USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 485 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 33 LYS NZ :NH3+ -174:sc= 0.398 (180deg=0) USER MOD Set 1.2: A 58 SER OG : rot 103:sc= 0.214 USER MOD Set 2.1: A 4 ASN : amide:sc= 0.779 K(o=1.7,f=-1.2) USER MOD Set 2.2: A 47 THR OG1 : rot -82:sc= 0.924 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -117:sc= 0.88 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.882 K(o=0.88,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0128 X(o=-0.013,f=-0.22) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.466 K(o=-0.47,f=-3.7!) USER MOD Single : A 54 ASN : amide:sc=-0.00715 X(o=-0.0072,f=-0.0063) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 112:sc= 0.441 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N ASN A 4 -1.023 5.430 7.765 1.00 0.00 N ATOM 48 CA ASN A 4 -1.562 4.130 8.146 1.00 0.00 C ATOM 49 C ASN A 4 -2.849 3.830 7.383 1.00 0.00 C ATOM 50 O ASN A 4 -3.592 4.739 7.015 1.00 0.00 O ATOM 51 CB ASN A 4 -1.805 4.046 9.642 1.00 0.00 C ATOM 52 CG ASN A 4 -0.543 3.970 10.456 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.488 3.468 9.995 1.00 0.00 O ATOM 54 ND2 ASN A 4 -0.643 4.392 11.692 1.00 0.00 N ATOM 0 HA ASN A 4 -0.818 3.379 7.883 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.378 4.918 9.958 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.416 3.169 9.853 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.154 4.314 12.324 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.518 4.799 12.023 1.00 0.00 H new ATOM 61 N GLY A 5 -3.107 2.547 7.150 1.00 0.00 N ATOM 62 CA GLY A 5 -4.283 2.151 6.398 1.00 0.00 C ATOM 63 C GLY A 5 -4.438 0.646 6.311 1.00 0.00 C ATOM 64 O GLY A 5 -3.700 -0.100 6.955 1.00 0.00 O ATOM 0 H GLY A 5 -2.522 1.774 7.469 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.170 2.578 6.866 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.223 2.565 5.392 1.00 0.00 H new ATOM 68 N THR A 6 -5.401 0.196 5.513 1.00 0.00 N ATOM 69 CA THR A 6 -5.670 -1.230 5.368 1.00 0.00 C ATOM 70 C THR A 6 -5.699 -1.637 3.899 1.00 0.00 C ATOM 71 O THR A 6 -6.095 -0.855 3.036 1.00 0.00 O ATOM 72 CB THR A 6 -7.006 -1.622 6.026 1.00 0.00 C ATOM 73 OG1 THR A 6 -8.073 -0.872 5.432 1.00 0.00 O ATOM 74 CG2 THR A 6 -6.966 -1.343 7.521 1.00 0.00 C ATOM 0 H THR A 6 -6.008 0.798 4.957 1.00 0.00 H new ATOM 0 HA THR A 6 -4.860 -1.757 5.872 1.00 0.00 H new ATOM 0 HB THR A 6 -7.172 -2.688 5.870 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.923 -1.124 5.851 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.918 -1.626 7.970 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.163 -1.922 7.978 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.788 -0.281 7.688 1.00 0.00 H new ATOM 82 N ILE A 7 -5.277 -2.867 3.624 1.00 0.00 N ATOM 83 CA ILE A 7 -5.407 -3.438 2.289 1.00 0.00 C ATOM 84 C ILE A 7 -6.809 -3.995 2.065 1.00 0.00 C ATOM 85 O ILE A 7 -7.280 -4.846 2.821 1.00 0.00 O ATOM 86 CB ILE A 7 -4.375 -4.554 2.049 1.00 0.00 C ATOM 87 CG1 ILE A 7 -2.953 -3.986 2.096 1.00 0.00 C ATOM 88 CG2 ILE A 7 -4.634 -5.240 0.717 1.00 0.00 C ATOM 89 CD1 ILE A 7 -1.875 -5.044 2.136 1.00 0.00 C ATOM 0 H ILE A 7 -4.842 -3.487 4.308 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.223 -2.630 1.581 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.475 -5.295 2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.796 -3.353 1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.855 -3.348 2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.895 -6.026 0.563 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.633 -5.676 0.721 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.560 -4.510 -0.089 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.896 -4.565 2.168 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.005 -5.663 3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.945 -5.668 1.245 1.00 0.00 H new ATOM 101 N THR A 8 -7.473 -3.511 1.019 1.00 0.00 N ATOM 102 CA THR A 8 -8.785 -4.022 0.642 1.00 0.00 C ATOM 103 C THR A 8 -8.659 -5.299 -0.181 1.00 0.00 C ATOM 104 O THR A 8 -9.442 -6.236 -0.017 1.00 0.00 O ATOM 105 CB THR A 8 -9.587 -2.981 -0.160 1.00 0.00 C ATOM 106 OG1 THR A 8 -9.788 -1.809 0.639 1.00 0.00 O ATOM 107 CG2 THR A 8 -10.938 -3.549 -0.569 1.00 0.00 C ATOM 0 H THR A 8 -7.123 -2.765 0.418 1.00 0.00 H new ATOM 0 HA THR A 8 -9.318 -4.240 1.568 1.00 0.00 H new ATOM 0 HB THR A 8 -9.025 -2.724 -1.058 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.297 -1.147 0.126 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.491 -2.800 -1.135 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.788 -4.434 -1.188 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.503 -3.821 0.322 1.00 0.00 H new ATOM 115 N THR A 9 -7.670 -5.332 -1.068 1.00 0.00 N ATOM 116 CA THR A 9 -7.405 -6.516 -1.876 1.00 0.00 C ATOM 117 C THR A 9 -5.917 -6.658 -2.173 1.00 0.00 C ATOM 118 O THR A 9 -5.226 -5.669 -2.416 1.00 0.00 O ATOM 119 CB THR A 9 -8.182 -6.480 -3.206 1.00 0.00 C ATOM 120 OG1 THR A 9 -7.977 -7.707 -3.916 1.00 0.00 O ATOM 121 CG2 THR A 9 -7.714 -5.316 -4.065 1.00 0.00 C ATOM 0 H THR A 9 -7.038 -4.551 -1.245 1.00 0.00 H new ATOM 0 HA THR A 9 -7.741 -7.374 -1.294 1.00 0.00 H new ATOM 0 HB THR A 9 -9.242 -6.353 -2.987 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.519 -7.522 -4.763 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.274 -5.306 -5.000 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.881 -4.380 -3.532 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.651 -5.426 -4.279 1.00 0.00 H new ATOM 129 N TRP A 10 -5.430 -7.893 -2.152 1.00 0.00 N ATOM 130 CA TRP A 10 -4.005 -8.156 -2.324 1.00 0.00 C ATOM 131 C TRP A 10 -3.772 -9.220 -3.390 1.00 0.00 C ATOM 132 O TRP A 10 -4.313 -10.322 -3.310 1.00 0.00 O ATOM 133 CB TRP A 10 -3.378 -8.593 -0.998 1.00 0.00 C ATOM 134 CG TRP A 10 -1.888 -8.735 -1.059 1.00 0.00 C ATOM 135 CD1 TRP A 10 -1.031 -8.010 -1.831 1.00 0.00 C ATOM 136 CD2 TRP A 10 -1.080 -9.658 -0.319 1.00 0.00 C ATOM 137 NE1 TRP A 10 0.261 -8.424 -1.620 1.00 0.00 N ATOM 138 CE2 TRP A 10 0.257 -9.435 -0.694 1.00 0.00 C ATOM 139 CE3 TRP A 10 -1.360 -10.653 0.626 1.00 0.00 C ATOM 140 CZ2 TRP A 10 1.310 -10.166 -0.164 1.00 0.00 C ATOM 141 CZ3 TRP A 10 -0.303 -11.384 1.158 1.00 0.00 C ATOM 142 CH2 TRP A 10 0.992 -11.147 0.775 1.00 0.00 C ATOM 0 H TRP A 10 -6.000 -8.728 -2.018 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.529 -7.232 -2.652 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.634 -7.866 -0.227 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.814 -9.545 -0.696 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.325 -7.224 -2.510 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.089 -8.042 -2.077 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.376 -10.849 0.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.331 -9.984 -0.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.506 -12.154 1.888 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.786 -11.735 1.211 1.00 0.00 H new ATOM 153 N PHE A 11 -2.964 -8.883 -4.389 1.00 0.00 N ATOM 154 CA PHE A 11 -2.618 -9.826 -5.446 1.00 0.00 C ATOM 155 C PHE A 11 -1.118 -10.105 -5.457 1.00 0.00 C ATOM 156 O PHE A 11 -0.365 -9.483 -6.206 1.00 0.00 O ATOM 157 CB PHE A 11 -3.067 -9.294 -6.808 1.00 0.00 C ATOM 158 CG PHE A 11 -4.547 -9.058 -6.908 1.00 0.00 C ATOM 159 CD1 PHE A 11 -5.408 -10.091 -7.246 1.00 0.00 C ATOM 160 CD2 PHE A 11 -5.083 -7.802 -6.664 1.00 0.00 C ATOM 161 CE1 PHE A 11 -6.770 -9.876 -7.340 1.00 0.00 C ATOM 162 CE2 PHE A 11 -6.445 -7.585 -6.756 1.00 0.00 C ATOM 163 CZ PHE A 11 -7.288 -8.622 -7.094 1.00 0.00 C ATOM 0 H PHE A 11 -2.536 -7.963 -4.489 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.140 -10.762 -5.247 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.545 -8.359 -7.013 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.768 -10.002 -7.581 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.009 -11.076 -7.438 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.429 -6.985 -6.399 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.428 -10.690 -7.606 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.849 -6.602 -6.563 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.352 -8.453 -7.166 1.00 0.00 H new ATOM 173 N LYS A 12 -0.691 -11.045 -4.620 1.00 0.00 N ATOM 174 CA LYS A 12 0.725 -11.367 -4.489 1.00 0.00 C ATOM 175 C LYS A 12 1.288 -11.890 -5.805 1.00 0.00 C ATOM 176 O LYS A 12 2.420 -11.579 -6.176 1.00 0.00 O ATOM 177 CB LYS A 12 0.942 -12.394 -3.376 1.00 0.00 C ATOM 178 CG LYS A 12 2.399 -12.753 -3.126 1.00 0.00 C ATOM 179 CD LYS A 12 2.537 -13.744 -1.981 1.00 0.00 C ATOM 180 CE LYS A 12 3.993 -14.119 -1.743 1.00 0.00 C ATOM 181 NZ LYS A 12 4.140 -15.114 -0.646 1.00 0.00 N ATOM 0 H LYS A 12 -1.306 -11.597 -4.022 1.00 0.00 H new ATOM 0 HA LYS A 12 1.256 -10.451 -4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.513 -12.006 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.394 -13.303 -3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.831 -13.179 -4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.964 -11.849 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.118 -13.313 -1.072 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.960 -14.642 -2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.417 -14.526 -2.661 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.563 -13.223 -1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.146 -15.342 -0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.759 -14.717 0.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.618 -15.980 -0.890 1.00 0.00 H new ATOM 195 N ASP A 13 0.491 -12.687 -6.509 1.00 0.00 N ATOM 196 CA ASP A 13 0.931 -13.299 -7.758 1.00 0.00 C ATOM 197 C ASP A 13 1.068 -12.252 -8.859 1.00 0.00 C ATOM 198 O ASP A 13 1.846 -12.421 -9.798 1.00 0.00 O ATOM 199 CB ASP A 13 -0.044 -14.397 -8.191 1.00 0.00 C ATOM 200 CG ASP A 13 0.024 -15.666 -7.352 1.00 0.00 C ATOM 201 OD1 ASP A 13 0.962 -15.810 -6.604 1.00 0.00 O ATOM 202 OD2 ASP A 13 -0.933 -16.403 -7.347 1.00 0.00 O ATOM 0 H ASP A 13 -0.463 -12.924 -6.236 1.00 0.00 H new ATOM 0 HA ASP A 13 1.910 -13.747 -7.587 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.059 -14.002 -8.149 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.155 -14.653 -9.232 1.00 0.00 H new ATOM 207 N LYS A 14 0.307 -11.171 -8.737 1.00 0.00 N ATOM 208 CA LYS A 14 0.353 -10.088 -9.714 1.00 0.00 C ATOM 209 C LYS A 14 1.268 -8.965 -9.238 1.00 0.00 C ATOM 210 O LYS A 14 1.639 -8.082 -10.011 1.00 0.00 O ATOM 211 CB LYS A 14 -1.052 -9.547 -9.983 1.00 0.00 C ATOM 212 CG LYS A 14 -2.008 -10.559 -10.602 1.00 0.00 C ATOM 213 CD LYS A 14 -3.363 -9.933 -10.894 1.00 0.00 C ATOM 214 CE LYS A 14 -4.315 -10.939 -11.523 1.00 0.00 C ATOM 215 NZ LYS A 14 -5.610 -10.316 -11.907 1.00 0.00 N ATOM 0 H LYS A 14 -0.350 -11.020 -7.971 1.00 0.00 H new ATOM 0 HA LYS A 14 0.757 -10.490 -10.643 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.477 -9.191 -9.045 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.976 -8.685 -10.646 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.579 -10.950 -11.525 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.134 -11.404 -9.926 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.795 -9.550 -9.970 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.236 -9.082 -11.563 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.848 -11.378 -12.405 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.498 -11.753 -10.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.229 -11.036 -12.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.069 -9.920 -11.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.439 -9.556 -12.596 1.00 0.00 H new ATOM 229 N GLY A 15 1.629 -9.003 -7.958 1.00 0.00 N ATOM 230 CA GLY A 15 2.499 -7.984 -7.401 1.00 0.00 C ATOM 231 C GLY A 15 1.793 -6.654 -7.222 1.00 0.00 C ATOM 232 O GLY A 15 2.411 -5.594 -7.332 1.00 0.00 O ATOM 0 H GLY A 15 1.334 -9.722 -7.297 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.880 -8.323 -6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.361 -7.849 -8.055 1.00 0.00 H new ATOM 236 N PHE A 16 0.495 -6.708 -6.946 1.00 0.00 N ATOM 237 CA PHE A 16 -0.323 -5.503 -6.878 1.00 0.00 C ATOM 238 C PHE A 16 -1.237 -5.534 -5.657 1.00 0.00 C ATOM 239 O PHE A 16 -1.753 -6.585 -5.279 1.00 0.00 O ATOM 240 CB PHE A 16 -1.154 -5.347 -8.155 1.00 0.00 C ATOM 241 CG PHE A 16 -2.089 -4.173 -8.129 1.00 0.00 C ATOM 242 CD1 PHE A 16 -1.635 -2.898 -8.436 1.00 0.00 C ATOM 243 CD2 PHE A 16 -3.425 -4.339 -7.797 1.00 0.00 C ATOM 244 CE1 PHE A 16 -2.495 -1.817 -8.412 1.00 0.00 C ATOM 245 CE2 PHE A 16 -4.288 -3.260 -7.775 1.00 0.00 C ATOM 246 CZ PHE A 16 -3.821 -1.997 -8.082 1.00 0.00 C ATOM 0 H PHE A 16 -0.014 -7.574 -6.766 1.00 0.00 H new ATOM 0 HA PHE A 16 0.345 -4.646 -6.786 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.480 -5.244 -9.006 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.732 -6.257 -8.315 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.598 -2.749 -8.697 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.796 -5.324 -7.553 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.128 -0.830 -8.652 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -5.327 -3.404 -7.518 1.00 0.00 H new ATOM 0 HZ PHE A 16 -4.494 -1.152 -8.064 1.00 0.00 H new ATOM 256 N GLY A 17 -1.432 -4.371 -5.042 1.00 0.00 N ATOM 257 CA GLY A 17 -2.349 -4.268 -3.922 1.00 0.00 C ATOM 258 C GLY A 17 -3.131 -2.969 -3.931 1.00 0.00 C ATOM 259 O GLY A 17 -2.750 -2.011 -4.603 1.00 0.00 O ATOM 0 H GLY A 17 -0.971 -3.498 -5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.044 -5.107 -3.947 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.789 -4.345 -2.990 1.00 0.00 H new ATOM 263 N PHE A 18 -4.229 -2.937 -3.183 1.00 0.00 N ATOM 264 CA PHE A 18 -5.088 -1.759 -3.136 1.00 0.00 C ATOM 265 C PHE A 18 -5.570 -1.495 -1.714 1.00 0.00 C ATOM 266 O PHE A 18 -6.023 -2.407 -1.020 1.00 0.00 O ATOM 267 CB PHE A 18 -6.282 -1.928 -4.076 1.00 0.00 C ATOM 268 CG PHE A 18 -7.051 -0.660 -4.314 1.00 0.00 C ATOM 269 CD1 PHE A 18 -6.599 0.283 -5.223 1.00 0.00 C ATOM 270 CD2 PHE A 18 -8.229 -0.407 -3.626 1.00 0.00 C ATOM 271 CE1 PHE A 18 -7.306 1.451 -5.442 1.00 0.00 C ATOM 272 CE2 PHE A 18 -8.939 0.758 -3.844 1.00 0.00 C ATOM 273 CZ PHE A 18 -8.476 1.688 -4.752 1.00 0.00 C ATOM 0 H PHE A 18 -4.545 -3.713 -2.601 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.502 -0.901 -3.465 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.928 -2.312 -5.033 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.956 -2.678 -3.661 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.683 0.104 -5.767 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.595 -1.129 -2.912 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.942 2.177 -6.153 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.856 0.941 -3.304 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.029 2.600 -4.922 1.00 0.00 H new ATOM 283 N ILE A 19 -5.472 -0.241 -1.284 1.00 0.00 N ATOM 284 CA ILE A 19 -5.542 0.089 0.133 1.00 0.00 C ATOM 285 C ILE A 19 -6.548 1.207 0.389 1.00 0.00 C ATOM 286 O ILE A 19 -6.753 2.078 -0.457 1.00 0.00 O ATOM 287 CB ILE A 19 -4.167 0.509 0.684 1.00 0.00 C ATOM 288 CG1 ILE A 19 -3.613 1.694 -0.111 1.00 0.00 C ATOM 289 CG2 ILE A 19 -3.198 -0.663 0.645 1.00 0.00 C ATOM 290 CD1 ILE A 19 -2.360 2.295 0.482 1.00 0.00 C ATOM 0 H ILE A 19 -5.344 0.563 -1.898 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.868 -0.813 0.651 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.289 0.818 1.722 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.402 1.369 -1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.380 2.466 -0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.231 -0.349 1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.589 -1.479 1.253 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.079 -1.002 -0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.028 3.129 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.570 2.652 1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.577 1.538 0.521 1.00 0.00 H new ATOM 302 N LYS A 20 -7.169 1.179 1.562 1.00 0.00 N ATOM 303 CA LYS A 20 -7.981 2.299 2.026 1.00 0.00 C ATOM 304 C LYS A 20 -7.287 3.038 3.164 1.00 0.00 C ATOM 305 O LYS A 20 -6.820 2.423 4.123 1.00 0.00 O ATOM 306 CB LYS A 20 -9.361 1.812 2.476 1.00 0.00 C ATOM 307 CG LYS A 20 -10.298 2.920 2.938 1.00 0.00 C ATOM 308 CD LYS A 20 -11.631 2.357 3.406 1.00 0.00 C ATOM 309 CE LYS A 20 -12.553 3.459 3.908 1.00 0.00 C ATOM 310 NZ LYS A 20 -13.873 2.926 4.342 1.00 0.00 N ATOM 0 H LYS A 20 -7.126 0.393 2.210 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.108 2.991 1.194 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.831 1.276 1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.234 1.098 3.289 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.832 3.479 3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.464 3.623 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.111 1.824 2.585 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.462 1.631 4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.079 3.977 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.701 4.196 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.470 3.709 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.338 2.454 3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.735 2.242 5.113 1.00 0.00 H new ATOM 324 N ASP A 21 -7.223 4.360 3.052 1.00 0.00 N ATOM 325 CA ASP A 21 -6.464 5.173 3.996 1.00 0.00 C ATOM 326 C ASP A 21 -7.216 5.315 5.316 1.00 0.00 C ATOM 327 O ASP A 21 -8.438 5.184 5.362 1.00 0.00 O ATOM 328 CB ASP A 21 -6.169 6.553 3.403 1.00 0.00 C ATOM 329 CG ASP A 21 -5.044 7.308 4.098 1.00 0.00 C ATOM 330 OD1 ASP A 21 -4.420 6.741 4.962 1.00 0.00 O ATOM 331 OD2 ASP A 21 -4.716 8.384 3.655 1.00 0.00 O ATOM 0 H ASP A 21 -7.688 4.892 2.316 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.518 4.669 4.191 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.915 6.436 2.350 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.076 7.156 3.447 1.00 0.00 H new ATOM 336 N GLU A 22 -6.475 5.588 6.386 1.00 0.00 N ATOM 337 CA GLU A 22 -7.071 6.088 7.620 1.00 0.00 C ATOM 338 C GLU A 22 -7.852 7.373 7.362 1.00 0.00 C ATOM 339 O GLU A 22 -8.680 7.782 8.177 1.00 0.00 O ATOM 340 CB GLU A 22 -5.992 6.328 8.678 1.00 0.00 C ATOM 341 CG GLU A 22 -5.017 7.447 8.340 1.00 0.00 C ATOM 342 CD GLU A 22 -3.910 7.531 9.354 1.00 0.00 C ATOM 343 OE1 GLU A 22 -4.202 7.715 10.511 1.00 0.00 O ATOM 344 OE2 GLU A 22 -2.781 7.301 8.990 1.00 0.00 O ATOM 0 H GLU A 22 -5.462 5.472 6.423 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.763 5.333 7.992 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.476 6.559 9.627 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.431 5.405 8.823 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.594 7.277 7.350 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.550 8.397 8.300 1.00 0.00 H new ATOM 351 N ASN A 23 -7.584 8.006 6.225 1.00 0.00 N ATOM 352 CA ASN A 23 -8.332 9.188 5.812 1.00 0.00 C ATOM 353 C ASN A 23 -9.535 8.798 4.958 1.00 0.00 C ATOM 354 O ASN A 23 -10.364 9.640 4.617 1.00 0.00 O ATOM 355 CB ASN A 23 -7.451 10.172 5.066 1.00 0.00 C ATOM 356 CG ASN A 23 -6.363 10.773 5.911 1.00 0.00 C ATOM 357 OD1 ASN A 23 -6.629 11.519 6.861 1.00 0.00 O ATOM 358 ND2 ASN A 23 -5.140 10.518 5.523 1.00 0.00 N ATOM 0 H ASN A 23 -6.854 7.720 5.573 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.691 9.679 6.716 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.998 9.666 4.213 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.073 10.973 4.668 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.351 10.942 6.011 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.975 9.895 4.733 1.00 0.00 H new ATOM 365 N GLY A 24 -9.621 7.517 4.616 1.00 0.00 N ATOM 366 CA GLY A 24 -10.768 7.021 3.877 1.00 0.00 C ATOM 367 C GLY A 24 -10.548 7.052 2.378 1.00 0.00 C ATOM 368 O GLY A 24 -11.425 6.658 1.607 1.00 0.00 O ATOM 0 H GLY A 24 -8.917 6.813 4.837 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.983 5.999 4.189 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.644 7.621 4.125 1.00 0.00 H new ATOM 372 N ASP A 25 -9.378 7.525 1.962 1.00 0.00 N ATOM 373 CA ASP A 25 -9.043 7.596 0.545 1.00 0.00 C ATOM 374 C ASP A 25 -8.497 6.261 0.048 1.00 0.00 C ATOM 375 O ASP A 25 -7.687 5.622 0.718 1.00 0.00 O ATOM 376 CB ASP A 25 -8.024 8.711 0.288 1.00 0.00 C ATOM 377 CG ASP A 25 -8.592 10.120 0.402 1.00 0.00 C ATOM 378 OD1 ASP A 25 -9.793 10.254 0.435 1.00 0.00 O ATOM 379 OD2 ASP A 25 -7.828 11.031 0.610 1.00 0.00 O ATOM 0 H ASP A 25 -8.646 7.865 2.586 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.956 7.822 -0.006 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.202 8.605 0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.605 8.581 -0.710 1.00 0.00 H new ATOM 384 N ASN A 26 -8.949 5.845 -1.130 1.00 0.00 N ATOM 385 CA ASN A 26 -8.512 4.581 -1.713 1.00 0.00 C ATOM 386 C ASN A 26 -7.417 4.810 -2.750 1.00 0.00 C ATOM 387 O ASN A 26 -7.555 5.650 -3.639 1.00 0.00 O ATOM 388 CB ASN A 26 -9.672 3.823 -2.330 1.00 0.00 C ATOM 389 CG ASN A 26 -10.734 3.429 -1.341 1.00 0.00 C ATOM 390 OD1 ASN A 26 -10.499 2.619 -0.437 1.00 0.00 O ATOM 391 ND2 ASN A 26 -11.921 3.937 -1.554 1.00 0.00 N ATOM 0 H ASN A 26 -9.617 6.364 -1.700 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.105 3.973 -0.905 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -10.124 4.439 -3.108 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.290 2.925 -2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.705 3.668 -0.960 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -12.062 4.602 -2.314 1.00 0.00 H new ATOM 398 N ARG A 27 -6.329 4.055 -2.630 1.00 0.00 N ATOM 399 CA ARG A 27 -5.203 4.186 -3.547 1.00 0.00 C ATOM 400 C ARG A 27 -4.501 2.846 -3.740 1.00 0.00 C ATOM 401 O ARG A 27 -4.685 1.917 -2.952 1.00 0.00 O ATOM 402 CB ARG A 27 -4.230 5.271 -3.112 1.00 0.00 C ATOM 403 CG ARG A 27 -3.507 4.994 -1.803 1.00 0.00 C ATOM 404 CD ARG A 27 -2.573 6.069 -1.380 1.00 0.00 C ATOM 405 NE ARG A 27 -3.222 7.244 -0.819 1.00 0.00 N ATOM 406 CZ ARG A 27 -3.667 7.340 0.448 1.00 0.00 C ATOM 407 NH1 ARG A 27 -3.575 6.324 1.278 1.00 0.00 N ATOM 408 NH2 ARG A 27 -4.226 8.475 0.829 1.00 0.00 N ATOM 0 H ARG A 27 -6.204 3.347 -1.907 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.604 4.498 -4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.488 5.410 -3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.774 6.211 -3.018 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.248 4.843 -1.018 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.950 4.062 -1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.882 5.663 -0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.977 6.374 -2.240 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.349 8.052 -1.429 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.161 5.446 0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.917 6.414 2.235 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.311 9.248 0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.573 8.578 1.783 1.00 0.00 H new ATOM 422 N TYR A 28 -3.695 2.751 -4.791 1.00 0.00 N ATOM 423 CA TYR A 28 -3.056 1.492 -5.154 1.00 0.00 C ATOM 424 C TYR A 28 -1.570 1.517 -4.811 1.00 0.00 C ATOM 425 O TYR A 28 -0.962 2.584 -4.711 1.00 0.00 O ATOM 426 CB TYR A 28 -3.248 1.204 -6.645 1.00 0.00 C ATOM 427 CG TYR A 28 -2.632 2.243 -7.555 1.00 0.00 C ATOM 428 CD1 TYR A 28 -1.316 2.131 -7.978 1.00 0.00 C ATOM 429 CD2 TYR A 28 -3.371 3.334 -7.990 1.00 0.00 C ATOM 430 CE1 TYR A 28 -0.748 3.077 -8.809 1.00 0.00 C ATOM 431 CE2 TYR A 28 -2.814 4.287 -8.822 1.00 0.00 C ATOM 432 CZ TYR A 28 -1.502 4.155 -9.229 1.00 0.00 C ATOM 433 OH TYR A 28 -0.943 5.100 -10.058 1.00 0.00 O ATOM 0 H TYR A 28 -3.468 3.532 -5.407 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.528 0.696 -4.578 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.815 0.231 -6.876 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.315 1.136 -6.857 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.724 1.289 -7.652 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -4.398 3.440 -7.673 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.279 2.974 -9.128 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.402 5.130 -9.152 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.607 5.791 -10.261 1.00 0.00 H new ATOM 443 N PHE A 29 -0.990 0.334 -4.634 1.00 0.00 N ATOM 444 CA PHE A 29 0.453 0.207 -4.466 1.00 0.00 C ATOM 445 C PHE A 29 0.983 -1.006 -5.222 1.00 0.00 C ATOM 446 O PHE A 29 0.224 -1.904 -5.590 1.00 0.00 O ATOM 447 CB PHE A 29 0.814 0.106 -2.983 1.00 0.00 C ATOM 448 CG PHE A 29 0.487 -1.226 -2.369 1.00 0.00 C ATOM 449 CD1 PHE A 29 -0.760 -1.461 -1.810 1.00 0.00 C ATOM 450 CD2 PHE A 29 1.425 -2.247 -2.352 1.00 0.00 C ATOM 451 CE1 PHE A 29 -1.062 -2.685 -1.245 1.00 0.00 C ATOM 452 CE2 PHE A 29 1.125 -3.473 -1.788 1.00 0.00 C ATOM 453 CZ PHE A 29 -0.119 -3.691 -1.234 1.00 0.00 C ATOM 0 H PHE A 29 -1.497 -0.550 -4.603 1.00 0.00 H new ATOM 0 HA PHE A 29 0.921 1.100 -4.879 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.880 0.298 -2.864 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.286 0.887 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.504 -0.678 -1.816 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.401 -2.083 -2.784 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.037 -2.854 -0.812 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.865 -4.260 -1.781 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.354 -4.648 -0.792 1.00 0.00 H new ATOM 463 N HIS A 30 2.293 -1.028 -5.451 1.00 0.00 N ATOM 464 CA HIS A 30 2.921 -2.115 -6.193 1.00 0.00 C ATOM 465 C HIS A 30 3.960 -2.830 -5.335 1.00 0.00 C ATOM 466 O HIS A 30 4.607 -2.217 -4.486 1.00 0.00 O ATOM 467 CB HIS A 30 3.571 -1.592 -7.478 1.00 0.00 C ATOM 468 CG HIS A 30 2.599 -0.979 -8.438 1.00 0.00 C ATOM 469 ND1 HIS A 30 1.863 -1.728 -9.332 1.00 0.00 N ATOM 470 CD2 HIS A 30 2.242 0.311 -8.643 1.00 0.00 C ATOM 471 CE1 HIS A 30 1.095 -0.924 -10.046 1.00 0.00 C ATOM 472 NE2 HIS A 30 1.306 0.317 -9.649 1.00 0.00 N ATOM 0 H HIS A 30 2.939 -0.306 -5.133 1.00 0.00 H new ATOM 0 HA HIS A 30 2.142 -2.829 -6.461 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.327 -0.851 -7.217 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.088 -2.414 -7.973 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.622 1.173 -8.115 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.410 -1.230 -10.823 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.848 1.146 -10.028 1.00 0.00 H new ATOM 479 N VAL A 31 4.113 -4.131 -5.560 1.00 0.00 N ATOM 480 CA VAL A 31 5.060 -4.933 -4.795 1.00 0.00 C ATOM 481 C VAL A 31 6.476 -4.383 -4.923 1.00 0.00 C ATOM 482 O VAL A 31 7.318 -4.601 -4.052 1.00 0.00 O ATOM 483 CB VAL A 31 5.048 -6.406 -5.246 1.00 0.00 C ATOM 484 CG1 VAL A 31 5.684 -6.547 -6.621 1.00 0.00 C ATOM 485 CG2 VAL A 31 5.774 -7.279 -4.234 1.00 0.00 C ATOM 0 H VAL A 31 3.593 -4.652 -6.266 1.00 0.00 H new ATOM 0 HA VAL A 31 4.746 -4.881 -3.753 1.00 0.00 H new ATOM 0 HB VAL A 31 4.012 -6.738 -5.308 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.667 -7.594 -6.924 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.126 -5.951 -7.343 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.716 -6.197 -6.582 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.756 -8.316 -4.569 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.808 -6.946 -4.141 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.280 -7.202 -3.266 1.00 0.00 H new ATOM 495 N ILE A 32 6.731 -3.668 -6.015 1.00 0.00 N ATOM 496 CA ILE A 32 8.041 -3.076 -6.250 1.00 0.00 C ATOM 497 C ILE A 32 8.285 -1.894 -5.317 1.00 0.00 C ATOM 498 O ILE A 32 9.426 -1.481 -5.107 1.00 0.00 O ATOM 499 CB ILE A 32 8.196 -2.609 -7.709 1.00 0.00 C ATOM 500 CG1 ILE A 32 7.187 -1.503 -8.025 1.00 0.00 C ATOM 501 CG2 ILE A 32 8.023 -3.781 -8.663 1.00 0.00 C ATOM 502 CD1 ILE A 32 7.389 -0.861 -9.380 1.00 0.00 C ATOM 0 H ILE A 32 6.047 -3.486 -6.750 1.00 0.00 H new ATOM 0 HA ILE A 32 8.779 -3.852 -6.048 1.00 0.00 H new ATOM 0 HB ILE A 32 9.200 -2.206 -7.840 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.180 -1.918 -7.976 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.252 -0.734 -7.256 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.136 -3.434 -9.690 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.779 -4.537 -8.451 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.031 -4.213 -8.533 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.636 -0.087 -9.532 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.383 -0.415 -9.427 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.294 -1.618 -10.159 1.00 0.00 H new ATOM 514 N LYS A 33 7.207 -1.355 -4.758 1.00 0.00 N ATOM 515 CA LYS A 33 7.303 -0.222 -3.846 1.00 0.00 C ATOM 516 C LYS A 33 7.276 -0.689 -2.394 1.00 0.00 C ATOM 517 O LYS A 33 7.083 0.111 -1.478 1.00 0.00 O ATOM 518 CB LYS A 33 6.168 0.771 -4.102 1.00 0.00 C ATOM 519 CG LYS A 33 6.107 1.302 -5.529 1.00 0.00 C ATOM 520 CD LYS A 33 5.095 2.430 -5.657 1.00 0.00 C ATOM 521 CE LYS A 33 4.962 2.895 -7.099 1.00 0.00 C ATOM 522 NZ LYS A 33 4.108 4.108 -7.217 1.00 0.00 N ATOM 0 H LYS A 33 6.256 -1.685 -4.921 1.00 0.00 H new ATOM 0 HA LYS A 33 8.254 0.278 -4.029 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.219 0.289 -3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.277 1.613 -3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.092 1.659 -5.829 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.841 0.493 -6.209 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.125 2.094 -5.291 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.400 3.268 -5.030 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.951 3.107 -7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.537 2.092 -7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.960 4.332 -8.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.189 3.931 -6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.577 4.910 -6.749 1.00 0.00 H new ATOM 536 N VAL A 34 7.473 -1.988 -2.192 1.00 0.00 N ATOM 537 CA VAL A 34 7.461 -2.562 -0.851 1.00 0.00 C ATOM 538 C VAL A 34 8.878 -2.818 -0.350 1.00 0.00 C ATOM 539 O VAL A 34 9.678 -3.466 -1.026 1.00 0.00 O ATOM 540 CB VAL A 34 6.665 -3.880 -0.808 1.00 0.00 C ATOM 541 CG1 VAL A 34 6.651 -4.448 0.604 1.00 0.00 C ATOM 542 CG2 VAL A 34 5.245 -3.662 -1.308 1.00 0.00 C ATOM 0 H VAL A 34 7.643 -2.662 -2.938 1.00 0.00 H new ATOM 0 HA VAL A 34 6.975 -1.834 -0.201 1.00 0.00 H new ATOM 0 HB VAL A 34 7.155 -4.599 -1.464 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.084 -5.379 0.616 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.673 -4.641 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.185 -3.731 1.280 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.697 -4.604 -1.271 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.746 -2.927 -0.677 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.273 -3.299 -2.335 1.00 0.00 H new ATOM 552 N ALA A 35 9.182 -2.306 0.837 1.00 0.00 N ATOM 553 CA ALA A 35 10.527 -2.401 1.389 1.00 0.00 C ATOM 554 C ALA A 35 10.877 -3.843 1.739 1.00 0.00 C ATOM 555 O ALA A 35 11.989 -4.303 1.481 1.00 0.00 O ATOM 556 CB ALA A 35 10.660 -1.511 2.616 1.00 0.00 C ATOM 0 H ALA A 35 8.514 -1.820 1.436 1.00 0.00 H new ATOM 0 HA ALA A 35 11.229 -2.059 0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.670 -1.593 3.017 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.463 -0.476 2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.942 -1.826 3.374 1.00 0.00 H new ATOM 562 N ASN A 36 9.920 -4.552 2.330 1.00 0.00 N ATOM 563 CA ASN A 36 10.107 -5.959 2.663 1.00 0.00 C ATOM 564 C ASN A 36 8.951 -6.803 2.134 1.00 0.00 C ATOM 565 O ASN A 36 8.008 -7.132 2.852 1.00 0.00 O ATOM 566 CB ASN A 36 10.265 -6.160 4.159 1.00 0.00 C ATOM 567 CG ASN A 36 11.503 -5.526 4.729 1.00 0.00 C ATOM 568 OD1 ASN A 36 12.620 -6.024 4.547 1.00 0.00 O ATOM 569 ND2 ASN A 36 11.303 -4.475 5.484 1.00 0.00 N ATOM 0 H ASN A 36 9.008 -4.175 2.588 1.00 0.00 H new ATOM 0 HA ASN A 36 11.027 -6.288 2.180 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.392 -5.749 4.666 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.284 -7.229 4.373 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.090 -4.028 5.955 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.360 -4.103 5.601 1.00 0.00 H new ATOM 576 N PRO A 37 9.025 -7.161 0.843 1.00 0.00 N ATOM 577 CA PRO A 37 7.987 -7.960 0.183 1.00 0.00 C ATOM 578 C PRO A 37 7.958 -9.400 0.683 1.00 0.00 C ATOM 579 O PRO A 37 6.987 -10.125 0.459 1.00 0.00 O ATOM 580 CB PRO A 37 8.351 -7.881 -1.303 1.00 0.00 C ATOM 581 CG PRO A 37 9.820 -7.629 -1.313 1.00 0.00 C ATOM 582 CD PRO A 37 10.082 -6.753 -0.117 1.00 0.00 C ATOM 0 HA PRO A 37 6.985 -7.583 0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.103 -8.807 -1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.807 -7.080 -1.803 1.00 0.00 H new ATOM 0 HG2 PRO A 37 10.379 -8.562 -1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 37 10.128 -7.137 -2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 37 11.080 -6.916 0.290 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.010 -5.695 -0.370 1.00 0.00 H new ATOM 590 N ASP A 38 9.025 -9.808 1.359 1.00 0.00 N ATOM 591 CA ASP A 38 9.032 -11.071 2.087 1.00 0.00 C ATOM 592 C ASP A 38 8.219 -10.962 3.374 1.00 0.00 C ATOM 593 O ASP A 38 7.553 -11.916 3.782 1.00 0.00 O ATOM 594 CB ASP A 38 10.466 -11.502 2.404 1.00 0.00 C ATOM 595 CG ASP A 38 11.255 -11.998 1.198 1.00 0.00 C ATOM 596 OD1 ASP A 38 10.652 -12.252 0.183 1.00 0.00 O ATOM 597 OD2 ASP A 38 12.461 -11.968 1.250 1.00 0.00 O ATOM 0 H ASP A 38 9.897 -9.282 1.418 1.00 0.00 H new ATOM 0 HA ASP A 38 8.571 -11.828 1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.996 -10.659 2.848 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.438 -12.292 3.154 1.00 0.00 H new ATOM 602 N LEU A 39 8.279 -9.797 4.008 1.00 0.00 N ATOM 603 CA LEU A 39 7.626 -9.594 5.296 1.00 0.00 C ATOM 604 C LEU A 39 6.298 -8.865 5.125 1.00 0.00 C ATOM 605 O LEU A 39 5.584 -8.617 6.098 1.00 0.00 O ATOM 606 CB LEU A 39 8.549 -8.812 6.241 1.00 0.00 C ATOM 607 CG LEU A 39 9.886 -9.492 6.559 1.00 0.00 C ATOM 608 CD1 LEU A 39 10.740 -8.583 7.432 1.00 0.00 C ATOM 609 CD2 LEU A 39 9.628 -10.821 7.254 1.00 0.00 C ATOM 0 H LEU A 39 8.773 -8.979 3.652 1.00 0.00 H new ATOM 0 HA LEU A 39 7.421 -10.571 5.733 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.752 -7.836 5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.018 -8.634 7.176 1.00 0.00 H new ATOM 0 HG LEU A 39 10.427 -9.680 5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.687 -9.075 7.652 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.931 -7.648 6.906 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.214 -8.375 8.364 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.579 -11.304 7.480 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.080 -10.647 8.180 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.040 -11.465 6.600 1.00 0.00 H new ATOM 621 N ILE A 40 5.970 -8.527 3.884 1.00 0.00 N ATOM 622 CA ILE A 40 4.688 -7.904 3.574 1.00 0.00 C ATOM 623 C ILE A 40 3.533 -8.694 4.177 1.00 0.00 C ATOM 624 O ILE A 40 3.500 -9.924 4.101 1.00 0.00 O ATOM 625 CB ILE A 40 4.474 -7.774 2.055 1.00 0.00 C ATOM 626 CG1 ILE A 40 3.291 -6.848 1.760 1.00 0.00 C ATOM 627 CG2 ILE A 40 4.251 -9.143 1.432 1.00 0.00 C ATOM 628 CD1 ILE A 40 3.147 -6.491 0.299 1.00 0.00 C ATOM 0 H ILE A 40 6.574 -8.674 3.075 1.00 0.00 H new ATOM 0 HA ILE A 40 4.709 -6.906 4.012 1.00 0.00 H new ATOM 0 HB ILE A 40 5.370 -7.338 1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.373 -7.327 2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.405 -5.932 2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.101 -9.034 0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.122 -9.772 1.615 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.370 -9.606 1.876 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.288 -5.833 0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.049 -5.983 -0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.000 -7.400 -0.285 1.00 0.00 H new ATOM 640 N LYS A 41 2.583 -7.983 4.773 1.00 0.00 N ATOM 641 CA LYS A 41 1.409 -8.613 5.363 1.00 0.00 C ATOM 642 C LYS A 41 0.127 -7.961 4.857 1.00 0.00 C ATOM 643 O LYS A 41 0.148 -6.839 4.352 1.00 0.00 O ATOM 644 CB LYS A 41 1.470 -8.540 6.890 1.00 0.00 C ATOM 645 CG LYS A 41 2.666 -9.255 7.506 1.00 0.00 C ATOM 646 CD LYS A 41 2.533 -10.765 7.380 1.00 0.00 C ATOM 647 CE LYS A 41 3.676 -11.483 8.083 1.00 0.00 C ATOM 648 NZ LYS A 41 3.566 -12.962 7.958 1.00 0.00 N ATOM 0 H LYS A 41 2.604 -6.967 4.860 1.00 0.00 H new ATOM 0 HA LYS A 41 1.404 -9.660 5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.493 -7.493 7.191 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.555 -8.969 7.299 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.582 -8.926 7.014 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.753 -8.982 8.558 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.583 -11.085 7.807 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.519 -11.044 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.625 -11.153 7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.683 -11.208 9.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.364 -13.412 8.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.672 -13.281 8.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.585 -13.228 6.953 1.00 0.00 H new ATOM 662 N LYS A 42 -0.988 -8.670 4.995 1.00 0.00 N ATOM 663 CA LYS A 42 -2.301 -8.097 4.721 1.00 0.00 C ATOM 664 C LYS A 42 -2.618 -6.975 5.705 1.00 0.00 C ATOM 665 O LYS A 42 -1.790 -6.616 6.543 1.00 0.00 O ATOM 666 CB LYS A 42 -3.382 -9.176 4.784 1.00 0.00 C ATOM 667 CG LYS A 42 -3.283 -10.230 3.689 1.00 0.00 C ATOM 668 CD LYS A 42 -4.415 -11.241 3.789 1.00 0.00 C ATOM 669 CE LYS A 42 -4.319 -12.292 2.693 1.00 0.00 C ATOM 670 NZ LYS A 42 -5.428 -13.281 2.771 1.00 0.00 N ATOM 0 H LYS A 42 -1.009 -9.644 5.296 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.284 -7.679 3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.328 -9.671 5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -4.360 -8.698 4.724 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.310 -9.746 2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.325 -10.745 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.386 -11.727 4.764 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.373 -10.725 3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.337 -11.803 1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.364 -12.811 2.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.325 -13.979 2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.396 -13.767 3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.339 -12.790 2.671 1.00 0.00 H new ATOM 684 N ASP A 43 -3.823 -6.424 5.599 1.00 0.00 N ATOM 685 CA ASP A 43 -4.239 -5.324 6.460 1.00 0.00 C ATOM 686 C ASP A 43 -3.992 -5.659 7.928 1.00 0.00 C ATOM 687 O ASP A 43 -4.059 -4.786 8.793 1.00 0.00 O ATOM 688 CB ASP A 43 -5.716 -4.994 6.234 1.00 0.00 C ATOM 689 CG ASP A 43 -6.672 -6.135 6.558 1.00 0.00 C ATOM 690 OD1 ASP A 43 -6.208 -7.183 6.939 1.00 0.00 O ATOM 691 OD2 ASP A 43 -7.857 -5.904 6.574 1.00 0.00 O ATOM 0 H ASP A 43 -4.528 -6.722 4.925 1.00 0.00 H new ATOM 0 HA ASP A 43 -3.642 -4.449 6.202 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.980 -4.130 6.844 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.856 -4.704 5.193 1.00 0.00 H new ATOM 696 N ALA A 44 -3.709 -6.929 8.200 1.00 0.00 N ATOM 697 CA ALA A 44 -3.338 -7.357 9.542 1.00 0.00 C ATOM 698 C ALA A 44 -2.179 -6.527 10.084 1.00 0.00 C ATOM 699 O ALA A 44 -2.017 -6.385 11.296 1.00 0.00 O ATOM 700 CB ALA A 44 -2.976 -8.835 9.544 1.00 0.00 C ATOM 0 H ALA A 44 -3.730 -7.679 7.509 1.00 0.00 H new ATOM 0 HA ALA A 44 -4.197 -7.203 10.195 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.701 -9.141 10.553 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.832 -9.420 9.208 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -2.135 -9.005 8.872 1.00 0.00 H new ATOM 706 N ALA A 45 -1.374 -5.980 9.178 1.00 0.00 N ATOM 707 CA ALA A 45 -0.445 -4.912 9.526 1.00 0.00 C ATOM 708 C ALA A 45 0.118 -4.247 8.275 1.00 0.00 C ATOM 709 O ALA A 45 0.810 -4.883 7.479 1.00 0.00 O ATOM 710 CB ALA A 45 0.682 -5.455 10.392 1.00 0.00 C ATOM 0 H ALA A 45 -1.347 -6.259 8.197 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.991 -4.157 10.092 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.368 -4.647 10.645 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.267 -5.878 11.307 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.219 -6.230 9.846 1.00 0.00 H new ATOM 716 N VAL A 46 -0.183 -2.963 8.107 1.00 0.00 N ATOM 717 CA VAL A 46 0.398 -2.178 7.025 1.00 0.00 C ATOM 718 C VAL A 46 0.739 -0.766 7.492 1.00 0.00 C ATOM 719 O VAL A 46 -0.049 -0.120 8.181 1.00 0.00 O ATOM 720 CB VAL A 46 -0.551 -2.092 5.814 1.00 0.00 C ATOM 721 CG1 VAL A 46 0.075 -1.263 4.703 1.00 0.00 C ATOM 722 CG2 VAL A 46 -0.895 -3.485 5.308 1.00 0.00 C ATOM 0 H VAL A 46 -0.826 -2.445 8.706 1.00 0.00 H new ATOM 0 HA VAL A 46 1.312 -2.689 6.722 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.471 -1.602 6.132 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.610 -1.213 3.856 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.274 -0.256 5.069 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.010 -1.725 4.387 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.566 -3.406 4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.018 -3.998 5.007 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.384 -4.050 6.102 1.00 0.00 H new ATOM 732 N THR A 47 1.922 -0.294 7.112 1.00 0.00 N ATOM 733 CA THR A 47 2.196 1.138 7.074 1.00 0.00 C ATOM 734 C THR A 47 2.917 1.525 5.787 1.00 0.00 C ATOM 735 O THR A 47 3.742 0.770 5.273 1.00 0.00 O ATOM 736 CB THR A 47 3.044 1.584 8.280 1.00 0.00 C ATOM 737 OG1 THR A 47 2.319 1.341 9.492 1.00 0.00 O ATOM 738 CG2 THR A 47 3.378 3.064 8.179 1.00 0.00 C ATOM 0 H THR A 47 2.705 -0.881 6.826 1.00 0.00 H new ATOM 0 HA THR A 47 1.232 1.644 7.114 1.00 0.00 H new ATOM 0 HB THR A 47 3.973 1.013 8.284 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.695 2.079 9.654 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.977 3.361 9.039 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.941 3.248 7.264 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.456 3.645 8.161 1.00 0.00 H new ATOM 746 N PHE A 48 2.600 2.707 5.271 1.00 0.00 N ATOM 747 CA PHE A 48 3.044 3.105 3.939 1.00 0.00 C ATOM 748 C PHE A 48 3.264 4.613 3.866 1.00 0.00 C ATOM 749 O PHE A 48 2.869 5.352 4.768 1.00 0.00 O ATOM 750 CB PHE A 48 2.029 2.667 2.882 1.00 0.00 C ATOM 751 CG PHE A 48 0.682 3.312 3.031 1.00 0.00 C ATOM 752 CD1 PHE A 48 -0.292 2.743 3.838 1.00 0.00 C ATOM 753 CD2 PHE A 48 0.384 4.493 2.366 1.00 0.00 C ATOM 754 CE1 PHE A 48 -1.532 3.335 3.976 1.00 0.00 C ATOM 755 CE2 PHE A 48 -0.856 5.088 2.503 1.00 0.00 C ATOM 756 CZ PHE A 48 -1.814 4.509 3.308 1.00 0.00 C ATOM 0 H PHE A 48 2.037 3.407 5.754 1.00 0.00 H new ATOM 0 HA PHE A 48 3.994 2.610 3.739 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.425 2.899 1.893 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.911 1.585 2.932 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.078 1.825 4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.130 4.953 1.734 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.281 2.879 4.607 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.075 6.007 1.979 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.783 4.973 3.416 1.00 0.00 H new ATOM 766 N GLU A 49 3.897 5.061 2.786 1.00 0.00 N ATOM 767 CA GLU A 49 4.024 6.488 2.515 1.00 0.00 C ATOM 768 C GLU A 49 3.224 6.878 1.274 1.00 0.00 C ATOM 769 O GLU A 49 3.272 6.214 0.239 1.00 0.00 O ATOM 770 CB GLU A 49 5.494 6.873 2.338 1.00 0.00 C ATOM 771 CG GLU A 49 6.353 6.663 3.577 1.00 0.00 C ATOM 772 CD GLU A 49 7.731 7.234 3.391 1.00 0.00 C ATOM 773 OE1 GLU A 49 7.990 7.781 2.345 1.00 0.00 O ATOM 774 OE2 GLU A 49 8.489 7.224 4.331 1.00 0.00 O ATOM 0 H GLU A 49 4.329 4.458 2.086 1.00 0.00 H new ATOM 0 HA GLU A 49 3.621 7.031 3.370 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.913 6.291 1.517 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.550 7.922 2.046 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.876 7.133 4.437 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.425 5.598 3.795 1.00 0.00 H new ATOM 781 N PRO A 50 2.468 7.981 1.382 1.00 0.00 N ATOM 782 CA PRO A 50 1.559 8.424 0.321 1.00 0.00 C ATOM 783 C PRO A 50 2.293 9.127 -0.816 1.00 0.00 C ATOM 784 O PRO A 50 3.317 9.776 -0.601 1.00 0.00 O ATOM 785 CB PRO A 50 0.587 9.367 1.037 1.00 0.00 C ATOM 786 CG PRO A 50 1.377 9.922 2.172 1.00 0.00 C ATOM 787 CD PRO A 50 2.275 8.800 2.620 1.00 0.00 C ATOM 0 HA PRO A 50 1.054 7.587 -0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.238 10.157 0.372 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.296 8.834 1.390 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.958 10.789 1.859 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.725 10.250 2.981 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.224 9.176 3.003 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.818 8.216 3.419 1.00 0.00 H new ATOM 795 N THR A 51 1.763 8.993 -2.029 1.00 0.00 N ATOM 796 CA THR A 51 2.313 9.692 -3.183 1.00 0.00 C ATOM 797 C THR A 51 1.254 9.886 -4.263 1.00 0.00 C ATOM 798 O THR A 51 0.215 9.225 -4.255 1.00 0.00 O ATOM 799 CB THR A 51 3.512 8.935 -3.783 1.00 0.00 C ATOM 800 OG1 THR A 51 4.108 9.724 -4.821 1.00 0.00 O ATOM 801 CG2 THR A 51 3.066 7.599 -4.359 1.00 0.00 C ATOM 0 H THR A 51 0.954 8.407 -2.236 1.00 0.00 H new ATOM 0 HA THR A 51 2.651 10.666 -2.830 1.00 0.00 H new ATOM 0 HB THR A 51 4.240 8.753 -2.992 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.872 9.242 -5.201 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.927 7.078 -4.779 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.624 6.992 -3.569 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.327 7.769 -5.142 1.00 0.00 H new ATOM 809 N THR A 52 1.524 10.797 -5.194 1.00 0.00 N ATOM 810 CA THR A 52 0.539 11.179 -6.197 1.00 0.00 C ATOM 811 C THR A 52 1.148 11.169 -7.596 1.00 0.00 C ATOM 812 O THR A 52 2.204 11.755 -7.827 1.00 0.00 O ATOM 813 CB THR A 52 -0.047 12.574 -5.911 1.00 0.00 C ATOM 814 OG1 THR A 52 -0.653 12.583 -4.613 1.00 0.00 O ATOM 815 CG2 THR A 52 -1.089 12.938 -6.957 1.00 0.00 C ATOM 0 H THR A 52 2.417 11.283 -5.273 1.00 0.00 H new ATOM 0 HA THR A 52 -0.264 10.443 -6.148 1.00 0.00 H new ATOM 0 HB THR A 52 0.760 13.306 -5.947 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.024 13.472 -4.431 1.00 0.00 H new ATOM 0 HG21 THR A 52 -1.493 13.927 -6.740 1.00 0.00 H new ATOM 0 HG22 THR A 52 -0.627 12.944 -7.944 1.00 0.00 H new ATOM 0 HG23 THR A 52 -1.895 12.205 -6.938 1.00 0.00 H new ATOM 823 N ASN A 53 0.473 10.499 -8.525 1.00 0.00 N ATOM 824 CA ASN A 53 0.929 10.444 -9.908 1.00 0.00 C ATOM 825 C ASN A 53 -0.254 10.484 -10.873 1.00 0.00 C ATOM 826 O ASN A 53 -0.926 9.477 -11.088 1.00 0.00 O ATOM 827 CB ASN A 53 1.778 9.213 -10.166 1.00 0.00 C ATOM 828 CG ASN A 53 2.444 9.208 -11.514 1.00 0.00 C ATOM 829 OD1 ASN A 53 2.064 9.960 -12.420 1.00 0.00 O ATOM 830 ND2 ASN A 53 3.382 8.310 -11.677 1.00 0.00 N ATOM 0 H ASN A 53 -0.391 9.987 -8.345 1.00 0.00 H new ATOM 0 HA ASN A 53 1.550 11.323 -10.081 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.543 9.142 -9.393 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.151 8.326 -10.077 1.00 0.00 H new ATOM 0 HD21 ASN A 53 3.836 8.206 -12.584 1.00 0.00 H new ATOM 0 HD22 ASN A 53 3.659 7.714 -10.897 1.00 0.00 H new ATOM 837 N ASN A 54 -0.500 11.656 -11.450 1.00 0.00 N ATOM 838 CA ASN A 54 -1.699 11.877 -12.249 1.00 0.00 C ATOM 839 C ASN A 54 -2.927 12.024 -11.358 1.00 0.00 C ATOM 840 O ASN A 54 -2.822 12.418 -10.195 1.00 0.00 O ATOM 841 CB ASN A 54 -1.910 10.762 -13.258 1.00 0.00 C ATOM 842 CG ASN A 54 -0.739 10.548 -14.176 1.00 0.00 C ATOM 843 OD1 ASN A 54 -0.303 11.463 -14.884 1.00 0.00 O ATOM 844 ND2 ASN A 54 -0.279 9.324 -14.229 1.00 0.00 N ATOM 0 H ASN A 54 0.115 12.467 -11.379 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.555 12.806 -12.800 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -2.116 9.835 -12.724 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -2.793 10.988 -13.856 1.00 0.00 H new ATOM 0 HD21 ASN A 54 0.474 9.090 -14.876 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.673 8.604 -13.623 1.00 0.00 H new ATOM 851 N LYS A 55 -4.094 11.703 -11.908 1.00 0.00 N ATOM 852 CA LYS A 55 -5.342 11.783 -11.159 1.00 0.00 C ATOM 853 C LYS A 55 -5.547 10.533 -10.310 1.00 0.00 C ATOM 854 O LYS A 55 -6.616 10.325 -9.739 1.00 0.00 O ATOM 855 CB LYS A 55 -6.525 11.977 -12.109 1.00 0.00 C ATOM 856 CG LYS A 55 -6.507 13.293 -12.877 1.00 0.00 C ATOM 857 CD LYS A 55 -7.737 13.434 -13.761 1.00 0.00 C ATOM 858 CE LYS A 55 -7.687 14.717 -14.578 1.00 0.00 C ATOM 859 NZ LYS A 55 -8.925 14.916 -15.379 1.00 0.00 N ATOM 0 H LYS A 55 -4.201 11.385 -12.871 1.00 0.00 H new ATOM 0 HA LYS A 55 -5.282 12.644 -10.493 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.540 11.154 -12.823 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.450 11.918 -11.535 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.464 14.126 -12.175 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.608 13.346 -13.490 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.806 12.577 -14.430 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.634 13.429 -13.142 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.547 15.567 -13.910 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.825 14.689 -15.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.850 15.801 -15.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -9.046 14.118 -16.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -9.746 14.968 -14.742 1.00 0.00 H new ATOM 873 N GLY A 56 -4.512 9.701 -10.231 1.00 0.00 N ATOM 874 CA GLY A 56 -4.582 8.506 -9.409 1.00 0.00 C ATOM 875 C GLY A 56 -3.609 8.544 -8.246 1.00 0.00 C ATOM 876 O GLY A 56 -2.425 8.834 -8.427 1.00 0.00 O ATOM 0 H GLY A 56 -3.627 9.833 -10.721 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.596 8.391 -9.027 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.373 7.632 -10.026 1.00 0.00 H new ATOM 880 N LEU A 57 -4.107 8.251 -7.050 1.00 0.00 N ATOM 881 CA LEU A 57 -3.261 8.190 -5.864 1.00 0.00 C ATOM 882 C LEU A 57 -2.527 6.855 -5.786 1.00 0.00 C ATOM 883 O LEU A 57 -3.064 5.818 -6.174 1.00 0.00 O ATOM 884 CB LEU A 57 -4.100 8.414 -4.600 1.00 0.00 C ATOM 885 CG LEU A 57 -4.771 9.789 -4.496 1.00 0.00 C ATOM 886 CD1 LEU A 57 -5.635 9.857 -3.244 1.00 0.00 C ATOM 887 CD2 LEU A 57 -3.706 10.875 -4.476 1.00 0.00 C ATOM 0 H LEU A 57 -5.092 8.052 -6.876 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.516 8.982 -5.935 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.873 7.646 -4.555 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.460 8.273 -3.729 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.414 9.945 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.107 10.838 -3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -6.405 9.087 -3.291 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.013 9.696 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.184 11.852 -4.402 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.050 10.726 -3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.120 10.826 -5.394 1.00 0.00 H new ATOM 899 N SER A 58 -1.298 6.890 -5.281 1.00 0.00 N ATOM 900 CA SER A 58 -0.502 5.678 -5.125 1.00 0.00 C ATOM 901 C SER A 58 0.190 5.655 -3.765 1.00 0.00 C ATOM 902 O SER A 58 0.249 6.667 -3.069 1.00 0.00 O ATOM 903 CB SER A 58 0.519 5.573 -6.240 1.00 0.00 C ATOM 904 OG SER A 58 1.284 4.404 -6.146 1.00 0.00 O ATOM 0 H SER A 58 -0.832 7.744 -4.973 1.00 0.00 H new ATOM 0 HA SER A 58 -1.171 4.819 -5.181 1.00 0.00 H new ATOM 0 HB2 SER A 58 0.008 5.594 -7.202 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.178 6.440 -6.210 1.00 0.00 H new ATOM 0 HG SER A 58 0.965 3.751 -6.803 1.00 0.00 H new ATOM 910 N ALA A 59 0.711 4.489 -3.394 1.00 0.00 N ATOM 911 CA ALA A 59 1.444 4.345 -2.142 1.00 0.00 C ATOM 912 C ALA A 59 2.778 3.640 -2.365 1.00 0.00 C ATOM 913 O ALA A 59 2.894 2.769 -3.226 1.00 0.00 O ATOM 914 CB ALA A 59 0.605 3.584 -1.127 1.00 0.00 C ATOM 0 H ALA A 59 0.639 3.632 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 59 1.651 5.342 -1.752 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.163 3.483 -0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.320 4.129 -0.938 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.370 2.594 -1.518 1.00 0.00 H new ATOM 920 N TYR A 60 3.780 4.024 -1.583 1.00 0.00 N ATOM 921 CA TYR A 60 5.124 3.479 -1.743 1.00 0.00 C ATOM 922 C TYR A 60 5.814 3.327 -0.390 1.00 0.00 C ATOM 923 O TYR A 60 5.282 3.739 0.640 1.00 0.00 O ATOM 924 CB TYR A 60 5.960 4.373 -2.662 1.00 0.00 C ATOM 925 CG TYR A 60 6.431 5.654 -2.010 1.00 0.00 C ATOM 926 CD1 TYR A 60 5.564 6.721 -1.833 1.00 0.00 C ATOM 927 CD2 TYR A 60 7.742 5.793 -1.577 1.00 0.00 C ATOM 928 CE1 TYR A 60 5.989 7.894 -1.238 1.00 0.00 C ATOM 929 CE2 TYR A 60 8.178 6.960 -0.980 1.00 0.00 C ATOM 930 CZ TYR A 60 7.297 8.010 -0.812 1.00 0.00 C ATOM 931 OH TYR A 60 7.725 9.175 -0.220 1.00 0.00 O ATOM 0 H TYR A 60 3.688 4.709 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 60 5.035 2.492 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 60 6.829 3.812 -3.006 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.371 4.622 -3.545 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.540 6.634 -2.165 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.434 4.974 -1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 60 5.301 8.716 -1.107 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.201 7.051 -0.647 1.00 0.00 H new ATOM 0 HH TYR A 60 7.924 9.008 0.725 1.00 0.00 H new ATOM 941 N ALA A 61 7.003 2.735 -0.403 1.00 0.00 N ATOM 942 CA ALA A 61 7.764 2.522 0.822 1.00 0.00 C ATOM 943 C ALA A 61 6.943 1.749 1.850 1.00 0.00 C ATOM 944 O ALA A 61 6.777 2.191 2.986 1.00 0.00 O ATOM 945 CB ALA A 61 8.218 3.853 1.400 1.00 0.00 C ATOM 0 H ALA A 61 7.461 2.394 -1.248 1.00 0.00 H new ATOM 0 HA ALA A 61 8.644 1.927 0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.785 3.678 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 61 8.848 4.368 0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.347 4.468 1.625 1.00 0.00 H new ATOM 951 N VAL A 62 6.433 0.591 1.443 1.00 0.00 N ATOM 952 CA VAL A 62 5.522 -0.180 2.281 1.00 0.00 C ATOM 953 C VAL A 62 6.283 -0.957 3.350 1.00 0.00 C ATOM 954 O VAL A 62 7.266 -1.638 3.057 1.00 0.00 O ATOM 955 CB VAL A 62 4.680 -1.164 1.447 1.00 0.00 C ATOM 956 CG1 VAL A 62 3.795 -2.007 2.351 1.00 0.00 C ATOM 957 CG2 VAL A 62 3.837 -0.413 0.428 1.00 0.00 C ATOM 0 H VAL A 62 6.635 0.166 0.538 1.00 0.00 H new ATOM 0 HA VAL A 62 4.855 0.536 2.761 1.00 0.00 H new ATOM 0 HB VAL A 62 5.358 -1.828 0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 62 3.207 -2.696 1.745 1.00 0.00 H new ATOM 0 HG12 VAL A 62 4.417 -2.573 3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 62 3.125 -1.357 2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 62 3.249 -1.124 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 62 3.168 0.275 0.945 1.00 0.00 H new ATOM 0 HG23 VAL A 62 4.489 0.149 -0.240 1.00 0.00 H new ATOM 967 N LYS A 63 5.821 -0.852 4.591 1.00 0.00 N ATOM 968 CA LYS A 63 6.546 -1.405 5.728 1.00 0.00 C ATOM 969 C LYS A 63 5.591 -2.086 6.704 1.00 0.00 C ATOM 970 O LYS A 63 4.517 -1.564 7.003 1.00 0.00 O ATOM 971 CB LYS A 63 7.341 -0.311 6.443 1.00 0.00 C ATOM 972 CG LYS A 63 8.470 0.289 5.615 1.00 0.00 C ATOM 973 CD LYS A 63 9.259 1.314 6.417 1.00 0.00 C ATOM 974 CE LYS A 63 10.371 1.932 5.583 1.00 0.00 C ATOM 975 NZ LYS A 63 11.141 2.951 6.347 1.00 0.00 N ATOM 0 H LYS A 63 4.946 -0.388 4.835 1.00 0.00 H new ATOM 0 HA LYS A 63 7.243 -2.153 5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 63 6.657 0.486 6.735 1.00 0.00 H new ATOM 0 HB3 LYS A 63 7.760 -0.724 7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 63 9.137 -0.504 5.277 1.00 0.00 H new ATOM 0 HG3 LYS A 63 8.059 0.761 4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 63 8.588 2.097 6.770 1.00 0.00 H new ATOM 0 HD3 LYS A 63 9.685 0.838 7.300 1.00 0.00 H new ATOM 0 HE2 LYS A 63 11.047 1.148 5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 63 9.943 2.393 4.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 11.889 3.347 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 10.502 3.713 6.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 11.571 2.506 7.183 1.00 0.00 H new ATOM 989 N VAL A 64 5.991 -3.253 7.200 1.00 0.00 N ATOM 990 CA VAL A 64 5.191 -3.983 8.176 1.00 0.00 C ATOM 991 C VAL A 64 5.806 -3.892 9.568 1.00 0.00 C ATOM 992 O VAL A 64 7.007 -4.099 9.742 1.00 0.00 O ATOM 993 CB VAL A 64 5.039 -5.466 7.787 1.00 0.00 C ATOM 994 CG1 VAL A 64 4.268 -6.221 8.860 1.00 0.00 C ATOM 995 CG2 VAL A 64 4.341 -5.595 6.442 1.00 0.00 C ATOM 0 H VAL A 64 6.864 -3.713 6.942 1.00 0.00 H new ATOM 0 HA VAL A 64 4.205 -3.518 8.186 1.00 0.00 H new ATOM 0 HB VAL A 64 6.034 -5.904 7.703 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.170 -7.267 8.569 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.804 -6.156 9.807 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.277 -5.781 8.973 1.00 0.00 H new ATOM 0 HG21 VAL A 64 4.242 -6.649 6.183 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.352 -5.141 6.501 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.928 -5.087 5.677 1.00 0.00 H new ATOM 1005 N VAL A 65 4.974 -3.583 10.558 1.00 0.00 N ATOM 1006 CA VAL A 65 5.444 -3.426 11.930 1.00 0.00 C ATOM 1007 C VAL A 65 6.042 -4.726 12.458 1.00 0.00 C ATOM 1008 O VAL A 65 5.684 -5.823 12.028 1.00 0.00 O ATOM 1009 CB VAL A 65 4.308 -2.976 12.868 1.00 0.00 C ATOM 1010 CG1 VAL A 65 3.741 -1.639 12.414 1.00 0.00 C ATOM 1011 CG2 VAL A 65 3.211 -4.029 12.919 1.00 0.00 C ATOM 0 H VAL A 65 3.972 -3.437 10.436 1.00 0.00 H new ATOM 0 HA VAL A 65 6.215 -2.655 11.913 1.00 0.00 H new ATOM 0 HB VAL A 65 4.717 -2.855 13.871 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.940 -1.336 13.088 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.529 -0.886 12.426 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.347 -1.735 11.402 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.417 -3.695 13.586 1.00 0.00 H new ATOM 0 HG22 VAL A 65 2.805 -4.180 11.919 1.00 0.00 H new ATOM 0 HG23 VAL A 65 3.624 -4.967 13.289 1.00 0.00 H new