USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 417 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 49 MET CE :methyl -149:sc= -1.66 (180deg=-0.725) USER MOD Set 1.2: A 64 CYS SG : rot 180:sc= -2.28 USER MOD Single : A 27 MET CE :methyl 145:sc= 0 (180deg=-1.05) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 165:sc= 1.23 (180deg=1.15) USER MOD Single : A 34 ASN : amide:sc= -4.66! C(o=-4.7!,f=-11!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 1.28 USER MOD Single : A 41 TYR OH : rot 164:sc= -0.729 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0514 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.232 X(o=-0.23,f=-0.23) USER MOD Single : A 50 GLN : amide:sc= -1.37 K(o=-1.4,f=-0.11) USER MOD Single : A 51 THR OG1 : rot 72:sc= 1.05 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc=-0.000538 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -1.09 K(o=-1.1,f=-7.5!) USER MOD Single : A 77 SER OG : rot 160:sc= -0.154 USER MOD Single : A 78 LYS NZ :NH3+ -161:sc= 1.1 (180deg=0.475) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 26 -2.158 4.013 -12.241 1.00 0.00 N ATOM 16 CA VAL A 26 -1.623 4.432 -10.952 1.00 0.00 C ATOM 17 C VAL A 26 -1.021 3.251 -10.197 1.00 0.00 C ATOM 18 O VAL A 26 -1.741 2.460 -9.589 1.00 0.00 O ATOM 19 CB VAL A 26 -2.709 5.083 -10.074 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.095 5.673 -8.813 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.461 6.150 -10.857 1.00 0.00 C ATOM 0 HA VAL A 26 -0.845 5.166 -11.159 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.420 4.312 -9.778 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.878 6.128 -8.206 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.606 4.883 -8.242 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.361 6.431 -9.086 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.224 6.598 -10.221 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.763 6.920 -11.185 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.935 5.696 -11.727 1.00 0.00 H new ATOM 31 N MET A 27 0.303 3.142 -10.235 1.00 0.00 N ATOM 32 CA MET A 27 0.997 2.060 -9.546 1.00 0.00 C ATOM 33 C MET A 27 1.220 2.416 -8.081 1.00 0.00 C ATOM 34 O MET A 27 1.530 3.561 -7.751 1.00 0.00 O ATOM 35 CB MET A 27 2.334 1.764 -10.226 1.00 0.00 C ATOM 36 CG MET A 27 2.225 1.580 -11.732 1.00 0.00 C ATOM 37 SD MET A 27 0.970 0.372 -12.200 1.00 0.00 S ATOM 38 CE MET A 27 1.960 -1.115 -12.323 1.00 0.00 C ATOM 0 H MET A 27 0.915 3.787 -10.734 1.00 0.00 H new ATOM 0 HA MET A 27 0.374 1.167 -9.596 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.026 2.580 -10.017 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.763 0.862 -9.789 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.990 2.539 -12.194 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.191 1.264 -12.126 1.00 0.00 H new ATOM 0 HE1 MET A 27 1.373 -1.971 -11.990 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.265 -1.264 -13.359 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.845 -1.016 -11.695 1.00 0.00 H new ATOM 48 N TRP A 28 1.056 1.433 -7.204 1.00 0.00 N ATOM 49 CA TRP A 28 1.234 1.655 -5.774 1.00 0.00 C ATOM 50 C TRP A 28 2.284 0.713 -5.195 1.00 0.00 C ATOM 51 O TRP A 28 2.919 -0.050 -5.920 1.00 0.00 O ATOM 52 CB TRP A 28 -0.097 1.462 -5.044 1.00 0.00 C ATOM 53 CG TRP A 28 -1.086 2.553 -5.320 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.750 2.774 -6.491 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.521 3.569 -4.410 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.572 3.868 -6.367 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.449 4.374 -5.099 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.217 3.878 -3.081 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.073 5.467 -4.504 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.839 4.963 -2.492 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.758 5.746 -3.203 1.00 0.00 C ATOM 0 H TRP A 28 0.801 0.478 -7.456 1.00 0.00 H new ATOM 0 HA TRP A 28 1.580 2.679 -5.632 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.530 0.506 -5.338 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.089 1.412 -3.971 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.645 2.177 -7.385 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.175 4.243 -7.099 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.510 3.280 -2.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.781 6.073 -5.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.613 5.212 -1.466 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.227 6.587 -2.714 1.00 0.00 H new ATOM 72 N GLU A 29 2.454 0.777 -3.879 1.00 0.00 N ATOM 73 CA GLU A 29 3.417 -0.064 -3.180 1.00 0.00 C ATOM 74 C GLU A 29 2.935 -0.336 -1.759 1.00 0.00 C ATOM 75 O GLU A 29 2.086 0.386 -1.243 1.00 0.00 O ATOM 76 CB GLU A 29 4.791 0.608 -3.140 1.00 0.00 C ATOM 77 CG GLU A 29 4.745 2.065 -2.709 1.00 0.00 C ATOM 78 CD GLU A 29 5.980 2.482 -1.933 1.00 0.00 C ATOM 79 OE1 GLU A 29 5.977 2.339 -0.692 1.00 0.00 O ATOM 80 OE2 GLU A 29 6.948 2.951 -2.566 1.00 0.00 O ATOM 0 H GLU A 29 1.932 1.408 -3.271 1.00 0.00 H new ATOM 0 HA GLU A 29 3.506 -1.008 -3.718 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.436 0.056 -2.456 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.246 0.545 -4.129 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.643 2.698 -3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.861 2.231 -2.094 1.00 0.00 H new ATOM 87 N TYR A 30 3.476 -1.373 -1.129 1.00 0.00 N ATOM 88 CA TYR A 30 3.089 -1.717 0.234 1.00 0.00 C ATOM 89 C TYR A 30 4.273 -2.284 1.018 1.00 0.00 C ATOM 90 O TYR A 30 5.059 -3.076 0.492 1.00 0.00 O ATOM 91 CB TYR A 30 1.926 -2.718 0.227 1.00 0.00 C ATOM 92 CG TYR A 30 2.345 -4.159 0.020 1.00 0.00 C ATOM 93 CD1 TYR A 30 2.859 -4.910 1.069 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.223 -4.767 -1.223 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.242 -6.225 0.886 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.602 -6.082 -1.414 1.00 0.00 C ATOM 97 CZ TYR A 30 3.111 -6.806 -0.357 1.00 0.00 C ATOM 98 OH TYR A 30 3.489 -8.116 -0.544 1.00 0.00 O ATOM 0 H TYR A 30 4.180 -1.987 -1.538 1.00 0.00 H new ATOM 0 HA TYR A 30 2.762 -0.803 0.729 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.389 -2.640 1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.226 -2.439 -0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.961 -4.458 2.045 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.825 -4.203 -2.054 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.642 -6.794 1.712 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.500 -6.540 -2.387 1.00 0.00 H new ATOM 0 HH TYR A 30 3.331 -8.372 -1.477 1.00 0.00 H new ATOM 108 N LYS A 31 4.386 -1.878 2.278 1.00 0.00 N ATOM 109 CA LYS A 31 5.460 -2.347 3.145 1.00 0.00 C ATOM 110 C LYS A 31 4.889 -2.871 4.458 1.00 0.00 C ATOM 111 O LYS A 31 4.172 -2.158 5.162 1.00 0.00 O ATOM 112 CB LYS A 31 6.463 -1.223 3.418 1.00 0.00 C ATOM 113 CG LYS A 31 7.601 -1.628 4.341 1.00 0.00 C ATOM 114 CD LYS A 31 8.355 -0.414 4.858 1.00 0.00 C ATOM 115 CE LYS A 31 9.364 0.091 3.840 1.00 0.00 C ATOM 116 NZ LYS A 31 9.794 1.488 4.127 1.00 0.00 N ATOM 0 H LYS A 31 3.744 -1.222 2.723 1.00 0.00 H new ATOM 0 HA LYS A 31 5.980 -3.159 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.880 -0.882 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.935 -0.376 3.857 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.204 -2.197 5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.288 -2.285 3.807 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.648 0.381 5.096 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.869 -0.671 5.784 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.236 -0.564 3.838 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.927 0.044 2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.651 1.707 3.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.035 2.147 3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.996 1.587 5.142 1.00 0.00 H new ATOM 130 N TRP A 32 5.205 -4.121 4.782 1.00 0.00 N ATOM 131 CA TRP A 32 4.717 -4.741 6.008 1.00 0.00 C ATOM 132 C TRP A 32 5.097 -3.909 7.229 1.00 0.00 C ATOM 133 O TRP A 32 4.262 -3.637 8.092 1.00 0.00 O ATOM 134 CB TRP A 32 5.281 -6.155 6.149 1.00 0.00 C ATOM 135 CG TRP A 32 4.663 -7.142 5.205 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.304 -7.859 4.236 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.284 -7.525 5.144 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.407 -8.665 3.575 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.162 -8.478 4.114 1.00 0.00 C ATOM 140 CE3 TRP A 32 2.141 -7.155 5.859 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.943 -9.064 3.785 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.932 -7.739 5.530 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.842 -8.685 4.501 1.00 0.00 C ATOM 0 H TRP A 32 5.797 -4.725 4.212 1.00 0.00 H new ATOM 0 HA TRP A 32 3.630 -4.793 5.949 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.357 -6.127 5.979 1.00 0.00 H new ATOM 0 HB3 TRP A 32 5.128 -6.498 7.172 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.361 -7.802 4.020 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.632 -9.299 2.808 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.201 -6.426 6.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 1.870 -9.793 2.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.042 -7.461 6.075 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.117 -9.124 4.269 1.00 0.00 H new ATOM 154 N GLU A 33 6.361 -3.509 7.294 1.00 0.00 N ATOM 155 CA GLU A 33 6.851 -2.709 8.410 1.00 0.00 C ATOM 156 C GLU A 33 6.888 -1.230 8.042 1.00 0.00 C ATOM 157 O GLU A 33 6.590 -0.854 6.909 1.00 0.00 O ATOM 158 CB GLU A 33 8.243 -3.183 8.831 1.00 0.00 C ATOM 159 CG GLU A 33 8.238 -4.054 10.078 1.00 0.00 C ATOM 160 CD GLU A 33 9.634 -4.335 10.599 1.00 0.00 C ATOM 161 OE1 GLU A 33 10.388 -5.061 9.918 1.00 0.00 O ATOM 162 OE2 GLU A 33 9.974 -3.827 11.689 1.00 0.00 O ATOM 0 H GLU A 33 7.065 -3.725 6.588 1.00 0.00 H new ATOM 0 HA GLU A 33 6.166 -2.837 9.248 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.691 -3.742 8.009 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.876 -2.313 9.008 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.655 -3.563 10.857 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.741 -4.998 9.855 1.00 0.00 H new ATOM 169 N ASN A 34 7.253 -0.395 9.009 1.00 0.00 N ATOM 170 CA ASN A 34 7.328 1.045 8.789 1.00 0.00 C ATOM 171 C ASN A 34 8.743 1.558 9.033 1.00 0.00 C ATOM 172 O ASN A 34 8.935 2.633 9.603 1.00 0.00 O ATOM 173 CB ASN A 34 6.341 1.772 9.704 1.00 0.00 C ATOM 174 CG ASN A 34 4.957 1.153 9.671 1.00 0.00 C ATOM 175 OD1 ASN A 34 4.719 0.176 8.962 1.00 0.00 O ATOM 176 ND2 ASN A 34 4.036 1.721 10.441 1.00 0.00 N ATOM 0 H ASN A 34 7.502 -0.691 9.953 1.00 0.00 H new ATOM 0 HA ASN A 34 7.064 1.245 7.751 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.719 1.756 10.726 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.275 2.818 9.405 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.087 1.348 10.460 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.278 2.530 11.013 1.00 0.00 H new ATOM 183 N THR A 35 9.731 0.781 8.601 1.00 0.00 N ATOM 184 CA THR A 35 11.129 1.155 8.776 1.00 0.00 C ATOM 185 C THR A 35 11.743 1.603 7.455 1.00 0.00 C ATOM 186 O THR A 35 11.101 1.544 6.406 1.00 0.00 O ATOM 187 CB THR A 35 11.931 -0.021 9.341 1.00 0.00 C ATOM 188 OG1 THR A 35 12.392 -0.864 8.301 1.00 0.00 O ATOM 189 CG2 THR A 35 11.143 -0.877 10.305 1.00 0.00 C ATOM 0 H THR A 35 9.589 -0.111 8.127 1.00 0.00 H new ATOM 0 HA THR A 35 11.166 1.987 9.480 1.00 0.00 H new ATOM 0 HB THR A 35 12.763 0.434 9.879 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.903 -1.607 8.685 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.772 -1.691 10.666 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.816 -0.269 11.148 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.272 -1.290 9.797 1.00 0.00 H new ATOM 197 N GLY A 36 12.997 2.035 7.514 1.00 0.00 N ATOM 198 CA GLY A 36 13.688 2.469 6.316 1.00 0.00 C ATOM 199 C GLY A 36 14.433 1.332 5.639 1.00 0.00 C ATOM 200 O GLY A 36 15.032 1.518 4.580 1.00 0.00 O ATOM 0 H GLY A 36 13.547 2.092 8.371 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.968 2.896 5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.392 3.261 6.572 1.00 0.00 H new ATOM 204 N ASP A 37 14.396 0.151 6.256 1.00 0.00 N ATOM 205 CA ASP A 37 15.071 -1.019 5.710 1.00 0.00 C ATOM 206 C ASP A 37 14.062 -2.073 5.260 1.00 0.00 C ATOM 207 O ASP A 37 14.356 -2.888 4.384 1.00 0.00 O ATOM 208 CB ASP A 37 16.021 -1.618 6.749 1.00 0.00 C ATOM 209 CG ASP A 37 17.259 -2.223 6.119 1.00 0.00 C ATOM 210 OD1 ASP A 37 17.122 -2.923 5.094 1.00 0.00 O ATOM 211 OD2 ASP A 37 18.367 -1.998 6.650 1.00 0.00 O ATOM 0 H ASP A 37 13.905 -0.018 7.134 1.00 0.00 H new ATOM 0 HA ASP A 37 15.647 -0.700 4.841 1.00 0.00 H new ATOM 0 HB2 ASP A 37 16.318 -0.843 7.455 1.00 0.00 H new ATOM 0 HB3 ASP A 37 15.495 -2.384 7.319 1.00 0.00 H new ATOM 216 N ALA A 38 12.872 -2.055 5.865 1.00 0.00 N ATOM 217 CA ALA A 38 11.820 -3.012 5.524 1.00 0.00 C ATOM 218 C ALA A 38 11.707 -3.202 4.014 1.00 0.00 C ATOM 219 O ALA A 38 12.113 -2.338 3.237 1.00 0.00 O ATOM 220 CB ALA A 38 10.486 -2.551 6.097 1.00 0.00 C ATOM 0 H ALA A 38 12.614 -1.388 6.593 1.00 0.00 H new ATOM 0 HA ALA A 38 12.086 -3.974 5.963 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.710 -3.271 5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.562 -2.476 7.182 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.230 -1.576 5.683 1.00 0.00 H new ATOM 226 N GLU A 39 11.150 -4.338 3.603 1.00 0.00 N ATOM 227 CA GLU A 39 10.984 -4.638 2.188 1.00 0.00 C ATOM 228 C GLU A 39 10.212 -3.527 1.489 1.00 0.00 C ATOM 229 O GLU A 39 9.845 -2.526 2.107 1.00 0.00 O ATOM 230 CB GLU A 39 10.256 -5.972 2.009 1.00 0.00 C ATOM 231 CG GLU A 39 11.134 -7.184 2.277 1.00 0.00 C ATOM 232 CD GLU A 39 10.430 -8.242 3.104 1.00 0.00 C ATOM 233 OE1 GLU A 39 9.405 -8.779 2.634 1.00 0.00 O ATOM 234 OE2 GLU A 39 10.903 -8.534 4.222 1.00 0.00 O ATOM 0 H GLU A 39 10.807 -5.064 4.231 1.00 0.00 H new ATOM 0 HA GLU A 39 11.974 -4.711 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.397 -6.001 2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.869 -6.032 0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.447 -7.619 1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.039 -6.865 2.795 1.00 0.00 H new ATOM 241 N LEU A 40 9.968 -3.707 0.200 1.00 0.00 N ATOM 242 CA LEU A 40 9.239 -2.717 -0.582 1.00 0.00 C ATOM 243 C LEU A 40 8.552 -3.362 -1.780 1.00 0.00 C ATOM 244 O LEU A 40 9.098 -3.392 -2.882 1.00 0.00 O ATOM 245 CB LEU A 40 10.184 -1.610 -1.053 1.00 0.00 C ATOM 246 CG LEU A 40 9.590 -0.201 -1.034 1.00 0.00 C ATOM 247 CD1 LEU A 40 8.339 -0.139 -1.896 1.00 0.00 C ATOM 248 CD2 LEU A 40 9.277 0.225 0.392 1.00 0.00 C ATOM 0 H LEU A 40 10.263 -4.528 -0.328 1.00 0.00 H new ATOM 0 HA LEU A 40 8.472 -2.281 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 40 11.074 -1.621 -0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.508 -1.838 -2.068 1.00 0.00 H new ATOM 0 HG LEU A 40 10.326 0.489 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.930 0.871 -1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.591 -0.403 -2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.598 -0.841 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.855 1.230 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.558 -0.468 0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 40 10.193 0.219 0.983 1.00 0.00 H new ATOM 260 N TYR A 41 7.344 -3.868 -1.556 1.00 0.00 N ATOM 261 CA TYR A 41 6.572 -4.503 -2.617 1.00 0.00 C ATOM 262 C TYR A 41 5.310 -3.702 -2.897 1.00 0.00 C ATOM 263 O TYR A 41 5.118 -2.627 -2.335 1.00 0.00 O ATOM 264 CB TYR A 41 6.200 -5.933 -2.227 1.00 0.00 C ATOM 265 CG TYR A 41 7.364 -6.745 -1.704 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.612 -6.677 -2.309 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.213 -7.579 -0.603 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.677 -7.417 -1.832 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.273 -8.322 -0.121 1.00 0.00 C ATOM 270 CZ TYR A 41 9.502 -8.239 -0.738 1.00 0.00 C ATOM 271 OH TYR A 41 10.560 -8.977 -0.260 1.00 0.00 O ATOM 0 H TYR A 41 6.878 -3.851 -0.649 1.00 0.00 H new ATOM 0 HA TYR A 41 7.185 -4.533 -3.518 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.420 -5.901 -1.466 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.777 -6.438 -3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 41 8.753 -6.035 -3.166 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.251 -7.647 -0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.642 -7.352 -2.313 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.139 -8.965 0.736 1.00 0.00 H new ATOM 0 HH TYR A 41 10.354 -9.296 0.643 1.00 0.00 H new ATOM 281 N GLY A 42 4.449 -4.229 -3.760 1.00 0.00 N ATOM 282 CA GLY A 42 3.215 -3.545 -4.077 1.00 0.00 C ATOM 283 C GLY A 42 3.203 -2.817 -5.419 1.00 0.00 C ATOM 284 O GLY A 42 2.154 -2.304 -5.807 1.00 0.00 O ATOM 0 H GLY A 42 4.585 -5.117 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.403 -4.272 -4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.005 -2.823 -3.288 1.00 0.00 H new ATOM 288 N PRO A 43 4.331 -2.739 -6.165 1.00 0.00 N ATOM 289 CA PRO A 43 4.365 -2.043 -7.457 1.00 0.00 C ATOM 290 C PRO A 43 3.129 -2.309 -8.315 1.00 0.00 C ATOM 291 O PRO A 43 2.770 -1.498 -9.168 1.00 0.00 O ATOM 292 CB PRO A 43 5.610 -2.617 -8.124 1.00 0.00 C ATOM 293 CG PRO A 43 6.528 -2.924 -6.994 1.00 0.00 C ATOM 294 CD PRO A 43 5.656 -3.300 -5.824 1.00 0.00 C ATOM 0 HA PRO A 43 4.381 -0.960 -7.331 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.375 -3.512 -8.700 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.056 -1.902 -8.815 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.203 -3.740 -7.253 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.149 -2.061 -6.753 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.609 -4.381 -5.693 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.038 -2.882 -4.892 1.00 0.00 H new ATOM 302 N PHE A 44 2.486 -3.451 -8.081 1.00 0.00 N ATOM 303 CA PHE A 44 1.284 -3.837 -8.824 1.00 0.00 C ATOM 304 C PHE A 44 0.337 -2.651 -9.003 1.00 0.00 C ATOM 305 O PHE A 44 0.473 -1.623 -8.337 1.00 0.00 O ATOM 306 CB PHE A 44 0.547 -4.979 -8.112 1.00 0.00 C ATOM 307 CG PHE A 44 1.453 -5.933 -7.381 1.00 0.00 C ATOM 308 CD1 PHE A 44 2.027 -7.009 -8.039 1.00 0.00 C ATOM 309 CD2 PHE A 44 1.732 -5.746 -6.038 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.862 -7.882 -7.366 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.566 -6.614 -5.361 1.00 0.00 C ATOM 312 CZ PHE A 44 3.132 -7.684 -6.025 1.00 0.00 C ATOM 0 H PHE A 44 2.778 -4.130 -7.379 1.00 0.00 H new ATOM 0 HA PHE A 44 1.606 -4.177 -9.808 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.162 -4.553 -7.403 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.033 -5.537 -8.847 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.820 -7.167 -9.087 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.292 -4.911 -5.513 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.303 -8.718 -7.888 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.775 -6.456 -4.313 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.784 -8.365 -5.498 1.00 0.00 H new ATOM 322 N THR A 45 -0.624 -2.805 -9.909 1.00 0.00 N ATOM 323 CA THR A 45 -1.595 -1.752 -10.181 1.00 0.00 C ATOM 324 C THR A 45 -2.460 -1.482 -8.957 1.00 0.00 C ATOM 325 O THR A 45 -2.762 -2.393 -8.188 1.00 0.00 O ATOM 326 CB THR A 45 -2.479 -2.143 -11.367 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.412 -3.141 -10.990 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.696 -2.671 -12.549 1.00 0.00 C ATOM 0 H THR A 45 -0.751 -3.649 -10.467 1.00 0.00 H new ATOM 0 HA THR A 45 -1.049 -0.841 -10.426 1.00 0.00 H new ATOM 0 HB THR A 45 -2.983 -1.224 -11.667 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.969 -3.376 -11.761 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.383 -2.929 -13.355 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.001 -1.906 -12.896 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.139 -3.558 -12.249 1.00 0.00 H new ATOM 336 N SER A 46 -2.867 -0.224 -8.786 1.00 0.00 N ATOM 337 CA SER A 46 -3.712 0.157 -7.657 1.00 0.00 C ATOM 338 C SER A 46 -4.870 -0.823 -7.512 1.00 0.00 C ATOM 339 O SER A 46 -5.360 -1.074 -6.410 1.00 0.00 O ATOM 340 CB SER A 46 -4.251 1.577 -7.848 1.00 0.00 C ATOM 341 OG SER A 46 -5.313 1.598 -8.785 1.00 0.00 O ATOM 0 H SER A 46 -2.626 0.544 -9.412 1.00 0.00 H new ATOM 0 HA SER A 46 -3.109 0.130 -6.750 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.598 1.969 -6.892 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.448 2.231 -8.189 1.00 0.00 H new ATOM 0 HG SER A 46 -5.641 2.516 -8.888 1.00 0.00 H new ATOM 347 N ALA A 47 -5.291 -1.383 -8.641 1.00 0.00 N ATOM 348 CA ALA A 47 -6.376 -2.348 -8.665 1.00 0.00 C ATOM 349 C ALA A 47 -5.988 -3.611 -7.908 1.00 0.00 C ATOM 350 O ALA A 47 -6.753 -4.119 -7.087 1.00 0.00 O ATOM 351 CB ALA A 47 -6.735 -2.681 -10.104 1.00 0.00 C ATOM 0 H ALA A 47 -4.891 -1.181 -9.557 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.246 -1.912 -8.173 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.549 -3.405 -10.118 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.048 -1.773 -10.620 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.865 -3.103 -10.608 1.00 0.00 H new ATOM 357 N GLN A 48 -4.789 -4.112 -8.188 1.00 0.00 N ATOM 358 CA GLN A 48 -4.291 -5.315 -7.534 1.00 0.00 C ATOM 359 C GLN A 48 -4.018 -5.058 -6.056 1.00 0.00 C ATOM 360 O GLN A 48 -4.074 -5.973 -5.232 1.00 0.00 O ATOM 361 CB GLN A 48 -3.014 -5.801 -8.226 1.00 0.00 C ATOM 362 CG GLN A 48 -2.760 -7.290 -8.056 1.00 0.00 C ATOM 363 CD GLN A 48 -3.844 -8.142 -8.687 1.00 0.00 C ATOM 364 OE1 GLN A 48 -3.962 -8.212 -9.910 1.00 0.00 O ATOM 365 NE2 GLN A 48 -4.643 -8.796 -7.852 1.00 0.00 N ATOM 0 H GLN A 48 -4.144 -3.702 -8.864 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.056 -6.087 -7.612 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.077 -5.570 -9.290 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.163 -5.248 -7.829 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.798 -7.544 -8.501 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.691 -7.524 -6.994 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.509 -8.709 -6.845 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.391 -9.385 -8.218 1.00 0.00 H new ATOM 374 N MET A 49 -3.734 -3.804 -5.726 1.00 0.00 N ATOM 375 CA MET A 49 -3.463 -3.422 -4.346 1.00 0.00 C ATOM 376 C MET A 49 -4.733 -3.510 -3.514 1.00 0.00 C ATOM 377 O MET A 49 -4.758 -4.154 -2.466 1.00 0.00 O ATOM 378 CB MET A 49 -2.890 -2.004 -4.282 1.00 0.00 C ATOM 379 CG MET A 49 -1.370 -1.953 -4.295 1.00 0.00 C ATOM 380 SD MET A 49 -0.622 -2.934 -2.978 1.00 0.00 S ATOM 381 CE MET A 49 -1.540 -2.352 -1.554 1.00 0.00 C ATOM 0 H MET A 49 -3.685 -3.035 -6.394 1.00 0.00 H new ATOM 0 HA MET A 49 -2.726 -4.113 -3.938 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.270 -1.430 -5.127 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.253 -1.517 -3.377 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.008 -2.312 -5.258 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.046 -0.917 -4.198 1.00 0.00 H new ATOM 0 HE1 MET A 49 -0.906 -2.398 -0.669 1.00 0.00 H new ATOM 0 HE2 MET A 49 -1.856 -1.322 -1.721 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.417 -2.981 -1.405 1.00 0.00 H new ATOM 391 N GLN A 50 -5.792 -2.865 -3.992 1.00 0.00 N ATOM 392 CA GLN A 50 -7.069 -2.882 -3.294 1.00 0.00 C ATOM 393 C GLN A 50 -7.588 -4.313 -3.179 1.00 0.00 C ATOM 394 O GLN A 50 -8.292 -4.655 -2.230 1.00 0.00 O ATOM 395 CB GLN A 50 -8.085 -1.982 -4.013 1.00 0.00 C ATOM 396 CG GLN A 50 -8.838 -2.662 -5.152 1.00 0.00 C ATOM 397 CD GLN A 50 -10.285 -2.963 -4.804 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.163 -2.911 -5.664 1.00 0.00 O ATOM 399 NE2 GLN A 50 -10.543 -3.282 -3.538 1.00 0.00 N ATOM 0 H GLN A 50 -5.790 -2.326 -4.858 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.926 -2.490 -2.287 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.808 -1.617 -3.283 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.563 -1.111 -4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.807 -2.023 -6.035 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.331 -3.591 -5.413 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.786 -3.314 -2.856 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.498 -3.495 -3.250 1.00 0.00 H new ATOM 408 N THR A 51 -7.223 -5.146 -4.152 1.00 0.00 N ATOM 409 CA THR A 51 -7.640 -6.542 -4.157 1.00 0.00 C ATOM 410 C THR A 51 -7.134 -7.247 -2.905 1.00 0.00 C ATOM 411 O THR A 51 -7.918 -7.794 -2.129 1.00 0.00 O ATOM 412 CB THR A 51 -7.112 -7.250 -5.409 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.711 -6.715 -6.576 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.363 -8.744 -5.409 1.00 0.00 C ATOM 0 H THR A 51 -6.640 -4.877 -4.945 1.00 0.00 H new ATOM 0 HA THR A 51 -8.729 -6.580 -4.166 1.00 0.00 H new ATOM 0 HB THR A 51 -6.035 -7.081 -5.401 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.355 -5.818 -6.745 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.963 -9.180 -6.324 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.871 -9.196 -4.547 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.435 -8.933 -5.355 1.00 0.00 H new ATOM 422 N TRP A 52 -5.820 -7.223 -2.709 1.00 0.00 N ATOM 423 CA TRP A 52 -5.210 -7.852 -1.546 1.00 0.00 C ATOM 424 C TRP A 52 -5.809 -7.300 -0.256 1.00 0.00 C ATOM 425 O TRP A 52 -6.106 -8.049 0.674 1.00 0.00 O ATOM 426 CB TRP A 52 -3.698 -7.628 -1.563 1.00 0.00 C ATOM 427 CG TRP A 52 -2.972 -8.566 -2.477 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.958 -9.930 -2.410 1.00 0.00 C ATOM 429 CD2 TRP A 52 -2.157 -8.211 -3.599 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.181 -10.443 -3.420 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.680 -9.408 -4.164 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.785 -6.996 -4.181 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.849 -9.425 -5.283 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.962 -7.013 -5.291 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.502 -8.221 -5.832 1.00 0.00 C ATOM 0 H TRP A 52 -5.158 -6.774 -3.342 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.412 -8.922 -1.587 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.493 -6.602 -1.869 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.309 -7.743 -0.551 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.481 -10.519 -1.671 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.006 -11.434 -3.588 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.135 -6.060 -3.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.492 -10.355 -5.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.669 -6.080 -5.749 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.140 -8.201 -6.700 1.00 0.00 H new ATOM 446 N VAL A 53 -5.990 -5.984 -0.212 1.00 0.00 N ATOM 447 CA VAL A 53 -6.560 -5.327 0.958 1.00 0.00 C ATOM 448 C VAL A 53 -8.009 -5.752 1.174 1.00 0.00 C ATOM 449 O VAL A 53 -8.402 -6.112 2.283 1.00 0.00 O ATOM 450 CB VAL A 53 -6.494 -3.793 0.826 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.024 -3.118 2.081 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.069 -3.342 0.535 1.00 0.00 C ATOM 0 H VAL A 53 -5.750 -5.351 -0.975 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.965 -5.634 1.818 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.127 -3.496 -0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -6.967 -2.036 1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.061 -3.412 2.242 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.424 -3.422 2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.042 -2.256 0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.415 -3.655 1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.728 -3.792 -0.398 1.00 0.00 H new ATOM 462 N SER A 54 -8.795 -5.704 0.107 1.00 0.00 N ATOM 463 CA SER A 54 -10.203 -6.080 0.173 1.00 0.00 C ATOM 464 C SER A 54 -10.362 -7.595 0.252 1.00 0.00 C ATOM 465 O SER A 54 -11.327 -8.097 0.829 1.00 0.00 O ATOM 466 CB SER A 54 -10.953 -5.540 -1.045 1.00 0.00 C ATOM 467 OG SER A 54 -12.278 -5.169 -0.705 1.00 0.00 O ATOM 0 H SER A 54 -8.482 -5.408 -0.817 1.00 0.00 H new ATOM 0 HA SER A 54 -10.627 -5.643 1.077 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.423 -4.678 -1.449 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.974 -6.298 -1.828 1.00 0.00 H new ATOM 0 HG SER A 54 -12.736 -4.825 -1.500 1.00 0.00 H new ATOM 473 N GLU A 55 -9.414 -8.320 -0.334 1.00 0.00 N ATOM 474 CA GLU A 55 -9.456 -9.777 -0.330 1.00 0.00 C ATOM 475 C GLU A 55 -9.317 -10.325 1.087 1.00 0.00 C ATOM 476 O GLU A 55 -10.055 -11.225 1.488 1.00 0.00 O ATOM 477 CB GLU A 55 -8.347 -10.343 -1.220 1.00 0.00 C ATOM 478 CG GLU A 55 -8.355 -11.860 -1.312 1.00 0.00 C ATOM 479 CD GLU A 55 -7.031 -12.478 -0.905 1.00 0.00 C ATOM 480 OE1 GLU A 55 -5.985 -11.824 -1.103 1.00 0.00 O ATOM 481 OE2 GLU A 55 -7.040 -13.615 -0.386 1.00 0.00 O ATOM 0 H GLU A 55 -8.608 -7.922 -0.817 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.424 -10.087 -0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.449 -9.926 -2.222 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.381 -10.016 -0.835 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.147 -12.254 -0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -8.591 -12.157 -2.334 1.00 0.00 H new ATOM 488 N GLY A 56 -8.369 -9.779 1.842 1.00 0.00 N ATOM 489 CA GLY A 56 -8.157 -10.229 3.205 1.00 0.00 C ATOM 490 C GLY A 56 -6.749 -9.962 3.699 1.00 0.00 C ATOM 491 O GLY A 56 -6.517 -9.860 4.904 1.00 0.00 O ATOM 0 H GLY A 56 -7.744 -9.034 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.869 -9.730 3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.362 -11.298 3.266 1.00 0.00 H new ATOM 495 N TYR A 57 -5.805 -9.851 2.769 1.00 0.00 N ATOM 496 CA TYR A 57 -4.411 -9.595 3.122 1.00 0.00 C ATOM 497 C TYR A 57 -4.283 -8.327 3.961 1.00 0.00 C ATOM 498 O TYR A 57 -5.194 -7.498 3.994 1.00 0.00 O ATOM 499 CB TYR A 57 -3.557 -9.473 1.858 1.00 0.00 C ATOM 500 CG TYR A 57 -3.009 -10.794 1.362 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.775 -11.952 1.420 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.728 -10.880 0.833 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.277 -13.159 0.966 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.223 -12.083 0.377 1.00 0.00 C ATOM 505 CZ TYR A 57 -2.001 -13.219 0.447 1.00 0.00 C ATOM 506 OH TYR A 57 -1.503 -14.418 -0.007 1.00 0.00 O ATOM 0 H TYR A 57 -5.979 -9.934 1.767 1.00 0.00 H new ATOM 0 HA TYR A 57 -4.053 -10.437 3.715 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.156 -9.019 1.068 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.726 -8.797 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.775 -11.908 1.826 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -1.116 -9.992 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -3.884 -14.051 1.018 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -0.225 -12.133 -0.032 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.591 -14.288 -0.342 1.00 0.00 H new ATOM 516 N PHE A 58 -3.149 -8.183 4.636 1.00 0.00 N ATOM 517 CA PHE A 58 -2.901 -7.016 5.476 1.00 0.00 C ATOM 518 C PHE A 58 -3.949 -6.911 6.582 1.00 0.00 C ATOM 519 O PHE A 58 -4.742 -5.970 6.612 1.00 0.00 O ATOM 520 CB PHE A 58 -2.903 -5.736 4.634 1.00 0.00 C ATOM 521 CG PHE A 58 -2.423 -5.932 3.224 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.174 -6.473 2.970 1.00 0.00 C ATOM 523 CD2 PHE A 58 -3.226 -5.578 2.152 1.00 0.00 C ATOM 524 CE1 PHE A 58 -0.733 -6.656 1.673 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.791 -5.758 0.854 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.544 -6.298 0.613 1.00 0.00 C ATOM 0 H PHE A 58 -2.386 -8.860 4.619 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.920 -7.135 5.935 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.915 -5.331 4.610 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.273 -4.992 5.121 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.537 -6.755 3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.204 -5.156 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.244 -7.078 1.488 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.426 -5.476 0.027 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.203 -6.440 -0.402 1.00 0.00 H new ATOM 536 N PRO A 59 -3.964 -7.880 7.513 1.00 0.00 N ATOM 537 CA PRO A 59 -4.920 -7.889 8.626 1.00 0.00 C ATOM 538 C PRO A 59 -4.776 -6.662 9.516 1.00 0.00 C ATOM 539 O PRO A 59 -5.759 -6.151 10.053 1.00 0.00 O ATOM 540 CB PRO A 59 -4.566 -9.162 9.405 1.00 0.00 C ATOM 541 CG PRO A 59 -3.181 -9.511 8.977 1.00 0.00 C ATOM 542 CD PRO A 59 -3.055 -9.037 7.558 1.00 0.00 C ATOM 0 HA PRO A 59 -5.951 -7.870 8.274 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.614 -8.992 10.481 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.263 -9.969 9.178 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.442 -9.029 9.617 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.010 -10.585 9.046 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.030 -8.755 7.316 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.349 -9.809 6.847 1.00 0.00 H new ATOM 550 N ASP A 60 -3.543 -6.190 9.663 1.00 0.00 N ATOM 551 CA ASP A 60 -3.264 -5.020 10.484 1.00 0.00 C ATOM 552 C ASP A 60 -2.972 -3.795 9.617 1.00 0.00 C ATOM 553 O ASP A 60 -2.819 -2.686 10.128 1.00 0.00 O ATOM 554 CB ASP A 60 -2.080 -5.299 11.412 1.00 0.00 C ATOM 555 CG ASP A 60 -1.743 -4.115 12.298 1.00 0.00 C ATOM 556 OD1 ASP A 60 -2.542 -3.808 13.208 1.00 0.00 O ATOM 557 OD2 ASP A 60 -0.680 -3.494 12.083 1.00 0.00 O ATOM 0 H ASP A 60 -2.720 -6.601 9.223 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.149 -4.809 11.084 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.308 -6.163 12.037 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.207 -5.560 10.813 1.00 0.00 H new ATOM 562 N GLY A 61 -2.889 -4.002 8.304 1.00 0.00 N ATOM 563 CA GLY A 61 -2.609 -2.905 7.399 1.00 0.00 C ATOM 564 C GLY A 61 -1.160 -2.883 6.960 1.00 0.00 C ATOM 565 O GLY A 61 -0.297 -3.459 7.621 1.00 0.00 O ATOM 0 H GLY A 61 -3.011 -4.909 7.854 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.252 -2.986 6.522 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -2.854 -1.962 7.887 1.00 0.00 H new ATOM 569 N VAL A 62 -0.890 -2.217 5.844 1.00 0.00 N ATOM 570 CA VAL A 62 0.467 -2.128 5.325 1.00 0.00 C ATOM 571 C VAL A 62 0.813 -0.699 4.928 1.00 0.00 C ATOM 572 O VAL A 62 -0.066 0.151 4.791 1.00 0.00 O ATOM 573 CB VAL A 62 0.666 -3.051 4.109 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.693 -4.506 4.547 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.424 -2.822 3.074 1.00 0.00 C ATOM 0 H VAL A 62 -1.591 -1.732 5.283 1.00 0.00 H new ATOM 0 HA VAL A 62 1.132 -2.449 6.127 1.00 0.00 H new ATOM 0 HB VAL A 62 1.625 -2.811 3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.834 -5.146 3.676 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.514 -4.660 5.247 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.250 -4.757 5.032 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.263 -3.485 2.224 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.397 -3.031 3.518 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.394 -1.786 2.737 1.00 0.00 H new ATOM 585 N TYR A 63 2.103 -0.443 4.745 1.00 0.00 N ATOM 586 CA TYR A 63 2.576 0.880 4.363 1.00 0.00 C ATOM 587 C TYR A 63 2.353 1.121 2.875 1.00 0.00 C ATOM 588 O TYR A 63 3.237 0.865 2.058 1.00 0.00 O ATOM 589 CB TYR A 63 4.059 1.017 4.706 1.00 0.00 C ATOM 590 CG TYR A 63 4.345 2.066 5.755 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.511 2.224 6.853 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.450 2.898 5.644 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.770 3.183 7.814 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.717 3.860 6.600 1.00 0.00 C ATOM 595 CZ TYR A 63 4.873 3.999 7.682 1.00 0.00 C ATOM 596 OH TYR A 63 5.136 4.956 8.636 1.00 0.00 O ATOM 0 H TYR A 63 2.842 -1.138 4.856 1.00 0.00 H new ATOM 0 HA TYR A 63 2.011 1.629 4.918 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.432 0.055 5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.612 1.263 3.799 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.645 1.587 6.958 1.00 0.00 H new ATOM 0 HD2 TYR A 63 6.112 2.792 4.797 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.112 3.292 8.663 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.582 4.499 6.500 1.00 0.00 H new ATOM 0 HH TYR A 63 5.950 5.444 8.394 1.00 0.00 H new ATOM 606 N CYS A 64 1.167 1.609 2.528 1.00 0.00 N ATOM 607 CA CYS A 64 0.833 1.874 1.134 1.00 0.00 C ATOM 608 C CYS A 64 1.355 3.235 0.690 1.00 0.00 C ATOM 609 O CYS A 64 1.525 4.144 1.502 1.00 0.00 O ATOM 610 CB CYS A 64 -0.679 1.803 0.923 1.00 0.00 C ATOM 611 SG CYS A 64 -1.293 0.146 0.537 1.00 0.00 S ATOM 0 H CYS A 64 0.423 1.828 3.191 1.00 0.00 H new ATOM 0 HA CYS A 64 1.314 1.108 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.178 2.163 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.954 2.479 0.113 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.583 0.187 0.378 1.00 0.00 H new ATOM 617 N ARG A 65 1.605 3.364 -0.609 1.00 0.00 N ATOM 618 CA ARG A 65 2.106 4.609 -1.175 1.00 0.00 C ATOM 619 C ARG A 65 2.203 4.513 -2.691 1.00 0.00 C ATOM 620 O ARG A 65 2.376 3.427 -3.246 1.00 0.00 O ATOM 621 CB ARG A 65 3.478 4.945 -0.586 1.00 0.00 C ATOM 622 CG ARG A 65 3.414 5.905 0.590 1.00 0.00 C ATOM 623 CD ARG A 65 4.105 7.223 0.280 1.00 0.00 C ATOM 624 NE ARG A 65 3.230 8.148 -0.439 1.00 0.00 N ATOM 625 CZ ARG A 65 3.293 8.371 -1.751 1.00 0.00 C ATOM 626 NH1 ARG A 65 4.183 7.734 -2.504 1.00 0.00 N ATOM 627 NH2 ARG A 65 2.459 9.234 -2.316 1.00 0.00 N ATOM 0 H ARG A 65 1.468 2.618 -1.291 1.00 0.00 H new ATOM 0 HA ARG A 65 1.405 5.404 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.963 4.023 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.103 5.380 -1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.372 6.093 0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.882 5.445 1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 65 4.435 7.686 1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 65 4.998 7.032 -0.316 1.00 0.00 H new ATOM 0 HE ARG A 65 2.527 8.655 0.098 1.00 0.00 H new ATOM 0 HH11 ARG A 65 4.827 7.067 -2.079 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.223 7.912 -3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 65 1.771 9.726 -1.746 1.00 0.00 H new ATOM 0 HH22 ARG A 65 2.506 9.406 -3.320 1.00 0.00 H new ATOM 641 N LYS A 66 2.096 5.656 -3.358 1.00 0.00 N ATOM 642 CA LYS A 66 2.175 5.703 -4.806 1.00 0.00 C ATOM 643 C LYS A 66 3.627 5.765 -5.260 1.00 0.00 C ATOM 644 O LYS A 66 4.395 6.619 -4.814 1.00 0.00 O ATOM 645 CB LYS A 66 1.405 6.914 -5.324 1.00 0.00 C ATOM 646 CG LYS A 66 -0.083 6.660 -5.490 1.00 0.00 C ATOM 647 CD LYS A 66 -0.811 7.896 -5.998 1.00 0.00 C ATOM 648 CE LYS A 66 -1.668 8.529 -4.912 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.310 9.956 -4.683 1.00 0.00 N ATOM 0 H LYS A 66 1.954 6.563 -2.914 1.00 0.00 H new ATOM 0 HA LYS A 66 1.729 4.796 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.549 7.747 -4.636 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.823 7.217 -6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.236 5.835 -6.186 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.509 6.354 -4.535 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.084 8.624 -6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.440 7.625 -6.846 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.719 8.459 -5.192 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.548 7.971 -3.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.917 10.351 -3.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.314 10.021 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.449 10.494 -5.562 1.00 0.00 H new ATOM 663 N LEU A 67 3.996 4.847 -6.142 1.00 0.00 N ATOM 664 CA LEU A 67 5.358 4.778 -6.659 1.00 0.00 C ATOM 665 C LEU A 67 5.826 6.139 -7.169 1.00 0.00 C ATOM 666 O LEU A 67 7.002 6.484 -7.054 1.00 0.00 O ATOM 667 CB LEU A 67 5.443 3.733 -7.774 1.00 0.00 C ATOM 668 CG LEU A 67 4.639 2.455 -7.518 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.917 1.415 -8.585 1.00 0.00 C ATOM 670 CD2 LEU A 67 4.953 1.896 -6.139 1.00 0.00 C ATOM 0 H LEU A 67 3.369 4.136 -6.517 1.00 0.00 H new ATOM 0 HA LEU A 67 6.017 4.483 -5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.095 4.184 -8.703 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.489 3.464 -7.922 1.00 0.00 H new ATOM 0 HG LEU A 67 3.580 2.709 -7.559 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.333 0.518 -8.379 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.640 1.812 -9.561 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.978 1.166 -8.583 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.373 0.988 -5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.016 1.664 -6.074 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.695 2.634 -5.380 1.00 0.00 H new ATOM 773 N TYR A 75 0.661 6.024 4.017 1.00 0.00 N ATOM 774 CA TYR A 75 -0.679 5.800 4.547 1.00 0.00 C ATOM 775 C TYR A 75 -1.002 4.311 4.604 1.00 0.00 C ATOM 776 O TYR A 75 -0.744 3.572 3.654 1.00 0.00 O ATOM 777 CB TYR A 75 -1.716 6.523 3.685 1.00 0.00 C ATOM 778 CG TYR A 75 -2.022 7.929 4.152 1.00 0.00 C ATOM 779 CD1 TYR A 75 -2.258 8.199 5.494 1.00 0.00 C ATOM 780 CD2 TYR A 75 -2.073 8.984 3.250 1.00 0.00 C ATOM 781 CE1 TYR A 75 -2.539 9.482 5.924 1.00 0.00 C ATOM 782 CE2 TYR A 75 -2.352 10.270 3.673 1.00 0.00 C ATOM 783 CZ TYR A 75 -2.584 10.514 5.010 1.00 0.00 C ATOM 784 OH TYR A 75 -2.863 11.792 5.435 1.00 0.00 O ATOM 0 HA TYR A 75 -0.712 6.199 5.561 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -1.357 6.561 2.656 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -2.639 5.943 3.679 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.221 7.394 6.213 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -1.892 8.797 2.202 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.722 9.676 6.971 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -2.388 11.080 2.959 1.00 0.00 H new ATOM 0 HH TYR A 75 -2.856 12.401 4.667 1.00 0.00 H new ATOM 794 N ASN A 76 -1.569 3.878 5.724 1.00 0.00 N ATOM 795 CA ASN A 76 -1.931 2.479 5.907 1.00 0.00 C ATOM 796 C ASN A 76 -2.963 2.046 4.870 1.00 0.00 C ATOM 797 O ASN A 76 -3.911 2.776 4.582 1.00 0.00 O ATOM 798 CB ASN A 76 -2.480 2.250 7.316 1.00 0.00 C ATOM 799 CG ASN A 76 -2.215 0.844 7.818 1.00 0.00 C ATOM 800 OD1 ASN A 76 -1.594 0.035 7.130 1.00 0.00 O ATOM 801 ND2 ASN A 76 -2.688 0.547 9.022 1.00 0.00 N ATOM 0 H ASN A 76 -1.788 4.477 6.520 1.00 0.00 H new ATOM 0 HA ASN A 76 -1.032 1.877 5.775 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -2.028 2.968 8.000 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.554 2.438 7.320 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -2.542 -0.384 9.412 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -3.198 1.250 9.557 1.00 0.00 H new ATOM 808 N SER A 77 -2.773 0.853 4.313 1.00 0.00 N ATOM 809 CA SER A 77 -3.689 0.323 3.308 1.00 0.00 C ATOM 810 C SER A 77 -5.125 0.316 3.822 1.00 0.00 C ATOM 811 O SER A 77 -6.074 0.385 3.042 1.00 0.00 O ATOM 812 CB SER A 77 -3.273 -1.093 2.904 1.00 0.00 C ATOM 813 OG SER A 77 -3.579 -2.025 3.928 1.00 0.00 O ATOM 0 H SER A 77 -1.994 0.236 4.541 1.00 0.00 H new ATOM 0 HA SER A 77 -3.641 0.973 2.434 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.784 -1.377 1.984 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.204 -1.116 2.695 1.00 0.00 H new ATOM 0 HG SER A 77 -3.611 -2.928 3.549 1.00 0.00 H new ATOM 819 N LYS A 78 -5.277 0.234 5.141 1.00 0.00 N ATOM 820 CA LYS A 78 -6.599 0.219 5.757 1.00 0.00 C ATOM 821 C LYS A 78 -7.161 1.633 5.902 1.00 0.00 C ATOM 822 O LYS A 78 -8.271 1.818 6.402 1.00 0.00 O ATOM 823 CB LYS A 78 -6.535 -0.457 7.128 1.00 0.00 C ATOM 824 CG LYS A 78 -6.864 -1.940 7.090 1.00 0.00 C ATOM 825 CD LYS A 78 -7.183 -2.475 8.477 1.00 0.00 C ATOM 826 CE LYS A 78 -6.600 -3.864 8.689 1.00 0.00 C ATOM 827 NZ LYS A 78 -7.662 -4.903 8.787 1.00 0.00 N ATOM 0 H LYS A 78 -4.502 0.177 5.802 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.265 -0.347 5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.536 -0.325 7.543 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -7.229 0.044 7.804 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -7.714 -2.108 6.429 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -6.021 -2.490 6.671 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -6.786 -1.794 9.230 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -8.264 -2.508 8.615 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.930 -4.106 7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -6.000 -3.871 9.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.274 -5.755 9.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -8.453 -4.538 9.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -8.002 -5.143 7.834 1.00 0.00 H new ATOM 841 N ARG A 79 -6.394 2.631 5.466 1.00 0.00 N ATOM 842 CA ARG A 79 -6.829 4.021 5.555 1.00 0.00 C ATOM 843 C ARG A 79 -6.834 4.695 4.183 1.00 0.00 C ATOM 844 O ARG A 79 -7.072 5.898 4.077 1.00 0.00 O ATOM 845 CB ARG A 79 -5.925 4.798 6.517 1.00 0.00 C ATOM 846 CG ARG A 79 -6.682 5.472 7.650 1.00 0.00 C ATOM 847 CD ARG A 79 -6.221 6.907 7.853 1.00 0.00 C ATOM 848 NE ARG A 79 -4.934 6.977 8.539 1.00 0.00 N ATOM 849 CZ ARG A 79 -4.478 8.069 9.150 1.00 0.00 C ATOM 850 NH1 ARG A 79 -5.200 9.182 9.162 1.00 0.00 N ATOM 851 NH2 ARG A 79 -3.296 8.045 9.751 1.00 0.00 N ATOM 0 H ARG A 79 -5.472 2.502 5.049 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.850 4.026 5.936 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.186 4.117 6.939 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.377 5.555 5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -7.750 5.459 7.433 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.537 4.908 8.572 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.143 7.403 6.885 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.969 7.450 8.430 1.00 0.00 H new ATOM 0 HE ARG A 79 -4.350 6.141 8.551 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.110 9.205 8.702 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -4.845 10.015 9.632 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -2.738 7.191 9.745 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -2.945 8.880 10.219 1.00 0.00 H new ATOM 865 N ILE A 80 -6.573 3.918 3.135 1.00 0.00 N ATOM 866 CA ILE A 80 -6.553 4.450 1.780 1.00 0.00 C ATOM 867 C ILE A 80 -7.808 4.042 1.015 1.00 0.00 C ATOM 868 O ILE A 80 -8.413 3.008 1.300 1.00 0.00 O ATOM 869 CB ILE A 80 -5.307 3.969 1.012 1.00 0.00 C ATOM 870 CG1 ILE A 80 -4.038 4.438 1.727 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.331 4.477 -0.425 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.765 4.083 0.994 1.00 0.00 C ATOM 0 H ILE A 80 -6.373 2.920 3.200 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.521 5.537 1.860 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.313 2.879 0.986 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -4.083 5.519 1.857 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -4.009 3.998 2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.442 4.126 -0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.222 4.102 -0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.346 5.567 -0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.907 4.446 1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.697 3.000 0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.772 4.546 0.007 1.00 0.00 H new ATOM 884 N ASP A 81 -8.195 4.861 0.042 1.00 0.00 N ATOM 885 CA ASP A 81 -9.378 4.585 -0.764 1.00 0.00 C ATOM 886 C ASP A 81 -8.988 4.197 -2.185 1.00 0.00 C ATOM 887 O ASP A 81 -8.345 4.970 -2.895 1.00 0.00 O ATOM 888 CB ASP A 81 -10.298 5.808 -0.792 1.00 0.00 C ATOM 889 CG ASP A 81 -11.694 5.467 -1.276 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.852 4.426 -1.947 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.630 6.242 -0.983 1.00 0.00 O ATOM 0 H ASP A 81 -7.706 5.721 -0.207 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.910 3.749 -0.310 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.357 6.238 0.208 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.867 6.570 -1.442 1.00 0.00 H new ATOM 896 N PHE A 82 -9.380 2.995 -2.594 1.00 0.00 N ATOM 897 CA PHE A 82 -9.069 2.505 -3.931 1.00 0.00 C ATOM 898 C PHE A 82 -10.277 2.633 -4.854 1.00 0.00 C ATOM 899 O PHE A 82 -10.453 1.836 -5.775 1.00 0.00 O ATOM 900 CB PHE A 82 -8.612 1.048 -3.868 1.00 0.00 C ATOM 901 CG PHE A 82 -7.535 0.798 -2.851 1.00 0.00 C ATOM 902 CD1 PHE A 82 -6.197 0.908 -3.197 1.00 0.00 C ATOM 903 CD2 PHE A 82 -7.861 0.453 -1.548 1.00 0.00 C ATOM 904 CE1 PHE A 82 -5.204 0.677 -2.263 1.00 0.00 C ATOM 905 CE2 PHE A 82 -6.872 0.221 -0.611 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.543 0.333 -0.968 1.00 0.00 C ATOM 0 H PHE A 82 -9.913 2.343 -2.019 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.261 3.115 -4.335 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.470 0.417 -3.638 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.249 0.747 -4.851 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -5.927 1.177 -4.208 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -8.899 0.365 -1.262 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -4.165 0.765 -2.545 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -7.139 -0.048 0.400 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.769 0.152 -0.236 1.00 0.00 H new ATOM 916 N ASP A 83 -11.106 3.641 -4.600 1.00 0.00 N ATOM 917 CA ASP A 83 -12.297 3.872 -5.409 1.00 0.00 C ATOM 918 C ASP A 83 -12.407 5.341 -5.811 1.00 0.00 C ATOM 919 O ASP A 83 -13.504 5.855 -6.023 1.00 0.00 O ATOM 920 CB ASP A 83 -13.550 3.445 -4.644 1.00 0.00 C ATOM 921 CG ASP A 83 -14.544 2.711 -5.525 1.00 0.00 C ATOM 922 OD1 ASP A 83 -14.702 3.109 -6.698 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.162 1.740 -5.040 1.00 0.00 O ATOM 0 H ASP A 83 -10.975 4.310 -3.841 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.211 3.272 -6.315 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.263 2.802 -3.812 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -14.029 4.326 -4.216 1.00 0.00 H new ATOM 928 N LEU A 84 -11.262 6.009 -5.916 1.00 0.00 N ATOM 929 CA LEU A 84 -11.228 7.413 -6.293 1.00 0.00 C ATOM 930 C LEU A 84 -9.995 7.720 -7.137 1.00 0.00 C ATOM 931 O LEU A 84 -9.457 8.826 -7.091 1.00 0.00 O ATOM 932 CB LEU A 84 -11.243 8.304 -5.048 1.00 0.00 C ATOM 933 CG LEU A 84 -12.106 7.795 -3.892 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.790 8.559 -2.614 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.583 7.917 -4.234 1.00 0.00 C ATOM 0 H LEU A 84 -10.345 5.597 -5.744 1.00 0.00 H new ATOM 0 HA LEU A 84 -12.117 7.622 -6.888 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -10.219 8.420 -4.692 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.596 9.295 -5.334 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.877 6.742 -3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -12.413 8.184 -1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.739 8.422 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.991 9.620 -2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -14.181 7.550 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.827 8.962 -4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.800 7.326 -5.124 1.00 0.00 H new ATOM 947 N TYR A 85 -9.550 6.732 -7.908 1.00 0.00 N ATOM 948 CA TYR A 85 -8.380 6.896 -8.761 1.00 0.00 C ATOM 949 C TYR A 85 -8.638 6.328 -10.154 1.00 0.00 C ATOM 950 O TYR A 85 -8.387 6.990 -11.161 1.00 0.00 O ATOM 951 CB TYR A 85 -7.167 6.208 -8.133 1.00 0.00 C ATOM 952 CG TYR A 85 -6.717 6.843 -6.836 1.00 0.00 C ATOM 953 CD1 TYR A 85 -6.137 8.105 -6.823 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.873 6.179 -5.626 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.724 8.687 -5.641 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.463 6.756 -4.438 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.889 8.010 -4.451 1.00 0.00 C ATOM 958 OH TYR A 85 -5.480 8.587 -3.271 1.00 0.00 O ATOM 0 H TYR A 85 -9.983 5.810 -7.959 1.00 0.00 H new ATOM 0 HA TYR A 85 -8.176 7.962 -8.856 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.407 5.160 -7.951 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.341 6.227 -8.843 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -6.007 8.640 -7.752 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.322 5.197 -5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -5.274 9.669 -5.648 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.592 6.227 -3.505 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.669 7.979 -2.526 1.00 0.00 H new ATOM 968 N THR A 86 -9.137 5.097 -10.203 1.00 0.00 N ATOM 969 CA THR A 86 -9.428 4.439 -11.471 1.00 0.00 C ATOM 970 C THR A 86 -10.890 4.012 -11.539 1.00 0.00 C ATOM 971 O THR A 86 -11.225 2.955 -10.964 1.00 0.00 O ATOM 972 CB THR A 86 -8.520 3.223 -11.659 1.00 0.00 C ATOM 973 OG1 THR A 86 -8.993 2.402 -12.712 1.00 0.00 O ATOM 974 CG2 THR A 86 -8.408 2.361 -10.420 1.00 0.00 C ATOM 975 OXT THR A 86 -11.689 4.737 -12.168 1.00 0.00 O ATOM 0 H THR A 86 -9.348 4.535 -9.378 1.00 0.00 H new ATOM 0 HA THR A 86 -9.239 5.152 -12.273 1.00 0.00 H new ATOM 0 HB THR A 86 -7.535 3.631 -11.888 1.00 0.00 H new ATOM 0 HG1 THR A 86 -8.398 1.630 -12.818 1.00 0.00 H new ATOM 0 HG21 THR A 86 -7.749 1.516 -10.623 1.00 0.00 H new ATOM 0 HG22 THR A 86 -7.998 2.952 -9.601 1.00 0.00 H new ATOM 0 HG23 THR A 86 -9.396 1.993 -10.143 1.00 0.00 H new