USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 466 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 58 THR OG1 : rot 161:sc= 0.954 USER MOD Set 1.2: A 61 SER OG : rot 88:sc= 1.11 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -23:sc= 0.205 USER MOD Single : A 8 SER OG : rot 26:sc= 0.138 USER MOD Single : A 11 ASN : amide:sc= -5.84! C(o=-5.8!,f=-11!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0916 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -3.25 K(o=-3.3,f=-9.1!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -39:sc= -1.53! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.286 K(o=-0.29,f=-3.2!) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -0.128 F(o=-1.5,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.429 31.029 -2.677 1.00 0.00 N ATOM 2 CA GLY A 1 -8.715 31.966 -3.590 1.00 0.00 C ATOM 3 C GLY A 1 -7.270 31.499 -3.774 1.00 0.00 C ATOM 4 O GLY A 1 -6.516 31.392 -2.826 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.411 31.347 -2.552 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.424 30.073 -3.087 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.951 31.012 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.221 32.006 -4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.732 32.975 -3.179 1.00 0.00 H new ATOM 10 N LYS A 2 -6.878 31.221 -4.986 1.00 0.00 N ATOM 11 CA LYS A 2 -5.482 30.765 -5.231 1.00 0.00 C ATOM 12 C LYS A 2 -4.671 31.916 -5.828 1.00 0.00 C ATOM 13 O LYS A 2 -4.655 32.124 -7.025 1.00 0.00 O ATOM 14 CB LYS A 2 -5.495 29.587 -6.210 1.00 0.00 C ATOM 15 CG LYS A 2 -5.832 28.300 -5.455 1.00 0.00 C ATOM 16 CD LYS A 2 -5.214 27.105 -6.179 1.00 0.00 C ATOM 17 CE LYS A 2 -5.201 25.892 -5.248 1.00 0.00 C ATOM 18 NZ LYS A 2 -5.452 24.655 -6.040 1.00 0.00 N ATOM 0 H LYS A 2 -7.464 31.290 -5.818 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.030 30.450 -4.291 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.229 29.762 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.524 29.493 -6.695 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.453 28.355 -4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.913 28.178 -5.388 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.784 26.878 -7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.199 27.344 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.240 25.822 -4.738 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.963 26.004 -4.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.443 23.830 -5.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.379 24.724 -6.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.709 24.547 -6.760 1.00 0.00 H new ATOM 32 N GLU A 3 -4.000 32.671 -5.001 1.00 0.00 N ATOM 33 CA GLU A 3 -3.193 33.811 -5.520 1.00 0.00 C ATOM 34 C GLU A 3 -1.905 33.280 -6.144 1.00 0.00 C ATOM 35 O GLU A 3 -1.245 33.962 -6.903 1.00 0.00 O ATOM 36 CB GLU A 3 -2.852 34.759 -4.370 1.00 0.00 C ATOM 37 CG GLU A 3 -2.606 36.165 -4.920 1.00 0.00 C ATOM 38 CD GLU A 3 -1.431 36.805 -4.180 1.00 0.00 C ATOM 39 OE1 GLU A 3 -1.416 36.737 -2.962 1.00 0.00 O ATOM 40 OE2 GLU A 3 -0.565 37.351 -4.844 1.00 0.00 O ATOM 0 H GLU A 3 -3.976 32.547 -3.989 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.766 34.349 -6.275 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.667 34.778 -3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.967 34.404 -3.843 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.394 36.117 -5.988 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.501 36.776 -4.800 1.00 0.00 H new ATOM 47 N CYS A 4 -1.544 32.067 -5.838 1.00 0.00 N ATOM 48 CA CYS A 4 -0.300 31.502 -6.426 1.00 0.00 C ATOM 49 C CYS A 4 -0.634 30.243 -7.222 1.00 0.00 C ATOM 50 O CYS A 4 -0.958 29.210 -6.671 1.00 0.00 O ATOM 51 CB CYS A 4 0.695 31.155 -5.316 1.00 0.00 C ATOM 52 SG CYS A 4 2.215 30.514 -6.058 1.00 0.00 S ATOM 0 H CYS A 4 -2.053 31.445 -5.210 1.00 0.00 H new ATOM 0 HA CYS A 4 0.147 32.244 -7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.913 32.039 -4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.264 30.413 -4.643 1.00 0.00 H new ATOM 57 N ASP A 5 -0.544 30.326 -8.519 1.00 0.00 N ATOM 58 CA ASP A 5 -0.841 29.146 -9.370 1.00 0.00 C ATOM 59 C ASP A 5 0.470 28.419 -9.669 1.00 0.00 C ATOM 60 O ASP A 5 0.565 27.633 -10.591 1.00 0.00 O ATOM 61 CB ASP A 5 -1.481 29.617 -10.677 1.00 0.00 C ATOM 62 CG ASP A 5 -2.379 28.511 -11.236 1.00 0.00 C ATOM 63 OD1 ASP A 5 -2.215 27.376 -10.820 1.00 0.00 O ATOM 64 OD2 ASP A 5 -3.215 28.818 -12.069 1.00 0.00 O ATOM 0 H ASP A 5 -0.275 31.168 -9.028 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.528 28.472 -8.858 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.065 30.521 -10.503 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.707 29.872 -11.401 1.00 0.00 H new ATOM 69 N CYS A 6 1.485 28.687 -8.893 1.00 0.00 N ATOM 70 CA CYS A 6 2.801 28.029 -9.119 1.00 0.00 C ATOM 71 C CYS A 6 3.473 27.777 -7.768 1.00 0.00 C ATOM 72 O CYS A 6 2.870 27.941 -6.726 1.00 0.00 O ATOM 73 CB CYS A 6 3.683 28.949 -9.963 1.00 0.00 C ATOM 74 SG CYS A 6 4.747 27.956 -11.037 1.00 0.00 S ATOM 0 H CYS A 6 1.458 29.338 -8.108 1.00 0.00 H new ATOM 0 HA CYS A 6 2.659 27.082 -9.639 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.062 29.613 -10.564 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.291 29.580 -9.315 1.00 0.00 H new ATOM 79 N SER A 7 4.715 27.379 -7.774 1.00 0.00 N ATOM 80 CA SER A 7 5.415 27.123 -6.484 1.00 0.00 C ATOM 81 C SER A 7 6.922 26.999 -6.726 1.00 0.00 C ATOM 82 O SER A 7 7.617 26.297 -6.019 1.00 0.00 O ATOM 83 CB SER A 7 4.893 25.824 -5.870 1.00 0.00 C ATOM 84 OG SER A 7 3.483 25.914 -5.710 1.00 0.00 O ATOM 0 H SER A 7 5.274 27.220 -8.613 1.00 0.00 H new ATOM 0 HA SER A 7 5.226 27.953 -5.803 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.145 24.979 -6.510 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.370 25.647 -4.906 1.00 0.00 H new ATOM 0 HG SER A 7 3.218 26.857 -5.670 1.00 0.00 H new ATOM 90 N SER A 8 7.438 27.676 -7.718 1.00 0.00 N ATOM 91 CA SER A 8 8.899 27.590 -7.992 1.00 0.00 C ATOM 92 C SER A 8 9.394 28.930 -8.551 1.00 0.00 C ATOM 93 O SER A 8 8.756 29.511 -9.407 1.00 0.00 O ATOM 94 CB SER A 8 9.161 26.486 -9.018 1.00 0.00 C ATOM 95 OG SER A 8 9.366 25.253 -8.340 1.00 0.00 O ATOM 0 H SER A 8 6.912 28.282 -8.347 1.00 0.00 H new ATOM 0 HA SER A 8 9.429 27.362 -7.067 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.317 26.402 -9.702 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.036 26.733 -9.620 1.00 0.00 H new ATOM 0 HG SER A 8 8.907 25.275 -7.475 1.00 0.00 H new ATOM 101 N PRO A 9 10.520 29.380 -8.054 1.00 0.00 N ATOM 102 CA PRO A 9 11.127 30.650 -8.489 1.00 0.00 C ATOM 103 C PRO A 9 11.854 30.464 -9.824 1.00 0.00 C ATOM 104 O PRO A 9 12.362 31.405 -10.402 1.00 0.00 O ATOM 105 CB PRO A 9 12.120 30.976 -7.370 1.00 0.00 C ATOM 106 CG PRO A 9 12.441 29.635 -6.668 1.00 0.00 C ATOM 107 CD PRO A 9 11.290 28.671 -7.011 1.00 0.00 C ATOM 0 HA PRO A 9 10.396 31.442 -8.648 1.00 0.00 H new ATOM 0 HB2 PRO A 9 13.025 31.430 -7.774 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.692 31.690 -6.667 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.395 29.237 -7.012 1.00 0.00 H new ATOM 0 HG3 PRO A 9 12.523 29.772 -5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.667 27.715 -7.375 1.00 0.00 H new ATOM 0 HD3 PRO A 9 10.674 28.459 -6.137 1.00 0.00 H new ATOM 115 N GLU A 10 11.906 29.257 -10.318 1.00 0.00 N ATOM 116 CA GLU A 10 12.600 29.010 -11.614 1.00 0.00 C ATOM 117 C GLU A 10 11.560 28.686 -12.685 1.00 0.00 C ATOM 118 O GLU A 10 11.735 27.790 -13.486 1.00 0.00 O ATOM 119 CB GLU A 10 13.561 27.829 -11.466 1.00 0.00 C ATOM 120 CG GLU A 10 14.931 28.338 -11.017 1.00 0.00 C ATOM 121 CD GLU A 10 15.529 27.362 -10.002 1.00 0.00 C ATOM 122 OE1 GLU A 10 14.813 26.470 -9.575 1.00 0.00 O ATOM 123 OE2 GLU A 10 16.691 27.523 -9.667 1.00 0.00 O ATOM 0 H GLU A 10 11.498 28.431 -9.880 1.00 0.00 H new ATOM 0 HA GLU A 10 13.162 29.898 -11.902 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.170 27.117 -10.739 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.651 27.299 -12.414 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.594 28.437 -11.877 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.835 29.329 -10.572 1.00 0.00 H new ATOM 130 N ASN A 11 10.473 29.405 -12.698 1.00 0.00 N ATOM 131 CA ASN A 11 9.416 29.139 -13.708 1.00 0.00 C ATOM 132 C ASN A 11 9.131 30.425 -14.497 1.00 0.00 C ATOM 133 O ASN A 11 8.777 31.433 -13.918 1.00 0.00 O ATOM 134 CB ASN A 11 8.147 28.688 -12.985 1.00 0.00 C ATOM 135 CG ASN A 11 7.373 27.708 -13.867 1.00 0.00 C ATOM 136 OD1 ASN A 11 7.433 27.782 -15.078 1.00 0.00 O ATOM 137 ND2 ASN A 11 6.643 26.783 -13.306 1.00 0.00 N ATOM 0 H ASN A 11 10.272 30.167 -12.050 1.00 0.00 H new ATOM 0 HA ASN A 11 9.744 28.361 -14.397 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.405 28.214 -12.038 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.524 29.551 -12.750 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.123 26.123 -13.884 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.592 26.720 -12.289 1.00 0.00 H new ATOM 144 N PRO A 12 9.295 30.356 -15.797 1.00 0.00 N ATOM 145 CA PRO A 12 9.062 31.510 -16.685 1.00 0.00 C ATOM 146 C PRO A 12 7.561 31.717 -16.911 1.00 0.00 C ATOM 147 O PRO A 12 7.130 32.756 -17.371 1.00 0.00 O ATOM 148 CB PRO A 12 9.766 31.111 -17.985 1.00 0.00 C ATOM 149 CG PRO A 12 9.867 29.567 -17.971 1.00 0.00 C ATOM 150 CD PRO A 12 9.724 29.131 -16.501 1.00 0.00 C ATOM 0 HA PRO A 12 9.436 32.449 -16.277 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.204 31.456 -18.853 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.755 31.564 -18.046 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.084 29.122 -18.585 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.821 29.237 -18.382 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.990 28.332 -16.393 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.667 28.754 -16.104 1.00 0.00 H new ATOM 158 N CYS A 13 6.762 30.737 -16.587 1.00 0.00 N ATOM 159 CA CYS A 13 5.290 30.877 -16.780 1.00 0.00 C ATOM 160 C CYS A 13 4.658 31.430 -15.503 1.00 0.00 C ATOM 161 O CYS A 13 3.565 31.960 -15.523 1.00 0.00 O ATOM 162 CB CYS A 13 4.686 29.506 -17.096 1.00 0.00 C ATOM 163 SG CYS A 13 4.251 29.426 -18.852 1.00 0.00 S ATOM 0 H CYS A 13 7.065 29.845 -16.197 1.00 0.00 H new ATOM 0 HA CYS A 13 5.095 31.561 -17.606 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.398 28.718 -16.851 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.800 29.337 -16.483 1.00 0.00 H new ATOM 168 N CYS A 14 5.331 31.309 -14.391 1.00 0.00 N ATOM 169 CA CYS A 14 4.755 31.827 -13.116 1.00 0.00 C ATOM 170 C CYS A 14 5.415 33.156 -12.750 1.00 0.00 C ATOM 171 O CYS A 14 6.623 33.285 -12.752 1.00 0.00 O ATOM 172 CB CYS A 14 4.994 30.823 -11.982 1.00 0.00 C ATOM 173 SG CYS A 14 5.059 29.136 -12.645 1.00 0.00 S ATOM 0 H CYS A 14 6.251 30.876 -14.310 1.00 0.00 H new ATOM 0 HA CYS A 14 3.683 31.973 -13.253 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.927 31.057 -11.470 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.197 30.901 -11.243 1.00 0.00 H new ATOM 178 N ASP A 15 4.627 34.144 -12.424 1.00 0.00 N ATOM 179 CA ASP A 15 5.202 35.464 -12.044 1.00 0.00 C ATOM 180 C ASP A 15 5.428 35.492 -10.532 1.00 0.00 C ATOM 181 O ASP A 15 4.491 35.502 -9.760 1.00 0.00 O ATOM 182 CB ASP A 15 4.227 36.577 -12.432 1.00 0.00 C ATOM 183 CG ASP A 15 4.930 37.578 -13.351 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.792 37.156 -14.104 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.595 38.749 -13.285 1.00 0.00 O ATOM 0 H ASP A 15 3.608 34.093 -12.405 1.00 0.00 H new ATOM 0 HA ASP A 15 6.149 35.616 -12.563 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.358 36.154 -12.936 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.862 37.083 -11.538 1.00 0.00 H new ATOM 190 N ALA A 16 6.662 35.499 -10.104 1.00 0.00 N ATOM 191 CA ALA A 16 6.944 35.520 -8.641 1.00 0.00 C ATOM 192 C ALA A 16 6.320 36.769 -8.016 1.00 0.00 C ATOM 193 O ALA A 16 5.881 36.755 -6.884 1.00 0.00 O ATOM 194 CB ALA A 16 8.458 35.537 -8.413 1.00 0.00 C ATOM 0 H ALA A 16 7.486 35.491 -10.705 1.00 0.00 H new ATOM 0 HA ALA A 16 6.516 34.631 -8.177 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.665 35.552 -7.343 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.903 34.646 -8.856 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.886 36.425 -8.878 1.00 0.00 H new ATOM 200 N ALA A 17 6.274 37.851 -8.746 1.00 0.00 N ATOM 201 CA ALA A 17 5.676 39.097 -8.191 1.00 0.00 C ATOM 202 C ALA A 17 4.304 38.778 -7.596 1.00 0.00 C ATOM 203 O ALA A 17 3.887 39.366 -6.619 1.00 0.00 O ATOM 204 CB ALA A 17 5.520 40.130 -9.309 1.00 0.00 C ATOM 0 H ALA A 17 6.624 37.925 -9.701 1.00 0.00 H new ATOM 0 HA ALA A 17 6.326 39.500 -7.414 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.082 41.042 -8.903 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.498 40.355 -9.735 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.869 39.730 -10.086 1.00 0.00 H new ATOM 210 N THR A 18 3.600 37.847 -8.179 1.00 0.00 N ATOM 211 CA THR A 18 2.255 37.487 -7.649 1.00 0.00 C ATOM 212 C THR A 18 2.183 35.976 -7.420 1.00 0.00 C ATOM 213 O THR A 18 1.179 35.455 -6.975 1.00 0.00 O ATOM 214 CB THR A 18 1.181 37.901 -8.658 1.00 0.00 C ATOM 215 OG1 THR A 18 1.262 37.062 -9.804 1.00 0.00 O ATOM 216 CG2 THR A 18 1.399 39.357 -9.072 1.00 0.00 C ATOM 0 H THR A 18 3.898 37.320 -9.000 1.00 0.00 H new ATOM 0 HA THR A 18 2.087 38.006 -6.705 1.00 0.00 H new ATOM 0 HB THR A 18 0.196 37.801 -8.202 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.574 37.324 -10.451 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.633 39.650 -9.790 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.336 39.999 -8.193 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.383 39.462 -9.528 1.00 0.00 H new ATOM 224 N CYS A 19 3.234 35.264 -7.727 1.00 0.00 N ATOM 225 CA CYS A 19 3.215 33.790 -7.533 1.00 0.00 C ATOM 226 C CYS A 19 2.168 33.177 -8.467 1.00 0.00 C ATOM 227 O CYS A 19 1.796 32.028 -8.336 1.00 0.00 O ATOM 228 CB CYS A 19 2.870 33.474 -6.074 1.00 0.00 C ATOM 229 SG CYS A 19 3.618 31.896 -5.600 1.00 0.00 S ATOM 0 H CYS A 19 4.104 35.642 -8.104 1.00 0.00 H new ATOM 0 HA CYS A 19 4.194 33.370 -7.764 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.233 34.270 -5.424 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.788 33.428 -5.948 1.00 0.00 H new ATOM 234 N LYS A 20 1.698 33.941 -9.420 1.00 0.00 N ATOM 235 CA LYS A 20 0.678 33.414 -10.378 1.00 0.00 C ATOM 236 C LYS A 20 1.252 33.474 -11.795 1.00 0.00 C ATOM 237 O LYS A 20 2.225 34.154 -12.049 1.00 0.00 O ATOM 238 CB LYS A 20 -0.587 34.276 -10.306 1.00 0.00 C ATOM 239 CG LYS A 20 -1.667 33.556 -9.495 1.00 0.00 C ATOM 240 CD LYS A 20 -2.724 32.990 -10.445 1.00 0.00 C ATOM 241 CE LYS A 20 -3.310 34.121 -11.292 1.00 0.00 C ATOM 242 NZ LYS A 20 -4.747 34.311 -10.946 1.00 0.00 N ATOM 0 H LYS A 20 1.977 34.909 -9.577 1.00 0.00 H new ATOM 0 HA LYS A 20 0.428 32.385 -10.121 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.356 35.237 -9.847 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.953 34.483 -11.311 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.222 32.752 -8.909 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.129 34.247 -8.790 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.280 32.232 -11.090 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.515 32.501 -9.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.758 35.044 -11.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.209 33.886 -12.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.144 35.080 -11.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.269 33.432 -11.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.832 34.554 -9.938 1.00 0.00 H new ATOM 256 N LEU A 21 0.662 32.769 -12.726 1.00 0.00 N ATOM 257 CA LEU A 21 1.193 32.801 -14.118 1.00 0.00 C ATOM 258 C LEU A 21 0.865 34.149 -14.761 1.00 0.00 C ATOM 259 O LEU A 21 -0.244 34.638 -14.682 1.00 0.00 O ATOM 260 CB LEU A 21 0.580 31.666 -14.943 1.00 0.00 C ATOM 261 CG LEU A 21 0.673 30.357 -14.159 1.00 0.00 C ATOM 262 CD1 LEU A 21 -0.730 29.888 -13.777 1.00 0.00 C ATOM 263 CD2 LEU A 21 1.346 29.292 -15.028 1.00 0.00 C ATOM 0 H LEU A 21 -0.157 32.178 -12.583 1.00 0.00 H new ATOM 0 HA LEU A 21 2.275 32.669 -14.090 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.461 31.891 -15.173 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.103 31.570 -15.894 1.00 0.00 H new ATOM 0 HG LEU A 21 1.260 30.517 -13.255 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.662 28.955 -13.218 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.212 30.646 -13.160 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.319 29.728 -14.680 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.414 28.357 -14.471 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.757 29.134 -15.932 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.347 29.625 -15.301 1.00 0.00 H new ATOM 275 N ARG A 22 1.836 34.757 -15.385 1.00 0.00 N ATOM 276 CA ARG A 22 1.607 36.084 -16.024 1.00 0.00 C ATOM 277 C ARG A 22 0.932 35.923 -17.395 1.00 0.00 C ATOM 278 O ARG A 22 -0.039 36.597 -17.680 1.00 0.00 O ATOM 279 CB ARG A 22 2.949 36.795 -16.205 1.00 0.00 C ATOM 280 CG ARG A 22 2.787 38.282 -15.882 1.00 0.00 C ATOM 281 CD ARG A 22 3.113 39.111 -17.125 1.00 0.00 C ATOM 282 NE ARG A 22 3.720 40.407 -16.711 1.00 0.00 N ATOM 283 CZ ARG A 22 5.017 40.522 -16.628 1.00 0.00 C ATOM 284 NH1 ARG A 22 5.632 40.184 -15.528 1.00 0.00 N ATOM 285 NH2 ARG A 22 5.699 40.973 -17.644 1.00 0.00 N ATOM 0 H ARG A 22 2.783 34.390 -15.480 1.00 0.00 H new ATOM 0 HA ARG A 22 0.952 36.671 -15.380 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.699 36.350 -15.552 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.303 36.671 -17.228 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.768 38.485 -15.553 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.448 38.561 -15.062 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.801 38.564 -17.770 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.207 39.290 -17.704 1.00 0.00 H new ATOM 0 HE ARG A 22 3.122 41.204 -16.493 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.099 39.830 -14.734 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.646 40.274 -15.462 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.218 41.236 -18.504 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.713 41.063 -17.578 1.00 0.00 H new ATOM 299 N PRO A 23 1.471 35.054 -18.212 1.00 0.00 N ATOM 300 CA PRO A 23 0.944 34.811 -19.567 1.00 0.00 C ATOM 301 C PRO A 23 -0.317 33.944 -19.520 1.00 0.00 C ATOM 302 O PRO A 23 -0.712 33.459 -18.479 1.00 0.00 O ATOM 303 CB PRO A 23 2.090 34.082 -20.274 1.00 0.00 C ATOM 304 CG PRO A 23 2.965 33.459 -19.161 1.00 0.00 C ATOM 305 CD PRO A 23 2.648 34.230 -17.865 1.00 0.00 C ATOM 0 HA PRO A 23 0.649 35.728 -20.077 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.706 33.312 -20.943 1.00 0.00 H new ATOM 0 HB3 PRO A 23 2.672 34.773 -20.884 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.745 32.398 -19.044 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.023 33.539 -19.410 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.430 33.551 -17.041 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.490 34.849 -17.554 1.00 0.00 H new ATOM 313 N GLY A 24 -0.954 33.753 -20.646 1.00 0.00 N ATOM 314 CA GLY A 24 -2.193 32.924 -20.676 1.00 0.00 C ATOM 315 C GLY A 24 -1.848 31.467 -20.369 1.00 0.00 C ATOM 316 O GLY A 24 -2.102 30.578 -21.158 1.00 0.00 O ATOM 0 H GLY A 24 -0.668 34.136 -21.547 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.910 33.299 -19.946 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.667 32.997 -21.655 1.00 0.00 H new ATOM 320 N ALA A 25 -1.276 31.214 -19.226 1.00 0.00 N ATOM 321 CA ALA A 25 -0.920 29.815 -18.862 1.00 0.00 C ATOM 322 C ALA A 25 -1.945 29.286 -17.861 1.00 0.00 C ATOM 323 O ALA A 25 -2.670 30.040 -17.244 1.00 0.00 O ATOM 324 CB ALA A 25 0.472 29.795 -18.229 1.00 0.00 C ATOM 0 H ALA A 25 -1.039 31.917 -18.526 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.920 29.188 -19.754 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.735 28.772 -17.961 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.201 30.183 -18.941 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.473 30.416 -17.333 1.00 0.00 H new ATOM 330 N GLN A 26 -2.011 27.997 -17.689 1.00 0.00 N ATOM 331 CA GLN A 26 -2.987 27.429 -16.721 1.00 0.00 C ATOM 332 C GLN A 26 -2.288 27.223 -15.379 1.00 0.00 C ATOM 333 O GLN A 26 -2.657 27.796 -14.374 1.00 0.00 O ATOM 334 CB GLN A 26 -3.495 26.082 -17.239 1.00 0.00 C ATOM 335 CG GLN A 26 -4.686 26.304 -18.173 1.00 0.00 C ATOM 336 CD GLN A 26 -5.052 24.983 -18.850 1.00 0.00 C ATOM 337 OE1 GLN A 26 -4.200 24.147 -19.077 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.293 24.756 -19.183 1.00 0.00 N ATOM 0 H GLN A 26 -1.432 27.313 -18.176 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.829 28.111 -16.602 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.697 25.561 -17.769 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.790 25.448 -16.403 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.538 26.685 -17.610 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.439 27.054 -18.924 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.009 25.457 -18.993 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.548 23.877 -19.634 1.00 0.00 H new ATOM 347 N CYS A 27 -1.274 26.409 -15.365 1.00 0.00 N ATOM 348 CA CYS A 27 -0.532 26.155 -14.104 1.00 0.00 C ATOM 349 C CYS A 27 0.944 25.911 -14.450 1.00 0.00 C ATOM 350 O CYS A 27 1.266 25.362 -15.485 1.00 0.00 O ATOM 351 CB CYS A 27 -1.185 24.951 -13.384 1.00 0.00 C ATOM 352 SG CYS A 27 0.045 23.750 -12.825 1.00 0.00 S ATOM 0 H CYS A 27 -0.925 25.905 -16.180 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.576 27.007 -13.426 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.759 25.308 -12.529 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.888 24.463 -14.059 1.00 0.00 H new ATOM 357 N GLY A 28 1.840 26.325 -13.597 1.00 0.00 N ATOM 358 CA GLY A 28 3.288 26.121 -13.880 1.00 0.00 C ATOM 359 C GLY A 28 3.849 25.093 -12.901 1.00 0.00 C ATOM 360 O GLY A 28 4.904 24.528 -13.110 1.00 0.00 O ATOM 0 H GLY A 28 1.632 26.796 -12.716 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.426 25.778 -14.905 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.826 27.064 -13.784 1.00 0.00 H new ATOM 364 N GLU A 29 3.144 24.843 -11.833 1.00 0.00 N ATOM 365 CA GLU A 29 3.626 23.850 -10.835 1.00 0.00 C ATOM 366 C GLU A 29 2.457 22.961 -10.410 1.00 0.00 C ATOM 367 O GLU A 29 1.346 23.422 -10.237 1.00 0.00 O ATOM 368 CB GLU A 29 4.182 24.583 -9.614 1.00 0.00 C ATOM 369 CG GLU A 29 5.164 23.673 -8.872 1.00 0.00 C ATOM 370 CD GLU A 29 4.387 22.686 -8.001 1.00 0.00 C ATOM 371 OE1 GLU A 29 3.435 23.109 -7.364 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.756 21.523 -7.985 1.00 0.00 O ATOM 0 H GLU A 29 2.253 25.285 -11.608 1.00 0.00 H new ATOM 0 HA GLU A 29 4.412 23.237 -11.275 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.684 25.500 -9.925 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.368 24.874 -8.950 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.786 23.133 -9.586 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.834 24.271 -8.254 1.00 0.00 H new ATOM 379 N GLY A 30 2.695 21.690 -10.241 1.00 0.00 N ATOM 380 CA GLY A 30 1.591 20.779 -9.828 1.00 0.00 C ATOM 381 C GLY A 30 1.974 19.335 -10.152 1.00 0.00 C ATOM 382 O GLY A 30 2.807 19.077 -10.999 1.00 0.00 O ATOM 0 H GLY A 30 3.603 21.244 -10.370 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.398 20.885 -8.760 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.670 21.047 -10.346 1.00 0.00 H new ATOM 386 N LEU A 31 1.371 18.392 -9.484 1.00 0.00 N ATOM 387 CA LEU A 31 1.697 16.965 -9.748 1.00 0.00 C ATOM 388 C LEU A 31 1.345 16.617 -11.196 1.00 0.00 C ATOM 389 O LEU A 31 1.747 15.593 -11.713 1.00 0.00 O ATOM 390 CB LEU A 31 0.889 16.079 -8.798 1.00 0.00 C ATOM 391 CG LEU A 31 1.682 15.865 -7.509 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.725 15.488 -6.378 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.694 14.735 -7.719 1.00 0.00 C ATOM 0 H LEU A 31 0.665 18.549 -8.765 1.00 0.00 H new ATOM 0 HA LEU A 31 2.762 16.798 -9.587 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.070 16.546 -8.575 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.675 15.120 -9.270 1.00 0.00 H new ATOM 0 HG LEU A 31 2.208 16.783 -7.247 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.290 15.335 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.002 16.290 -6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.199 14.569 -6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.261 14.580 -6.801 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.166 13.817 -7.979 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.376 15.002 -8.526 1.00 0.00 H new ATOM 405 N CYS A 32 0.599 17.459 -11.856 1.00 0.00 N ATOM 406 CA CYS A 32 0.224 17.172 -13.271 1.00 0.00 C ATOM 407 C CYS A 32 0.255 18.467 -14.084 1.00 0.00 C ATOM 408 O CYS A 32 -0.749 18.896 -14.619 1.00 0.00 O ATOM 409 CB CYS A 32 -1.185 16.578 -13.316 1.00 0.00 C ATOM 410 SG CYS A 32 -1.087 14.775 -13.174 1.00 0.00 S ATOM 0 H CYS A 32 0.233 18.333 -11.478 1.00 0.00 H new ATOM 0 HA CYS A 32 0.933 16.461 -13.694 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.788 16.985 -12.505 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.677 16.854 -14.249 1.00 0.00 H new ATOM 415 N CYS A 33 1.395 19.096 -14.185 1.00 0.00 N ATOM 416 CA CYS A 33 1.475 20.361 -14.969 1.00 0.00 C ATOM 417 C CYS A 33 2.635 20.286 -15.962 1.00 0.00 C ATOM 418 O CYS A 33 3.741 19.922 -15.615 1.00 0.00 O ATOM 419 CB CYS A 33 1.688 21.541 -14.025 1.00 0.00 C ATOM 420 SG CYS A 33 0.614 22.885 -14.549 1.00 0.00 S ATOM 0 H CYS A 33 2.270 18.790 -13.760 1.00 0.00 H new ATOM 0 HA CYS A 33 0.542 20.499 -15.516 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.461 21.252 -12.999 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.730 21.859 -14.044 1.00 0.00 H new ATOM 425 N GLU A 34 2.391 20.625 -17.200 1.00 0.00 N ATOM 426 CA GLU A 34 3.479 20.570 -18.214 1.00 0.00 C ATOM 427 C GLU A 34 3.223 21.614 -19.306 1.00 0.00 C ATOM 428 O GLU A 34 2.154 21.677 -19.879 1.00 0.00 O ATOM 429 CB GLU A 34 3.515 19.175 -18.842 1.00 0.00 C ATOM 430 CG GLU A 34 4.475 19.175 -20.033 1.00 0.00 C ATOM 431 CD GLU A 34 5.915 19.291 -19.527 1.00 0.00 C ATOM 432 OE1 GLU A 34 6.363 20.406 -19.325 1.00 0.00 O ATOM 433 OE2 GLU A 34 6.545 18.260 -19.352 1.00 0.00 O ATOM 0 H GLU A 34 1.485 20.937 -17.551 1.00 0.00 H new ATOM 0 HA GLU A 34 4.434 20.781 -17.732 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.835 18.440 -18.103 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.516 18.885 -19.167 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.354 18.259 -20.611 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.244 20.006 -20.700 1.00 0.00 H new ATOM 440 N GLN A 35 4.201 22.427 -19.603 1.00 0.00 N ATOM 441 CA GLN A 35 4.018 23.460 -20.663 1.00 0.00 C ATOM 442 C GLN A 35 3.037 24.531 -20.184 1.00 0.00 C ATOM 443 O GLN A 35 2.329 25.130 -20.969 1.00 0.00 O ATOM 444 CB GLN A 35 3.471 22.798 -21.930 1.00 0.00 C ATOM 445 CG GLN A 35 4.036 23.508 -23.161 1.00 0.00 C ATOM 446 CD GLN A 35 5.145 22.654 -23.779 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.311 22.871 -23.518 1.00 0.00 O ATOM 448 NE2 GLN A 35 4.827 21.687 -24.595 1.00 0.00 N ATOM 0 H GLN A 35 5.119 22.420 -19.157 1.00 0.00 H new ATOM 0 HA GLN A 35 4.979 23.926 -20.878 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.744 21.743 -21.949 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.382 22.846 -21.937 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.244 23.679 -23.891 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.428 24.486 -22.882 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.847 21.506 -24.814 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.558 21.112 -25.014 1.00 0.00 H new ATOM 457 N CYS A 36 2.990 24.781 -18.906 1.00 0.00 N ATOM 458 CA CYS A 36 2.055 25.818 -18.385 1.00 0.00 C ATOM 459 C CYS A 36 0.608 25.363 -18.602 1.00 0.00 C ATOM 460 O CYS A 36 -0.326 26.115 -18.403 1.00 0.00 O ATOM 461 CB CYS A 36 2.294 27.133 -19.128 1.00 0.00 C ATOM 462 SG CYS A 36 4.074 27.450 -19.234 1.00 0.00 S ATOM 0 H CYS A 36 3.558 24.313 -18.199 1.00 0.00 H new ATOM 0 HA CYS A 36 2.230 25.963 -17.319 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.862 27.082 -20.128 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.798 27.953 -18.608 1.00 0.00 H new ATOM 467 N LYS A 37 0.418 24.138 -19.005 1.00 0.00 N ATOM 468 CA LYS A 37 -0.962 23.627 -19.232 1.00 0.00 C ATOM 469 C LYS A 37 -1.201 22.409 -18.339 1.00 0.00 C ATOM 470 O LYS A 37 -0.279 21.847 -17.781 1.00 0.00 O ATOM 471 CB LYS A 37 -1.124 23.222 -20.698 1.00 0.00 C ATOM 472 CG LYS A 37 -0.691 24.376 -21.603 1.00 0.00 C ATOM 473 CD LYS A 37 -1.383 24.242 -22.961 1.00 0.00 C ATOM 474 CE LYS A 37 -0.730 25.192 -23.966 1.00 0.00 C ATOM 475 NZ LYS A 37 -1.739 25.609 -24.982 1.00 0.00 N ATOM 0 H LYS A 37 1.163 23.466 -19.188 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.684 24.407 -18.991 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.524 22.337 -20.909 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.162 22.959 -20.900 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.949 25.330 -21.143 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.391 24.366 -21.731 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.311 23.214 -23.317 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.444 24.472 -22.864 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.333 26.067 -23.451 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.112 24.700 -24.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.296 26.255 -25.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.097 24.769 -25.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.528 26.094 -24.509 1.00 0.00 H new ATOM 489 N PHE A 38 -2.430 21.993 -18.199 1.00 0.00 N ATOM 490 CA PHE A 38 -2.717 20.808 -17.341 1.00 0.00 C ATOM 491 C PHE A 38 -2.134 19.554 -17.996 1.00 0.00 C ATOM 492 O PHE A 38 -1.953 19.494 -19.196 1.00 0.00 O ATOM 493 CB PHE A 38 -4.230 20.640 -17.187 1.00 0.00 C ATOM 494 CG PHE A 38 -4.816 21.896 -16.589 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.177 22.523 -15.512 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.999 22.432 -17.110 1.00 0.00 C ATOM 497 CE1 PHE A 38 -4.721 23.687 -14.958 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.543 23.595 -16.555 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.905 24.223 -15.479 1.00 0.00 C ATOM 0 H PHE A 38 -3.245 22.420 -18.639 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.266 20.954 -16.360 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.685 20.439 -18.157 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.449 19.784 -16.549 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.265 22.108 -15.109 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.492 21.948 -17.940 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.228 24.172 -14.129 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.456 24.009 -16.957 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.326 25.121 -15.051 1.00 0.00 H new ATOM 509 N SER A 39 -1.837 18.550 -17.215 1.00 0.00 N ATOM 510 CA SER A 39 -1.262 17.302 -17.792 1.00 0.00 C ATOM 511 C SER A 39 -2.318 16.610 -18.667 1.00 0.00 C ATOM 512 O SER A 39 -2.780 17.168 -19.642 1.00 0.00 O ATOM 513 CB SER A 39 -0.821 16.378 -16.655 1.00 0.00 C ATOM 514 OG SER A 39 -1.968 15.795 -16.052 1.00 0.00 O ATOM 0 H SER A 39 -1.968 18.541 -16.203 1.00 0.00 H new ATOM 0 HA SER A 39 -0.397 17.541 -18.410 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.162 15.599 -17.039 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.252 16.940 -15.914 1.00 0.00 H new ATOM 0 HG SER A 39 -2.684 16.462 -15.997 1.00 0.00 H new ATOM 520 N ARG A 40 -2.708 15.404 -18.338 1.00 0.00 N ATOM 521 CA ARG A 40 -3.728 14.705 -19.167 1.00 0.00 C ATOM 522 C ARG A 40 -4.712 13.970 -18.255 1.00 0.00 C ATOM 523 O ARG A 40 -4.422 13.692 -17.107 1.00 0.00 O ATOM 524 CB ARG A 40 -3.036 13.694 -20.083 1.00 0.00 C ATOM 525 CG ARG A 40 -3.122 14.173 -21.535 1.00 0.00 C ATOM 526 CD ARG A 40 -2.963 12.978 -22.478 1.00 0.00 C ATOM 527 NE ARG A 40 -4.303 12.550 -22.971 1.00 0.00 N ATOM 528 CZ ARG A 40 -4.445 12.130 -24.199 1.00 0.00 C ATOM 529 NH1 ARG A 40 -4.186 10.886 -24.497 1.00 0.00 N ATOM 530 NH2 ARG A 40 -4.845 12.954 -25.128 1.00 0.00 N ATOM 0 H ARG A 40 -2.364 14.878 -17.535 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.266 15.436 -19.770 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.993 13.577 -19.789 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.507 12.716 -19.984 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.079 14.664 -21.711 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.345 14.911 -21.732 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.324 13.248 -23.319 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.475 12.154 -21.958 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.110 12.585 -22.348 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.873 10.242 -23.771 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.297 10.558 -25.456 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.047 13.926 -24.895 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.956 12.626 -26.087 1.00 0.00 H new ATOM 544 N ALA A 41 -5.872 13.648 -18.755 1.00 0.00 N ATOM 545 CA ALA A 41 -6.871 12.926 -17.920 1.00 0.00 C ATOM 546 C ALA A 41 -6.401 11.487 -17.701 1.00 0.00 C ATOM 547 O ALA A 41 -6.123 10.766 -18.639 1.00 0.00 O ATOM 548 CB ALA A 41 -8.222 12.919 -18.636 1.00 0.00 C ATOM 0 H ALA A 41 -6.172 13.854 -19.708 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.974 13.426 -16.957 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.954 12.391 -18.026 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.555 13.945 -18.795 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.121 12.417 -19.598 1.00 0.00 H new ATOM 554 N GLY A 42 -6.305 11.063 -16.471 1.00 0.00 N ATOM 555 CA GLY A 42 -5.848 9.671 -16.197 1.00 0.00 C ATOM 556 C GLY A 42 -4.332 9.669 -15.991 1.00 0.00 C ATOM 557 O GLY A 42 -3.656 8.704 -16.291 1.00 0.00 O ATOM 0 H GLY A 42 -6.523 11.619 -15.644 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.348 9.280 -15.311 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.115 9.018 -17.028 1.00 0.00 H new ATOM 561 N LYS A 43 -3.795 10.741 -15.481 1.00 0.00 N ATOM 562 CA LYS A 43 -2.324 10.804 -15.253 1.00 0.00 C ATOM 563 C LYS A 43 -2.029 10.480 -13.785 1.00 0.00 C ATOM 564 O LYS A 43 -2.527 11.126 -12.885 1.00 0.00 O ATOM 565 CB LYS A 43 -1.820 12.213 -15.591 1.00 0.00 C ATOM 566 CG LYS A 43 -0.444 12.446 -14.961 1.00 0.00 C ATOM 567 CD LYS A 43 0.585 11.527 -15.618 1.00 0.00 C ATOM 568 CE LYS A 43 1.937 12.242 -15.682 1.00 0.00 C ATOM 569 NZ LYS A 43 2.887 11.435 -16.498 1.00 0.00 N ATOM 0 H LYS A 43 -4.312 11.578 -15.211 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.816 10.080 -15.890 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.759 12.336 -16.672 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.527 12.958 -15.225 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.148 13.488 -15.086 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.487 12.253 -13.889 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.677 10.601 -15.050 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.257 11.254 -16.621 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.816 13.233 -16.119 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.334 12.384 -14.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.806 11.920 -16.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.010 10.499 -16.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.509 11.322 -17.460 1.00 0.00 H new ATOM 583 N ILE A 44 -1.222 9.486 -13.537 1.00 0.00 N ATOM 584 CA ILE A 44 -0.899 9.128 -12.127 1.00 0.00 C ATOM 585 C ILE A 44 -0.239 10.326 -11.442 1.00 0.00 C ATOM 586 O ILE A 44 0.648 10.954 -11.985 1.00 0.00 O ATOM 587 CB ILE A 44 0.061 7.936 -12.111 1.00 0.00 C ATOM 588 CG1 ILE A 44 -0.706 6.658 -12.459 1.00 0.00 C ATOM 589 CG2 ILE A 44 0.682 7.789 -10.719 1.00 0.00 C ATOM 590 CD1 ILE A 44 -1.626 6.281 -11.295 1.00 0.00 C ATOM 0 H ILE A 44 -0.773 8.907 -14.247 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.814 8.862 -11.597 1.00 0.00 H new ATOM 0 HB ILE A 44 0.850 8.102 -12.844 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -1.292 6.809 -13.366 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.008 5.846 -12.662 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.364 6.939 -10.713 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.231 8.697 -10.468 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.106 7.626 -9.984 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.172 5.371 -11.543 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.029 6.113 -10.399 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.333 7.090 -11.113 1.00 0.00 H new ATOM 602 N CYS A 45 -0.669 10.648 -10.254 1.00 0.00 N ATOM 603 CA CYS A 45 -0.068 11.808 -9.534 1.00 0.00 C ATOM 604 C CYS A 45 0.483 11.349 -8.181 1.00 0.00 C ATOM 605 O CYS A 45 1.497 11.835 -7.720 1.00 0.00 O ATOM 606 CB CYS A 45 -1.132 12.891 -9.312 1.00 0.00 C ATOM 607 SG CYS A 45 -2.763 12.127 -9.108 1.00 0.00 S ATOM 0 H CYS A 45 -1.409 10.160 -9.750 1.00 0.00 H new ATOM 0 HA CYS A 45 0.744 12.217 -10.135 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.884 13.480 -8.429 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.146 13.577 -10.159 1.00 0.00 H new ATOM 612 N ARG A 46 -0.171 10.421 -7.536 1.00 0.00 N ATOM 613 CA ARG A 46 0.328 9.947 -6.215 1.00 0.00 C ATOM 614 C ARG A 46 0.048 8.448 -6.066 1.00 0.00 C ATOM 615 O ARG A 46 -1.041 7.981 -6.328 1.00 0.00 O ATOM 616 CB ARG A 46 -0.384 10.713 -5.098 1.00 0.00 C ATOM 617 CG ARG A 46 0.190 10.294 -3.744 1.00 0.00 C ATOM 618 CD ARG A 46 -0.914 10.329 -2.686 1.00 0.00 C ATOM 619 NE ARG A 46 -0.320 10.643 -1.355 1.00 0.00 N ATOM 620 CZ ARG A 46 0.217 11.814 -1.141 1.00 0.00 C ATOM 621 NH1 ARG A 46 -0.273 12.873 -1.724 1.00 0.00 N ATOM 622 NH2 ARG A 46 1.241 11.925 -0.340 1.00 0.00 N ATOM 0 H ARG A 46 -1.026 9.973 -7.866 1.00 0.00 H new ATOM 0 HA ARG A 46 1.402 10.121 -6.150 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.258 11.786 -5.242 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.455 10.510 -5.129 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.612 9.291 -3.811 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.002 10.963 -3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.660 11.079 -2.949 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.427 9.368 -2.649 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.333 9.944 -0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.076 12.787 -2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.147 13.787 -1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.622 11.097 0.119 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.661 12.839 -0.173 1.00 0.00 H new ATOM 636 N ILE A 47 1.023 7.692 -5.641 1.00 0.00 N ATOM 637 CA ILE A 47 0.809 6.228 -5.469 1.00 0.00 C ATOM 638 C ILE A 47 0.879 5.888 -3.968 1.00 0.00 C ATOM 639 O ILE A 47 1.911 6.058 -3.351 1.00 0.00 O ATOM 640 CB ILE A 47 1.890 5.465 -6.271 1.00 0.00 C ATOM 641 CG1 ILE A 47 1.207 4.454 -7.194 1.00 0.00 C ATOM 642 CG2 ILE A 47 2.858 4.719 -5.342 1.00 0.00 C ATOM 643 CD1 ILE A 47 2.202 3.973 -8.251 1.00 0.00 C ATOM 0 H ILE A 47 1.958 8.025 -5.406 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.170 5.931 -5.845 1.00 0.00 H new ATOM 0 HB ILE A 47 2.462 6.191 -6.849 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.839 3.608 -6.614 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.342 4.911 -7.675 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.604 4.194 -5.939 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.356 5.433 -4.686 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.303 3.999 -4.740 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.715 3.253 -8.908 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.549 4.823 -8.838 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.053 3.499 -7.761 1.00 0.00 H new ATOM 655 N PRO A 48 -0.220 5.426 -3.422 1.00 0.00 N ATOM 656 CA PRO A 48 -0.303 5.067 -1.997 1.00 0.00 C ATOM 657 C PRO A 48 0.248 3.657 -1.782 1.00 0.00 C ATOM 658 O PRO A 48 1.220 3.452 -1.084 1.00 0.00 O ATOM 659 CB PRO A 48 -1.805 5.103 -1.709 1.00 0.00 C ATOM 660 CG PRO A 48 -2.517 4.906 -3.069 1.00 0.00 C ATOM 661 CD PRO A 48 -1.478 5.218 -4.165 1.00 0.00 C ATOM 0 HA PRO A 48 0.270 5.731 -1.349 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.085 4.317 -1.007 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -2.091 6.052 -1.255 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.888 3.886 -3.167 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.379 5.568 -3.154 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.390 4.396 -4.876 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -1.755 6.104 -4.736 1.00 0.00 H new ATOM 669 N ARG A 49 -0.377 2.686 -2.387 1.00 0.00 N ATOM 670 CA ARG A 49 0.087 1.279 -2.240 1.00 0.00 C ATOM 671 C ARG A 49 -0.714 0.398 -3.197 1.00 0.00 C ATOM 672 O ARG A 49 -1.907 0.561 -3.350 1.00 0.00 O ATOM 673 CB ARG A 49 -0.137 0.812 -0.801 1.00 0.00 C ATOM 674 CG ARG A 49 0.991 -0.137 -0.391 1.00 0.00 C ATOM 675 CD ARG A 49 2.339 0.564 -0.568 1.00 0.00 C ATOM 676 NE ARG A 49 3.086 0.537 0.721 1.00 0.00 N ATOM 677 CZ ARG A 49 3.916 -0.437 0.973 1.00 0.00 C ATOM 678 NH1 ARG A 49 4.904 -0.678 0.155 1.00 0.00 N ATOM 679 NH2 ARG A 49 3.759 -1.169 2.041 1.00 0.00 N ATOM 0 H ARG A 49 -1.196 2.808 -2.982 1.00 0.00 H new ATOM 0 HA ARG A 49 1.150 1.211 -2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -0.167 1.670 -0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.100 0.308 -0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 49 0.863 -0.444 0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.958 -1.042 -0.998 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.919 0.069 -1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.186 1.594 -0.890 1.00 0.00 H new ATOM 0 HE ARG A 49 2.948 1.280 1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.026 -0.105 -0.680 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.554 -1.439 0.351 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.987 -0.980 2.680 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.409 -1.931 2.237 1.00 0.00 H new ATOM 693 N LEU A 50 -0.070 -0.528 -3.850 1.00 0.00 N ATOM 694 CA LEU A 50 -0.803 -1.406 -4.803 1.00 0.00 C ATOM 695 C LEU A 50 -1.949 -2.095 -4.084 1.00 0.00 C ATOM 696 O LEU A 50 -2.924 -2.496 -4.687 1.00 0.00 O ATOM 697 CB LEU A 50 0.148 -2.440 -5.380 1.00 0.00 C ATOM 698 CG LEU A 50 1.238 -1.745 -6.200 1.00 0.00 C ATOM 699 CD1 LEU A 50 0.715 -0.447 -6.837 1.00 0.00 C ATOM 700 CD2 LEU A 50 2.427 -1.420 -5.294 1.00 0.00 C ATOM 0 H LEU A 50 0.929 -0.715 -3.765 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.206 -0.802 -5.616 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.600 -3.020 -4.575 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.401 -3.141 -6.009 1.00 0.00 H new ATOM 0 HG LEU A 50 1.546 -2.420 -6.999 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.513 0.023 -7.413 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.122 -0.677 -7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.383 0.234 -6.054 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.204 -0.925 -5.877 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.102 -0.761 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.824 -2.342 -4.870 1.00 0.00 H new ATOM 712 N ASP A 51 -1.870 -2.189 -2.789 1.00 0.00 N ATOM 713 CA ASP A 51 -2.991 -2.796 -2.036 1.00 0.00 C ATOM 714 C ASP A 51 -4.095 -1.740 -1.928 1.00 0.00 C ATOM 715 O ASP A 51 -5.094 -1.931 -1.264 1.00 0.00 O ATOM 716 CB ASP A 51 -2.520 -3.199 -0.636 1.00 0.00 C ATOM 717 CG ASP A 51 -3.706 -3.737 0.167 1.00 0.00 C ATOM 718 OD1 ASP A 51 -4.270 -4.738 -0.245 1.00 0.00 O ATOM 719 OD2 ASP A 51 -4.031 -3.139 1.180 1.00 0.00 O ATOM 0 H ASP A 51 -1.081 -1.873 -2.224 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.358 -3.688 -2.544 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.741 -3.958 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.082 -2.340 -0.127 1.00 0.00 H new ATOM 724 N MET A 52 -3.913 -0.617 -2.587 1.00 0.00 N ATOM 725 CA MET A 52 -4.937 0.463 -2.534 1.00 0.00 C ATOM 726 C MET A 52 -5.013 1.132 -3.910 1.00 0.00 C ATOM 727 O MET A 52 -4.199 0.858 -4.769 1.00 0.00 O ATOM 728 CB MET A 52 -4.522 1.489 -1.475 1.00 0.00 C ATOM 729 CG MET A 52 -5.285 1.219 -0.176 1.00 0.00 C ATOM 730 SD MET A 52 -6.209 2.698 0.307 1.00 0.00 S ATOM 731 CE MET A 52 -7.365 1.882 1.436 1.00 0.00 C ATOM 0 H MET A 52 -3.095 -0.408 -3.159 1.00 0.00 H new ATOM 0 HA MET A 52 -5.913 0.054 -2.274 1.00 0.00 H new ATOM 0 HB2 MET A 52 -3.448 1.430 -1.297 1.00 0.00 H new ATOM 0 HB3 MET A 52 -4.732 2.498 -1.829 1.00 0.00 H new ATOM 0 HG2 MET A 52 -5.968 0.380 -0.311 1.00 0.00 H new ATOM 0 HG3 MET A 52 -4.589 0.939 0.615 1.00 0.00 H new ATOM 0 HE1 MET A 52 -8.044 2.622 1.859 1.00 0.00 H new ATOM 0 HE2 MET A 52 -7.939 1.133 0.890 1.00 0.00 H new ATOM 0 HE3 MET A 52 -6.809 1.399 2.239 1.00 0.00 H new ATOM 741 N PRO A 53 -5.987 1.987 -4.086 1.00 0.00 N ATOM 742 CA PRO A 53 -6.182 2.702 -5.357 1.00 0.00 C ATOM 743 C PRO A 53 -5.147 3.822 -5.505 1.00 0.00 C ATOM 744 O PRO A 53 -4.877 4.561 -4.580 1.00 0.00 O ATOM 745 CB PRO A 53 -7.598 3.271 -5.240 1.00 0.00 C ATOM 746 CG PRO A 53 -7.908 3.341 -3.728 1.00 0.00 C ATOM 747 CD PRO A 53 -6.977 2.323 -3.042 1.00 0.00 C ATOM 0 HA PRO A 53 -6.061 2.063 -6.231 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -7.660 4.259 -5.697 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -8.317 2.635 -5.756 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -7.735 4.346 -3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -8.954 3.102 -3.535 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -6.499 2.750 -2.160 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -7.524 1.440 -2.712 1.00 0.00 H new ATOM 755 N ASP A 54 -4.568 3.946 -6.665 1.00 0.00 N ATOM 756 CA ASP A 54 -3.549 5.012 -6.888 1.00 0.00 C ATOM 757 C ASP A 54 -4.253 6.363 -7.039 1.00 0.00 C ATOM 758 O ASP A 54 -5.405 6.516 -6.685 1.00 0.00 O ATOM 759 CB ASP A 54 -2.765 4.703 -8.167 1.00 0.00 C ATOM 760 CG ASP A 54 -2.215 3.277 -8.100 1.00 0.00 C ATOM 761 OD1 ASP A 54 -2.716 2.505 -7.299 1.00 0.00 O ATOM 762 OD2 ASP A 54 -1.302 2.980 -8.854 1.00 0.00 O ATOM 0 H ASP A 54 -4.756 3.353 -7.473 1.00 0.00 H new ATOM 0 HA ASP A 54 -2.866 5.049 -6.039 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -3.412 4.814 -9.038 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -1.947 5.414 -8.285 1.00 0.00 H new ATOM 767 N ASP A 55 -3.572 7.344 -7.567 1.00 0.00 N ATOM 768 CA ASP A 55 -4.205 8.681 -7.748 1.00 0.00 C ATOM 769 C ASP A 55 -3.935 9.178 -9.171 1.00 0.00 C ATOM 770 O ASP A 55 -2.806 9.414 -9.553 1.00 0.00 O ATOM 771 CB ASP A 55 -3.612 9.667 -6.738 1.00 0.00 C ATOM 772 CG ASP A 55 -4.594 9.865 -5.582 1.00 0.00 C ATOM 773 OD1 ASP A 55 -5.740 10.183 -5.852 1.00 0.00 O ATOM 774 OD2 ASP A 55 -4.184 9.695 -4.445 1.00 0.00 O ATOM 0 H ASP A 55 -2.604 7.277 -7.881 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.280 8.603 -7.587 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.661 9.290 -6.361 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.407 10.622 -7.223 1.00 0.00 H new ATOM 779 N ARG A 56 -4.963 9.334 -9.961 1.00 0.00 N ATOM 780 CA ARG A 56 -4.765 9.809 -11.361 1.00 0.00 C ATOM 781 C ARG A 56 -5.282 11.245 -11.495 1.00 0.00 C ATOM 782 O ARG A 56 -6.164 11.667 -10.775 1.00 0.00 O ATOM 783 CB ARG A 56 -5.542 8.903 -12.321 1.00 0.00 C ATOM 784 CG ARG A 56 -4.759 7.609 -12.556 1.00 0.00 C ATOM 785 CD ARG A 56 -5.047 7.082 -13.965 1.00 0.00 C ATOM 786 NE ARG A 56 -6.488 7.281 -14.293 1.00 0.00 N ATOM 787 CZ ARG A 56 -7.128 6.385 -14.994 1.00 0.00 C ATOM 788 NH1 ARG A 56 -6.639 5.977 -16.133 1.00 0.00 N ATOM 789 NH2 ARG A 56 -8.256 5.896 -14.556 1.00 0.00 N ATOM 0 H ARG A 56 -5.932 9.153 -9.697 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.703 9.779 -11.605 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.524 8.675 -11.907 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.707 9.417 -13.268 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.691 7.792 -12.437 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -5.040 6.862 -11.813 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.424 7.602 -14.692 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.793 6.024 -14.027 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.974 8.118 -13.969 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.757 6.358 -16.475 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.139 5.277 -16.681 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.638 6.214 -13.665 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.756 5.196 -15.104 1.00 0.00 H new ATOM 803 N CYS A 57 -4.741 11.996 -12.416 1.00 0.00 N ATOM 804 CA CYS A 57 -5.205 13.402 -12.601 1.00 0.00 C ATOM 805 C CYS A 57 -6.399 13.422 -13.557 1.00 0.00 C ATOM 806 O CYS A 57 -6.474 12.643 -14.487 1.00 0.00 O ATOM 807 CB CYS A 57 -4.071 14.246 -13.188 1.00 0.00 C ATOM 808 SG CYS A 57 -2.678 14.277 -12.032 1.00 0.00 S ATOM 0 H CYS A 57 -3.998 11.697 -13.048 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.501 13.814 -11.636 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.754 13.832 -14.145 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.421 15.260 -13.380 1.00 0.00 H new ATOM 813 N THR A 58 -7.333 14.308 -13.336 1.00 0.00 N ATOM 814 CA THR A 58 -8.521 14.379 -14.235 1.00 0.00 C ATOM 815 C THR A 58 -8.128 15.036 -15.559 1.00 0.00 C ATOM 816 O THR A 58 -8.935 15.175 -16.456 1.00 0.00 O ATOM 817 CB THR A 58 -9.622 15.209 -13.566 1.00 0.00 C ATOM 818 OG1 THR A 58 -9.183 16.555 -13.437 1.00 0.00 O ATOM 819 CG2 THR A 58 -9.932 14.633 -12.184 1.00 0.00 C ATOM 0 H THR A 58 -7.325 14.985 -12.573 1.00 0.00 H new ATOM 0 HA THR A 58 -8.887 13.370 -14.425 1.00 0.00 H new ATOM 0 HB THR A 58 -10.524 15.178 -14.177 1.00 0.00 H new ATOM 0 HG1 THR A 58 -9.957 17.140 -13.303 1.00 0.00 H new ATOM 0 HG21 THR A 58 -10.715 15.225 -11.710 1.00 0.00 H new ATOM 0 HG22 THR A 58 -10.269 13.601 -12.287 1.00 0.00 H new ATOM 0 HG23 THR A 58 -9.033 14.661 -11.568 1.00 0.00 H new ATOM 827 N GLY A 59 -6.895 15.446 -15.689 1.00 0.00 N ATOM 828 CA GLY A 59 -6.459 16.096 -16.957 1.00 0.00 C ATOM 829 C GLY A 59 -6.693 17.605 -16.859 1.00 0.00 C ATOM 830 O GLY A 59 -6.017 18.392 -17.493 1.00 0.00 O ATOM 0 H GLY A 59 -6.173 15.359 -14.974 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -5.404 15.891 -17.140 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.014 15.684 -17.800 1.00 0.00 H new ATOM 834 N GLN A 60 -7.646 18.017 -16.068 1.00 0.00 N ATOM 835 CA GLN A 60 -7.923 19.474 -15.928 1.00 0.00 C ATOM 836 C GLN A 60 -7.382 19.965 -14.583 1.00 0.00 C ATOM 837 O GLN A 60 -7.157 21.141 -14.386 1.00 0.00 O ATOM 838 CB GLN A 60 -9.432 19.715 -15.989 1.00 0.00 C ATOM 839 CG GLN A 60 -9.875 19.792 -17.451 1.00 0.00 C ATOM 840 CD GLN A 60 -9.491 21.156 -18.030 1.00 0.00 C ATOM 841 OE1 GLN A 60 -9.093 22.047 -17.306 1.00 0.00 O ATOM 842 NE2 GLN A 60 -9.592 21.356 -19.315 1.00 0.00 N ATOM 0 H GLN A 60 -8.245 17.406 -15.512 1.00 0.00 H new ATOM 0 HA GLN A 60 -7.437 20.017 -16.738 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -9.961 18.910 -15.479 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.685 20.640 -15.472 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -9.405 18.995 -18.027 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -10.953 19.644 -17.524 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.926 20.608 -19.923 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.337 22.260 -19.712 1.00 0.00 H new ATOM 851 N SER A 61 -7.168 19.070 -13.657 1.00 0.00 N ATOM 852 CA SER A 61 -6.639 19.487 -12.329 1.00 0.00 C ATOM 853 C SER A 61 -5.113 19.383 -12.335 1.00 0.00 C ATOM 854 O SER A 61 -4.556 18.303 -12.344 1.00 0.00 O ATOM 855 CB SER A 61 -7.208 18.574 -11.242 1.00 0.00 C ATOM 856 OG SER A 61 -8.594 18.368 -11.480 1.00 0.00 O ATOM 0 H SER A 61 -7.337 18.070 -13.763 1.00 0.00 H new ATOM 0 HA SER A 61 -6.934 20.517 -12.127 1.00 0.00 H new ATOM 0 HB2 SER A 61 -6.682 17.619 -11.240 1.00 0.00 H new ATOM 0 HB3 SER A 61 -7.059 19.022 -10.260 1.00 0.00 H new ATOM 0 HG SER A 61 -8.713 17.599 -12.076 1.00 0.00 H new ATOM 862 N ALA A 62 -4.431 20.496 -12.332 1.00 0.00 N ATOM 863 CA ALA A 62 -2.942 20.454 -12.340 1.00 0.00 C ATOM 864 C ALA A 62 -2.449 19.664 -11.128 1.00 0.00 C ATOM 865 O ALA A 62 -1.695 18.718 -11.255 1.00 0.00 O ATOM 866 CB ALA A 62 -2.388 21.878 -12.277 1.00 0.00 C ATOM 0 H ALA A 62 -4.840 21.430 -12.324 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.599 19.972 -13.255 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.299 21.845 -12.283 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.739 22.443 -13.140 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.731 22.362 -11.363 1.00 0.00 H new ATOM 872 N ASP A 63 -2.869 20.041 -9.952 1.00 0.00 N ATOM 873 CA ASP A 63 -2.424 19.308 -8.735 1.00 0.00 C ATOM 874 C ASP A 63 -3.243 18.024 -8.591 1.00 0.00 C ATOM 875 O ASP A 63 -4.174 17.785 -9.334 1.00 0.00 O ATOM 876 CB ASP A 63 -2.633 20.189 -7.502 1.00 0.00 C ATOM 877 CG ASP A 63 -2.107 21.597 -7.787 1.00 0.00 C ATOM 878 OD1 ASP A 63 -0.901 21.748 -7.890 1.00 0.00 O ATOM 879 OD2 ASP A 63 -2.919 22.501 -7.895 1.00 0.00 O ATOM 0 H ASP A 63 -3.500 20.824 -9.782 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.367 19.059 -8.825 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.692 20.230 -7.246 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.114 19.762 -6.644 1.00 0.00 H new ATOM 884 N CYS A 64 -2.902 17.196 -7.645 1.00 0.00 N ATOM 885 CA CYS A 64 -3.656 15.926 -7.459 1.00 0.00 C ATOM 886 C CYS A 64 -4.302 15.913 -6.077 1.00 0.00 C ATOM 887 O CYS A 64 -3.620 15.919 -5.071 1.00 0.00 O ATOM 888 CB CYS A 64 -2.696 14.743 -7.595 1.00 0.00 C ATOM 889 SG CYS A 64 -3.636 13.198 -7.636 1.00 0.00 S ATOM 0 H CYS A 64 -2.133 17.344 -6.992 1.00 0.00 H new ATOM 0 HA CYS A 64 -4.435 15.848 -8.217 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.105 14.845 -8.505 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.996 14.732 -6.760 1.00 0.00 H new ATOM 894 N PRO A 65 -5.610 15.895 -6.072 1.00 0.00 N ATOM 895 CA PRO A 65 -6.391 15.880 -4.833 1.00 0.00 C ATOM 896 C PRO A 65 -6.391 14.479 -4.216 1.00 0.00 C ATOM 897 O PRO A 65 -5.716 13.583 -4.685 1.00 0.00 O ATOM 898 CB PRO A 65 -7.791 16.279 -5.295 1.00 0.00 C ATOM 899 CG PRO A 65 -7.875 15.966 -6.802 1.00 0.00 C ATOM 900 CD PRO A 65 -6.430 15.885 -7.306 1.00 0.00 C ATOM 0 HA PRO A 65 -5.996 16.544 -4.064 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -8.551 15.726 -4.743 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -7.971 17.338 -5.111 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -8.400 15.027 -6.975 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -8.428 16.743 -7.330 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -6.262 14.979 -7.888 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -6.186 16.728 -7.952 1.00 0.00 H new ATOM 908 N ARG A 66 -7.143 14.281 -3.166 1.00 0.00 N ATOM 909 CA ARG A 66 -7.182 12.938 -2.521 1.00 0.00 C ATOM 910 C ARG A 66 -8.276 12.090 -3.174 1.00 0.00 C ATOM 911 O ARG A 66 -8.063 11.467 -4.196 1.00 0.00 O ATOM 912 CB ARG A 66 -7.470 13.099 -1.026 1.00 0.00 C ATOM 913 CG ARG A 66 -7.723 11.725 -0.402 1.00 0.00 C ATOM 914 CD ARG A 66 -6.820 11.545 0.820 1.00 0.00 C ATOM 915 NE ARG A 66 -6.587 10.092 1.055 1.00 0.00 N ATOM 916 CZ ARG A 66 -5.833 9.704 2.045 1.00 0.00 C ATOM 917 NH1 ARG A 66 -4.562 10.000 2.051 1.00 0.00 N ATOM 918 NH2 ARG A 66 -6.347 9.018 3.029 1.00 0.00 N ATOM 0 H ARG A 66 -7.731 14.991 -2.728 1.00 0.00 H new ATOM 0 HA ARG A 66 -6.220 12.442 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -6.627 13.584 -0.533 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.338 13.742 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -8.769 11.633 -0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -7.525 10.940 -1.132 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -5.870 12.056 0.662 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.283 11.997 1.697 1.00 0.00 H new ATOM 0 HE ARG A 66 -7.018 9.401 0.441 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -4.159 10.535 1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -3.971 9.697 2.825 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -7.340 8.785 3.024 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -5.756 8.715 3.803 1.00 0.00 H new ATOM 932 N TYR A 67 -9.445 12.059 -2.597 1.00 0.00 N ATOM 933 CA TYR A 67 -10.546 11.249 -3.192 1.00 0.00 C ATOM 934 C TYR A 67 -11.897 11.867 -2.822 1.00 0.00 C ATOM 935 O TYR A 67 -12.803 11.186 -2.385 1.00 0.00 O ATOM 936 CB TYR A 67 -10.475 9.817 -2.658 1.00 0.00 C ATOM 937 CG TYR A 67 -11.336 8.919 -3.514 1.00 0.00 C ATOM 938 CD1 TYR A 67 -10.899 8.540 -4.790 1.00 0.00 C ATOM 939 CD2 TYR A 67 -12.570 8.466 -3.034 1.00 0.00 C ATOM 940 CE1 TYR A 67 -11.699 7.709 -5.586 1.00 0.00 C ATOM 941 CE2 TYR A 67 -13.369 7.635 -3.829 1.00 0.00 C ATOM 942 CZ TYR A 67 -12.933 7.257 -5.105 1.00 0.00 C ATOM 943 OH TYR A 67 -13.721 6.439 -5.890 1.00 0.00 O ATOM 0 H TYR A 67 -9.686 12.558 -1.741 1.00 0.00 H new ATOM 0 HA TYR A 67 -10.439 11.237 -4.277 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -9.443 9.465 -2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -10.815 9.786 -1.623 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -9.946 8.888 -5.160 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -12.906 8.757 -2.050 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -11.363 7.418 -6.570 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -14.321 7.286 -3.458 1.00 0.00 H new ATOM 0 HH TYR A 67 -14.544 6.215 -5.407 1.00 0.00 H new ATOM 953 N HIS A 68 -12.039 13.153 -2.997 1.00 0.00 N ATOM 954 CA HIS A 68 -13.331 13.814 -2.658 1.00 0.00 C ATOM 955 C HIS A 68 -13.307 15.260 -3.155 1.00 0.00 C ATOM 956 O HIS A 68 -12.248 15.863 -3.114 1.00 0.00 O ATOM 957 CB HIS A 68 -13.530 13.799 -1.141 1.00 0.00 C ATOM 958 CG HIS A 68 -14.946 14.193 -0.819 1.00 0.00 C ATOM 959 ND1 HIS A 68 -15.666 15.330 -1.093 1.00 0.00 N flip ATOM 960 CD2 HIS A 68 -15.807 13.357 -0.128 1.00 0.00 C flip ATOM 961 CE1 HIS A 68 -16.953 15.204 -0.579 1.00 0.00 C flip ATOM 962 NE2 HIS A 68 -16.985 13.997 -0.008 1.00 0.00 N flip ATOM 963 OXT HIS A 68 -14.350 15.741 -3.568 1.00 0.00 O ATOM 0 H HIS A 68 -11.316 13.774 -3.360 1.00 0.00 H new ATOM 0 HA HIS A 68 -14.151 13.278 -3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -13.318 12.806 -0.745 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -12.832 14.487 -0.665 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -15.311 16.143 -1.597 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -15.575 12.371 0.247 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -17.754 15.927 -0.631 1.00 0.00 H new TER 971 HIS A 68