USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 446 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 28 CYS SG : rot 137:sc= -2.64 USER MOD Set 1.2: A 31 CYS SG : rot 180:sc= 0.0801 USER MOD Set 1.3: A 56 CYS SG : rot -73:sc= 1.4! USER MOD Set 1.4: A 59 CYS SG : rot -51:sc= -6.37! USER MOD Set 2.1: A 12 CYS SG : rot -164:sc= -1.79! USER MOD Set 2.2: A 15 CYS SG : rot -28:sc= -2.64! USER MOD Set 2.3: A 36 CYS SG : rot -131:sc= -0.266! USER MOD Set 2.4: A 39 CYS SG : rot 120:sc= -2.39! USER MOD Set 3.1: A 20 SER OG : rot 120:sc= 0.763 USER MOD Set 3.2: A 22 THR OG1 : rot 180:sc= 0.882 USER MOD Set 4.1: A 13 MET CE :methyl 155:sc= -3.48 (180deg=-3.07!) USER MOD Set 4.2: A 33 ASN : amide:sc= -4.08 K(o=-7.6,f=-16!) USER MOD Single : A 7 ASN : amide:sc= -0.0663 K(o=-0.066,f=-7.2!) USER MOD Single : A 10 GLN : amide:sc= -1.11! X(o=-1.1!,f=-1.5) USER MOD Single : A 11 ASN :FLIP amide:sc= -2.03 F(o=-5!,f=-2) USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -4.46! (180deg=-5.92!) USER MOD Single : A 26 HIS : no HE2:sc= -8.57! C(o=-8.6!,f=-14!) USER MOD Single : A 27 HIS : no HE2:sc= -0.895! C(o=-0.9!,f=-8.1!) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0917 F(o=-1.2,f=-0.092) USER MOD Single : A 40 SER OG : rot -29:sc= 0.924 USER MOD Single : A 42 LYS NZ :NH3+ -168:sc= 1.17 (180deg=0.959) USER MOD Single : A 43 ASN :FLIP amide:sc= -1.8 F(o=-4.2!,f=-1.8) USER MOD Single : A 46 THR OG1 : rot 170:sc= 0.0101 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN :FLIP amide:sc= -0.111 F(o=-0.67,f=-0.11) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0.04) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 8.851 -4.160 -3.068 1.00 0.00 N ATOM 74 CA ALA A 4 9.174 -2.783 -3.541 1.00 0.00 C ATOM 75 C ALA A 4 8.806 -1.753 -2.470 1.00 0.00 C ATOM 76 O ALA A 4 7.758 -1.140 -2.521 1.00 0.00 O ATOM 77 CB ALA A 4 8.319 -2.584 -4.791 1.00 0.00 C ATOM 0 HA ALA A 4 10.237 -2.657 -3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.500 -1.590 -5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.581 -3.337 -5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.265 -2.683 -4.531 1.00 0.00 H new ATOM 83 N GLU A 5 9.658 -1.560 -1.504 1.00 0.00 N ATOM 84 CA GLU A 5 9.355 -0.569 -0.430 1.00 0.00 C ATOM 85 C GLU A 5 10.073 0.755 -0.707 1.00 0.00 C ATOM 86 O GLU A 5 10.854 1.228 0.097 1.00 0.00 O ATOM 87 CB GLU A 5 9.882 -1.204 0.856 1.00 0.00 C ATOM 88 CG GLU A 5 9.572 -0.288 2.041 1.00 0.00 C ATOM 89 CD GLU A 5 9.400 -1.129 3.306 1.00 0.00 C ATOM 90 OE1 GLU A 5 10.100 -2.121 3.433 1.00 0.00 O ATOM 91 OE2 GLU A 5 8.571 -0.768 4.126 1.00 0.00 O ATOM 0 H GLU A 5 10.551 -2.044 -1.410 1.00 0.00 H new ATOM 0 HA GLU A 5 8.290 -0.344 -0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.422 -2.180 1.007 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.957 -1.367 0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 5 10.378 0.433 2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.664 0.283 1.845 1.00 0.00 H new ATOM 98 N ASP A 6 9.814 1.359 -1.834 1.00 0.00 N ATOM 99 CA ASP A 6 10.481 2.653 -2.157 1.00 0.00 C ATOM 100 C ASP A 6 12.002 2.480 -2.153 1.00 0.00 C ATOM 101 O ASP A 6 12.746 3.436 -2.060 1.00 0.00 O ATOM 102 CB ASP A 6 10.044 3.611 -1.046 1.00 0.00 C ATOM 103 CG ASP A 6 10.521 5.027 -1.373 1.00 0.00 C ATOM 104 OD1 ASP A 6 11.689 5.304 -1.151 1.00 0.00 O ATOM 105 OD2 ASP A 6 9.711 5.811 -1.837 1.00 0.00 O ATOM 0 H ASP A 6 9.170 1.013 -2.545 1.00 0.00 H new ATOM 0 HA ASP A 6 10.208 3.024 -3.145 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.959 3.596 -0.945 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.457 3.289 -0.090 1.00 0.00 H new ATOM 110 N ASN A 7 12.469 1.266 -2.259 1.00 0.00 N ATOM 111 CA ASN A 7 13.942 1.037 -2.267 1.00 0.00 C ATOM 112 C ASN A 7 14.597 1.910 -3.339 1.00 0.00 C ATOM 113 O ASN A 7 15.733 2.321 -3.216 1.00 0.00 O ATOM 114 CB ASN A 7 14.109 -0.448 -2.599 1.00 0.00 C ATOM 115 CG ASN A 7 13.238 -1.284 -1.659 1.00 0.00 C ATOM 116 OD1 ASN A 7 12.139 -1.667 -2.008 1.00 0.00 O ATOM 117 ND2 ASN A 7 13.687 -1.590 -0.471 1.00 0.00 N ATOM 0 H ASN A 7 11.897 0.426 -2.340 1.00 0.00 H new ATOM 0 HA ASN A 7 14.411 1.293 -1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 7 13.826 -0.634 -3.635 1.00 0.00 H new ATOM 0 HB3 ASN A 7 15.155 -0.739 -2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.115 -2.150 0.162 1.00 0.00 H new ATOM 0 HD22 ASN A 7 14.609 -1.269 -0.176 1.00 0.00 H new ATOM 124 N GLU A 8 13.879 2.193 -4.388 1.00 0.00 N ATOM 125 CA GLU A 8 14.435 3.043 -5.481 1.00 0.00 C ATOM 126 C GLU A 8 13.435 3.104 -6.640 1.00 0.00 C ATOM 127 O GLU A 8 13.808 3.180 -7.794 1.00 0.00 O ATOM 128 CB GLU A 8 15.723 2.341 -5.921 1.00 0.00 C ATOM 129 CG GLU A 8 16.857 3.365 -6.027 1.00 0.00 C ATOM 130 CD GLU A 8 17.479 3.297 -7.425 1.00 0.00 C ATOM 131 OE1 GLU A 8 16.728 3.279 -8.386 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.695 3.265 -7.508 1.00 0.00 O ATOM 0 H GLU A 8 12.923 1.870 -4.538 1.00 0.00 H new ATOM 0 HA GLU A 8 14.626 4.067 -5.159 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.988 1.563 -5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 8 15.571 1.851 -6.883 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.475 4.368 -5.836 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.615 3.163 -5.270 1.00 0.00 H new ATOM 139 N VAL A 9 12.164 3.062 -6.338 1.00 0.00 N ATOM 140 CA VAL A 9 11.135 3.106 -7.417 1.00 0.00 C ATOM 141 C VAL A 9 10.794 4.555 -7.785 1.00 0.00 C ATOM 142 O VAL A 9 11.218 5.061 -8.804 1.00 0.00 O ATOM 143 CB VAL A 9 9.918 2.389 -6.828 1.00 0.00 C ATOM 144 CG1 VAL A 9 8.857 2.202 -7.915 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.347 1.021 -6.293 1.00 0.00 C ATOM 0 H VAL A 9 11.794 2.999 -5.389 1.00 0.00 H new ATOM 0 HA VAL A 9 11.482 2.633 -8.336 1.00 0.00 H new ATOM 0 HB VAL A 9 9.502 2.985 -6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.991 1.691 -7.494 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.553 3.176 -8.298 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.270 1.605 -8.728 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.482 0.507 -5.873 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.762 0.426 -7.106 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.102 1.154 -5.518 1.00 0.00 H new ATOM 155 N GLN A 10 10.027 5.222 -6.968 1.00 0.00 N ATOM 156 CA GLN A 10 9.657 6.634 -7.278 1.00 0.00 C ATOM 157 C GLN A 10 9.048 6.725 -8.678 1.00 0.00 C ATOM 158 O GLN A 10 9.204 7.712 -9.370 1.00 0.00 O ATOM 159 CB GLN A 10 10.972 7.415 -7.216 1.00 0.00 C ATOM 160 CG GLN A 10 11.643 7.205 -5.853 1.00 0.00 C ATOM 161 CD GLN A 10 10.593 7.273 -4.739 1.00 0.00 C ATOM 162 OE1 GLN A 10 10.173 8.344 -4.348 1.00 0.00 O ATOM 163 NE2 GLN A 10 10.151 6.167 -4.208 1.00 0.00 N ATOM 0 H GLN A 10 9.640 4.852 -6.100 1.00 0.00 H new ATOM 0 HA GLN A 10 8.917 7.027 -6.581 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.638 7.085 -8.013 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.782 8.476 -7.378 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.147 6.239 -5.831 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.406 7.966 -5.692 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.503 5.268 -4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 10 9.453 6.201 -3.465 1.00 0.00 H new ATOM 172 N ASN A 11 8.360 5.704 -9.106 1.00 0.00 N ATOM 173 CA ASN A 11 7.752 5.741 -10.465 1.00 0.00 C ATOM 174 C ASN A 11 6.809 4.551 -10.660 1.00 0.00 C ATOM 175 O ASN A 11 7.239 3.417 -10.730 1.00 0.00 O ATOM 176 CB ASN A 11 8.938 5.641 -11.422 1.00 0.00 C ATOM 177 CG ASN A 11 8.666 6.481 -12.669 1.00 0.00 C ATOM 178 OD1 ASN A 11 7.435 6.733 -13.016 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 9.584 6.911 -13.339 1.00 0.00 N flip ATOM 0 H ASN A 11 8.193 4.849 -8.576 1.00 0.00 H new ATOM 0 HA ASN A 11 7.161 6.642 -10.630 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.846 5.988 -10.929 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.105 4.601 -11.702 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.548 6.715 -13.069 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.391 7.468 -14.171 1.00 0.00 H new ATOM 186 N CYS A 12 5.530 4.793 -10.760 1.00 0.00 N ATOM 187 CA CYS A 12 4.582 3.664 -10.962 1.00 0.00 C ATOM 188 C CYS A 12 5.097 2.754 -12.081 1.00 0.00 C ATOM 189 O CYS A 12 5.992 3.106 -12.821 1.00 0.00 O ATOM 190 CB CYS A 12 3.261 4.334 -11.366 1.00 0.00 C ATOM 191 SG CYS A 12 2.176 3.143 -12.200 1.00 0.00 S ATOM 0 H CYS A 12 5.104 5.718 -10.711 1.00 0.00 H new ATOM 0 HA CYS A 12 4.465 3.042 -10.074 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.763 4.732 -10.482 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.461 5.178 -12.026 1.00 0.00 H new ATOM 0 HG CYS A 12 1.227 3.780 -12.819 1.00 0.00 H new ATOM 197 N MET A 13 4.535 1.588 -12.210 1.00 0.00 N ATOM 198 CA MET A 13 4.979 0.660 -13.286 1.00 0.00 C ATOM 199 C MET A 13 4.154 0.909 -14.549 1.00 0.00 C ATOM 200 O MET A 13 4.681 1.078 -15.630 1.00 0.00 O ATOM 201 CB MET A 13 4.708 -0.734 -12.734 1.00 0.00 C ATOM 202 CG MET A 13 5.407 -0.878 -11.386 1.00 0.00 C ATOM 203 SD MET A 13 7.061 -1.561 -11.640 1.00 0.00 S ATOM 204 CE MET A 13 6.579 -3.301 -11.580 1.00 0.00 C ATOM 0 H MET A 13 3.785 1.235 -11.616 1.00 0.00 H new ATOM 0 HA MET A 13 6.027 0.793 -13.553 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.636 -0.892 -12.621 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.071 -1.491 -13.429 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.473 0.092 -10.893 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.829 -1.530 -10.731 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.304 -3.899 -12.133 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.549 -3.635 -10.543 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.593 -3.421 -12.028 1.00 0.00 H new ATOM 214 N ALA A 14 2.859 0.936 -14.411 1.00 0.00 N ATOM 215 CA ALA A 14 1.977 1.178 -15.589 1.00 0.00 C ATOM 216 C ALA A 14 2.115 2.625 -16.071 1.00 0.00 C ATOM 217 O ALA A 14 2.965 2.940 -16.881 1.00 0.00 O ATOM 218 CB ALA A 14 0.563 0.919 -15.077 1.00 0.00 C ATOM 0 H ALA A 14 2.369 0.800 -13.527 1.00 0.00 H new ATOM 0 HA ALA A 14 2.233 0.539 -16.434 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.151 1.076 -15.885 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.488 -0.108 -14.720 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.341 1.604 -14.259 1.00 0.00 H new ATOM 224 N CYS A 15 1.290 3.515 -15.580 1.00 0.00 N ATOM 225 CA CYS A 15 1.399 4.931 -16.025 1.00 0.00 C ATOM 226 C CYS A 15 2.869 5.354 -15.985 1.00 0.00 C ATOM 227 O CYS A 15 3.302 6.212 -16.728 1.00 0.00 O ATOM 228 CB CYS A 15 0.545 5.743 -15.037 1.00 0.00 C ATOM 229 SG CYS A 15 1.405 5.912 -13.455 1.00 0.00 S ATOM 0 H CYS A 15 0.555 3.323 -14.899 1.00 0.00 H new ATOM 0 HA CYS A 15 1.049 5.086 -17.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.336 6.729 -15.452 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.415 5.250 -14.886 1.00 0.00 H new ATOM 0 HG CYS A 15 2.189 4.891 -13.276 1.00 0.00 H new ATOM 235 N GLY A 16 3.641 4.736 -15.131 1.00 0.00 N ATOM 236 CA GLY A 16 5.092 5.076 -15.044 1.00 0.00 C ATOM 237 C GLY A 16 5.257 6.570 -14.782 1.00 0.00 C ATOM 238 O GLY A 16 6.091 7.227 -15.373 1.00 0.00 O ATOM 0 H GLY A 16 3.329 4.008 -14.488 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.562 4.503 -14.245 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.596 4.802 -15.971 1.00 0.00 H new ATOM 242 N LYS A 17 4.472 7.112 -13.898 1.00 0.00 N ATOM 243 CA LYS A 17 4.585 8.564 -13.597 1.00 0.00 C ATOM 244 C LYS A 17 5.572 8.797 -12.451 1.00 0.00 C ATOM 245 O LYS A 17 5.682 8.000 -11.540 1.00 0.00 O ATOM 246 CB LYS A 17 3.178 8.993 -13.191 1.00 0.00 C ATOM 247 CG LYS A 17 2.819 8.350 -11.850 1.00 0.00 C ATOM 248 CD LYS A 17 2.892 9.402 -10.739 1.00 0.00 C ATOM 249 CE LYS A 17 1.997 10.593 -11.094 1.00 0.00 C ATOM 250 NZ LYS A 17 0.740 9.992 -11.622 1.00 0.00 N ATOM 0 H LYS A 17 3.756 6.613 -13.370 1.00 0.00 H new ATOM 0 HA LYS A 17 4.955 9.134 -14.449 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.125 10.079 -13.112 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.460 8.694 -13.954 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.817 7.924 -11.896 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.504 7.530 -11.634 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.575 8.966 -9.792 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.922 9.735 -10.608 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.800 11.213 -10.219 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.470 11.234 -11.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.032 10.685 -11.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.875 9.723 -12.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.498 9.148 -11.065 1.00 0.00 H new ATOM 264 N GLY A 18 6.289 9.888 -12.485 1.00 0.00 N ATOM 265 CA GLY A 18 7.264 10.173 -11.395 1.00 0.00 C ATOM 266 C GLY A 18 6.505 10.573 -10.130 1.00 0.00 C ATOM 267 O GLY A 18 6.078 11.701 -9.982 1.00 0.00 O ATOM 0 H GLY A 18 6.241 10.593 -13.220 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.878 9.293 -11.202 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.940 10.974 -11.696 1.00 0.00 H new ATOM 271 N PHE A 19 6.332 9.653 -9.221 1.00 0.00 N ATOM 272 CA PHE A 19 5.599 9.967 -7.960 1.00 0.00 C ATOM 273 C PHE A 19 5.976 11.363 -7.453 1.00 0.00 C ATOM 274 O PHE A 19 7.136 11.719 -7.395 1.00 0.00 O ATOM 275 CB PHE A 19 6.049 8.893 -6.971 1.00 0.00 C ATOM 276 CG PHE A 19 5.437 7.569 -7.357 1.00 0.00 C ATOM 277 CD1 PHE A 19 4.089 7.505 -7.725 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.217 6.405 -7.348 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.519 6.279 -8.082 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.645 5.177 -7.706 1.00 0.00 C ATOM 281 CZ PHE A 19 4.296 5.115 -8.073 1.00 0.00 C ATOM 0 H PHE A 19 6.668 8.693 -9.297 1.00 0.00 H new ATOM 0 HA PHE A 19 4.518 9.970 -8.099 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.136 8.817 -6.969 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.747 9.165 -5.960 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.488 8.403 -7.733 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.258 6.454 -7.065 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.478 6.230 -8.365 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.245 4.279 -7.699 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.854 4.169 -8.349 1.00 0.00 H new ATOM 291 N SER A 20 5.003 12.157 -7.091 1.00 0.00 N ATOM 292 CA SER A 20 5.310 13.529 -6.594 1.00 0.00 C ATOM 293 C SER A 20 4.436 13.871 -5.384 1.00 0.00 C ATOM 294 O SER A 20 3.809 13.013 -4.794 1.00 0.00 O ATOM 295 CB SER A 20 4.981 14.454 -7.765 1.00 0.00 C ATOM 296 OG SER A 20 3.579 14.428 -8.002 1.00 0.00 O ATOM 0 H SER A 20 4.012 11.915 -7.118 1.00 0.00 H new ATOM 0 HA SER A 20 6.347 13.625 -6.271 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.306 15.471 -7.543 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.519 14.135 -8.658 1.00 0.00 H new ATOM 0 HG SER A 20 3.212 15.330 -7.891 1.00 0.00 H new ATOM 302 N VAL A 21 4.394 15.122 -5.012 1.00 0.00 N ATOM 303 CA VAL A 21 3.568 15.532 -3.840 1.00 0.00 C ATOM 304 C VAL A 21 2.075 15.403 -4.163 1.00 0.00 C ATOM 305 O VAL A 21 1.241 15.360 -3.281 1.00 0.00 O ATOM 306 CB VAL A 21 3.934 16.998 -3.601 1.00 0.00 C ATOM 307 CG1 VAL A 21 5.403 17.102 -3.191 1.00 0.00 C ATOM 308 CG2 VAL A 21 3.710 17.794 -4.890 1.00 0.00 C ATOM 0 H VAL A 21 4.898 15.880 -5.471 1.00 0.00 H new ATOM 0 HA VAL A 21 3.756 14.909 -2.966 1.00 0.00 H new ATOM 0 HB VAL A 21 3.307 17.402 -2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.660 18.148 -3.022 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.566 16.535 -2.274 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.032 16.698 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.970 18.839 -4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.337 17.387 -5.683 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.663 17.724 -5.184 1.00 0.00 H new ATOM 318 N THR A 22 1.733 15.351 -5.422 1.00 0.00 N ATOM 319 CA THR A 22 0.294 15.237 -5.803 1.00 0.00 C ATOM 320 C THR A 22 -0.130 13.768 -5.892 1.00 0.00 C ATOM 321 O THR A 22 -1.137 13.367 -5.341 1.00 0.00 O ATOM 322 CB THR A 22 0.195 15.900 -7.180 1.00 0.00 C ATOM 323 OG1 THR A 22 1.502 16.127 -7.693 1.00 0.00 O ATOM 324 CG2 THR A 22 -0.545 17.232 -7.059 1.00 0.00 C ATOM 0 H THR A 22 2.387 15.382 -6.204 1.00 0.00 H new ATOM 0 HA THR A 22 -0.358 15.708 -5.068 1.00 0.00 H new ATOM 0 HB THR A 22 -0.353 15.244 -7.857 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.438 16.550 -8.575 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.613 17.701 -8.041 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.548 17.057 -6.670 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.002 17.890 -6.380 1.00 0.00 H new ATOM 332 N VAL A 23 0.625 12.969 -6.591 1.00 0.00 N ATOM 333 CA VAL A 23 0.262 11.526 -6.730 1.00 0.00 C ATOM 334 C VAL A 23 1.062 10.670 -5.745 1.00 0.00 C ATOM 335 O VAL A 23 2.254 10.838 -5.585 1.00 0.00 O ATOM 336 CB VAL A 23 0.628 11.173 -8.174 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.433 9.671 -8.405 1.00 0.00 C ATOM 338 CG2 VAL A 23 -0.276 11.957 -9.129 1.00 0.00 C ATOM 0 H VAL A 23 1.479 13.250 -7.073 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.790 11.342 -6.513 1.00 0.00 H new ATOM 0 HB VAL A 23 1.671 11.432 -8.358 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.695 9.424 -9.434 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.074 9.112 -7.723 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.609 9.407 -8.222 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.019 11.709 -10.159 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.317 11.695 -8.942 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.136 13.026 -8.967 1.00 0.00 H new ATOM 348 N ARG A 24 0.415 9.745 -5.089 1.00 0.00 N ATOM 349 CA ARG A 24 1.140 8.873 -4.123 1.00 0.00 C ATOM 350 C ARG A 24 1.615 7.604 -4.829 1.00 0.00 C ATOM 351 O ARG A 24 1.479 7.462 -6.028 1.00 0.00 O ATOM 352 CB ARG A 24 0.116 8.529 -3.040 1.00 0.00 C ATOM 353 CG ARG A 24 -0.497 9.815 -2.488 1.00 0.00 C ATOM 354 CD ARG A 24 0.206 10.195 -1.183 1.00 0.00 C ATOM 355 NE ARG A 24 -0.338 9.252 -0.166 1.00 0.00 N ATOM 356 CZ ARG A 24 -1.411 9.568 0.505 1.00 0.00 C ATOM 357 NH1 ARG A 24 -1.541 10.768 1.000 1.00 0.00 N ATOM 358 NH2 ARG A 24 -2.357 8.687 0.677 1.00 0.00 N ATOM 0 H ARG A 24 -0.583 9.556 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 24 2.019 9.362 -3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.665 7.890 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.595 7.969 -2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.396 10.620 -3.216 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.564 9.676 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.288 10.097 -1.274 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.001 11.231 -0.911 1.00 0.00 H new ATOM 0 HE ARG A 24 0.128 8.361 0.005 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.804 11.459 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.380 11.015 1.525 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.258 7.750 0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.196 8.935 1.202 1.00 0.00 H new ATOM 372 N ARG A 25 2.165 6.677 -4.098 1.00 0.00 N ATOM 373 CA ARG A 25 2.638 5.418 -4.732 1.00 0.00 C ATOM 374 C ARG A 25 2.024 4.211 -4.013 1.00 0.00 C ATOM 375 O ARG A 25 1.917 4.184 -2.803 1.00 0.00 O ATOM 376 CB ARG A 25 4.172 5.459 -4.598 1.00 0.00 C ATOM 377 CG ARG A 25 4.650 4.542 -3.468 1.00 0.00 C ATOM 378 CD ARG A 25 6.041 4.978 -3.002 1.00 0.00 C ATOM 379 NE ARG A 25 6.039 4.753 -1.529 1.00 0.00 N ATOM 380 CZ ARG A 25 5.906 5.763 -0.714 1.00 0.00 C ATOM 381 NH1 ARG A 25 5.303 6.851 -1.113 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.376 5.686 0.502 1.00 0.00 N ATOM 0 H ARG A 25 2.307 6.737 -3.090 1.00 0.00 H new ATOM 0 HA ARG A 25 2.343 5.326 -5.777 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.631 5.153 -5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.496 6.481 -4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.948 4.580 -2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.679 3.509 -3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.822 4.395 -3.490 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.228 6.025 -3.242 1.00 0.00 H new ATOM 0 HE ARG A 25 6.142 3.809 -1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.936 6.911 -2.063 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.200 7.640 -0.475 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.847 4.837 0.814 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.272 6.475 1.140 1.00 0.00 H new ATOM 396 N HIS A 26 1.622 3.218 -4.748 1.00 0.00 N ATOM 397 CA HIS A 26 1.017 2.016 -4.112 1.00 0.00 C ATOM 398 C HIS A 26 1.404 0.777 -4.914 1.00 0.00 C ATOM 399 O HIS A 26 1.173 0.708 -6.105 1.00 0.00 O ATOM 400 CB HIS A 26 -0.491 2.249 -4.175 1.00 0.00 C ATOM 401 CG HIS A 26 -0.805 3.661 -3.764 1.00 0.00 C ATOM 402 ND1 HIS A 26 -0.682 4.097 -2.454 1.00 0.00 N ATOM 403 CD2 HIS A 26 -1.241 4.747 -4.482 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.039 5.394 -2.424 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.390 5.840 -3.634 1.00 0.00 N ATOM 0 H HIS A 26 1.686 3.185 -5.765 1.00 0.00 H new ATOM 0 HA HIS A 26 1.355 1.863 -3.087 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.855 2.065 -5.186 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.005 1.547 -3.519 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -0.377 3.537 -1.658 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.438 4.752 -5.544 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.042 6.001 -1.531 1.00 0.00 H new ATOM 413 N HIS A 27 2.006 -0.200 -4.293 1.00 0.00 N ATOM 414 CA HIS A 27 2.403 -1.395 -5.073 1.00 0.00 C ATOM 415 C HIS A 27 1.423 -2.551 -4.875 1.00 0.00 C ATOM 416 O HIS A 27 0.824 -2.707 -3.831 1.00 0.00 O ATOM 417 CB HIS A 27 3.807 -1.775 -4.600 1.00 0.00 C ATOM 418 CG HIS A 27 3.827 -2.024 -3.116 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.676 -2.095 -2.344 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.871 -2.232 -2.252 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.056 -2.338 -1.076 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.384 -2.431 -0.964 1.00 0.00 N ATOM 0 H HIS A 27 2.235 -0.220 -3.299 1.00 0.00 H new ATOM 0 HA HIS A 27 2.393 -1.176 -6.141 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.143 -2.668 -5.127 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.507 -0.977 -4.848 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.718 -1.984 -2.676 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.915 -2.240 -2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.370 -2.445 -0.249 1.00 0.00 H new ATOM 430 N CYS A 28 1.259 -3.362 -5.884 1.00 0.00 N ATOM 431 CA CYS A 28 0.323 -4.517 -5.782 1.00 0.00 C ATOM 432 C CYS A 28 0.927 -5.608 -4.896 1.00 0.00 C ATOM 433 O CYS A 28 2.013 -6.093 -5.147 1.00 0.00 O ATOM 434 CB CYS A 28 0.167 -5.015 -7.218 1.00 0.00 C ATOM 435 SG CYS A 28 -1.063 -6.339 -7.273 1.00 0.00 S ATOM 0 H CYS A 28 1.737 -3.273 -6.781 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.633 -4.243 -5.336 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.139 -4.194 -7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.124 -5.378 -7.593 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.835 -6.172 -8.305 1.00 0.00 H new ATOM 441 N ARG A 29 0.236 -5.991 -3.857 1.00 0.00 N ATOM 442 CA ARG A 29 0.774 -7.046 -2.949 1.00 0.00 C ATOM 443 C ARG A 29 0.727 -8.419 -3.628 1.00 0.00 C ATOM 444 O ARG A 29 1.310 -9.373 -3.150 1.00 0.00 O ATOM 445 CB ARG A 29 -0.150 -7.023 -1.731 1.00 0.00 C ATOM 446 CG ARG A 29 -0.078 -5.650 -1.061 1.00 0.00 C ATOM 447 CD ARG A 29 0.178 -5.828 0.438 1.00 0.00 C ATOM 448 NE ARG A 29 -0.371 -4.596 1.071 1.00 0.00 N ATOM 449 CZ ARG A 29 -1.022 -4.679 2.199 1.00 0.00 C ATOM 450 NH1 ARG A 29 -0.377 -4.919 3.309 1.00 0.00 N ATOM 451 NH2 ARG A 29 -2.317 -4.525 2.217 1.00 0.00 N ATOM 0 H ARG A 29 -0.678 -5.620 -3.597 1.00 0.00 H new ATOM 0 HA ARG A 29 1.815 -6.864 -2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.175 -7.238 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.143 -7.800 -1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.718 -5.056 -1.509 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.009 -5.106 -1.220 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.316 -6.722 0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.242 -5.938 0.646 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.238 -3.689 0.623 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.636 -5.042 3.294 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.886 -4.984 4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.821 -4.340 1.350 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.826 -4.590 3.098 1.00 0.00 H new ATOM 465 N GLN A 30 0.045 -8.532 -4.734 1.00 0.00 N ATOM 466 CA GLN A 30 -0.026 -9.852 -5.427 1.00 0.00 C ATOM 467 C GLN A 30 1.159 -10.003 -6.382 1.00 0.00 C ATOM 468 O GLN A 30 2.082 -10.751 -6.128 1.00 0.00 O ATOM 469 CB GLN A 30 -1.344 -9.831 -6.203 1.00 0.00 C ATOM 470 CG GLN A 30 -2.423 -10.552 -5.393 1.00 0.00 C ATOM 471 CD GLN A 30 -2.747 -11.896 -6.050 1.00 0.00 C ATOM 472 OE1 GLN A 30 -3.762 -11.983 -6.867 1.00 0.00 O flip ATOM 473 NE2 GLN A 30 -2.069 -12.877 -5.817 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.464 -7.773 -5.187 1.00 0.00 H new ATOM 0 HA GLN A 30 0.015 -10.688 -4.729 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.647 -8.802 -6.398 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.216 -10.315 -7.171 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.080 -10.709 -4.370 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.321 -9.937 -5.337 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.276 -12.809 -5.179 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.293 -13.768 -6.260 1.00 0.00 H new ATOM 482 N CYS A 31 1.142 -9.297 -7.478 1.00 0.00 N ATOM 483 CA CYS A 31 2.272 -9.398 -8.444 1.00 0.00 C ATOM 484 C CYS A 31 3.533 -8.781 -7.836 1.00 0.00 C ATOM 485 O CYS A 31 4.635 -9.239 -8.068 1.00 0.00 O ATOM 486 CB CYS A 31 1.822 -8.598 -9.669 1.00 0.00 C ATOM 487 SG CYS A 31 0.149 -9.098 -10.144 1.00 0.00 S ATOM 0 H CYS A 31 0.396 -8.655 -7.747 1.00 0.00 H new ATOM 0 HA CYS A 31 2.509 -10.431 -8.699 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.844 -7.531 -9.446 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.511 -8.765 -10.497 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.230 -8.415 -11.183 1.00 0.00 H new ATOM 493 N GLY A 32 3.379 -7.744 -7.060 1.00 0.00 N ATOM 494 CA GLY A 32 4.566 -7.092 -6.438 1.00 0.00 C ATOM 495 C GLY A 32 5.052 -5.962 -7.344 1.00 0.00 C ATOM 496 O GLY A 32 6.221 -5.860 -7.655 1.00 0.00 O ATOM 0 H GLY A 32 2.481 -7.319 -6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.307 -6.700 -5.455 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.361 -7.823 -6.290 1.00 0.00 H new ATOM 500 N ASN A 33 4.159 -5.113 -7.777 1.00 0.00 N ATOM 501 CA ASN A 33 4.571 -3.991 -8.671 1.00 0.00 C ATOM 502 C ASN A 33 4.171 -2.648 -8.057 1.00 0.00 C ATOM 503 O ASN A 33 3.263 -2.574 -7.257 1.00 0.00 O ATOM 504 CB ASN A 33 3.808 -4.222 -9.976 1.00 0.00 C ATOM 505 CG ASN A 33 4.295 -5.514 -10.631 1.00 0.00 C ATOM 506 OD1 ASN A 33 5.471 -5.670 -10.894 1.00 0.00 O ATOM 507 ND2 ASN A 33 3.433 -6.453 -10.907 1.00 0.00 N ATOM 0 H ASN A 33 3.165 -5.147 -7.552 1.00 0.00 H new ATOM 0 HA ASN A 33 5.650 -3.965 -8.824 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.738 -4.284 -9.778 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.959 -3.380 -10.652 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.746 -7.320 -11.344 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.446 -6.321 -10.686 1.00 0.00 H new ATOM 514 N ILE A 34 4.838 -1.587 -8.432 1.00 0.00 N ATOM 515 CA ILE A 34 4.494 -0.244 -7.876 1.00 0.00 C ATOM 516 C ILE A 34 3.483 0.463 -8.795 1.00 0.00 C ATOM 517 O ILE A 34 3.752 0.703 -9.954 1.00 0.00 O ATOM 518 CB ILE A 34 5.820 0.521 -7.857 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.726 -0.045 -6.755 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.555 2.005 -7.593 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.246 0.438 -5.384 1.00 0.00 C ATOM 0 H ILE A 34 5.608 -1.593 -9.101 1.00 0.00 H new ATOM 0 HA ILE A 34 4.040 -0.306 -6.887 1.00 0.00 H new ATOM 0 HB ILE A 34 6.314 0.410 -8.822 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.717 -1.134 -6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.756 0.271 -6.921 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.501 2.547 -7.580 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.918 2.407 -8.381 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.058 2.120 -6.630 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.894 0.032 -4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.278 1.527 -5.350 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.223 0.100 -5.217 1.00 0.00 H new ATOM 533 N PHE A 35 2.327 0.800 -8.290 1.00 0.00 N ATOM 534 CA PHE A 35 1.313 1.493 -9.144 1.00 0.00 C ATOM 535 C PHE A 35 0.927 2.838 -8.519 1.00 0.00 C ATOM 536 O PHE A 35 0.947 2.997 -7.315 1.00 0.00 O ATOM 537 CB PHE A 35 0.116 0.541 -9.181 1.00 0.00 C ATOM 538 CG PHE A 35 0.487 -0.701 -9.963 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.037 -0.583 -11.248 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.286 -1.969 -9.405 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.384 -1.730 -11.970 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.632 -3.118 -10.129 1.00 0.00 C ATOM 543 CZ PHE A 35 1.182 -2.998 -11.410 1.00 0.00 C ATOM 0 H PHE A 35 2.039 0.627 -7.327 1.00 0.00 H new ATOM 0 HA PHE A 35 1.687 1.711 -10.145 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.180 0.271 -8.167 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.740 1.033 -9.643 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.193 0.394 -11.680 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.136 -2.062 -8.415 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.808 -1.638 -12.959 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.474 -4.096 -9.698 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.451 -3.883 -11.967 1.00 0.00 H new ATOM 553 N CYS A 36 0.586 3.813 -9.323 1.00 0.00 N ATOM 554 CA CYS A 36 0.215 5.143 -8.752 1.00 0.00 C ATOM 555 C CYS A 36 -1.225 5.118 -8.221 1.00 0.00 C ATOM 556 O CYS A 36 -1.971 4.187 -8.458 1.00 0.00 O ATOM 557 CB CYS A 36 0.366 6.139 -9.905 1.00 0.00 C ATOM 558 SG CYS A 36 -1.002 5.943 -11.075 1.00 0.00 S ATOM 0 H CYS A 36 0.548 3.747 -10.340 1.00 0.00 H new ATOM 0 HA CYS A 36 0.848 5.417 -7.908 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.381 7.158 -9.517 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.316 5.978 -10.414 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.530 5.854 -12.283 1.00 0.00 H new ATOM 564 N ALA A 37 -1.612 6.128 -7.488 1.00 0.00 N ATOM 565 CA ALA A 37 -2.992 6.170 -6.915 1.00 0.00 C ATOM 566 C ALA A 37 -4.055 5.807 -7.962 1.00 0.00 C ATOM 567 O ALA A 37 -5.147 5.394 -7.624 1.00 0.00 O ATOM 568 CB ALA A 37 -3.175 7.613 -6.450 1.00 0.00 C ATOM 0 H ALA A 37 -1.028 6.932 -7.259 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.110 5.448 -6.107 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.167 7.732 -6.014 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.419 7.853 -5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.070 8.286 -7.301 1.00 0.00 H new ATOM 574 N GLU A 38 -3.759 5.961 -9.223 1.00 0.00 N ATOM 575 CA GLU A 38 -4.772 5.623 -10.267 1.00 0.00 C ATOM 576 C GLU A 38 -4.663 4.146 -10.652 1.00 0.00 C ATOM 577 O GLU A 38 -5.654 3.482 -10.884 1.00 0.00 O ATOM 578 CB GLU A 38 -4.437 6.517 -11.463 1.00 0.00 C ATOM 579 CG GLU A 38 -5.267 6.083 -12.674 1.00 0.00 C ATOM 580 CD GLU A 38 -4.700 6.729 -13.940 1.00 0.00 C ATOM 581 OE1 GLU A 38 -3.495 6.901 -14.003 1.00 0.00 O ATOM 582 OE2 GLU A 38 -5.481 7.040 -14.824 1.00 0.00 O ATOM 0 H GLU A 38 -2.866 6.304 -9.576 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.791 5.786 -9.916 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.645 7.559 -11.221 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.374 6.450 -11.694 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.251 4.997 -12.769 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.308 6.376 -12.538 1.00 0.00 H new ATOM 589 N CYS A 39 -3.469 3.623 -10.718 1.00 0.00 N ATOM 590 CA CYS A 39 -3.305 2.189 -11.084 1.00 0.00 C ATOM 591 C CYS A 39 -3.651 1.302 -9.888 1.00 0.00 C ATOM 592 O CYS A 39 -4.246 0.251 -10.030 1.00 0.00 O ATOM 593 CB CYS A 39 -1.832 2.045 -11.458 1.00 0.00 C ATOM 594 SG CYS A 39 -1.586 2.644 -13.149 1.00 0.00 S ATOM 0 H CYS A 39 -2.601 4.127 -10.534 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.961 1.888 -11.901 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.211 2.612 -10.765 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.525 1.002 -11.381 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.742 3.632 -13.141 1.00 0.00 H new ATOM 600 N SER A 40 -3.282 1.718 -8.709 1.00 0.00 N ATOM 601 CA SER A 40 -3.585 0.906 -7.497 1.00 0.00 C ATOM 602 C SER A 40 -4.932 1.318 -6.900 1.00 0.00 C ATOM 603 O SER A 40 -5.186 1.123 -5.729 1.00 0.00 O ATOM 604 CB SER A 40 -2.459 1.222 -6.522 1.00 0.00 C ATOM 605 OG SER A 40 -2.770 0.672 -5.248 1.00 0.00 O ATOM 0 H SER A 40 -2.782 2.589 -8.532 1.00 0.00 H new ATOM 0 HA SER A 40 -3.650 -0.158 -7.723 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.519 0.810 -6.889 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.324 2.301 -6.442 1.00 0.00 H new ATOM 0 HG SER A 40 -3.743 0.643 -5.133 1.00 0.00 H new ATOM 611 N ALA A 41 -5.794 1.894 -7.690 1.00 0.00 N ATOM 612 CA ALA A 41 -7.121 2.323 -7.158 1.00 0.00 C ATOM 613 C ALA A 41 -8.099 1.141 -7.109 1.00 0.00 C ATOM 614 O ALA A 41 -9.276 1.294 -7.369 1.00 0.00 O ATOM 615 CB ALA A 41 -7.613 3.380 -8.145 1.00 0.00 C ATOM 0 H ALA A 41 -5.639 2.087 -8.680 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.047 2.706 -6.140 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.588 3.750 -7.826 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.904 4.207 -8.176 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.699 2.939 -9.138 1.00 0.00 H new ATOM 621 N LYS A 42 -7.628 -0.032 -6.774 1.00 0.00 N ATOM 622 CA LYS A 42 -8.539 -1.212 -6.711 1.00 0.00 C ATOM 623 C LYS A 42 -8.035 -2.219 -5.670 1.00 0.00 C ATOM 624 O LYS A 42 -6.878 -2.589 -5.659 1.00 0.00 O ATOM 625 CB LYS A 42 -8.491 -1.822 -8.114 1.00 0.00 C ATOM 626 CG LYS A 42 -9.506 -1.117 -9.016 1.00 0.00 C ATOM 627 CD LYS A 42 -10.558 -2.123 -9.489 1.00 0.00 C ATOM 628 CE LYS A 42 -11.829 -1.377 -9.903 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.993 -1.667 -11.355 1.00 0.00 N ATOM 0 H LYS A 42 -6.653 -0.223 -6.542 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.552 -0.936 -6.419 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.489 -1.722 -8.531 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.712 -2.888 -8.065 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.985 -0.302 -8.474 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.000 -0.674 -9.874 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.172 -2.700 -10.329 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.783 -2.832 -8.692 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.692 -1.721 -9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.734 -0.306 -9.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.716 -1.036 -11.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.088 -1.512 -11.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.289 -2.656 -11.480 1.00 0.00 H new ATOM 643 N ASN A 43 -8.899 -2.665 -4.799 1.00 0.00 N ATOM 644 CA ASN A 43 -8.480 -3.652 -3.759 1.00 0.00 C ATOM 645 C ASN A 43 -9.479 -4.815 -3.731 1.00 0.00 C ATOM 646 O ASN A 43 -10.639 -4.646 -4.045 1.00 0.00 O ATOM 647 CB ASN A 43 -8.513 -2.882 -2.435 1.00 0.00 C ATOM 648 CG ASN A 43 -7.937 -1.478 -2.637 1.00 0.00 C ATOM 649 OD1 ASN A 43 -6.757 -1.341 -3.180 1.00 0.00 O flip ATOM 650 ND2 ASN A 43 -8.565 -0.496 -2.295 1.00 0.00 N flip ATOM 0 H ASN A 43 -9.880 -2.388 -4.762 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.493 -4.071 -3.952 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.537 -2.815 -2.068 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.937 -3.416 -1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.487 -0.602 -1.871 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.171 0.435 -2.432 1.00 0.00 H new ATOM 657 N ALA A 44 -9.048 -5.995 -3.369 1.00 0.00 N ATOM 658 CA ALA A 44 -9.998 -7.147 -3.344 1.00 0.00 C ATOM 659 C ALA A 44 -9.805 -7.990 -2.081 1.00 0.00 C ATOM 660 O ALA A 44 -8.720 -8.088 -1.545 1.00 0.00 O ATOM 661 CB ALA A 44 -9.651 -7.966 -4.588 1.00 0.00 C ATOM 0 H ALA A 44 -8.090 -6.210 -3.092 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.037 -6.816 -3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.306 -8.835 -4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.785 -7.351 -5.478 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.614 -8.296 -4.529 1.00 0.00 H new ATOM 667 N LEU A 45 -10.854 -8.611 -1.608 1.00 0.00 N ATOM 668 CA LEU A 45 -10.735 -9.459 -0.388 1.00 0.00 C ATOM 669 C LEU A 45 -10.288 -10.871 -0.776 1.00 0.00 C ATOM 670 O LEU A 45 -10.889 -11.512 -1.615 1.00 0.00 O ATOM 671 CB LEU A 45 -12.138 -9.490 0.221 1.00 0.00 C ATOM 672 CG LEU A 45 -12.042 -9.284 1.734 1.00 0.00 C ATOM 673 CD1 LEU A 45 -13.448 -9.214 2.333 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.281 -10.456 2.358 1.00 0.00 C ATOM 0 H LEU A 45 -11.788 -8.567 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.999 -9.069 0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.757 -8.711 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.620 -10.443 0.003 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.514 -8.353 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.377 -9.067 3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.992 -8.381 1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.978 -10.144 2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.211 -10.312 3.436 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.811 -11.386 2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.279 -10.506 1.933 1.00 0.00 H new ATOM 686 N THR A 46 -9.240 -11.359 -0.175 1.00 0.00 N ATOM 687 CA THR A 46 -8.759 -12.727 -0.514 1.00 0.00 C ATOM 688 C THR A 46 -9.043 -13.690 0.640 1.00 0.00 C ATOM 689 O THR A 46 -8.907 -13.335 1.794 1.00 0.00 O ATOM 690 CB THR A 46 -7.251 -12.577 -0.717 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.676 -11.980 0.437 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.979 -11.696 -1.938 1.00 0.00 C ATOM 0 H THR A 46 -8.696 -10.870 0.536 1.00 0.00 H new ATOM 0 HA THR A 46 -9.256 -13.129 -1.397 1.00 0.00 H new ATOM 0 HB THR A 46 -6.809 -13.560 -0.878 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.699 -12.029 0.379 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.903 -11.592 -2.079 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.418 -12.156 -2.823 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.422 -10.712 -1.783 1.00 0.00 H new ATOM 700 N PRO A 47 -9.416 -14.887 0.285 1.00 0.00 N ATOM 701 CA PRO A 47 -9.706 -15.921 1.304 1.00 0.00 C ATOM 702 C PRO A 47 -8.396 -16.409 1.927 1.00 0.00 C ATOM 703 O PRO A 47 -8.388 -17.177 2.869 1.00 0.00 O ATOM 704 CB PRO A 47 -10.383 -17.032 0.505 1.00 0.00 C ATOM 705 CG PRO A 47 -9.895 -16.854 -0.897 1.00 0.00 C ATOM 706 CD PRO A 47 -9.600 -15.387 -1.081 1.00 0.00 C ATOM 0 HA PRO A 47 -10.327 -15.565 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -10.117 -18.015 0.893 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -11.469 -16.951 0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -9.000 -17.452 -1.072 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -10.647 -17.188 -1.612 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -8.707 -15.233 -1.686 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.419 -14.876 -1.586 1.00 0.00 H new ATOM 714 N SER A 48 -7.285 -15.961 1.403 1.00 0.00 N ATOM 715 CA SER A 48 -5.967 -16.386 1.952 1.00 0.00 C ATOM 716 C SER A 48 -5.745 -15.768 3.336 1.00 0.00 C ATOM 717 O SER A 48 -5.147 -16.367 4.206 1.00 0.00 O ATOM 718 CB SER A 48 -4.940 -15.849 0.956 1.00 0.00 C ATOM 719 OG SER A 48 -3.748 -16.619 1.049 1.00 0.00 O ATOM 0 H SER A 48 -7.236 -15.316 0.614 1.00 0.00 H new ATOM 0 HA SER A 48 -5.897 -17.467 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.339 -15.897 -0.057 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.727 -14.801 1.165 1.00 0.00 H new ATOM 0 HG SER A 48 -3.088 -16.278 0.410 1.00 0.00 H new ATOM 725 N SER A 49 -6.221 -14.570 3.543 1.00 0.00 N ATOM 726 CA SER A 49 -6.035 -13.913 4.868 1.00 0.00 C ATOM 727 C SER A 49 -7.330 -13.220 5.305 1.00 0.00 C ATOM 728 O SER A 49 -7.363 -12.507 6.289 1.00 0.00 O ATOM 729 CB SER A 49 -4.928 -12.885 4.637 1.00 0.00 C ATOM 730 OG SER A 49 -4.012 -12.923 5.726 1.00 0.00 O ATOM 0 H SER A 49 -6.730 -14.018 2.852 1.00 0.00 H new ATOM 0 HA SER A 49 -5.780 -14.625 5.653 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.408 -13.098 3.703 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.357 -11.887 4.543 1.00 0.00 H new ATOM 0 HG SER A 49 -3.301 -12.265 5.578 1.00 0.00 H new ATOM 736 N LYS A 50 -8.398 -13.426 4.581 1.00 0.00 N ATOM 737 CA LYS A 50 -9.692 -12.780 4.953 1.00 0.00 C ATOM 738 C LYS A 50 -9.520 -11.261 5.049 1.00 0.00 C ATOM 739 O LYS A 50 -9.998 -10.632 5.972 1.00 0.00 O ATOM 740 CB LYS A 50 -10.056 -13.359 6.322 1.00 0.00 C ATOM 741 CG LYS A 50 -10.081 -14.885 6.248 1.00 0.00 C ATOM 742 CD LYS A 50 -9.381 -15.465 7.479 1.00 0.00 C ATOM 743 CE LYS A 50 -10.427 -15.928 8.497 1.00 0.00 C ATOM 744 NZ LYS A 50 -9.654 -16.218 9.737 1.00 0.00 N ATOM 0 H LYS A 50 -8.431 -14.014 3.748 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.468 -12.969 4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.332 -13.034 7.069 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.030 -12.985 6.638 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.110 -15.241 6.200 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.583 -15.224 5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -8.747 -16.303 7.188 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.731 -14.714 7.927 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.177 -15.157 8.671 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.956 -16.814 8.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.303 -16.541 10.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.952 -16.960 9.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.167 -15.355 10.052 1.00 0.00 H new ATOM 758 N LYS A 51 -8.841 -10.666 4.106 1.00 0.00 N ATOM 759 CA LYS A 51 -8.646 -9.188 4.156 1.00 0.00 C ATOM 760 C LYS A 51 -8.453 -8.625 2.746 1.00 0.00 C ATOM 761 O LYS A 51 -7.906 -9.284 1.883 1.00 0.00 O ATOM 762 CB LYS A 51 -7.381 -8.983 4.992 1.00 0.00 C ATOM 763 CG LYS A 51 -6.148 -9.352 4.163 1.00 0.00 C ATOM 764 CD LYS A 51 -4.919 -9.409 5.074 1.00 0.00 C ATOM 765 CE LYS A 51 -3.973 -8.257 4.730 1.00 0.00 C ATOM 766 NZ LYS A 51 -3.132 -8.075 5.946 1.00 0.00 N ATOM 0 H LYS A 51 -8.415 -11.136 3.307 1.00 0.00 H new ATOM 0 HA LYS A 51 -9.508 -8.676 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.314 -7.945 5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.424 -9.598 5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.299 -10.316 3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.995 -8.617 3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.224 -9.343 6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.406 -10.363 4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.362 -8.494 3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.527 -7.348 4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.456 -7.301 5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.740 -7.844 6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.612 -8.954 6.143 1.00 0.00 H new ATOM 780 N PRO A 52 -8.907 -7.416 2.565 1.00 0.00 N ATOM 781 CA PRO A 52 -8.782 -6.743 1.250 1.00 0.00 C ATOM 782 C PRO A 52 -7.327 -6.350 0.990 1.00 0.00 C ATOM 783 O PRO A 52 -6.833 -5.368 1.510 1.00 0.00 O ATOM 784 CB PRO A 52 -9.669 -5.509 1.390 1.00 0.00 C ATOM 785 CG PRO A 52 -9.731 -5.241 2.860 1.00 0.00 C ATOM 786 CD PRO A 52 -9.576 -6.568 3.558 1.00 0.00 C ATOM 0 HA PRO A 52 -9.078 -7.376 0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.250 -4.659 0.851 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.663 -5.689 0.979 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.941 -4.553 3.160 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.679 -4.773 3.127 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.982 -6.474 4.467 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.542 -6.981 3.849 1.00 0.00 H new ATOM 794 N VAL A 53 -6.641 -7.110 0.184 1.00 0.00 N ATOM 795 CA VAL A 53 -5.219 -6.790 -0.123 1.00 0.00 C ATOM 796 C VAL A 53 -5.156 -5.742 -1.236 1.00 0.00 C ATOM 797 O VAL A 53 -5.927 -5.775 -2.175 1.00 0.00 O ATOM 798 CB VAL A 53 -4.615 -8.111 -0.594 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.895 -9.203 0.440 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.248 -8.504 -1.928 1.00 0.00 C ATOM 0 H VAL A 53 -7.006 -7.943 -0.278 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.684 -6.382 0.734 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.538 -7.996 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.463 -10.144 0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.450 -8.923 1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.972 -9.321 0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.821 -9.447 -2.270 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.324 -8.619 -1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.051 -7.727 -2.667 1.00 0.00 H new ATOM 810 N ARG A 54 -4.249 -4.808 -1.141 1.00 0.00 N ATOM 811 CA ARG A 54 -4.149 -3.758 -2.198 1.00 0.00 C ATOM 812 C ARG A 54 -3.503 -4.330 -3.463 1.00 0.00 C ATOM 813 O ARG A 54 -2.433 -4.906 -3.423 1.00 0.00 O ATOM 814 CB ARG A 54 -3.271 -2.661 -1.591 1.00 0.00 C ATOM 815 CG ARG A 54 -4.006 -1.321 -1.665 1.00 0.00 C ATOM 816 CD ARG A 54 -2.983 -0.191 -1.765 1.00 0.00 C ATOM 817 NE ARG A 54 -3.158 0.599 -0.515 1.00 0.00 N ATOM 818 CZ ARG A 54 -3.260 1.899 -0.574 1.00 0.00 C ATOM 819 NH1 ARG A 54 -2.458 2.579 -1.346 1.00 0.00 N ATOM 820 NH2 ARG A 54 -4.163 2.516 0.138 1.00 0.00 N ATOM 0 H ARG A 54 -3.574 -4.725 -0.380 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.128 -3.379 -2.491 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.034 -2.902 -0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.324 -2.599 -2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.670 -1.304 -2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.630 -1.186 -0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.969 -0.583 -1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.159 0.423 -2.648 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.198 0.125 0.387 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.753 2.095 -1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.536 3.595 -1.394 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -4.789 1.982 0.741 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.242 3.532 0.092 1.00 0.00 H new ATOM 834 N VAL A 55 -4.150 -4.176 -4.586 1.00 0.00 N ATOM 835 CA VAL A 55 -3.583 -4.710 -5.860 1.00 0.00 C ATOM 836 C VAL A 55 -4.013 -3.820 -7.035 1.00 0.00 C ATOM 837 O VAL A 55 -4.905 -3.006 -6.904 1.00 0.00 O ATOM 838 CB VAL A 55 -4.173 -6.118 -5.986 1.00 0.00 C ATOM 839 CG1 VAL A 55 -4.101 -6.827 -4.633 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.635 -6.029 -6.431 1.00 0.00 C ATOM 0 H VAL A 55 -5.049 -3.703 -4.678 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.493 -4.729 -5.866 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.602 -6.679 -6.725 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.521 -7.829 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.061 -6.897 -4.314 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.669 -6.261 -3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.050 -7.033 -6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.206 -5.464 -5.694 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.691 -5.527 -7.397 1.00 0.00 H new ATOM 850 N CYS A 56 -3.382 -3.946 -8.175 1.00 0.00 N ATOM 851 CA CYS A 56 -3.772 -3.076 -9.325 1.00 0.00 C ATOM 852 C CYS A 56 -5.155 -3.477 -9.867 1.00 0.00 C ATOM 853 O CYS A 56 -5.759 -4.434 -9.424 1.00 0.00 O ATOM 854 CB CYS A 56 -2.659 -3.241 -10.377 1.00 0.00 C ATOM 855 SG CYS A 56 -2.973 -4.677 -11.437 1.00 0.00 S ATOM 0 H CYS A 56 -2.624 -4.604 -8.358 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.865 -2.030 -9.033 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.595 -2.341 -10.988 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.697 -3.356 -9.878 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.740 -5.768 -10.770 1.00 0.00 H new ATOM 861 N ASP A 57 -5.669 -2.719 -10.796 1.00 0.00 N ATOM 862 CA ASP A 57 -7.025 -3.006 -11.356 1.00 0.00 C ATOM 863 C ASP A 57 -7.117 -4.412 -11.963 1.00 0.00 C ATOM 864 O ASP A 57 -8.072 -5.129 -11.740 1.00 0.00 O ATOM 865 CB ASP A 57 -7.221 -1.952 -12.447 1.00 0.00 C ATOM 866 CG ASP A 57 -8.573 -2.165 -13.126 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.637 -2.982 -14.030 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.523 -1.509 -12.731 1.00 0.00 O ATOM 0 H ASP A 57 -5.204 -1.904 -11.197 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.787 -2.968 -10.578 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.173 -0.953 -12.015 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.419 -2.020 -13.182 1.00 0.00 H new ATOM 873 N ALA A 58 -6.153 -4.806 -12.749 1.00 0.00 N ATOM 874 CA ALA A 58 -6.217 -6.152 -13.389 1.00 0.00 C ATOM 875 C ALA A 58 -6.245 -7.265 -12.342 1.00 0.00 C ATOM 876 O ALA A 58 -7.216 -7.985 -12.213 1.00 0.00 O ATOM 877 CB ALA A 58 -4.946 -6.250 -14.229 1.00 0.00 C ATOM 0 H ALA A 58 -5.325 -4.256 -12.976 1.00 0.00 H new ATOM 0 HA ALA A 58 -7.122 -6.268 -13.985 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.917 -7.215 -14.734 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.938 -5.452 -14.971 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -4.074 -6.153 -13.582 1.00 0.00 H new ATOM 883 N CYS A 59 -5.186 -7.422 -11.605 1.00 0.00 N ATOM 884 CA CYS A 59 -5.150 -8.499 -10.582 1.00 0.00 C ATOM 885 C CYS A 59 -6.364 -8.396 -9.657 1.00 0.00 C ATOM 886 O CYS A 59 -6.923 -9.391 -9.242 1.00 0.00 O ATOM 887 CB CYS A 59 -3.860 -8.254 -9.810 1.00 0.00 C ATOM 888 SG CYS A 59 -3.883 -6.579 -9.139 1.00 0.00 S ATOM 0 H CYS A 59 -4.343 -6.851 -11.666 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.180 -9.495 -11.024 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.760 -8.981 -9.004 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.999 -8.385 -10.465 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.164 -5.735 -10.087 1.00 0.00 H new ATOM 894 N PHE A 60 -6.780 -7.203 -9.332 1.00 0.00 N ATOM 895 CA PHE A 60 -7.959 -7.052 -8.437 1.00 0.00 C ATOM 896 C PHE A 60 -9.119 -7.899 -8.968 1.00 0.00 C ATOM 897 O PHE A 60 -9.796 -8.579 -8.224 1.00 0.00 O ATOM 898 CB PHE A 60 -8.303 -5.556 -8.479 1.00 0.00 C ATOM 899 CG PHE A 60 -9.768 -5.357 -8.163 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.219 -5.459 -6.842 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.674 -5.079 -9.192 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.577 -5.282 -6.550 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.032 -4.902 -8.902 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.483 -5.003 -7.580 1.00 0.00 C ATOM 0 H PHE A 60 -6.356 -6.330 -9.646 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.762 -7.386 -7.418 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.690 -5.012 -7.760 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.076 -5.149 -9.464 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.520 -5.674 -6.048 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.325 -5.001 -10.211 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.925 -5.361 -5.531 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.731 -4.688 -9.697 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.530 -4.866 -7.355 1.00 0.00 H new ATOM 914 N ASN A 61 -9.350 -7.861 -10.251 1.00 0.00 N ATOM 915 CA ASN A 61 -10.465 -8.664 -10.829 1.00 0.00 C ATOM 916 C ASN A 61 -9.974 -10.085 -11.124 1.00 0.00 C ATOM 917 O ASN A 61 -10.747 -11.021 -11.182 1.00 0.00 O ATOM 918 CB ASN A 61 -10.855 -7.918 -12.116 1.00 0.00 C ATOM 919 CG ASN A 61 -11.297 -8.909 -13.198 1.00 0.00 C ATOM 920 OD1 ASN A 61 -10.388 -9.497 -13.927 1.00 0.00 O flip ATOM 921 ND2 ASN A 61 -12.475 -9.149 -13.380 1.00 0.00 N flip ATOM 0 H ASN A 61 -8.816 -7.310 -10.923 1.00 0.00 H new ATOM 0 HA ASN A 61 -11.318 -8.765 -10.158 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -11.662 -7.216 -11.906 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.008 -7.333 -12.475 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -13.184 -8.688 -12.809 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -12.755 -9.811 -14.104 1.00 0.00 H new ATOM 928 N ASP A 62 -8.694 -10.248 -11.308 1.00 0.00 N ATOM 929 CA ASP A 62 -8.147 -11.603 -11.600 1.00 0.00 C ATOM 930 C ASP A 62 -8.113 -12.450 -10.324 1.00 0.00 C ATOM 931 O ASP A 62 -8.144 -13.663 -10.374 1.00 0.00 O ATOM 932 CB ASP A 62 -6.732 -11.348 -12.115 1.00 0.00 C ATOM 933 CG ASP A 62 -6.448 -12.264 -13.306 1.00 0.00 C ATOM 934 OD1 ASP A 62 -7.086 -13.299 -13.397 1.00 0.00 O ATOM 935 OD2 ASP A 62 -5.597 -11.915 -14.107 1.00 0.00 O ATOM 0 H ASP A 62 -8.001 -9.500 -11.269 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.754 -12.149 -12.322 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.624 -10.305 -12.412 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.007 -11.530 -11.322 1.00 0.00 H new ATOM 940 N LEU A 63 -8.044 -11.821 -9.181 1.00 0.00 N ATOM 941 CA LEU A 63 -8.003 -12.598 -7.908 1.00 0.00 C ATOM 942 C LEU A 63 -9.342 -12.498 -7.173 1.00 0.00 C ATOM 943 O LEU A 63 -9.696 -13.352 -6.385 1.00 0.00 O ATOM 944 CB LEU A 63 -6.877 -11.962 -7.089 1.00 0.00 C ATOM 945 CG LEU A 63 -7.392 -10.725 -6.346 1.00 0.00 C ATOM 946 CD1 LEU A 63 -7.874 -11.132 -4.952 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.260 -9.705 -6.212 1.00 0.00 C ATOM 0 H LEU A 63 -8.014 -10.807 -9.074 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.826 -13.660 -8.080 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.484 -12.686 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.053 -11.683 -7.746 1.00 0.00 H new ATOM 0 HG LEU A 63 -8.218 -10.284 -6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.241 -10.253 -4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -8.678 -11.862 -5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.047 -11.572 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.625 -8.824 -5.684 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -5.435 -10.148 -5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.912 -9.415 -7.204 1.00 0.00 H new ATOM 959 N GLN A 64 -10.091 -11.462 -7.431 1.00 0.00 N ATOM 960 CA GLN A 64 -11.410 -11.309 -6.755 1.00 0.00 C ATOM 961 C GLN A 64 -12.296 -12.518 -7.066 1.00 0.00 C ATOM 962 O GLN A 64 -13.315 -12.734 -6.440 1.00 0.00 O ATOM 963 CB GLN A 64 -12.012 -10.037 -7.352 1.00 0.00 C ATOM 964 CG GLN A 64 -13.475 -9.908 -6.920 1.00 0.00 C ATOM 965 CD GLN A 64 -14.383 -10.055 -8.143 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.833 -11.140 -8.452 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.673 -9.001 -8.858 1.00 0.00 N ATOM 0 H GLN A 64 -9.847 -10.715 -8.081 1.00 0.00 H new ATOM 0 HA GLN A 64 -11.320 -11.247 -5.671 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -11.447 -9.166 -7.022 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -11.945 -10.067 -8.440 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -13.716 -10.672 -6.181 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.641 -8.941 -6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.295 -8.089 -8.599 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.277 -9.089 -9.675 1.00 0.00 H new ATOM 976 N GLY A 65 -11.914 -13.307 -8.032 1.00 0.00 N ATOM 977 CA GLY A 65 -12.730 -14.502 -8.388 1.00 0.00 C ATOM 978 C GLY A 65 -12.035 -15.274 -9.510 1.00 0.00 C ATOM 979 O GLY A 65 -12.720 -15.680 -10.435 1.00 0.00 O ATOM 980 OXT GLY A 65 -10.830 -15.444 -9.426 1.00 0.00 O ATOM 0 H GLY A 65 -11.071 -13.176 -8.591 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.857 -15.143 -7.515 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -13.726 -14.195 -8.706 1.00 0.00 H new