USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 425 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 54 GLN : amide:sc= -0.82 K(o=-0.82,f=0) USER MOD Set 1.2: A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 56:sc= 1.22 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -34:sc= 0.0589 USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= -0.149 (180deg=-0.705) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot -131:sc= -2.07! USER MOD Single : A 26 ASN : amide:sc= -2.82! C(o=-2.8!,f=-6.4!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -90:sc= 1.93 USER MOD Single : A 40 GLN : amide:sc= -0.912 X(o=-0.91,f=-1.1) USER MOD Single : A 43 ASN : amide:sc= -7.04! C(o=-7!,f=-8.7!) USER MOD Single : A 45 ASN : amide:sc= -1.18! X(o=-1.2!,f=-1.5) USER MOD Single : A 46 ASN : amide:sc= 0.615 K(o=0.61,f=-8.4!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 160:sc= -0.0104 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 1.985 -9.988 -5.963 1.00 35.55 N ATOM 59 CA PRO A 4 2.330 -9.107 -7.050 1.00 22.21 C ATOM 60 C PRO A 4 3.583 -8.391 -6.588 1.00 23.22 C ATOM 61 O PRO A 4 3.622 -7.938 -5.436 1.00 11.22 O ATOM 62 CB PRO A 4 1.152 -8.133 -7.163 1.00 24.04 C ATOM 63 CG PRO A 4 0.066 -8.713 -6.322 1.00 70.44 C ATOM 64 CD PRO A 4 0.715 -9.628 -5.320 1.00 3.34 C ATOM 0 HA PRO A 4 2.507 -9.591 -8.011 1.00 22.21 H new ATOM 0 HB2 PRO A 4 1.431 -7.139 -6.812 1.00 24.04 H new ATOM 0 HB3 PRO A 4 0.830 -8.026 -8.199 1.00 24.04 H new ATOM 0 HG2 PRO A 4 -0.492 -7.924 -5.817 1.00 70.44 H new ATOM 0 HG3 PRO A 4 -0.646 -9.262 -6.939 1.00 70.44 H new ATOM 0 HD2 PRO A 4 0.875 -9.129 -4.364 1.00 3.34 H new ATOM 0 HD3 PRO A 4 0.101 -10.507 -5.121 1.00 3.34 H new ATOM 72 N SER A 5 4.606 -8.307 -7.400 1.00 35.11 N ATOM 73 CA SER A 5 5.899 -7.734 -7.038 1.00 61.31 C ATOM 74 C SER A 5 5.882 -6.261 -6.579 1.00 42.34 C ATOM 75 O SER A 5 6.927 -5.687 -6.245 1.00 50.42 O ATOM 76 CB SER A 5 6.866 -7.964 -8.173 1.00 20.14 C ATOM 77 OG SER A 5 6.876 -9.354 -8.508 1.00 22.33 O ATOM 0 H SER A 5 4.572 -8.643 -8.363 1.00 35.11 H new ATOM 0 HA SER A 5 6.226 -8.258 -6.140 1.00 61.31 H new ATOM 0 HB2 SER A 5 6.575 -7.371 -9.040 1.00 20.14 H new ATOM 0 HB3 SER A 5 7.866 -7.640 -7.886 1.00 20.14 H new ATOM 0 HG SER A 5 7.502 -9.508 -9.246 1.00 22.33 H new ATOM 83 N LEU A 6 4.706 -5.663 -6.544 1.00 0.53 N ATOM 84 CA LEU A 6 4.572 -4.338 -6.043 1.00 34.01 C ATOM 85 C LEU A 6 4.333 -4.383 -4.535 1.00 14.33 C ATOM 86 O LEU A 6 4.611 -3.415 -3.832 1.00 61.35 O ATOM 87 CB LEU A 6 3.461 -3.551 -6.755 1.00 3.34 C ATOM 88 CG LEU A 6 3.635 -3.324 -8.265 1.00 34.32 C ATOM 89 CD1 LEU A 6 2.478 -2.501 -8.811 1.00 55.44 C ATOM 90 CD2 LEU A 6 4.963 -2.635 -8.567 1.00 73.45 C ATOM 0 H LEU A 6 3.835 -6.089 -6.862 1.00 0.53 H new ATOM 0 HA LEU A 6 5.502 -3.807 -6.246 1.00 34.01 H new ATOM 0 HB2 LEU A 6 2.518 -4.074 -6.596 1.00 3.34 H new ATOM 0 HB3 LEU A 6 3.371 -2.578 -6.273 1.00 3.34 H new ATOM 0 HG LEU A 6 3.639 -4.297 -8.756 1.00 34.32 H new ATOM 0 HD11 LEU A 6 2.614 -2.348 -9.882 1.00 55.44 H new ATOM 0 HD12 LEU A 6 1.541 -3.030 -8.636 1.00 55.44 H new ATOM 0 HD13 LEU A 6 2.449 -1.535 -8.307 1.00 55.44 H new ATOM 0 HD21 LEU A 6 5.060 -2.487 -9.643 1.00 73.45 H new ATOM 0 HD22 LEU A 6 4.994 -1.669 -8.063 1.00 73.45 H new ATOM 0 HD23 LEU A 6 5.785 -3.257 -8.211 1.00 73.45 H new ATOM 102 N CYS A 7 3.877 -5.560 -4.014 1.00 33.34 N ATOM 103 CA CYS A 7 3.534 -5.829 -2.586 1.00 62.42 C ATOM 104 C CYS A 7 4.858 -6.067 -1.792 1.00 62.40 C ATOM 105 O CYS A 7 4.947 -6.849 -0.861 1.00 21.41 O ATOM 106 CB CYS A 7 2.630 -7.092 -2.553 1.00 31.21 C ATOM 107 SG CYS A 7 1.972 -7.578 -0.925 1.00 41.41 S ATOM 0 H CYS A 7 3.733 -6.380 -4.603 1.00 33.34 H new ATOM 0 HA CYS A 7 3.006 -4.991 -2.131 1.00 62.42 H new ATOM 0 HB2 CYS A 7 1.788 -6.927 -3.226 1.00 31.21 H new ATOM 0 HB3 CYS A 7 3.200 -7.930 -2.955 1.00 31.21 H new ATOM 112 N ASP A 8 5.831 -5.368 -2.245 1.00 71.51 N ATOM 113 CA ASP A 8 7.127 -5.513 -1.548 1.00 3.11 C ATOM 114 C ASP A 8 7.746 -4.193 -1.117 1.00 63.22 C ATOM 115 O ASP A 8 8.557 -4.048 -0.194 1.00 73.01 O ATOM 116 CB ASP A 8 8.077 -6.458 -2.296 1.00 2.22 C ATOM 117 CG ASP A 8 9.312 -6.843 -1.514 1.00 33.12 C ATOM 118 OD1 ASP A 8 9.269 -7.838 -0.740 1.00 42.45 O ATOM 119 OD2 ASP A 8 10.355 -6.191 -1.678 1.00 62.31 O ATOM 0 H ASP A 8 5.802 -4.724 -3.035 1.00 71.51 H new ATOM 0 HA ASP A 8 6.917 -6.006 -0.599 1.00 3.11 H new ATOM 0 HB2 ASP A 8 7.533 -7.364 -2.564 1.00 2.22 H new ATOM 0 HB3 ASP A 8 8.384 -5.983 -3.228 1.00 2.22 H new ATOM 124 N LEU A 9 7.248 -3.260 -1.869 1.00 43.43 N ATOM 125 CA LEU A 9 7.671 -1.895 -1.812 1.00 74.54 C ATOM 126 C LEU A 9 7.227 -1.235 -0.508 1.00 24.05 C ATOM 127 O LEU A 9 6.094 -1.425 -0.062 1.00 43.11 O ATOM 128 CB LEU A 9 7.074 -1.167 -3.009 1.00 54.21 C ATOM 129 CG LEU A 9 7.494 -1.705 -4.377 1.00 53.21 C ATOM 130 CD1 LEU A 9 6.786 -0.955 -5.491 1.00 34.31 C ATOM 131 CD2 LEU A 9 9.001 -1.612 -4.537 1.00 11.01 C ATOM 0 H LEU A 9 6.516 -3.432 -2.558 1.00 43.43 H new ATOM 0 HA LEU A 9 8.759 -1.846 -1.843 1.00 74.54 H new ATOM 0 HB2 LEU A 9 5.987 -1.213 -2.937 1.00 54.21 H new ATOM 0 HB3 LEU A 9 7.353 -0.115 -2.949 1.00 54.21 H new ATOM 0 HG LEU A 9 7.203 -2.754 -4.441 1.00 53.21 H new ATOM 0 HD11 LEU A 9 7.100 -1.354 -6.455 1.00 34.31 H new ATOM 0 HD12 LEU A 9 5.708 -1.075 -5.382 1.00 34.31 H new ATOM 0 HD13 LEU A 9 7.041 0.103 -5.436 1.00 34.31 H new ATOM 0 HD21 LEU A 9 9.288 -1.998 -5.515 1.00 11.01 H new ATOM 0 HD22 LEU A 9 9.312 -0.571 -4.453 1.00 11.01 H new ATOM 0 HD23 LEU A 9 9.487 -2.200 -3.758 1.00 11.01 H new ATOM 143 N PRO A 10 8.130 -0.458 0.115 1.00 44.33 N ATOM 144 CA PRO A 10 7.842 0.281 1.349 1.00 72.22 C ATOM 145 C PRO A 10 6.846 1.406 1.080 1.00 23.12 C ATOM 146 O PRO A 10 6.475 1.690 -0.080 1.00 61.21 O ATOM 147 CB PRO A 10 9.208 0.857 1.758 1.00 53.52 C ATOM 148 CG PRO A 10 10.209 0.135 0.924 1.00 21.11 C ATOM 149 CD PRO A 10 9.507 -0.217 -0.338 1.00 74.24 C ATOM 0 HA PRO A 10 7.397 -0.345 2.123 1.00 72.22 H new ATOM 0 HB2 PRO A 10 9.250 1.932 1.580 1.00 53.52 H new ATOM 0 HB3 PRO A 10 9.397 0.702 2.820 1.00 53.52 H new ATOM 0 HG2 PRO A 10 11.078 0.762 0.726 1.00 21.11 H new ATOM 0 HG3 PRO A 10 10.570 -0.759 1.433 1.00 21.11 H new ATOM 0 HD2 PRO A 10 9.558 0.591 -1.068 1.00 74.24 H new ATOM 0 HD3 PRO A 10 9.939 -1.100 -0.809 1.00 74.24 H new ATOM 157 N ALA A 11 6.443 2.057 2.156 1.00 22.31 N ATOM 158 CA ALA A 11 5.594 3.213 2.077 1.00 40.14 C ATOM 159 C ALA A 11 6.468 4.321 1.596 1.00 4.03 C ATOM 160 O ALA A 11 7.438 4.679 2.267 1.00 53.31 O ATOM 161 CB ALA A 11 5.061 3.558 3.451 1.00 10.01 C ATOM 0 H ALA A 11 6.700 1.792 3.107 1.00 22.31 H new ATOM 0 HA ALA A 11 4.744 3.042 1.417 1.00 40.14 H new ATOM 0 HB1 ALA A 11 4.418 4.436 3.382 1.00 10.01 H new ATOM 0 HB2 ALA A 11 4.487 2.717 3.840 1.00 10.01 H new ATOM 0 HB3 ALA A 11 5.894 3.770 4.122 1.00 10.01 H new ATOM 167 N ASP A 12 6.163 4.861 0.470 1.00 22.41 N ATOM 168 CA ASP A 12 6.994 5.899 -0.032 1.00 22.22 C ATOM 169 C ASP A 12 6.170 7.131 -0.132 1.00 34.54 C ATOM 170 O ASP A 12 5.070 7.098 -0.682 1.00 35.32 O ATOM 171 CB ASP A 12 7.630 5.555 -1.358 1.00 41.02 C ATOM 172 CG ASP A 12 8.883 6.364 -1.602 1.00 11.32 C ATOM 173 OD1 ASP A 12 8.808 7.607 -1.796 1.00 32.53 O ATOM 174 OD2 ASP A 12 9.980 5.770 -1.581 1.00 2.52 O ATOM 0 H ASP A 12 5.363 4.610 -0.111 1.00 22.41 H new ATOM 0 HA ASP A 12 7.827 6.048 0.655 1.00 22.22 H new ATOM 0 HB2 ASP A 12 7.872 4.493 -1.381 1.00 41.02 H new ATOM 0 HB3 ASP A 12 6.917 5.737 -2.162 1.00 41.02 H new ATOM 179 N SER A 13 6.676 8.197 0.344 1.00 24.34 N ATOM 180 CA SER A 13 5.887 9.362 0.464 1.00 64.15 C ATOM 181 C SER A 13 6.070 10.231 -0.764 1.00 22.25 C ATOM 182 O SER A 13 5.199 11.025 -1.119 1.00 10.22 O ATOM 183 CB SER A 13 6.257 10.120 1.756 1.00 52.14 C ATOM 184 OG SER A 13 5.275 11.088 2.109 1.00 5.30 O ATOM 0 H SER A 13 7.641 8.292 0.661 1.00 24.34 H new ATOM 0 HA SER A 13 4.834 9.087 0.530 1.00 64.15 H new ATOM 0 HB2 SER A 13 6.373 9.408 2.573 1.00 52.14 H new ATOM 0 HB3 SER A 13 7.220 10.613 1.623 1.00 52.14 H new ATOM 0 HG SER A 13 4.400 10.654 2.184 1.00 5.30 H new ATOM 190 N GLY A 14 7.167 10.004 -1.474 1.00 63.10 N ATOM 191 CA GLY A 14 7.564 10.937 -2.503 1.00 33.10 C ATOM 192 C GLY A 14 8.048 12.210 -1.830 1.00 64.32 C ATOM 193 O GLY A 14 7.950 12.330 -0.608 1.00 65.52 O ATOM 0 H GLY A 14 7.782 9.199 -1.356 1.00 63.10 H new ATOM 0 HA2 GLY A 14 8.355 10.509 -3.119 1.00 33.10 H new ATOM 0 HA3 GLY A 14 6.725 11.152 -3.165 1.00 33.10 H new ATOM 197 N SER A 15 8.597 13.139 -2.532 1.00 43.41 N ATOM 198 CA SER A 15 8.957 14.395 -1.900 1.00 40.42 C ATOM 199 C SER A 15 8.131 15.579 -2.409 1.00 24.23 C ATOM 200 O SER A 15 8.633 16.704 -2.519 1.00 64.41 O ATOM 201 CB SER A 15 10.438 14.654 -1.781 1.00 11.34 C ATOM 202 OG SER A 15 11.088 13.645 -1.004 1.00 51.32 O ATOM 0 H SER A 15 8.810 13.073 -3.527 1.00 43.41 H new ATOM 0 HA SER A 15 8.663 14.274 -0.857 1.00 40.42 H new ATOM 0 HB2 SER A 15 10.883 14.691 -2.776 1.00 11.34 H new ATOM 0 HB3 SER A 15 10.602 15.629 -1.322 1.00 11.34 H new ATOM 0 HG SER A 15 12.046 13.842 -0.948 1.00 51.32 H new ATOM 208 N GLY A 16 6.868 15.315 -2.744 1.00 2.12 N ATOM 209 CA GLY A 16 6.020 16.299 -3.342 1.00 31.21 C ATOM 210 C GLY A 16 5.641 17.428 -2.407 1.00 64.30 C ATOM 211 O GLY A 16 6.070 17.475 -1.250 1.00 4.54 O ATOM 0 H GLY A 16 6.422 14.409 -2.601 1.00 2.12 H new ATOM 0 HA2 GLY A 16 6.522 16.716 -4.215 1.00 31.21 H new ATOM 0 HA3 GLY A 16 5.111 15.814 -3.698 1.00 31.21 H new ATOM 215 N THR A 17 4.812 18.280 -2.881 1.00 52.05 N ATOM 216 CA THR A 17 4.463 19.449 -2.140 1.00 20.41 C ATOM 217 C THR A 17 3.080 19.356 -1.445 1.00 12.34 C ATOM 218 O THR A 17 2.742 20.195 -0.607 1.00 14.40 O ATOM 219 CB THR A 17 4.582 20.729 -3.031 1.00 21.22 C ATOM 220 OG1 THR A 17 4.651 21.907 -2.217 1.00 11.34 O ATOM 221 CG2 THR A 17 3.405 20.856 -3.999 1.00 64.35 C ATOM 0 H THR A 17 4.354 18.195 -3.788 1.00 52.05 H new ATOM 0 HA THR A 17 5.187 19.526 -1.329 1.00 20.41 H new ATOM 0 HB THR A 17 5.499 20.630 -3.611 1.00 21.22 H new ATOM 0 HG1 THR A 17 4.106 21.781 -1.412 1.00 11.34 H new ATOM 0 HG21 THR A 17 3.524 21.757 -4.600 1.00 64.35 H new ATOM 0 HG22 THR A 17 3.376 19.985 -4.653 1.00 64.35 H new ATOM 0 HG23 THR A 17 2.475 20.917 -3.434 1.00 64.35 H new ATOM 229 N LYS A 18 2.301 18.337 -1.759 1.00 33.42 N ATOM 230 CA LYS A 18 0.910 18.202 -1.373 1.00 11.50 C ATOM 231 C LYS A 18 0.772 17.062 -0.336 1.00 44.35 C ATOM 232 O LYS A 18 1.708 16.276 -0.148 1.00 31.12 O ATOM 233 CB LYS A 18 0.138 17.947 -2.697 1.00 64.14 C ATOM 234 CG LYS A 18 -1.381 17.750 -2.682 1.00 53.11 C ATOM 235 CD LYS A 18 -1.775 16.314 -2.403 1.00 41.24 C ATOM 236 CE LYS A 18 -3.212 16.040 -2.806 1.00 25.52 C ATOM 237 NZ LYS A 18 -3.400 16.197 -4.270 1.00 71.31 N ATOM 0 H LYS A 18 2.635 17.549 -2.313 1.00 33.42 H new ATOM 0 HA LYS A 18 0.502 19.086 -0.883 1.00 11.50 H new ATOM 0 HB2 LYS A 18 0.348 18.787 -3.359 1.00 64.14 H new ATOM 0 HB3 LYS A 18 0.573 17.061 -3.159 1.00 64.14 H new ATOM 0 HG2 LYS A 18 -1.821 18.398 -1.924 1.00 53.11 H new ATOM 0 HG3 LYS A 18 -1.794 18.057 -3.643 1.00 53.11 H new ATOM 0 HD2 LYS A 18 -1.110 15.642 -2.945 1.00 41.24 H new ATOM 0 HD3 LYS A 18 -1.647 16.101 -1.342 1.00 41.24 H new ATOM 0 HE2 LYS A 18 -3.489 15.029 -2.508 1.00 25.52 H new ATOM 0 HE3 LYS A 18 -3.877 16.722 -2.276 1.00 25.52 H new ATOM 0 HZ1 LYS A 18 -4.211 15.625 -4.579 1.00 71.31 H new ATOM 0 HZ2 LYS A 18 -3.577 17.197 -4.492 1.00 71.31 H new ATOM 0 HZ3 LYS A 18 -2.543 15.879 -4.766 1.00 71.31 H new ATOM 251 N ALA A 19 -0.339 17.007 0.364 1.00 61.25 N ATOM 252 CA ALA A 19 -0.597 15.971 1.348 1.00 44.41 C ATOM 253 C ALA A 19 -1.775 15.113 0.908 1.00 50.03 C ATOM 254 O ALA A 19 -2.869 15.621 0.650 1.00 3.21 O ATOM 255 CB ALA A 19 -0.868 16.589 2.714 1.00 32.42 C ATOM 0 H ALA A 19 -1.097 17.683 0.268 1.00 61.25 H new ATOM 0 HA ALA A 19 0.286 15.337 1.428 1.00 44.41 H new ATOM 0 HB1 ALA A 19 -1.059 15.798 3.440 1.00 32.42 H new ATOM 0 HB2 ALA A 19 -0.001 17.169 3.030 1.00 32.42 H new ATOM 0 HB3 ALA A 19 -1.738 17.242 2.652 1.00 32.42 H new ATOM 261 N GLU A 20 -1.546 13.819 0.807 1.00 3.41 N ATOM 262 CA GLU A 20 -2.547 12.884 0.373 1.00 2.14 C ATOM 263 C GLU A 20 -2.450 11.562 1.188 1.00 71.01 C ATOM 264 O GLU A 20 -1.362 11.024 1.446 1.00 1.32 O ATOM 265 CB GLU A 20 -2.343 12.593 -1.129 1.00 73.14 C ATOM 266 CG GLU A 20 -3.280 11.559 -1.727 1.00 3.02 C ATOM 267 CD GLU A 20 -4.703 12.025 -1.811 1.00 25.21 C ATOM 268 OE1 GLU A 20 -5.417 12.000 -0.800 1.00 1.24 O ATOM 269 OE2 GLU A 20 -5.154 12.377 -2.910 1.00 30.45 O ATOM 0 H GLU A 20 -0.648 13.389 1.028 1.00 3.41 H new ATOM 0 HA GLU A 20 -3.535 13.314 0.536 1.00 2.14 H new ATOM 0 HB2 GLU A 20 -2.459 13.526 -1.681 1.00 73.14 H new ATOM 0 HB3 GLU A 20 -1.317 12.259 -1.280 1.00 73.14 H new ATOM 0 HG2 GLU A 20 -2.931 11.298 -2.726 1.00 3.02 H new ATOM 0 HG3 GLU A 20 -3.238 10.650 -1.127 1.00 3.02 H new ATOM 276 N LYS A 21 -3.591 11.122 1.634 1.00 1.40 N ATOM 277 CA LYS A 21 -3.732 9.970 2.505 1.00 2.05 C ATOM 278 C LYS A 21 -3.858 8.716 1.676 1.00 30.51 C ATOM 279 O LYS A 21 -4.883 8.548 1.000 1.00 52.12 O ATOM 280 CB LYS A 21 -5.053 10.116 3.275 1.00 61.32 C ATOM 281 CG LYS A 21 -5.319 9.012 4.284 1.00 10.05 C ATOM 282 CD LYS A 21 -6.791 8.898 4.637 1.00 41.32 C ATOM 283 CE LYS A 21 -7.583 8.298 3.479 1.00 35.52 C ATOM 284 NZ LYS A 21 -9.016 8.186 3.788 1.00 0.03 N ATOM 0 H LYS A 21 -4.481 11.562 1.400 1.00 1.40 H new ATOM 0 HA LYS A 21 -2.868 9.911 3.167 1.00 2.05 H new ATOM 0 HB2 LYS A 21 -5.052 11.074 3.795 1.00 61.32 H new ATOM 0 HB3 LYS A 21 -5.875 10.143 2.560 1.00 61.32 H new ATOM 0 HG2 LYS A 21 -4.970 8.062 3.880 1.00 10.05 H new ATOM 0 HG3 LYS A 21 -4.744 9.204 5.190 1.00 10.05 H new ATOM 0 HD2 LYS A 21 -6.909 8.276 5.525 1.00 41.32 H new ATOM 0 HD3 LYS A 21 -7.188 9.883 4.883 1.00 41.32 H new ATOM 0 HE2 LYS A 21 -7.451 8.917 2.591 1.00 35.52 H new ATOM 0 HE3 LYS A 21 -7.186 7.311 3.241 1.00 35.52 H new ATOM 0 HZ1 LYS A 21 -9.515 7.774 2.974 1.00 0.03 H new ATOM 0 HZ2 LYS A 21 -9.145 7.575 4.619 1.00 0.03 H new ATOM 0 HZ3 LYS A 21 -9.403 9.130 3.989 1.00 0.03 H new ATOM 298 N ARG A 22 -2.890 7.826 1.656 1.00 45.34 N ATOM 299 CA ARG A 22 -3.055 6.617 0.908 1.00 70.15 C ATOM 300 C ARG A 22 -2.761 5.355 1.700 1.00 2.43 C ATOM 301 O ARG A 22 -2.498 5.491 2.897 1.00 21.43 O ATOM 302 CB ARG A 22 -2.182 6.678 -0.360 1.00 41.42 C ATOM 303 CG ARG A 22 -2.731 7.624 -1.425 1.00 62.23 C ATOM 304 CD ARG A 22 -4.078 7.118 -1.933 1.00 35.43 C ATOM 305 NE ARG A 22 -4.718 8.025 -2.898 1.00 3.23 N ATOM 306 CZ ARG A 22 -4.860 7.769 -4.201 1.00 42.51 C ATOM 307 NH1 ARG A 22 -4.226 6.736 -4.755 1.00 0.30 N ATOM 308 NH2 ARG A 22 -5.602 8.572 -4.953 1.00 5.02 N ATOM 0 H ARG A 22 -1.998 7.921 2.142 1.00 45.34 H new ATOM 0 HA ARG A 22 -4.110 6.553 0.642 1.00 70.15 H new ATOM 0 HB2 ARG A 22 -1.176 6.995 -0.085 1.00 41.42 H new ATOM 0 HB3 ARG A 22 -2.096 5.677 -0.782 1.00 41.42 H new ATOM 0 HG2 ARG A 22 -2.843 8.625 -1.010 1.00 62.23 H new ATOM 0 HG3 ARG A 22 -2.026 7.700 -2.253 1.00 62.23 H new ATOM 0 HD2 ARG A 22 -3.939 6.143 -2.400 1.00 35.43 H new ATOM 0 HD3 ARG A 22 -4.746 6.972 -1.084 1.00 35.43 H new ATOM 0 HE ARG A 22 -5.079 8.912 -2.547 1.00 3.23 H new ATOM 0 HH11 ARG A 22 -3.630 6.138 -4.183 1.00 0.30 H new ATOM 0 HH12 ARG A 22 -4.337 6.544 -5.751 1.00 0.30 H new ATOM 0 HH21 ARG A 22 -6.061 9.381 -4.535 1.00 5.02 H new ATOM 0 HH22 ARG A 22 -5.713 8.380 -5.949 1.00 5.02 H new ATOM 322 N ILE A 23 -2.771 4.181 1.169 1.00 1.04 N ATOM 323 CA ILE A 23 -2.581 3.004 1.995 1.00 14.35 C ATOM 324 C ILE A 23 -1.665 1.966 1.314 1.00 34.15 C ATOM 325 O ILE A 23 -1.728 1.782 0.109 1.00 25.02 O ATOM 326 CB ILE A 23 -4.004 2.475 2.479 1.00 12.45 C ATOM 327 CG1 ILE A 23 -3.996 1.151 3.259 1.00 53.33 C ATOM 328 CG2 ILE A 23 -5.026 2.436 1.353 1.00 54.44 C ATOM 329 CD1 ILE A 23 -3.834 -0.071 2.399 1.00 74.44 C ATOM 0 H ILE A 23 -2.906 3.995 0.175 1.00 1.04 H new ATOM 0 HA ILE A 23 -2.029 3.252 2.902 1.00 14.35 H new ATOM 0 HB ILE A 23 -4.311 3.227 3.206 1.00 12.45 H new ATOM 0 HG12 ILE A 23 -3.187 1.177 3.989 1.00 53.33 H new ATOM 0 HG13 ILE A 23 -4.928 1.067 3.819 1.00 53.33 H new ATOM 0 HG21 ILE A 23 -5.977 2.068 1.738 1.00 54.44 H new ATOM 0 HG22 ILE A 23 -5.161 3.439 0.950 1.00 54.44 H new ATOM 0 HG23 ILE A 23 -4.673 1.772 0.564 1.00 54.44 H new ATOM 0 HD11 ILE A 23 -3.839 -0.962 3.028 1.00 74.44 H new ATOM 0 HD12 ILE A 23 -4.657 -0.126 1.686 1.00 74.44 H new ATOM 0 HD13 ILE A 23 -2.889 -0.013 1.859 1.00 74.44 H new ATOM 341 N TYR A 24 -0.783 1.330 2.091 1.00 23.23 N ATOM 342 CA TYR A 24 0.173 0.367 1.543 1.00 3.22 C ATOM 343 C TYR A 24 0.121 -0.912 2.373 1.00 60.41 C ATOM 344 O TYR A 24 -0.383 -0.914 3.513 1.00 22.35 O ATOM 345 CB TYR A 24 1.634 0.906 1.625 1.00 13.51 C ATOM 346 CG TYR A 24 2.222 1.047 3.043 1.00 74.33 C ATOM 347 CD1 TYR A 24 1.797 2.021 3.926 1.00 53.54 C ATOM 348 CD2 TYR A 24 3.210 0.169 3.480 1.00 55.34 C ATOM 349 CE1 TYR A 24 2.329 2.124 5.199 1.00 21.33 C ATOM 350 CE2 TYR A 24 3.747 0.263 4.750 1.00 54.45 C ATOM 351 CZ TYR A 24 3.303 1.241 5.605 1.00 64.12 C ATOM 352 OH TYR A 24 3.840 1.344 6.869 1.00 53.55 O ATOM 0 H TYR A 24 -0.712 1.465 3.100 1.00 23.23 H new ATOM 0 HA TYR A 24 -0.095 0.190 0.501 1.00 3.22 H new ATOM 0 HB2 TYR A 24 2.279 0.241 1.050 1.00 13.51 H new ATOM 0 HB3 TYR A 24 1.668 1.881 1.140 1.00 13.51 H new ATOM 0 HD1 TYR A 24 1.032 2.718 3.616 1.00 53.54 H new ATOM 0 HD2 TYR A 24 3.564 -0.602 2.812 1.00 55.34 H new ATOM 0 HE1 TYR A 24 1.981 2.894 5.871 1.00 21.33 H new ATOM 0 HE2 TYR A 24 4.512 -0.430 5.068 1.00 54.45 H new ATOM 0 HH TYR A 24 4.514 0.644 6.996 1.00 53.55 H new ATOM 362 N TYR A 25 0.637 -1.983 1.816 1.00 44.35 N ATOM 363 CA TYR A 25 0.768 -3.204 2.565 1.00 53.53 C ATOM 364 C TYR A 25 2.038 -3.212 3.361 1.00 64.45 C ATOM 365 O TYR A 25 3.132 -3.317 2.774 1.00 35.33 O ATOM 366 CB TYR A 25 0.821 -4.383 1.585 1.00 54.44 C ATOM 367 CG TYR A 25 0.902 -5.751 2.247 1.00 12.02 C ATOM 368 CD1 TYR A 25 -0.195 -6.296 2.902 1.00 20.33 C ATOM 369 CD2 TYR A 25 2.067 -6.505 2.187 1.00 45.14 C ATOM 370 CE1 TYR A 25 -0.133 -7.549 3.478 1.00 25.44 C ATOM 371 CE2 TYR A 25 2.135 -7.763 2.748 1.00 54.50 C ATOM 372 CZ TYR A 25 1.034 -8.280 3.391 1.00 0.23 C ATOM 373 OH TYR A 25 1.088 -9.543 3.929 1.00 42.24 O ATOM 0 H TYR A 25 0.970 -2.031 0.853 1.00 44.35 H new ATOM 0 HA TYR A 25 -0.083 -3.285 3.241 1.00 53.53 H new ATOM 0 HB2 TYR A 25 -0.065 -4.352 0.951 1.00 54.44 H new ATOM 0 HB3 TYR A 25 1.685 -4.258 0.932 1.00 54.44 H new ATOM 0 HD1 TYR A 25 -1.113 -5.729 2.962 1.00 20.33 H new ATOM 0 HD2 TYR A 25 2.936 -6.098 1.692 1.00 45.14 H new ATOM 0 HE1 TYR A 25 -0.992 -7.954 3.993 1.00 25.44 H new ATOM 0 HE2 TYR A 25 3.047 -8.339 2.683 1.00 54.50 H new ATOM 0 HH TYR A 25 1.891 -9.628 4.484 1.00 42.24 H new ATOM 383 N ASN A 26 1.937 -3.035 4.657 1.00 60.30 N ATOM 384 CA ASN A 26 3.102 -3.190 5.507 1.00 21.33 C ATOM 385 C ASN A 26 3.482 -4.653 5.467 1.00 22.33 C ATOM 386 O ASN A 26 2.781 -5.521 6.001 1.00 33.31 O ATOM 387 CB ASN A 26 2.850 -2.691 6.942 1.00 50.42 C ATOM 388 CG ASN A 26 4.070 -2.771 7.873 1.00 62.43 C ATOM 389 OD1 ASN A 26 4.921 -3.667 7.782 1.00 12.13 O ATOM 390 ND2 ASN A 26 4.156 -1.839 8.785 1.00 34.23 N ATOM 0 H ASN A 26 1.076 -2.787 5.144 1.00 60.30 H new ATOM 0 HA ASN A 26 3.923 -2.574 5.141 1.00 21.33 H new ATOM 0 HB2 ASN A 26 2.511 -1.656 6.898 1.00 50.42 H new ATOM 0 HB3 ASN A 26 2.039 -3.274 7.378 1.00 50.42 H new ATOM 0 HD21 ASN A 26 4.936 -1.839 9.442 1.00 34.23 H new ATOM 0 HD22 ASN A 26 3.443 -1.112 8.840 1.00 34.23 H new ATOM 397 N SER A 27 4.581 -4.890 4.818 1.00 0.41 N ATOM 398 CA SER A 27 4.985 -6.230 4.511 1.00 2.30 C ATOM 399 C SER A 27 5.427 -7.006 5.750 1.00 62.10 C ATOM 400 O SER A 27 5.094 -8.181 5.904 1.00 51.21 O ATOM 401 CB SER A 27 6.037 -6.225 3.420 1.00 23.03 C ATOM 402 OG SER A 27 5.582 -5.479 2.297 1.00 40.52 O ATOM 0 H SER A 27 5.220 -4.167 4.488 1.00 0.41 H new ATOM 0 HA SER A 27 4.114 -6.764 4.132 1.00 2.30 H new ATOM 0 HB2 SER A 27 6.963 -5.794 3.800 1.00 23.03 H new ATOM 0 HB3 SER A 27 6.262 -7.248 3.118 1.00 23.03 H new ATOM 0 HG SER A 27 6.272 -5.483 1.601 1.00 40.52 H new ATOM 408 N ALA A 28 6.103 -6.336 6.660 1.00 20.05 N ATOM 409 CA ALA A 28 6.607 -6.998 7.850 1.00 54.05 C ATOM 410 C ALA A 28 5.471 -7.272 8.840 1.00 71.05 C ATOM 411 O ALA A 28 5.388 -8.344 9.444 1.00 74.25 O ATOM 412 CB ALA A 28 7.693 -6.149 8.497 1.00 23.11 C ATOM 0 H ALA A 28 6.316 -5.340 6.602 1.00 20.05 H new ATOM 0 HA ALA A 28 7.038 -7.956 7.561 1.00 54.05 H new ATOM 0 HB1 ALA A 28 8.066 -6.653 9.389 1.00 23.11 H new ATOM 0 HB2 ALA A 28 8.512 -6.007 7.792 1.00 23.11 H new ATOM 0 HB3 ALA A 28 7.280 -5.179 8.774 1.00 23.11 H new ATOM 418 N ARG A 29 4.573 -6.302 8.949 1.00 10.11 N ATOM 419 CA ARG A 29 3.434 -6.452 9.887 1.00 11.13 C ATOM 420 C ARG A 29 2.376 -7.387 9.304 1.00 32.50 C ATOM 421 O ARG A 29 1.532 -7.906 10.028 1.00 3.13 O ATOM 422 CB ARG A 29 2.788 -5.132 10.316 1.00 34.34 C ATOM 423 CG ARG A 29 3.677 -4.188 11.101 1.00 31.53 C ATOM 424 CD ARG A 29 4.268 -4.835 12.340 1.00 1.10 C ATOM 425 NE ARG A 29 4.906 -3.834 13.193 1.00 5.24 N ATOM 426 CZ ARG A 29 6.165 -3.856 13.636 1.00 33.14 C ATOM 427 NH1 ARG A 29 7.003 -4.817 13.255 1.00 21.54 N ATOM 428 NH2 ARG A 29 6.576 -2.909 14.463 1.00 21.04 N ATOM 0 H ARG A 29 4.594 -5.426 8.426 1.00 10.11 H new ATOM 0 HA ARG A 29 3.861 -6.885 10.792 1.00 11.13 H new ATOM 0 HB2 ARG A 29 2.438 -4.614 9.423 1.00 34.34 H new ATOM 0 HB3 ARG A 29 1.909 -5.359 10.919 1.00 34.34 H new ATOM 0 HG2 ARG A 29 4.485 -3.838 10.459 1.00 31.53 H new ATOM 0 HG3 ARG A 29 3.100 -3.311 11.394 1.00 31.53 H new ATOM 0 HD2 ARG A 29 3.484 -5.348 12.897 1.00 1.10 H new ATOM 0 HD3 ARG A 29 4.998 -5.590 12.049 1.00 1.10 H new ATOM 0 HE ARG A 29 4.332 -3.040 13.478 1.00 5.24 H new ATOM 0 HH11 ARG A 29 6.686 -5.547 12.618 1.00 21.54 H new ATOM 0 HH12 ARG A 29 7.963 -4.823 13.600 1.00 21.54 H new ATOM 0 HH21 ARG A 29 5.933 -2.173 14.755 1.00 21.04 H new ATOM 0 HH22 ARG A 29 7.536 -2.915 14.808 1.00 21.04 H new ATOM 442 N LYS A 30 2.484 -7.623 7.989 1.00 71.53 N ATOM 443 CA LYS A 30 1.466 -8.336 7.192 1.00 14.50 C ATOM 444 C LYS A 30 0.067 -7.670 7.383 1.00 53.42 C ATOM 445 O LYS A 30 -0.978 -8.323 7.400 1.00 23.20 O ATOM 446 CB LYS A 30 1.484 -9.867 7.532 1.00 14.53 C ATOM 447 CG LYS A 30 0.496 -10.738 6.743 1.00 43.20 C ATOM 448 CD LYS A 30 0.695 -12.220 7.002 1.00 61.54 C ATOM 449 CE LYS A 30 2.009 -12.713 6.414 1.00 51.53 C ATOM 450 NZ LYS A 30 2.217 -14.154 6.658 1.00 51.12 N ATOM 0 H LYS A 30 3.289 -7.322 7.439 1.00 71.53 H new ATOM 0 HA LYS A 30 1.702 -8.256 6.131 1.00 14.50 H new ATOM 0 HB2 LYS A 30 2.491 -10.246 7.360 1.00 14.53 H new ATOM 0 HB3 LYS A 30 1.276 -9.986 8.595 1.00 14.53 H new ATOM 0 HG2 LYS A 30 -0.523 -10.459 7.010 1.00 43.20 H new ATOM 0 HG3 LYS A 30 0.612 -10.540 5.677 1.00 43.20 H new ATOM 0 HD2 LYS A 30 0.681 -12.409 8.075 1.00 61.54 H new ATOM 0 HD3 LYS A 30 -0.133 -12.781 6.569 1.00 61.54 H new ATOM 0 HE2 LYS A 30 2.021 -12.521 5.341 1.00 51.53 H new ATOM 0 HE3 LYS A 30 2.835 -12.149 6.848 1.00 51.53 H new ATOM 0 HZ1 LYS A 30 3.123 -14.449 6.242 1.00 51.12 H new ATOM 0 HZ2 LYS A 30 2.232 -14.334 7.682 1.00 51.12 H new ATOM 0 HZ3 LYS A 30 1.443 -14.695 6.222 1.00 51.12 H new ATOM 464 N GLN A 31 0.067 -6.359 7.512 1.00 14.44 N ATOM 465 CA GLN A 31 -1.111 -5.539 7.757 1.00 44.32 C ATOM 466 C GLN A 31 -1.110 -4.280 6.933 1.00 52.13 C ATOM 467 O GLN A 31 -0.061 -3.668 6.707 1.00 73.12 O ATOM 468 CB GLN A 31 -1.176 -5.113 9.230 1.00 22.04 C ATOM 469 CG GLN A 31 -1.304 -6.239 10.232 1.00 44.40 C ATOM 470 CD GLN A 31 -1.412 -5.718 11.644 1.00 31.23 C ATOM 471 OE1 GLN A 31 -0.403 -5.537 12.332 1.00 13.35 O ATOM 472 NE2 GLN A 31 -2.611 -5.445 12.080 1.00 74.04 N ATOM 0 H GLN A 31 0.923 -5.808 7.447 1.00 14.44 H new ATOM 0 HA GLN A 31 -1.968 -6.155 7.485 1.00 44.32 H new ATOM 0 HB2 GLN A 31 -0.277 -4.543 9.464 1.00 22.04 H new ATOM 0 HB3 GLN A 31 -2.023 -4.439 9.358 1.00 22.04 H new ATOM 0 HG2 GLN A 31 -2.184 -6.838 9.996 1.00 44.40 H new ATOM 0 HG3 GLN A 31 -0.439 -6.898 10.152 1.00 44.40 H new ATOM 0 HE21 GLN A 31 -3.421 -5.608 11.482 1.00 74.04 H new ATOM 0 HE22 GLN A 31 -2.739 -5.068 13.019 1.00 74.04 H new ATOM 481 N CYS A 32 -2.254 -3.921 6.463 1.00 62.32 N ATOM 482 CA CYS A 32 -2.312 -2.795 5.593 1.00 33.35 C ATOM 483 C CYS A 32 -2.381 -1.504 6.391 1.00 63.50 C ATOM 484 O CYS A 32 -3.212 -1.382 7.302 1.00 24.41 O ATOM 485 CB CYS A 32 -3.525 -2.933 4.708 1.00 15.10 C ATOM 486 SG CYS A 32 -3.431 -4.362 3.591 1.00 50.35 S ATOM 0 H CYS A 32 -3.145 -4.378 6.659 1.00 62.32 H new ATOM 0 HA CYS A 32 -1.411 -2.759 4.981 1.00 33.35 H new ATOM 0 HB2 CYS A 32 -4.414 -3.024 5.332 1.00 15.10 H new ATOM 0 HB3 CYS A 32 -3.642 -2.024 4.117 1.00 15.10 H new ATOM 491 N LEU A 33 -1.574 -0.527 6.048 1.00 73.20 N ATOM 492 CA LEU A 33 -1.455 0.695 6.816 1.00 30.31 C ATOM 493 C LEU A 33 -1.476 1.878 5.902 1.00 22.14 C ATOM 494 O LEU A 33 -1.057 1.820 4.761 1.00 53.41 O ATOM 495 CB LEU A 33 -0.139 0.699 7.611 1.00 33.12 C ATOM 496 CG LEU A 33 0.010 -0.358 8.713 1.00 30.21 C ATOM 497 CD1 LEU A 33 1.340 -0.194 9.417 1.00 42.53 C ATOM 498 CD2 LEU A 33 -1.127 -0.253 9.717 1.00 32.40 C ATOM 0 H LEU A 33 -0.976 -0.556 5.222 1.00 73.20 H new ATOM 0 HA LEU A 33 -2.296 0.750 7.507 1.00 30.31 H new ATOM 0 HB2 LEU A 33 0.683 0.573 6.907 1.00 33.12 H new ATOM 0 HB3 LEU A 33 -0.021 1.682 8.066 1.00 33.12 H new ATOM 0 HG LEU A 33 -0.028 -1.344 8.250 1.00 30.21 H new ATOM 0 HD11 LEU A 33 1.434 -0.950 10.197 1.00 42.53 H new ATOM 0 HD12 LEU A 33 2.150 -0.312 8.697 1.00 42.53 H new ATOM 0 HD13 LEU A 33 1.395 0.798 9.865 1.00 42.53 H new ATOM 0 HD21 LEU A 33 -1.001 -1.012 10.489 1.00 32.40 H new ATOM 0 HD22 LEU A 33 -1.118 0.736 10.175 1.00 32.40 H new ATOM 0 HD23 LEU A 33 -2.078 -0.408 9.207 1.00 32.40 H new ATOM 510 N ARG A 34 -2.032 2.926 6.425 1.00 31.42 N ATOM 511 CA ARG A 34 -2.146 4.185 5.748 1.00 73.12 C ATOM 512 C ARG A 34 -0.784 4.919 5.813 1.00 20.54 C ATOM 513 O ARG A 34 -0.082 4.848 6.829 1.00 44.23 O ATOM 514 CB ARG A 34 -3.275 4.999 6.471 1.00 45.31 C ATOM 515 CG ARG A 34 -3.710 6.329 5.834 1.00 31.11 C ATOM 516 CD ARG A 34 -2.709 7.460 5.981 1.00 21.40 C ATOM 517 NE ARG A 34 -2.568 7.940 7.351 1.00 75.30 N ATOM 518 CZ ARG A 34 -1.635 8.816 7.738 1.00 3.13 C ATOM 519 NH1 ARG A 34 -0.726 9.221 6.868 1.00 3.31 N ATOM 520 NH2 ARG A 34 -1.626 9.280 8.971 1.00 21.25 N ATOM 0 H ARG A 34 -2.432 2.932 7.363 1.00 31.42 H new ATOM 0 HA ARG A 34 -2.404 4.061 4.696 1.00 73.12 H new ATOM 0 HB2 ARG A 34 -4.154 4.359 6.548 1.00 45.31 H new ATOM 0 HB3 ARG A 34 -2.942 5.206 7.488 1.00 45.31 H new ATOM 0 HG2 ARG A 34 -3.898 6.164 4.773 1.00 31.11 H new ATOM 0 HG3 ARG A 34 -4.655 6.638 6.281 1.00 31.11 H new ATOM 0 HD2 ARG A 34 -1.737 7.123 5.621 1.00 21.40 H new ATOM 0 HD3 ARG A 34 -3.015 8.290 5.344 1.00 21.40 H new ATOM 0 HE ARG A 34 -3.218 7.587 8.054 1.00 75.30 H new ATOM 0 HH11 ARG A 34 -0.741 8.865 5.912 1.00 3.31 H new ATOM 0 HH12 ARG A 34 -0.010 9.889 7.153 1.00 3.31 H new ATOM 0 HH21 ARG A 34 -2.334 8.971 9.637 1.00 21.25 H new ATOM 0 HH22 ARG A 34 -0.911 9.948 9.259 1.00 21.25 H new ATOM 534 N PHE A 35 -0.439 5.605 4.750 1.00 73.42 N ATOM 535 CA PHE A 35 0.823 6.357 4.683 1.00 72.12 C ATOM 536 C PHE A 35 0.551 7.609 3.905 1.00 22.42 C ATOM 537 O PHE A 35 -0.514 7.741 3.272 1.00 52.40 O ATOM 538 CB PHE A 35 1.953 5.576 3.981 1.00 45.50 C ATOM 539 CG PHE A 35 1.762 5.336 2.485 1.00 61.12 C ATOM 540 CD1 PHE A 35 0.797 4.484 1.998 1.00 71.55 C ATOM 541 CD2 PHE A 35 2.570 5.997 1.575 1.00 52.32 C ATOM 542 CE1 PHE A 35 0.644 4.292 0.636 1.00 41.14 C ATOM 543 CE2 PHE A 35 2.416 5.807 0.219 1.00 33.42 C ATOM 544 CZ PHE A 35 1.454 4.953 -0.250 1.00 71.15 C ATOM 0 H PHE A 35 -1.009 5.667 3.906 1.00 73.42 H new ATOM 0 HA PHE A 35 1.159 6.557 5.700 1.00 72.12 H new ATOM 0 HB2 PHE A 35 2.888 6.117 4.127 1.00 45.50 H new ATOM 0 HB3 PHE A 35 2.063 4.610 4.474 1.00 45.50 H new ATOM 0 HD1 PHE A 35 0.152 3.959 2.687 1.00 71.55 H new ATOM 0 HD2 PHE A 35 3.333 6.672 1.934 1.00 52.32 H new ATOM 0 HE1 PHE A 35 -0.117 3.619 0.270 1.00 41.14 H new ATOM 0 HE2 PHE A 35 3.055 6.333 -0.475 1.00 33.42 H new ATOM 0 HZ PHE A 35 1.334 4.801 -1.313 1.00 71.15 H new ATOM 554 N ASP A 36 1.452 8.547 3.980 1.00 50.32 N ATOM 555 CA ASP A 36 1.280 9.790 3.291 1.00 42.43 C ATOM 556 C ASP A 36 1.951 9.680 1.959 1.00 53.51 C ATOM 557 O ASP A 36 3.144 9.443 1.899 1.00 21.23 O ATOM 558 CB ASP A 36 1.834 10.988 4.074 1.00 13.24 C ATOM 559 CG ASP A 36 0.997 11.410 5.253 1.00 25.20 C ATOM 560 OD1 ASP A 36 0.087 12.246 5.064 1.00 23.22 O ATOM 561 OD2 ASP A 36 1.235 10.934 6.388 1.00 42.23 O ATOM 0 H ASP A 36 2.317 8.472 4.515 1.00 50.32 H new ATOM 0 HA ASP A 36 0.212 9.975 3.175 1.00 42.43 H new ATOM 0 HB2 ASP A 36 2.836 10.743 4.426 1.00 13.24 H new ATOM 0 HB3 ASP A 36 1.933 11.834 3.394 1.00 13.24 H new ATOM 566 N TYR A 37 1.226 9.857 0.917 1.00 5.43 N ATOM 567 CA TYR A 37 1.793 9.921 -0.397 1.00 64.43 C ATOM 568 C TYR A 37 1.646 11.371 -0.740 1.00 52.32 C ATOM 569 O TYR A 37 0.630 11.966 -0.390 1.00 11.04 O ATOM 570 CB TYR A 37 0.976 9.041 -1.357 1.00 41.11 C ATOM 571 CG TYR A 37 1.568 8.911 -2.747 1.00 75.32 C ATOM 572 CD1 TYR A 37 2.462 7.886 -3.026 1.00 41.42 C ATOM 573 CD2 TYR A 37 1.241 9.792 -3.772 1.00 35.11 C ATOM 574 CE1 TYR A 37 3.014 7.740 -4.278 1.00 40.41 C ATOM 575 CE2 TYR A 37 1.792 9.652 -5.033 1.00 15.42 C ATOM 576 CZ TYR A 37 2.679 8.623 -5.278 1.00 11.32 C ATOM 577 OH TYR A 37 3.228 8.468 -6.527 1.00 73.55 O ATOM 0 H TYR A 37 0.212 9.964 0.942 1.00 5.43 H new ATOM 0 HA TYR A 37 2.822 9.568 -0.461 1.00 64.43 H new ATOM 0 HB2 TYR A 37 0.878 8.046 -0.923 1.00 41.11 H new ATOM 0 HB3 TYR A 37 -0.030 9.453 -1.441 1.00 41.11 H new ATOM 0 HD1 TYR A 37 2.729 7.190 -2.245 1.00 41.42 H new ATOM 0 HD2 TYR A 37 0.547 10.597 -3.581 1.00 35.11 H new ATOM 0 HE1 TYR A 37 3.707 6.936 -4.475 1.00 40.41 H new ATOM 0 HE2 TYR A 37 1.530 10.343 -5.821 1.00 15.42 H new ATOM 0 HH TYR A 37 2.891 9.170 -7.122 1.00 73.55 H new ATOM 587 N THR A 38 2.629 11.980 -1.334 1.00 71.03 N ATOM 588 CA THR A 38 2.460 13.385 -1.447 1.00 53.35 C ATOM 589 C THR A 38 1.989 13.868 -2.792 1.00 11.31 C ATOM 590 O THR A 38 1.269 14.854 -2.841 1.00 24.14 O ATOM 591 CB THR A 38 3.821 14.073 -1.164 1.00 31.22 C ATOM 592 OG1 THR A 38 4.846 13.479 -1.992 1.00 31.51 O ATOM 593 CG2 THR A 38 4.218 13.931 0.299 1.00 62.40 C ATOM 0 H THR A 38 3.481 11.568 -1.715 1.00 71.03 H new ATOM 0 HA THR A 38 1.682 13.641 -0.728 1.00 53.35 H new ATOM 0 HB THR A 38 3.718 15.133 -1.394 1.00 31.22 H new ATOM 0 HG1 THR A 38 5.258 12.729 -1.515 1.00 31.51 H new ATOM 0 HG21 THR A 38 5.176 14.423 0.465 1.00 62.40 H new ATOM 0 HG22 THR A 38 3.458 14.394 0.929 1.00 62.40 H new ATOM 0 HG23 THR A 38 4.305 12.874 0.552 1.00 62.40 H new ATOM 601 N GLY A 39 2.372 13.270 -3.906 1.00 33.20 N ATOM 602 CA GLY A 39 1.756 13.521 -5.168 1.00 75.14 C ATOM 603 C GLY A 39 2.657 14.088 -6.202 1.00 44.13 C ATOM 604 O GLY A 39 2.187 14.498 -7.264 1.00 44.52 O ATOM 0 H GLY A 39 3.131 12.590 -3.945 1.00 33.20 H new ATOM 0 HA2 GLY A 39 1.338 12.587 -5.544 1.00 75.14 H new ATOM 0 HA3 GLY A 39 0.922 14.206 -5.019 1.00 75.14 H new ATOM 608 N GLN A 40 3.942 14.143 -5.940 1.00 61.10 N ATOM 609 CA GLN A 40 4.913 14.407 -6.952 1.00 65.25 C ATOM 610 C GLN A 40 6.066 13.478 -6.579 1.00 1.24 C ATOM 611 O GLN A 40 6.519 13.540 -5.425 1.00 3.23 O ATOM 612 CB GLN A 40 5.384 15.892 -6.820 1.00 53.34 C ATOM 613 CG GLN A 40 6.339 16.467 -7.904 1.00 63.33 C ATOM 614 CD GLN A 40 7.569 15.629 -8.216 1.00 24.41 C ATOM 615 OE1 GLN A 40 7.552 14.795 -9.112 1.00 71.33 O ATOM 616 NE2 GLN A 40 8.626 15.829 -7.491 1.00 65.52 N ATOM 0 H GLN A 40 4.336 14.004 -5.010 1.00 61.10 H new ATOM 0 HA GLN A 40 4.545 14.254 -7.967 1.00 65.25 H new ATOM 0 HB2 GLN A 40 4.494 16.521 -6.795 1.00 53.34 H new ATOM 0 HB3 GLN A 40 5.877 15.999 -5.854 1.00 53.34 H new ATOM 0 HG2 GLN A 40 5.772 16.603 -8.825 1.00 63.33 H new ATOM 0 HG3 GLN A 40 6.668 17.455 -7.584 1.00 63.33 H new ATOM 0 HE21 GLN A 40 8.612 16.531 -6.751 1.00 65.52 H new ATOM 0 HE22 GLN A 40 9.472 15.284 -7.661 1.00 65.52 H new ATOM 625 N GLY A 41 6.503 12.580 -7.453 1.00 34.42 N ATOM 626 CA GLY A 41 7.724 11.894 -7.116 1.00 21.33 C ATOM 627 C GLY A 41 7.634 10.640 -6.250 1.00 55.20 C ATOM 628 O GLY A 41 8.497 10.464 -5.391 1.00 24.42 O ATOM 0 H GLY A 41 6.062 12.328 -8.337 1.00 34.42 H new ATOM 0 HA2 GLY A 41 8.219 11.620 -8.047 1.00 21.33 H new ATOM 0 HA3 GLY A 41 8.375 12.604 -6.606 1.00 21.33 H new ATOM 632 N GLY A 42 6.685 9.724 -6.443 1.00 72.30 N ATOM 633 CA GLY A 42 6.484 8.619 -5.501 1.00 52.14 C ATOM 634 C GLY A 42 6.880 7.246 -6.024 1.00 4.32 C ATOM 635 O GLY A 42 7.709 7.105 -6.926 1.00 4.52 O ATOM 0 H GLY A 42 6.046 9.723 -7.238 1.00 72.30 H new ATOM 0 HA2 GLY A 42 7.056 8.825 -4.596 1.00 52.14 H new ATOM 0 HA3 GLY A 42 5.433 8.592 -5.215 1.00 52.14 H new ATOM 639 N ASN A 43 6.223 6.252 -5.442 1.00 42.54 N ATOM 640 CA ASN A 43 6.469 4.814 -5.656 1.00 22.32 C ATOM 641 C ASN A 43 5.121 4.173 -5.977 1.00 30.30 C ATOM 642 O ASN A 43 4.067 4.716 -5.637 1.00 52.33 O ATOM 643 CB ASN A 43 7.053 4.219 -4.360 1.00 13.31 C ATOM 644 CG ASN A 43 7.332 2.731 -4.416 1.00 33.23 C ATOM 645 OD1 ASN A 43 7.621 2.173 -5.474 1.00 34.31 O ATOM 646 ND2 ASN A 43 7.246 2.076 -3.288 1.00 22.11 N ATOM 0 H ASN A 43 5.469 6.423 -4.777 1.00 42.54 H new ATOM 0 HA ASN A 43 7.172 4.636 -6.470 1.00 22.32 H new ATOM 0 HB2 ASN A 43 7.981 4.740 -4.123 1.00 13.31 H new ATOM 0 HB3 ASN A 43 6.360 4.414 -3.542 1.00 13.31 H new ATOM 0 HD21 ASN A 43 7.421 1.071 -3.267 1.00 22.11 H new ATOM 0 HD22 ASN A 43 7.004 2.570 -2.429 1.00 22.11 H new ATOM 653 N GLU A 44 5.180 3.015 -6.634 1.00 42.05 N ATOM 654 CA GLU A 44 4.049 2.321 -7.235 1.00 34.32 C ATOM 655 C GLU A 44 3.123 1.632 -6.236 1.00 54.43 C ATOM 656 O GLU A 44 1.970 1.339 -6.567 1.00 22.51 O ATOM 657 CB GLU A 44 4.569 1.301 -8.248 1.00 1.23 C ATOM 658 CG GLU A 44 5.540 1.899 -9.259 1.00 75.24 C ATOM 659 CD GLU A 44 5.006 3.156 -9.913 1.00 30.31 C ATOM 660 OE1 GLU A 44 4.200 3.056 -10.871 1.00 4.33 O ATOM 661 OE2 GLU A 44 5.381 4.262 -9.492 1.00 14.32 O ATOM 0 H GLU A 44 6.059 2.515 -6.766 1.00 42.05 H new ATOM 0 HA GLU A 44 3.441 3.087 -7.717 1.00 34.32 H new ATOM 0 HB2 GLU A 44 5.064 0.489 -7.715 1.00 1.23 H new ATOM 0 HB3 GLU A 44 3.724 0.864 -8.780 1.00 1.23 H new ATOM 0 HG2 GLU A 44 6.482 2.127 -8.760 1.00 75.24 H new ATOM 0 HG3 GLU A 44 5.757 1.159 -10.029 1.00 75.24 H new ATOM 668 N ASN A 45 3.616 1.334 -5.044 1.00 63.24 N ATOM 669 CA ASN A 45 2.763 0.749 -3.996 1.00 63.35 C ATOM 670 C ASN A 45 1.965 1.904 -3.432 1.00 22.13 C ATOM 671 O ASN A 45 2.411 2.641 -2.558 1.00 42.41 O ATOM 672 CB ASN A 45 3.615 0.029 -2.919 1.00 1.45 C ATOM 673 CG ASN A 45 2.795 -0.586 -1.782 1.00 21.52 C ATOM 674 OD1 ASN A 45 1.632 -0.914 -1.945 1.00 2.24 O ATOM 675 ND2 ASN A 45 3.420 -0.806 -0.645 1.00 62.43 N ATOM 0 H ASN A 45 4.588 1.481 -4.771 1.00 63.24 H new ATOM 0 HA ASN A 45 2.099 -0.021 -4.389 1.00 63.35 H new ATOM 0 HB2 ASN A 45 4.198 -0.757 -3.398 1.00 1.45 H new ATOM 0 HB3 ASN A 45 4.325 0.741 -2.497 1.00 1.45 H new ATOM 0 HD21 ASN A 45 2.931 -1.261 0.126 1.00 62.43 H new ATOM 0 HD22 ASN A 45 4.393 -0.522 -0.535 1.00 62.43 H new ATOM 682 N ASN A 46 0.801 2.073 -4.034 1.00 42.53 N ATOM 683 CA ASN A 46 -0.158 3.094 -3.689 1.00 24.13 C ATOM 684 C ASN A 46 -1.567 2.501 -3.793 1.00 51.23 C ATOM 685 O ASN A 46 -2.139 2.440 -4.889 1.00 11.41 O ATOM 686 CB ASN A 46 -0.015 4.274 -4.684 1.00 11.40 C ATOM 687 CG ASN A 46 -0.900 5.500 -4.392 1.00 33.32 C ATOM 688 OD1 ASN A 46 -1.977 5.414 -3.798 1.00 60.14 O ATOM 689 ND2 ASN A 46 -0.458 6.652 -4.855 1.00 63.10 N ATOM 0 H ASN A 46 0.492 1.479 -4.803 1.00 42.53 H new ATOM 0 HA ASN A 46 0.016 3.451 -2.674 1.00 24.13 H new ATOM 0 HB2 ASN A 46 1.027 4.594 -4.693 1.00 11.40 H new ATOM 0 HB3 ASN A 46 -0.246 3.912 -5.686 1.00 11.40 H new ATOM 0 HD21 ASN A 46 -1.010 7.500 -4.725 1.00 63.10 H new ATOM 0 HD22 ASN A 46 0.437 6.696 -5.343 1.00 63.10 H new ATOM 696 N PHE A 47 -2.102 2.010 -2.708 1.00 21.01 N ATOM 697 CA PHE A 47 -3.479 1.567 -2.705 1.00 14.42 C ATOM 698 C PHE A 47 -4.300 2.735 -2.244 1.00 3.12 C ATOM 699 O PHE A 47 -3.859 3.531 -1.399 1.00 63.04 O ATOM 700 CB PHE A 47 -3.701 0.344 -1.802 1.00 2.43 C ATOM 701 CG PHE A 47 -2.932 -0.878 -2.224 1.00 53.13 C ATOM 702 CD1 PHE A 47 -3.356 -1.641 -3.298 1.00 22.01 C ATOM 703 CD2 PHE A 47 -1.787 -1.263 -1.545 1.00 73.23 C ATOM 704 CE1 PHE A 47 -2.656 -2.766 -3.686 1.00 52.51 C ATOM 705 CE2 PHE A 47 -1.084 -2.388 -1.929 1.00 24.21 C ATOM 706 CZ PHE A 47 -1.519 -3.140 -3.002 1.00 14.40 C ATOM 0 H PHE A 47 -1.614 1.905 -1.819 1.00 21.01 H new ATOM 0 HA PHE A 47 -3.770 1.244 -3.704 1.00 14.42 H new ATOM 0 HB2 PHE A 47 -3.419 0.603 -0.781 1.00 2.43 H new ATOM 0 HB3 PHE A 47 -4.764 0.104 -1.788 1.00 2.43 H new ATOM 0 HD1 PHE A 47 -4.245 -1.353 -3.839 1.00 22.01 H new ATOM 0 HD2 PHE A 47 -1.441 -0.677 -0.707 1.00 73.23 H new ATOM 0 HE1 PHE A 47 -2.999 -3.353 -4.525 1.00 52.51 H new ATOM 0 HE2 PHE A 47 -0.194 -2.679 -1.390 1.00 24.21 H new ATOM 0 HZ PHE A 47 -0.970 -4.019 -3.305 1.00 14.40 H new ATOM 716 N ARG A 48 -5.446 2.897 -2.828 1.00 64.33 N ATOM 717 CA ARG A 48 -6.341 3.955 -2.485 1.00 11.42 C ATOM 718 C ARG A 48 -7.425 3.441 -1.512 1.00 1.32 C ATOM 719 O ARG A 48 -8.173 4.218 -0.915 1.00 70.21 O ATOM 720 CB ARG A 48 -6.979 4.488 -3.780 1.00 10.55 C ATOM 721 CG ARG A 48 -7.904 5.678 -3.617 1.00 45.45 C ATOM 722 CD ARG A 48 -8.527 6.048 -4.943 1.00 75.12 C ATOM 723 NE ARG A 48 -9.497 7.140 -4.828 1.00 43.35 N ATOM 724 CZ ARG A 48 -10.580 7.268 -5.594 1.00 23.51 C ATOM 725 NH1 ARG A 48 -10.908 6.299 -6.441 1.00 41.03 N ATOM 726 NH2 ARG A 48 -11.356 8.350 -5.485 1.00 65.44 N ATOM 0 H ARG A 48 -5.791 2.287 -3.569 1.00 64.33 H new ATOM 0 HA ARG A 48 -5.800 4.759 -1.986 1.00 11.42 H new ATOM 0 HB2 ARG A 48 -6.181 4.764 -4.469 1.00 10.55 H new ATOM 0 HB3 ARG A 48 -7.539 3.678 -4.248 1.00 10.55 H new ATOM 0 HG2 ARG A 48 -8.685 5.443 -2.894 1.00 45.45 H new ATOM 0 HG3 ARG A 48 -7.348 6.527 -3.220 1.00 45.45 H new ATOM 0 HD2 ARG A 48 -7.741 6.338 -5.641 1.00 75.12 H new ATOM 0 HD3 ARG A 48 -9.020 5.172 -5.365 1.00 75.12 H new ATOM 0 HE ARG A 48 -9.332 7.850 -4.114 1.00 43.35 H new ATOM 0 HH11 ARG A 48 -10.332 5.460 -6.504 1.00 41.03 H new ATOM 0 HH12 ARG A 48 -11.736 6.394 -7.029 1.00 41.03 H new ATOM 0 HH21 ARG A 48 -11.120 9.081 -4.814 1.00 65.44 H new ATOM 0 HH22 ARG A 48 -12.184 8.445 -6.073 1.00 65.44 H new ATOM 740 N ARG A 49 -7.494 2.119 -1.350 1.00 51.50 N ATOM 741 CA ARG A 49 -8.449 1.522 -0.428 1.00 52.11 C ATOM 742 C ARG A 49 -7.747 0.315 0.212 1.00 41.12 C ATOM 743 O ARG A 49 -6.955 -0.372 -0.443 1.00 64.15 O ATOM 744 CB ARG A 49 -9.659 1.037 -1.231 1.00 73.55 C ATOM 745 CG ARG A 49 -10.821 0.531 -0.408 1.00 3.11 C ATOM 746 CD ARG A 49 -11.468 1.682 0.340 1.00 35.50 C ATOM 747 NE ARG A 49 -12.627 1.264 1.129 1.00 72.11 N ATOM 748 CZ ARG A 49 -13.296 2.053 1.972 1.00 51.33 C ATOM 749 NH1 ARG A 49 -12.994 3.346 2.073 1.00 71.42 N ATOM 750 NH2 ARG A 49 -14.312 1.565 2.681 1.00 75.04 N ATOM 0 H ARG A 49 -6.903 1.449 -1.843 1.00 51.50 H new ATOM 0 HA ARG A 49 -8.780 2.231 0.331 1.00 52.11 H new ATOM 0 HB2 ARG A 49 -10.010 1.856 -1.859 1.00 73.55 H new ATOM 0 HB3 ARG A 49 -9.334 0.240 -1.900 1.00 73.55 H new ATOM 0 HG2 ARG A 49 -11.554 0.050 -1.056 1.00 3.11 H new ATOM 0 HG3 ARG A 49 -10.476 -0.224 0.298 1.00 3.11 H new ATOM 0 HD2 ARG A 49 -10.731 2.141 1.000 1.00 35.50 H new ATOM 0 HD3 ARG A 49 -11.776 2.446 -0.374 1.00 35.50 H new ATOM 0 HE ARG A 49 -12.946 0.301 1.027 1.00 72.11 H new ATOM 0 HH11 ARG A 49 -12.246 3.741 1.503 1.00 71.42 H new ATOM 0 HH12 ARG A 49 -13.511 3.941 2.720 1.00 71.42 H new ATOM 0 HH21 ARG A 49 -14.580 0.586 2.580 1.00 75.04 H new ATOM 0 HH22 ARG A 49 -14.822 2.170 3.325 1.00 75.04 H new ATOM 764 N THR A 50 -8.005 0.098 1.499 1.00 24.13 N ATOM 765 CA THR A 50 -7.287 -0.900 2.268 1.00 1.23 C ATOM 766 C THR A 50 -7.623 -2.351 1.866 1.00 44.14 C ATOM 767 O THR A 50 -6.760 -3.207 1.955 1.00 11.43 O ATOM 768 CB THR A 50 -7.403 -0.672 3.817 1.00 71.13 C ATOM 769 OG1 THR A 50 -6.402 -1.414 4.514 1.00 74.24 O ATOM 770 CG2 THR A 50 -8.754 -1.096 4.341 1.00 52.02 C ATOM 0 H THR A 50 -8.712 0.607 2.029 1.00 24.13 H new ATOM 0 HA THR A 50 -6.238 -0.757 2.007 1.00 1.23 H new ATOM 0 HB THR A 50 -7.268 0.396 3.988 1.00 71.13 H new ATOM 0 HG1 THR A 50 -6.490 -1.257 5.477 1.00 74.24 H new ATOM 0 HG21 THR A 50 -8.798 -0.924 5.416 1.00 52.02 H new ATOM 0 HG22 THR A 50 -9.534 -0.515 3.848 1.00 52.02 H new ATOM 0 HG23 THR A 50 -8.907 -2.156 4.137 1.00 52.02 H new ATOM 778 N TYR A 51 -8.863 -2.630 1.413 1.00 0.20 N ATOM 779 CA TYR A 51 -9.197 -3.984 0.928 1.00 15.30 C ATOM 780 C TYR A 51 -8.402 -4.293 -0.345 1.00 55.22 C ATOM 781 O TYR A 51 -8.064 -5.423 -0.599 1.00 4.22 O ATOM 782 CB TYR A 51 -10.713 -4.173 0.700 1.00 73.21 C ATOM 783 CG TYR A 51 -11.081 -5.566 0.198 1.00 53.20 C ATOM 784 CD1 TYR A 51 -10.996 -6.677 1.035 1.00 64.12 C ATOM 785 CD2 TYR A 51 -11.488 -5.768 -1.114 1.00 11.33 C ATOM 786 CE1 TYR A 51 -11.300 -7.948 0.572 1.00 64.00 C ATOM 787 CE2 TYR A 51 -11.801 -7.031 -1.582 1.00 4.51 C ATOM 788 CZ TYR A 51 -11.703 -8.118 -0.740 1.00 11.22 C ATOM 789 OH TYR A 51 -11.995 -9.386 -1.217 1.00 12.51 O ATOM 0 H TYR A 51 -9.629 -1.958 1.373 1.00 0.20 H new ATOM 0 HA TYR A 51 -8.914 -4.694 1.706 1.00 15.30 H new ATOM 0 HB2 TYR A 51 -11.240 -3.981 1.634 1.00 73.21 H new ATOM 0 HB3 TYR A 51 -11.060 -3.432 -0.020 1.00 73.21 H new ATOM 0 HD1 TYR A 51 -10.688 -6.546 2.062 1.00 64.12 H new ATOM 0 HD2 TYR A 51 -11.562 -4.922 -1.782 1.00 11.33 H new ATOM 0 HE1 TYR A 51 -11.223 -8.800 1.232 1.00 64.00 H new ATOM 0 HE2 TYR A 51 -12.121 -7.165 -2.605 1.00 4.51 H new ATOM 0 HH TYR A 51 -12.263 -9.328 -2.158 1.00 12.51 H new ATOM 799 N ASP A 52 -8.135 -3.258 -1.106 1.00 31.13 N ATOM 800 CA ASP A 52 -7.273 -3.478 -2.301 1.00 42.51 C ATOM 801 C ASP A 52 -5.914 -4.026 -1.869 1.00 45.02 C ATOM 802 O ASP A 52 -5.401 -4.962 -2.453 1.00 51.34 O ATOM 803 CB ASP A 52 -7.098 -2.227 -3.163 1.00 3.12 C ATOM 804 CG ASP A 52 -8.308 -1.928 -3.995 1.00 40.45 C ATOM 805 OD1 ASP A 52 -9.220 -1.228 -3.517 1.00 52.01 O ATOM 806 OD2 ASP A 52 -8.385 -2.420 -5.144 1.00 21.04 O ATOM 0 H ASP A 52 -8.465 -2.304 -0.957 1.00 31.13 H new ATOM 0 HA ASP A 52 -7.785 -4.208 -2.928 1.00 42.51 H new ATOM 0 HB2 ASP A 52 -6.884 -1.374 -2.520 1.00 3.12 H new ATOM 0 HB3 ASP A 52 -6.235 -2.358 -3.816 1.00 3.12 H new ATOM 811 N CYS A 53 -5.396 -3.447 -0.823 1.00 44.12 N ATOM 812 CA CYS A 53 -4.156 -3.943 -0.216 1.00 31.13 C ATOM 813 C CYS A 53 -4.337 -5.371 0.350 1.00 33.14 C ATOM 814 O CYS A 53 -3.642 -6.335 -0.016 1.00 44.35 O ATOM 815 CB CYS A 53 -3.728 -3.005 0.892 1.00 1.22 C ATOM 816 SG CYS A 53 -2.425 -3.642 1.971 1.00 22.32 S ATOM 0 H CYS A 53 -5.799 -2.632 -0.361 1.00 44.12 H new ATOM 0 HA CYS A 53 -3.388 -3.982 -0.989 1.00 31.13 H new ATOM 0 HB2 CYS A 53 -3.385 -2.072 0.445 1.00 1.22 H new ATOM 0 HB3 CYS A 53 -4.599 -2.766 1.502 1.00 1.22 H new ATOM 821 N GLN A 54 -5.338 -5.448 1.210 1.00 54.40 N ATOM 822 CA GLN A 54 -5.726 -6.613 1.969 1.00 14.51 C ATOM 823 C GLN A 54 -5.961 -7.821 1.120 1.00 34.24 C ATOM 824 O GLN A 54 -5.371 -8.871 1.427 1.00 5.02 O ATOM 825 CB GLN A 54 -6.975 -6.306 2.775 1.00 50.14 C ATOM 826 CG GLN A 54 -7.490 -7.465 3.603 1.00 60.15 C ATOM 827 CD GLN A 54 -8.808 -7.158 4.269 1.00 62.11 C ATOM 828 OE1 GLN A 54 -9.621 -8.050 4.480 1.00 21.43 O ATOM 829 NE2 GLN A 54 -9.033 -5.916 4.615 1.00 0.52 N ATOM 0 H GLN A 54 -5.936 -4.645 1.405 1.00 54.40 H new ATOM 0 HA GLN A 54 -4.891 -6.849 2.629 1.00 14.51 H new ATOM 0 HB2 GLN A 54 -6.767 -5.467 3.438 1.00 50.14 H new ATOM 0 HB3 GLN A 54 -7.762 -5.985 2.093 1.00 50.14 H new ATOM 0 HG2 GLN A 54 -7.605 -8.341 2.964 1.00 60.15 H new ATOM 0 HG3 GLN A 54 -6.753 -7.720 4.364 1.00 60.15 H new ATOM 0 HE21 GLN A 54 -8.334 -5.199 4.424 1.00 0.52 H new ATOM 0 HE22 GLN A 54 -9.908 -5.665 5.076 1.00 0.52 H new ATOM 838 N ARG A 55 -6.740 -7.664 0.013 1.00 72.25 N ATOM 839 CA ARG A 55 -7.185 -8.827 -0.664 1.00 33.24 C ATOM 840 C ARG A 55 -5.911 -9.283 -1.305 1.00 52.31 C ATOM 841 O ARG A 55 -5.529 -10.447 -1.088 1.00 45.42 O ATOM 842 CB ARG A 55 -8.030 -8.249 -1.824 1.00 14.23 C ATOM 843 CG ARG A 55 -8.655 -9.236 -2.771 1.00 23.50 C ATOM 844 CD ARG A 55 -9.435 -8.466 -3.807 1.00 51.33 C ATOM 845 NE ARG A 55 -10.064 -9.311 -4.799 1.00 52.41 N ATOM 846 CZ ARG A 55 -10.517 -8.871 -5.975 1.00 41.03 C ATOM 847 NH1 ARG A 55 -10.442 -7.560 -6.276 1.00 65.43 N ATOM 848 NH2 ARG A 55 -11.047 -9.727 -6.844 1.00 70.34 N ATOM 0 H ARG A 55 -7.039 -6.773 -0.383 1.00 72.25 H new ATOM 0 HA ARG A 55 -7.708 -9.579 -0.072 1.00 33.24 H new ATOM 0 HB2 ARG A 55 -8.826 -7.642 -1.393 1.00 14.23 H new ATOM 0 HB3 ARG A 55 -7.396 -7.578 -2.404 1.00 14.23 H new ATOM 0 HG2 ARG A 55 -7.886 -9.844 -3.248 1.00 23.50 H new ATOM 0 HG3 ARG A 55 -9.311 -9.918 -2.231 1.00 23.50 H new ATOM 0 HD2 ARG A 55 -10.201 -7.873 -3.307 1.00 51.33 H new ATOM 0 HD3 ARG A 55 -8.766 -7.766 -4.308 1.00 51.33 H new ATOM 0 HE ARG A 55 -10.168 -10.303 -4.587 1.00 52.41 H new ATOM 0 HH11 ARG A 55 -10.039 -6.905 -5.606 1.00 65.43 H new ATOM 0 HH12 ARG A 55 -10.788 -7.222 -7.174 1.00 65.43 H new ATOM 0 HH21 ARG A 55 -11.107 -10.718 -6.611 1.00 70.34 H new ATOM 0 HH22 ARG A 55 -11.394 -9.392 -7.743 1.00 70.34 H new ATOM 861 N THR A 56 -5.202 -8.442 -2.055 1.00 22.11 N ATOM 862 CA THR A 56 -4.182 -8.913 -2.932 1.00 45.10 C ATOM 863 C THR A 56 -3.013 -9.513 -2.212 1.00 64.13 C ATOM 864 O THR A 56 -2.368 -10.415 -2.747 1.00 4.14 O ATOM 865 CB THR A 56 -3.714 -7.851 -3.979 1.00 73.13 C ATOM 866 OG1 THR A 56 -2.801 -8.457 -4.904 1.00 52.21 O ATOM 867 CG2 THR A 56 -3.007 -6.676 -3.318 1.00 62.42 C ATOM 0 H THR A 56 -5.331 -7.430 -2.059 1.00 22.11 H new ATOM 0 HA THR A 56 -4.661 -9.715 -3.493 1.00 45.10 H new ATOM 0 HB THR A 56 -4.605 -7.484 -4.489 1.00 73.13 H new ATOM 0 HG1 THR A 56 -2.757 -7.918 -5.721 1.00 52.21 H new ATOM 0 HG21 THR A 56 -2.698 -5.961 -4.081 1.00 62.42 H new ATOM 0 HG22 THR A 56 -3.687 -6.189 -2.619 1.00 62.42 H new ATOM 0 HG23 THR A 56 -2.129 -7.035 -2.781 1.00 62.42 H new ATOM 875 N CYS A 57 -2.693 -9.056 -1.027 1.00 53.11 N ATOM 876 CA CYS A 57 -1.585 -9.556 -0.321 1.00 14.32 C ATOM 877 C CYS A 57 -1.913 -10.605 0.740 1.00 11.15 C ATOM 878 O CYS A 57 -1.023 -11.336 1.180 1.00 13.21 O ATOM 879 CB CYS A 57 -0.711 -8.443 0.197 1.00 32.23 C ATOM 880 SG CYS A 57 -0.037 -7.357 -1.109 1.00 13.11 S ATOM 0 H CYS A 57 -3.209 -8.323 -0.540 1.00 53.11 H new ATOM 0 HA CYS A 57 -1.005 -10.115 -1.056 1.00 14.32 H new ATOM 0 HB2 CYS A 57 -1.288 -7.838 0.896 1.00 32.23 H new ATOM 0 HB3 CYS A 57 0.117 -8.876 0.758 1.00 32.23 H new ATOM 885 N LEU A 58 -3.185 -10.680 1.185 1.00 60.32 N ATOM 886 CA LEU A 58 -3.476 -11.589 2.288 1.00 60.02 C ATOM 887 C LEU A 58 -4.126 -12.861 1.795 1.00 72.23 C ATOM 888 O LEU A 58 -3.925 -13.931 2.381 1.00 60.35 O ATOM 889 CB LEU A 58 -4.322 -10.851 3.391 1.00 70.33 C ATOM 890 CG LEU A 58 -4.658 -11.565 4.741 1.00 30.52 C ATOM 891 CD1 LEU A 58 -5.721 -12.652 4.604 1.00 24.42 C ATOM 892 CD2 LEU A 58 -3.395 -12.119 5.392 1.00 22.03 C ATOM 0 H LEU A 58 -3.977 -10.153 0.818 1.00 60.32 H new ATOM 0 HA LEU A 58 -2.539 -11.894 2.754 1.00 60.02 H new ATOM 0 HB2 LEU A 58 -3.796 -9.929 3.637 1.00 70.33 H new ATOM 0 HB3 LEU A 58 -5.269 -10.566 2.933 1.00 70.33 H new ATOM 0 HG LEU A 58 -5.086 -10.801 5.390 1.00 30.52 H new ATOM 0 HD11 LEU A 58 -5.905 -13.106 5.578 1.00 24.42 H new ATOM 0 HD12 LEU A 58 -6.645 -12.212 4.228 1.00 24.42 H new ATOM 0 HD13 LEU A 58 -5.373 -13.415 3.908 1.00 24.42 H new ATOM 0 HD21 LEU A 58 -3.655 -12.611 6.329 1.00 22.03 H new ATOM 0 HD22 LEU A 58 -2.926 -12.840 4.722 1.00 22.03 H new ATOM 0 HD23 LEU A 58 -2.700 -11.303 5.591 1.00 22.03 H new ATOM 904 N TYR A 59 -4.820 -12.796 0.678 1.00 44.32 N ATOM 905 CA TYR A 59 -5.510 -13.960 0.190 1.00 14.43 C ATOM 906 C TYR A 59 -4.623 -14.705 -0.779 1.00 35.13 C ATOM 907 O TYR A 59 -4.770 -14.595 -2.000 1.00 34.32 O ATOM 908 CB TYR A 59 -6.866 -13.600 -0.438 1.00 64.32 C ATOM 909 CG TYR A 59 -7.851 -12.974 0.536 1.00 71.12 C ATOM 910 CD1 TYR A 59 -8.202 -13.620 1.717 1.00 72.14 C ATOM 911 CD2 TYR A 59 -8.419 -11.736 0.282 1.00 64.11 C ATOM 912 CE1 TYR A 59 -9.093 -13.049 2.610 1.00 64.03 C ATOM 913 CE2 TYR A 59 -9.309 -11.154 1.169 1.00 61.10 C ATOM 914 CZ TYR A 59 -9.644 -11.814 2.329 1.00 72.04 C ATOM 915 OH TYR A 59 -10.528 -11.235 3.222 1.00 13.31 O ATOM 0 H TYR A 59 -4.918 -11.960 0.102 1.00 44.32 H new ATOM 0 HA TYR A 59 -5.730 -14.613 1.034 1.00 14.43 H new ATOM 0 HB2 TYR A 59 -6.700 -12.910 -1.265 1.00 64.32 H new ATOM 0 HB3 TYR A 59 -7.311 -14.502 -0.859 1.00 64.32 H new ATOM 0 HD1 TYR A 59 -7.772 -14.585 1.942 1.00 72.14 H new ATOM 0 HD2 TYR A 59 -8.162 -11.214 -0.628 1.00 64.11 H new ATOM 0 HE1 TYR A 59 -9.356 -13.566 3.521 1.00 64.03 H new ATOM 0 HE2 TYR A 59 -9.738 -10.187 0.951 1.00 61.10 H new ATOM 0 HH TYR A 59 -10.822 -10.367 2.875 1.00 13.31 H new ATOM 925 N THR A 60 -3.682 -15.420 -0.232 1.00 62.43 N ATOM 926 CA THR A 60 -2.643 -16.051 -0.970 1.00 11.32 C ATOM 927 C THR A 60 -2.439 -17.452 -0.378 1.00 11.01 C ATOM 928 O THR A 60 -2.897 -18.425 -0.998 1.00 32.43 O ATOM 929 CB THR A 60 -1.326 -15.162 -0.957 1.00 52.41 C ATOM 930 OG1 THR A 60 -0.214 -15.805 -1.602 1.00 71.23 O ATOM 931 CG2 THR A 60 -0.922 -14.717 0.454 1.00 72.33 C ATOM 932 OXT THR A 60 -1.963 -17.575 0.775 1.00 0.00 O ATOM 0 H THR A 60 -3.621 -15.581 0.773 1.00 62.43 H new ATOM 0 HA THR A 60 -2.909 -16.155 -2.022 1.00 11.32 H new ATOM 0 HB THR A 60 -1.584 -14.273 -1.532 1.00 52.41 H new ATOM 0 HG1 THR A 60 0.569 -15.216 -1.568 1.00 71.23 H new ATOM 0 HG21 THR A 60 -0.016 -14.113 0.400 1.00 72.33 H new ATOM 0 HG22 THR A 60 -1.726 -14.126 0.893 1.00 72.33 H new ATOM 0 HG23 THR A 60 -0.736 -15.595 1.073 1.00 72.33 H new