USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 399 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 42 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.11) USER MOD Single : A 1 VAL N :NH3+ -176:sc= -0.0189 (180deg=-0.0524) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= 1.22 (180deg=1.12) USER MOD Single : A 6 SER OG : rot -170:sc= 0.518 USER MOD Single : A 7 HIS : no HD1:sc= -0.546 K(o=-0.55,f=-3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.13 X(o=0.13,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.0108 X(o=0.011,f=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -167:sc= 1.49 USER MOD Single : A 27 GLN : amide:sc= -0.0461 K(o=-0.046,f=-2.2) USER MOD Single : A 32 SER OG : rot 26:sc= 1.26 USER MOD Single : A 33 SER OG : rot 111:sc= 1.3 USER MOD Single : A 36 THR OG1 : rot 108:sc= 0.983 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00383 USER MOD Single : A 50 TYR OH : rot 153:sc= 0.899 USER MOD Single : A 53 LYS NZ :NH3+ 140:sc= 0.794 (180deg=0.0989) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.494 11.204 12.557 1.00 7.68 N ATOM 2 CA VAL A 1 -9.960 11.199 11.152 1.00 6.57 C ATOM 3 C VAL A 1 -10.966 10.082 10.919 1.00 6.08 C ATOM 4 O VAL A 1 -10.946 9.050 11.598 1.00 6.75 O ATOM 5 CB VAL A 1 -8.823 11.128 10.117 1.00 6.86 C ATOM 6 CG1 VAL A 1 -7.989 12.412 10.134 1.00 7.60 C ATOM 7 CG2 VAL A 1 -7.895 9.928 10.311 1.00 7.68 C ATOM 0 H1 VAL A 1 -8.861 12.015 12.710 1.00 7.68 H new ATOM 0 H2 VAL A 1 -10.313 11.279 13.194 1.00 7.68 H new ATOM 0 H3 VAL A 1 -8.981 10.322 12.756 1.00 7.68 H new ATOM 0 HA VAL A 1 -10.446 12.162 10.999 1.00 6.57 H new ATOM 0 HB VAL A 1 -9.315 11.009 9.152 1.00 6.86 H new ATOM 0 HG11 VAL A 1 -7.192 12.338 9.394 1.00 7.60 H new ATOM 0 HG12 VAL A 1 -8.627 13.263 9.896 1.00 7.60 H new ATOM 0 HG13 VAL A 1 -7.554 12.550 11.124 1.00 7.60 H new ATOM 0 HG21 VAL A 1 -7.118 9.942 9.547 1.00 7.68 H new ATOM 0 HG22 VAL A 1 -7.435 9.980 11.298 1.00 7.68 H new ATOM 0 HG23 VAL A 1 -8.470 9.006 10.227 1.00 7.68 H new ATOM 19 N THR A 2 -11.853 10.277 9.947 1.00 5.24 N ATOM 20 CA THR A 2 -12.797 9.261 9.453 1.00 4.98 C ATOM 21 C THR A 2 -12.037 8.186 8.656 1.00 4.07 C ATOM 22 O THR A 2 -11.090 8.508 7.934 1.00 3.50 O ATOM 23 CB THR A 2 -13.881 9.959 8.614 1.00 5.18 C ATOM 24 OG1 THR A 2 -14.546 10.925 9.412 1.00 6.34 O ATOM 25 CG2 THR A 2 -14.963 9.019 8.092 1.00 5.58 C ATOM 0 H THR A 2 -11.943 11.170 9.463 1.00 5.24 H new ATOM 0 HA THR A 2 -13.288 8.753 10.283 1.00 4.98 H new ATOM 0 HB THR A 2 -13.355 10.391 7.763 1.00 5.18 H new ATOM 0 HG1 THR A 2 -15.236 11.372 8.878 1.00 6.34 H new ATOM 0 HG21 THR A 2 -15.689 9.587 7.511 1.00 5.58 H new ATOM 0 HG22 THR A 2 -14.508 8.257 7.459 1.00 5.58 H new ATOM 0 HG23 THR A 2 -15.466 8.541 8.932 1.00 5.58 H new ATOM 33 N LYS A 3 -12.422 6.908 8.795 1.00 4.14 N ATOM 34 CA LYS A 3 -11.694 5.739 8.253 1.00 3.51 C ATOM 35 C LYS A 3 -11.551 5.768 6.719 1.00 2.74 C ATOM 36 O LYS A 3 -12.426 6.286 6.016 1.00 2.93 O ATOM 37 CB LYS A 3 -12.390 4.459 8.759 1.00 3.98 C ATOM 38 CG LYS A 3 -11.660 3.157 8.402 1.00 3.73 C ATOM 39 CD LYS A 3 -12.364 1.929 8.989 1.00 4.43 C ATOM 40 CE LYS A 3 -11.657 0.672 8.478 1.00 4.78 C ATOM 41 NZ LYS A 3 -12.109 -0.539 9.195 1.00 5.15 N ATOM 0 H LYS A 3 -13.269 6.647 9.300 1.00 4.14 H new ATOM 0 HA LYS A 3 -10.667 5.765 8.617 1.00 3.51 H new ATOM 0 HB2 LYS A 3 -12.491 4.519 9.843 1.00 3.98 H new ATOM 0 HB3 LYS A 3 -13.398 4.421 8.346 1.00 3.98 H new ATOM 0 HG2 LYS A 3 -11.602 3.059 7.318 1.00 3.73 H new ATOM 0 HG3 LYS A 3 -10.636 3.201 8.774 1.00 3.73 H new ATOM 0 HD2 LYS A 3 -12.337 1.962 10.078 1.00 4.43 H new ATOM 0 HD3 LYS A 3 -13.414 1.918 8.696 1.00 4.43 H new ATOM 0 HE2 LYS A 3 -11.847 0.556 7.411 1.00 4.78 H new ATOM 0 HE3 LYS A 3 -10.580 0.786 8.599 1.00 4.78 H new ATOM 0 HZ1 LYS A 3 -11.608 -1.371 8.822 1.00 5.15 H new ATOM 0 HZ2 LYS A 3 -11.904 -0.438 10.210 1.00 5.15 H new ATOM 0 HZ3 LYS A 3 -13.133 -0.661 9.059 1.00 5.15 H new ATOM 55 N LYS A 4 -10.458 5.202 6.194 1.00 2.09 N ATOM 56 CA LYS A 4 -10.155 5.108 4.749 1.00 1.42 C ATOM 57 C LYS A 4 -10.885 3.946 4.072 1.00 1.33 C ATOM 58 O LYS A 4 -11.700 3.243 4.674 1.00 1.60 O ATOM 59 CB LYS A 4 -8.621 5.030 4.530 1.00 1.13 C ATOM 60 CG LYS A 4 -7.912 6.262 5.108 1.00 1.36 C ATOM 61 CD LYS A 4 -7.065 7.105 4.145 1.00 1.89 C ATOM 62 CE LYS A 4 -8.000 7.899 3.228 1.00 2.76 C ATOM 63 NZ LYS A 4 -7.310 8.981 2.494 1.00 4.07 N ATOM 0 H LYS A 4 -9.733 4.782 6.776 1.00 2.09 H new ATOM 0 HA LYS A 4 -10.528 6.014 4.271 1.00 1.42 H new ATOM 0 HB2 LYS A 4 -8.230 4.128 5.001 1.00 1.13 H new ATOM 0 HB3 LYS A 4 -8.407 4.951 3.464 1.00 1.13 H new ATOM 0 HG2 LYS A 4 -8.669 6.911 5.547 1.00 1.36 H new ATOM 0 HG3 LYS A 4 -7.267 5.929 5.921 1.00 1.36 H new ATOM 0 HD2 LYS A 4 -6.420 7.783 4.704 1.00 1.89 H new ATOM 0 HD3 LYS A 4 -6.414 6.461 3.554 1.00 1.89 H new ATOM 0 HE2 LYS A 4 -8.461 7.219 2.512 1.00 2.76 H new ATOM 0 HE3 LYS A 4 -8.805 8.328 3.824 1.00 2.76 H new ATOM 0 HZ1 LYS A 4 -7.964 9.404 1.805 1.00 4.07 H new ATOM 0 HZ2 LYS A 4 -6.995 9.710 3.166 1.00 4.07 H new ATOM 0 HZ3 LYS A 4 -6.485 8.591 1.995 1.00 4.07 H new ATOM 77 N ALA A 5 -10.578 3.772 2.794 1.00 1.14 N ATOM 78 CA ALA A 5 -11.010 2.620 1.996 1.00 1.10 C ATOM 79 C ALA A 5 -10.417 1.293 2.516 1.00 0.89 C ATOM 80 O ALA A 5 -9.283 1.255 3.005 1.00 0.81 O ATOM 81 CB ALA A 5 -10.644 2.856 0.527 1.00 1.25 C ATOM 0 H ALA A 5 -10.011 4.437 2.268 1.00 1.14 H new ATOM 0 HA ALA A 5 -12.092 2.526 2.088 1.00 1.10 H new ATOM 0 HB1 ALA A 5 -10.964 2.001 -0.069 1.00 1.25 H new ATOM 0 HB2 ALA A 5 -11.143 3.756 0.168 1.00 1.25 H new ATOM 0 HB3 ALA A 5 -9.565 2.978 0.436 1.00 1.25 H new ATOM 87 N SER A 6 -11.179 0.200 2.404 1.00 0.93 N ATOM 88 CA SER A 6 -10.770 -1.117 2.906 1.00 0.92 C ATOM 89 C SER A 6 -9.700 -1.802 2.041 1.00 0.81 C ATOM 90 O SER A 6 -9.549 -1.516 0.852 1.00 0.81 O ATOM 91 CB SER A 6 -11.991 -2.032 3.082 1.00 1.10 C ATOM 92 OG SER A 6 -12.419 -2.552 1.837 1.00 1.12 O ATOM 0 H SER A 6 -12.098 0.203 1.962 1.00 0.93 H new ATOM 0 HA SER A 6 -10.306 -0.940 3.877 1.00 0.92 H new ATOM 0 HB2 SER A 6 -11.742 -2.852 3.756 1.00 1.10 H new ATOM 0 HB3 SER A 6 -12.804 -1.474 3.546 1.00 1.10 H new ATOM 0 HG SER A 6 -13.283 -3.000 1.949 1.00 1.12 H new ATOM 98 N HIS A 7 -9.013 -2.798 2.610 1.00 0.84 N ATOM 99 CA HIS A 7 -8.102 -3.700 1.880 1.00 0.82 C ATOM 100 C HIS A 7 -8.800 -4.502 0.765 1.00 0.91 C ATOM 101 O HIS A 7 -8.146 -4.937 -0.189 1.00 1.00 O ATOM 102 CB HIS A 7 -7.420 -4.647 2.882 1.00 1.02 C ATOM 103 CG HIS A 7 -6.138 -4.094 3.443 1.00 1.47 C ATOM 104 ND1 HIS A 7 -4.960 -3.957 2.715 1.00 2.60 N ATOM 105 CD2 HIS A 7 -5.907 -3.692 4.726 1.00 1.82 C ATOM 106 CE1 HIS A 7 -4.055 -3.437 3.557 1.00 3.20 C ATOM 107 NE2 HIS A 7 -4.594 -3.277 4.776 1.00 2.70 N ATOM 0 H HIS A 7 -9.072 -3.007 3.607 1.00 0.84 H new ATOM 0 HA HIS A 7 -7.359 -3.079 1.380 1.00 0.82 H new ATOM 0 HB2 HIS A 7 -8.108 -4.855 3.702 1.00 1.02 H new ATOM 0 HB3 HIS A 7 -7.214 -5.598 2.391 1.00 1.02 H new ATOM 0 HD2 HIS A 7 -6.614 -3.698 5.542 1.00 1.82 H new ATOM 0 HE1 HIS A 7 -3.039 -3.183 3.293 1.00 3.20 H new ATOM 0 HE2 HIS A 7 -4.114 -2.911 5.598 1.00 2.70 H new ATOM 115 N LYS A 8 -10.127 -4.676 0.853 1.00 1.08 N ATOM 116 CA LYS A 8 -10.972 -5.286 -0.185 1.00 1.20 C ATOM 117 C LYS A 8 -11.189 -4.308 -1.341 1.00 1.19 C ATOM 118 O LYS A 8 -10.865 -4.615 -2.492 1.00 1.28 O ATOM 119 CB LYS A 8 -12.330 -5.700 0.412 1.00 1.40 C ATOM 120 CG LYS A 8 -12.293 -6.598 1.659 1.00 2.07 C ATOM 121 CD LYS A 8 -11.804 -8.026 1.389 1.00 2.32 C ATOM 122 CE LYS A 8 -11.820 -8.823 2.701 1.00 3.79 C ATOM 123 NZ LYS A 8 -11.451 -10.241 2.490 1.00 4.29 N ATOM 0 H LYS A 8 -10.659 -4.387 1.674 1.00 1.08 H new ATOM 0 HA LYS A 8 -10.465 -6.172 -0.566 1.00 1.20 H new ATOM 0 HB2 LYS A 8 -12.882 -4.794 0.662 1.00 1.40 H new ATOM 0 HB3 LYS A 8 -12.898 -6.216 -0.362 1.00 1.40 H new ATOM 0 HG2 LYS A 8 -11.645 -6.139 2.405 1.00 2.07 H new ATOM 0 HG3 LYS A 8 -13.293 -6.644 2.090 1.00 2.07 H new ATOM 0 HD2 LYS A 8 -12.443 -8.508 0.649 1.00 2.32 H new ATOM 0 HD3 LYS A 8 -10.796 -8.006 0.975 1.00 2.32 H new ATOM 0 HE2 LYS A 8 -11.127 -8.369 3.410 1.00 3.79 H new ATOM 0 HE3 LYS A 8 -12.813 -8.769 3.147 1.00 3.79 H new ATOM 0 HZ1 LYS A 8 -11.474 -10.745 3.400 1.00 4.29 H new ATOM 0 HZ2 LYS A 8 -12.127 -10.682 1.833 1.00 4.29 H new ATOM 0 HZ3 LYS A 8 -10.493 -10.294 2.089 1.00 4.29 H new ATOM 137 N ASP A 9 -11.681 -3.113 -1.020 1.00 1.17 N ATOM 138 CA ASP A 9 -11.909 -2.007 -1.964 1.00 1.25 C ATOM 139 C ASP A 9 -10.627 -1.668 -2.738 1.00 1.23 C ATOM 140 O ASP A 9 -10.626 -1.636 -3.971 1.00 1.52 O ATOM 141 CB ASP A 9 -12.423 -0.774 -1.204 1.00 1.30 C ATOM 142 CG ASP A 9 -13.119 0.245 -2.114 1.00 2.21 C ATOM 143 OD1 ASP A 9 -14.371 0.212 -2.193 1.00 2.59 O ATOM 144 OD2 ASP A 9 -12.427 1.073 -2.751 1.00 3.48 O ATOM 0 H ASP A 9 -11.943 -2.874 -0.064 1.00 1.17 H new ATOM 0 HA ASP A 9 -12.661 -2.319 -2.689 1.00 1.25 H new ATOM 0 HB2 ASP A 9 -13.119 -1.096 -0.429 1.00 1.30 H new ATOM 0 HB3 ASP A 9 -11.586 -0.290 -0.700 1.00 1.30 H new ATOM 149 N ALA A 10 -9.510 -1.523 -2.022 1.00 1.05 N ATOM 150 CA ALA A 10 -8.194 -1.213 -2.573 1.00 1.12 C ATOM 151 C ALA A 10 -7.498 -2.398 -3.279 1.00 1.20 C ATOM 152 O ALA A 10 -6.428 -2.211 -3.858 1.00 1.34 O ATOM 153 CB ALA A 10 -7.343 -0.625 -1.440 1.00 1.01 C ATOM 0 H ALA A 10 -9.499 -1.622 -1.007 1.00 1.05 H new ATOM 0 HA ALA A 10 -8.320 -0.487 -3.376 1.00 1.12 H new ATOM 0 HB1 ALA A 10 -6.350 -0.382 -1.819 1.00 1.01 H new ATOM 0 HB2 ALA A 10 -7.818 0.279 -1.060 1.00 1.01 H new ATOM 0 HB3 ALA A 10 -7.255 -1.354 -0.635 1.00 1.01 H new ATOM 159 N GLY A 11 -8.083 -3.604 -3.257 1.00 1.23 N ATOM 160 CA GLY A 11 -7.599 -4.774 -4.002 1.00 1.42 C ATOM 161 C GLY A 11 -6.170 -5.189 -3.641 1.00 1.38 C ATOM 162 O GLY A 11 -5.363 -5.461 -4.531 1.00 1.52 O ATOM 0 H GLY A 11 -8.922 -3.797 -2.710 1.00 1.23 H new ATOM 0 HA2 GLY A 11 -8.269 -5.614 -3.817 1.00 1.42 H new ATOM 0 HA3 GLY A 11 -7.646 -4.558 -5.069 1.00 1.42 H new ATOM 166 N TYR A 12 -5.847 -5.175 -2.348 1.00 1.28 N ATOM 167 CA TYR A 12 -4.503 -5.429 -1.826 1.00 1.26 C ATOM 168 C TYR A 12 -3.921 -6.799 -2.231 1.00 1.39 C ATOM 169 O TYR A 12 -4.625 -7.812 -2.268 1.00 1.58 O ATOM 170 CB TYR A 12 -4.556 -5.274 -0.300 1.00 1.44 C ATOM 171 CG TYR A 12 -3.318 -5.727 0.454 1.00 1.72 C ATOM 172 CD1 TYR A 12 -2.272 -4.824 0.727 1.00 3.21 C ATOM 173 CD2 TYR A 12 -3.242 -7.051 0.924 1.00 2.01 C ATOM 174 CE1 TYR A 12 -1.173 -5.235 1.508 1.00 3.59 C ATOM 175 CE2 TYR A 12 -2.139 -7.468 1.691 1.00 2.29 C ATOM 176 CZ TYR A 12 -1.111 -6.553 2.004 1.00 2.59 C ATOM 177 OH TYR A 12 -0.102 -6.920 2.840 1.00 3.07 O ATOM 0 H TYR A 12 -6.530 -4.982 -1.615 1.00 1.28 H new ATOM 0 HA TYR A 12 -3.822 -4.703 -2.270 1.00 1.26 H new ATOM 0 HB2 TYR A 12 -4.737 -4.225 -0.066 1.00 1.44 H new ATOM 0 HB3 TYR A 12 -5.412 -5.836 0.074 1.00 1.44 H new ATOM 0 HD1 TYR A 12 -2.312 -3.817 0.338 1.00 3.21 H new ATOM 0 HD2 TYR A 12 -4.033 -7.750 0.695 1.00 2.01 H new ATOM 0 HE1 TYR A 12 -0.377 -4.539 1.727 1.00 3.59 H new ATOM 0 HE2 TYR A 12 -2.079 -8.488 2.040 1.00 2.29 H new ATOM 0 HH TYR A 12 -0.210 -7.862 3.089 1.00 3.07 H new ATOM 187 N GLN A 13 -2.604 -6.834 -2.452 1.00 1.44 N ATOM 188 CA GLN A 13 -1.785 -8.053 -2.440 1.00 1.48 C ATOM 189 C GLN A 13 -0.521 -7.845 -1.601 1.00 1.83 C ATOM 190 O GLN A 13 0.063 -6.766 -1.575 1.00 2.15 O ATOM 191 CB GLN A 13 -1.426 -8.550 -3.857 1.00 1.32 C ATOM 192 CG GLN A 13 -0.843 -7.460 -4.762 1.00 1.21 C ATOM 193 CD GLN A 13 -0.417 -7.945 -6.127 1.00 1.28 C ATOM 194 OE1 GLN A 13 -1.080 -8.726 -6.805 1.00 1.65 O ATOM 195 NE2 GLN A 13 0.724 -7.486 -6.575 1.00 1.19 N ATOM 0 H GLN A 13 -2.062 -5.993 -2.650 1.00 1.44 H new ATOM 0 HA GLN A 13 -2.392 -8.834 -1.982 1.00 1.48 H new ATOM 0 HB2 GLN A 13 -0.707 -9.365 -3.775 1.00 1.32 H new ATOM 0 HB3 GLN A 13 -2.320 -8.960 -4.326 1.00 1.32 H new ATOM 0 HG2 GLN A 13 -1.585 -6.672 -4.885 1.00 1.21 H new ATOM 0 HG3 GLN A 13 0.017 -7.013 -4.264 1.00 1.21 H new ATOM 0 HE21 GLN A 13 1.271 -6.838 -6.008 1.00 1.19 H new ATOM 0 HE22 GLN A 13 1.066 -7.777 -7.491 1.00 1.19 H new ATOM 204 N GLU A 14 -0.061 -8.909 -0.953 1.00 2.11 N ATOM 205 CA GLU A 14 1.142 -8.905 -0.105 1.00 2.66 C ATOM 206 C GLU A 14 2.472 -8.951 -0.885 1.00 2.51 C ATOM 207 O GLU A 14 3.552 -8.780 -0.308 1.00 3.02 O ATOM 208 CB GLU A 14 1.031 -10.058 0.895 1.00 3.22 C ATOM 209 CG GLU A 14 0.929 -11.433 0.224 1.00 3.11 C ATOM 210 CD GLU A 14 0.754 -12.513 1.284 1.00 3.96 C ATOM 211 OE1 GLU A 14 1.705 -13.290 1.525 1.00 5.11 O ATOM 212 OE2 GLU A 14 -0.339 -12.605 1.895 1.00 4.40 O ATOM 0 H GLU A 14 -0.517 -9.820 -0.998 1.00 2.11 H new ATOM 0 HA GLU A 14 1.176 -7.948 0.416 1.00 2.66 H new ATOM 0 HB2 GLU A 14 1.901 -10.045 1.552 1.00 3.22 H new ATOM 0 HB3 GLU A 14 0.154 -9.902 1.524 1.00 3.22 H new ATOM 0 HG2 GLU A 14 0.086 -11.449 -0.467 1.00 3.11 H new ATOM 0 HG3 GLU A 14 1.826 -11.629 -0.363 1.00 3.11 H new ATOM 219 N SER A 15 2.415 -9.171 -2.199 1.00 1.94 N ATOM 220 CA SER A 15 3.579 -9.193 -3.093 1.00 1.96 C ATOM 221 C SER A 15 3.663 -7.987 -4.038 1.00 1.72 C ATOM 222 O SER A 15 2.635 -7.442 -4.451 1.00 1.59 O ATOM 223 CB SER A 15 3.691 -10.505 -3.873 1.00 2.12 C ATOM 224 OG SER A 15 2.426 -11.032 -4.232 1.00 2.10 O ATOM 0 H SER A 15 1.536 -9.344 -2.686 1.00 1.94 H new ATOM 0 HA SER A 15 4.438 -9.120 -2.426 1.00 1.96 H new ATOM 0 HB2 SER A 15 4.281 -10.339 -4.774 1.00 2.12 H new ATOM 0 HB3 SER A 15 4.229 -11.237 -3.271 1.00 2.12 H new ATOM 0 HG SER A 15 2.549 -11.868 -4.729 1.00 2.10 H new ATOM 230 N PRO A 16 4.884 -7.581 -4.430 1.00 1.88 N ATOM 231 CA PRO A 16 5.105 -6.529 -5.417 1.00 1.82 C ATOM 232 C PRO A 16 4.467 -6.813 -6.786 1.00 1.46 C ATOM 233 O PRO A 16 4.504 -7.933 -7.311 1.00 1.53 O ATOM 234 CB PRO A 16 6.624 -6.395 -5.553 1.00 2.27 C ATOM 235 CG PRO A 16 7.170 -6.958 -4.244 1.00 2.57 C ATOM 236 CD PRO A 16 6.153 -8.032 -3.874 1.00 2.33 C ATOM 0 HA PRO A 16 4.627 -5.610 -5.076 1.00 1.82 H new ATOM 0 HB2 PRO A 16 6.997 -6.952 -6.412 1.00 2.27 H new ATOM 0 HB3 PRO A 16 6.921 -5.356 -5.694 1.00 2.27 H new ATOM 0 HG2 PRO A 16 8.169 -7.376 -4.371 1.00 2.57 H new ATOM 0 HG3 PRO A 16 7.242 -6.190 -3.474 1.00 2.57 H new ATOM 0 HD2 PRO A 16 6.439 -9.000 -4.285 1.00 2.33 H new ATOM 0 HD3 PRO A 16 6.086 -8.152 -2.793 1.00 2.33 H new ATOM 244 N ASN A 17 3.942 -5.760 -7.404 1.00 1.34 N ATOM 245 CA ASN A 17 3.528 -5.734 -8.806 1.00 1.36 C ATOM 246 C ASN A 17 4.719 -5.221 -9.640 1.00 1.60 C ATOM 247 O ASN A 17 4.893 -4.016 -9.827 1.00 1.67 O ATOM 248 CB ASN A 17 2.243 -4.892 -8.901 1.00 1.32 C ATOM 249 CG ASN A 17 1.856 -4.534 -10.328 1.00 1.46 C ATOM 250 OD1 ASN A 17 2.055 -5.299 -11.264 1.00 1.76 O ATOM 251 ND2 ASN A 17 1.266 -3.383 -10.542 1.00 1.68 N ATOM 0 H ASN A 17 3.787 -4.871 -6.929 1.00 1.34 H new ATOM 0 HA ASN A 17 3.277 -6.714 -9.211 1.00 1.36 H new ATOM 0 HB2 ASN A 17 1.423 -5.441 -8.438 1.00 1.32 H new ATOM 0 HB3 ASN A 17 2.376 -3.974 -8.328 1.00 1.32 H new ATOM 0 HD21 ASN A 17 0.974 -3.127 -11.485 1.00 1.68 H new ATOM 0 HD22 ASN A 17 1.099 -2.743 -9.765 1.00 1.68 H new ATOM 258 N GLY A 18 5.614 -6.130 -10.042 1.00 1.86 N ATOM 259 CA GLY A 18 6.944 -5.773 -10.534 1.00 1.96 C ATOM 260 C GLY A 18 7.730 -5.044 -9.441 1.00 1.56 C ATOM 261 O GLY A 18 7.921 -5.563 -8.342 1.00 1.57 O ATOM 0 H GLY A 18 5.434 -7.134 -10.034 1.00 1.86 H new ATOM 0 HA2 GLY A 18 7.480 -6.671 -10.841 1.00 1.96 H new ATOM 0 HA3 GLY A 18 6.856 -5.137 -11.415 1.00 1.96 H new ATOM 265 N ALA A 19 8.132 -3.809 -9.723 1.00 1.54 N ATOM 266 CA ALA A 19 8.766 -2.903 -8.761 1.00 1.52 C ATOM 267 C ALA A 19 7.780 -2.224 -7.779 1.00 1.28 C ATOM 268 O ALA A 19 8.214 -1.706 -6.742 1.00 1.56 O ATOM 269 CB ALA A 19 9.556 -1.855 -9.557 1.00 2.18 C ATOM 0 H ALA A 19 8.025 -3.396 -10.650 1.00 1.54 H new ATOM 0 HA ALA A 19 9.421 -3.497 -8.123 1.00 1.52 H new ATOM 0 HB1 ALA A 19 10.041 -1.164 -8.868 1.00 2.18 H new ATOM 0 HB2 ALA A 19 10.312 -2.353 -10.164 1.00 2.18 H new ATOM 0 HB3 ALA A 19 8.876 -1.303 -10.206 1.00 2.18 H new ATOM 275 N LYS A 20 6.471 -2.195 -8.084 1.00 1.14 N ATOM 276 CA LYS A 20 5.472 -1.387 -7.368 1.00 1.07 C ATOM 277 C LYS A 20 5.014 -2.061 -6.069 1.00 0.99 C ATOM 278 O LYS A 20 4.470 -3.168 -6.101 1.00 1.15 O ATOM 279 CB LYS A 20 4.267 -1.071 -8.278 1.00 1.10 C ATOM 280 CG LYS A 20 4.580 -0.193 -9.503 1.00 1.44 C ATOM 281 CD LYS A 20 5.027 -0.939 -10.769 1.00 1.50 C ATOM 282 CE LYS A 20 5.161 0.078 -11.906 1.00 1.98 C ATOM 283 NZ LYS A 20 5.589 -0.548 -13.175 1.00 2.43 N ATOM 0 H LYS A 20 6.072 -2.742 -8.847 1.00 1.14 H new ATOM 0 HA LYS A 20 5.952 -0.448 -7.093 1.00 1.07 H new ATOM 0 HB2 LYS A 20 3.839 -2.011 -8.625 1.00 1.10 H new ATOM 0 HB3 LYS A 20 3.502 -0.574 -7.681 1.00 1.10 H new ATOM 0 HG2 LYS A 20 3.691 0.390 -9.744 1.00 1.44 H new ATOM 0 HG3 LYS A 20 5.361 0.515 -9.228 1.00 1.44 H new ATOM 0 HD2 LYS A 20 5.978 -1.443 -10.597 1.00 1.50 H new ATOM 0 HD3 LYS A 20 4.301 -1.709 -11.032 1.00 1.50 H new ATOM 0 HE2 LYS A 20 4.205 0.579 -12.056 1.00 1.98 H new ATOM 0 HE3 LYS A 20 5.882 0.845 -11.621 1.00 1.98 H new ATOM 0 HZ1 LYS A 20 5.665 0.181 -13.913 1.00 2.43 H new ATOM 0 HZ2 LYS A 20 6.514 -1.004 -13.042 1.00 2.43 H new ATOM 0 HZ3 LYS A 20 4.889 -1.261 -13.464 1.00 2.43 H new ATOM 297 N ARG A 21 5.211 -1.380 -4.934 1.00 0.89 N ATOM 298 CA ARG A 21 4.719 -1.729 -3.584 1.00 0.97 C ATOM 299 C ARG A 21 4.672 -0.467 -2.694 1.00 0.80 C ATOM 300 O ARG A 21 5.227 0.557 -3.087 1.00 1.03 O ATOM 301 CB ARG A 21 5.614 -2.856 -3.013 1.00 1.41 C ATOM 302 CG ARG A 21 6.818 -2.360 -2.205 1.00 1.23 C ATOM 303 CD ARG A 21 7.693 -3.521 -1.735 1.00 1.69 C ATOM 304 NE ARG A 21 8.579 -3.080 -0.648 1.00 1.73 N ATOM 305 CZ ARG A 21 9.830 -2.675 -0.750 1.00 1.97 C ATOM 306 NH1 ARG A 21 10.438 -2.518 -1.888 1.00 2.43 N ATOM 307 NH2 ARG A 21 10.524 -2.389 0.308 1.00 2.22 N ATOM 0 H ARG A 21 5.752 -0.515 -4.927 1.00 0.89 H new ATOM 0 HA ARG A 21 3.697 -2.106 -3.621 1.00 0.97 H new ATOM 0 HB2 ARG A 21 5.006 -3.500 -2.378 1.00 1.41 H new ATOM 0 HB3 ARG A 21 5.974 -3.471 -3.838 1.00 1.41 H new ATOM 0 HG2 ARG A 21 7.412 -1.679 -2.815 1.00 1.23 H new ATOM 0 HG3 ARG A 21 6.470 -1.793 -1.342 1.00 1.23 H new ATOM 0 HD2 ARG A 21 7.065 -4.343 -1.392 1.00 1.69 H new ATOM 0 HD3 ARG A 21 8.287 -3.899 -2.567 1.00 1.69 H new ATOM 0 HE ARG A 21 8.181 -3.088 0.291 1.00 1.73 H new ATOM 0 HH11 ARG A 21 9.946 -2.711 -2.760 1.00 2.43 H new ATOM 0 HH12 ARG A 21 11.408 -2.202 -1.909 1.00 2.43 H new ATOM 0 HH21 ARG A 21 10.103 -2.476 1.233 1.00 2.22 H new ATOM 0 HH22 ARG A 21 11.491 -2.077 0.215 1.00 2.22 H new ATOM 321 N CYS A 22 4.135 -0.520 -1.473 1.00 0.75 N ATOM 322 CA CYS A 22 4.171 0.590 -0.504 1.00 0.80 C ATOM 323 C CYS A 22 5.572 1.207 -0.297 1.00 1.00 C ATOM 324 O CYS A 22 5.750 2.416 -0.449 1.00 1.42 O ATOM 325 CB CYS A 22 3.583 0.070 0.807 1.00 0.84 C ATOM 326 SG CYS A 22 1.842 -0.322 0.538 1.00 0.83 S ATOM 0 H CYS A 22 3.654 -1.347 -1.119 1.00 0.75 H new ATOM 0 HA CYS A 22 3.580 1.415 -0.902 1.00 0.80 H new ATOM 0 HB2 CYS A 22 4.124 -0.816 1.140 1.00 0.84 H new ATOM 0 HB3 CYS A 22 3.686 0.819 1.592 1.00 0.84 H new ATOM 331 N GLY A 23 6.602 0.387 -0.065 1.00 1.21 N ATOM 332 CA GLY A 23 8.018 0.795 -0.017 1.00 1.50 C ATOM 333 C GLY A 23 8.595 1.462 -1.284 1.00 2.04 C ATOM 334 O GLY A 23 9.729 1.939 -1.246 1.00 2.82 O ATOM 0 H GLY A 23 6.474 -0.611 0.100 1.00 1.21 H new ATOM 0 HA2 GLY A 23 8.144 1.485 0.817 1.00 1.50 H new ATOM 0 HA3 GLY A 23 8.618 -0.087 0.205 1.00 1.50 H new ATOM 338 N THR A 24 7.841 1.525 -2.390 1.00 1.95 N ATOM 339 CA THR A 24 8.161 2.286 -3.617 1.00 2.39 C ATOM 340 C THR A 24 7.027 3.237 -4.052 1.00 1.83 C ATOM 341 O THR A 24 7.075 3.785 -5.157 1.00 1.98 O ATOM 342 CB THR A 24 8.576 1.354 -4.776 1.00 3.30 C ATOM 343 OG1 THR A 24 7.546 0.451 -5.114 1.00 4.42 O ATOM 344 CG2 THR A 24 9.801 0.508 -4.429 1.00 4.19 C ATOM 0 H THR A 24 6.953 1.028 -2.462 1.00 1.95 H new ATOM 0 HA THR A 24 9.015 2.914 -3.363 1.00 2.39 H new ATOM 0 HB THR A 24 8.799 2.020 -5.609 1.00 3.30 H new ATOM 0 HG1 THR A 24 7.903 -0.248 -5.700 1.00 4.42 H new ATOM 0 HG21 THR A 24 10.054 -0.131 -5.275 1.00 4.19 H new ATOM 0 HG22 THR A 24 10.643 1.162 -4.204 1.00 4.19 H new ATOM 0 HG23 THR A 24 9.581 -0.112 -3.560 1.00 4.19 H new ATOM 352 N CYS A 25 6.015 3.458 -3.198 1.00 1.59 N ATOM 353 CA CYS A 25 4.846 4.318 -3.434 1.00 1.29 C ATOM 354 C CYS A 25 5.035 5.736 -2.875 1.00 1.83 C ATOM 355 O CYS A 25 5.503 5.917 -1.741 1.00 2.95 O ATOM 356 CB CYS A 25 3.606 3.652 -2.814 1.00 1.19 C ATOM 357 SG CYS A 25 2.061 4.494 -3.237 1.00 1.11 S ATOM 0 H CYS A 25 5.989 3.019 -2.278 1.00 1.59 H new ATOM 0 HA CYS A 25 4.716 4.428 -4.511 1.00 1.29 H new ATOM 0 HB2 CYS A 25 3.552 2.616 -3.149 1.00 1.19 H new ATOM 0 HB3 CYS A 25 3.716 3.631 -1.730 1.00 1.19 H new ATOM 362 N ARG A 26 4.574 6.743 -3.624 1.00 1.52 N ATOM 363 CA ARG A 26 4.496 8.150 -3.191 1.00 1.99 C ATOM 364 C ARG A 26 3.548 8.341 -1.997 1.00 1.66 C ATOM 365 O ARG A 26 3.714 9.302 -1.245 1.00 2.19 O ATOM 366 CB ARG A 26 4.091 9.008 -4.411 1.00 2.50 C ATOM 367 CG ARG A 26 4.025 10.511 -4.097 1.00 3.59 C ATOM 368 CD ARG A 26 3.808 11.390 -5.335 1.00 4.43 C ATOM 369 NE ARG A 26 3.813 12.805 -4.929 1.00 5.65 N ATOM 370 CZ ARG A 26 3.565 13.888 -5.636 1.00 6.52 C ATOM 371 NH1 ARG A 26 3.284 13.879 -6.904 1.00 6.71 N ATOM 372 NH2 ARG A 26 3.614 15.034 -5.028 1.00 7.71 N ATOM 0 H ARG A 26 4.234 6.602 -4.575 1.00 1.52 H new ATOM 0 HA ARG A 26 5.472 8.475 -2.830 1.00 1.99 H new ATOM 0 HB2 ARG A 26 4.806 8.843 -5.217 1.00 2.50 H new ATOM 0 HB3 ARG A 26 3.118 8.676 -4.774 1.00 2.50 H new ATOM 0 HG2 ARG A 26 3.216 10.690 -3.389 1.00 3.59 H new ATOM 0 HG3 ARG A 26 4.951 10.812 -3.606 1.00 3.59 H new ATOM 0 HD2 ARG A 26 4.593 11.207 -6.068 1.00 4.43 H new ATOM 0 HD3 ARG A 26 2.861 11.139 -5.813 1.00 4.43 H new ATOM 0 HE ARG A 26 4.044 12.972 -3.950 1.00 5.65 H new ATOM 0 HH11 ARG A 26 3.245 12.995 -7.412 1.00 6.71 H new ATOM 0 HH12 ARG A 26 3.102 14.756 -7.392 1.00 6.71 H new ATOM 0 HH21 ARG A 26 3.839 15.075 -4.034 1.00 7.71 H new ATOM 0 HH22 ARG A 26 3.427 15.894 -5.544 1.00 7.71 H new ATOM 386 N GLN A 27 2.605 7.419 -1.788 1.00 1.29 N ATOM 387 CA GLN A 27 1.524 7.551 -0.804 1.00 1.64 C ATOM 388 C GLN A 27 1.882 7.050 0.601 1.00 1.30 C ATOM 389 O GLN A 27 1.246 7.467 1.566 1.00 1.55 O ATOM 390 CB GLN A 27 0.278 6.808 -1.320 1.00 2.59 C ATOM 391 CG GLN A 27 -0.127 7.126 -2.770 1.00 3.53 C ATOM 392 CD GLN A 27 -0.390 8.603 -3.051 1.00 3.66 C ATOM 393 OE1 GLN A 27 0.464 9.474 -2.910 1.00 3.79 O ATOM 394 NE2 GLN A 27 -1.575 8.958 -3.490 1.00 4.49 N ATOM 0 H GLN A 27 2.570 6.542 -2.308 1.00 1.29 H new ATOM 0 HA GLN A 27 1.333 8.619 -0.698 1.00 1.64 H new ATOM 0 HB2 GLN A 27 0.455 5.736 -1.237 1.00 2.59 H new ATOM 0 HB3 GLN A 27 -0.562 7.044 -0.666 1.00 2.59 H new ATOM 0 HG2 GLN A 27 0.662 6.778 -3.437 1.00 3.53 H new ATOM 0 HG3 GLN A 27 -1.025 6.558 -3.015 1.00 3.53 H new ATOM 0 HE21 GLN A 27 -2.304 8.255 -3.617 1.00 4.49 H new ATOM 0 HE22 GLN A 27 -1.767 9.936 -3.705 1.00 4.49 H new ATOM 403 N PHE A 28 2.888 6.179 0.736 1.00 1.23 N ATOM 404 CA PHE A 28 3.155 5.404 1.956 1.00 1.09 C ATOM 405 C PHE A 28 3.414 6.247 3.217 1.00 1.11 C ATOM 406 O PHE A 28 2.949 5.861 4.294 1.00 2.19 O ATOM 407 CB PHE A 28 4.312 4.436 1.666 1.00 1.12 C ATOM 408 CG PHE A 28 4.767 3.566 2.826 1.00 1.02 C ATOM 409 CD1 PHE A 28 3.829 2.910 3.649 1.00 1.46 C ATOM 410 CD2 PHE A 28 6.143 3.403 3.076 1.00 1.94 C ATOM 411 CE1 PHE A 28 4.266 2.134 4.737 1.00 1.47 C ATOM 412 CE2 PHE A 28 6.577 2.604 4.147 1.00 1.95 C ATOM 413 CZ PHE A 28 5.637 1.979 4.983 1.00 1.05 C ATOM 0 H PHE A 28 3.553 5.988 -0.013 1.00 1.23 H new ATOM 0 HA PHE A 28 2.245 4.857 2.201 1.00 1.09 H new ATOM 0 HB2 PHE A 28 4.015 3.784 0.845 1.00 1.12 H new ATOM 0 HB3 PHE A 28 5.166 5.017 1.319 1.00 1.12 H new ATOM 0 HD1 PHE A 28 2.773 3.004 3.443 1.00 1.46 H new ATOM 0 HD2 PHE A 28 6.867 3.894 2.442 1.00 1.94 H new ATOM 0 HE1 PHE A 28 3.545 1.657 5.384 1.00 1.47 H new ATOM 0 HE2 PHE A 28 7.633 2.470 4.328 1.00 1.95 H new ATOM 0 HZ PHE A 28 5.971 1.378 5.816 1.00 1.05 H new ATOM 423 N ARG A 29 4.089 7.403 3.097 1.00 0.99 N ATOM 424 CA ARG A 29 4.317 8.377 4.193 1.00 1.09 C ATOM 425 C ARG A 29 4.827 7.662 5.470 1.00 1.05 C ATOM 426 O ARG A 29 4.120 7.595 6.483 1.00 1.25 O ATOM 427 CB ARG A 29 3.048 9.248 4.378 1.00 1.40 C ATOM 428 CG ARG A 29 2.968 10.496 3.475 1.00 2.75 C ATOM 429 CD ARG A 29 3.411 10.280 2.018 1.00 3.69 C ATOM 430 NE ARG A 29 3.031 11.389 1.123 1.00 4.65 N ATOM 431 CZ ARG A 29 3.447 12.641 1.133 1.00 4.90 C ATOM 432 NH1 ARG A 29 4.355 13.106 1.944 1.00 4.70 N ATOM 433 NH2 ARG A 29 2.929 13.470 0.285 1.00 5.94 N ATOM 0 H ARG A 29 4.505 7.699 2.214 1.00 0.99 H new ATOM 0 HA ARG A 29 5.119 9.070 3.938 1.00 1.09 H new ATOM 0 HB2 ARG A 29 2.171 8.628 4.191 1.00 1.40 H new ATOM 0 HB3 ARG A 29 2.996 9.569 5.418 1.00 1.40 H new ATOM 0 HG2 ARG A 29 1.940 10.860 3.475 1.00 2.75 H new ATOM 0 HG3 ARG A 29 3.584 11.281 3.913 1.00 2.75 H new ATOM 0 HD2 ARG A 29 4.493 10.154 1.989 1.00 3.69 H new ATOM 0 HD3 ARG A 29 2.972 9.355 1.645 1.00 3.69 H new ATOM 0 HE ARG A 29 2.354 11.156 0.397 1.00 4.65 H new ATOM 0 HH11 ARG A 29 4.793 12.488 2.628 1.00 4.70 H new ATOM 0 HH12 ARG A 29 4.628 14.088 1.895 1.00 4.70 H new ATOM 0 HH21 ARG A 29 2.216 13.150 -0.371 1.00 5.94 H new ATOM 0 HH22 ARG A 29 3.233 14.443 0.272 1.00 5.94 H new ATOM 447 N PRO A 30 6.032 7.060 5.408 1.00 1.03 N ATOM 448 CA PRO A 30 6.541 6.115 6.408 1.00 1.03 C ATOM 449 C PRO A 30 6.625 6.685 7.839 1.00 1.03 C ATOM 450 O PRO A 30 6.758 7.905 8.015 1.00 1.20 O ATOM 451 CB PRO A 30 7.924 5.685 5.897 1.00 1.30 C ATOM 452 CG PRO A 30 8.338 6.805 4.947 1.00 1.20 C ATOM 453 CD PRO A 30 7.008 7.220 4.339 1.00 1.22 C ATOM 0 HA PRO A 30 5.848 5.279 6.507 1.00 1.03 H new ATOM 0 HB2 PRO A 30 8.635 5.575 6.716 1.00 1.30 H new ATOM 0 HB3 PRO A 30 7.878 4.724 5.384 1.00 1.30 H new ATOM 0 HG2 PRO A 30 8.819 7.629 5.474 1.00 1.20 H new ATOM 0 HG3 PRO A 30 9.041 6.457 4.190 1.00 1.20 H new ATOM 0 HD2 PRO A 30 7.041 8.251 3.987 1.00 1.22 H new ATOM 0 HD3 PRO A 30 6.757 6.598 3.480 1.00 1.22 H new ATOM 461 N PRO A 31 6.625 5.819 8.874 1.00 1.00 N ATOM 462 CA PRO A 31 6.777 4.356 8.805 1.00 0.93 C ATOM 463 C PRO A 31 5.500 3.526 8.555 1.00 0.84 C ATOM 464 O PRO A 31 5.634 2.314 8.371 1.00 0.93 O ATOM 465 CB PRO A 31 7.409 3.977 10.151 1.00 1.08 C ATOM 466 CG PRO A 31 6.802 5.002 11.106 1.00 1.21 C ATOM 467 CD PRO A 31 6.815 6.264 10.249 1.00 1.19 C ATOM 0 HA PRO A 31 7.375 4.115 7.926 1.00 0.93 H new ATOM 0 HB2 PRO A 31 7.161 2.956 10.442 1.00 1.08 H new ATOM 0 HB3 PRO A 31 8.496 4.045 10.121 1.00 1.08 H new ATOM 0 HG2 PRO A 31 5.794 4.727 11.415 1.00 1.21 H new ATOM 0 HG3 PRO A 31 7.394 5.117 12.014 1.00 1.21 H new ATOM 0 HD2 PRO A 31 6.022 6.948 10.551 1.00 1.19 H new ATOM 0 HD3 PRO A 31 7.758 6.800 10.359 1.00 1.19 H new ATOM 475 N SER A 32 4.286 4.103 8.601 1.00 0.93 N ATOM 476 CA SER A 32 3.050 3.291 8.668 1.00 1.11 C ATOM 477 C SER A 32 1.732 3.942 8.177 1.00 1.09 C ATOM 478 O SER A 32 0.655 3.515 8.605 1.00 1.38 O ATOM 479 CB SER A 32 2.900 2.786 10.114 1.00 1.49 C ATOM 480 OG SER A 32 2.090 1.631 10.194 1.00 1.76 O ATOM 0 H SER A 32 4.131 5.111 8.593 1.00 0.93 H new ATOM 0 HA SER A 32 3.192 2.488 7.944 1.00 1.11 H new ATOM 0 HB2 SER A 32 3.886 2.566 10.524 1.00 1.49 H new ATOM 0 HB3 SER A 32 2.467 3.575 10.730 1.00 1.49 H new ATOM 0 HG SER A 32 2.117 1.153 9.339 1.00 1.76 H new ATOM 486 N SER A 33 1.750 4.958 7.302 1.00 0.98 N ATOM 487 CA SER A 33 0.540 5.773 7.026 1.00 1.04 C ATOM 488 C SER A 33 -0.347 5.286 5.867 1.00 1.31 C ATOM 489 O SER A 33 -1.538 5.033 6.065 1.00 3.23 O ATOM 490 CB SER A 33 0.879 7.251 6.784 1.00 1.64 C ATOM 491 OG SER A 33 1.770 7.773 7.748 1.00 2.50 O ATOM 0 H SER A 33 2.576 5.239 6.774 1.00 0.98 H new ATOM 0 HA SER A 33 -0.040 5.650 7.941 1.00 1.04 H new ATOM 0 HB2 SER A 33 1.319 7.361 5.793 1.00 1.64 H new ATOM 0 HB3 SER A 33 -0.041 7.836 6.791 1.00 1.64 H new ATOM 0 HG SER A 33 2.638 7.951 7.329 1.00 2.50 H new ATOM 497 N CYS A 34 0.202 5.243 4.642 1.00 0.90 N ATOM 498 CA CYS A 34 -0.525 5.488 3.379 1.00 0.68 C ATOM 499 C CYS A 34 -1.322 6.817 3.378 1.00 1.12 C ATOM 500 O CYS A 34 -1.451 7.492 4.402 1.00 2.05 O ATOM 501 CB CYS A 34 -1.346 4.254 2.968 1.00 0.67 C ATOM 502 SG CYS A 34 -2.042 4.417 1.304 1.00 0.55 S ATOM 0 H CYS A 34 1.189 5.032 4.496 1.00 0.90 H new ATOM 0 HA CYS A 34 0.218 5.636 2.595 1.00 0.68 H new ATOM 0 HB2 CYS A 34 -0.712 3.368 3.010 1.00 0.67 H new ATOM 0 HB3 CYS A 34 -2.153 4.102 3.684 1.00 0.67 H new ATOM 507 N ILE A 35 -1.878 7.191 2.224 1.00 0.90 N ATOM 508 CA ILE A 35 -2.934 8.215 2.103 1.00 1.09 C ATOM 509 C ILE A 35 -4.176 7.704 1.349 1.00 0.97 C ATOM 510 O ILE A 35 -5.034 8.501 0.963 1.00 1.44 O ATOM 511 CB ILE A 35 -2.422 9.586 1.590 1.00 1.43 C ATOM 512 CG1 ILE A 35 -1.937 9.566 0.127 1.00 2.33 C ATOM 513 CG2 ILE A 35 -1.333 10.155 2.520 1.00 2.25 C ATOM 514 CD1 ILE A 35 -1.924 10.970 -0.496 1.00 3.28 C ATOM 0 H ILE A 35 -1.607 6.787 1.327 1.00 0.90 H new ATOM 0 HA ILE A 35 -3.265 8.411 3.123 1.00 1.09 H new ATOM 0 HB ILE A 35 -3.288 10.247 1.609 1.00 1.43 H new ATOM 0 HG12 ILE A 35 -0.934 9.141 0.084 1.00 2.33 H new ATOM 0 HG13 ILE A 35 -2.585 8.915 -0.460 1.00 2.33 H new ATOM 0 HG21 ILE A 35 -0.993 11.117 2.136 1.00 2.25 H new ATOM 0 HG22 ILE A 35 -1.743 10.289 3.521 1.00 2.25 H new ATOM 0 HG23 ILE A 35 -0.492 9.463 2.562 1.00 2.25 H new ATOM 0 HD11 ILE A 35 -1.576 10.907 -1.527 1.00 3.28 H new ATOM 0 HD12 ILE A 35 -2.932 11.385 -0.478 1.00 3.28 H new ATOM 0 HD13 ILE A 35 -1.256 11.615 0.074 1.00 3.28 H new ATOM 526 N THR A 36 -4.320 6.383 1.172 1.00 0.66 N ATOM 527 CA THR A 36 -5.482 5.771 0.493 1.00 0.90 C ATOM 528 C THR A 36 -6.115 4.566 1.205 1.00 0.81 C ATOM 529 O THR A 36 -7.312 4.353 1.008 1.00 1.05 O ATOM 530 CB THR A 36 -5.190 5.406 -0.986 1.00 1.24 C ATOM 531 OG1 THR A 36 -3.890 5.745 -1.443 1.00 1.29 O ATOM 532 CG2 THR A 36 -6.163 6.164 -1.889 1.00 2.23 C ATOM 0 H THR A 36 -3.633 5.702 1.496 1.00 0.66 H new ATOM 0 HA THR A 36 -6.223 6.569 0.534 1.00 0.90 H new ATOM 0 HB THR A 36 -5.292 4.322 -1.032 1.00 1.24 H new ATOM 0 HG1 THR A 36 -3.357 4.929 -1.548 1.00 1.29 H new ATOM 0 HG21 THR A 36 -5.964 5.912 -2.931 1.00 2.23 H new ATOM 0 HG22 THR A 36 -7.186 5.884 -1.637 1.00 2.23 H new ATOM 0 HG23 THR A 36 -6.034 7.237 -1.744 1.00 2.23 H new ATOM 540 N VAL A 37 -5.383 3.815 2.041 1.00 0.61 N ATOM 541 CA VAL A 37 -5.825 2.505 2.590 1.00 0.56 C ATOM 542 C VAL A 37 -5.922 2.486 4.129 1.00 0.57 C ATOM 543 O VAL A 37 -5.261 3.271 4.817 1.00 0.65 O ATOM 544 CB VAL A 37 -4.909 1.372 2.051 1.00 0.64 C ATOM 545 CG1 VAL A 37 -5.401 -0.039 2.413 1.00 1.81 C ATOM 546 CG2 VAL A 37 -4.816 1.423 0.516 1.00 1.96 C ATOM 0 H VAL A 37 -4.457 4.094 2.364 1.00 0.61 H new ATOM 0 HA VAL A 37 -6.843 2.333 2.242 1.00 0.56 H new ATOM 0 HB VAL A 37 -3.943 1.549 2.523 1.00 0.64 H new ATOM 0 HG11 VAL A 37 -4.714 -0.780 2.005 1.00 1.81 H new ATOM 0 HG12 VAL A 37 -5.444 -0.142 3.497 1.00 1.81 H new ATOM 0 HG13 VAL A 37 -6.395 -0.196 1.994 1.00 1.81 H new ATOM 0 HG21 VAL A 37 -4.169 0.620 0.164 1.00 1.96 H new ATOM 0 HG22 VAL A 37 -5.811 1.302 0.087 1.00 1.96 H new ATOM 0 HG23 VAL A 37 -4.402 2.383 0.208 1.00 1.96 H new ATOM 556 N GLU A 38 -6.765 1.591 4.666 1.00 0.61 N ATOM 557 CA GLU A 38 -6.949 1.312 6.102 1.00 0.74 C ATOM 558 C GLU A 38 -5.645 0.917 6.841 1.00 0.77 C ATOM 559 O GLU A 38 -5.031 -0.121 6.590 1.00 1.13 O ATOM 560 CB GLU A 38 -8.049 0.245 6.319 1.00 0.94 C ATOM 561 CG GLU A 38 -7.867 -1.053 5.521 1.00 2.24 C ATOM 562 CD GLU A 38 -8.676 -2.225 6.098 1.00 3.64 C ATOM 563 OE1 GLU A 38 -9.624 -2.718 5.441 1.00 4.90 O ATOM 564 OE2 GLU A 38 -8.340 -2.709 7.207 1.00 4.20 O ATOM 0 H GLU A 38 -7.368 1.012 4.082 1.00 0.61 H new ATOM 0 HA GLU A 38 -7.268 2.254 6.548 1.00 0.74 H new ATOM 0 HB2 GLU A 38 -8.089 -0.002 7.380 1.00 0.94 H new ATOM 0 HB3 GLU A 38 -9.013 0.682 6.057 1.00 0.94 H new ATOM 0 HG2 GLU A 38 -8.168 -0.884 4.487 1.00 2.24 H new ATOM 0 HG3 GLU A 38 -6.810 -1.320 5.506 1.00 2.24 H new ATOM 571 N SER A 39 -5.251 1.732 7.817 1.00 0.80 N ATOM 572 CA SER A 39 -3.970 1.678 8.541 1.00 0.93 C ATOM 573 C SER A 39 -4.050 0.925 9.890 1.00 1.23 C ATOM 574 O SER A 39 -5.159 0.595 10.337 1.00 1.55 O ATOM 575 CB SER A 39 -3.498 3.127 8.710 1.00 1.47 C ATOM 576 OG SER A 39 -4.439 3.859 9.469 1.00 2.38 O ATOM 0 H SER A 39 -5.846 2.492 8.147 1.00 0.80 H new ATOM 0 HA SER A 39 -3.249 1.097 7.965 1.00 0.93 H new ATOM 0 HB2 SER A 39 -2.527 3.146 9.204 1.00 1.47 H new ATOM 0 HB3 SER A 39 -3.367 3.591 7.733 1.00 1.47 H new ATOM 0 HG SER A 39 -4.128 4.783 9.573 1.00 2.38 H new ATOM 582 N PRO A 40 -2.918 0.614 10.571 1.00 1.33 N ATOM 583 CA PRO A 40 -1.507 0.786 10.170 1.00 1.20 C ATOM 584 C PRO A 40 -1.078 0.012 8.909 1.00 1.00 C ATOM 585 O PRO A 40 -1.594 -1.063 8.592 1.00 1.03 O ATOM 586 CB PRO A 40 -0.670 0.350 11.382 1.00 1.44 C ATOM 587 CG PRO A 40 -1.596 -0.589 12.142 1.00 1.80 C ATOM 588 CD PRO A 40 -2.951 0.070 11.925 1.00 1.77 C ATOM 0 HA PRO A 40 -1.355 1.828 9.891 1.00 1.20 H new ATOM 0 HB2 PRO A 40 0.247 -0.154 11.075 1.00 1.44 H new ATOM 0 HB3 PRO A 40 -0.376 1.203 11.993 1.00 1.44 H new ATOM 0 HG2 PRO A 40 -1.566 -1.604 11.745 1.00 1.80 H new ATOM 0 HG3 PRO A 40 -1.337 -0.653 13.199 1.00 1.80 H new ATOM 0 HD2 PRO A 40 -3.759 -0.653 12.036 1.00 1.77 H new ATOM 0 HD3 PRO A 40 -3.124 0.857 12.658 1.00 1.77 H new ATOM 596 N ILE A 41 -0.094 0.572 8.203 1.00 1.09 N ATOM 597 CA ILE A 41 0.469 0.074 6.933 1.00 1.21 C ATOM 598 C ILE A 41 1.927 -0.377 7.144 1.00 1.27 C ATOM 599 O ILE A 41 2.594 0.089 8.070 1.00 1.37 O ATOM 600 CB ILE A 41 0.339 1.170 5.842 1.00 1.54 C ATOM 601 CG1 ILE A 41 -1.093 1.745 5.732 1.00 2.88 C ATOM 602 CG2 ILE A 41 0.796 0.700 4.447 1.00 1.39 C ATOM 603 CD1 ILE A 41 -2.185 0.768 5.279 1.00 2.99 C ATOM 0 H ILE A 41 0.360 1.431 8.513 1.00 1.09 H new ATOM 0 HA ILE A 41 -0.089 -0.798 6.591 1.00 1.21 H new ATOM 0 HB ILE A 41 1.012 1.959 6.179 1.00 1.54 H new ATOM 0 HG12 ILE A 41 -1.376 2.147 6.705 1.00 2.88 H new ATOM 0 HG13 ILE A 41 -1.073 2.583 5.035 1.00 2.88 H new ATOM 0 HG21 ILE A 41 0.679 1.514 3.732 1.00 1.39 H new ATOM 0 HG22 ILE A 41 1.844 0.402 4.489 1.00 1.39 H new ATOM 0 HG23 ILE A 41 0.189 -0.149 4.132 1.00 1.39 H new ATOM 0 HD11 ILE A 41 -3.143 1.286 5.240 1.00 2.99 H new ATOM 0 HD12 ILE A 41 -1.940 0.382 4.289 1.00 2.99 H new ATOM 0 HD13 ILE A 41 -2.248 -0.060 5.985 1.00 2.99 H new ATOM 615 N SER A 42 2.444 -1.259 6.285 1.00 1.41 N ATOM 616 CA SER A 42 3.852 -1.693 6.285 1.00 1.56 C ATOM 617 C SER A 42 4.509 -1.492 4.911 1.00 1.15 C ATOM 618 O SER A 42 3.820 -1.373 3.902 1.00 1.13 O ATOM 619 CB SER A 42 3.931 -3.150 6.750 1.00 2.05 C ATOM 620 OG SER A 42 5.255 -3.468 7.131 1.00 2.84 O ATOM 0 H SER A 42 1.888 -1.703 5.554 1.00 1.41 H new ATOM 0 HA SER A 42 4.414 -1.072 6.982 1.00 1.56 H new ATOM 0 HB2 SER A 42 3.255 -3.309 7.590 1.00 2.05 H new ATOM 0 HB3 SER A 42 3.606 -3.814 5.949 1.00 2.05 H new ATOM 0 HG SER A 42 5.295 -4.401 7.428 1.00 2.84 H new ATOM 626 N GLU A 43 5.844 -1.465 4.841 1.00 1.11 N ATOM 627 CA GLU A 43 6.579 -1.234 3.585 1.00 0.96 C ATOM 628 C GLU A 43 6.468 -2.387 2.563 1.00 0.93 C ATOM 629 O GLU A 43 6.830 -2.206 1.398 1.00 1.03 O ATOM 630 CB GLU A 43 8.040 -0.848 3.888 1.00 1.27 C ATOM 631 CG GLU A 43 8.903 -1.952 4.524 1.00 1.46 C ATOM 632 CD GLU A 43 10.013 -2.427 3.581 1.00 1.88 C ATOM 633 OE1 GLU A 43 11.087 -1.781 3.504 1.00 2.79 O ATOM 634 OE2 GLU A 43 9.825 -3.448 2.879 1.00 2.80 O ATOM 0 H GLU A 43 6.449 -1.602 5.651 1.00 1.11 H new ATOM 0 HA GLU A 43 6.094 -0.395 3.087 1.00 0.96 H new ATOM 0 HB2 GLU A 43 8.513 -0.532 2.958 1.00 1.27 H new ATOM 0 HB3 GLU A 43 8.038 0.015 4.554 1.00 1.27 H new ATOM 0 HG2 GLU A 43 9.346 -1.579 5.447 1.00 1.46 H new ATOM 0 HG3 GLU A 43 8.270 -2.797 4.793 1.00 1.46 H new ATOM 641 N ASN A 44 5.932 -3.542 2.972 1.00 1.19 N ATOM 642 CA ASN A 44 5.544 -4.661 2.106 1.00 1.49 C ATOM 643 C ASN A 44 4.052 -4.631 1.723 1.00 1.74 C ATOM 644 O ASN A 44 3.207 -4.172 2.497 1.00 3.35 O ATOM 645 CB ASN A 44 5.943 -5.997 2.755 1.00 1.81 C ATOM 646 CG ASN A 44 5.419 -6.229 4.147 1.00 2.66 C ATOM 647 OD1 ASN A 44 4.290 -6.648 4.371 1.00 3.46 O ATOM 648 ND2 ASN A 44 6.262 -6.030 5.122 1.00 3.38 N ATOM 0 H ASN A 44 5.749 -3.731 3.958 1.00 1.19 H new ATOM 0 HA ASN A 44 6.090 -4.555 1.168 1.00 1.49 H new ATOM 0 HB2 ASN A 44 5.595 -6.808 2.116 1.00 1.81 H new ATOM 0 HB3 ASN A 44 7.031 -6.056 2.782 1.00 1.81 H new ATOM 0 HD21 ASN A 44 5.984 -6.224 6.084 1.00 3.38 H new ATOM 0 HD22 ASN A 44 7.199 -5.681 4.922 1.00 3.38 H new ATOM 655 N GLY A 45 3.733 -5.165 0.538 1.00 1.39 N ATOM 656 CA GLY A 45 2.394 -5.143 -0.070 1.00 1.52 C ATOM 657 C GLY A 45 2.165 -4.005 -1.078 1.00 1.20 C ATOM 658 O GLY A 45 2.942 -3.055 -1.146 1.00 2.90 O ATOM 0 H GLY A 45 4.422 -5.641 -0.045 1.00 1.39 H new ATOM 0 HA2 GLY A 45 2.222 -6.095 -0.572 1.00 1.52 H new ATOM 0 HA3 GLY A 45 1.651 -5.062 0.723 1.00 1.52 H new ATOM 662 N TRP A 46 1.125 -4.137 -1.903 1.00 1.53 N ATOM 663 CA TRP A 46 0.707 -3.209 -2.968 1.00 1.11 C ATOM 664 C TRP A 46 -0.823 -3.094 -2.995 1.00 1.06 C ATOM 665 O TRP A 46 -1.519 -4.076 -2.719 1.00 1.22 O ATOM 666 CB TRP A 46 1.213 -3.737 -4.324 1.00 1.01 C ATOM 667 CG TRP A 46 0.741 -3.040 -5.575 1.00 1.02 C ATOM 668 CD1 TRP A 46 1.382 -2.039 -6.222 1.00 1.16 C ATOM 669 CD2 TRP A 46 -0.457 -3.307 -6.375 1.00 1.05 C ATOM 670 NE1 TRP A 46 0.706 -1.723 -7.388 1.00 1.22 N ATOM 671 CE2 TRP A 46 -0.420 -2.498 -7.548 1.00 1.15 C ATOM 672 CE3 TRP A 46 -1.587 -4.138 -6.223 1.00 1.18 C ATOM 673 CZ2 TRP A 46 -1.402 -2.573 -8.550 1.00 1.27 C ATOM 674 CZ3 TRP A 46 -2.578 -4.228 -7.219 1.00 1.37 C ATOM 675 CH2 TRP A 46 -2.479 -3.458 -8.390 1.00 1.36 C ATOM 0 H TRP A 46 0.508 -4.947 -1.845 1.00 1.53 H new ATOM 0 HA TRP A 46 1.130 -2.223 -2.776 1.00 1.11 H new ATOM 0 HB2 TRP A 46 2.302 -3.700 -4.312 1.00 1.01 H new ATOM 0 HB3 TRP A 46 0.931 -4.787 -4.400 1.00 1.01 H new ATOM 0 HD1 TRP A 46 2.286 -1.558 -5.880 1.00 1.16 H new ATOM 0 HE1 TRP A 46 1.005 -1.005 -8.047 1.00 1.22 H new ATOM 0 HE3 TRP A 46 -1.695 -4.720 -5.320 1.00 1.18 H new ATOM 0 HZ2 TRP A 46 -1.329 -1.956 -9.434 1.00 1.27 H new ATOM 0 HZ3 TRP A 46 -3.419 -4.892 -7.082 1.00 1.37 H new ATOM 0 HH2 TRP A 46 -3.228 -3.547 -9.163 1.00 1.36 H new ATOM 686 N CYS A 47 -1.351 -1.933 -3.395 1.00 1.00 N ATOM 687 CA CYS A 47 -2.777 -1.721 -3.644 1.00 0.99 C ATOM 688 C CYS A 47 -3.044 -1.198 -5.063 1.00 0.90 C ATOM 689 O CYS A 47 -2.182 -0.597 -5.708 1.00 1.12 O ATOM 690 CB CYS A 47 -3.320 -0.749 -2.591 1.00 1.18 C ATOM 691 SG CYS A 47 -2.979 0.961 -3.045 1.00 1.18 S ATOM 0 H CYS A 47 -0.787 -1.099 -3.557 1.00 1.00 H new ATOM 0 HA CYS A 47 -3.292 -2.679 -3.567 1.00 0.99 H new ATOM 0 HB2 CYS A 47 -4.395 -0.891 -2.481 1.00 1.18 H new ATOM 0 HB3 CYS A 47 -2.869 -0.968 -1.623 1.00 1.18 H new ATOM 696 N ARG A 48 -4.294 -1.331 -5.520 1.00 1.09 N ATOM 697 CA ARG A 48 -4.766 -0.808 -6.816 1.00 1.20 C ATOM 698 C ARG A 48 -4.806 0.731 -6.878 1.00 1.44 C ATOM 699 O ARG A 48 -5.142 1.281 -7.933 1.00 1.60 O ATOM 700 CB ARG A 48 -6.131 -1.441 -7.163 1.00 1.41 C ATOM 701 CG ARG A 48 -6.046 -2.972 -7.321 1.00 1.65 C ATOM 702 CD ARG A 48 -7.400 -3.589 -7.689 1.00 2.35 C ATOM 703 NE ARG A 48 -7.295 -5.053 -7.843 1.00 3.18 N ATOM 704 CZ ARG A 48 -8.148 -5.848 -8.459 1.00 3.83 C ATOM 705 NH1 ARG A 48 -9.307 -5.455 -8.888 1.00 4.16 N ATOM 706 NH2 ARG A 48 -7.868 -7.097 -8.663 1.00 4.86 N ATOM 0 H ARG A 48 -5.022 -1.813 -4.993 1.00 1.09 H new ATOM 0 HA ARG A 48 -4.038 -1.097 -7.574 1.00 1.20 H new ATOM 0 HB2 ARG A 48 -6.850 -1.199 -6.381 1.00 1.41 H new ATOM 0 HB3 ARG A 48 -6.507 -1.003 -8.088 1.00 1.41 H new ATOM 0 HG2 ARG A 48 -5.315 -3.217 -8.092 1.00 1.65 H new ATOM 0 HG3 ARG A 48 -5.688 -3.413 -6.391 1.00 1.65 H new ATOM 0 HD2 ARG A 48 -8.132 -3.354 -6.916 1.00 2.35 H new ATOM 0 HD3 ARG A 48 -7.763 -3.148 -8.617 1.00 2.35 H new ATOM 0 HE ARG A 48 -6.475 -5.497 -7.429 1.00 3.18 H new ATOM 0 HH11 ARG A 48 -9.598 -4.487 -8.755 1.00 4.16 H new ATOM 0 HH12 ARG A 48 -9.927 -6.114 -9.358 1.00 4.16 H new ATOM 0 HH21 ARG A 48 -6.977 -7.478 -8.345 1.00 4.86 H new ATOM 0 HH22 ARG A 48 -8.539 -7.699 -9.141 1.00 4.86 H new ATOM 720 N LEU A 49 -4.474 1.427 -5.785 1.00 1.70 N ATOM 721 CA LEU A 49 -4.414 2.890 -5.661 1.00 2.08 C ATOM 722 C LEU A 49 -2.966 3.436 -5.657 1.00 2.58 C ATOM 723 O LEU A 49 -2.806 4.663 -5.699 1.00 3.18 O ATOM 724 CB LEU A 49 -5.191 3.340 -4.403 1.00 3.36 C ATOM 725 CG LEU A 49 -6.734 3.322 -4.442 1.00 4.80 C ATOM 726 CD1 LEU A 49 -7.300 4.265 -5.507 1.00 4.92 C ATOM 727 CD2 LEU A 49 -7.337 1.932 -4.650 1.00 6.30 C ATOM 0 H LEU A 49 -4.226 0.959 -4.913 1.00 1.70 H new ATOM 0 HA LEU A 49 -4.888 3.315 -6.546 1.00 2.08 H new ATOM 0 HB2 LEU A 49 -4.873 2.708 -3.574 1.00 3.36 H new ATOM 0 HB3 LEU A 49 -4.878 4.357 -4.166 1.00 3.36 H new ATOM 0 HG LEU A 49 -7.024 3.668 -3.450 1.00 4.80 H new ATOM 0 HD11 LEU A 49 -8.389 4.216 -5.495 1.00 4.92 H new ATOM 0 HD12 LEU A 49 -6.980 5.286 -5.296 1.00 4.92 H new ATOM 0 HD13 LEU A 49 -6.935 3.966 -6.489 1.00 4.92 H new ATOM 0 HD21 LEU A 49 -8.424 2.006 -4.665 1.00 6.30 H new ATOM 0 HD22 LEU A 49 -6.988 1.522 -5.598 1.00 6.30 H new ATOM 0 HD23 LEU A 49 -7.029 1.276 -3.835 1.00 6.30 H new ATOM 739 N TYR A 50 -1.948 2.558 -5.680 1.00 3.67 N ATOM 740 CA TYR A 50 -0.507 2.861 -5.767 1.00 4.98 C ATOM 741 C TYR A 50 -0.186 4.047 -6.691 1.00 4.62 C ATOM 742 O TYR A 50 -0.717 4.122 -7.810 1.00 4.88 O ATOM 743 CB TYR A 50 0.235 1.607 -6.284 1.00 6.46 C ATOM 744 CG TYR A 50 1.697 1.842 -6.644 1.00 7.74 C ATOM 745 CD1 TYR A 50 2.049 2.293 -7.934 1.00 8.99 C ATOM 746 CD2 TYR A 50 2.699 1.683 -5.669 1.00 8.18 C ATOM 747 CE1 TYR A 50 3.376 2.670 -8.217 1.00 10.51 C ATOM 748 CE2 TYR A 50 4.034 2.030 -5.959 1.00 9.75 C ATOM 749 CZ TYR A 50 4.368 2.561 -7.221 1.00 10.85 C ATOM 750 OH TYR A 50 5.636 2.972 -7.478 1.00 12.53 O ATOM 0 H TYR A 50 -2.120 1.554 -5.636 1.00 3.67 H new ATOM 0 HA TYR A 50 -0.178 3.141 -4.766 1.00 4.98 H new ATOM 0 HB2 TYR A 50 0.182 0.829 -5.522 1.00 6.46 H new ATOM 0 HB3 TYR A 50 -0.286 1.228 -7.163 1.00 6.46 H new ATOM 0 HD1 TYR A 50 1.297 2.349 -8.708 1.00 8.99 H new ATOM 0 HD2 TYR A 50 2.444 1.293 -4.694 1.00 8.18 H new ATOM 0 HE1 TYR A 50 3.634 3.043 -9.197 1.00 10.51 H new ATOM 0 HE2 TYR A 50 4.802 1.889 -5.213 1.00 9.75 H new ATOM 0 HH TYR A 50 6.070 3.237 -6.640 1.00 12.53 H new ATOM 760 N ALA A 51 0.734 4.920 -6.267 1.00 4.41 N ATOM 761 CA ALA A 51 1.216 6.050 -7.063 1.00 4.28 C ATOM 762 C ALA A 51 2.752 6.093 -7.158 1.00 4.89 C ATOM 763 O ALA A 51 3.452 6.079 -6.145 1.00 5.38 O ATOM 764 CB ALA A 51 0.642 7.352 -6.491 1.00 3.63 C ATOM 0 H ALA A 51 1.170 4.859 -5.347 1.00 4.41 H new ATOM 0 HA ALA A 51 0.864 5.924 -8.087 1.00 4.28 H new ATOM 0 HB1 ALA A 51 0.998 8.197 -7.081 1.00 3.63 H new ATOM 0 HB2 ALA A 51 -0.447 7.317 -6.528 1.00 3.63 H new ATOM 0 HB3 ALA A 51 0.966 7.469 -5.457 1.00 3.63 H new ATOM 770 N GLY A 52 3.271 6.210 -8.383 1.00 5.27 N ATOM 771 CA GLY A 52 4.679 6.454 -8.671 1.00 5.82 C ATOM 772 C GLY A 52 5.146 7.866 -8.298 1.00 4.91 C ATOM 773 O GLY A 52 4.370 8.720 -7.856 1.00 4.96 O ATOM 0 H GLY A 52 2.701 6.134 -9.226 1.00 5.27 H new ATOM 0 HA2 GLY A 52 5.283 5.726 -8.130 1.00 5.82 H new ATOM 0 HA3 GLY A 52 4.858 6.290 -9.734 1.00 5.82 H new ATOM 777 N LYS A 53 6.440 8.123 -8.487 1.00 4.79 N ATOM 778 CA LYS A 53 7.130 9.355 -8.131 1.00 4.47 C ATOM 779 C LYS A 53 6.762 10.477 -9.104 1.00 4.83 C ATOM 780 O LYS A 53 6.801 10.325 -10.330 1.00 5.29 O ATOM 781 CB LYS A 53 8.649 9.108 -8.047 1.00 4.96 C ATOM 782 CG LYS A 53 9.149 8.681 -6.659 1.00 5.39 C ATOM 783 CD LYS A 53 8.772 7.240 -6.292 1.00 6.42 C ATOM 784 CE LYS A 53 9.567 6.195 -7.082 1.00 7.46 C ATOM 785 NZ LYS A 53 9.277 4.813 -6.635 1.00 8.47 N ATOM 0 H LYS A 53 7.065 7.440 -8.915 1.00 4.79 H new ATOM 0 HA LYS A 53 6.806 9.682 -7.143 1.00 4.47 H new ATOM 0 HB2 LYS A 53 8.920 8.338 -8.769 1.00 4.96 H new ATOM 0 HB3 LYS A 53 9.169 10.019 -8.342 1.00 4.96 H new ATOM 0 HG2 LYS A 53 10.233 8.785 -6.624 1.00 5.39 H new ATOM 0 HG3 LYS A 53 8.739 9.358 -5.909 1.00 5.39 H new ATOM 0 HD2 LYS A 53 8.939 7.086 -5.226 1.00 6.42 H new ATOM 0 HD3 LYS A 53 7.707 7.091 -6.472 1.00 6.42 H new ATOM 0 HE2 LYS A 53 9.332 6.288 -8.142 1.00 7.46 H new ATOM 0 HE3 LYS A 53 10.633 6.394 -6.973 1.00 7.46 H new ATOM 0 HZ1 LYS A 53 9.223 4.185 -7.462 1.00 8.47 H new ATOM 0 HZ2 LYS A 53 10.035 4.487 -6.002 1.00 8.47 H new ATOM 0 HZ3 LYS A 53 8.370 4.796 -6.127 1.00 8.47 H new ATOM 799 N ALA A 54 6.415 11.596 -8.486 1.00 5.62 N ATOM 800 CA ALA A 54 5.818 12.815 -9.051 1.00 6.88 C ATOM 801 C ALA A 54 4.534 12.559 -9.866 1.00 7.26 C ATOM 802 O ALA A 54 4.526 12.665 -11.117 1.00 7.80 O ATOM 803 CB ALA A 54 6.904 13.652 -9.743 1.00 7.81 C ATOM 0 H ALA A 54 6.554 11.691 -7.480 1.00 5.62 H new ATOM 0 HA ALA A 54 5.434 13.431 -8.238 1.00 6.88 H new ATOM 0 HB1 ALA A 54 6.457 14.554 -10.160 1.00 7.81 H new ATOM 0 HB2 ALA A 54 7.669 13.928 -9.017 1.00 7.81 H new ATOM 0 HB3 ALA A 54 7.358 13.068 -10.544 1.00 7.81 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 -0.806 3.108 -0.004 1.00 0.50 FE HETATM 811 FE2 SF4 A 101 0.650 3.205 -2.052 1.00 0.75 FE HETATM 812 FE3 SF4 A 101 0.683 1.268 -0.409 1.00 0.58 FE HETATM 813 FE4 SF4 A 101 -1.145 1.556 -1.969 1.00 0.84 FE HETATM 814 S1 SF4 A 101 0.885 1.038 -2.655 1.00 0.91 S HETATM 815 S2 SF4 A 101 -1.366 0.936 0.197 1.00 0.73 S HETATM 816 S3 SF4 A 101 -1.452 3.777 -2.080 1.00 0.82 S HETATM 817 S4 SF4 A 101 1.383 3.328 0.111 1.00 0.57 S