USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 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+ -173:sc= 0.644 (180deg=-0.0326) USER MOD Set 1.2: A 60 TYR OH : rot 110:sc= 0.589 USER MOD Set 2.1: A 28 TYR OH : rot 180:sc= 0.487 USER MOD Set 2.2: A 51 THR OG1 : rot -47:sc= 0.988 USER MOD Set 2.3: A 53 ASN : amide:sc= 0.101 K(o=2.2,f=-8!) USER MOD Set 2.4: A 58 SER OG : rot 40:sc= 0.63 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 6 THR OG1 : rot 59:sc= 0.878 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -118:sc= 0.0192 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= -0.0011 K(o=-0.0011,f=-1.2) USER MOD Single : A 26 ASN : amide:sc=-0.00248 X(o=-0.0025,f=-0.041) USER MOD Single : A 30 HIS : no HD1:sc= 0.494 K(o=0.49,f=-7.5!) USER MOD Single : A 36 ASN : amide:sc= -1.51 K(o=-1.5,f=-3.9!) USER MOD Single : A 41 LYS NZ :NH3+ -169:sc=-0.00163 (180deg=-0.0984) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 179:sc= 1.25 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.0308 K(o=-0.031,f=-1.3) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N ASN A 4 -1.372 4.493 10.200 1.00 0.00 N ATOM 48 CA ASN A 4 -1.996 3.176 10.256 1.00 0.00 C ATOM 49 C ASN A 4 -2.991 2.997 9.113 1.00 0.00 C ATOM 50 O ASN A 4 -3.582 3.963 8.633 1.00 0.00 O ATOM 51 CB ASN A 4 -2.678 2.939 11.591 1.00 0.00 C ATOM 52 CG ASN A 4 -1.725 2.858 12.751 1.00 0.00 C ATOM 53 OD1 ASN A 4 -0.560 2.476 12.599 1.00 0.00 O ATOM 54 ND2 ASN A 4 -2.238 3.139 13.923 1.00 0.00 N ATOM 0 HA ASN A 4 -1.204 2.435 10.148 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.390 3.744 11.773 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.250 2.013 11.537 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.669 3.046 14.764 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.207 3.451 13.994 1.00 0.00 H new ATOM 61 N GLY A 5 -3.170 1.752 8.681 1.00 0.00 N ATOM 62 CA GLY A 5 -4.141 1.460 7.644 1.00 0.00 C ATOM 63 C GLY A 5 -4.520 -0.008 7.603 1.00 0.00 C ATOM 64 O GLY A 5 -4.223 -0.761 8.530 1.00 0.00 O ATOM 0 H GLY A 5 -2.660 0.941 9.031 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.036 2.059 7.810 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.735 1.755 6.676 1.00 0.00 H new ATOM 68 N THR A 6 -5.183 -0.417 6.525 1.00 0.00 N ATOM 69 CA THR A 6 -5.494 -1.824 6.306 1.00 0.00 C ATOM 70 C THR A 6 -5.481 -2.164 4.821 1.00 0.00 C ATOM 71 O THR A 6 -5.956 -1.387 3.992 1.00 0.00 O ATOM 72 CB THR A 6 -6.865 -2.199 6.898 1.00 0.00 C ATOM 73 OG1 THR A 6 -7.072 -3.612 6.772 1.00 0.00 O ATOM 74 CG2 THR A 6 -7.979 -1.459 6.174 1.00 0.00 C ATOM 0 H THR A 6 -5.515 0.207 5.790 1.00 0.00 H new ATOM 0 HA THR A 6 -4.721 -2.400 6.815 1.00 0.00 H new ATOM 0 HB THR A 6 -6.880 -1.916 7.950 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.359 -4.090 7.244 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.941 -1.736 6.606 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.830 -0.384 6.279 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.966 -1.725 5.117 1.00 0.00 H new ATOM 82 N ILE A 7 -4.937 -3.331 4.490 1.00 0.00 N ATOM 83 CA ILE A 7 -4.931 -3.809 3.113 1.00 0.00 C ATOM 84 C ILE A 7 -6.244 -4.503 2.768 1.00 0.00 C ATOM 85 O ILE A 7 -6.661 -5.442 3.446 1.00 0.00 O ATOM 86 CB ILE A 7 -3.763 -4.779 2.857 1.00 0.00 C ATOM 87 CG1 ILE A 7 -2.424 -4.057 3.021 1.00 0.00 C ATOM 88 CG2 ILE A 7 -3.875 -5.391 1.469 1.00 0.00 C ATOM 89 CD1 ILE A 7 -1.223 -4.973 2.947 1.00 0.00 C ATOM 0 H ILE A 7 -4.495 -3.963 5.157 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.808 -2.934 2.475 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.812 -5.583 3.591 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.336 -3.295 2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.416 -3.540 3.980 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.042 -6.074 1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.814 -5.938 1.387 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.849 -4.600 0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.311 -4.389 3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.286 -5.720 3.738 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.205 -5.471 1.978 1.00 0.00 H new ATOM 101 N THR A 8 -6.891 -4.037 1.704 1.00 0.00 N ATOM 102 CA THR A 8 -8.248 -4.464 1.388 1.00 0.00 C ATOM 103 C THR A 8 -8.242 -5.635 0.409 1.00 0.00 C ATOM 104 O THR A 8 -9.143 -6.473 0.423 1.00 0.00 O ATOM 105 CB THR A 8 -9.077 -3.312 0.790 1.00 0.00 C ATOM 106 OG1 THR A 8 -8.474 -2.870 -0.432 1.00 0.00 O ATOM 107 CG2 THR A 8 -9.152 -2.147 1.766 1.00 0.00 C ATOM 0 H THR A 8 -6.497 -3.364 1.047 1.00 0.00 H new ATOM 0 HA THR A 8 -8.706 -4.780 2.325 1.00 0.00 H new ATOM 0 HB THR A 8 -10.086 -3.674 0.594 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.004 -2.138 -0.812 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.741 -1.342 1.327 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.622 -2.478 2.692 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.146 -1.785 1.979 1.00 0.00 H new ATOM 115 N THR A 9 -7.219 -5.687 -0.439 1.00 0.00 N ATOM 116 CA THR A 9 -7.058 -6.790 -1.376 1.00 0.00 C ATOM 117 C THR A 9 -5.607 -6.923 -1.826 1.00 0.00 C ATOM 118 O THR A 9 -4.849 -5.953 -1.802 1.00 0.00 O ATOM 119 CB THR A 9 -7.957 -6.613 -2.615 1.00 0.00 C ATOM 120 OG1 THR A 9 -7.848 -7.769 -3.456 1.00 0.00 O ATOM 121 CG2 THR A 9 -7.544 -5.378 -3.401 1.00 0.00 C ATOM 0 H THR A 9 -6.489 -4.977 -0.495 1.00 0.00 H new ATOM 0 HA THR A 9 -7.355 -7.697 -0.850 1.00 0.00 H new ATOM 0 HB THR A 9 -8.988 -6.492 -2.283 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.488 -7.506 -4.329 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.190 -5.269 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.637 -4.496 -2.768 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.509 -5.483 -3.727 1.00 0.00 H new ATOM 129 N TRP A 10 -5.229 -8.129 -2.234 1.00 0.00 N ATOM 130 CA TRP A 10 -3.849 -8.407 -2.616 1.00 0.00 C ATOM 131 C TRP A 10 -3.795 -9.311 -3.843 1.00 0.00 C ATOM 132 O TRP A 10 -4.379 -10.394 -3.854 1.00 0.00 O ATOM 133 CB TRP A 10 -3.092 -9.052 -1.454 1.00 0.00 C ATOM 134 CG TRP A 10 -1.620 -9.187 -1.700 1.00 0.00 C ATOM 135 CD1 TRP A 10 -0.999 -10.176 -2.403 1.00 0.00 C ATOM 136 CD2 TRP A 10 -0.586 -8.306 -1.247 1.00 0.00 C ATOM 137 NE1 TRP A 10 0.358 -9.966 -2.415 1.00 0.00 N ATOM 138 CE2 TRP A 10 0.637 -8.821 -1.712 1.00 0.00 C ATOM 139 CE3 TRP A 10 -0.577 -7.126 -0.491 1.00 0.00 C ATOM 140 CZ2 TRP A 10 1.851 -8.208 -1.448 1.00 0.00 C ATOM 141 CZ3 TRP A 10 0.640 -6.510 -0.227 1.00 0.00 C ATOM 142 CH2 TRP A 10 1.820 -7.035 -0.693 1.00 0.00 C ATOM 0 H TRP A 10 -5.857 -8.929 -2.309 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.371 -7.460 -2.866 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.249 -8.457 -0.554 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.512 -10.039 -1.261 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.501 -11.004 -2.881 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.047 -10.564 -2.872 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.499 -6.703 -0.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.781 -8.620 -1.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.658 -5.601 0.356 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.747 -6.528 -0.470 1.00 0.00 H new ATOM 153 N PHE A 11 -3.091 -8.859 -4.875 1.00 0.00 N ATOM 154 CA PHE A 11 -2.960 -9.629 -6.107 1.00 0.00 C ATOM 155 C PHE A 11 -1.525 -10.112 -6.294 1.00 0.00 C ATOM 156 O PHE A 11 -0.722 -9.466 -6.968 1.00 0.00 O ATOM 157 CB PHE A 11 -3.399 -8.794 -7.311 1.00 0.00 C ATOM 158 CG PHE A 11 -4.835 -8.358 -7.255 1.00 0.00 C ATOM 159 CD1 PHE A 11 -5.844 -9.181 -7.730 1.00 0.00 C ATOM 160 CD2 PHE A 11 -5.181 -7.123 -6.725 1.00 0.00 C ATOM 161 CE1 PHE A 11 -7.166 -8.783 -7.680 1.00 0.00 C ATOM 162 CE2 PHE A 11 -6.502 -6.722 -6.673 1.00 0.00 C ATOM 163 CZ PHE A 11 -7.494 -7.550 -7.151 1.00 0.00 C ATOM 0 H PHE A 11 -2.602 -7.964 -4.883 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.609 -10.501 -6.032 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.763 -7.911 -7.380 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.240 -9.373 -8.221 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.593 -10.146 -8.145 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.409 -6.468 -6.349 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.942 -9.435 -8.054 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.757 -5.758 -6.257 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.526 -7.235 -7.112 1.00 0.00 H new ATOM 173 N LYS A 12 -1.208 -11.254 -5.693 1.00 0.00 N ATOM 174 CA LYS A 12 0.144 -11.799 -5.746 1.00 0.00 C ATOM 175 C LYS A 12 0.547 -12.116 -7.182 1.00 0.00 C ATOM 176 O LYS A 12 1.703 -11.936 -7.566 1.00 0.00 O ATOM 177 CB LYS A 12 0.252 -13.053 -4.877 1.00 0.00 C ATOM 178 CG LYS A 12 1.643 -13.670 -4.834 1.00 0.00 C ATOM 179 CD LYS A 12 1.688 -14.871 -3.902 1.00 0.00 C ATOM 180 CE LYS A 12 3.073 -15.500 -3.873 1.00 0.00 C ATOM 181 NZ LYS A 12 3.123 -16.696 -2.988 1.00 0.00 N ATOM 0 H LYS A 12 -1.870 -11.821 -5.163 1.00 0.00 H new ATOM 0 HA LYS A 12 0.827 -11.044 -5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.053 -12.803 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.452 -13.799 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.939 -13.975 -5.838 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.364 -12.923 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.406 -14.563 -2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.957 -15.612 -4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.363 -15.785 -4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.799 -14.763 -3.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.084 -17.094 -2.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.871 -16.420 -2.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.449 -17.410 -3.331 1.00 0.00 H new ATOM 195 N ASP A 13 -0.413 -12.587 -7.970 1.00 0.00 N ATOM 196 CA ASP A 13 -0.156 -12.934 -9.363 1.00 0.00 C ATOM 197 C ASP A 13 0.200 -11.693 -10.176 1.00 0.00 C ATOM 198 O ASP A 13 0.892 -11.779 -11.190 1.00 0.00 O ATOM 199 CB ASP A 13 -1.371 -13.636 -9.975 1.00 0.00 C ATOM 200 CG ASP A 13 -1.584 -15.063 -9.489 1.00 0.00 C ATOM 201 OD1 ASP A 13 -0.692 -15.601 -8.876 1.00 0.00 O ATOM 202 OD2 ASP A 13 -2.686 -15.547 -9.595 1.00 0.00 O ATOM 0 H ASP A 13 -1.376 -12.737 -7.668 1.00 0.00 H new ATOM 0 HA ASP A 13 0.693 -13.617 -9.389 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.264 -13.052 -9.751 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.261 -13.647 -11.059 1.00 0.00 H new ATOM 207 N LYS A 14 -0.278 -10.539 -9.724 1.00 0.00 N ATOM 208 CA LYS A 14 -0.009 -9.279 -10.406 1.00 0.00 C ATOM 209 C LYS A 14 1.070 -8.485 -9.676 1.00 0.00 C ATOM 210 O LYS A 14 1.618 -7.524 -10.214 1.00 0.00 O ATOM 211 CB LYS A 14 -1.287 -8.447 -10.522 1.00 0.00 C ATOM 212 CG LYS A 14 -2.448 -9.170 -11.195 1.00 0.00 C ATOM 213 CD LYS A 14 -2.109 -9.545 -12.630 1.00 0.00 C ATOM 214 CE LYS A 14 -3.293 -10.203 -13.325 1.00 0.00 C ATOM 215 NZ LYS A 14 -2.949 -10.655 -14.701 1.00 0.00 N ATOM 0 H LYS A 14 -0.854 -10.450 -8.887 1.00 0.00 H new ATOM 0 HA LYS A 14 0.351 -9.509 -11.409 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.597 -8.137 -9.524 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.066 -7.539 -11.083 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.695 -10.069 -10.631 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.332 -8.533 -11.183 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.812 -8.653 -13.181 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.256 -10.224 -12.639 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.631 -11.056 -12.737 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.124 -9.499 -13.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.782 -11.097 -15.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.651 -9.837 -15.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.173 -11.346 -14.656 1.00 0.00 H new ATOM 229 N GLY A 15 1.374 -8.897 -8.449 1.00 0.00 N ATOM 230 CA GLY A 15 2.370 -8.198 -7.657 1.00 0.00 C ATOM 231 C GLY A 15 1.862 -6.872 -7.126 1.00 0.00 C ATOM 232 O GLY A 15 2.650 -5.978 -6.816 1.00 0.00 O ATOM 0 H GLY A 15 0.949 -9.702 -7.989 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.673 -8.829 -6.821 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.258 -8.026 -8.265 1.00 0.00 H new ATOM 236 N PHE A 16 0.545 -6.743 -7.022 1.00 0.00 N ATOM 237 CA PHE A 16 -0.070 -5.496 -6.583 1.00 0.00 C ATOM 238 C PHE A 16 -0.809 -5.690 -5.261 1.00 0.00 C ATOM 239 O PHE A 16 -1.241 -6.795 -4.935 1.00 0.00 O ATOM 240 CB PHE A 16 -1.027 -4.964 -7.651 1.00 0.00 C ATOM 241 CG PHE A 16 -0.337 -4.269 -8.790 1.00 0.00 C ATOM 242 CD1 PHE A 16 0.131 -2.972 -8.649 1.00 0.00 C ATOM 243 CD2 PHE A 16 -0.155 -4.912 -10.005 1.00 0.00 C ATOM 244 CE1 PHE A 16 0.765 -2.331 -9.696 1.00 0.00 C ATOM 245 CE2 PHE A 16 0.478 -4.274 -11.055 1.00 0.00 C ATOM 246 CZ PHE A 16 0.938 -2.984 -10.901 1.00 0.00 C ATOM 0 H PHE A 16 -0.119 -7.487 -7.236 1.00 0.00 H new ATOM 0 HA PHE A 16 0.723 -4.764 -6.429 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.614 -5.793 -8.046 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.728 -4.271 -7.185 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.002 -2.456 -7.709 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.512 -5.923 -10.132 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.125 -1.320 -9.572 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.612 -4.786 -11.996 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.433 -2.485 -11.721 1.00 0.00 H new ATOM 256 N GLY A 17 -0.949 -4.606 -4.505 1.00 0.00 N ATOM 257 CA GLY A 17 -1.869 -4.599 -3.382 1.00 0.00 C ATOM 258 C GLY A 17 -2.554 -3.259 -3.203 1.00 0.00 C ATOM 259 O GLY A 17 -2.050 -2.231 -3.652 1.00 0.00 O ATOM 0 H GLY A 17 -0.442 -3.733 -4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.623 -5.372 -3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.327 -4.851 -2.471 1.00 0.00 H new ATOM 263 N PHE A 18 -3.709 -3.272 -2.543 1.00 0.00 N ATOM 264 CA PHE A 18 -4.479 -2.051 -2.329 1.00 0.00 C ATOM 265 C PHE A 18 -4.734 -1.823 -0.843 1.00 0.00 C ATOM 266 O PHE A 18 -5.065 -2.755 -0.108 1.00 0.00 O ATOM 267 CB PHE A 18 -5.805 -2.114 -3.090 1.00 0.00 C ATOM 268 CG PHE A 18 -5.646 -2.104 -4.584 1.00 0.00 C ATOM 269 CD1 PHE A 18 -5.308 -3.261 -5.268 1.00 0.00 C ATOM 270 CD2 PHE A 18 -5.835 -0.936 -5.308 1.00 0.00 C ATOM 271 CE1 PHE A 18 -5.163 -3.252 -6.643 1.00 0.00 C ATOM 272 CE2 PHE A 18 -5.692 -0.925 -6.682 1.00 0.00 C ATOM 273 CZ PHE A 18 -5.354 -2.085 -7.350 1.00 0.00 C ATOM 0 H PHE A 18 -4.131 -4.112 -2.148 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.896 -1.212 -2.710 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.339 -3.018 -2.797 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.424 -1.267 -2.794 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.156 -4.180 -4.721 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.097 -0.024 -4.791 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.900 -4.161 -7.163 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.845 -0.009 -7.234 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.240 -2.078 -8.424 1.00 0.00 H new ATOM 283 N ILE A 19 -4.577 -0.577 -0.405 1.00 0.00 N ATOM 284 CA ILE A 19 -4.615 -0.257 1.015 1.00 0.00 C ATOM 285 C ILE A 19 -5.498 0.958 1.282 1.00 0.00 C ATOM 286 O ILE A 19 -5.458 1.942 0.543 1.00 0.00 O ATOM 287 CB ILE A 19 -3.205 0.012 1.571 1.00 0.00 C ATOM 288 CG1 ILE A 19 -3.261 0.237 3.084 1.00 0.00 C ATOM 289 CG2 ILE A 19 -2.578 1.210 0.875 1.00 0.00 C ATOM 290 CD1 ILE A 19 -1.912 0.163 3.763 1.00 0.00 C ATOM 0 H ILE A 19 -4.422 0.226 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.035 -1.126 1.522 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.584 -0.862 1.376 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.703 1.214 3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.922 -0.507 3.528 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.582 1.386 1.280 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.505 1.012 -0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.197 2.092 1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.033 0.333 4.833 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.476 -0.822 3.599 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.253 0.925 3.347 1.00 0.00 H new ATOM 302 N LYS A 20 -6.293 0.884 2.344 1.00 0.00 N ATOM 303 CA LYS A 20 -7.210 1.962 2.690 1.00 0.00 C ATOM 304 C LYS A 20 -6.597 2.881 3.741 1.00 0.00 C ATOM 305 O LYS A 20 -6.187 2.430 4.811 1.00 0.00 O ATOM 306 CB LYS A 20 -8.539 1.397 3.194 1.00 0.00 C ATOM 307 CG LYS A 20 -9.589 2.450 3.520 1.00 0.00 C ATOM 308 CD LYS A 20 -10.870 1.814 4.037 1.00 0.00 C ATOM 309 CE LYS A 20 -11.910 2.868 4.388 1.00 0.00 C ATOM 310 NZ LYS A 20 -13.165 2.259 4.906 1.00 0.00 N ATOM 0 H LYS A 20 -6.320 0.087 2.980 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.397 2.546 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.942 0.722 2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.351 0.801 4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.196 3.139 4.267 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.807 3.037 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.274 1.139 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.649 1.211 4.918 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.500 3.547 5.136 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.134 3.465 3.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.847 3.010 5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.570 1.631 4.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.956 1.710 5.764 1.00 0.00 H new ATOM 324 N ASP A 21 -6.541 4.172 3.432 1.00 0.00 N ATOM 325 CA ASP A 21 -5.989 5.156 4.356 1.00 0.00 C ATOM 326 C ASP A 21 -7.047 5.627 5.348 1.00 0.00 C ATOM 327 O ASP A 21 -8.242 5.614 5.047 1.00 0.00 O ATOM 328 CB ASP A 21 -5.415 6.351 3.590 1.00 0.00 C ATOM 329 CG ASP A 21 -4.186 6.029 2.751 1.00 0.00 C ATOM 330 OD1 ASP A 21 -3.235 5.519 3.296 1.00 0.00 O ATOM 331 OD2 ASP A 21 -4.262 6.148 1.552 1.00 0.00 O ATOM 0 H ASP A 21 -6.871 4.561 2.549 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.184 4.677 4.914 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.189 6.755 2.938 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.158 7.135 4.303 1.00 0.00 H new ATOM 336 N GLU A 22 -6.603 6.039 6.530 1.00 0.00 N ATOM 337 CA GLU A 22 -7.486 6.683 7.495 1.00 0.00 C ATOM 338 C GLU A 22 -7.900 8.069 7.011 1.00 0.00 C ATOM 339 O GLU A 22 -8.749 8.722 7.619 1.00 0.00 O ATOM 340 CB GLU A 22 -6.806 6.781 8.863 1.00 0.00 C ATOM 341 CG GLU A 22 -6.578 5.442 9.549 1.00 0.00 C ATOM 342 CD GLU A 22 -7.877 4.723 9.787 1.00 0.00 C ATOM 343 OE1 GLU A 22 -8.747 5.294 10.400 1.00 0.00 O ATOM 344 OE2 GLU A 22 -8.042 3.646 9.262 1.00 0.00 O ATOM 0 H GLU A 22 -5.637 5.939 6.843 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.383 6.071 7.594 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.845 7.282 8.743 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.414 7.410 9.513 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.924 4.823 8.935 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.068 5.600 10.499 1.00 0.00 H new ATOM 351 N ASN A 23 -7.296 8.513 5.915 1.00 0.00 N ATOM 352 CA ASN A 23 -7.729 9.733 5.243 1.00 0.00 C ATOM 353 C ASN A 23 -8.903 9.454 4.311 1.00 0.00 C ATOM 354 O ASN A 23 -9.542 10.376 3.807 1.00 0.00 O ATOM 355 CB ASN A 23 -6.591 10.382 4.476 1.00 0.00 C ATOM 356 CG ASN A 23 -5.533 10.985 5.358 1.00 0.00 C ATOM 357 OD1 ASN A 23 -5.787 11.332 6.517 1.00 0.00 O ATOM 358 ND2 ASN A 23 -4.373 11.188 4.789 1.00 0.00 N ATOM 0 H ASN A 23 -6.504 8.046 5.472 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.055 10.430 6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.130 9.636 3.828 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.998 11.159 3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.626 11.653 5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.215 10.882 3.829 1.00 0.00 H new ATOM 365 N GLY A 24 -9.183 8.173 4.087 1.00 0.00 N ATOM 366 CA GLY A 24 -10.376 7.790 3.355 1.00 0.00 C ATOM 367 C GLY A 24 -10.095 7.521 1.890 1.00 0.00 C ATOM 368 O GLY A 24 -11.008 7.208 1.124 1.00 0.00 O ATOM 0 H GLY A 24 -8.604 7.394 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.807 6.898 3.809 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.121 8.582 3.440 1.00 0.00 H new ATOM 372 N ASP A 25 -8.833 7.648 1.498 1.00 0.00 N ATOM 373 CA ASP A 25 -8.430 7.381 0.122 1.00 0.00 C ATOM 374 C ASP A 25 -7.861 5.972 -0.013 1.00 0.00 C ATOM 375 O ASP A 25 -7.153 5.490 0.869 1.00 0.00 O ATOM 376 CB ASP A 25 -7.402 8.414 -0.348 1.00 0.00 C ATOM 377 CG ASP A 25 -7.956 9.822 -0.515 1.00 0.00 C ATOM 378 OD1 ASP A 25 -9.155 9.967 -0.549 1.00 0.00 O ATOM 379 OD2 ASP A 25 -7.189 10.752 -0.448 1.00 0.00 O ATOM 0 H ASP A 25 -8.071 7.934 2.113 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.315 7.457 -0.510 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.580 8.443 0.368 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.984 8.086 -1.300 1.00 0.00 H new ATOM 384 N ASN A 26 -8.178 5.317 -1.126 1.00 0.00 N ATOM 385 CA ASN A 26 -7.616 4.005 -1.428 1.00 0.00 C ATOM 386 C ASN A 26 -6.420 4.127 -2.366 1.00 0.00 C ATOM 387 O ASN A 26 -6.514 4.740 -3.430 1.00 0.00 O ATOM 388 CB ASN A 26 -8.659 3.075 -2.019 1.00 0.00 C ATOM 389 CG ASN A 26 -9.787 2.754 -1.080 1.00 0.00 C ATOM 390 OD1 ASN A 26 -9.590 2.126 -0.032 1.00 0.00 O ATOM 391 ND2 ASN A 26 -10.979 3.110 -1.486 1.00 0.00 N ATOM 0 H ASN A 26 -8.821 5.673 -1.833 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.276 3.573 -0.487 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.068 3.530 -2.921 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.175 2.146 -2.321 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.800 2.870 -0.930 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.087 3.627 -2.358 1.00 0.00 H new ATOM 398 N ARG A 27 -5.298 3.539 -1.966 1.00 0.00 N ATOM 399 CA ARG A 27 -4.057 3.666 -2.722 1.00 0.00 C ATOM 400 C ARG A 27 -3.498 2.293 -3.084 1.00 0.00 C ATOM 401 O ARG A 27 -3.612 1.341 -2.311 1.00 0.00 O ATOM 402 CB ARG A 27 -3.026 4.517 -1.997 1.00 0.00 C ATOM 403 CG ARG A 27 -3.345 6.003 -1.944 1.00 0.00 C ATOM 404 CD ARG A 27 -2.344 6.818 -1.210 1.00 0.00 C ATOM 405 NE ARG A 27 -2.434 8.249 -1.458 1.00 0.00 N ATOM 406 CZ ARG A 27 -3.154 9.110 -0.714 1.00 0.00 C ATOM 407 NH1 ARG A 27 -3.878 8.689 0.301 1.00 0.00 N ATOM 408 NH2 ARG A 27 -3.134 10.390 -1.045 1.00 0.00 N ATOM 0 H ARG A 27 -5.222 2.970 -1.123 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.294 4.189 -3.649 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.922 4.146 -0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.060 4.385 -2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.427 6.381 -2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.320 6.137 -1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.461 6.639 -0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.345 6.477 -1.483 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.915 8.626 -2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.900 7.696 0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.417 9.355 0.854 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.583 10.701 -1.845 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.669 11.066 -0.500 1.00 0.00 H new ATOM 422 N TYR A 28 -2.896 2.197 -4.264 1.00 0.00 N ATOM 423 CA TYR A 28 -2.346 0.934 -4.740 1.00 0.00 C ATOM 424 C TYR A 28 -0.820 0.979 -4.766 1.00 0.00 C ATOM 425 O TYR A 28 -0.222 2.044 -4.921 1.00 0.00 O ATOM 426 CB TYR A 28 -2.881 0.617 -6.138 1.00 0.00 C ATOM 427 CG TYR A 28 -2.341 1.531 -7.216 1.00 0.00 C ATOM 428 CD1 TYR A 28 -2.979 2.724 -7.525 1.00 0.00 C ATOM 429 CD2 TYR A 28 -1.193 1.198 -7.924 1.00 0.00 C ATOM 430 CE1 TYR A 28 -2.490 3.562 -8.509 1.00 0.00 C ATOM 431 CE2 TYR A 28 -0.696 2.030 -8.910 1.00 0.00 C ATOM 432 CZ TYR A 28 -1.349 3.212 -9.197 1.00 0.00 C ATOM 433 OH TYR A 28 -0.858 4.042 -10.178 1.00 0.00 O ATOM 0 H TYR A 28 -2.777 2.979 -4.908 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.657 0.148 -4.051 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.630 -0.414 -6.388 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.969 0.687 -6.126 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.873 3.002 -6.987 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.680 0.274 -7.700 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.000 4.486 -8.737 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.197 1.757 -9.452 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.048 3.649 -10.564 1.00 0.00 H new ATOM 443 N PHE A 29 -0.200 -0.185 -4.612 1.00 0.00 N ATOM 444 CA PHE A 29 1.256 -0.283 -4.633 1.00 0.00 C ATOM 445 C PHE A 29 1.703 -1.625 -5.205 1.00 0.00 C ATOM 446 O PHE A 29 0.954 -2.603 -5.181 1.00 0.00 O ATOM 447 CB PHE A 29 1.826 -0.090 -3.227 1.00 0.00 C ATOM 448 CG PHE A 29 1.291 -1.065 -2.217 1.00 0.00 C ATOM 449 CD1 PHE A 29 0.151 -0.773 -1.485 1.00 0.00 C ATOM 450 CD2 PHE A 29 1.928 -2.278 -1.998 1.00 0.00 C ATOM 451 CE1 PHE A 29 -0.342 -1.668 -0.555 1.00 0.00 C ATOM 452 CE2 PHE A 29 1.436 -3.176 -1.069 1.00 0.00 C ATOM 453 CZ PHE A 29 0.302 -2.871 -0.349 1.00 0.00 C ATOM 0 H PHE A 29 -0.681 -1.073 -4.471 1.00 0.00 H new ATOM 0 HA PHE A 29 1.639 0.508 -5.277 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.911 -0.183 -3.269 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.606 0.924 -2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.358 0.166 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.818 -2.523 -2.559 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.230 -1.426 0.010 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.941 -4.117 -0.908 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.083 -3.573 0.376 1.00 0.00 H new ATOM 463 N HIS A 30 2.928 -1.664 -5.721 1.00 0.00 N ATOM 464 CA HIS A 30 3.505 -2.904 -6.227 1.00 0.00 C ATOM 465 C HIS A 30 4.599 -3.415 -5.294 1.00 0.00 C ATOM 466 O HIS A 30 5.307 -2.631 -4.662 1.00 0.00 O ATOM 467 CB HIS A 30 4.068 -2.705 -7.638 1.00 0.00 C ATOM 468 CG HIS A 30 4.401 -3.985 -8.338 1.00 0.00 C ATOM 469 ND1 HIS A 30 5.546 -4.704 -8.067 1.00 0.00 N ATOM 470 CD2 HIS A 30 3.742 -4.674 -9.300 1.00 0.00 C ATOM 471 CE1 HIS A 30 5.576 -5.782 -8.832 1.00 0.00 C ATOM 472 NE2 HIS A 30 4.494 -5.786 -9.588 1.00 0.00 N ATOM 0 H HIS A 30 3.539 -0.851 -5.799 1.00 0.00 H new ATOM 0 HA HIS A 30 2.710 -3.649 -6.270 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.342 -2.153 -8.235 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.966 -2.090 -7.578 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.802 -4.400 -9.755 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.353 -6.532 -8.837 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.255 -6.500 -10.276 1.00 0.00 H new ATOM 479 N VAL A 31 4.730 -4.735 -5.211 1.00 0.00 N ATOM 480 CA VAL A 31 5.729 -5.351 -4.348 1.00 0.00 C ATOM 481 C VAL A 31 7.120 -4.790 -4.628 1.00 0.00 C ATOM 482 O VAL A 31 7.913 -4.583 -3.710 1.00 0.00 O ATOM 483 CB VAL A 31 5.760 -6.882 -4.519 1.00 0.00 C ATOM 484 CG1 VAL A 31 6.942 -7.479 -3.771 1.00 0.00 C ATOM 485 CG2 VAL A 31 4.457 -7.497 -4.033 1.00 0.00 C ATOM 0 H VAL A 31 4.156 -5.398 -5.732 1.00 0.00 H new ATOM 0 HA VAL A 31 5.444 -5.116 -3.322 1.00 0.00 H new ATOM 0 HB VAL A 31 5.875 -7.108 -5.579 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.947 -8.561 -3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.869 -7.061 -4.163 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.858 -7.244 -2.710 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.495 -8.579 -4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.314 -7.261 -2.978 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.626 -7.093 -4.611 1.00 0.00 H new ATOM 495 N ILE A 32 7.406 -4.545 -5.902 1.00 0.00 N ATOM 496 CA ILE A 32 8.685 -3.969 -6.300 1.00 0.00 C ATOM 497 C ILE A 32 8.759 -2.492 -5.934 1.00 0.00 C ATOM 498 O ILE A 32 9.839 -1.957 -5.680 1.00 0.00 O ATOM 499 CB ILE A 32 8.932 -4.130 -7.811 1.00 0.00 C ATOM 500 CG1 ILE A 32 9.155 -5.603 -8.162 1.00 0.00 C ATOM 501 CG2 ILE A 32 10.121 -3.289 -8.248 1.00 0.00 C ATOM 502 CD1 ILE A 32 9.166 -5.881 -9.649 1.00 0.00 C ATOM 0 H ILE A 32 6.770 -4.736 -6.676 1.00 0.00 H new ATOM 0 HA ILE A 32 9.459 -4.513 -5.758 1.00 0.00 H new ATOM 0 HB ILE A 32 8.049 -3.779 -8.346 1.00 0.00 H new ATOM 0 HG12 ILE A 32 10.103 -5.930 -7.734 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.372 -6.201 -7.696 1.00 0.00 H new ATOM 0 HG21 ILE A 32 10.282 -3.415 -9.319 1.00 0.00 H new ATOM 0 HG22 ILE A 32 9.923 -2.239 -8.031 1.00 0.00 H new ATOM 0 HG23 ILE A 32 11.012 -3.610 -7.708 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.329 -6.945 -9.819 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.210 -5.587 -10.081 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.967 -5.312 -10.120 1.00 0.00 H new ATOM 514 N LYS A 33 7.605 -1.836 -5.906 1.00 0.00 N ATOM 515 CA LYS A 33 7.550 -0.388 -5.745 1.00 0.00 C ATOM 516 C LYS A 33 7.505 -0.005 -4.269 1.00 0.00 C ATOM 517 O LYS A 33 7.356 1.166 -3.925 1.00 0.00 O ATOM 518 CB LYS A 33 6.338 0.190 -6.478 1.00 0.00 C ATOM 519 CG LYS A 33 6.439 0.140 -7.997 1.00 0.00 C ATOM 520 CD LYS A 33 5.137 0.573 -8.653 1.00 0.00 C ATOM 521 CE LYS A 33 5.304 0.744 -10.155 1.00 0.00 C ATOM 522 NZ LYS A 33 6.049 1.987 -10.495 1.00 0.00 N ATOM 0 H LYS A 33 6.693 -2.285 -5.993 1.00 0.00 H new ATOM 0 HA LYS A 33 8.456 0.033 -6.182 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.447 -0.355 -6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.202 1.226 -6.169 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.250 0.788 -8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.689 -0.873 -8.314 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.363 -0.168 -8.453 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.801 1.512 -8.213 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.833 -0.118 -10.562 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.323 0.769 -10.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.038 2.127 -11.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.598 2.800 -10.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.032 1.903 -10.167 1.00 0.00 H new ATOM 536 N VAL A 34 7.635 -1.002 -3.400 1.00 0.00 N ATOM 537 CA VAL A 34 7.619 -0.770 -1.960 1.00 0.00 C ATOM 538 C VAL A 34 8.877 -1.324 -1.300 1.00 0.00 C ATOM 539 O VAL A 34 9.527 -2.221 -1.834 1.00 0.00 O ATOM 540 CB VAL A 34 6.381 -1.406 -1.299 1.00 0.00 C ATOM 541 CG1 VAL A 34 5.107 -0.773 -1.838 1.00 0.00 C ATOM 542 CG2 VAL A 34 6.367 -2.909 -1.530 1.00 0.00 C ATOM 0 H VAL A 34 7.753 -1.979 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 34 7.581 0.310 -1.815 1.00 0.00 H new ATOM 0 HB VAL A 34 6.431 -1.223 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.242 -1.234 -1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.113 0.296 -1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.052 -0.927 -2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.486 -3.342 -1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.340 -3.112 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.265 -3.352 -1.099 1.00 0.00 H new ATOM 552 N ALA A 35 9.212 -0.782 -0.134 1.00 0.00 N ATOM 553 CA ALA A 35 10.457 -1.132 0.540 1.00 0.00 C ATOM 554 C ALA A 35 10.361 -2.508 1.189 1.00 0.00 C ATOM 555 O ALA A 35 11.294 -3.306 1.115 1.00 0.00 O ATOM 556 CB ALA A 35 10.806 -0.078 1.581 1.00 0.00 C ATOM 0 H ALA A 35 8.640 -0.100 0.363 1.00 0.00 H new ATOM 0 HA ALA A 35 11.250 -1.166 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.737 -0.351 2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.925 0.890 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.006 -0.017 2.319 1.00 0.00 H new ATOM 562 N ASN A 36 9.227 -2.779 1.827 1.00 0.00 N ATOM 563 CA ASN A 36 9.013 -4.056 2.498 1.00 0.00 C ATOM 564 C ASN A 36 8.480 -5.101 1.521 1.00 0.00 C ATOM 565 O ASN A 36 7.788 -4.785 0.553 1.00 0.00 O ATOM 566 CB ASN A 36 8.075 -3.913 3.682 1.00 0.00 C ATOM 567 CG ASN A 36 8.749 -3.428 4.934 1.00 0.00 C ATOM 568 OD1 ASN A 36 8.250 -3.625 6.048 1.00 0.00 O ATOM 569 ND2 ASN A 36 9.839 -2.726 4.753 1.00 0.00 N ATOM 0 H ASN A 36 8.442 -2.131 1.893 1.00 0.00 H new ATOM 0 HA ASN A 36 9.979 -4.392 2.874 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.276 -3.220 3.419 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.608 -4.877 3.882 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.318 -2.312 5.553 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.210 -2.593 3.812 1.00 0.00 H new ATOM 576 N PRO A 37 8.807 -6.374 1.780 1.00 0.00 N ATOM 577 CA PRO A 37 8.549 -7.467 0.837 1.00 0.00 C ATOM 578 C PRO A 37 7.080 -7.877 0.813 1.00 0.00 C ATOM 579 O PRO A 37 6.263 -7.339 1.560 1.00 0.00 O ATOM 580 CB PRO A 37 9.448 -8.604 1.335 1.00 0.00 C ATOM 581 CG PRO A 37 9.630 -8.325 2.788 1.00 0.00 C ATOM 582 CD PRO A 37 9.689 -6.824 2.902 1.00 0.00 C ATOM 0 HA PRO A 37 8.766 -7.180 -0.192 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.984 -9.577 1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 37 10.403 -8.614 0.810 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.805 -8.731 3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 37 10.544 -8.784 3.165 1.00 0.00 H new ATOM 0 HD2 PRO A 37 9.324 -6.477 3.868 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.707 -6.449 2.792 1.00 0.00 H new ATOM 590 N ASP A 38 6.752 -8.833 -0.049 1.00 0.00 N ATOM 591 CA ASP A 38 5.373 -9.277 -0.208 1.00 0.00 C ATOM 592 C ASP A 38 4.902 -10.047 1.023 1.00 0.00 C ATOM 593 O ASP A 38 3.819 -10.631 1.028 1.00 0.00 O ATOM 594 CB ASP A 38 5.228 -10.146 -1.460 1.00 0.00 C ATOM 595 CG ASP A 38 5.943 -11.488 -1.381 1.00 0.00 C ATOM 596 OD1 ASP A 38 6.539 -11.763 -0.366 1.00 0.00 O ATOM 597 OD2 ASP A 38 5.758 -12.290 -2.266 1.00 0.00 O ATOM 0 H ASP A 38 7.422 -9.315 -0.648 1.00 0.00 H new ATOM 0 HA ASP A 38 4.747 -8.392 -0.321 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.168 -10.323 -1.644 1.00 0.00 H new ATOM 0 HB3 ASP A 38 5.612 -9.593 -2.317 1.00 0.00 H new ATOM 602 N LEU A 39 5.727 -10.043 2.065 1.00 0.00 N ATOM 603 CA LEU A 39 5.342 -10.625 3.346 1.00 0.00 C ATOM 604 C LEU A 39 4.459 -9.665 4.138 1.00 0.00 C ATOM 605 O LEU A 39 3.968 -10.004 5.215 1.00 0.00 O ATOM 606 CB LEU A 39 6.590 -10.996 4.157 1.00 0.00 C ATOM 607 CG LEU A 39 7.495 -12.054 3.514 1.00 0.00 C ATOM 608 CD1 LEU A 39 8.747 -12.252 4.357 1.00 0.00 C ATOM 609 CD2 LEU A 39 6.729 -13.361 3.370 1.00 0.00 C ATOM 0 H LEU A 39 6.665 -9.644 2.048 1.00 0.00 H new ATOM 0 HA LEU A 39 4.767 -11.530 3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.176 -10.093 4.325 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.274 -11.357 5.136 1.00 0.00 H new ATOM 0 HG LEU A 39 7.801 -11.717 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.383 -13.005 3.892 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.291 -11.310 4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.464 -12.583 5.356 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.373 -14.112 2.913 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.410 -13.706 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.854 -13.202 2.740 1.00 0.00 H new ATOM 621 N ILE A 40 4.260 -8.469 3.595 1.00 0.00 N ATOM 622 CA ILE A 40 3.451 -7.455 4.259 1.00 0.00 C ATOM 623 C ILE A 40 1.984 -7.573 3.857 1.00 0.00 C ATOM 624 O ILE A 40 1.182 -6.680 4.125 1.00 0.00 O ATOM 625 CB ILE A 40 3.949 -6.034 3.937 1.00 0.00 C ATOM 626 CG1 ILE A 40 3.727 -5.712 2.457 1.00 0.00 C ATOM 627 CG2 ILE A 40 5.419 -5.891 4.301 1.00 0.00 C ATOM 628 CD1 ILE A 40 4.035 -4.278 2.090 1.00 0.00 C ATOM 0 H ILE A 40 4.648 -8.179 2.697 1.00 0.00 H new ATOM 0 HA ILE A 40 3.547 -7.628 5.331 1.00 0.00 H new ATOM 0 HB ILE A 40 3.377 -5.323 4.533 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.350 -6.373 1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.690 -5.928 2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.755 -4.881 4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.550 -6.079 5.367 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.007 -6.610 3.730 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.854 -4.128 1.026 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.394 -3.610 2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.079 -4.061 2.314 1.00 0.00 H new ATOM 640 N LYS A 41 1.641 -8.685 3.214 1.00 0.00 N ATOM 641 CA LYS A 41 0.272 -8.921 2.773 1.00 0.00 C ATOM 642 C LYS A 41 -0.595 -9.411 3.928 1.00 0.00 C ATOM 643 O LYS A 41 -0.585 -10.593 4.267 1.00 0.00 O ATOM 644 CB LYS A 41 0.244 -9.932 1.625 1.00 0.00 C ATOM 645 CG LYS A 41 0.481 -11.375 2.052 1.00 0.00 C ATOM 646 CD LYS A 41 -0.829 -12.087 2.349 1.00 0.00 C ATOM 647 CE LYS A 41 -0.589 -13.449 2.985 1.00 0.00 C ATOM 648 NZ LYS A 41 0.250 -14.325 2.124 1.00 0.00 N ATOM 0 H LYS A 41 2.293 -9.436 2.987 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.135 -7.975 2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.722 -9.868 1.124 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.002 -9.653 0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.015 -11.906 1.264 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.117 -11.395 2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.435 -11.474 3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.396 -12.210 1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.103 -13.317 3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.546 -13.935 3.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.236 -15.295 2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.127 -14.322 1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.228 -13.971 2.116 1.00 0.00 H new ATOM 662 N LYS A 42 -1.348 -8.494 4.527 1.00 0.00 N ATOM 663 CA LYS A 42 -2.189 -8.823 5.673 1.00 0.00 C ATOM 664 C LYS A 42 -3.115 -7.662 6.017 1.00 0.00 C ATOM 665 O LYS A 42 -2.914 -6.537 5.560 1.00 0.00 O ATOM 666 CB LYS A 42 -1.329 -9.189 6.882 1.00 0.00 C ATOM 667 CG LYS A 42 -0.447 -8.058 7.394 1.00 0.00 C ATOM 668 CD LYS A 42 0.356 -8.490 8.613 1.00 0.00 C ATOM 669 CE LYS A 42 1.295 -7.386 9.077 1.00 0.00 C ATOM 670 NZ LYS A 42 2.129 -7.815 10.232 1.00 0.00 N ATOM 0 H LYS A 42 -1.393 -7.517 4.238 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.802 -9.684 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.982 -9.518 7.690 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.696 -10.036 6.619 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.232 -7.737 6.604 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.067 -7.199 7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.323 -8.757 9.423 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.932 -9.384 8.373 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.943 -7.090 8.252 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.713 -6.508 9.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.754 -7.035 10.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.512 -8.073 11.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.704 -8.637 9.959 1.00 0.00 H new ATOM 684 N ASP A 43 -4.130 -7.942 6.829 1.00 0.00 N ATOM 685 CA ASP A 43 -5.112 -6.931 7.203 1.00 0.00 C ATOM 686 C ASP A 43 -4.513 -5.929 8.185 1.00 0.00 C ATOM 687 O ASP A 43 -4.866 -4.749 8.177 1.00 0.00 O ATOM 688 CB ASP A 43 -6.355 -7.586 7.807 1.00 0.00 C ATOM 689 CG ASP A 43 -7.240 -8.307 6.799 1.00 0.00 C ATOM 690 OD1 ASP A 43 -7.048 -8.110 5.622 1.00 0.00 O ATOM 691 OD2 ASP A 43 -7.990 -9.164 7.203 1.00 0.00 O ATOM 0 H ASP A 43 -4.294 -8.861 7.240 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.404 -6.395 6.300 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.041 -8.298 8.571 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.946 -6.820 8.309 1.00 0.00 H new ATOM 696 N ALA A 44 -3.606 -6.407 9.031 1.00 0.00 N ATOM 697 CA ALA A 44 -3.064 -5.592 10.110 1.00 0.00 C ATOM 698 C ALA A 44 -1.900 -4.737 9.621 1.00 0.00 C ATOM 699 O ALA A 44 -1.311 -3.977 10.389 1.00 0.00 O ATOM 700 CB ALA A 44 -2.622 -6.475 11.268 1.00 0.00 C ATOM 0 H ALA A 44 -3.231 -7.355 8.989 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.852 -4.923 10.457 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.219 -5.853 12.067 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.477 -7.038 11.643 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.853 -7.167 10.925 1.00 0.00 H new ATOM 706 N ALA A 45 -1.573 -4.866 8.340 1.00 0.00 N ATOM 707 CA ALA A 45 -0.500 -4.083 7.743 1.00 0.00 C ATOM 708 C ALA A 45 -0.819 -2.593 7.778 1.00 0.00 C ATOM 709 O ALA A 45 -1.983 -2.201 7.874 1.00 0.00 O ATOM 710 CB ALA A 45 -0.249 -4.537 6.312 1.00 0.00 C ATOM 0 H ALA A 45 -2.037 -5.506 7.695 1.00 0.00 H new ATOM 0 HA ALA A 45 0.404 -4.247 8.330 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.555 -3.943 5.878 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.034 -5.590 6.309 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.157 -4.404 5.723 1.00 0.00 H new ATOM 716 N VAL A 46 0.219 -1.766 7.702 1.00 0.00 N ATOM 717 CA VAL A 46 0.068 -0.329 7.898 1.00 0.00 C ATOM 718 C VAL A 46 0.412 0.438 6.626 1.00 0.00 C ATOM 719 O VAL A 46 0.989 -0.116 5.690 1.00 0.00 O ATOM 720 CB VAL A 46 0.956 0.179 9.049 1.00 0.00 C ATOM 721 CG1 VAL A 46 0.580 -0.506 10.354 1.00 0.00 C ATOM 722 CG2 VAL A 46 2.425 -0.051 8.732 1.00 0.00 C ATOM 0 H VAL A 46 1.174 -2.067 7.506 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.977 -0.153 8.153 1.00 0.00 H new ATOM 0 HB VAL A 46 0.792 1.251 9.162 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.218 -0.135 11.156 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.462 -0.292 10.590 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.715 -1.583 10.252 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.037 0.314 9.557 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.604 -1.117 8.592 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.689 0.484 7.820 1.00 0.00 H new ATOM 732 N THR A 47 0.052 1.717 6.598 1.00 0.00 N ATOM 733 CA THR A 47 0.244 2.539 5.409 1.00 0.00 C ATOM 734 C THR A 47 1.467 3.437 5.554 1.00 0.00 C ATOM 735 O THR A 47 2.311 3.219 6.424 1.00 0.00 O ATOM 736 CB THR A 47 -0.991 3.411 5.120 1.00 0.00 C ATOM 737 OG1 THR A 47 -0.881 3.981 3.810 1.00 0.00 O ATOM 738 CG2 THR A 47 -1.106 4.529 6.145 1.00 0.00 C ATOM 0 H THR A 47 -0.374 2.206 7.385 1.00 0.00 H new ATOM 0 HA THR A 47 0.396 1.855 4.574 1.00 0.00 H new ATOM 0 HB THR A 47 -1.881 2.784 5.178 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.675 4.524 3.622 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.985 5.135 5.925 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.202 4.100 7.142 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.214 5.154 6.103 1.00 0.00 H new ATOM 746 N PHE A 48 1.558 4.448 4.698 1.00 0.00 N ATOM 747 CA PHE A 48 2.831 5.101 4.414 1.00 0.00 C ATOM 748 C PHE A 48 2.613 6.448 3.734 1.00 0.00 C ATOM 749 O PHE A 48 1.494 6.789 3.354 1.00 0.00 O ATOM 750 CB PHE A 48 3.709 4.203 3.540 1.00 0.00 C ATOM 751 CG PHE A 48 5.145 4.639 3.475 1.00 0.00 C ATOM 752 CD1 PHE A 48 5.996 4.439 4.553 1.00 0.00 C ATOM 753 CD2 PHE A 48 5.650 5.250 2.337 1.00 0.00 C ATOM 754 CE1 PHE A 48 7.316 4.839 4.495 1.00 0.00 C ATOM 755 CE2 PHE A 48 6.970 5.651 2.275 1.00 0.00 C ATOM 756 CZ PHE A 48 7.804 5.445 3.356 1.00 0.00 C ATOM 0 H PHE A 48 0.764 4.834 4.187 1.00 0.00 H new ATOM 0 HA PHE A 48 3.340 5.275 5.362 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.665 3.184 3.923 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.299 4.182 2.530 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.621 3.965 5.448 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.003 5.414 1.488 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.967 4.677 5.342 1.00 0.00 H new ATOM 0 HE2 PHE A 48 7.350 6.125 1.382 1.00 0.00 H new ATOM 0 HZ PHE A 48 8.837 5.758 3.310 1.00 0.00 H new ATOM 766 N GLU A 49 3.692 7.210 3.585 1.00 0.00 N ATOM 767 CA GLU A 49 3.627 8.502 2.912 1.00 0.00 C ATOM 768 C GLU A 49 2.998 8.364 1.529 1.00 0.00 C ATOM 769 O GLU A 49 3.396 7.526 0.719 1.00 0.00 O ATOM 770 CB GLU A 49 5.022 9.121 2.798 1.00 0.00 C ATOM 771 CG GLU A 49 5.049 10.497 2.150 1.00 0.00 C ATOM 772 CD GLU A 49 6.446 11.050 2.100 1.00 0.00 C ATOM 773 OE1 GLU A 49 7.338 10.407 2.599 1.00 0.00 O ATOM 774 OE2 GLU A 49 6.641 12.060 1.466 1.00 0.00 O ATOM 0 H GLU A 49 4.621 6.955 3.921 1.00 0.00 H new ATOM 0 HA GLU A 49 3.000 9.162 3.511 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.456 9.194 3.795 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.658 8.449 2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.644 10.434 1.140 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.406 11.177 2.709 1.00 0.00 H new ATOM 781 N PRO A 50 1.990 9.205 1.251 1.00 0.00 N ATOM 782 CA PRO A 50 1.160 9.075 0.050 1.00 0.00 C ATOM 783 C PRO A 50 1.864 9.589 -1.201 1.00 0.00 C ATOM 784 O PRO A 50 2.753 10.439 -1.121 1.00 0.00 O ATOM 785 CB PRO A 50 -0.062 9.939 0.369 1.00 0.00 C ATOM 786 CG PRO A 50 0.422 10.923 1.378 1.00 0.00 C ATOM 787 CD PRO A 50 1.437 10.194 2.213 1.00 0.00 C ATOM 0 HA PRO A 50 0.919 8.035 -0.168 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.437 10.439 -0.524 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.880 9.337 0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.867 11.792 0.893 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.400 11.287 1.993 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.207 10.865 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.981 9.710 3.076 1.00 0.00 H new ATOM 795 N THR A 51 1.463 9.070 -2.357 1.00 0.00 N ATOM 796 CA THR A 51 1.985 9.547 -3.631 1.00 0.00 C ATOM 797 C THR A 51 0.868 9.708 -4.657 1.00 0.00 C ATOM 798 O THR A 51 -0.206 9.120 -4.520 1.00 0.00 O ATOM 799 CB THR A 51 3.054 8.594 -4.198 1.00 0.00 C ATOM 800 OG1 THR A 51 2.468 7.310 -4.451 1.00 0.00 O ATOM 801 CG2 THR A 51 4.202 8.437 -3.213 1.00 0.00 C ATOM 0 H THR A 51 0.778 8.319 -2.437 1.00 0.00 H new ATOM 0 HA THR A 51 2.443 10.517 -3.439 1.00 0.00 H new ATOM 0 HB THR A 51 3.439 9.015 -5.127 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.933 7.036 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.949 7.760 -3.629 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.657 9.410 -3.027 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.824 8.028 -2.276 1.00 0.00 H new ATOM 809 N THR A 52 1.128 10.508 -5.686 1.00 0.00 N ATOM 810 CA THR A 52 0.121 10.801 -6.699 1.00 0.00 C ATOM 811 C THR A 52 0.708 10.706 -8.102 1.00 0.00 C ATOM 812 O THR A 52 1.755 11.287 -8.388 1.00 0.00 O ATOM 813 CB THR A 52 -0.488 12.202 -6.501 1.00 0.00 C ATOM 814 OG1 THR A 52 -1.066 12.295 -5.193 1.00 0.00 O ATOM 815 CG2 THR A 52 -1.561 12.470 -7.545 1.00 0.00 C ATOM 0 H THR A 52 2.027 10.965 -5.840 1.00 0.00 H new ATOM 0 HA THR A 52 -0.665 10.054 -6.586 1.00 0.00 H new ATOM 0 HB THR A 52 0.304 12.943 -6.609 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.451 13.187 -5.068 1.00 0.00 H new ATOM 0 HG21 THR A 52 -1.980 13.464 -7.389 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.122 12.413 -8.541 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.351 11.725 -7.454 1.00 0.00 H new ATOM 823 N ASN A 53 0.027 9.971 -8.974 1.00 0.00 N ATOM 824 CA ASN A 53 0.432 9.872 -10.372 1.00 0.00 C ATOM 825 C ASN A 53 -0.752 10.124 -11.301 1.00 0.00 C ATOM 826 O ASN A 53 -1.843 10.469 -10.853 1.00 0.00 O ATOM 827 CB ASN A 53 1.063 8.526 -10.674 1.00 0.00 C ATOM 828 CG ASN A 53 0.162 7.357 -10.391 1.00 0.00 C ATOM 829 OD1 ASN A 53 -1.022 7.359 -10.748 1.00 0.00 O ATOM 830 ND2 ASN A 53 0.691 6.395 -9.680 1.00 0.00 N ATOM 0 H ASN A 53 -0.808 9.435 -8.738 1.00 0.00 H new ATOM 0 HA ASN A 53 1.183 10.642 -10.549 1.00 0.00 H new ATOM 0 HB2 ASN A 53 1.357 8.500 -11.723 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.974 8.422 -10.085 1.00 0.00 H new ATOM 0 HD21 ASN A 53 0.121 5.599 -9.395 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.674 6.441 -9.411 1.00 0.00 H new ATOM 837 N ASN A 54 -0.527 9.944 -12.600 1.00 0.00 N ATOM 838 CA ASN A 54 -1.546 10.242 -13.599 1.00 0.00 C ATOM 839 C ASN A 54 -2.632 9.170 -13.603 1.00 0.00 C ATOM 840 O ASN A 54 -3.708 9.362 -14.169 1.00 0.00 O ATOM 841 CB ASN A 54 -0.942 10.385 -14.984 1.00 0.00 C ATOM 842 CG ASN A 54 -0.128 11.636 -15.163 1.00 0.00 C ATOM 843 OD1 ASN A 54 -0.290 12.617 -14.427 1.00 0.00 O ATOM 844 ND2 ASN A 54 0.689 11.636 -16.186 1.00 0.00 N ATOM 0 H ASN A 54 0.351 9.594 -12.984 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.998 11.196 -13.329 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -0.311 9.520 -15.186 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.743 10.375 -15.723 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.229 12.473 -16.407 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.786 10.799 -16.762 1.00 0.00 H new ATOM 851 N LYS A 55 -2.344 8.041 -12.964 1.00 0.00 N ATOM 852 CA LYS A 55 -3.293 6.935 -12.897 1.00 0.00 C ATOM 853 C LYS A 55 -4.128 7.012 -11.623 1.00 0.00 C ATOM 854 O LYS A 55 -5.049 6.219 -11.426 1.00 0.00 O ATOM 855 CB LYS A 55 -2.561 5.594 -12.970 1.00 0.00 C ATOM 856 CG LYS A 55 -1.813 5.356 -14.275 1.00 0.00 C ATOM 857 CD LYS A 55 -1.066 4.031 -14.250 1.00 0.00 C ATOM 858 CE LYS A 55 -0.275 3.817 -15.533 1.00 0.00 C ATOM 859 NZ LYS A 55 0.459 2.522 -15.524 1.00 0.00 N ATOM 0 H LYS A 55 -1.460 7.868 -12.485 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.964 7.014 -13.752 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.853 5.535 -12.143 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.284 4.791 -12.828 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.517 5.363 -15.107 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.109 6.170 -14.447 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.390 4.009 -13.395 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.775 3.214 -14.117 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.953 3.844 -16.386 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.434 4.635 -15.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.985 2.415 -16.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.125 2.506 -14.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.219 1.739 -15.426 1.00 0.00 H new ATOM 873 N GLY A 56 -3.801 7.970 -10.762 1.00 0.00 N ATOM 874 CA GLY A 56 -4.541 8.139 -9.525 1.00 0.00 C ATOM 875 C GLY A 56 -3.640 8.131 -8.305 1.00 0.00 C ATOM 876 O GLY A 56 -2.422 8.271 -8.423 1.00 0.00 O ATOM 0 H GLY A 56 -3.037 8.632 -10.899 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.092 9.079 -9.560 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -5.278 7.341 -9.434 1.00 0.00 H new ATOM 880 N LEU A 57 -4.239 7.967 -7.130 1.00 0.00 N ATOM 881 CA LEU A 57 -3.483 7.947 -5.883 1.00 0.00 C ATOM 882 C LEU A 57 -2.800 6.598 -5.684 1.00 0.00 C ATOM 883 O LEU A 57 -3.380 5.549 -5.964 1.00 0.00 O ATOM 884 CB LEU A 57 -4.404 8.263 -4.698 1.00 0.00 C ATOM 885 CG LEU A 57 -5.073 9.643 -4.740 1.00 0.00 C ATOM 886 CD1 LEU A 57 -6.021 9.799 -3.560 1.00 0.00 C ATOM 887 CD2 LEU A 57 -4.005 10.727 -4.721 1.00 0.00 C ATOM 0 H LEU A 57 -5.245 7.846 -7.015 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.710 8.713 -5.938 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.182 7.501 -4.650 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.825 8.186 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.653 9.738 -5.658 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.491 10.782 -3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -6.789 9.027 -3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.463 9.700 -2.629 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.481 11.707 -4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.413 10.639 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.355 10.613 -5.589 1.00 0.00 H new ATOM 899 N SER A 58 -1.565 6.633 -5.194 1.00 0.00 N ATOM 900 CA SER A 58 -0.744 5.430 -5.104 1.00 0.00 C ATOM 901 C SER A 58 0.171 5.487 -3.886 1.00 0.00 C ATOM 902 O SER A 58 0.242 6.504 -3.194 1.00 0.00 O ATOM 903 CB SER A 58 0.069 5.256 -6.372 1.00 0.00 C ATOM 904 OG SER A 58 1.009 6.282 -6.540 1.00 0.00 O ATOM 0 H SER A 58 -1.111 7.480 -4.853 1.00 0.00 H new ATOM 0 HA SER A 58 -1.404 4.570 -4.990 1.00 0.00 H new ATOM 0 HB2 SER A 58 0.583 4.295 -6.344 1.00 0.00 H new ATOM 0 HB3 SER A 58 -0.601 5.234 -7.232 1.00 0.00 H new ATOM 0 HG SER A 58 1.413 6.500 -5.674 1.00 0.00 H new ATOM 910 N ALA A 59 0.871 4.388 -3.628 1.00 0.00 N ATOM 911 CA ALA A 59 1.799 4.318 -2.505 1.00 0.00 C ATOM 912 C ALA A 59 3.138 3.728 -2.934 1.00 0.00 C ATOM 913 O ALA A 59 3.186 2.740 -3.667 1.00 0.00 O ATOM 914 CB ALA A 59 1.197 3.497 -1.373 1.00 0.00 C ATOM 0 H ALA A 59 0.814 3.533 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 59 1.976 5.333 -2.149 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.900 3.453 -0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.269 3.962 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.990 2.487 -1.726 1.00 0.00 H new ATOM 920 N TYR A 60 4.223 4.340 -2.473 1.00 0.00 N ATOM 921 CA TYR A 60 5.563 3.849 -2.774 1.00 0.00 C ATOM 922 C TYR A 60 6.381 3.680 -1.498 1.00 0.00 C ATOM 923 O TYR A 60 6.113 4.328 -0.486 1.00 0.00 O ATOM 924 CB TYR A 60 6.280 4.797 -3.738 1.00 0.00 C ATOM 925 CG TYR A 60 5.843 4.653 -5.179 1.00 0.00 C ATOM 926 CD1 TYR A 60 4.685 5.265 -5.636 1.00 0.00 C ATOM 927 CD2 TYR A 60 6.591 3.908 -6.077 1.00 0.00 C ATOM 928 CE1 TYR A 60 4.281 5.136 -6.951 1.00 0.00 C ATOM 929 CE2 TYR A 60 6.198 3.773 -7.394 1.00 0.00 C ATOM 930 CZ TYR A 60 5.041 4.388 -7.828 1.00 0.00 C ATOM 931 OH TYR A 60 4.646 4.258 -9.139 1.00 0.00 O ATOM 0 H TYR A 60 4.201 5.177 -1.890 1.00 0.00 H new ATOM 0 HA TYR A 60 5.464 2.874 -3.251 1.00 0.00 H new ATOM 0 HB2 TYR A 60 6.107 5.824 -3.417 1.00 0.00 H new ATOM 0 HB3 TYR A 60 7.354 4.620 -3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.089 5.852 -4.953 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.497 3.425 -5.741 1.00 0.00 H new ATOM 0 HE1 TYR A 60 3.376 5.617 -7.291 1.00 0.00 H new ATOM 0 HE2 TYR A 60 6.793 3.189 -8.081 1.00 0.00 H new ATOM 0 HH TYR A 60 5.261 4.756 -9.717 1.00 0.00 H new ATOM 941 N ALA A 61 7.380 2.806 -1.554 1.00 0.00 N ATOM 942 CA ALA A 61 8.304 2.630 -0.440 1.00 0.00 C ATOM 943 C ALA A 61 7.556 2.311 0.849 1.00 0.00 C ATOM 944 O ALA A 61 7.840 2.883 1.902 1.00 0.00 O ATOM 945 CB ALA A 61 9.159 3.875 -0.262 1.00 0.00 C ATOM 0 H ALA A 61 7.570 2.209 -2.359 1.00 0.00 H new ATOM 0 HA ALA A 61 8.954 1.786 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 61 9.844 3.730 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 61 9.730 4.057 -1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 61 8.516 4.732 -0.059 1.00 0.00 H new ATOM 951 N VAL A 62 6.595 1.395 0.760 1.00 0.00 N ATOM 952 CA VAL A 62 5.743 1.069 1.896 1.00 0.00 C ATOM 953 C VAL A 62 6.454 0.135 2.868 1.00 0.00 C ATOM 954 O VAL A 62 6.970 -0.912 2.475 1.00 0.00 O ATOM 955 CB VAL A 62 4.423 0.417 1.443 1.00 0.00 C ATOM 956 CG1 VAL A 62 3.599 -0.010 2.650 1.00 0.00 C ATOM 957 CG2 VAL A 62 3.628 1.374 0.569 1.00 0.00 C ATOM 0 H VAL A 62 6.388 0.867 -0.088 1.00 0.00 H new ATOM 0 HA VAL A 62 5.518 2.009 2.400 1.00 0.00 H new ATOM 0 HB VAL A 62 4.661 -0.470 0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 62 2.670 -0.469 2.312 1.00 0.00 H new ATOM 0 HG12 VAL A 62 4.165 -0.730 3.241 1.00 0.00 H new ATOM 0 HG13 VAL A 62 3.371 0.863 3.262 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.699 0.896 0.258 1.00 0.00 H new ATOM 0 HG22 VAL A 62 3.400 2.278 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 62 4.214 1.634 -0.312 1.00 0.00 H new ATOM 967 N LYS A 63 6.477 0.518 4.139 1.00 0.00 N ATOM 968 CA LYS A 63 7.150 -0.271 5.165 1.00 0.00 C ATOM 969 C LYS A 63 6.234 -0.497 6.364 1.00 0.00 C ATOM 970 O LYS A 63 5.450 0.378 6.733 1.00 0.00 O ATOM 971 CB LYS A 63 8.443 0.413 5.610 1.00 0.00 C ATOM 972 CG LYS A 63 8.235 1.694 6.408 1.00 0.00 C ATOM 973 CD LYS A 63 9.563 2.306 6.828 1.00 0.00 C ATOM 974 CE LYS A 63 9.356 3.497 7.753 1.00 0.00 C ATOM 975 NZ LYS A 63 10.646 4.125 8.148 1.00 0.00 N ATOM 0 H LYS A 63 6.037 1.371 4.485 1.00 0.00 H new ATOM 0 HA LYS A 63 7.399 -1.241 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 63 9.021 -0.287 6.214 1.00 0.00 H new ATOM 0 HB3 LYS A 63 9.041 0.642 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 63 7.675 2.412 5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 63 7.635 1.481 7.292 1.00 0.00 H new ATOM 0 HD2 LYS A 63 10.170 1.553 7.331 1.00 0.00 H new ATOM 0 HD3 LYS A 63 10.116 2.622 5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 63 8.729 4.237 7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 63 8.821 3.174 8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 10.461 4.932 8.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 11.235 3.426 8.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 11.145 4.457 7.298 1.00 0.00 H new ATOM 989 N VAL A 64 6.340 -1.675 6.970 1.00 0.00 N ATOM 990 CA VAL A 64 5.501 -2.027 8.110 1.00 0.00 C ATOM 991 C VAL A 64 6.221 -1.758 9.426 1.00 0.00 C ATOM 992 O VAL A 64 7.362 -2.177 9.619 1.00 0.00 O ATOM 993 CB VAL A 64 5.073 -3.506 8.062 1.00 0.00 C ATOM 994 CG1 VAL A 64 4.275 -3.870 9.305 1.00 0.00 C ATOM 995 CG2 VAL A 64 4.259 -3.784 6.807 1.00 0.00 C ATOM 0 H VAL A 64 6.999 -2.402 6.691 1.00 0.00 H new ATOM 0 HA VAL A 64 4.611 -1.400 8.051 1.00 0.00 H new ATOM 0 HB VAL A 64 5.971 -4.124 8.035 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.981 -4.918 9.254 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.888 -3.708 10.191 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.384 -3.245 9.361 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.965 -4.833 6.789 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.367 -3.157 6.805 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.861 -3.561 5.926 1.00 0.00 H new ATOM 1005 N VAL A 65 5.546 -1.056 10.330 1.00 0.00 N ATOM 1006 CA VAL A 65 6.162 -0.624 11.579 1.00 0.00 C ATOM 1007 C VAL A 65 5.811 -1.570 12.721 1.00 0.00 C ATOM 1008 O VAL A 65 4.762 -2.213 12.728 1.00 0.00 O ATOM 1009 CB VAL A 65 5.733 0.806 11.958 1.00 0.00 C ATOM 1010 CG1 VAL A 65 6.078 1.780 10.842 1.00 0.00 C ATOM 1011 CG2 VAL A 65 4.243 0.852 12.261 1.00 0.00 C ATOM 0 H VAL A 65 4.572 -0.774 10.221 1.00 0.00 H new ATOM 0 HA VAL A 65 7.240 -0.637 11.418 1.00 0.00 H new ATOM 0 HB VAL A 65 6.278 1.102 12.855 1.00 0.00 H new ATOM 0 HG11 VAL A 65 5.768 2.785 11.127 1.00 0.00 H new ATOM 0 HG12 VAL A 65 7.154 1.768 10.668 1.00 0.00 H new ATOM 0 HG13 VAL A 65 5.560 1.486 9.929 1.00 0.00 H new ATOM 0 HG21 VAL A 65 3.957 1.870 12.527 1.00 0.00 H new ATOM 0 HG22 VAL A 65 3.683 0.536 11.381 1.00 0.00 H new ATOM 0 HG23 VAL A 65 4.020 0.183 13.093 1.00 0.00 H new