0 HD2 ARG A 26 10.599 -5.609 -2.811 1.00 2.76 H new ATOM 0 HD3 ARG A 26 11.565 -4.362 -3.575 1.00 2.76 H new ATOM 0 HE ARG A 26 13.387 -4.943 -2.264 1.00 3.40 H new ATOM 0 HH11 ARG A 26 10.552 -6.506 -0.800 1.00 4.31 H new ATOM 0 HH12 ARG A 26 11.575 -7.462 0.277 1.00 4.31 H new ATOM 0 HH21 ARG A 26 14.548 -6.139 -0.922 1.00 4.85 H new ATOM 0 HH22 ARG A 26 13.779 -7.258 0.208 1.00 4.85 H new ATOM 386 N GLN A 27 6.908 -4.787 -0.532 1.00 1.22 N ATOM 387 CA GLN A 27 6.508 -5.551 0.664 1.00 1.68 C ATOM 388 C GLN A 27 5.004 -5.916 0.717 1.00 1.52 C ATOM 389 O GLN A 27 4.486 -6.229 1.788 1.00 2.43 O ATOM 390 CB GLN A 27 7.015 -4.831 1.931 1.00 2.36 C ATOM 391 CG GLN A 27 7.225 -5.766 3.143 1.00 3.03 C ATOM 392 CD GLN A 27 6.577 -5.229 4.415 1.00 3.75 C ATOM 393 OE1 GLN A 27 7.217 -4.694 5.314 1.00 4.37 O ATOM 394 NE2 GLN A 27 5.280 -5.345 4.546 1.00 4.87 N ATOM 0 H GLN A 27 6.327 -3.966 -0.703 1.00 1.22 H new ATOM 0 HA GLN A 27 6.991 -6.526 0.606 1.00 1.68 H new ATOM 0 HB2 GLN A 27 7.957 -4.333 1.701 1.00 2.36 H new ATOM 0 HB3 GLN A 27 6.302 -4.053 2.204 1.00 2.36 H new ATOM 0 HG2 GLN A 27 6.812 -6.749 2.916 1.00 3.03 H new ATOM 0 HG3 GLN A 27 8.293 -5.901 3.313 1.00 3.03 H new ATOM 0 HE21 GLN A 27 4.730 -5.787 3.809 1.00 4.87 H new ATOM 0 HE22 GLN A 27 4.819 -4.993 5.385 1.00 4.87 H new ATOM 403 N PHE A 28 4.301 -5.918 -0.427 1.00 1.19 N ATOM 404 CA PHE A 28 2.902 -6.373 -0.535 1.00 1.10 C ATOM 405 C PHE A 28 2.697 -7.811 -0.015 1.00 1.19 C ATOM 406 O PHE A 28 3.569 -8.668 -0.173 1.00 1.70 O ATOM 407 CB PHE A 28 2.442 -6.265 -2.001 1.00 1.26 C ATOM 408 CG PHE A 28 1.141 -6.984 -2.309 1.00 1.28 C ATOM 409 CD1 PHE A 28 -0.066 -6.535 -1.740 1.00 1.51 C ATOM 410 CD2 PHE A 28 1.145 -8.140 -3.114 1.00 2.93 C ATOM 411 CE1 PHE A 28 -1.258 -7.250 -1.958 1.00 1.63 C ATOM 412 CE2 PHE A 28 -0.052 -8.840 -3.351 1.00 3.06 C ATOM 413 CZ PHE A 28 -1.252 -8.399 -2.767 1.00 1.67 C ATOM 0 H PHE A 28 4.691 -5.600 -1.314 1.00 1.19 H new ATOM 0 HA PHE A 28 2.297 -5.725 0.099 1.00 1.10 H new ATOM 0 HB2 PHE A 28 2.329 -5.211 -2.256 1.00 1.26 H new ATOM 0 HB3 PHE A 28 3.225 -6.666 -2.644 1.00 1.26 H new ATOM 0 HD1 PHE A 28 -0.077 -5.640 -1.135 1.00 1.51 H new ATOM 0 HD2 PHE A 28 2.069 -8.490 -3.550 1.00 2.93 H new ATOM 0 HE1 PHE A 28 -2.179 -6.915 -1.503 1.00 1.63 H new ATOM 0 HE2 PHE A 28 -0.049 -9.717 -3.982 1.00 3.06 H new ATOM 0 HZ PHE A 28 -2.169 -8.943 -2.940 1.00 1.67 H new ATOM 423 N ARG A 29 1.524 -8.094 0.570 1.00 1.00 N ATOM 424 CA ARG A 29 1.166 -9.366 1.217 1.00 1.01 C ATOM 425 C ARG A 29 -0.121 -9.975 0.603 1.00 1.03 C ATOM 426 O ARG A 29 -1.225 -9.514 0.904 1.00 1.06 O ATOM 427 CB ARG A 29 1.048 -9.106 2.737 1.00 1.00 C ATOM 428 CG ARG A 29 2.228 -9.665 3.549 1.00 2.04 C ATOM 429 CD ARG A 29 3.525 -8.866 3.362 1.00 3.54 C ATOM 430 NE ARG A 29 4.531 -9.200 4.391 1.00 4.81 N ATOM 431 CZ ARG A 29 5.794 -9.542 4.217 1.00 6.28 C ATOM 432 NH1 ARG A 29 6.331 -9.846 3.073 1.00 6.97 N ATOM 433 NH2 ARG A 29 6.595 -9.589 5.232 1.00 7.47 N ATOM 0 H ARG A 29 0.765 -7.413 0.607 1.00 1.00 H new ATOM 0 HA ARG A 29 1.940 -10.113 1.045 1.00 1.01 H new ATOM 0 HB2 ARG A 29 0.975 -8.032 2.909 1.00 1.00 H new ATOM 0 HB3 ARG A 29 0.123 -9.551 3.103 1.00 1.00 H new ATOM 0 HG2 ARG A 29 1.962 -9.671 4.606 1.00 2.04 H new ATOM 0 HG3 ARG A 29 2.402 -10.701 3.258 1.00 2.04 H new ATOM 0 HD2 ARG A 29 3.936 -9.068 2.373 1.00 3.54 H new ATOM 0 HD3 ARG A 29 3.304 -7.800 3.403 1.00 3.54 H new ATOM 0 HE ARG A 29 4.209 -9.161 5.358 1.00 4.81 H new ATOM 0 HH11 ARG A 29 5.766 -9.830 2.224 1.00 6.97 H new ATOM 0 HH12 ARG A 29 7.318 -10.100 3.024 1.00 6.97 H new ATOM 0 HH21 ARG A 29 6.250 -9.362 6.165 1.00 7.47 H new ATOM 0 HH22 ARG A 29 7.571 -9.853 5.099 1.00 7.47 H new ATOM 447 N PRO A 30 -0.019 -11.021 -0.243 1.00 1.10 N ATOM 448 CA PRO A 30 -1.176 -11.685 -0.856 1.00 1.18 C ATOM 449 C PRO A 30 -2.208 -12.229 0.156 1.00 1.09 C ATOM 450 O PRO A 30 -1.800 -12.761 1.196 1.00 1.10 O ATOM 451 CB PRO A 30 -0.592 -12.836 -1.685 1.00 1.41 C ATOM 452 CG PRO A 30 0.805 -12.341 -2.050 1.00 1.43 C ATOM 453 CD PRO A 30 1.215 -11.557 -0.805 1.00 1.22 C ATOM 0 HA PRO A 30 -1.734 -10.960 -1.449 1.00 1.18 H new ATOM 0 HB2 PRO A 30 -0.552 -13.763 -1.113 1.00 1.41 H new ATOM 0 HB3 PRO A 30 -1.192 -13.035 -2.573 1.00 1.41 H new ATOM 0 HG2 PRO A 30 1.488 -13.166 -2.253 1.00 1.43 H new ATOM 0 HG3 PRO A 30 0.793 -11.712 -2.940 1.00 1.43 H new ATOM 0 HD2 PRO A 30 1.723 -12.202 -0.088 1.00 1.22 H new ATOM 0 HD3 PRO A 30 1.908 -10.755 -1.059 1.00 1.22 H new ATOM 461 N PRO A 31 -3.524 -12.202 -0.149 1.00 1.15 N ATOM 462 CA PRO A 31 -4.142 -11.725 -1.395 1.00 1.26 C ATOM 463 C PRO A 31 -4.491 -10.221 -1.419 1.00 1.18 C ATOM 464 O PRO A 31 -4.612 -9.647 -2.504 1.00 1.27 O ATOM 465 CB PRO A 31 -5.420 -12.567 -1.520 1.00 1.44 C ATOM 466 CG PRO A 31 -5.851 -12.763 -0.068 1.00 1.58 C ATOM 467 CD PRO A 31 -4.513 -12.918 0.652 1.00 1.22 C ATOM 0 HA PRO A 31 -3.440 -11.836 -2.221 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -6.186 -12.053 -2.102 1.00 1.44 H new ATOM 0 HB3 PRO A 31 -5.228 -13.519 -2.015 1.00 1.44 H new ATOM 0 HG2 PRO A 31 -6.418 -11.910 0.306 1.00 1.58 H new ATOM 0 HG3 PRO A 31 -6.482 -13.643 0.053 1.00 1.58 H new ATOM 0 HD2 PRO A 31 -4.566 -12.508 1.660 1.00 1.22 H new ATOM 0 HD3 PRO A 31 -4.245 -13.970 0.749 1.00 1.22 H new ATOM 475 N SER A 32 -4.681 -9.584 -0.256 1.00 1.08 N ATOM 476 CA SER A 32 -5.258 -8.232 -0.122 1.00 1.10 C ATOM 477 C SER A 32 -4.739 -7.445 1.099 1.00 1.00 C ATOM 478 O SER A 32 -5.478 -6.679 1.726 1.00 1.07 O ATOM 479 CB SER A 32 -6.793 -8.318 -0.127 1.00 1.31 C ATOM 480 OG SER A 32 -7.320 -9.062 0.962 1.00 2.22 O ATOM 0 H SER A 32 -4.433 -10.001 0.641 1.00 1.08 H new ATOM 0 HA SER A 32 -4.922 -7.660 -0.987 1.00 1.10 H new ATOM 0 HB2 SER A 32 -7.206 -7.310 -0.102 1.00 1.31 H new ATOM 0 HB3 SER A 32 -7.121 -8.774 -1.061 1.00 1.31 H new ATOM 0 HG SER A 32 -8.298 -9.079 0.904 1.00 2.22 H new ATOM 486 N SER A 33 -3.474 -7.658 1.473 1.00 0.93 N ATOM 487 CA SER A 33 -2.823 -7.037 2.635 1.00 0.93 C ATOM 488 C SER A 33 -1.475 -6.405 2.262 1.00 0.92 C ATOM 489 O SER A 33 -0.927 -6.612 1.181 1.00 0.93 O ATOM 490 CB SER A 33 -2.654 -8.057 3.771 1.00 0.94 C ATOM 491 OG SER A 33 -3.918 -8.538 4.209 1.00 1.03 O ATOM 0 H SER A 33 -2.854 -8.286 0.961 1.00 0.93 H new ATOM 0 HA SER A 33 -3.472 -6.234 2.985 1.00 0.93 H new ATOM 0 HB2 SER A 33 -2.041 -8.891 3.429 1.00 0.94 H new ATOM 0 HB3 SER A 33 -2.127 -7.595 4.605 1.00 0.94 H new ATOM 0 HG SER A 33 -3.788 -9.187 4.931 1.00 1.03 H new ATOM 497 N CYS A 34 -0.941 -5.588 3.161 1.00 0.97 N ATOM 498 CA CYS A 34 0.328 -4.880 3.026 1.00 1.01 C ATOM 499 C CYS A 34 1.280 -5.150 4.194 1.00 1.29 C ATOM 500 O CYS A 34 2.457 -5.404 3.970 1.00 3.23 O ATOM 501 CB CYS A 34 0.004 -3.393 2.918 1.00 0.87 C ATOM 502 SG CYS A 34 1.539 -2.506 3.012 1.00 0.91 S ATOM 0 H CYS A 34 -1.403 -5.391 4.049 1.00 0.97 H new ATOM 0 HA CYS A 34 0.849 -5.235 2.137 1.00 1.01 H new ATOM 0 HB2 CYS A 34 -0.506 -3.179 1.979 1.00 0.87 H new ATOM 0 HB3 CYS A 34 -0.666 -3.087 3.722 1.00 0.87 H new ATOM 0 HG CYS A 34 1.309 -1.230 2.922 1.00 0.91 H new ATOM 507 N ILE A 35 0.775 -5.130 5.433 1.00 1.49 N ATOM 508 CA ILE A 35 1.531 -5.115 6.702 1.00 1.85 C ATOM 509 C ILE A 35 2.372 -3.844 6.912 1.00 1.60 C ATOM 510 O ILE A 35 2.382 -3.317 8.027 1.00 2.04 O ATOM 511 CB ILE A 35 2.350 -6.414 6.890 1.00 2.53 C ATOM 512 CG1 ILE A 35 1.391 -7.633 6.905 1.00 3.38 C ATOM 513 CG2 ILE A 35 3.200 -6.361 8.176 1.00 3.23 C ATOM 514 CD1 ILE A 35 2.021 -8.972 7.314 1.00 3.95 C ATOM 0 H ILE A 35 -0.233 -5.123 5.592 1.00 1.49 H new ATOM 0 HA ILE A 35 0.785 -5.084 7.496 1.00 1.85 H new ATOM 0 HB ILE A 35 3.041 -6.516 6.053 1.00 2.53 H new ATOM 0 HG12 ILE A 35 0.569 -7.416 7.587 1.00 3.38 H new ATOM 0 HG13 ILE A 35 0.959 -7.745 5.910 1.00 3.38 H new ATOM 0 HG21 ILE A 35 3.763 -7.289 8.278 1.00 3.23 H new ATOM 0 HG22 ILE A 35 3.892 -5.521 8.120 1.00 3.23 H new ATOM 0 HG23 ILE A 35 2.546 -6.236 9.039 1.00 3.23 H new ATOM 0 HD11 ILE A 35 1.262 -9.754 7.290 1.00 3.95 H new ATOM 0 HD12 ILE A 35 2.823 -9.224 6.620 1.00 3.95 H new ATOM 0 HD13 ILE A 35 2.426 -8.891 8.323 1.00 3.95 H new ATOM 526 N THR A 36 3.024 -3.293 5.881 1.00 1.42 N ATOM 527 CA THR A 36 3.589 -1.931 5.962 1.00 1.69 C ATOM 528 C THR A 36 2.494 -0.899 6.206 1.00 1.76 C ATOM 529 O THR A 36 2.703 0.039 6.973 1.00 2.16 O ATOM 530 CB THR A 36 4.415 -1.515 4.731 1.00 1.95 C ATOM 531 OG1 THR A 36 4.464 -2.524 3.750 1.00 2.41 O ATOM 532 CG2 THR A 36 5.852 -1.229 5.166 1.00 3.05 C ATOM 0 H THR A 36 3.175 -3.760 4.987 1.00 1.42 H new ATOM 0 HA THR A 36 4.276 -1.961 6.807 1.00 1.69 H new ATOM 0 HB THR A 36 3.933 -0.635 4.305 1.00 1.95 H new ATOM 0 HG1 THR A 36 3.599 -2.578 3.292 1.00 2.41 H new ATOM 0 HG21 THR A 36 6.443 -0.934 4.299 1.00 3.05 H new ATOM 0 HG22 THR A 36 5.856 -0.423 5.900 1.00 3.05 H new ATOM 0 HG23 THR A 36 6.283 -2.126 5.610 1.00 3.05 H new ATOM 540 N VAL A 37 1.306 -1.156 5.658 1.00 1.51 N ATOM 541 CA VAL A 37 0.032 -0.548 6.035 1.00 1.57 C ATOM 542 C VAL A 37 -0.887 -1.573 6.714 1.00 1.50 C ATOM 543 O VAL A 37 -1.104 -2.680 6.222 1.00 1.27 O ATOM 544 CB VAL A 37 -0.613 0.101 4.797 1.00 1.55 C ATOM 545 CG1 VAL A 37 -2.075 0.473 5.036 1.00 2.14 C ATOM 546 CG2 VAL A 37 0.165 1.371 4.431 1.00 2.08 C ATOM 0 H VAL A 37 1.202 -1.830 4.899 1.00 1.51 H new ATOM 0 HA VAL A 37 0.205 0.238 6.770 1.00 1.57 H new ATOM 0 HB VAL A 37 -0.578 -0.628 3.987 1.00 1.55 H new ATOM 0 HG11 VAL A 37 -2.487 0.927 4.135 1.00 2.14 H new ATOM 0 HG12 VAL A 37 -2.643 -0.424 5.282 1.00 2.14 H new ATOM 0 HG13 VAL A 37 -2.140 1.182 5.862 1.00 2.14 H new ATOM 0 HG21 VAL A 37 -0.287 1.835 3.555 1.00 2.08 H new ATOM 0 HG22 VAL A 37 0.136 2.069 5.267 1.00 2.08 H new ATOM 0 HG23 VAL A 37 1.201 1.112 4.211 1.00 2.08 H new ATOM 556 N GLU A 38 -1.464 -1.171 7.843 1.00 1.81 N ATOM 557 CA GLU A 38 -2.525 -1.857 8.597 1.00 1.82 C ATOM 558 C GLU A 38 -3.694 -2.352 7.709 1.00 1.63 C ATOM 559 O GLU A 38 -4.237 -1.594 6.898 1.00 1.69 O ATOM 560 CB GLU A 38 -3.017 -0.839 9.640 1.00 2.26 C ATOM 561 CG GLU A 38 -4.028 -1.364 10.659 1.00 2.39 C ATOM 562 CD GLU A 38 -4.657 -0.199 11.429 1.00 3.07 C ATOM 563 OE1 GLU A 38 -3.928 0.641 12.016 1.00 4.40 O ATOM 564 OE2 GLU A 38 -5.908 -0.092 11.428 1.00 3.29 O ATOM 0 H GLU A 38 -1.188 -0.297 8.291 1.00 1.81 H new ATOM 0 HA GLU A 38 -2.129 -2.764 9.054 1.00 1.82 H new ATOM 0 HB2 GLU A 38 -2.152 -0.454 10.180 1.00 2.26 H new ATOM 0 HB3 GLU A 38 -3.465 0.004 9.114 1.00 2.26 H new ATOM 0 HG2 GLU A 38 -4.805 -1.935 10.150 1.00 2.39 H new ATOM 0 HG3 GLU A 38 -3.535 -2.045 11.353 1.00 2.39 H new ATOM 571 N SER A 39 -4.099 -3.620 7.868 1.00 1.51 N ATOM 572 CA SER A 39 -5.183 -4.258 7.091 1.00 1.43 C ATOM 573 C SER A 39 -6.582 -3.667 7.384 1.00 1.86 C ATOM 574 O SER A 39 -6.817 -3.179 8.497 1.00 2.20 O ATOM 575 CB SER A 39 -5.235 -5.767 7.397 1.00 1.58 C ATOM 576 OG SER A 39 -4.057 -6.428 6.975 1.00 2.17 O ATOM 0 H SER A 39 -3.677 -4.247 8.553 1.00 1.51 H new ATOM 0 HA SER A 39 -4.948 -4.068 6.044 1.00 1.43 H new ATOM 0 HB2 SER A 39 -5.372 -5.917 8.468 1.00 1.58 H new ATOM 0 HB3 SER A 39 -6.098 -6.209 6.900 1.00 1.58 H new ATOM 0 HG SER A 39 -4.124 -7.383 7.186 1.00 2.17 H new ATOM 582 N PRO A 40 -7.561 -3.758 6.455 1.00 2.05 N ATOM 583 CA PRO A 40 -7.467 -4.276 5.083 1.00 1.83 C ATOM 584 C PRO A 40 -6.832 -3.264 4.119 1.00 1.61 C ATOM 585 O PRO A 40 -6.849 -2.061 4.387 1.00 1.83 O ATOM 586 CB PRO A 40 -8.914 -4.573 4.674 1.00 2.35 C ATOM 587 CG PRO A 40 -9.702 -3.489 5.408 1.00 3.05 C ATOM 588 CD PRO A 40 -8.935 -3.351 6.724 1.00 2.72 C ATOM 0 HA PRO A 40 -6.827 -5.157 5.041 1.00 1.83 H new ATOM 0 HB2 PRO A 40 -9.050 -4.511 3.594 1.00 2.35 H new ATOM 0 HB3 PRO A 40 -9.223 -5.573 4.977 1.00 2.35 H new ATOM 0 HG2 PRO A 40 -9.720 -2.553 4.850 1.00 3.05 H new ATOM 0 HG3 PRO A 40 -10.739 -3.783 5.572 1.00 3.05 H new ATOM 0 HD2 PRO A 40 -8.970 -2.323 7.086 1.00 2.72 H new ATOM 0 HD3 PRO A 40 -9.379 -3.977 7.498 1.00 2.72 H new ATOM 596 N ILE A 41 -6.297 -3.725 2.983 1.00 1.38 N ATOM 597 CA ILE A 41 -5.612 -2.872 1.995 1.00 1.31 C ATOM 598 C ILE A 41 -6.234 -2.970 0.592 1.00 1.24 C ATOM 599 O ILE A 41 -7.019 -3.874 0.296 1.00 1.25 O ATOM 600 CB ILE A 41 -4.077 -3.111 2.065 1.00 1.27 C ATOM 601 CG1 ILE A 41 -3.351 -1.812 2.473 1.00 1.80 C ATOM 602 CG2 ILE A 41 -3.451 -3.771 0.822 1.00 1.87 C ATOM 603 CD1 ILE A 41 -3.317 -0.679 1.440 1.00 2.20 C ATOM 0 H ILE A 41 -6.326 -4.709 2.718 1.00 1.38 H new ATOM 0 HA ILE A 41 -5.767 -1.825 2.254 1.00 1.31 H new ATOM 0 HB ILE A 41 -3.931 -3.861 2.842 1.00 1.27 H new ATOM 0 HG12 ILE A 41 -3.823 -1.431 3.379 1.00 1.80 H new ATOM 0 HG13 ILE A 41 -2.323 -2.066 2.732 1.00 1.80 H new ATOM 0 HG21 ILE A 41 -2.379 -3.892 0.975 1.00 1.87 H new ATOM 0 HG22 ILE A 41 -3.907 -4.748 0.660 1.00 1.87 H new ATOM 0 HG23 ILE A 41 -3.624 -3.141 -0.051 1.00 1.87 H new ATOM 0 HD11 ILE A 41 -2.778 0.174 1.853 1.00 2.20 H new ATOM 0 HD12 ILE A 41 -2.813 -1.025 0.537 1.00 2.20 H new ATOM 0 HD13 ILE A 41 -4.336 -0.380 1.195 1.00 2.20 H new ATOM 615 N SER A 42 -5.904 -2.004 -0.262 1.00 1.35 N ATOM 616 CA SER A 42 -6.377 -1.854 -1.642 1.00 1.21 C ATOM 617 C SER A 42 -5.192 -1.759 -2.601 1.00 1.13 C ATOM 618 O SER A 42 -4.114 -1.349 -2.181 1.00 1.18 O ATOM 619 CB SER A 42 -7.184 -0.560 -1.744 1.00 1.27 C ATOM 620 OG SER A 42 -7.909 -0.559 -2.958 1.00 1.45 O ATOM 0 H SER A 42 -5.261 -1.259 0.004 1.00 1.35 H new ATOM 0 HA SER A 42 -6.988 -2.717 -1.906 1.00 1.21 H new ATOM 0 HB2 SER A 42 -7.867 -0.476 -0.899 1.00 1.27 H new ATOM 0 HB3 SER A 42 -6.518 0.302 -1.703 1.00 1.27 H new ATOM 0 HG SER A 42 -8.111 0.364 -3.218 1.00 1.45 H new ATOM 626 N GLU A 43 -5.362 -2.023 -3.900 1.00 1.51 N ATOM 627 CA GLU A 43 -4.322 -1.657 -4.879 1.00 2.12 C ATOM 628 C GLU A 43 -4.130 -0.130 -5.007 1.00 2.45 C ATOM 629 O GLU A 43 -3.078 0.336 -5.442 1.00 3.11 O ATOM 630 CB GLU A 43 -4.550 -2.310 -6.242 1.00 3.07 C ATOM 631 CG GLU A 43 -5.577 -1.549 -7.096 1.00 3.71 C ATOM 632 CD GLU A 43 -5.895 -2.208 -8.444 1.00 4.64 C ATOM 633 OE1 GLU A 43 -5.227 -3.196 -8.830 1.00 4.91 O ATOM 634 OE2 GLU A 43 -6.791 -1.713 -9.167 1.00 5.75 O ATOM 0 H GLU A 43 -6.186 -2.477 -4.296 1.00 1.51 H new ATOM 0 HA GLU A 43 -3.389 -2.057 -4.482 1.00 2.12 H new ATOM 0 HB2 GLU A 43 -3.603 -2.362 -6.779 1.00 3.07 H new ATOM 0 HB3 GLU A 43 -4.891 -3.335 -6.097 1.00 3.07 H new ATOM 0 HG2 GLU A 43 -6.502 -1.450 -6.527 1.00 3.71 H new ATOM 0 HG3 GLU A 43 -5.204 -0.541 -7.277 1.00 3.71 H new ATOM 641 N ASN A 44 -5.137 0.655 -4.600 1.00 2.37 N ATOM 642 CA ASN A 44 -5.080 2.118 -4.529 1.00 3.10 C ATOM 643 C ASN A 44 -4.628 2.646 -3.145 1.00 3.17 C ATOM 644 O ASN A 44 -4.941 3.781 -2.789 1.00 4.33 O ATOM 645 CB ASN A 44 -6.391 2.720 -5.083 1.00 3.37 C ATOM 646 CG ASN A 44 -7.620 2.552 -4.202 1.00 4.49 C ATOM 647 OD1 ASN A 44 -8.477 1.704 -4.418 1.00 5.11 O ATOM 648 ND2 ASN A 44 -7.744 3.346 -3.171 1.00 5.56 N ATOM 0 H ASN A 44 -6.037 0.278 -4.304 1.00 2.37 H new ATOM 0 HA ASN A 44 -4.283 2.476 -5.181 1.00 3.10 H new ATOM 0 HB2 ASN A 44 -6.235 3.785 -5.257 1.00 3.37 H new ATOM 0 HB3 ASN A 44 -6.597 2.265 -6.052 1.00 3.37 H new ATOM 0 HD21 ASN A 44 -8.550 3.257 -2.553 1.00 5.56 H new ATOM 0 HD22 ASN A 44 -7.034 4.055 -2.985 1.00 5.56 H new ATOM 655 N GLY A 45 -3.934 1.826 -2.348 1.00 2.37 N ATOM 656 CA GLY A 45 -3.418 2.157 -1.011 1.00 2.71 C ATOM 657 C GLY A 45 -2.041 2.838 -0.966 1.00 2.52 C ATOM 658 O GLY A 45 -1.411 2.839 0.086 1.00 4.03 O ATOM 0 H GLY A 45 -3.706 0.872 -2.627 1.00 2.37 H new ATOM 0 HA2 GLY A 45 -4.139 2.808 -0.517 1.00 2.71 H new ATOM 0 HA3 GLY A 45 -3.365 1.238 -0.427 1.00 2.71 H new ATOM 662 N TRP A 46 -1.553 3.384 -2.085 1.00 1.73 N ATOM 663 CA TRP A 46 -0.134 3.705 -2.293 1.00 2.18 C ATOM 664 C TRP A 46 0.448 4.690 -1.262 1.00 1.97 C ATOM 665 O TRP A 46 0.112 5.881 -1.257 1.00 2.22 O ATOM 666 CB TRP A 46 0.042 4.240 -3.719 1.00 3.19 C ATOM 667 CG TRP A 46 1.377 4.853 -4.030 1.00 4.44 C ATOM 668 CD1 TRP A 46 2.573 4.334 -3.676 1.00 5.01 C ATOM 669 CD2 TRP A 46 1.683 6.136 -4.669 1.00 5.47 C ATOM 670 NE1 TRP A 46 3.588 5.178 -4.072 1.00 6.27 N ATOM 671 CE2 TRP A 46 3.100 6.312 -4.679 1.00 6.61 C ATOM 672 CE3 TRP A 46 0.909 7.185 -5.211 1.00 5.67 C ATOM 673 CZ2 TRP A 46 3.719 7.452 -5.213 1.00 7.83 C ATOM 674 CZ3 TRP A 46 1.517 8.332 -5.759 1.00 6.92 C ATOM 675 CH2 TRP A 46 2.917 8.468 -5.761 1.00 7.97 C ATOM 0 H TRP A 46 -2.141 3.620 -2.885 1.00 1.73 H new ATOM 0 HA TRP A 46 0.431 2.784 -2.151 1.00 2.18 H new ATOM 0 HB2 TRP A 46 -0.132 3.421 -4.417 1.00 3.19 H new ATOM 0 HB3 TRP A 46 -0.731 4.986 -3.904 1.00 3.19 H new ATOM 0 HD1 TRP A 46 2.713 3.396 -3.159 1.00 5.01 H new ATOM 0 HE1 TRP A 46 4.580 4.985 -3.932 1.00 6.27 H new ATOM 0 HE3 TRP A 46 -0.168 7.107 -5.206 1.00 5.67 H new ATOM 0 HZ2 TRP A 46 4.795 7.548 -5.203 1.00 7.83 H new ATOM 0 HZ3 TRP A 46 0.903 9.114 -6.181 1.00 6.92 H new ATOM 0 HH2 TRP A 46 3.375 9.351 -6.183 1.00 7.97 H new ATOM 686 N CYS A 47 1.379 4.209 -0.433 1.00 1.75 N ATOM 687 CA CYS A 47 2.018 4.951 0.654 1.00 1.65 C ATOM 688 C CYS A 47 3.444 5.430 0.334 1.00 2.02 C ATOM 689 O CYS A 47 3.951 5.277 -0.785 1.00 2.39 O ATOM 690 CB CYS A 47 1.940 4.066 1.900 1.00 1.31 C ATOM 691 SG CYS A 47 3.227 2.823 1.856 1.00 1.03 S ATOM 0 H CYS A 47 1.721 3.251 -0.505 1.00 1.75 H new ATOM 0 HA CYS A 47 1.486 5.888 0.820 1.00 1.65 H new ATOM 0 HB2 CYS A 47 2.045 4.677 2.796 1.00 1.31 H new ATOM 0 HB3 CYS A 47 0.963 3.586 1.954 1.00 1.31 H new ATOM 0 HG CYS A 47 3.150 2.081 2.921 1.00 1.03 H new ATOM 696 N ARG A 48 4.086 6.072 1.316 1.00 2.13 N ATOM 697 CA ARG A 48 5.420 6.692 1.196 1.00 2.57 C ATOM 698 C ARG A 48 6.557 5.761 1.651 1.00 2.35 C ATOM 699 O ARG A 48 7.702 6.199 1.770 1.00 2.86 O ATOM 700 CB ARG A 48 5.423 8.088 1.859 1.00 3.22 C ATOM 701 CG ARG A 48 4.379 9.009 1.193 1.00 2.56 C ATOM 702 CD ARG A 48 4.294 10.426 1.779 1.00 3.56 C ATOM 703 NE ARG A 48 5.349 11.315 1.253 1.00 3.95 N ATOM 704 CZ ARG A 48 5.194 12.440 0.577 1.00 4.49 C ATOM 705 NH1 ARG A 48 4.043 12.992 0.331 1.00 4.97 N ATOM 706 NH2 ARG A 48 6.232 13.081 0.138 1.00 5.32 N ATOM 0 H ARG A 48 3.683 6.181 2.247 1.00 2.13 H new ATOM 0 HA ARG A 48 5.633 6.852 0.139 1.00 2.57 H new ATOM 0 HB2 ARG A 48 5.205 7.992 2.923 1.00 3.22 H new ATOM 0 HB3 ARG A 48 6.414 8.534 1.776 1.00 3.22 H new ATOM 0 HG2 ARG A 48 4.609 9.085 0.130 1.00 2.56 H new ATOM 0 HG3 ARG A 48 3.399 8.539 1.274 1.00 2.56 H new ATOM 0 HD2 ARG A 48 3.317 10.852 1.552 1.00 3.56 H new ATOM 0 HD3 ARG A 48 4.375 10.373 2.865 1.00 3.56 H new ATOM 0 HE ARG A 48 6.311 11.027 1.433 1.00 3.95 H new ATOM 0 HH11 ARG A 48 3.185 12.554 0.667 1.00 4.97 H new ATOM 0 HH12 ARG A 48 3.998 13.863 -0.198 1.00 4.97 H new ATOM 0 HH21 ARG A 48 7.168 12.717 0.314 1.00 5.32 H new ATOM 0 HH22 ARG A 48 6.112 13.949 -0.384 1.00 5.32 H new ATOM 720 N LEU A 49 6.260 4.482 1.916 1.00 1.80 N ATOM 721 CA LEU A 49 7.207 3.518 2.493 1.00 1.89 C ATOM 722 C LEU A 49 7.975 2.708 1.433 1.00 1.97 C ATOM 723 O LEU A 49 9.202 2.616 1.512 1.00 3.05 O ATOM 724 CB LEU A 49 6.464 2.605 3.490 1.00 2.92 C ATOM 725 CG LEU A 49 5.673 3.341 4.593 1.00 3.51 C ATOM 726 CD1 LEU A 49 5.075 2.321 5.559 1.00 5.50 C ATOM 727 CD2 LEU A 49 6.524 4.309 5.417 1.00 3.56 C ATOM 0 H LEU A 49 5.340 4.081 1.733 1.00 1.80 H new ATOM 0 HA LEU A 49 7.973 4.082 3.024 1.00 1.89 H new ATOM 0 HB2 LEU A 49 5.775 1.971 2.933 1.00 2.92 H new ATOM 0 HB3 LEU A 49 7.191 1.946 3.965 1.00 2.92 H new ATOM 0 HG LEU A 49 4.908 3.920 4.076 1.00 3.51 H new ATOM 0 HD11 LEU A 49 4.517 2.841 6.337 1.00 5.50 H new ATOM 0 HD12 LEU A 49 4.405 1.655 5.016 1.00 5.50 H new ATOM 0 HD13 LEU A 49 5.876 1.738 6.014 1.00 5.50 H new ATOM 0 HD21 LEU A 49 5.901 4.789 6.172 1.00 3.56 H new ATOM 0 HD22 LEU A 49 7.329 3.760 5.906 1.00 3.56 H new ATOM 0 HD23 LEU A 49 6.949 5.069 4.761 1.00 3.56 H new ATOM 739 N TYR A 50 7.285 2.156 0.429 1.00 1.66 N ATOM 740 CA TYR A 50 7.889 1.256 -0.567 1.00 2.49 C ATOM 741 C TYR A 50 7.550 1.600 -2.024 1.00 3.94 C ATOM 742 O TYR A 50 8.446 1.977 -2.784 1.00 4.68 O ATOM 743 CB TYR A 50 7.524 -0.201 -0.242 1.00 1.99 C ATOM 744 CG TYR A 50 8.400 -0.876 0.798 1.00 3.06 C ATOM 745 CD1 TYR A 50 9.769 -1.083 0.540 1.00 4.47 C ATOM 746 CD2 TYR A 50 7.837 -1.353 1.998 1.00 4.06 C ATOM 747 CE1 TYR A 50 10.576 -1.755 1.479 1.00 6.40 C ATOM 748 CE2 TYR A 50 8.645 -2.015 2.946 1.00 5.70 C ATOM 749 CZ TYR A 50 10.015 -2.223 2.685 1.00 6.82 C ATOM 750 OH TYR A 50 10.799 -2.898 3.568 1.00 8.77 O ATOM 0 H TYR A 50 6.289 2.320 0.281 1.00 1.66 H new ATOM 0 HA TYR A 50 8.967 1.396 -0.491 1.00 2.49 H new ATOM 0 HB2 TYR A 50 6.491 -0.230 0.104 1.00 1.99 H new ATOM 0 HB3 TYR A 50 7.569 -0.783 -1.163 1.00 1.99 H new ATOM 0 HD1 TYR A 50 10.202 -0.725 -0.382 1.00 4.47 H new ATOM 0 HD2 TYR A 50 6.784 -1.211 2.193 1.00 4.06 H new ATOM 0 HE1 TYR A 50 11.625 -1.912 1.275 1.00 6.40 H new ATOM 0 HE2 TYR A 50 8.214 -2.363 3.873 1.00 5.70 H new ATOM 0 HH TYR A 50 10.266 -3.153 4.350 1.00 8.77 H new