USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 472 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 60 ASN : amide:sc= -7.52! C(o=-7.5!,f=-4.1!) USER MOD Set 1.2: A 69 ASN : amide:sc=-0.00823 K(o=-7.5,f=-4.1) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 7:sc= -3.77! USER MOD Single : A 13 ASN : amide:sc= -0.0331 X(o=-0.033,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= 0.267 K(o=0.27,f=-2.2!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 160:sc= -0.0173 (180deg=-0.157) USER MOD Single : A 45 THR OG1 : rot -19:sc= -2.02! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -5.57! C(o=-5.6!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.109 7.586 10.324 1.00 0.00 N ATOM 2 CA GLU A 1 -6.898 6.926 9.767 1.00 0.00 C ATOM 3 C GLU A 1 -7.083 6.584 8.292 1.00 0.00 C ATOM 4 O GLU A 1 -7.828 5.668 7.946 1.00 0.00 O ATOM 5 CB GLU A 1 -6.623 5.655 10.572 1.00 0.00 C ATOM 6 CG GLU A 1 -5.182 5.533 11.040 1.00 0.00 C ATOM 7 CD GLU A 1 -4.967 6.122 12.421 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.930 6.138 13.216 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.836 6.568 12.706 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.953 7.807 11.328 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.296 8.465 9.801 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.925 6.948 10.232 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.053 7.610 9.841 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.282 5.635 11.440 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.873 4.787 9.962 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.894 4.482 11.048 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.528 6.037 10.328 1.00 0.00 H new ATOM 18 N ALA A 2 -6.399 7.327 7.428 1.00 0.00 N ATOM 19 CA ALA A 2 -6.487 7.103 5.990 1.00 0.00 C ATOM 20 C ALA A 2 -5.352 7.811 5.256 1.00 0.00 C ATOM 21 O ALA A 2 -4.973 8.927 5.609 1.00 0.00 O ATOM 22 CB ALA A 2 -7.834 7.575 5.464 1.00 0.00 C ATOM 0 H ALA A 2 -5.778 8.089 7.699 1.00 0.00 H new ATOM 0 HA ALA A 2 -6.393 6.033 5.806 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.886 7.402 4.389 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.632 7.022 5.960 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.951 8.640 5.666 1.00 0.00 H new ATOM 28 N GLY A 3 -4.813 7.154 4.234 1.00 0.00 N ATOM 29 CA GLY A 3 -3.727 7.738 3.468 1.00 0.00 C ATOM 30 C GLY A 3 -2.500 8.010 4.318 1.00 0.00 C ATOM 31 O GLY A 3 -2.427 9.032 5.001 1.00 0.00 O ATOM 0 H GLY A 3 -5.108 6.229 3.923 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.459 7.066 2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.066 8.670 3.015 1.00 0.00 H new ATOM 35 N GLU A 4 -1.535 7.095 4.281 1.00 0.00 N ATOM 36 CA GLU A 4 -0.310 7.246 5.060 1.00 0.00 C ATOM 37 C GLU A 4 0.665 8.198 4.372 1.00 0.00 C ATOM 38 O GLU A 4 0.376 8.732 3.302 1.00 0.00 O ATOM 39 CB GLU A 4 0.354 5.884 5.274 1.00 0.00 C ATOM 40 CG GLU A 4 -0.382 4.999 6.267 1.00 0.00 C ATOM 41 CD GLU A 4 -1.486 4.189 5.617 1.00 0.00 C ATOM 42 OE1 GLU A 4 -2.528 4.781 5.265 1.00 0.00 O ATOM 43 OE2 GLU A 4 -1.310 2.962 5.460 1.00 0.00 O ATOM 0 H GLU A 4 -1.577 6.243 3.721 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.577 7.670 6.028 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.419 5.366 4.317 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.375 6.037 5.624 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.329 4.323 6.742 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.807 5.620 7.056 1.00 0.00 H new ATOM 50 N GLU A 5 1.821 8.406 4.997 1.00 0.00 N ATOM 51 CA GLU A 5 2.841 9.295 4.450 1.00 0.00 C ATOM 52 C GLU A 5 3.492 8.684 3.214 1.00 0.00 C ATOM 53 O GLU A 5 3.018 7.679 2.684 1.00 0.00 O ATOM 54 CB GLU A 5 3.906 9.593 5.506 1.00 0.00 C ATOM 55 CG GLU A 5 3.332 9.894 6.880 1.00 0.00 C ATOM 56 CD GLU A 5 4.406 10.066 7.937 1.00 0.00 C ATOM 57 OE1 GLU A 5 5.154 11.063 7.865 1.00 0.00 O ATOM 58 OE2 GLU A 5 4.497 9.204 8.836 1.00 0.00 O ATOM 0 H GLU A 5 2.075 7.970 5.884 1.00 0.00 H new ATOM 0 HA GLU A 5 2.356 10.227 4.159 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.580 8.739 5.582 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.504 10.443 5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.731 10.802 6.827 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.663 9.085 7.175 1.00 0.00 H new ATOM 65 N CYS A 6 4.582 9.296 2.759 1.00 0.00 N ATOM 66 CA CYS A 6 5.295 8.807 1.585 1.00 0.00 C ATOM 67 C CYS A 6 4.431 8.943 0.334 1.00 0.00 C ATOM 68 O CYS A 6 3.280 8.511 0.316 1.00 0.00 O ATOM 69 CB CYS A 6 5.703 7.347 1.790 1.00 0.00 C ATOM 70 SG CYS A 6 6.063 6.444 0.250 1.00 0.00 S ATOM 0 H CYS A 6 4.989 10.129 3.185 1.00 0.00 H new ATOM 0 HA CYS A 6 6.193 9.410 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.585 7.315 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.904 6.830 2.322 1.00 0.00 H new ATOM 75 N ASP A 7 4.989 9.552 -0.708 1.00 0.00 N ATOM 76 CA ASP A 7 4.258 9.747 -1.955 1.00 0.00 C ATOM 77 C ASP A 7 4.941 9.029 -3.116 1.00 0.00 C ATOM 78 O ASP A 7 4.733 9.373 -4.279 1.00 0.00 O ATOM 79 CB ASP A 7 4.130 11.239 -2.267 1.00 0.00 C ATOM 80 CG ASP A 7 3.357 11.987 -1.199 1.00 0.00 C ATOM 81 OD1 ASP A 7 3.781 11.951 -0.024 1.00 0.00 O ATOM 82 OD2 ASP A 7 2.328 12.609 -1.537 1.00 0.00 O ATOM 0 H ASP A 7 5.941 9.918 -0.714 1.00 0.00 H new ATOM 0 HA ASP A 7 3.263 9.320 -1.829 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.125 11.674 -2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.632 11.365 -3.228 1.00 0.00 H new ATOM 87 N CYS A 8 5.755 8.029 -2.793 1.00 0.00 N ATOM 88 CA CYS A 8 6.465 7.262 -3.811 1.00 0.00 C ATOM 89 C CYS A 8 5.523 6.321 -4.559 1.00 0.00 C ATOM 90 O CYS A 8 5.963 5.556 -5.419 1.00 0.00 O ATOM 91 CB CYS A 8 7.540 6.396 -3.184 1.00 0.00 C ATOM 92 SG CYS A 8 8.947 7.246 -2.408 1.00 0.00 S ATOM 0 H CYS A 8 5.939 7.731 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 8 6.899 7.991 -4.495 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.068 5.766 -2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.931 5.732 -3.955 1.00 0.00 H new ATOM 97 N GLY A 9 4.247 6.339 -4.195 1.00 0.00 N ATOM 98 CA GLY A 9 3.284 5.454 -4.820 1.00 0.00 C ATOM 99 C GLY A 9 2.789 4.411 -3.845 1.00 0.00 C ATOM 100 O GLY A 9 2.990 4.551 -2.639 1.00 0.00 O ATOM 0 H GLY A 9 3.862 6.952 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.441 6.035 -5.194 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.741 4.964 -5.680 1.00 0.00 H new ATOM 104 N SER A 10 2.135 3.366 -4.341 1.00 0.00 N ATOM 105 CA SER A 10 1.632 2.340 -3.450 1.00 0.00 C ATOM 106 C SER A 10 1.386 0.998 -4.152 1.00 0.00 C ATOM 107 O SER A 10 2.280 0.152 -4.178 1.00 0.00 O ATOM 108 CB SER A 10 0.392 2.864 -2.743 1.00 0.00 C ATOM 109 OG SER A 10 0.752 3.731 -1.685 1.00 0.00 O ATOM 0 H SER A 10 1.946 3.213 -5.332 1.00 0.00 H new ATOM 0 HA SER A 10 2.400 2.122 -2.708 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.243 3.393 -3.454 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.192 2.030 -2.354 1.00 0.00 H new ATOM 0 HG SER A 10 1.717 3.897 -1.712 1.00 0.00 H new ATOM 115 N PRO A 11 0.192 0.758 -4.723 1.00 0.00 N ATOM 116 CA PRO A 11 -0.101 -0.509 -5.396 1.00 0.00 C ATOM 117 C PRO A 11 0.570 -0.598 -6.760 1.00 0.00 C ATOM 118 O PRO A 11 0.075 -0.055 -7.747 1.00 0.00 O ATOM 119 CB PRO A 11 -1.618 -0.482 -5.531 1.00 0.00 C ATOM 120 CG PRO A 11 -1.943 0.964 -5.655 1.00 0.00 C ATOM 121 CD PRO A 11 -0.961 1.674 -4.763 1.00 0.00 C ATOM 0 HA PRO A 11 0.271 -1.373 -4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.951 -1.042 -6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.104 -0.927 -4.663 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.850 1.300 -6.688 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.969 1.164 -5.346 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.685 2.649 -5.165 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.373 1.845 -3.768 1.00 0.00 H new ATOM 129 N GLY A 12 1.714 -1.270 -6.797 1.00 0.00 N ATOM 130 CA GLY A 12 2.459 -1.401 -8.034 1.00 0.00 C ATOM 131 C GLY A 12 3.732 -0.589 -7.986 1.00 0.00 C ATOM 132 O GLY A 12 4.719 -0.908 -8.648 1.00 0.00 O ATOM 0 H GLY A 12 2.140 -1.727 -5.991 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.698 -2.450 -8.209 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.843 -1.070 -8.871 1.00 0.00 H new ATOM 136 N ASN A 13 3.702 0.459 -7.171 1.00 0.00 N ATOM 137 CA ASN A 13 4.847 1.335 -6.986 1.00 0.00 C ATOM 138 C ASN A 13 5.201 1.403 -5.506 1.00 0.00 C ATOM 139 O ASN A 13 5.296 2.482 -4.923 1.00 0.00 O ATOM 140 CB ASN A 13 4.544 2.736 -7.520 1.00 0.00 C ATOM 141 CG ASN A 13 4.566 2.796 -9.035 1.00 0.00 C ATOM 142 OD1 ASN A 13 5.486 3.354 -9.633 1.00 0.00 O ATOM 143 ND2 ASN A 13 3.549 2.218 -9.665 1.00 0.00 N ATOM 0 H ASN A 13 2.884 0.723 -6.622 1.00 0.00 H new ATOM 0 HA ASN A 13 5.694 0.933 -7.542 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.565 3.055 -7.161 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.275 3.440 -7.121 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.510 2.226 -10.684 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.807 1.767 -9.129 1.00 0.00 H new ATOM 150 N PRO A 14 5.398 0.230 -4.884 1.00 0.00 N ATOM 151 CA PRO A 14 5.737 0.095 -3.484 1.00 0.00 C ATOM 152 C PRO A 14 6.378 1.339 -2.892 1.00 0.00 C ATOM 153 O PRO A 14 7.600 1.483 -2.910 1.00 0.00 O ATOM 154 CB PRO A 14 6.720 -1.080 -3.509 1.00 0.00 C ATOM 155 CG PRO A 14 6.404 -1.846 -4.768 1.00 0.00 C ATOM 156 CD PRO A 14 5.314 -1.091 -5.494 1.00 0.00 C ATOM 0 HA PRO A 14 4.860 -0.059 -2.855 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.752 -0.728 -3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.601 -1.709 -2.627 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.291 -1.937 -5.395 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.077 -2.858 -4.530 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.490 -1.055 -6.569 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.335 -1.547 -5.346 1.00 0.00 H new ATOM 164 N CYS A 15 5.523 2.219 -2.356 1.00 0.00 N ATOM 165 CA CYS A 15 5.944 3.467 -1.721 1.00 0.00 C ATOM 166 C CYS A 15 7.456 3.643 -1.730 1.00 0.00 C ATOM 167 O CYS A 15 8.101 3.593 -0.684 1.00 0.00 O ATOM 168 CB CYS A 15 5.422 3.525 -0.282 1.00 0.00 C ATOM 169 SG CYS A 15 4.567 5.078 0.137 1.00 0.00 S ATOM 0 H CYS A 15 4.512 2.081 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 15 5.518 4.284 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.738 2.692 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.259 3.387 0.403 1.00 0.00 H new ATOM 174 N CYS A 16 7.989 3.884 -2.928 1.00 0.00 N ATOM 175 CA CYS A 16 9.419 4.121 -3.145 1.00 0.00 C ATOM 176 C CYS A 16 10.082 2.951 -3.862 1.00 0.00 C ATOM 177 O CYS A 16 10.142 1.834 -3.350 1.00 0.00 O ATOM 178 CB CYS A 16 10.158 4.456 -1.843 1.00 0.00 C ATOM 179 SG CYS A 16 9.524 5.932 -0.957 1.00 0.00 S ATOM 0 H CYS A 16 7.436 3.921 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 16 9.491 4.995 -3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.098 3.596 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.213 4.611 -2.070 1.00 0.00 H new ATOM 184 N ASP A 17 10.573 3.235 -5.066 1.00 0.00 N ATOM 185 CA ASP A 17 11.238 2.241 -5.899 1.00 0.00 C ATOM 186 C ASP A 17 11.884 2.923 -7.101 1.00 0.00 C ATOM 187 O ASP A 17 11.265 3.029 -8.160 1.00 0.00 O ATOM 188 CB ASP A 17 10.234 1.188 -6.370 1.00 0.00 C ATOM 189 CG ASP A 17 9.013 1.806 -7.022 1.00 0.00 C ATOM 190 OD1 ASP A 17 8.326 2.608 -6.356 1.00 0.00 O ATOM 191 OD2 ASP A 17 8.744 1.489 -8.200 1.00 0.00 O ATOM 0 H ASP A 17 10.520 4.161 -5.490 1.00 0.00 H new ATOM 0 HA ASP A 17 12.011 1.747 -5.311 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.720 0.517 -7.078 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.921 0.582 -5.520 1.00 0.00 H new ATOM 196 N ALA A 18 13.124 3.390 -6.919 1.00 0.00 N ATOM 197 CA ALA A 18 13.870 4.080 -7.969 1.00 0.00 C ATOM 198 C ALA A 18 13.369 3.696 -9.349 1.00 0.00 C ATOM 199 O ALA A 18 13.183 4.547 -10.218 1.00 0.00 O ATOM 200 CB ALA A 18 15.355 3.777 -7.843 1.00 0.00 C ATOM 0 H ALA A 18 13.635 3.299 -6.041 1.00 0.00 H new ATOM 0 HA ALA A 18 13.713 5.151 -7.844 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.900 4.297 -8.631 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.714 4.114 -6.870 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.517 2.703 -7.937 1.00 0.00 H new ATOM 206 N ALA A 19 13.154 2.405 -9.539 1.00 0.00 N ATOM 207 CA ALA A 19 12.673 1.900 -10.813 1.00 0.00 C ATOM 208 C ALA A 19 12.237 0.437 -10.721 1.00 0.00 C ATOM 209 O ALA A 19 12.126 -0.247 -11.738 1.00 0.00 O ATOM 210 CB ALA A 19 13.762 2.064 -11.853 1.00 0.00 C ATOM 0 H ALA A 19 13.305 1.689 -8.828 1.00 0.00 H new ATOM 0 HA ALA A 19 11.793 2.476 -11.101 1.00 0.00 H new ATOM 0 HB1 ALA A 19 13.408 1.687 -12.813 1.00 0.00 H new ATOM 0 HB2 ALA A 19 14.017 3.119 -11.949 1.00 0.00 H new ATOM 0 HB3 ALA A 19 14.645 1.504 -11.546 1.00 0.00 H new ATOM 216 N THR A 20 11.990 -0.039 -9.504 1.00 0.00 N ATOM 217 CA THR A 20 11.567 -1.418 -9.296 1.00 0.00 C ATOM 218 C THR A 20 11.185 -1.648 -7.839 1.00 0.00 C ATOM 219 O THR A 20 11.880 -1.188 -6.934 1.00 0.00 O ATOM 220 CB THR A 20 12.681 -2.383 -9.702 1.00 0.00 C ATOM 221 OG1 THR A 20 13.951 -1.853 -9.367 1.00 0.00 O ATOM 222 CG2 THR A 20 12.689 -2.695 -11.183 1.00 0.00 C ATOM 0 H THR A 20 12.076 0.510 -8.649 1.00 0.00 H new ATOM 0 HA THR A 20 10.693 -1.605 -9.920 1.00 0.00 H new ATOM 0 HB THR A 20 12.481 -3.303 -9.153 1.00 0.00 H new ATOM 0 HG1 THR A 20 14.650 -2.486 -9.633 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.503 -3.385 -11.405 1.00 0.00 H new ATOM 0 HG22 THR A 20 11.740 -3.151 -11.464 1.00 0.00 H new ATOM 0 HG23 THR A 20 12.830 -1.774 -11.748 1.00 0.00 H new ATOM 230 N CYS A 21 10.088 -2.366 -7.617 1.00 0.00 N ATOM 231 CA CYS A 21 9.627 -2.659 -6.266 1.00 0.00 C ATOM 232 C CYS A 21 10.808 -2.840 -5.311 1.00 0.00 C ATOM 233 O CYS A 21 11.328 -3.944 -5.152 1.00 0.00 O ATOM 234 CB CYS A 21 8.751 -3.916 -6.278 1.00 0.00 C ATOM 235 SG CYS A 21 7.159 -3.702 -7.141 1.00 0.00 S ATOM 0 H CYS A 21 9.503 -2.755 -8.356 1.00 0.00 H new ATOM 0 HA CYS A 21 9.036 -1.815 -5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.304 -4.727 -6.752 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.557 -4.221 -5.250 1.00 0.00 H new ATOM 240 N LYS A 22 11.224 -1.743 -4.676 1.00 0.00 N ATOM 241 CA LYS A 22 12.340 -1.774 -3.734 1.00 0.00 C ATOM 242 C LYS A 22 12.467 -0.444 -2.989 1.00 0.00 C ATOM 243 O LYS A 22 12.241 0.622 -3.562 1.00 0.00 O ATOM 244 CB LYS A 22 13.645 -2.085 -4.470 1.00 0.00 C ATOM 245 CG LYS A 22 14.267 -3.414 -4.072 1.00 0.00 C ATOM 246 CD LYS A 22 15.388 -3.809 -5.020 1.00 0.00 C ATOM 247 CE LYS A 22 16.740 -3.332 -4.513 1.00 0.00 C ATOM 248 NZ LYS A 22 17.286 -2.224 -5.344 1.00 0.00 N ATOM 0 H LYS A 22 10.803 -0.822 -4.798 1.00 0.00 H new ATOM 0 HA LYS A 22 12.144 -2.559 -3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.455 -2.089 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 22 14.361 -1.286 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.655 -3.346 -3.056 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.501 -4.189 -4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.403 -4.893 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.198 -3.386 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.643 -2.997 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 22 17.442 -4.166 -4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.208 -1.928 -4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.403 -2.551 -6.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.629 -1.418 -5.324 1.00 0.00 H new ATOM 262 N LEU A 23 12.839 -0.512 -1.712 1.00 0.00 N ATOM 263 CA LEU A 23 13.006 0.689 -0.893 1.00 0.00 C ATOM 264 C LEU A 23 13.666 0.361 0.442 1.00 0.00 C ATOM 265 O LEU A 23 13.291 -0.599 1.114 1.00 0.00 O ATOM 266 CB LEU A 23 11.661 1.392 -0.653 1.00 0.00 C ATOM 267 CG LEU A 23 10.588 0.584 0.084 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.206 1.122 -0.251 1.00 0.00 C ATOM 269 CD2 LEU A 23 10.680 -0.892 -0.264 1.00 0.00 C ATOM 0 H LEU A 23 13.031 -1.385 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 23 13.658 1.366 -1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.849 2.304 -0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.257 1.694 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 23 10.759 0.688 1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.451 0.540 0.278 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.139 2.166 0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.036 1.045 -1.325 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.907 -1.441 0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.539 -1.022 -1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.661 -1.273 0.022 1.00 0.00 H new ATOM 281 N ARG A 24 14.649 1.172 0.825 1.00 0.00 N ATOM 282 CA ARG A 24 15.354 0.969 2.086 1.00 0.00 C ATOM 283 C ARG A 24 14.364 0.903 3.239 1.00 0.00 C ATOM 284 O ARG A 24 14.665 0.371 4.308 1.00 0.00 O ATOM 285 CB ARG A 24 16.365 2.093 2.322 1.00 0.00 C ATOM 286 CG ARG A 24 17.539 2.068 1.356 1.00 0.00 C ATOM 287 CD ARG A 24 18.867 2.136 2.093 1.00 0.00 C ATOM 288 NE ARG A 24 19.946 1.513 1.332 1.00 0.00 N ATOM 289 CZ ARG A 24 21.137 1.222 1.847 1.00 0.00 C ATOM 290 NH1 ARG A 24 21.397 1.496 3.118 1.00 0.00 N ATOM 291 NH2 ARG A 24 22.068 0.656 1.092 1.00 0.00 N ATOM 0 H ARG A 24 14.974 1.972 0.282 1.00 0.00 H new ATOM 0 HA ARG A 24 15.893 0.023 2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.855 3.053 2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.743 2.022 3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.500 1.158 0.757 1.00 0.00 H new ATOM 0 HG3 ARG A 24 17.461 2.908 0.665 1.00 0.00 H new ATOM 0 HD2 ARG A 24 19.118 3.178 2.292 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.771 1.641 3.059 1.00 0.00 H new ATOM 0 HE ARG A 24 19.777 1.289 0.351 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.683 1.931 3.702 1.00 0.00 H new ATOM 0 HH12 ARG A 24 22.311 1.272 3.511 1.00 0.00 H new ATOM 0 HH21 ARG A 24 21.872 0.443 0.114 1.00 0.00 H new ATOM 0 HH22 ARG A 24 22.981 0.434 1.489 1.00 0.00 H new ATOM 305 N GLN A 25 13.177 1.441 3.002 1.00 0.00 N ATOM 306 CA GLN A 25 12.118 1.446 4.000 1.00 0.00 C ATOM 307 C GLN A 25 11.126 0.319 3.714 1.00 0.00 C ATOM 308 O GLN A 25 11.525 -0.774 3.313 1.00 0.00 O ATOM 309 CB GLN A 25 11.407 2.801 4.007 1.00 0.00 C ATOM 310 CG GLN A 25 12.356 3.987 4.058 1.00 0.00 C ATOM 311 CD GLN A 25 12.465 4.588 5.445 1.00 0.00 C ATOM 312 OE1 GLN A 25 11.519 5.196 5.947 1.00 0.00 O ATOM 313 NE2 GLN A 25 13.622 4.421 6.074 1.00 0.00 N ATOM 0 H GLN A 25 12.922 1.883 2.119 1.00 0.00 H new ATOM 0 HA GLN A 25 12.556 1.282 4.985 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.787 2.881 3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.737 2.846 4.866 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.344 3.671 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.014 4.752 3.361 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.380 3.910 5.621 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.753 4.803 7.010 1.00 0.00 H new ATOM 322 N GLY A 26 9.837 0.581 3.915 1.00 0.00 N ATOM 323 CA GLY A 26 8.837 -0.438 3.660 1.00 0.00 C ATOM 324 C GLY A 26 7.513 0.145 3.208 1.00 0.00 C ATOM 325 O GLY A 26 6.738 0.651 4.019 1.00 0.00 O ATOM 0 H GLY A 26 9.471 1.473 4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.208 -1.123 2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.681 -1.024 4.566 1.00 0.00 H new ATOM 329 N ALA A 27 7.257 0.072 1.908 1.00 0.00 N ATOM 330 CA ALA A 27 6.024 0.595 1.334 1.00 0.00 C ATOM 331 C ALA A 27 4.844 -0.351 1.553 1.00 0.00 C ATOM 332 O ALA A 27 3.759 -0.131 1.016 1.00 0.00 O ATOM 333 CB ALA A 27 6.216 0.841 -0.148 1.00 0.00 C ATOM 0 H ALA A 27 7.891 -0.347 1.228 1.00 0.00 H new ATOM 0 HA ALA A 27 5.793 1.532 1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.292 1.232 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.018 1.564 -0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.476 -0.095 -0.642 1.00 0.00 H new ATOM 339 N GLN A 28 5.077 -1.400 2.336 1.00 0.00 N ATOM 340 CA GLN A 28 4.061 -2.410 2.645 1.00 0.00 C ATOM 341 C GLN A 28 2.634 -1.917 2.396 1.00 0.00 C ATOM 342 O GLN A 28 2.019 -2.218 1.373 1.00 0.00 O ATOM 343 CB GLN A 28 4.203 -2.832 4.108 1.00 0.00 C ATOM 344 CG GLN A 28 5.560 -3.412 4.449 1.00 0.00 C ATOM 345 CD GLN A 28 6.088 -2.918 5.782 1.00 0.00 C ATOM 346 OE1 GLN A 28 5.687 -1.860 6.268 1.00 0.00 O ATOM 347 NE2 GLN A 28 6.994 -3.683 6.379 1.00 0.00 N ATOM 0 H GLN A 28 5.979 -1.577 2.778 1.00 0.00 H new ATOM 0 HA GLN A 28 4.229 -3.254 1.976 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.017 -1.967 4.745 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.435 -3.570 4.340 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.491 -4.500 4.470 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.269 -3.153 3.663 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.297 -4.552 5.939 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.387 -3.402 7.277 1.00 0.00 H new ATOM 356 N CYS A 29 2.127 -1.157 3.347 1.00 0.00 N ATOM 357 CA CYS A 29 0.789 -0.591 3.281 1.00 0.00 C ATOM 358 C CYS A 29 0.890 0.893 3.586 1.00 0.00 C ATOM 359 O CYS A 29 0.045 1.471 4.269 1.00 0.00 O ATOM 360 CB CYS A 29 -0.140 -1.277 4.286 1.00 0.00 C ATOM 361 SG CYS A 29 -0.663 -2.953 3.795 1.00 0.00 S ATOM 0 H CYS A 29 2.635 -0.911 4.196 1.00 0.00 H new ATOM 0 HA CYS A 29 0.371 -0.745 2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.365 -1.334 5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.026 -0.658 4.426 1.00 0.00 H new ATOM 366 N ALA A 30 1.961 1.487 3.079 1.00 0.00 N ATOM 367 CA ALA A 30 2.241 2.908 3.288 1.00 0.00 C ATOM 368 C ALA A 30 1.088 3.761 2.784 1.00 0.00 C ATOM 369 O ALA A 30 -0.071 3.366 2.914 1.00 0.00 O ATOM 370 CB ALA A 30 3.542 3.291 2.597 1.00 0.00 C ATOM 0 H ALA A 30 2.659 1.004 2.514 1.00 0.00 H new ATOM 0 HA ALA A 30 2.350 3.090 4.357 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.742 4.350 2.758 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.360 2.701 3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.457 3.097 1.528 1.00 0.00 H new ATOM 376 N GLU A 31 1.395 4.919 2.183 1.00 0.00 N ATOM 377 CA GLU A 31 0.348 5.781 1.639 1.00 0.00 C ATOM 378 C GLU A 31 -0.713 4.901 1.004 1.00 0.00 C ATOM 379 O GLU A 31 -1.903 5.202 1.022 1.00 0.00 O ATOM 380 CB GLU A 31 0.927 6.740 0.597 1.00 0.00 C ATOM 381 CG GLU A 31 0.058 7.960 0.342 1.00 0.00 C ATOM 382 CD GLU A 31 0.379 8.638 -0.975 1.00 0.00 C ATOM 383 OE1 GLU A 31 0.934 7.966 -1.869 1.00 0.00 O ATOM 384 OE2 GLU A 31 0.075 9.842 -1.113 1.00 0.00 O ATOM 0 H GLU A 31 2.345 5.272 2.064 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.088 6.379 2.440 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.912 7.069 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.068 6.202 -0.341 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.991 7.662 0.347 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.191 8.673 1.156 1.00 0.00 H new ATOM 391 N GLY A 32 -0.234 3.785 0.477 1.00 0.00 N ATOM 392 CA GLY A 32 -1.075 2.792 -0.143 1.00 0.00 C ATOM 393 C GLY A 32 -0.405 1.438 -0.077 1.00 0.00 C ATOM 394 O GLY A 32 0.453 1.218 0.778 1.00 0.00 O ATOM 0 H GLY A 32 0.758 3.548 0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.041 2.755 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.267 3.062 -1.181 1.00 0.00 H new ATOM 398 N LEU A 33 -0.783 0.522 -0.950 1.00 0.00 N ATOM 399 CA LEU A 33 -0.181 -0.806 -0.924 1.00 0.00 C ATOM 400 C LEU A 33 1.269 -0.811 -1.442 1.00 0.00 C ATOM 401 O LEU A 33 1.838 0.237 -1.746 1.00 0.00 O ATOM 402 CB LEU A 33 -1.029 -1.797 -1.717 1.00 0.00 C ATOM 403 CG LEU A 33 -1.459 -3.045 -0.942 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.424 -4.141 -1.077 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.691 -2.716 0.526 1.00 0.00 C ATOM 0 H LEU A 33 -1.488 0.664 -1.673 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.149 -1.115 0.121 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.922 -1.284 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.467 -2.110 -2.597 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.397 -3.400 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.749 -5.019 -0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.306 -4.403 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.530 -3.792 -0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.996 -3.618 1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.769 -2.332 0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.474 -1.963 0.611 1.00 0.00 H new ATOM 417 N CYS A 34 1.858 -2.014 -1.518 1.00 0.00 N ATOM 418 CA CYS A 34 3.237 -2.201 -1.975 1.00 0.00 C ATOM 419 C CYS A 34 3.364 -3.448 -2.849 1.00 0.00 C ATOM 420 O CYS A 34 2.367 -4.078 -3.201 1.00 0.00 O ATOM 421 CB CYS A 34 4.181 -2.290 -0.759 1.00 0.00 C ATOM 422 SG CYS A 34 4.942 -3.920 -0.424 1.00 0.00 S ATOM 0 H CYS A 34 1.389 -2.883 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 34 3.520 -1.342 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.981 -1.563 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.623 -1.987 0.127 1.00 0.00 H new ATOM 427 N CYS A 35 4.603 -3.801 -3.185 1.00 0.00 N ATOM 428 CA CYS A 35 4.870 -4.979 -4.008 1.00 0.00 C ATOM 429 C CYS A 35 6.233 -5.601 -3.691 1.00 0.00 C ATOM 430 O CYS A 35 6.415 -6.812 -3.816 1.00 0.00 O ATOM 431 CB CYS A 35 4.765 -4.620 -5.506 1.00 0.00 C ATOM 432 SG CYS A 35 6.072 -5.322 -6.576 1.00 0.00 S ATOM 0 H CYS A 35 5.438 -3.288 -2.900 1.00 0.00 H new ATOM 0 HA CYS A 35 4.113 -5.727 -3.771 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.797 -4.957 -5.876 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.783 -3.535 -5.604 1.00 0.00 H new ATOM 437 N ASP A 36 7.185 -4.768 -3.307 1.00 0.00 N ATOM 438 CA ASP A 36 8.535 -5.229 -2.999 1.00 0.00 C ATOM 439 C ASP A 36 8.608 -5.929 -1.646 1.00 0.00 C ATOM 440 O ASP A 36 7.590 -6.163 -0.996 1.00 0.00 O ATOM 441 CB ASP A 36 9.508 -4.050 -3.041 1.00 0.00 C ATOM 442 CG ASP A 36 9.592 -3.295 -1.735 1.00 0.00 C ATOM 443 OD1 ASP A 36 10.256 -3.791 -0.801 1.00 0.00 O ATOM 444 OD2 ASP A 36 8.990 -2.205 -1.646 1.00 0.00 O ATOM 0 H ASP A 36 7.050 -3.763 -3.200 1.00 0.00 H new ATOM 0 HA ASP A 36 8.816 -5.961 -3.756 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.500 -4.416 -3.305 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.201 -3.363 -3.830 1.00 0.00 H new ATOM 449 N GLN A 37 9.829 -6.267 -1.235 1.00 0.00 N ATOM 450 CA GLN A 37 10.059 -6.948 0.034 1.00 0.00 C ATOM 451 C GLN A 37 9.318 -6.256 1.173 1.00 0.00 C ATOM 452 O GLN A 37 9.063 -6.865 2.212 1.00 0.00 O ATOM 453 CB GLN A 37 11.556 -7.002 0.344 1.00 0.00 C ATOM 454 CG GLN A 37 12.313 -8.023 -0.489 1.00 0.00 C ATOM 455 CD GLN A 37 13.769 -8.142 -0.083 1.00 0.00 C ATOM 456 OE1 GLN A 37 14.668 -7.752 -0.829 1.00 0.00 O ATOM 457 NE2 GLN A 37 14.010 -8.683 1.105 1.00 0.00 N ATOM 0 H GLN A 37 10.678 -6.078 -1.768 1.00 0.00 H new ATOM 0 HA GLN A 37 9.675 -7.964 -0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.989 -6.016 0.177 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.692 -7.235 1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.831 -8.996 -0.390 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.255 -7.744 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.235 -8.993 1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.970 -8.789 1.432 1.00 0.00 H new ATOM 466 N CYS A 38 8.983 -4.982 0.964 1.00 0.00 N ATOM 467 CA CYS A 38 8.271 -4.185 1.960 1.00 0.00 C ATOM 468 C CYS A 38 7.435 -5.070 2.873 1.00 0.00 C ATOM 469 O CYS A 38 7.513 -4.967 4.096 1.00 0.00 O ATOM 470 CB CYS A 38 7.366 -3.152 1.270 1.00 0.00 C ATOM 471 SG CYS A 38 6.940 -3.558 -0.457 1.00 0.00 S ATOM 0 H CYS A 38 9.197 -4.477 0.104 1.00 0.00 H new ATOM 0 HA CYS A 38 9.014 -3.666 2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.445 -3.052 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.862 -2.181 1.291 1.00 0.00 H new ATOM 476 N ARG A 39 6.637 -5.936 2.260 1.00 0.00 N ATOM 477 CA ARG A 39 5.765 -6.843 3.004 1.00 0.00 C ATOM 478 C ARG A 39 4.422 -6.169 3.255 1.00 0.00 C ATOM 479 O ARG A 39 4.086 -5.201 2.582 1.00 0.00 O ATOM 480 CB ARG A 39 6.409 -7.255 4.330 1.00 0.00 C ATOM 481 CG ARG A 39 6.212 -8.724 4.670 1.00 0.00 C ATOM 482 CD ARG A 39 5.352 -8.899 5.911 1.00 0.00 C ATOM 483 NE ARG A 39 4.159 -9.697 5.641 1.00 0.00 N ATOM 484 CZ ARG A 39 3.415 -10.254 6.591 1.00 0.00 C ATOM 485 NH1 ARG A 39 3.741 -10.099 7.867 1.00 0.00 N ATOM 486 NH2 ARG A 39 2.345 -10.967 6.265 1.00 0.00 N ATOM 0 H ARG A 39 6.574 -6.031 1.246 1.00 0.00 H new ATOM 0 HA ARG A 39 5.611 -7.745 2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.477 -7.040 4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.992 -6.646 5.132 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.745 -9.234 3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.182 -9.195 4.829 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.939 -9.378 6.694 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.056 -7.920 6.288 1.00 0.00 H new ATOM 0 HE ARG A 39 3.881 -9.834 4.669 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.564 -9.552 8.120 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.169 -10.527 8.595 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.092 -11.088 5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.775 -11.394 6.995 1.00 0.00 H new ATOM 500 N PHE A 40 3.647 -6.673 4.213 1.00 0.00 N ATOM 501 CA PHE A 40 2.343 -6.079 4.502 1.00 0.00 C ATOM 502 C PHE A 40 1.831 -6.458 5.886 1.00 0.00 C ATOM 503 O PHE A 40 2.096 -7.551 6.386 1.00 0.00 O ATOM 504 CB PHE A 40 1.338 -6.490 3.432 1.00 0.00 C ATOM 505 CG PHE A 40 1.910 -6.399 2.053 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.631 -7.453 1.512 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.760 -5.243 1.311 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.184 -7.352 0.253 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.316 -5.137 0.059 1.00 0.00 C ATOM 510 CZ PHE A 40 3.028 -6.191 -0.473 1.00 0.00 C ATOM 0 H PHE A 40 3.892 -7.476 4.793 1.00 0.00 H new ATOM 0 HA PHE A 40 2.464 -4.996 4.492 1.00 0.00 H new ATOM 0 HB2 PHE A 40 1.008 -7.512 3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.456 -5.853 3.500 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.760 -8.361 2.082 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.200 -4.415 1.719 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.738 -8.180 -0.163 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.195 -4.227 -0.509 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.463 -6.107 -1.458 1.00 0.00 H new ATOM 520 N MET A 41 1.096 -5.534 6.499 1.00 0.00 N ATOM 521 CA MET A 41 0.538 -5.745 7.828 1.00 0.00 C ATOM 522 C MET A 41 -0.179 -7.087 7.922 1.00 0.00 C ATOM 523 O MET A 41 0.395 -8.066 8.397 1.00 0.00 O ATOM 524 CB MET A 41 -0.429 -4.610 8.180 1.00 0.00 C ATOM 525 CG MET A 41 0.017 -3.781 9.374 1.00 0.00 C ATOM 526 SD MET A 41 0.038 -4.730 10.908 1.00 0.00 S ATOM 527 CE MET A 41 1.531 -4.104 11.673 1.00 0.00 C ATOM 0 H MET A 41 0.873 -4.626 6.091 1.00 0.00 H new ATOM 0 HA MET A 41 1.363 -5.751 8.541 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.540 -3.956 7.315 1.00 0.00 H new ATOM 0 HB3 MET A 41 -1.412 -5.032 8.388 1.00 0.00 H new ATOM 0 HG2 MET A 41 1.014 -3.383 9.183 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.651 -2.927 9.488 1.00 0.00 H new ATOM 0 HE1 MET A 41 1.682 -4.596 12.634 1.00 0.00 H new ATOM 0 HE2 MET A 41 2.384 -4.305 11.025 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.438 -3.029 11.827 1.00 0.00 H new ATOM 537 N LYS A 42 -1.438 -7.106 7.466 1.00 0.00 N ATOM 538 CA LYS A 42 -2.285 -8.304 7.481 1.00 0.00 C ATOM 539 C LYS A 42 -3.636 -7.991 8.114 1.00 0.00 C ATOM 540 O LYS A 42 -4.577 -8.778 8.019 1.00 0.00 O ATOM 541 CB LYS A 42 -1.628 -9.465 8.232 1.00 0.00 C ATOM 542 CG LYS A 42 -2.501 -10.707 8.312 1.00 0.00 C ATOM 543 CD LYS A 42 -2.773 -11.287 6.933 1.00 0.00 C ATOM 544 CE LYS A 42 -1.914 -12.512 6.666 1.00 0.00 C ATOM 545 NZ LYS A 42 -2.332 -13.675 7.496 1.00 0.00 N ATOM 0 H LYS A 42 -1.900 -6.285 7.074 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.424 -8.609 6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.690 -9.721 7.740 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.379 -9.140 9.242 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.012 -11.457 8.933 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.445 -10.459 8.796 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.826 -11.555 6.851 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.576 -10.530 6.173 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.978 -12.777 5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.870 -12.275 6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.976 -14.553 7.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.942 -13.575 8.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.370 -13.710 7.546 1.00 0.00 H new ATOM 559 N GLU A 43 -3.722 -6.833 8.759 1.00 0.00 N ATOM 560 CA GLU A 43 -4.954 -6.405 9.409 1.00 0.00 C ATOM 561 C GLU A 43 -5.334 -4.995 8.970 1.00 0.00 C ATOM 562 O GLU A 43 -4.532 -4.069 9.085 1.00 0.00 O ATOM 563 CB GLU A 43 -4.799 -6.456 10.930 1.00 0.00 C ATOM 564 CG GLU A 43 -6.085 -6.156 11.683 1.00 0.00 C ATOM 565 CD GLU A 43 -6.040 -6.621 13.125 1.00 0.00 C ATOM 566 OE1 GLU A 43 -4.925 -6.745 13.675 1.00 0.00 O ATOM 567 OE2 GLU A 43 -7.120 -6.859 13.706 1.00 0.00 O ATOM 0 H GLU A 43 -2.950 -6.172 8.845 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.750 -7.087 9.112 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.442 -7.445 11.217 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.035 -5.740 11.233 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.275 -5.083 11.657 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.920 -6.639 11.175 1.00 0.00 H new ATOM 574 N GLY A 44 -6.562 -4.860 8.463 1.00 0.00 N ATOM 575 CA GLY A 44 -7.080 -3.583 7.990 1.00 0.00 C ATOM 576 C GLY A 44 -6.156 -2.409 8.196 1.00 0.00 C ATOM 577 O GLY A 44 -6.427 -1.534 9.019 1.00 0.00 O ATOM 0 H GLY A 44 -7.220 -5.634 8.371 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.303 -3.669 6.927 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.023 -3.379 8.498 1.00 0.00 H new ATOM 581 N THR A 45 -5.071 -2.376 7.438 1.00 0.00 N ATOM 582 CA THR A 45 -4.124 -1.281 7.540 1.00 0.00 C ATOM 583 C THR A 45 -4.480 -0.176 6.551 1.00 0.00 C ATOM 584 O THR A 45 -5.040 0.852 6.927 1.00 0.00 O ATOM 585 CB THR A 45 -2.706 -1.789 7.311 1.00 0.00 C ATOM 586 OG1 THR A 45 -2.531 -3.067 7.899 1.00 0.00 O ATOM 587 CG2 THR A 45 -1.655 -0.871 7.885 1.00 0.00 C ATOM 0 H THR A 45 -4.827 -3.090 6.751 1.00 0.00 H new ATOM 0 HA THR A 45 -4.176 -0.861 8.544 1.00 0.00 H new ATOM 0 HB THR A 45 -2.579 -1.835 6.229 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.232 -3.218 8.567 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.665 -1.285 7.691 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.736 0.111 7.419 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.804 -0.775 8.961 1.00 0.00 H new ATOM 595 N ILE A 46 -4.170 -0.412 5.289 1.00 0.00 N ATOM 596 CA ILE A 46 -4.465 0.537 4.222 1.00 0.00 C ATOM 597 C ILE A 46 -4.011 -0.026 2.875 1.00 0.00 C ATOM 598 O ILE A 46 -2.836 0.051 2.515 1.00 0.00 O ATOM 599 CB ILE A 46 -3.832 1.935 4.497 1.00 0.00 C ATOM 600 CG1 ILE A 46 -4.934 2.955 4.791 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.967 2.426 3.339 1.00 0.00 C ATOM 602 CD1 ILE A 46 -5.057 3.318 6.255 1.00 0.00 C ATOM 0 H ILE A 46 -3.708 -1.264 4.972 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.545 0.683 4.190 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.179 1.828 5.363 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.740 3.861 4.217 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.887 2.556 4.444 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.552 3.403 3.584 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.155 1.720 3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.576 2.506 2.438 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -5.859 4.045 6.383 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.283 2.423 6.834 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.118 3.748 6.603 1.00 0.00 H new ATOM 614 N CYS A 47 -4.949 -0.617 2.146 1.00 0.00 N ATOM 615 CA CYS A 47 -4.642 -1.208 0.856 1.00 0.00 C ATOM 616 C CYS A 47 -4.868 -0.240 -0.291 1.00 0.00 C ATOM 617 O CYS A 47 -4.868 -0.648 -1.452 1.00 0.00 O ATOM 618 CB CYS A 47 -5.451 -2.465 0.633 1.00 0.00 C ATOM 619 SG CYS A 47 -4.696 -3.544 -0.599 1.00 0.00 S ATOM 0 H CYS A 47 -5.926 -0.698 2.428 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.582 -1.460 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.550 -3.004 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.457 -2.196 0.312 1.00 0.00 H new ATOM 624 N ARG A 48 -5.057 1.032 0.051 1.00 0.00 N ATOM 625 CA ARG A 48 -5.287 2.100 -0.932 1.00 0.00 C ATOM 626 C ARG A 48 -5.102 1.614 -2.364 1.00 0.00 C ATOM 627 O ARG A 48 -4.035 1.117 -2.726 1.00 0.00 O ATOM 628 CB ARG A 48 -4.326 3.250 -0.663 1.00 0.00 C ATOM 629 CG ARG A 48 -4.347 3.731 0.778 1.00 0.00 C ATOM 630 CD ARG A 48 -4.884 5.151 0.885 1.00 0.00 C ATOM 631 NE ARG A 48 -3.992 6.120 0.256 1.00 0.00 N ATOM 632 CZ ARG A 48 -4.100 7.435 0.416 1.00 0.00 C ATOM 633 NH1 ARG A 48 -5.071 7.938 1.166 1.00 0.00 N ATOM 634 NH2 ARG A 48 -3.235 8.249 -0.175 1.00 0.00 N ATOM 0 H ARG A 48 -5.056 1.357 1.018 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.320 2.430 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.314 2.935 -0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.576 4.083 -1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.964 3.062 1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.339 3.690 1.191 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.866 5.204 0.415 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.018 5.410 1.935 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.243 5.768 -0.340 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.738 7.315 1.622 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.151 8.948 1.287 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.487 7.866 -0.752 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.318 9.258 -0.052 1.00 0.00 H new ATOM 648 N ARG A 49 -6.156 1.721 -3.169 1.00 0.00 N ATOM 649 CA ARG A 49 -6.093 1.245 -4.546 1.00 0.00 C ATOM 650 C ARG A 49 -5.982 2.360 -5.581 1.00 0.00 C ATOM 651 O ARG A 49 -5.605 2.099 -6.724 1.00 0.00 O ATOM 652 CB ARG A 49 -7.305 0.370 -4.849 1.00 0.00 C ATOM 653 CG ARG A 49 -7.232 -0.992 -4.188 1.00 0.00 C ATOM 654 CD ARG A 49 -8.448 -1.842 -4.522 1.00 0.00 C ATOM 655 NE ARG A 49 -8.096 -3.241 -4.741 1.00 0.00 N ATOM 656 CZ ARG A 49 -7.608 -3.707 -5.886 1.00 0.00 C ATOM 657 NH1 ARG A 49 -7.413 -2.886 -6.908 1.00 0.00 N ATOM 658 NH2 ARG A 49 -7.314 -4.994 -6.009 1.00 0.00 N ATOM 0 H ARG A 49 -7.051 2.127 -2.896 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.174 0.664 -4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -8.208 0.882 -4.516 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -7.392 0.240 -5.928 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.327 -1.507 -4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.159 -0.869 -3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.172 -1.774 -3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -8.932 -1.446 -5.415 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.232 -3.898 -3.973 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.637 -1.895 -6.816 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.038 -3.245 -7.786 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.462 -5.628 -5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.940 -5.350 -6.889 1.00 0.00 H new ATOM 672 N ALA A 50 -6.303 3.591 -5.212 1.00 0.00 N ATOM 673 CA ALA A 50 -6.212 4.685 -6.176 1.00 0.00 C ATOM 674 C ALA A 50 -6.147 6.047 -5.502 1.00 0.00 C ATOM 675 O ALA A 50 -6.210 6.151 -4.278 1.00 0.00 O ATOM 676 CB ALA A 50 -7.381 4.627 -7.149 1.00 0.00 C ATOM 0 H ALA A 50 -6.621 3.857 -4.280 1.00 0.00 H new ATOM 0 HA ALA A 50 -5.279 4.556 -6.725 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -7.302 5.447 -7.862 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.362 3.678 -7.684 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -8.318 4.714 -6.598 1.00 0.00 H new ATOM 682 N ARG A 51 -6.012 7.091 -6.316 1.00 0.00 N ATOM 683 CA ARG A 51 -5.929 8.454 -5.807 1.00 0.00 C ATOM 684 C ARG A 51 -6.851 9.392 -6.579 1.00 0.00 C ATOM 685 O ARG A 51 -7.689 10.073 -5.989 1.00 0.00 O ATOM 686 CB ARG A 51 -4.487 8.958 -5.880 1.00 0.00 C ATOM 687 CG ARG A 51 -3.473 7.967 -5.335 1.00 0.00 C ATOM 688 CD ARG A 51 -2.186 8.658 -4.917 1.00 0.00 C ATOM 689 NE ARG A 51 -1.008 7.999 -5.473 1.00 0.00 N ATOM 690 CZ ARG A 51 0.143 8.621 -5.705 1.00 0.00 C ATOM 691 NH1 ARG A 51 0.269 9.911 -5.427 1.00 0.00 N ATOM 692 NH2 ARG A 51 1.169 7.953 -6.215 1.00 0.00 N ATOM 0 H ARG A 51 -5.958 7.017 -7.332 1.00 0.00 H new ATOM 0 HA ARG A 51 -6.253 8.443 -4.766 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.241 9.184 -6.918 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.408 9.891 -5.323 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.899 7.442 -4.480 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.254 7.215 -6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.209 9.697 -5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.116 8.668 -3.829 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.072 7.006 -5.696 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.518 10.427 -5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.153 10.387 -5.606 1.00 0.00 H new ATOM 0 HH21 ARG A 51 1.075 6.960 -6.430 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.052 8.432 -6.393 1.00 0.00 H new ATOM 706 N GLY A 52 -6.689 9.425 -7.899 1.00 0.00 N ATOM 707 CA GLY A 52 -7.515 10.287 -8.727 1.00 0.00 C ATOM 708 C GLY A 52 -8.930 10.411 -8.200 1.00 0.00 C ATOM 709 O GLY A 52 -9.562 11.460 -8.332 1.00 0.00 O ATOM 0 H GLY A 52 -6.001 8.871 -8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.062 11.277 -8.781 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -7.542 9.893 -9.743 1.00 0.00 H new ATOM 713 N ASP A 53 -9.427 9.336 -7.598 1.00 0.00 N ATOM 714 CA ASP A 53 -10.774 9.321 -7.043 1.00 0.00 C ATOM 715 C ASP A 53 -10.996 8.062 -6.212 1.00 0.00 C ATOM 716 O ASP A 53 -11.977 7.343 -6.408 1.00 0.00 O ATOM 717 CB ASP A 53 -11.811 9.396 -8.164 1.00 0.00 C ATOM 718 CG ASP A 53 -12.602 10.689 -8.134 1.00 0.00 C ATOM 719 OD1 ASP A 53 -13.001 11.115 -7.030 1.00 0.00 O ATOM 720 OD2 ASP A 53 -12.822 11.275 -9.215 1.00 0.00 O ATOM 0 H ASP A 53 -8.915 8.462 -7.482 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.888 10.191 -6.397 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -11.309 9.303 -9.127 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.496 8.552 -8.079 1.00 0.00 H new ATOM 725 N ASP A 54 -10.074 7.793 -5.293 1.00 0.00 N ATOM 726 CA ASP A 54 -10.172 6.611 -4.446 1.00 0.00 C ATOM 727 C ASP A 54 -9.512 6.831 -3.088 1.00 0.00 C ATOM 728 O ASP A 54 -10.149 7.304 -2.147 1.00 0.00 O ATOM 729 CB ASP A 54 -9.524 5.416 -5.140 1.00 0.00 C ATOM 730 CG ASP A 54 -10.292 4.972 -6.370 1.00 0.00 C ATOM 731 OD1 ASP A 54 -10.183 5.650 -7.414 1.00 0.00 O ATOM 732 OD2 ASP A 54 -11.002 3.948 -6.288 1.00 0.00 O ATOM 0 H ASP A 54 -9.255 8.375 -5.117 1.00 0.00 H new ATOM 0 HA ASP A 54 -11.231 6.414 -4.279 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.505 5.675 -5.426 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.457 4.585 -4.438 1.00 0.00 H new ATOM 737 N LEU A 55 -8.234 6.468 -2.989 1.00 0.00 N ATOM 738 CA LEU A 55 -7.498 6.608 -1.740 1.00 0.00 C ATOM 739 C LEU A 55 -8.202 5.842 -0.636 1.00 0.00 C ATOM 740 O LEU A 55 -8.125 6.200 0.540 1.00 0.00 O ATOM 741 CB LEU A 55 -7.364 8.080 -1.359 1.00 0.00 C ATOM 742 CG LEU A 55 -6.638 8.936 -2.391 1.00 0.00 C ATOM 743 CD1 LEU A 55 -6.545 10.375 -1.918 1.00 0.00 C ATOM 744 CD2 LEU A 55 -5.254 8.368 -2.670 1.00 0.00 C ATOM 0 H LEU A 55 -7.691 6.076 -3.758 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.498 6.196 -1.876 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.360 8.493 -1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.833 8.150 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.208 8.920 -3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.024 10.971 -2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.548 10.775 -1.770 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.996 10.414 -0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.748 8.990 -3.409 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -4.673 8.355 -1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.348 7.352 -3.054 1.00 0.00 H new ATOM 756 N ASP A 56 -8.900 4.787 -1.033 1.00 0.00 N ATOM 757 CA ASP A 56 -9.637 3.962 -0.098 1.00 0.00 C ATOM 758 C ASP A 56 -9.302 2.490 -0.284 1.00 0.00 C ATOM 759 O ASP A 56 -9.248 1.993 -1.410 1.00 0.00 O ATOM 760 CB ASP A 56 -11.133 4.178 -0.294 1.00 0.00 C ATOM 761 CG ASP A 56 -11.633 5.435 0.390 1.00 0.00 C ATOM 762 OD1 ASP A 56 -10.868 6.024 1.182 1.00 0.00 O ATOM 763 OD2 ASP A 56 -12.789 5.831 0.133 1.00 0.00 O ATOM 0 H ASP A 56 -8.969 4.484 -2.005 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.352 4.251 0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -11.352 4.237 -1.360 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -11.675 3.316 0.095 1.00 0.00 H new ATOM 768 N ASP A 57 -9.086 1.803 0.832 1.00 0.00 N ATOM 769 CA ASP A 57 -8.765 0.382 0.822 1.00 0.00 C ATOM 770 C ASP A 57 -8.009 -0.007 2.090 1.00 0.00 C ATOM 771 O ASP A 57 -7.131 0.724 2.551 1.00 0.00 O ATOM 772 CB ASP A 57 -7.950 0.016 -0.415 1.00 0.00 C ATOM 773 CG ASP A 57 -8.771 -0.752 -1.433 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.789 -0.208 -1.910 1.00 0.00 O ATOM 775 OD2 ASP A 57 -8.395 -1.899 -1.752 1.00 0.00 O ATOM 0 H ASP A 57 -9.128 2.214 1.765 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.702 -0.175 0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.562 0.925 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.090 -0.583 -0.117 1.00 0.00 H new ATOM 780 N TYR A 58 -8.364 -1.161 2.650 1.00 0.00 N ATOM 781 CA TYR A 58 -7.737 -1.660 3.876 1.00 0.00 C ATOM 782 C TYR A 58 -6.856 -2.877 3.604 1.00 0.00 C ATOM 783 O TYR A 58 -7.108 -3.646 2.677 1.00 0.00 O ATOM 784 CB TYR A 58 -8.805 -2.027 4.907 1.00 0.00 C ATOM 785 CG TYR A 58 -9.354 -0.844 5.671 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.290 0.439 5.145 1.00 0.00 C ATOM 787 CD2 TYR A 58 -9.943 -1.012 6.918 1.00 0.00 C ATOM 788 CE1 TYR A 58 -9.796 1.521 5.839 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.452 0.065 7.618 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.377 1.329 7.074 1.00 0.00 C ATOM 791 OH TYR A 58 -10.883 2.404 7.767 1.00 0.00 O ATOM 0 H TYR A 58 -9.087 -1.773 2.273 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.107 -0.861 4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.627 -2.532 4.400 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.382 -2.739 5.615 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.837 0.594 4.177 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.004 -2.001 7.347 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.737 2.513 5.416 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.906 -0.083 8.587 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.258 2.097 8.619 1.00 0.00 H new ATOM 801 N CYS A 59 -5.822 -3.038 4.427 1.00 0.00 N ATOM 802 CA CYS A 59 -4.883 -4.149 4.293 1.00 0.00 C ATOM 803 C CYS A 59 -5.263 -5.332 5.181 1.00 0.00 C ATOM 804 O CYS A 59 -5.321 -5.207 6.404 1.00 0.00 O ATOM 805 CB CYS A 59 -3.482 -3.679 4.661 1.00 0.00 C ATOM 806 SG CYS A 59 -2.633 -2.739 3.350 1.00 0.00 S ATOM 0 H CYS A 59 -5.612 -2.407 5.200 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.915 -4.483 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.544 -3.058 5.555 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.876 -4.548 4.918 1.00 0.00 H new ATOM 811 N ASN A 60 -5.497 -6.483 4.559 1.00 0.00 N ATOM 812 CA ASN A 60 -5.847 -7.706 5.279 1.00 0.00 C ATOM 813 C ASN A 60 -5.021 -8.856 4.725 1.00 0.00 C ATOM 814 O ASN A 60 -4.031 -9.275 5.319 1.00 0.00 O ATOM 815 CB ASN A 60 -7.345 -7.992 5.151 1.00 0.00 C ATOM 816 CG ASN A 60 -8.170 -6.724 5.227 1.00 0.00 C ATOM 817 OD1 ASN A 60 -9.186 -6.588 4.546 1.00 0.00 O ATOM 818 ND2 ASN A 60 -7.735 -5.785 6.060 1.00 0.00 N ATOM 0 H ASN A 60 -5.450 -6.596 3.546 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.626 -7.586 6.340 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.539 -8.495 4.204 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -7.654 -8.674 5.943 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.249 -4.909 6.154 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.887 -5.940 6.606 1.00 0.00 H new ATOM 825 N GLY A 61 -5.397 -9.305 3.546 1.00 0.00 N ATOM 826 CA GLY A 61 -4.650 -10.345 2.865 1.00 0.00 C ATOM 827 C GLY A 61 -3.764 -9.700 1.823 1.00 0.00 C ATOM 828 O GLY A 61 -3.475 -10.269 0.770 1.00 0.00 O ATOM 0 H GLY A 61 -6.215 -8.967 3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.047 -10.907 3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.331 -11.054 2.395 1.00 0.00 H new ATOM 832 N ILE A 62 -3.383 -8.467 2.136 1.00 0.00 N ATOM 833 CA ILE A 62 -2.570 -7.628 1.270 1.00 0.00 C ATOM 834 C ILE A 62 -1.129 -8.095 1.108 1.00 0.00 C ATOM 835 O ILE A 62 -0.262 -7.755 1.908 1.00 0.00 O ATOM 836 CB ILE A 62 -2.559 -6.184 1.797 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.371 -6.108 3.325 1.00 0.00 C ATOM 838 CG2 ILE A 62 -3.862 -5.509 1.428 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.730 -7.312 3.995 1.00 0.00 C ATOM 0 H ILE A 62 -3.636 -8.016 3.015 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.036 -7.694 0.287 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.710 -5.679 1.337 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.765 -5.231 3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.348 -5.945 3.780 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.859 -4.484 1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.974 -5.501 0.344 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.693 -6.054 1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.654 -7.134 5.068 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.342 -8.196 3.816 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.734 -7.470 3.582 1.00 0.00 H new ATOM 851 N SER A 63 -0.868 -8.834 0.044 1.00 0.00 N ATOM 852 CA SER A 63 0.482 -9.293 -0.238 1.00 0.00 C ATOM 853 C SER A 63 1.117 -8.418 -1.319 1.00 0.00 C ATOM 854 O SER A 63 2.118 -8.791 -1.929 1.00 0.00 O ATOM 855 CB SER A 63 0.466 -10.751 -0.668 1.00 0.00 C ATOM 856 OG SER A 63 0.106 -10.881 -2.032 1.00 0.00 O ATOM 0 H SER A 63 -1.569 -9.128 -0.636 1.00 0.00 H new ATOM 0 HA SER A 63 1.080 -9.212 0.670 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.450 -11.191 -0.506 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.238 -11.307 -0.049 1.00 0.00 H new ATOM 0 HG SER A 63 0.106 -11.829 -2.281 1.00 0.00 H new ATOM 862 N ALA A 64 0.501 -7.251 -1.531 1.00 0.00 N ATOM 863 CA ALA A 64 0.933 -6.262 -2.518 1.00 0.00 C ATOM 864 C ALA A 64 -0.255 -5.815 -3.359 1.00 0.00 C ATOM 865 O ALA A 64 -0.222 -4.762 -3.996 1.00 0.00 O ATOM 866 CB ALA A 64 2.051 -6.768 -3.411 1.00 0.00 C ATOM 0 H ALA A 64 -0.328 -6.964 -1.010 1.00 0.00 H new ATOM 0 HA ALA A 64 1.335 -5.413 -1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.329 -5.990 -4.122 1.00 0.00 H new ATOM 0 HB2 ALA A 64 2.916 -7.027 -2.800 1.00 0.00 H new ATOM 0 HB3 ALA A 64 1.712 -7.651 -3.953 1.00 0.00 H new ATOM 872 N GLY A 65 -1.313 -6.620 -3.337 1.00 0.00 N ATOM 873 CA GLY A 65 -2.515 -6.294 -4.079 1.00 0.00 C ATOM 874 C GLY A 65 -3.579 -5.705 -3.177 1.00 0.00 C ATOM 875 O GLY A 65 -3.447 -4.572 -2.732 1.00 0.00 O ATOM 0 H GLY A 65 -1.358 -7.496 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.274 -5.585 -4.871 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.901 -7.192 -4.561 1.00 0.00 H new ATOM 879 N CYS A 66 -4.617 -6.493 -2.896 1.00 0.00 N ATOM 880 CA CYS A 66 -5.716 -6.080 -2.015 1.00 0.00 C ATOM 881 C CYS A 66 -6.667 -7.237 -1.726 1.00 0.00 C ATOM 882 O CYS A 66 -6.922 -8.082 -2.584 1.00 0.00 O ATOM 883 CB CYS A 66 -6.506 -4.894 -2.593 1.00 0.00 C ATOM 884 SG CYS A 66 -5.774 -3.255 -2.288 1.00 0.00 S ATOM 0 H CYS A 66 -4.722 -7.436 -3.271 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.254 -5.761 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -6.607 -5.035 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.512 -4.909 -2.174 1.00 0.00 H new ATOM 889 N PRO A 67 -7.208 -7.276 -0.497 1.00 0.00 N ATOM 890 CA PRO A 67 -8.146 -8.319 -0.066 1.00 0.00 C ATOM 891 C PRO A 67 -9.486 -8.227 -0.791 1.00 0.00 C ATOM 892 O PRO A 67 -9.591 -7.597 -1.842 1.00 0.00 O ATOM 893 CB PRO A 67 -8.330 -8.036 1.429 1.00 0.00 C ATOM 894 CG PRO A 67 -8.014 -6.589 1.583 1.00 0.00 C ATOM 895 CD PRO A 67 -6.945 -6.295 0.572 1.00 0.00 C ATOM 0 HA PRO A 67 -7.771 -9.319 -0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -9.348 -8.255 1.751 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.665 -8.653 2.033 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.897 -5.975 1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -7.668 -6.369 2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -7.011 -5.271 0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -5.948 -6.418 0.994 1.00 0.00 H new ATOM 903 N ARG A 68 -10.508 -8.859 -0.220 1.00 0.00 N ATOM 904 CA ARG A 68 -11.841 -8.846 -0.811 1.00 0.00 C ATOM 905 C ARG A 68 -12.873 -8.324 0.184 1.00 0.00 C ATOM 906 O ARG A 68 -13.773 -9.054 0.599 1.00 0.00 O ATOM 907 CB ARG A 68 -12.229 -10.252 -1.273 1.00 0.00 C ATOM 908 CG ARG A 68 -11.480 -10.714 -2.512 1.00 0.00 C ATOM 909 CD ARG A 68 -12.343 -10.599 -3.758 1.00 0.00 C ATOM 910 NE ARG A 68 -12.599 -9.208 -4.121 1.00 0.00 N ATOM 911 CZ ARG A 68 -13.038 -8.828 -5.316 1.00 0.00 C ATOM 912 NH1 ARG A 68 -13.269 -9.732 -6.258 1.00 0.00 N ATOM 913 NH2 ARG A 68 -13.248 -7.543 -5.569 1.00 0.00 N ATOM 0 H ARG A 68 -10.438 -9.386 0.651 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.823 -8.178 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -12.042 -10.956 -0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.300 -10.276 -1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -10.577 -10.116 -2.637 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -11.162 -11.749 -2.382 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -11.850 -11.105 -4.588 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -13.291 -11.110 -3.591 1.00 0.00 H new ATOM 0 HE ARG A 68 -12.431 -8.488 -3.418 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -13.110 -10.721 -6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -13.606 -9.438 -7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -13.072 -6.845 -4.846 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -13.585 -7.252 -6.487 1.00 0.00 H new ATOM 927 N ASN A 69 -12.737 -7.057 0.563 1.00 0.00 N ATOM 928 CA ASN A 69 -13.661 -6.441 1.509 1.00 0.00 C ATOM 929 C ASN A 69 -14.011 -5.018 1.085 1.00 0.00 C ATOM 930 O ASN A 69 -13.175 -4.296 0.542 1.00 0.00 O ATOM 931 CB ASN A 69 -13.055 -6.431 2.913 1.00 0.00 C ATOM 932 CG ASN A 69 -13.028 -7.810 3.541 1.00 0.00 C ATOM 933 OD1 ASN A 69 -14.024 -8.270 4.100 1.00 0.00 O ATOM 934 ND2 ASN A 69 -11.884 -8.478 3.452 1.00 0.00 N ATOM 0 H ASN A 69 -11.998 -6.438 0.230 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.576 -7.033 1.518 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -12.040 -6.037 2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -13.629 -5.757 3.549 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -11.806 -9.411 3.856 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -11.084 -8.058 2.979 1.00 0.00 H new ATOM 941 N PRO A 70 -15.263 -4.602 1.328 1.00 0.00 N ATOM 942 CA PRO A 70 -15.740 -3.261 0.971 1.00 0.00 C ATOM 943 C PRO A 70 -14.851 -2.153 1.527 1.00 0.00 C ATOM 944 O PRO A 70 -14.603 -2.084 2.731 1.00 0.00 O ATOM 945 CB PRO A 70 -17.131 -3.198 1.608 1.00 0.00 C ATOM 946 CG PRO A 70 -17.564 -4.619 1.717 1.00 0.00 C ATOM 947 CD PRO A 70 -16.313 -5.413 1.968 1.00 0.00 C ATOM 0 HA PRO A 70 -15.739 -3.107 -0.108 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -17.097 -2.719 2.586 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -17.822 -2.620 0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -18.278 -4.748 2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -18.058 -4.948 0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -16.127 -5.544 3.034 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -16.374 -6.409 1.531 1.00 0.00 H new ATOM 955 N PHE A 71 -14.380 -1.283 0.639 1.00 0.00 N ATOM 956 CA PHE A 71 -13.524 -0.169 1.032 1.00 0.00 C ATOM 957 C PHE A 71 -13.979 1.120 0.340 1.00 0.00 C ATOM 958 O PHE A 71 -15.000 1.697 0.713 1.00 0.00 O ATOM 959 CB PHE A 71 -12.065 -0.483 0.697 1.00 0.00 C ATOM 960 CG PHE A 71 -11.560 -1.744 1.337 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.959 -2.097 2.616 1.00 0.00 C ATOM 962 CD2 PHE A 71 -10.688 -2.578 0.657 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.496 -3.259 3.205 1.00 0.00 C ATOM 964 CE2 PHE A 71 -10.222 -3.740 1.240 1.00 0.00 C ATOM 965 CZ PHE A 71 -10.627 -4.082 2.516 1.00 0.00 C ATOM 0 H PHE A 71 -14.578 -1.328 -0.361 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.604 -0.023 2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -11.959 -0.567 -0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.440 0.352 1.015 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -12.639 -1.457 3.159 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -10.369 -2.317 -0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -11.814 -3.523 4.203 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.542 -4.381 0.699 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.265 -4.991 2.973 1.00 0.00 H new ATOM 975 N HIS A 72 -13.233 1.568 -0.672 1.00 0.00 N ATOM 976 CA HIS A 72 -13.590 2.779 -1.400 1.00 0.00 C ATOM 977 C HIS A 72 -15.085 2.806 -1.704 1.00 0.00 C ATOM 978 O HIS A 72 -15.551 2.141 -2.629 1.00 0.00 O ATOM 979 CB HIS A 72 -12.791 2.866 -2.702 1.00 0.00 C ATOM 980 CG HIS A 72 -13.055 4.114 -3.485 1.00 0.00 C ATOM 981 ND1 HIS A 72 -13.274 4.117 -4.847 1.00 0.00 N ATOM 982 CD2 HIS A 72 -13.138 5.407 -3.091 1.00 0.00 C ATOM 983 CE1 HIS A 72 -13.478 5.357 -5.256 1.00 0.00 C ATOM 984 NE2 HIS A 72 -13.401 6.157 -4.210 1.00 0.00 N ATOM 0 H HIS A 72 -12.383 1.111 -1.002 1.00 0.00 H new ATOM 0 HA HIS A 72 -13.348 3.638 -0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.727 2.811 -2.470 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -13.027 2.001 -3.322 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -13.019 5.779 -2.084 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -13.674 5.663 -6.273 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -13.518 7.170 -4.230 1.00 0.00 H new ATOM 993 N ALA A 73 -15.831 3.576 -0.919 1.00 0.00 N ATOM 994 CA ALA A 73 -17.273 3.687 -1.106 1.00 0.00 C ATOM 995 C ALA A 73 -17.938 2.315 -1.064 1.00 0.00 C ATOM 996 O ALA A 73 -18.806 2.054 -1.923 1.00 0.00 O ATOM 997 CB ALA A 73 -17.583 4.385 -2.422 1.00 0.00 C ATOM 998 OXT ALA A 73 -17.585 1.514 -0.174 1.00 0.00 O ATOM 0 H ALA A 73 -15.461 4.132 -0.148 1.00 0.00 H new ATOM 0 HA ALA A 73 -17.676 4.284 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -18.663 4.461 -2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -17.147 5.384 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -17.161 3.811 -3.247 1.00 0.00 H new TER 1004 ALA A 73