USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 312 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 HIS : no HD1:sc= -0.0263 X(o=-0.026,f=-0.27) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 145:sc= 0 (180deg=-0.0589) USER MOD Set 2.2: A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.0752 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0891 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 107:sc= 0.262 USER MOD Single : A 8 THR OG1 : rot 106:sc= 0.9 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -160:sc=-0.00624 (180deg=-0.894!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0956 X(o=-0.096,f=-0.099) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 33 GLN : amide:sc= -3.04! C(o=-3!,f=-9.3!) USER MOD Single : A 36 THR OG1 : rot -48:sc= 0.889 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.725 USER MOD Single : A 44 SER OG : rot 39:sc= 0.776 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.095 -5.501 -7.412 1.00 0.00 N ATOM 2 CA GLY A 1 -15.678 -4.289 -6.867 1.00 0.00 C ATOM 3 C GLY A 1 -16.765 -4.574 -5.851 1.00 0.00 C ATOM 4 O GLY A 1 -16.890 -5.698 -5.364 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.066 -5.490 -7.261 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.506 -6.329 -6.935 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.295 -5.554 -8.431 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.895 -3.692 -6.399 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.092 -3.692 -7.679 1.00 0.00 H new ATOM 8 N SER A 2 -17.553 -3.554 -5.527 1.00 0.00 N ATOM 9 CA SER A 2 -18.632 -3.699 -4.557 1.00 0.00 C ATOM 10 C SER A 2 -19.743 -2.687 -4.825 1.00 0.00 C ATOM 11 O SER A 2 -19.546 -1.709 -5.546 1.00 0.00 O ATOM 12 CB SER A 2 -18.096 -3.520 -3.136 1.00 0.00 C ATOM 13 OG SER A 2 -17.068 -4.455 -2.857 1.00 0.00 O ATOM 0 H SER A 2 -17.464 -2.618 -5.922 1.00 0.00 H new ATOM 0 HA SER A 2 -19.046 -4.702 -4.658 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.713 -2.507 -3.013 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.908 -3.643 -2.419 1.00 0.00 H new ATOM 0 HG SER A 2 -16.741 -4.319 -1.943 1.00 0.00 H new ATOM 19 N SER A 3 -20.910 -2.931 -4.239 1.00 0.00 N ATOM 20 CA SER A 3 -22.055 -2.045 -4.416 1.00 0.00 C ATOM 21 C SER A 3 -22.302 -1.219 -3.158 1.00 0.00 C ATOM 22 O SER A 3 -22.875 -1.706 -2.184 1.00 0.00 O ATOM 23 CB SER A 3 -23.305 -2.855 -4.762 1.00 0.00 C ATOM 24 OG SER A 3 -24.317 -2.025 -5.307 1.00 0.00 O ATOM 0 H SER A 3 -21.088 -3.735 -3.637 1.00 0.00 H new ATOM 0 HA SER A 3 -21.833 -1.365 -5.238 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.049 -3.638 -5.476 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.680 -3.351 -3.867 1.00 0.00 H new ATOM 0 HG SER A 3 -25.105 -2.567 -5.521 1.00 0.00 H new ATOM 30 N GLY A 4 -21.865 0.037 -3.186 1.00 0.00 N ATOM 31 CA GLY A 4 -22.047 0.912 -2.043 1.00 0.00 C ATOM 32 C GLY A 4 -21.545 2.318 -2.303 1.00 0.00 C ATOM 33 O GLY A 4 -22.324 3.210 -2.641 1.00 0.00 O ATOM 0 H GLY A 4 -21.388 0.464 -3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.105 0.950 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.522 0.495 -1.183 1.00 0.00 H new ATOM 37 N SER A 5 -20.241 2.518 -2.143 1.00 0.00 N ATOM 38 CA SER A 5 -19.637 3.828 -2.358 1.00 0.00 C ATOM 39 C SER A 5 -18.838 3.851 -3.658 1.00 0.00 C ATOM 40 O SER A 5 -17.745 4.415 -3.718 1.00 0.00 O ATOM 41 CB SER A 5 -18.729 4.193 -1.182 1.00 0.00 C ATOM 42 OG SER A 5 -17.687 3.246 -1.028 1.00 0.00 O ATOM 0 H SER A 5 -19.583 1.790 -1.865 1.00 0.00 H new ATOM 0 HA SER A 5 -20.439 4.563 -2.431 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.303 5.184 -1.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.318 4.243 -0.266 1.00 0.00 H new ATOM 0 HG SER A 5 -17.120 3.503 -0.271 1.00 0.00 H new ATOM 48 N SER A 6 -19.391 3.233 -4.696 1.00 0.00 N ATOM 49 CA SER A 6 -18.729 3.178 -5.994 1.00 0.00 C ATOM 50 C SER A 6 -18.731 4.549 -6.663 1.00 0.00 C ATOM 51 O SER A 6 -19.555 5.406 -6.346 1.00 0.00 O ATOM 52 CB SER A 6 -19.419 2.156 -6.900 1.00 0.00 C ATOM 53 OG SER A 6 -18.858 0.865 -6.732 1.00 0.00 O ATOM 0 H SER A 6 -20.296 2.763 -4.664 1.00 0.00 H new ATOM 0 HA SER A 6 -17.695 2.872 -5.834 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.485 2.125 -6.673 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.323 2.465 -7.941 1.00 0.00 H new ATOM 0 HG SER A 6 -19.488 0.296 -6.243 1.00 0.00 H new ATOM 59 N GLY A 7 -17.801 4.749 -7.593 1.00 0.00 N ATOM 60 CA GLY A 7 -17.712 6.018 -8.292 1.00 0.00 C ATOM 61 C GLY A 7 -17.407 7.174 -7.360 1.00 0.00 C ATOM 62 O GLY A 7 -18.194 8.114 -7.245 1.00 0.00 O ATOM 0 H GLY A 7 -17.108 4.055 -7.874 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.935 5.956 -9.054 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.652 6.211 -8.809 1.00 0.00 H new ATOM 66 N THR A 8 -16.261 7.105 -6.690 1.00 0.00 N ATOM 67 CA THR A 8 -15.855 8.152 -5.761 1.00 0.00 C ATOM 68 C THR A 8 -14.491 8.720 -6.136 1.00 0.00 C ATOM 69 O THR A 8 -14.318 9.935 -6.231 1.00 0.00 O ATOM 70 CB THR A 8 -15.801 7.629 -4.314 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.088 7.140 -3.921 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.357 8.726 -3.358 1.00 0.00 C ATOM 0 H THR A 8 -15.598 6.335 -6.774 1.00 0.00 H new ATOM 0 HA THR A 8 -16.604 8.941 -5.826 1.00 0.00 H new ATOM 0 HB THR A 8 -15.076 6.816 -4.272 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.076 6.160 -3.909 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.326 8.333 -2.342 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.364 9.076 -3.642 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.062 9.556 -3.405 1.00 0.00 H new ATOM 80 N GLY A 9 -13.523 7.833 -6.347 1.00 0.00 N ATOM 81 CA GLY A 9 -12.186 8.266 -6.709 1.00 0.00 C ATOM 82 C GLY A 9 -11.128 7.736 -5.762 1.00 0.00 C ATOM 83 O GLY A 9 -10.281 8.489 -5.283 1.00 0.00 O ATOM 0 H GLY A 9 -13.641 6.823 -6.274 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.962 7.933 -7.722 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.150 9.355 -6.716 1.00 0.00 H new ATOM 87 N GLU A 10 -11.178 6.435 -5.490 1.00 0.00 N ATOM 88 CA GLU A 10 -10.217 5.806 -4.591 1.00 0.00 C ATOM 89 C GLU A 10 -8.807 6.325 -4.853 1.00 0.00 C ATOM 90 O GLU A 10 -8.521 6.871 -5.919 1.00 0.00 O ATOM 91 CB GLU A 10 -10.252 4.285 -4.756 1.00 0.00 C ATOM 92 CG GLU A 10 -11.353 3.611 -3.955 1.00 0.00 C ATOM 93 CD GLU A 10 -12.663 3.533 -4.715 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.683 2.913 -5.800 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.667 4.092 -4.227 1.00 0.00 O ATOM 0 H GLU A 10 -11.873 5.797 -5.879 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.494 6.060 -3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.383 4.045 -5.811 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.289 3.873 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.035 2.605 -3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.508 4.159 -3.026 1.00 0.00 H new ATOM 102 N LYS A 11 -7.927 6.152 -3.872 1.00 0.00 N ATOM 103 CA LYS A 11 -6.545 6.601 -3.994 1.00 0.00 C ATOM 104 C LYS A 11 -6.040 6.423 -5.422 1.00 0.00 C ATOM 105 O LYS A 11 -6.518 5.574 -6.175 1.00 0.00 O ATOM 106 CB LYS A 11 -5.649 5.828 -3.025 1.00 0.00 C ATOM 107 CG LYS A 11 -5.674 6.373 -1.607 1.00 0.00 C ATOM 108 CD LYS A 11 -6.839 5.805 -0.812 1.00 0.00 C ATOM 109 CE LYS A 11 -6.511 5.716 0.670 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.575 4.596 0.965 1.00 0.00 N ATOM 0 H LYS A 11 -8.147 5.703 -2.983 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.510 7.661 -3.744 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.961 4.784 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.624 5.849 -3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.737 6.129 -1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.747 7.460 -1.635 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.718 6.433 -0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.090 4.814 -1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.069 6.656 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.431 5.579 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.936 4.872 1.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.118 3.755 1.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.017 4.377 0.115 1.00 0.00 H new ATOM 124 N PRO A 12 -5.049 7.242 -5.806 1.00 0.00 N ATOM 125 CA PRO A 12 -4.456 7.192 -7.146 1.00 0.00 C ATOM 126 C PRO A 12 -3.631 5.929 -7.368 1.00 0.00 C ATOM 127 O PRO A 12 -3.312 5.577 -8.504 1.00 0.00 O ATOM 128 CB PRO A 12 -3.557 8.431 -7.182 1.00 0.00 C ATOM 129 CG PRO A 12 -3.224 8.699 -5.755 1.00 0.00 C ATOM 130 CD PRO A 12 -4.431 8.278 -4.962 1.00 0.00 C ATOM 0 HA PRO A 12 -5.216 7.176 -7.928 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.658 8.251 -7.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.070 9.279 -7.635 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.341 8.139 -5.448 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.002 9.755 -5.598 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.152 7.886 -3.984 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.110 9.113 -4.789 1.00 0.00 H new ATOM 138 N TYR A 13 -3.289 5.252 -6.278 1.00 0.00 N ATOM 139 CA TYR A 13 -2.499 4.029 -6.355 1.00 0.00 C ATOM 140 C TYR A 13 -3.240 2.861 -5.711 1.00 0.00 C ATOM 141 O TYR A 13 -3.376 2.796 -4.490 1.00 0.00 O ATOM 142 CB TYR A 13 -1.146 4.227 -5.670 1.00 0.00 C ATOM 143 CG TYR A 13 -0.471 5.532 -6.030 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.255 5.659 -7.208 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.558 6.636 -5.192 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.874 6.849 -7.540 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.056 7.830 -5.516 1.00 0.00 C ATOM 148 CZ TYR A 13 0.771 7.931 -6.692 1.00 0.00 C ATOM 149 OH TYR A 13 1.386 9.119 -7.018 1.00 0.00 O ATOM 0 H TYR A 13 -3.546 5.529 -5.331 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.336 3.798 -7.408 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.285 4.185 -4.590 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.488 3.401 -5.938 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.337 4.814 -7.875 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.116 6.560 -4.270 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.435 6.931 -8.459 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.023 8.679 -4.853 1.00 0.00 H new ATOM 0 HH TYR A 13 1.215 9.780 -6.315 1.00 0.00 H new ATOM 159 N GLU A 14 -3.717 1.940 -6.544 1.00 0.00 N ATOM 160 CA GLU A 14 -4.444 0.774 -6.057 1.00 0.00 C ATOM 161 C GLU A 14 -3.822 -0.515 -6.584 1.00 0.00 C ATOM 162 O GLU A 14 -3.688 -0.704 -7.794 1.00 0.00 O ATOM 163 CB GLU A 14 -5.914 0.852 -6.474 1.00 0.00 C ATOM 164 CG GLU A 14 -6.827 -0.048 -5.657 1.00 0.00 C ATOM 165 CD GLU A 14 -8.286 0.093 -6.048 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.559 0.377 -7.233 1.00 0.00 O ATOM 167 OE2 GLU A 14 -9.154 -0.082 -5.168 1.00 0.00 O ATOM 0 H GLU A 14 -3.613 1.979 -7.558 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.382 0.768 -4.969 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.255 1.883 -6.380 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.999 0.582 -7.527 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.519 -1.086 -5.786 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.713 0.189 -4.599 1.00 0.00 H new ATOM 174 N CYS A 15 -3.443 -1.400 -5.669 1.00 0.00 N ATOM 175 CA CYS A 15 -2.833 -2.672 -6.039 1.00 0.00 C ATOM 176 C CYS A 15 -3.829 -3.554 -6.787 1.00 0.00 C ATOM 177 O CYS A 15 -5.037 -3.471 -6.566 1.00 0.00 O ATOM 178 CB CYS A 15 -2.325 -3.400 -4.794 1.00 0.00 C ATOM 179 SG CYS A 15 -1.384 -4.918 -5.152 1.00 0.00 S ATOM 0 H CYS A 15 -3.548 -1.260 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.990 -2.465 -6.698 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.694 -2.721 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.176 -3.653 -4.162 1.00 0.00 H new ATOM 184 N SER A 16 -3.312 -4.399 -7.674 1.00 0.00 N ATOM 185 CA SER A 16 -4.154 -5.295 -8.458 1.00 0.00 C ATOM 186 C SER A 16 -4.059 -6.725 -7.936 1.00 0.00 C ATOM 187 O SER A 16 -5.001 -7.509 -8.065 1.00 0.00 O ATOM 188 CB SER A 16 -3.750 -5.250 -9.932 1.00 0.00 C ATOM 189 OG SER A 16 -4.460 -4.239 -10.626 1.00 0.00 O ATOM 0 H SER A 16 -2.314 -4.482 -7.867 1.00 0.00 H new ATOM 0 HA SER A 16 -5.187 -4.960 -8.362 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.679 -5.067 -10.013 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.944 -6.218 -10.395 1.00 0.00 H new ATOM 0 HG SER A 16 -4.182 -4.230 -11.566 1.00 0.00 H new ATOM 195 N ILE A 17 -2.917 -7.058 -7.345 1.00 0.00 N ATOM 196 CA ILE A 17 -2.698 -8.393 -6.802 1.00 0.00 C ATOM 197 C ILE A 17 -3.693 -8.704 -5.689 1.00 0.00 C ATOM 198 O ILE A 17 -4.401 -9.710 -5.737 1.00 0.00 O ATOM 199 CB ILE A 17 -1.267 -8.552 -6.256 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.247 -8.403 -7.386 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.110 -9.899 -5.567 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.133 -8.010 -6.907 1.00 0.00 C ATOM 0 H ILE A 17 -2.128 -6.421 -7.230 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.844 -9.095 -7.623 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.085 -7.767 -5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.179 -9.345 -7.930 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.605 -7.653 -8.091 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.093 -9.997 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.816 -9.969 -4.739 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.308 -10.698 -6.281 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.804 -7.923 -7.762 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.079 -7.053 -6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.512 -8.771 -6.225 1.00 0.00 H new ATOM 214 N CYS A 18 -3.742 -7.832 -4.687 1.00 0.00 N ATOM 215 CA CYS A 18 -4.651 -8.010 -3.561 1.00 0.00 C ATOM 216 C CYS A 18 -5.858 -7.085 -3.684 1.00 0.00 C ATOM 217 O CYS A 18 -6.994 -7.495 -3.451 1.00 0.00 O ATOM 218 CB CYS A 18 -3.922 -7.743 -2.243 1.00 0.00 C ATOM 219 SG CYS A 18 -3.089 -6.124 -2.169 1.00 0.00 S ATOM 0 H CYS A 18 -3.162 -6.995 -4.632 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.004 -9.041 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.638 -7.809 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.183 -8.528 -2.084 1.00 0.00 H new ATOM 224 N GLY A 19 -5.602 -5.833 -4.053 1.00 0.00 N ATOM 225 CA GLY A 19 -6.677 -4.869 -4.201 1.00 0.00 C ATOM 226 C GLY A 19 -6.583 -3.737 -3.197 1.00 0.00 C ATOM 227 O GLY A 19 -7.516 -2.948 -3.049 1.00 0.00 O ATOM 0 H GLY A 19 -4.670 -5.470 -4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.656 -4.458 -5.210 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.635 -5.376 -4.083 1.00 0.00 H new ATOM 231 N LYS A 20 -5.452 -3.657 -2.503 1.00 0.00 N ATOM 232 CA LYS A 20 -5.238 -2.613 -1.507 1.00 0.00 C ATOM 233 C LYS A 20 -5.079 -1.250 -2.172 1.00 0.00 C ATOM 234 O LYS A 20 -5.016 -1.150 -3.398 1.00 0.00 O ATOM 235 CB LYS A 20 -3.999 -2.930 -0.666 1.00 0.00 C ATOM 236 CG LYS A 20 -4.277 -3.867 0.496 1.00 0.00 C ATOM 237 CD LYS A 20 -3.093 -3.943 1.446 1.00 0.00 C ATOM 238 CE LYS A 20 -3.187 -2.891 2.540 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.009 -1.514 2.001 1.00 0.00 N ATOM 0 H LYS A 20 -4.670 -4.302 -2.612 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.113 -2.580 -0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.239 -3.376 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.584 -1.999 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.158 -3.524 1.038 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.504 -4.863 0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.050 -4.935 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.167 -3.806 0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.156 -2.966 3.033 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.428 -3.086 3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.742 -0.871 2.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.260 -1.518 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.900 -1.191 1.573 1.00 0.00 H new ATOM 253 N SER A 21 -5.014 -0.203 -1.357 1.00 0.00 N ATOM 254 CA SER A 21 -4.865 1.155 -1.867 1.00 0.00 C ATOM 255 C SER A 21 -3.866 1.945 -1.026 1.00 0.00 C ATOM 256 O SER A 21 -3.746 1.730 0.180 1.00 0.00 O ATOM 257 CB SER A 21 -6.217 1.870 -1.878 1.00 0.00 C ATOM 258 OG SER A 21 -6.872 1.742 -0.628 1.00 0.00 O ATOM 0 H SER A 21 -5.062 -0.269 -0.340 1.00 0.00 H new ATOM 0 HA SER A 21 -4.486 1.094 -2.887 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.072 2.925 -2.110 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.845 1.454 -2.666 1.00 0.00 H new ATOM 0 HG SER A 21 -7.733 2.209 -0.660 1.00 0.00 H new ATOM 264 N PHE A 22 -3.151 2.860 -1.672 1.00 0.00 N ATOM 265 CA PHE A 22 -2.162 3.682 -0.985 1.00 0.00 C ATOM 266 C PHE A 22 -2.187 5.115 -1.509 1.00 0.00 C ATOM 267 O PHE A 22 -2.306 5.347 -2.712 1.00 0.00 O ATOM 268 CB PHE A 22 -0.763 3.087 -1.161 1.00 0.00 C ATOM 269 CG PHE A 22 -0.672 1.642 -0.763 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.173 0.649 -1.590 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.084 1.276 0.437 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.090 -0.682 -1.227 1.00 0.00 C ATOM 273 CE2 PHE A 22 0.002 -0.054 0.805 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.503 -1.034 -0.027 1.00 0.00 C ATOM 0 H PHE A 22 -3.238 3.051 -2.670 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.412 3.697 0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.463 3.188 -2.204 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.054 3.664 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.634 0.918 -2.529 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.312 2.038 1.092 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.484 -1.446 -1.881 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.464 -0.326 1.743 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.439 -2.073 0.260 1.00 0.00 H new ATOM 284 N THR A 23 -2.076 6.075 -0.595 1.00 0.00 N ATOM 285 CA THR A 23 -2.088 7.485 -0.963 1.00 0.00 C ATOM 286 C THR A 23 -0.700 7.955 -1.383 1.00 0.00 C ATOM 287 O THR A 23 -0.546 9.033 -1.958 1.00 0.00 O ATOM 288 CB THR A 23 -2.585 8.364 0.200 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.685 8.264 1.309 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.982 7.948 0.634 1.00 0.00 C ATOM 0 H THR A 23 -1.977 5.901 0.405 1.00 0.00 H new ATOM 0 HA THR A 23 -2.773 7.587 -1.805 1.00 0.00 H new ATOM 0 HB THR A 23 -2.622 9.397 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.007 8.827 2.044 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.312 8.583 1.456 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.670 8.054 -0.205 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.967 6.909 0.962 1.00 0.00 H new ATOM 298 N LYS A 24 0.309 7.140 -1.095 1.00 0.00 N ATOM 299 CA LYS A 24 1.685 7.471 -1.444 1.00 0.00 C ATOM 300 C LYS A 24 2.291 6.398 -2.344 1.00 0.00 C ATOM 301 O LYS A 24 2.517 5.267 -1.914 1.00 0.00 O ATOM 302 CB LYS A 24 2.531 7.627 -0.179 1.00 0.00 C ATOM 303 CG LYS A 24 2.481 9.022 0.419 1.00 0.00 C ATOM 304 CD LYS A 24 3.762 9.357 1.164 1.00 0.00 C ATOM 305 CE LYS A 24 3.508 10.341 2.295 1.00 0.00 C ATOM 306 NZ LYS A 24 3.551 11.752 1.823 1.00 0.00 N ATOM 0 H LYS A 24 0.199 6.244 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 24 1.678 8.416 -1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.190 6.909 0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.566 7.378 -0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.319 9.753 -0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.633 9.096 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.199 8.443 1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.488 9.779 0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.535 10.137 2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.254 10.197 3.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.373 12.391 2.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.488 11.955 1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.822 11.897 1.096 1.00 0.00 H new ATOM 320 N LYS A 25 2.552 6.761 -3.596 1.00 0.00 N ATOM 321 CA LYS A 25 3.134 5.832 -4.556 1.00 0.00 C ATOM 322 C LYS A 25 4.172 4.936 -3.887 1.00 0.00 C ATOM 323 O LYS A 25 4.077 3.710 -3.945 1.00 0.00 O ATOM 324 CB LYS A 25 3.778 6.599 -5.714 1.00 0.00 C ATOM 325 CG LYS A 25 4.513 5.708 -6.700 1.00 0.00 C ATOM 326 CD LYS A 25 4.860 6.456 -7.976 1.00 0.00 C ATOM 327 CE LYS A 25 6.056 7.374 -7.777 1.00 0.00 C ATOM 328 NZ LYS A 25 7.346 6.642 -7.910 1.00 0.00 N ATOM 0 H LYS A 25 2.369 7.693 -3.969 1.00 0.00 H new ATOM 0 HA LYS A 25 2.333 5.203 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.005 7.154 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.476 7.332 -5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.426 5.329 -6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.895 4.843 -6.941 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.077 5.742 -8.770 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.000 7.042 -8.300 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.020 8.181 -8.508 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.000 7.835 -6.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.136 7.303 -7.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.392 5.888 -7.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.411 6.224 -8.860 1.00 0.00 H new ATOM 342 N SER A 26 5.161 5.556 -3.251 1.00 0.00 N ATOM 343 CA SER A 26 6.217 4.815 -2.573 1.00 0.00 C ATOM 344 C SER A 26 5.638 3.650 -1.776 1.00 0.00 C ATOM 345 O SER A 26 6.072 2.508 -1.923 1.00 0.00 O ATOM 346 CB SER A 26 7.003 5.741 -1.643 1.00 0.00 C ATOM 347 OG SER A 26 7.806 6.645 -2.383 1.00 0.00 O ATOM 0 H SER A 26 5.253 6.570 -3.191 1.00 0.00 H new ATOM 0 HA SER A 26 6.890 4.416 -3.332 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.312 6.298 -1.010 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.634 5.147 -0.981 1.00 0.00 H new ATOM 0 HG SER A 26 8.297 7.227 -1.766 1.00 0.00 H new ATOM 353 N GLN A 27 4.654 3.948 -0.934 1.00 0.00 N ATOM 354 CA GLN A 27 4.015 2.925 -0.113 1.00 0.00 C ATOM 355 C GLN A 27 3.658 1.701 -0.950 1.00 0.00 C ATOM 356 O GLN A 27 3.955 0.568 -0.570 1.00 0.00 O ATOM 357 CB GLN A 27 2.758 3.488 0.552 1.00 0.00 C ATOM 358 CG GLN A 27 3.043 4.598 1.551 1.00 0.00 C ATOM 359 CD GLN A 27 3.839 4.115 2.748 1.00 0.00 C ATOM 360 OE1 GLN A 27 3.450 3.162 3.423 1.00 0.00 O ATOM 361 NE2 GLN A 27 4.961 4.773 3.018 1.00 0.00 N ATOM 0 H GLN A 27 4.282 4.888 -0.802 1.00 0.00 H new ATOM 0 HA GLN A 27 4.721 2.620 0.660 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.088 3.868 -0.219 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.233 2.679 1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.592 5.398 1.053 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.100 5.024 1.894 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.246 5.558 2.432 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.538 4.494 3.812 1.00 0.00 H new ATOM 370 N LEU A 28 3.018 1.937 -2.090 1.00 0.00 N ATOM 371 CA LEU A 28 2.619 0.853 -2.982 1.00 0.00 C ATOM 372 C LEU A 28 3.835 0.061 -3.454 1.00 0.00 C ATOM 373 O LEU A 28 3.855 -1.168 -3.382 1.00 0.00 O ATOM 374 CB LEU A 28 1.859 1.410 -4.186 1.00 0.00 C ATOM 375 CG LEU A 28 1.367 0.381 -5.204 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.302 -0.513 -4.587 1.00 0.00 C ATOM 377 CD2 LEU A 28 0.829 1.075 -6.447 1.00 0.00 C ATOM 0 H LEU A 28 2.764 2.869 -2.419 1.00 0.00 H new ATOM 0 HA LEU A 28 1.964 0.181 -2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.998 1.969 -3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.505 2.121 -4.701 1.00 0.00 H new ATOM 0 HG LEU A 28 2.211 -0.243 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.036 -1.239 -5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.720 -1.038 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.542 0.096 -4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.483 0.327 -7.161 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.002 1.724 -6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.620 1.672 -6.902 1.00 0.00 H new ATOM 389 N HIS A 29 4.848 0.774 -3.936 1.00 0.00 N ATOM 390 CA HIS A 29 6.069 0.139 -4.418 1.00 0.00 C ATOM 391 C HIS A 29 6.579 -0.890 -3.413 1.00 0.00 C ATOM 392 O HIS A 29 6.794 -2.053 -3.754 1.00 0.00 O ATOM 393 CB HIS A 29 7.147 1.190 -4.682 1.00 0.00 C ATOM 394 CG HIS A 29 6.923 1.976 -5.937 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.953 2.496 -6.693 1.00 0.00 N ATOM 396 CD2 HIS A 29 5.779 2.327 -6.569 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.452 3.135 -7.735 1.00 0.00 C ATOM 398 NE2 HIS A 29 6.135 3.047 -7.684 1.00 0.00 N ATOM 0 H HIS A 29 4.847 1.792 -4.003 1.00 0.00 H new ATOM 0 HA HIS A 29 5.838 -0.374 -5.351 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.189 1.876 -3.836 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.117 0.697 -4.740 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.774 2.086 -6.256 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.022 3.643 -8.499 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.487 3.448 -8.362 1.00 0.00 H new ATOM 406 N VAL A 30 6.772 -0.452 -2.173 1.00 0.00 N ATOM 407 CA VAL A 30 7.257 -1.335 -1.118 1.00 0.00 C ATOM 408 C VAL A 30 6.249 -2.438 -0.817 1.00 0.00 C ATOM 409 O VAL A 30 6.616 -3.602 -0.656 1.00 0.00 O ATOM 410 CB VAL A 30 7.548 -0.553 0.177 1.00 0.00 C ATOM 411 CG1 VAL A 30 8.014 -1.496 1.276 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.582 0.533 -0.078 1.00 0.00 C ATOM 0 H VAL A 30 6.600 0.508 -1.874 1.00 0.00 H new ATOM 0 HA VAL A 30 8.183 -1.783 -1.480 1.00 0.00 H new ATOM 0 HB VAL A 30 6.626 -0.075 0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.215 -0.926 2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.237 -2.234 1.476 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.924 -2.004 0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.776 1.076 0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.507 0.079 -0.433 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.205 1.224 -0.832 1.00 0.00 H new ATOM 422 N HIS A 31 4.975 -2.064 -0.744 1.00 0.00 N ATOM 423 CA HIS A 31 3.912 -3.022 -0.463 1.00 0.00 C ATOM 424 C HIS A 31 3.970 -4.197 -1.434 1.00 0.00 C ATOM 425 O HIS A 31 3.999 -5.356 -1.019 1.00 0.00 O ATOM 426 CB HIS A 31 2.546 -2.341 -0.550 1.00 0.00 C ATOM 427 CG HIS A 31 1.431 -3.276 -0.905 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.925 -4.210 -0.027 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.724 -3.416 -2.051 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.045 -4.886 -0.617 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.187 -4.423 -1.846 1.00 0.00 N ATOM 0 H HIS A 31 4.654 -1.105 -0.876 1.00 0.00 H new ATOM 0 HA HIS A 31 4.056 -3.401 0.549 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.323 -1.870 0.407 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.593 -1.546 -1.294 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.249 -4.357 0.929 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.852 -2.843 -2.957 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.623 -5.681 -0.171 1.00 0.00 H new ATOM 439 N GLN A 32 3.986 -3.890 -2.727 1.00 0.00 N ATOM 440 CA GLN A 32 4.039 -4.922 -3.756 1.00 0.00 C ATOM 441 C GLN A 32 4.975 -6.054 -3.345 1.00 0.00 C ATOM 442 O GLN A 32 4.720 -7.221 -3.640 1.00 0.00 O ATOM 443 CB GLN A 32 4.498 -4.322 -5.086 1.00 0.00 C ATOM 444 CG GLN A 32 3.461 -3.422 -5.738 1.00 0.00 C ATOM 445 CD GLN A 32 3.873 -2.964 -7.123 1.00 0.00 C ATOM 446 OE1 GLN A 32 5.044 -2.674 -7.371 1.00 0.00 O ATOM 447 NE2 GLN A 32 2.911 -2.896 -8.036 1.00 0.00 N ATOM 0 H GLN A 32 3.963 -2.936 -3.087 1.00 0.00 H new ATOM 0 HA GLN A 32 3.036 -5.331 -3.877 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.411 -3.750 -4.921 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.748 -5.131 -5.773 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.512 -3.955 -5.803 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.294 -2.550 -5.106 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.954 -3.146 -7.788 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.129 -2.594 -8.986 1.00 0.00 H new ATOM 456 N GLN A 33 6.059 -5.699 -2.663 1.00 0.00 N ATOM 457 CA GLN A 33 7.034 -6.686 -2.212 1.00 0.00 C ATOM 458 C GLN A 33 6.347 -7.838 -1.487 1.00 0.00 C ATOM 459 O GLN A 33 6.643 -9.007 -1.738 1.00 0.00 O ATOM 460 CB GLN A 33 8.066 -6.031 -1.292 1.00 0.00 C ATOM 461 CG GLN A 33 8.852 -4.913 -1.957 1.00 0.00 C ATOM 462 CD GLN A 33 9.885 -4.297 -1.034 1.00 0.00 C ATOM 463 OE1 GLN A 33 9.695 -3.193 -0.521 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.985 -5.007 -0.818 1.00 0.00 N ATOM 0 H GLN A 33 6.284 -4.737 -2.411 1.00 0.00 H new ATOM 0 HA GLN A 33 7.542 -7.085 -3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.557 -5.633 -0.414 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.761 -6.793 -0.940 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.350 -5.302 -2.845 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.162 -4.139 -2.292 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.100 -5.917 -1.264 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.715 -4.643 -0.206 1.00 0.00 H new ATOM 473 N ILE A 34 5.429 -7.501 -0.587 1.00 0.00 N ATOM 474 CA ILE A 34 4.700 -8.508 0.174 1.00 0.00 C ATOM 475 C ILE A 34 4.230 -9.644 -0.728 1.00 0.00 C ATOM 476 O ILE A 34 4.041 -10.774 -0.275 1.00 0.00 O ATOM 477 CB ILE A 34 3.481 -7.898 0.891 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.995 -8.833 2.000 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.364 -7.623 -0.105 1.00 0.00 C ATOM 480 CD1 ILE A 34 2.209 -8.127 3.083 1.00 0.00 C ATOM 0 H ILE A 34 5.173 -6.539 -0.367 1.00 0.00 H new ATOM 0 HA ILE A 34 5.390 -8.902 0.920 1.00 0.00 H new ATOM 0 HB ILE A 34 3.779 -6.952 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.373 -9.613 1.560 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.856 -9.328 2.450 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.509 -7.192 0.417 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.717 -6.924 -0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.065 -8.556 -0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.896 -8.850 3.836 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.835 -7.366 3.549 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.329 -7.655 2.645 1.00 0.00 H new ATOM 492 N HIS A 35 4.043 -9.338 -2.008 1.00 0.00 N ATOM 493 CA HIS A 35 3.597 -10.335 -2.975 1.00 0.00 C ATOM 494 C HIS A 35 4.787 -10.974 -3.685 1.00 0.00 C ATOM 495 O HIS A 35 4.771 -11.161 -4.902 1.00 0.00 O ATOM 496 CB HIS A 35 2.659 -9.697 -4.001 1.00 0.00 C ATOM 497 CG HIS A 35 1.596 -8.838 -3.388 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.737 -9.289 -2.408 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.256 -7.549 -3.621 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.086 -8.314 -2.065 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.208 -7.247 -2.786 1.00 0.00 N ATOM 0 H HIS A 35 4.193 -8.408 -2.400 1.00 0.00 H new ATOM 0 HA HIS A 35 3.058 -11.113 -2.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.247 -9.095 -4.693 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.185 -10.485 -4.587 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.737 -10.228 -2.010 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.722 -6.882 -4.331 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.867 -8.378 -1.321 1.00 0.00 H new ATOM 509 N THR A 36 5.819 -11.307 -2.916 1.00 0.00 N ATOM 510 CA THR A 36 7.017 -11.924 -3.470 1.00 0.00 C ATOM 511 C THR A 36 7.089 -13.404 -3.114 1.00 0.00 C ATOM 512 O THR A 36 8.158 -13.927 -2.802 1.00 0.00 O ATOM 513 CB THR A 36 8.294 -11.224 -2.966 1.00 0.00 C ATOM 514 OG1 THR A 36 9.446 -11.789 -3.602 1.00 0.00 O ATOM 515 CG2 THR A 36 8.424 -11.358 -1.457 1.00 0.00 C ATOM 0 H THR A 36 5.849 -11.159 -1.907 1.00 0.00 H new ATOM 0 HA THR A 36 6.955 -11.816 -4.553 1.00 0.00 H new ATOM 0 HB THR A 36 8.225 -10.165 -3.216 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.396 -12.767 -3.560 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.333 -10.856 -1.124 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.560 -10.901 -0.975 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.473 -12.413 -1.188 1.00 0.00 H new ATOM 523 N GLY A 37 5.943 -14.077 -3.164 1.00 0.00 N ATOM 524 CA GLY A 37 5.899 -15.492 -2.845 1.00 0.00 C ATOM 525 C GLY A 37 4.981 -16.266 -3.770 1.00 0.00 C ATOM 526 O GLY A 37 5.445 -17.010 -4.634 1.00 0.00 O ATOM 0 H GLY A 37 5.045 -13.667 -3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.905 -15.907 -2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.564 -15.619 -1.816 1.00 0.00 H new ATOM 530 N GLU A 38 3.676 -16.093 -3.588 1.00 0.00 N ATOM 531 CA GLU A 38 2.692 -16.785 -4.413 1.00 0.00 C ATOM 532 C GLU A 38 2.917 -16.487 -5.893 1.00 0.00 C ATOM 533 O GLU A 38 3.013 -15.328 -6.297 1.00 0.00 O ATOM 534 CB GLU A 38 1.275 -16.374 -4.008 1.00 0.00 C ATOM 535 CG GLU A 38 0.849 -16.911 -2.652 1.00 0.00 C ATOM 536 CD GLU A 38 -0.312 -16.140 -2.057 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.087 -15.011 -1.572 1.00 0.00 O ATOM 538 OE2 GLU A 38 -1.445 -16.664 -2.075 1.00 0.00 O ATOM 0 H GLU A 38 3.275 -15.480 -2.878 1.00 0.00 H new ATOM 0 HA GLU A 38 2.811 -17.857 -4.254 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.211 -15.286 -3.995 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.574 -16.725 -4.765 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.570 -17.960 -2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.696 -16.870 -1.967 1.00 0.00 H new ATOM 545 N LYS A 39 2.999 -17.541 -6.697 1.00 0.00 N ATOM 546 CA LYS A 39 3.212 -17.395 -8.132 1.00 0.00 C ATOM 547 C LYS A 39 2.169 -18.182 -8.919 1.00 0.00 C ATOM 548 O LYS A 39 1.741 -19.265 -8.519 1.00 0.00 O ATOM 549 CB LYS A 39 4.617 -17.869 -8.511 1.00 0.00 C ATOM 550 CG LYS A 39 4.903 -19.306 -8.112 1.00 0.00 C ATOM 551 CD LYS A 39 6.390 -19.613 -8.163 1.00 0.00 C ATOM 552 CE LYS A 39 6.828 -20.018 -9.562 1.00 0.00 C ATOM 553 NZ LYS A 39 8.238 -20.496 -9.586 1.00 0.00 N ATOM 0 H LYS A 39 2.921 -18.507 -6.379 1.00 0.00 H new ATOM 0 HA LYS A 39 3.111 -16.339 -8.384 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.747 -17.767 -9.588 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.351 -17.217 -8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.528 -19.487 -7.105 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.368 -19.983 -8.778 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.955 -18.737 -7.843 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.621 -20.415 -7.462 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.172 -20.805 -9.934 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.721 -19.168 -10.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.498 -20.762 -10.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.867 -19.737 -9.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.335 -21.323 -8.963 1.00 0.00 H new ATOM 567 N PRO A 40 1.750 -17.628 -10.066 1.00 0.00 N ATOM 568 CA PRO A 40 0.754 -18.263 -10.934 1.00 0.00 C ATOM 569 C PRO A 40 1.295 -19.512 -11.621 1.00 0.00 C ATOM 570 O PRO A 40 0.536 -20.409 -11.989 1.00 0.00 O ATOM 571 CB PRO A 40 0.440 -17.178 -11.967 1.00 0.00 C ATOM 572 CG PRO A 40 1.661 -16.324 -12.002 1.00 0.00 C ATOM 573 CD PRO A 40 2.217 -16.340 -10.605 1.00 0.00 C ATOM 0 HA PRO A 40 -0.117 -18.602 -10.374 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.232 -17.611 -12.945 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.439 -16.601 -11.680 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.388 -16.711 -12.716 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.418 -15.308 -12.314 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.305 -16.275 -10.605 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.848 -15.500 -10.016 1.00 0.00 H new ATOM 581 N SER A 41 2.612 -19.564 -11.791 1.00 0.00 N ATOM 582 CA SER A 41 3.255 -20.703 -12.437 1.00 0.00 C ATOM 583 C SER A 41 3.518 -21.820 -11.433 1.00 0.00 C ATOM 584 O SER A 41 4.057 -21.585 -10.352 1.00 0.00 O ATOM 585 CB SER A 41 4.569 -20.270 -13.092 1.00 0.00 C ATOM 586 OG SER A 41 5.471 -19.752 -12.130 1.00 0.00 O ATOM 0 H SER A 41 3.255 -18.831 -11.491 1.00 0.00 H new ATOM 0 HA SER A 41 2.581 -21.081 -13.206 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.023 -21.120 -13.600 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.369 -19.514 -13.852 1.00 0.00 H new ATOM 0 HG SER A 41 6.303 -19.484 -12.573 1.00 0.00 H new ATOM 592 N GLY A 42 3.132 -23.039 -11.798 1.00 0.00 N ATOM 593 CA GLY A 42 3.334 -24.176 -10.919 1.00 0.00 C ATOM 594 C GLY A 42 4.711 -24.791 -11.073 1.00 0.00 C ATOM 595 O GLY A 42 5.576 -24.654 -10.208 1.00 0.00 O ATOM 0 H GLY A 42 2.683 -23.259 -12.687 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.194 -23.861 -9.885 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.577 -24.932 -11.128 1.00 0.00 H new ATOM 599 N PRO A 43 4.929 -25.489 -12.198 1.00 0.00 N ATOM 600 CA PRO A 43 6.209 -26.143 -12.488 1.00 0.00 C ATOM 601 C PRO A 43 7.319 -25.139 -12.779 1.00 0.00 C ATOM 602 O PRO A 43 7.081 -24.092 -13.381 1.00 0.00 O ATOM 603 CB PRO A 43 5.905 -26.980 -13.733 1.00 0.00 C ATOM 604 CG PRO A 43 4.761 -26.284 -14.387 1.00 0.00 C ATOM 605 CD PRO A 43 3.944 -25.693 -13.272 1.00 0.00 C ATOM 0 HA PRO A 43 6.569 -26.728 -11.642 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.769 -27.031 -14.396 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.646 -28.005 -13.467 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.113 -25.508 -15.066 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.167 -26.981 -14.979 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.475 -24.755 -13.571 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.144 -26.364 -12.961 1.00 0.00 H new ATOM 613 N SER A 44 8.534 -25.466 -12.348 1.00 0.00 N ATOM 614 CA SER A 44 9.681 -24.591 -12.560 1.00 0.00 C ATOM 615 C SER A 44 10.260 -24.783 -13.958 1.00 0.00 C ATOM 616 O SER A 44 10.863 -25.815 -14.255 1.00 0.00 O ATOM 617 CB SER A 44 10.757 -24.862 -11.507 1.00 0.00 C ATOM 618 OG SER A 44 11.223 -26.198 -11.587 1.00 0.00 O ATOM 0 H SER A 44 8.749 -26.330 -11.850 1.00 0.00 H new ATOM 0 HA SER A 44 9.342 -23.559 -12.465 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.590 -24.174 -11.648 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.353 -24.673 -10.512 1.00 0.00 H new ATOM 0 HG SER A 44 11.288 -26.466 -12.527 1.00 0.00 H new ATOM 624 N SER A 45 10.073 -23.782 -14.812 1.00 0.00 N ATOM 625 CA SER A 45 10.574 -23.842 -16.181 1.00 0.00 C ATOM 626 C SER A 45 12.040 -24.263 -16.205 1.00 0.00 C ATOM 627 O SER A 45 12.799 -23.965 -15.284 1.00 0.00 O ATOM 628 CB SER A 45 10.410 -22.484 -16.865 1.00 0.00 C ATOM 629 OG SER A 45 9.041 -22.165 -17.045 1.00 0.00 O ATOM 0 H SER A 45 9.579 -22.920 -14.581 1.00 0.00 H new ATOM 0 HA SER A 45 9.992 -24.587 -16.723 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.891 -21.711 -16.265 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.914 -22.497 -17.832 1.00 0.00 H new ATOM 0 HG SER A 45 8.963 -21.292 -17.483 1.00 0.00 H new ATOM 635 N GLY A 46 12.432 -24.960 -17.268 1.00 0.00 N ATOM 636 CA GLY A 46 13.805 -25.411 -17.394 1.00 0.00 C ATOM 637 C GLY A 46 14.746 -24.297 -17.805 1.00 0.00 C ATOM 638 O GLY A 46 14.353 -23.442 -18.597 1.00 0.00 O ATOM 0 H GLY A 46 11.823 -25.220 -18.044 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.135 -25.829 -16.443 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.854 -26.214 -18.130 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 -1.078 -5.861 -3.043 1.00 0.00 ZN