USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 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 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 10 LYS NZ :NH3+ -162:sc= 0.875 (180deg=-0.939) USER MOD Set 1.2: A 71 HEC O2A : rot -120:sc= 0.4 USER MOD Set 2.1: A 8 ASN : amide:sc= 0.398 K(o=1.3,f=2.1) USER MOD Set 2.2: A 71 HEC O2D : rot -140:sc= 0.921 USER MOD Set 3.1: A 6 TYR OH : rot 85:sc= 1.29 USER MOD Set 3.2: A 69 HEC O2D : rot 130:sc= 1.05 USER MOD Single : A 1 ALA N :NH3+ 168:sc= 0 (180deg=-0.0637) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.665 K(o=0.66,f=-5.7!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -120:sc= 0.957 (180deg=-0.0671) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -0:sc= 0.16 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= 0.946 (180deg=0.487) USER MOD Single : A 43 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 46 LYS NZ :NH3+ -161:sc= 1.11 (180deg=-0.95!) USER MOD Single : A 50 LYS NZ :NH3+ -125:sc= -0.034 (180deg=-1.03) USER MOD Single : A 51 THR OG1 : rot 100:sc= 1.26 USER MOD Single : A 54 LYS NZ :NH3+ 169:sc=-0.00486 (180deg=-0.101) USER MOD Single : A 55 SER OG : rot -37:sc= 0.777 USER MOD Single : A 56 ASN : amide:sc= 0.0596 K(o=0.06,f=-4.5!) USER MOD Single : A 57 ASN : amide:sc= 0.155 K(o=0.16,f=-2) USER MOD Single : A 60 THR OG1 : rot -60:sc= -0.205 USER MOD Single : A 61 LYS NZ :NH3+ 163:sc= 0.899 (180deg=0.0618) USER MOD Single : A 68 LYS NZ :NH3+ -175:sc= 1.13 (180deg=0.967) USER MOD Single : A 69 HEC O2A : rot 180:sc=-0.00694 USER MOD Single : A 70 HEC O2A : rot 180:sc= 0 USER MOD Single : A 70 HEC O2D : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.814 -10.718 -7.757 1.00 0.00 N ATOM 2 CA ALA A 1 -3.071 -10.726 -8.539 1.00 0.00 C ATOM 3 C ALA A 1 -3.472 -9.352 -9.087 1.00 0.00 C ATOM 4 O ALA A 1 -4.666 -9.115 -9.243 1.00 0.00 O ATOM 5 CB ALA A 1 -4.228 -11.221 -7.665 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.713 -11.622 -7.253 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.006 -10.587 -8.399 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.839 -9.939 -7.068 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.880 -11.387 -9.385 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.149 -11.224 -8.248 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.015 -12.232 -7.318 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.344 -10.560 -6.806 1.00 0.00 H new ATOM 13 N ASP A 2 -2.527 -8.433 -9.320 1.00 0.00 N ATOM 14 CA ASP A 2 -2.775 -7.136 -9.954 1.00 0.00 C ATOM 15 C ASP A 2 -3.532 -6.127 -9.069 1.00 0.00 C ATOM 16 O ASP A 2 -3.146 -4.959 -9.019 1.00 0.00 O ATOM 17 CB ASP A 2 -3.354 -7.308 -11.368 1.00 0.00 C ATOM 18 CG ASP A 2 -2.350 -7.971 -12.311 1.00 0.00 C ATOM 19 OD1 ASP A 2 -1.658 -8.906 -11.845 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.261 -7.501 -13.465 1.00 0.00 O ATOM 0 H ASP A 2 -1.549 -8.575 -9.067 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.802 -6.659 -10.076 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.261 -7.911 -11.319 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.639 -6.334 -11.766 1.00 0.00 H new ATOM 25 N VAL A 3 -4.561 -6.562 -8.342 1.00 0.00 N ATOM 26 CA VAL A 3 -5.431 -5.772 -7.488 1.00 0.00 C ATOM 27 C VAL A 3 -5.834 -6.635 -6.278 1.00 0.00 C ATOM 28 O VAL A 3 -6.990 -7.020 -6.108 1.00 0.00 O ATOM 29 CB VAL A 3 -6.649 -5.298 -8.304 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.327 -4.037 -9.116 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.210 -6.372 -9.249 1.00 0.00 C ATOM 0 H VAL A 3 -4.822 -7.548 -8.338 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.924 -4.881 -7.117 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.416 -5.075 -7.562 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.209 -3.732 -9.679 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.032 -3.234 -8.440 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.511 -4.248 -9.807 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.065 -5.969 -9.791 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.439 -6.671 -9.959 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.524 -7.239 -8.668 1.00 0.00 H new ATOM 41 N VAL A 4 -4.851 -6.993 -5.450 1.00 0.00 N ATOM 42 CA VAL A 4 -5.066 -7.823 -4.266 1.00 0.00 C ATOM 43 C VAL A 4 -5.926 -7.043 -3.252 1.00 0.00 C ATOM 44 O VAL A 4 -5.911 -5.820 -3.259 1.00 0.00 O ATOM 45 CB VAL A 4 -3.696 -8.250 -3.705 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.838 -9.185 -2.497 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.841 -8.965 -4.762 1.00 0.00 C ATOM 0 H VAL A 4 -3.879 -6.713 -5.584 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.613 -8.734 -4.508 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.204 -7.327 -3.399 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.849 -9.462 -2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.387 -8.675 -1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.380 -10.083 -2.794 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.884 -9.249 -4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.361 -9.858 -5.107 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.670 -8.296 -5.605 1.00 0.00 H new ATOM 57 N THR A 5 -6.707 -7.710 -2.399 1.00 0.00 N ATOM 58 CA THR A 5 -7.620 -7.061 -1.452 1.00 0.00 C ATOM 59 C THR A 5 -7.604 -7.868 -0.150 1.00 0.00 C ATOM 60 O THR A 5 -7.466 -9.089 -0.211 1.00 0.00 O ATOM 61 CB THR A 5 -9.023 -7.010 -2.083 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.988 -6.259 -3.281 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.072 -6.367 -1.171 1.00 0.00 C ATOM 0 H THR A 5 -6.724 -8.728 -2.345 1.00 0.00 H new ATOM 0 HA THR A 5 -7.316 -6.039 -1.227 1.00 0.00 H new ATOM 0 HB THR A 5 -9.307 -8.047 -2.262 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.884 -6.233 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.038 -6.362 -1.675 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.148 -6.938 -0.245 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.777 -5.343 -0.943 1.00 0.00 H new ATOM 71 N TYR A 6 -7.711 -7.199 1.005 1.00 0.00 N ATOM 72 CA TYR A 6 -7.654 -7.799 2.334 1.00 0.00 C ATOM 73 C TYR A 6 -8.764 -7.215 3.217 1.00 0.00 C ATOM 74 O TYR A 6 -8.876 -5.993 3.367 1.00 0.00 O ATOM 75 CB TYR A 6 -6.279 -7.541 2.967 1.00 0.00 C ATOM 76 CG TYR A 6 -5.244 -8.629 2.743 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.677 -8.827 1.471 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.811 -9.419 3.826 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.677 -9.801 1.286 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.832 -10.407 3.634 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.250 -10.586 2.371 1.00 0.00 C ATOM 82 OH TYR A 6 -2.341 -11.584 2.193 1.00 0.00 O ATOM 0 H TYR A 6 -7.844 -6.188 1.035 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.803 -8.875 2.247 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.887 -6.603 2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.412 -7.405 4.040 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.009 -8.231 0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.234 -9.264 4.808 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.238 -9.945 0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.527 -11.031 4.461 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.435 -11.212 2.229 1.00 0.00 H new ATOM 92 N GLU A 7 -9.585 -8.084 3.814 1.00 0.00 N ATOM 93 CA GLU A 7 -10.683 -7.666 4.669 1.00 0.00 C ATOM 94 C GLU A 7 -10.200 -7.362 6.087 1.00 0.00 C ATOM 95 O GLU A 7 -9.372 -8.093 6.623 1.00 0.00 O ATOM 96 CB GLU A 7 -11.796 -8.716 4.677 1.00 0.00 C ATOM 97 CG GLU A 7 -12.289 -9.025 3.257 1.00 0.00 C ATOM 98 CD GLU A 7 -13.733 -9.508 3.285 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.594 -8.654 3.600 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.946 -10.705 3.005 1.00 0.00 O ATOM 0 H GLU A 7 -9.501 -9.096 3.714 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.093 -6.743 4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.431 -9.631 5.143 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.629 -8.360 5.283 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.210 -8.132 2.636 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.654 -9.786 2.803 1.00 0.00 H new ATOM 107 N ASN A 8 -10.703 -6.277 6.686 1.00 0.00 N ATOM 108 CA ASN A 8 -10.262 -5.777 7.983 1.00 0.00 C ATOM 109 C ASN A 8 -11.457 -5.213 8.731 1.00 0.00 C ATOM 110 O ASN A 8 -12.402 -4.715 8.126 1.00 0.00 O ATOM 111 CB ASN A 8 -9.221 -4.662 7.829 1.00 0.00 C ATOM 112 CG ASN A 8 -7.838 -5.195 7.506 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.971 -5.193 8.375 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.622 -5.643 6.274 1.00 0.00 N ATOM 0 H ASN A 8 -11.444 -5.713 6.269 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.812 -6.606 8.529 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.538 -3.981 7.039 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.177 -4.082 8.751 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.704 -6.005 6.017 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.374 -5.625 5.585 1.00 0.00 H new ATOM 121 N LYS A 9 -11.395 -5.260 10.063 1.00 0.00 N ATOM 122 CA LYS A 9 -12.476 -4.772 10.905 1.00 0.00 C ATOM 123 C LYS A 9 -12.629 -3.258 10.738 1.00 0.00 C ATOM 124 O LYS A 9 -13.726 -2.763 10.493 1.00 0.00 O ATOM 125 CB LYS A 9 -12.236 -5.169 12.367 1.00 0.00 C ATOM 126 CG LYS A 9 -12.123 -6.696 12.526 1.00 0.00 C ATOM 127 CD LYS A 9 -12.853 -7.213 13.774 1.00 0.00 C ATOM 128 CE LYS A 9 -14.378 -7.219 13.558 1.00 0.00 C ATOM 129 NZ LYS A 9 -15.110 -7.753 14.725 1.00 0.00 N ATOM 0 H LYS A 9 -10.599 -5.635 10.580 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.413 -5.234 10.594 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.323 -4.696 12.728 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.053 -4.797 12.985 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.534 -7.182 11.641 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.071 -6.975 12.583 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.511 -8.221 14.008 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.606 -6.586 14.630 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.717 -6.204 13.353 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.615 -7.818 12.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.132 -7.737 14.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.808 -8.731 14.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.907 -7.167 15.560 1.00 0.00 H new ATOM 143 N LYS A 10 -11.523 -2.515 10.843 1.00 0.00 N ATOM 144 CA LYS A 10 -11.525 -1.070 10.661 1.00 0.00 C ATOM 145 C LYS A 10 -11.429 -0.771 9.166 1.00 0.00 C ATOM 146 O LYS A 10 -10.485 -0.127 8.721 1.00 0.00 O ATOM 147 CB LYS A 10 -10.392 -0.397 11.460 1.00 0.00 C ATOM 148 CG LYS A 10 -10.548 -0.529 12.983 1.00 0.00 C ATOM 149 CD LYS A 10 -9.887 -1.811 13.495 1.00 0.00 C ATOM 150 CE LYS A 10 -10.063 -2.022 15.004 1.00 0.00 C ATOM 151 NZ LYS A 10 -9.376 -3.256 15.434 1.00 0.00 N ATOM 0 H LYS A 10 -10.604 -2.903 11.057 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.453 -0.652 11.050 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.439 -0.835 11.162 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.353 0.660 11.198 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.101 0.335 13.474 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.606 -0.532 13.244 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.307 -2.665 12.964 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.823 -1.782 13.261 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.661 -1.166 15.547 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.124 -2.085 15.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.743 -3.552 16.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.547 -4.009 14.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.354 -3.077 15.507 1.00 0.00 H new ATOM 165 N GLY A 11 -12.411 -1.251 8.406 1.00 0.00 N ATOM 166 CA GLY A 11 -12.524 -0.988 6.981 1.00 0.00 C ATOM 167 C GLY A 11 -11.565 -1.858 6.170 1.00 0.00 C ATOM 168 O GLY A 11 -10.343 -1.731 6.289 1.00 0.00 O ATOM 0 H GLY A 11 -13.158 -1.841 8.772 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.548 -1.174 6.656 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.314 0.064 6.787 1.00 0.00 H new ATOM 172 N ASN A 12 -12.133 -2.728 5.328 1.00 0.00 N ATOM 173 CA ASN A 12 -11.417 -3.513 4.323 1.00 0.00 C ATOM 174 C ASN A 12 -10.525 -2.604 3.483 1.00 0.00 C ATOM 175 O ASN A 12 -10.831 -1.420 3.323 1.00 0.00 O ATOM 176 CB ASN A 12 -12.424 -4.207 3.389 1.00 0.00 C ATOM 177 CG ASN A 12 -13.198 -5.348 4.042 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.066 -5.593 5.238 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.961 -6.082 3.241 1.00 0.00 N ATOM 0 H ASN A 12 -13.137 -2.909 5.329 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.807 -4.256 4.836 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.133 -3.465 3.022 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.890 -4.595 2.521 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.466 -6.886 3.614 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.042 -5.842 2.253 1.00 0.00 H new ATOM 186 N VAL A 13 -9.444 -3.172 2.935 1.00 0.00 N ATOM 187 CA VAL A 13 -8.458 -2.446 2.151 1.00 0.00 C ATOM 188 C VAL A 13 -8.195 -3.172 0.829 1.00 0.00 C ATOM 189 O VAL A 13 -8.030 -4.390 0.796 1.00 0.00 O ATOM 190 CB VAL A 13 -7.184 -2.219 2.987 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.572 -3.516 3.528 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.124 -1.460 2.185 1.00 0.00 C ATOM 0 H VAL A 13 -9.233 -4.166 3.030 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.841 -1.459 1.890 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.501 -1.623 3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.678 -3.283 4.107 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.296 -4.022 4.167 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.305 -4.167 2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.237 -1.315 2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.859 -2.034 1.297 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.520 -0.490 1.885 1.00 0.00 H new ATOM 202 N THR A 14 -8.163 -2.402 -0.261 1.00 0.00 N ATOM 203 CA THR A 14 -7.758 -2.837 -1.586 1.00 0.00 C ATOM 204 C THR A 14 -6.291 -2.440 -1.759 1.00 0.00 C ATOM 205 O THR A 14 -5.954 -1.264 -1.613 1.00 0.00 O ATOM 206 CB THR A 14 -8.664 -2.162 -2.630 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.014 -2.460 -2.332 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.371 -2.637 -4.055 1.00 0.00 C ATOM 0 H THR A 14 -8.431 -1.418 -0.236 1.00 0.00 H new ATOM 0 HA THR A 14 -7.857 -3.915 -1.716 1.00 0.00 H new ATOM 0 HB THR A 14 -8.470 -1.090 -2.583 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.597 -2.031 -2.993 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.038 -2.130 -4.752 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.337 -2.407 -4.310 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.529 -3.713 -4.120 1.00 0.00 H new ATOM 216 N PHE A 15 -5.423 -3.408 -2.052 1.00 0.00 N ATOM 217 CA PHE A 15 -4.098 -3.138 -2.580 1.00 0.00 C ATOM 218 C PHE A 15 -4.231 -2.949 -4.085 1.00 0.00 C ATOM 219 O PHE A 15 -5.116 -3.518 -4.720 1.00 0.00 O ATOM 220 CB PHE A 15 -3.137 -4.311 -2.314 1.00 0.00 C ATOM 221 CG PHE A 15 -2.952 -4.728 -0.867 1.00 0.00 C ATOM 222 CD1 PHE A 15 -2.869 -3.752 0.138 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.738 -6.077 -0.529 1.00 0.00 C ATOM 224 CE1 PHE A 15 -2.770 -4.131 1.484 1.00 0.00 C ATOM 225 CE2 PHE A 15 -2.554 -6.447 0.814 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.658 -5.486 1.828 1.00 0.00 C ATOM 0 H PHE A 15 -5.625 -4.400 -1.928 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.693 -2.251 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.493 -5.176 -2.874 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.160 -4.049 -2.720 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.881 -2.705 -0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.715 -6.830 -1.303 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.780 -3.378 2.258 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.332 -7.474 1.065 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.652 -5.786 2.865 1.00 0.00 H new ATOM 236 N ASP A 16 -3.298 -2.204 -4.664 1.00 0.00 N ATOM 237 CA ASP A 16 -3.086 -2.180 -6.093 1.00 0.00 C ATOM 238 C ASP A 16 -1.695 -2.755 -6.245 1.00 0.00 C ATOM 239 O ASP A 16 -0.828 -2.502 -5.406 1.00 0.00 O ATOM 240 CB ASP A 16 -3.078 -0.739 -6.582 1.00 0.00 C ATOM 241 CG ASP A 16 -4.420 -0.187 -7.022 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.132 -0.919 -7.740 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.656 0.997 -6.700 1.00 0.00 O ATOM 0 H ASP A 16 -2.665 -1.596 -4.144 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.851 -2.721 -6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.689 -0.106 -5.784 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.382 -0.662 -7.418 1.00 0.00 H new ATOM 248 N HIS A 17 -1.491 -3.542 -7.294 1.00 0.00 N ATOM 249 CA HIS A 17 -0.234 -4.206 -7.545 1.00 0.00 C ATOM 250 C HIS A 17 0.207 -3.835 -8.955 1.00 0.00 C ATOM 251 O HIS A 17 1.245 -3.203 -9.138 1.00 0.00 O ATOM 252 CB HIS A 17 -0.444 -5.708 -7.303 1.00 0.00 C ATOM 253 CG HIS A 17 0.810 -6.455 -6.969 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.370 -7.469 -7.709 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.643 -6.182 -5.919 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.531 -7.792 -7.117 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.752 -7.018 -6.040 1.00 0.00 N ATOM 0 H HIS A 17 -2.205 -3.734 -7.997 1.00 0.00 H new ATOM 0 HA HIS A 17 0.572 -3.898 -6.878 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.159 -5.838 -6.490 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.891 -6.150 -8.194 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.978 -7.895 -8.549 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.473 -5.453 -5.140 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.198 -8.569 -7.460 1.00 0.00 H new ATOM 265 N LYS A 18 -0.632 -4.145 -9.947 1.00 0.00 N ATOM 266 CA LYS A 18 -0.408 -3.745 -11.326 1.00 0.00 C ATOM 267 C LYS A 18 -0.473 -2.224 -11.423 1.00 0.00 C ATOM 268 O LYS A 18 0.500 -1.582 -11.811 1.00 0.00 O ATOM 269 CB LYS A 18 -1.455 -4.423 -12.223 1.00 0.00 C ATOM 270 CG LYS A 18 -1.459 -3.959 -13.686 1.00 0.00 C ATOM 271 CD LYS A 18 -0.240 -4.470 -14.470 1.00 0.00 C ATOM 272 CE LYS A 18 0.297 -3.405 -15.436 1.00 0.00 C ATOM 273 NZ LYS A 18 -0.726 -2.913 -16.381 1.00 0.00 N ATOM 0 H LYS A 18 -1.487 -4.683 -9.809 1.00 0.00 H new ATOM 0 HA LYS A 18 0.579 -4.060 -11.665 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.287 -5.500 -12.200 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.443 -4.245 -11.799 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.371 -4.307 -14.171 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.477 -2.870 -13.718 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.546 -4.760 -13.773 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.515 -5.364 -15.030 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.687 -2.565 -14.861 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.133 -3.821 -15.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.419 -3.106 -17.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.628 -3.398 -16.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.852 -1.888 -16.254 1.00 0.00 H new ATOM 287 N ALA A 19 -1.632 -1.654 -11.079 1.00 0.00 N ATOM 288 CA ALA A 19 -1.878 -0.223 -11.199 1.00 0.00 C ATOM 289 C ALA A 19 -0.807 0.574 -10.456 1.00 0.00 C ATOM 290 O ALA A 19 -0.314 1.577 -10.965 1.00 0.00 O ATOM 291 CB ALA A 19 -3.278 0.107 -10.679 1.00 0.00 C ATOM 0 H ALA A 19 -2.425 -2.178 -10.709 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.825 0.060 -12.250 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.457 1.178 -10.771 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.021 -0.436 -11.263 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.355 -0.185 -9.632 1.00 0.00 H new ATOM 297 N HIS A 20 -0.415 0.111 -9.263 1.00 0.00 N ATOM 298 CA HIS A 20 0.677 0.759 -8.556 1.00 0.00 C ATOM 299 C HIS A 20 1.984 0.579 -9.326 1.00 0.00 C ATOM 300 O HIS A 20 2.677 1.566 -9.558 1.00 0.00 O ATOM 301 CB HIS A 20 0.764 0.308 -7.091 1.00 0.00 C ATOM 302 CG HIS A 20 -0.167 1.081 -6.189 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.351 1.649 -6.587 1.00 0.00 N ATOM 304 CD2 HIS A 20 0.073 1.495 -4.901 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.842 2.330 -5.546 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.005 2.288 -4.492 1.00 0.00 N ATOM 0 H HIS A 20 -0.829 -0.688 -8.784 1.00 0.00 H new ATOM 0 HA HIS A 20 0.476 1.829 -8.511 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.527 -0.754 -7.027 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.788 0.428 -6.738 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.779 1.567 -7.509 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.942 1.251 -4.308 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.790 2.848 -5.550 1.00 0.00 H new ATOM 314 N ALA A 21 2.335 -0.639 -9.751 1.00 0.00 N ATOM 315 CA ALA A 21 3.569 -0.879 -10.491 1.00 0.00 C ATOM 316 C ALA A 21 3.799 0.119 -11.633 1.00 0.00 C ATOM 317 O ALA A 21 4.932 0.555 -11.816 1.00 0.00 O ATOM 318 CB ALA A 21 3.634 -2.316 -11.005 1.00 0.00 C ATOM 0 H ALA A 21 1.775 -1.476 -9.592 1.00 0.00 H new ATOM 0 HA ALA A 21 4.380 -0.723 -9.779 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.565 -2.465 -11.552 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.594 -3.006 -10.162 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.789 -2.504 -11.668 1.00 0.00 H new ATOM 324 N GLU A 22 2.757 0.509 -12.373 1.00 0.00 N ATOM 325 CA GLU A 22 2.891 1.484 -13.458 1.00 0.00 C ATOM 326 C GLU A 22 3.486 2.821 -12.998 1.00 0.00 C ATOM 327 O GLU A 22 4.139 3.515 -13.775 1.00 0.00 O ATOM 328 CB GLU A 22 1.543 1.720 -14.147 1.00 0.00 C ATOM 329 CG GLU A 22 0.890 0.386 -14.513 1.00 0.00 C ATOM 330 CD GLU A 22 -0.136 0.527 -15.628 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.839 1.557 -15.641 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.213 -0.421 -16.443 1.00 0.00 O ATOM 0 H GLU A 22 1.807 0.162 -12.239 1.00 0.00 H new ATOM 0 HA GLU A 22 3.594 1.050 -14.170 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.885 2.286 -13.488 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.687 2.320 -15.045 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.661 -0.320 -14.820 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.407 -0.033 -13.630 1.00 0.00 H new ATOM 339 N LYS A 23 3.235 3.205 -11.746 1.00 0.00 N ATOM 340 CA LYS A 23 3.842 4.368 -11.120 1.00 0.00 C ATOM 341 C LYS A 23 5.153 3.963 -10.437 1.00 0.00 C ATOM 342 O LYS A 23 6.185 4.599 -10.641 1.00 0.00 O ATOM 343 CB LYS A 23 2.833 4.976 -10.132 1.00 0.00 C ATOM 344 CG LYS A 23 1.620 5.657 -10.785 1.00 0.00 C ATOM 345 CD LYS A 23 1.998 6.941 -11.538 1.00 0.00 C ATOM 346 CE LYS A 23 2.125 6.699 -13.051 1.00 0.00 C ATOM 347 NZ LYS A 23 3.000 7.698 -13.694 1.00 0.00 N ATOM 0 H LYS A 23 2.592 2.704 -11.132 1.00 0.00 H new ATOM 0 HA LYS A 23 4.089 5.125 -11.864 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.476 4.188 -9.469 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.350 5.706 -9.510 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.146 4.961 -11.477 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.884 5.894 -10.017 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.243 7.706 -11.354 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.942 7.325 -11.151 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.523 5.700 -13.227 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.136 6.733 -13.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.061 7.501 -14.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.607 8.650 -13.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.950 7.648 -13.275 1.00 0.00 H new ATOM 361 N LEU A 24 5.099 2.931 -9.595 1.00 0.00 N ATOM 362 CA LEU A 24 6.137 2.564 -8.655 1.00 0.00 C ATOM 363 C LEU A 24 7.308 1.780 -9.245 1.00 0.00 C ATOM 364 O LEU A 24 8.456 2.066 -8.917 1.00 0.00 O ATOM 365 CB LEU A 24 5.484 1.721 -7.563 1.00 0.00 C ATOM 366 CG LEU A 24 4.787 2.603 -6.524 1.00 0.00 C ATOM 367 CD1 LEU A 24 3.450 3.190 -6.957 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.488 1.764 -5.295 1.00 0.00 C ATOM 0 H LEU A 24 4.293 2.307 -9.554 1.00 0.00 H new ATOM 0 HA LEU A 24 6.571 3.494 -8.288 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.760 1.040 -8.010 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.240 1.106 -7.074 1.00 0.00 H new ATOM 0 HG LEU A 24 5.476 3.430 -6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.041 3.798 -6.150 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.594 3.811 -7.841 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.756 2.382 -7.190 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.991 2.380 -4.546 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.838 0.933 -5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.420 1.375 -4.885 1.00 0.00 H new ATOM 380 N GLY A 25 7.031 0.738 -10.029 1.00 0.00 N ATOM 381 CA GLY A 25 8.079 -0.067 -10.635 1.00 0.00 C ATOM 382 C GLY A 25 8.729 -1.091 -9.696 1.00 0.00 C ATOM 383 O GLY A 25 9.948 -1.229 -9.705 1.00 0.00 O ATOM 0 H GLY A 25 6.084 0.435 -10.257 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.662 -0.595 -11.492 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.854 0.598 -11.016 1.00 0.00 H new ATOM 387 N CYS A 26 7.918 -1.819 -8.919 1.00 0.00 N ATOM 388 CA CYS A 26 8.303 -2.926 -8.029 1.00 0.00 C ATOM 389 C CYS A 26 9.215 -2.484 -6.875 1.00 0.00 C ATOM 390 O CYS A 26 8.801 -2.525 -5.714 1.00 0.00 O ATOM 391 CB CYS A 26 8.878 -4.146 -8.733 1.00 0.00 C ATOM 392 SG CYS A 26 8.145 -4.632 -10.330 1.00 0.00 S ATOM 0 H CYS A 26 6.914 -1.642 -8.892 1.00 0.00 H new ATOM 0 HA CYS A 26 7.351 -3.245 -7.605 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.942 -3.970 -8.893 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.794 -4.995 -8.054 1.00 0.00 H new ATOM 397 N ASP A 27 10.441 -2.058 -7.187 1.00 0.00 N ATOM 398 CA ASP A 27 11.517 -1.784 -6.238 1.00 0.00 C ATOM 399 C ASP A 27 11.243 -0.569 -5.337 1.00 0.00 C ATOM 400 O ASP A 27 12.069 -0.216 -4.500 1.00 0.00 O ATOM 401 CB ASP A 27 12.850 -1.633 -6.988 1.00 0.00 C ATOM 402 CG ASP A 27 13.306 -2.935 -7.634 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.798 -3.226 -8.737 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.150 -3.626 -7.019 1.00 0.00 O ATOM 0 H ASP A 27 10.721 -1.888 -8.153 1.00 0.00 H new ATOM 0 HA ASP A 27 11.575 -2.639 -5.565 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.746 -0.867 -7.756 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.616 -1.287 -6.294 1.00 0.00 H new ATOM 409 N ALA A 28 10.092 0.093 -5.497 1.00 0.00 N ATOM 410 CA ALA A 28 9.620 1.103 -4.558 1.00 0.00 C ATOM 411 C ALA A 28 8.929 0.463 -3.347 1.00 0.00 C ATOM 412 O ALA A 28 8.835 1.100 -2.300 1.00 0.00 O ATOM 413 CB ALA A 28 8.666 2.062 -5.271 1.00 0.00 C ATOM 0 H ALA A 28 9.463 -0.061 -6.285 1.00 0.00 H new ATOM 0 HA ALA A 28 10.482 1.658 -4.189 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.315 2.816 -4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.188 2.550 -6.094 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.814 1.505 -5.661 1.00 0.00 H new ATOM 419 N CYS A 29 8.408 -0.763 -3.496 1.00 0.00 N ATOM 420 CA CYS A 29 7.761 -1.515 -2.423 1.00 0.00 C ATOM 421 C CYS A 29 8.651 -2.690 -2.021 1.00 0.00 C ATOM 422 O CYS A 29 8.944 -2.883 -0.842 1.00 0.00 O ATOM 423 CB CYS A 29 6.409 -2.025 -2.856 1.00 0.00 C ATOM 424 SG CYS A 29 5.190 -0.698 -3.033 1.00 0.00 S ATOM 0 H CYS A 29 8.427 -1.265 -4.384 1.00 0.00 H new ATOM 0 HA CYS A 29 7.616 -0.850 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.510 -2.550 -3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.048 -2.751 -2.127 1.00 0.00 H new ATOM 429 N HIS A 30 9.054 -3.493 -3.008 1.00 0.00 N ATOM 430 CA HIS A 30 9.999 -4.584 -2.847 1.00 0.00 C ATOM 431 C HIS A 30 11.413 -4.042 -3.075 1.00 0.00 C ATOM 432 O HIS A 30 11.603 -2.830 -3.139 1.00 0.00 O ATOM 433 CB HIS A 30 9.631 -5.646 -3.887 1.00 0.00 C ATOM 434 CG HIS A 30 8.242 -6.194 -3.702 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.851 -7.163 -2.803 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.176 -5.923 -4.513 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.582 -7.491 -3.101 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.126 -6.758 -4.130 1.00 0.00 N ATOM 0 H HIS A 30 8.718 -3.394 -3.966 1.00 0.00 H new ATOM 0 HA HIS A 30 9.965 -5.021 -1.849 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.715 -5.214 -4.884 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.349 -6.464 -3.832 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.418 -7.557 -2.052 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.151 -5.193 -5.308 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.006 -8.243 -2.582 1.00 0.00 H new ATOM 446 N GLU A 31 12.389 -4.933 -3.257 1.00 0.00 N ATOM 447 CA GLU A 31 13.676 -4.601 -3.842 1.00 0.00 C ATOM 448 C GLU A 31 14.284 -5.881 -4.420 1.00 0.00 C ATOM 449 O GLU A 31 14.186 -6.934 -3.790 1.00 0.00 O ATOM 450 CB GLU A 31 14.606 -3.939 -2.811 1.00 0.00 C ATOM 451 CG GLU A 31 14.736 -4.717 -1.491 1.00 0.00 C ATOM 452 CD GLU A 31 15.827 -4.127 -0.608 1.00 0.00 C ATOM 453 OE1 GLU A 31 17.000 -4.206 -1.034 1.00 0.00 O ATOM 454 OE2 GLU A 31 15.474 -3.615 0.476 1.00 0.00 O ATOM 0 H GLU A 31 12.301 -5.915 -2.997 1.00 0.00 H new ATOM 0 HA GLU A 31 13.543 -3.872 -4.641 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.596 -3.825 -3.252 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.236 -2.937 -2.595 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.785 -4.698 -0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.962 -5.762 -1.703 1.00 0.00 H new ATOM 461 N GLY A 32 14.892 -5.811 -5.607 1.00 0.00 N ATOM 462 CA GLY A 32 15.809 -6.824 -6.123 1.00 0.00 C ATOM 463 C GLY A 32 15.126 -8.105 -6.608 1.00 0.00 C ATOM 464 O GLY A 32 15.282 -8.505 -7.761 1.00 0.00 O ATOM 0 H GLY A 32 14.756 -5.030 -6.249 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.378 -6.395 -6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.524 -7.081 -5.342 1.00 0.00 H new ATOM 468 N THR A 33 14.418 -8.809 -5.725 1.00 0.00 N ATOM 469 CA THR A 33 13.682 -10.026 -6.029 1.00 0.00 C ATOM 470 C THR A 33 12.511 -10.103 -5.044 1.00 0.00 C ATOM 471 O THR A 33 12.747 -10.274 -3.848 1.00 0.00 O ATOM 472 CB THR A 33 14.611 -11.246 -5.916 1.00 0.00 C ATOM 473 OG1 THR A 33 15.672 -11.136 -6.847 1.00 0.00 O ATOM 474 CG2 THR A 33 13.870 -12.556 -6.204 1.00 0.00 C ATOM 0 H THR A 33 14.341 -8.534 -4.746 1.00 0.00 H new ATOM 0 HA THR A 33 13.300 -10.018 -7.050 1.00 0.00 H new ATOM 0 HB THR A 33 14.988 -11.264 -4.893 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.574 -10.306 -7.358 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.562 -13.393 -6.114 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.057 -12.679 -5.489 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.463 -12.529 -7.215 1.00 0.00 H new ATOM 482 N PRO A 34 11.261 -9.937 -5.500 1.00 0.00 N ATOM 483 CA PRO A 34 10.107 -9.923 -4.619 1.00 0.00 C ATOM 484 C PRO A 34 9.768 -11.340 -4.151 1.00 0.00 C ATOM 485 O PRO A 34 10.280 -12.325 -4.679 1.00 0.00 O ATOM 486 CB PRO A 34 8.979 -9.319 -5.457 1.00 0.00 C ATOM 487 CG PRO A 34 9.329 -9.777 -6.871 1.00 0.00 C ATOM 488 CD PRO A 34 10.856 -9.740 -6.882 1.00 0.00 C ATOM 0 HA PRO A 34 10.283 -9.345 -3.712 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.001 -9.685 -5.143 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.953 -8.232 -5.378 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.949 -10.778 -7.076 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.905 -9.115 -7.625 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.263 -10.521 -7.525 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.222 -8.788 -7.266 1.00 0.00 H new ATOM 496 N ALA A 35 8.879 -11.432 -3.157 1.00 0.00 N ATOM 497 CA ALA A 35 8.456 -12.698 -2.564 1.00 0.00 C ATOM 498 C ALA A 35 7.115 -12.542 -1.850 1.00 0.00 C ATOM 499 O ALA A 35 6.210 -13.351 -2.016 1.00 0.00 O ATOM 500 CB ALA A 35 9.535 -13.214 -1.604 1.00 0.00 C ATOM 0 H ALA A 35 8.429 -10.618 -2.739 1.00 0.00 H new ATOM 0 HA ALA A 35 8.323 -13.430 -3.360 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.211 -14.158 -1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.465 -13.368 -2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.696 -12.483 -0.811 1.00 0.00 H new ATOM 506 N LYS A 36 7.025 -11.484 -1.051 1.00 0.00 N ATOM 507 CA LYS A 36 5.897 -10.987 -0.289 1.00 0.00 C ATOM 508 C LYS A 36 6.281 -9.597 0.233 1.00 0.00 C ATOM 509 O LYS A 36 7.337 -9.090 -0.151 1.00 0.00 O ATOM 510 CB LYS A 36 5.583 -11.966 0.845 1.00 0.00 C ATOM 511 CG LYS A 36 6.673 -12.081 1.919 1.00 0.00 C ATOM 512 CD LYS A 36 6.079 -12.791 3.145 1.00 0.00 C ATOM 513 CE LYS A 36 6.431 -12.069 4.450 1.00 0.00 C ATOM 514 NZ LYS A 36 7.817 -12.334 4.891 1.00 0.00 N ATOM 0 H LYS A 36 7.841 -10.888 -0.909 1.00 0.00 H new ATOM 0 HA LYS A 36 4.996 -10.904 -0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.653 -11.659 1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.410 -12.953 0.416 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.526 -12.640 1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.038 -11.092 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.995 -12.847 3.042 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.449 -13.815 3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.296 -10.996 4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.739 -12.382 5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.003 -11.822 5.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.942 -13.354 5.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.482 -12.012 4.159 1.00 0.00 H new ATOM 528 N ILE A 37 5.487 -9.033 1.151 1.00 0.00 N ATOM 529 CA ILE A 37 5.858 -7.917 2.017 1.00 0.00 C ATOM 530 C ILE A 37 5.237 -8.211 3.388 1.00 0.00 C ATOM 531 O ILE A 37 4.217 -8.894 3.461 1.00 0.00 O ATOM 532 CB ILE A 37 5.377 -6.568 1.438 1.00 0.00 C ATOM 533 CG1 ILE A 37 5.995 -6.351 0.046 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.734 -5.401 2.373 1.00 0.00 C ATOM 535 CD1 ILE A 37 5.794 -4.951 -0.533 1.00 0.00 C ATOM 0 H ILE A 37 4.533 -9.357 1.314 1.00 0.00 H new ATOM 0 HA ILE A 37 6.941 -7.825 2.099 1.00 0.00 H new ATOM 0 HB ILE A 37 4.291 -6.599 1.348 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.064 -6.555 0.103 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.567 -7.079 -0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.382 -4.466 1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.258 -5.552 3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.815 -5.357 2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.263 -4.893 -1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.728 -4.746 -0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.248 -4.214 0.130 1.00 0.00 H new ATOM 547 N ALA A 38 5.863 -7.748 4.475 1.00 0.00 N ATOM 548 CA ALA A 38 5.337 -7.900 5.826 1.00 0.00 C ATOM 549 C ALA A 38 4.285 -6.820 6.102 1.00 0.00 C ATOM 550 O ALA A 38 4.582 -5.790 6.711 1.00 0.00 O ATOM 551 CB ALA A 38 6.487 -7.851 6.837 1.00 0.00 C ATOM 0 H ALA A 38 6.755 -7.255 4.437 1.00 0.00 H new ATOM 0 HA ALA A 38 4.847 -8.869 5.926 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.090 -7.965 7.846 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.188 -8.659 6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.002 -6.894 6.756 1.00 0.00 H new ATOM 557 N ILE A 39 3.059 -7.056 5.633 1.00 0.00 N ATOM 558 CA ILE A 39 1.910 -6.202 5.905 1.00 0.00 C ATOM 559 C ILE A 39 1.184 -6.698 7.164 1.00 0.00 C ATOM 560 O ILE A 39 1.259 -7.880 7.491 1.00 0.00 O ATOM 561 CB ILE A 39 1.013 -6.150 4.657 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.770 -5.631 3.421 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.232 -5.288 4.894 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.440 -4.263 3.603 1.00 0.00 C ATOM 0 H ILE A 39 2.837 -7.859 5.045 1.00 0.00 H new ATOM 0 HA ILE A 39 2.223 -5.179 6.113 1.00 0.00 H new ATOM 0 HB ILE A 39 0.701 -7.176 4.463 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.533 -6.360 3.147 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.073 -5.570 2.585 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.842 -5.274 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.812 -5.705 5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.071 -4.271 5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.948 -3.981 2.681 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.683 -3.516 3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.166 -4.318 4.414 1.00 0.00 H new ATOM 576 N ASP A 40 0.548 -5.755 7.875 1.00 0.00 N ATOM 577 CA ASP A 40 -0.153 -5.876 9.152 1.00 0.00 C ATOM 578 C ASP A 40 -0.384 -4.431 9.616 1.00 0.00 C ATOM 579 O ASP A 40 -1.244 -3.739 9.083 1.00 0.00 O ATOM 580 CB ASP A 40 0.637 -6.741 10.159 1.00 0.00 C ATOM 581 CG ASP A 40 0.216 -6.523 11.607 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.896 -6.951 11.975 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.005 -5.826 12.286 1.00 0.00 O ATOM 0 H ASP A 40 0.511 -4.795 7.532 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.104 -6.401 9.061 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.505 -7.793 9.905 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.700 -6.520 10.061 1.00 0.00 H new ATOM 588 N LYS A 41 0.448 -3.920 10.518 1.00 0.00 N ATOM 589 CA LYS A 41 0.418 -2.561 11.025 1.00 0.00 C ATOM 590 C LYS A 41 1.868 -2.088 11.180 1.00 0.00 C ATOM 591 O LYS A 41 2.145 -1.138 11.911 1.00 0.00 O ATOM 592 CB LYS A 41 -0.335 -2.606 12.363 1.00 0.00 C ATOM 593 CG LYS A 41 -0.827 -1.245 12.875 1.00 0.00 C ATOM 594 CD LYS A 41 -1.148 -1.319 14.377 1.00 0.00 C ATOM 595 CE LYS A 41 -2.295 -2.297 14.676 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.503 -2.497 16.124 1.00 0.00 N ATOM 0 H LYS A 41 1.197 -4.474 10.933 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.089 -1.861 10.362 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.193 -3.270 12.258 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.318 -3.046 13.116 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.065 -0.486 12.697 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.716 -0.941 12.322 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.257 -1.629 14.923 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.415 -0.326 14.739 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.215 -1.921 14.228 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.081 -3.257 14.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.287 -3.164 16.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.635 -2.881 16.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.734 -1.587 16.571 1.00 0.00 H new ATOM 610 N LYS A 42 2.809 -2.763 10.504 1.00 0.00 N ATOM 611 CA LYS A 42 4.231 -2.536 10.677 1.00 0.00 C ATOM 612 C LYS A 42 4.784 -1.669 9.555 1.00 0.00 C ATOM 613 O LYS A 42 5.361 -0.621 9.847 1.00 0.00 O ATOM 614 CB LYS A 42 4.994 -3.865 10.786 1.00 0.00 C ATOM 615 CG LYS A 42 5.577 -4.105 12.185 1.00 0.00 C ATOM 616 CD LYS A 42 6.784 -3.212 12.545 1.00 0.00 C ATOM 617 CE LYS A 42 6.436 -1.851 13.185 1.00 0.00 C ATOM 618 NZ LYS A 42 6.600 -0.696 12.271 1.00 0.00 N ATOM 0 H LYS A 42 2.591 -3.486 9.818 1.00 0.00 H new ATOM 0 HA LYS A 42 4.375 -1.997 11.614 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.323 -4.685 10.532 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.802 -3.876 10.054 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.791 -3.945 12.923 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.879 -5.149 12.263 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.429 -3.762 13.230 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.363 -3.031 11.639 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.405 -1.879 13.537 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.067 -1.701 14.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.995 0.088 12.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.594 -0.389 12.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.326 -0.975 11.307 1.00 0.00 H new ATOM 632 N SER A 43 4.656 -2.132 8.309 1.00 0.00 N ATOM 633 CA SER A 43 5.129 -1.416 7.133 1.00 0.00 C ATOM 634 C SER A 43 4.022 -0.478 6.646 1.00 0.00 C ATOM 635 O SER A 43 4.252 0.724 6.493 1.00 0.00 O ATOM 636 CB SER A 43 5.569 -2.423 6.061 1.00 0.00 C ATOM 637 OG SER A 43 6.203 -1.756 4.989 1.00 0.00 O ATOM 0 H SER A 43 4.215 -3.026 8.091 1.00 0.00 H new ATOM 0 HA SER A 43 5.999 -0.805 7.371 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.250 -3.153 6.497 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.703 -2.974 5.694 1.00 0.00 H new ATOM 0 HG SER A 43 6.480 -2.411 4.314 1.00 0.00 H new ATOM 643 N ALA A 44 2.812 -1.034 6.458 1.00 0.00 N ATOM 644 CA ALA A 44 1.574 -0.359 6.052 1.00 0.00 C ATOM 645 C ALA A 44 1.450 1.041 6.653 1.00 0.00 C ATOM 646 O ALA A 44 1.142 2.037 6.001 1.00 0.00 O ATOM 647 CB ALA A 44 0.383 -1.211 6.501 1.00 0.00 C ATOM 0 H ALA A 44 2.667 -2.034 6.596 1.00 0.00 H new ATOM 0 HA ALA A 44 1.591 -0.246 4.968 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.546 -0.722 6.206 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.441 -2.193 6.032 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.405 -1.325 7.585 1.00 0.00 H new ATOM 653 N HIS A 45 1.699 1.076 7.949 1.00 0.00 N ATOM 654 CA HIS A 45 1.417 2.195 8.827 1.00 0.00 C ATOM 655 C HIS A 45 2.635 3.094 9.036 1.00 0.00 C ATOM 656 O HIS A 45 2.554 4.066 9.789 1.00 0.00 O ATOM 657 CB HIS A 45 0.904 1.626 10.152 1.00 0.00 C ATOM 658 CG HIS A 45 -0.594 1.454 10.198 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.355 1.770 11.294 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.452 1.153 9.165 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.639 1.654 10.937 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.760 1.286 9.649 1.00 0.00 N ATOM 0 H HIS A 45 2.123 0.289 8.440 1.00 0.00 H new ATOM 0 HA HIS A 45 0.661 2.834 8.370 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.377 0.661 10.330 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.210 2.286 10.964 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.006 2.043 12.213 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.169 0.866 8.163 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.473 1.833 11.599 1.00 0.00 H new ATOM 670 N LYS A 46 3.746 2.781 8.372 1.00 0.00 N ATOM 671 CA LYS A 46 4.987 3.521 8.485 1.00 0.00 C ATOM 672 C LYS A 46 5.271 4.059 7.089 1.00 0.00 C ATOM 673 O LYS A 46 4.762 5.114 6.720 1.00 0.00 O ATOM 674 CB LYS A 46 6.079 2.601 9.067 1.00 0.00 C ATOM 675 CG LYS A 46 7.454 3.284 9.174 1.00 0.00 C ATOM 676 CD LYS A 46 8.523 2.262 9.590 1.00 0.00 C ATOM 677 CE LYS A 46 9.953 2.828 9.552 1.00 0.00 C ATOM 678 NZ LYS A 46 10.486 2.921 8.176 1.00 0.00 N ATOM 0 H LYS A 46 3.803 1.990 7.730 1.00 0.00 H new ATOM 0 HA LYS A 46 4.944 4.364 9.175 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.771 2.263 10.056 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.169 1.714 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.721 3.732 8.217 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.411 4.093 9.903 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.306 1.909 10.598 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.465 1.396 8.930 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.962 3.817 10.010 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.608 2.194 10.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.523 2.992 8.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.214 2.072 7.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.096 3.765 7.709 1.00 0.00 H new ATOM 692 N ASP A 47 6.054 3.319 6.308 1.00 0.00 N ATOM 693 CA ASP A 47 6.543 3.755 5.014 1.00 0.00 C ATOM 694 C ASP A 47 5.444 3.540 3.980 1.00 0.00 C ATOM 695 O ASP A 47 5.153 4.407 3.154 1.00 0.00 O ATOM 696 CB ASP A 47 7.791 2.932 4.653 1.00 0.00 C ATOM 697 CG ASP A 47 8.814 2.913 5.775 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.307 3.995 6.166 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.056 1.825 6.346 1.00 0.00 O ATOM 0 H ASP A 47 6.369 2.384 6.566 1.00 0.00 H new ATOM 0 HA ASP A 47 6.810 4.812 5.037 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.494 1.910 4.418 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.249 3.345 3.754 1.00 0.00 H new ATOM 704 N ALA A 48 4.863 2.340 4.044 1.00 0.00 N ATOM 705 CA ALA A 48 4.170 1.719 2.936 1.00 0.00 C ATOM 706 C ALA A 48 2.908 2.475 2.547 1.00 0.00 C ATOM 707 O ALA A 48 2.871 3.050 1.466 1.00 0.00 O ATOM 708 CB ALA A 48 3.871 0.269 3.302 1.00 0.00 C ATOM 0 H ALA A 48 4.867 1.769 4.889 1.00 0.00 H new ATOM 0 HA ALA A 48 4.812 1.748 2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.348 -0.214 2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.805 -0.257 3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.245 0.241 4.194 1.00 0.00 H new ATOM 714 N CYS A 49 1.856 2.419 3.372 1.00 0.00 N ATOM 715 CA CYS A 49 0.559 2.941 2.974 1.00 0.00 C ATOM 716 C CYS A 49 0.378 4.388 3.464 1.00 0.00 C ATOM 717 O CYS A 49 -0.005 5.260 2.689 1.00 0.00 O ATOM 718 CB CYS A 49 -0.610 2.051 3.348 1.00 0.00 C ATOM 719 SG CYS A 49 -0.514 0.238 3.159 1.00 0.00 S ATOM 0 H CYS A 49 1.884 2.020 4.310 1.00 0.00 H new ATOM 0 HA CYS A 49 0.554 2.948 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.840 2.250 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.466 2.387 2.763 1.00 0.00 H new ATOM 724 N LYS A 50 0.620 4.680 4.752 1.00 0.00 N ATOM 725 CA LYS A 50 0.472 6.043 5.264 1.00 0.00 C ATOM 726 C LYS A 50 1.421 7.087 4.640 1.00 0.00 C ATOM 727 O LYS A 50 1.019 8.248 4.518 1.00 0.00 O ATOM 728 CB LYS A 50 0.578 6.066 6.797 1.00 0.00 C ATOM 729 CG LYS A 50 -0.634 5.387 7.451 1.00 0.00 C ATOM 730 CD LYS A 50 -0.622 5.375 8.989 1.00 0.00 C ATOM 731 CE LYS A 50 -0.671 6.762 9.650 1.00 0.00 C ATOM 732 NZ LYS A 50 0.666 7.377 9.790 1.00 0.00 N ATOM 0 H LYS A 50 0.916 3.995 5.448 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.528 6.348 4.954 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.492 5.560 7.108 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.650 7.097 7.143 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.540 5.891 7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.691 4.358 7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.474 4.792 9.339 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.277 4.860 9.326 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.308 7.419 9.058 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.131 6.674 10.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.828 7.632 10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.393 6.700 9.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.718 8.232 9.201 1.00 0.00 H new ATOM 746 N THR A 51 2.682 6.746 4.334 1.00 0.00 N ATOM 747 CA THR A 51 3.662 7.742 3.885 1.00 0.00 C ATOM 748 C THR A 51 3.713 7.873 2.360 1.00 0.00 C ATOM 749 O THR A 51 3.272 8.910 1.853 1.00 0.00 O ATOM 750 CB THR A 51 5.028 7.547 4.553 1.00 0.00 C ATOM 751 OG1 THR A 51 4.851 7.714 5.945 1.00 0.00 O ATOM 752 CG2 THR A 51 6.054 8.587 4.093 1.00 0.00 C ATOM 0 H THR A 51 3.044 5.794 4.389 1.00 0.00 H new ATOM 0 HA THR A 51 3.315 8.716 4.229 1.00 0.00 H new ATOM 0 HB THR A 51 5.399 6.557 4.286 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.798 6.835 6.376 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.005 8.406 4.594 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.192 8.510 3.015 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.696 9.586 4.342 1.00 0.00 H new ATOM 760 N CYS A 52 4.240 6.884 1.617 1.00 0.00 N ATOM 761 CA CYS A 52 4.108 6.979 0.162 1.00 0.00 C ATOM 762 C CYS A 52 2.615 6.954 -0.131 1.00 0.00 C ATOM 763 O CYS A 52 1.958 5.985 0.226 1.00 0.00 O ATOM 764 CB CYS A 52 4.775 5.872 -0.611 1.00 0.00 C ATOM 765 SG CYS A 52 4.481 6.243 -2.379 1.00 0.00 S ATOM 0 H CYS A 52 4.729 6.063 1.973 1.00 0.00 H new ATOM 0 HA CYS A 52 4.609 7.892 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.842 5.832 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.358 4.902 -0.341 1.00 0.00 H new ATOM 770 N HIS A 53 2.107 8.054 -0.691 1.00 0.00 N ATOM 771 CA HIS A 53 0.702 8.386 -0.905 1.00 0.00 C ATOM 772 C HIS A 53 0.549 9.894 -0.947 1.00 0.00 C ATOM 773 O HIS A 53 -0.199 10.412 -1.771 1.00 0.00 O ATOM 774 CB HIS A 53 -0.243 7.815 0.170 1.00 0.00 C ATOM 775 CG HIS A 53 -0.875 6.511 -0.234 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.103 6.036 0.156 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.416 5.693 -1.223 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.369 4.955 -0.599 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.360 4.708 -1.452 1.00 0.00 N ATOM 0 H HIS A 53 2.720 8.794 -1.033 1.00 0.00 H new ATOM 0 HA HIS A 53 0.414 7.927 -1.851 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.314 7.671 1.096 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.027 8.543 0.380 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.701 6.429 0.882 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.526 5.796 -1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.271 4.365 -0.529 1.00 0.00 H new ATOM 787 N LYS A 54 1.285 10.583 -0.075 1.00 0.00 N ATOM 788 CA LYS A 54 1.241 12.033 0.076 1.00 0.00 C ATOM 789 C LYS A 54 1.429 12.770 -1.260 1.00 0.00 C ATOM 790 O LYS A 54 0.911 13.867 -1.435 1.00 0.00 O ATOM 791 CB LYS A 54 2.316 12.444 1.090 1.00 0.00 C ATOM 792 CG LYS A 54 2.075 11.842 2.484 1.00 0.00 C ATOM 793 CD LYS A 54 1.123 12.710 3.319 1.00 0.00 C ATOM 794 CE LYS A 54 0.756 12.039 4.650 1.00 0.00 C ATOM 795 NZ LYS A 54 1.943 11.622 5.423 1.00 0.00 N ATOM 0 H LYS A 54 1.944 10.134 0.561 1.00 0.00 H new ATOM 0 HA LYS A 54 0.253 12.319 0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.294 12.128 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.341 13.531 1.167 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.658 10.840 2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.026 11.739 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.590 13.675 3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.215 12.905 2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.161 12.729 5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.131 11.168 4.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.653 11.348 6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.396 10.812 4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.617 12.412 5.477 1.00 0.00 H new ATOM 809 N SER A 55 2.156 12.164 -2.205 1.00 0.00 N ATOM 810 CA SER A 55 2.369 12.718 -3.540 1.00 0.00 C ATOM 811 C SER A 55 1.143 12.564 -4.460 1.00 0.00 C ATOM 812 O SER A 55 1.252 12.849 -5.653 1.00 0.00 O ATOM 813 CB SER A 55 3.602 12.048 -4.165 1.00 0.00 C ATOM 814 OG SER A 55 3.959 12.689 -5.373 1.00 0.00 O ATOM 0 H SER A 55 2.617 11.266 -2.060 1.00 0.00 H new ATOM 0 HA SER A 55 2.532 13.791 -3.434 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.437 12.087 -3.466 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.394 10.995 -4.354 1.00 0.00 H new ATOM 0 HG SER A 55 3.148 12.963 -5.850 1.00 0.00 H new ATOM 820 N ASN A 56 0.006 12.078 -3.955 1.00 0.00 N ATOM 821 CA ASN A 56 -1.228 11.892 -4.702 1.00 0.00 C ATOM 822 C ASN A 56 -2.363 11.740 -3.676 1.00 0.00 C ATOM 823 O ASN A 56 -2.253 12.305 -2.592 1.00 0.00 O ATOM 824 CB ASN A 56 -1.079 10.675 -5.626 1.00 0.00 C ATOM 825 CG ASN A 56 -2.057 10.767 -6.787 1.00 0.00 C ATOM 826 OD1 ASN A 56 -3.173 10.270 -6.697 1.00 0.00 O ATOM 827 ND2 ASN A 56 -1.643 11.419 -7.864 1.00 0.00 N ATOM 0 H ASN A 56 -0.077 11.795 -2.979 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.458 12.741 -5.346 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.059 10.621 -6.005 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.258 9.759 -5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.264 11.524 -8.666 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -0.704 11.815 -7.890 1.00 0.00 H new ATOM 834 N ASN A 57 -3.399 10.944 -3.969 1.00 0.00 N ATOM 835 CA ASN A 57 -4.406 10.479 -3.016 1.00 0.00 C ATOM 836 C ASN A 57 -5.274 11.612 -2.468 1.00 0.00 C ATOM 837 O ASN A 57 -4.909 12.287 -1.509 1.00 0.00 O ATOM 838 CB ASN A 57 -3.794 9.674 -1.859 1.00 0.00 C ATOM 839 CG ASN A 57 -3.152 8.370 -2.312 1.00 0.00 C ATOM 840 OD1 ASN A 57 -3.759 7.310 -2.226 1.00 0.00 O ATOM 841 ND2 ASN A 57 -1.916 8.423 -2.791 1.00 0.00 N ATOM 0 H ASN A 57 -3.562 10.595 -4.913 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.052 9.813 -3.588 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.045 10.285 -1.356 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.571 9.454 -1.127 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.451 7.569 -3.098 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.431 9.318 -2.853 1.00 0.00 H new ATOM 848 N GLY A 58 -6.487 11.751 -3.012 1.00 0.00 N ATOM 849 CA GLY A 58 -7.545 12.551 -2.404 1.00 0.00 C ATOM 850 C GLY A 58 -7.645 12.345 -0.884 1.00 0.00 C ATOM 851 O GLY A 58 -7.598 13.325 -0.130 1.00 0.00 O ATOM 0 H GLY A 58 -6.760 11.309 -3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.363 13.605 -2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.499 12.295 -2.865 1.00 0.00 H new ATOM 855 N PRO A 59 -7.790 11.097 -0.401 1.00 0.00 N ATOM 856 CA PRO A 59 -7.849 10.821 1.020 1.00 0.00 C ATOM 857 C PRO A 59 -6.449 10.927 1.634 1.00 0.00 C ATOM 858 O PRO A 59 -5.915 12.029 1.715 1.00 0.00 O ATOM 859 CB PRO A 59 -8.527 9.457 1.129 1.00 0.00 C ATOM 860 CG PRO A 59 -8.040 8.734 -0.126 1.00 0.00 C ATOM 861 CD PRO A 59 -7.982 9.865 -1.159 1.00 0.00 C ATOM 0 HA PRO A 59 -8.429 11.541 1.598 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.234 8.931 2.038 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.613 9.546 1.148 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.064 8.272 0.025 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.725 7.942 -0.429 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.164 9.709 -1.862 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.901 9.906 -1.743 1.00 0.00 H new ATOM 869 N THR A 60 -5.882 9.834 2.150 1.00 0.00 N ATOM 870 CA THR A 60 -4.670 9.876 2.974 1.00 0.00 C ATOM 871 C THR A 60 -4.815 10.953 4.063 1.00 0.00 C ATOM 872 O THR A 60 -3.903 11.726 4.343 1.00 0.00 O ATOM 873 CB THR A 60 -3.429 10.033 2.073 1.00 0.00 C ATOM 874 OG1 THR A 60 -3.498 9.049 1.061 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.097 9.813 2.801 1.00 0.00 C ATOM 0 H THR A 60 -6.250 8.893 2.009 1.00 0.00 H new ATOM 0 HA THR A 60 -4.529 8.936 3.507 1.00 0.00 H new ATOM 0 HB THR A 60 -3.445 11.057 1.700 1.00 0.00 H new ATOM 0 HG1 THR A 60 -3.507 8.159 1.470 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.273 9.941 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.000 10.537 3.610 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.070 8.804 3.212 1.00 0.00 H new ATOM 883 N LYS A 61 -6.005 10.996 4.669 1.00 0.00 N ATOM 884 CA LYS A 61 -6.307 11.822 5.826 1.00 0.00 C ATOM 885 C LYS A 61 -6.053 10.945 7.050 1.00 0.00 C ATOM 886 O LYS A 61 -5.097 11.147 7.793 1.00 0.00 O ATOM 887 CB LYS A 61 -7.747 12.348 5.729 1.00 0.00 C ATOM 888 CG LYS A 61 -8.032 13.139 4.440 1.00 0.00 C ATOM 889 CD LYS A 61 -7.360 14.525 4.384 1.00 0.00 C ATOM 890 CE LYS A 61 -6.134 14.642 3.457 1.00 0.00 C ATOM 891 NZ LYS A 61 -6.458 14.562 2.011 1.00 0.00 N ATOM 0 H LYS A 61 -6.801 10.440 4.355 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.681 12.712 5.890 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.437 11.506 5.788 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.950 12.987 6.589 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.697 12.551 3.585 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.110 13.266 4.337 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.104 15.255 4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.055 14.801 5.394 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.632 15.589 3.654 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.428 13.849 3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.659 14.928 1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.636 13.571 1.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.306 15.130 1.813 1.00 0.00 H new ATOM 905 N CYS A 62 -6.873 9.900 7.162 1.00 0.00 N ATOM 906 CA CYS A 62 -6.595 8.701 7.936 1.00 0.00 C ATOM 907 C CYS A 62 -7.085 7.485 7.143 1.00 0.00 C ATOM 908 O CYS A 62 -6.263 6.775 6.571 1.00 0.00 O ATOM 909 CB CYS A 62 -7.163 8.797 9.336 1.00 0.00 C ATOM 910 SG CYS A 62 -7.297 7.183 10.187 1.00 0.00 S ATOM 0 H CYS A 62 -7.781 9.869 6.698 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.522 8.587 8.088 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.533 9.460 9.930 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.151 9.255 9.287 1.00 0.00 H new ATOM 915 N GLY A 63 -8.403 7.264 7.087 1.00 0.00 N ATOM 916 CA GLY A 63 -8.986 6.034 6.562 1.00 0.00 C ATOM 917 C GLY A 63 -8.560 5.738 5.121 1.00 0.00 C ATOM 918 O GLY A 63 -7.743 4.850 4.891 1.00 0.00 O ATOM 0 H GLY A 63 -9.096 7.941 7.408 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -8.695 5.199 7.200 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.073 6.106 6.606 1.00 0.00 H new ATOM 922 N GLY A 64 -9.121 6.492 4.168 1.00 0.00 N ATOM 923 CA GLY A 64 -8.910 6.453 2.726 1.00 0.00 C ATOM 924 C GLY A 64 -9.013 5.070 2.097 1.00 0.00 C ATOM 925 O GLY A 64 -9.969 4.744 1.400 1.00 0.00 O ATOM 0 H GLY A 64 -9.799 7.212 4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.640 7.107 2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.924 6.863 2.507 1.00 0.00 H new ATOM 929 N CYS A 65 -7.960 4.302 2.322 1.00 0.00 N ATOM 930 CA CYS A 65 -7.780 2.935 1.858 1.00 0.00 C ATOM 931 C CYS A 65 -8.620 1.993 2.728 1.00 0.00 C ATOM 932 O CYS A 65 -9.178 1.026 2.219 1.00 0.00 O ATOM 933 CB CYS A 65 -6.307 2.602 1.862 1.00 0.00 C ATOM 934 SG CYS A 65 -5.733 2.526 3.579 1.00 0.00 S ATOM 0 H CYS A 65 -7.162 4.634 2.864 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.130 2.814 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.134 1.648 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.747 3.357 1.310 1.00 0.00 H new ATOM 939 N HIS A 66 -8.756 2.311 4.021 1.00 0.00 N ATOM 940 CA HIS A 66 -9.744 1.705 4.893 1.00 0.00 C ATOM 941 C HIS A 66 -11.091 2.338 4.574 1.00 0.00 C ATOM 942 O HIS A 66 -11.251 3.541 4.781 1.00 0.00 O ATOM 943 CB HIS A 66 -9.389 1.975 6.357 1.00 0.00 C ATOM 944 CG HIS A 66 -8.171 1.234 6.825 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.110 -0.115 7.081 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.013 1.804 7.273 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.933 -0.348 7.687 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.227 0.791 7.830 1.00 0.00 N ATOM 0 H HIS A 66 -8.172 3.005 4.487 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.774 0.627 4.737 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.228 3.045 6.492 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.236 1.699 6.985 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.823 -0.808 6.854 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.752 2.850 7.208 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.597 -1.320 8.016 1.00 0.00 H new ATOM 956 N ILE A 67 -12.041 1.546 4.071 1.00 0.00 N ATOM 957 CA ILE A 67 -13.361 2.035 3.690 1.00 0.00 C ATOM 958 C ILE A 67 -14.432 1.334 4.528 1.00 0.00 C ATOM 959 O ILE A 67 -14.511 0.106 4.509 1.00 0.00 O ATOM 960 CB ILE A 67 -13.581 1.833 2.178 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.556 2.671 1.390 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.013 2.236 1.784 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.543 2.360 -0.109 1.00 0.00 C ATOM 0 H ILE A 67 -11.913 0.546 3.918 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.433 3.104 3.889 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.443 0.779 1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.776 3.729 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -11.561 2.494 1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.151 2.087 0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.728 1.621 2.331 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.176 3.286 2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.799 2.985 -0.604 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -12.294 1.310 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -13.527 2.564 -0.531 1.00 0.00 H new ATOM 975 N LYS A 68 -15.251 2.145 5.210 1.00 0.00 N ATOM 976 CA LYS A 68 -16.507 1.887 5.910 1.00 0.00 C ATOM 977 C LYS A 68 -16.491 2.722 7.193 1.00 0.00 C ATOM 978 O LYS A 68 -17.600 3.049 7.671 1.00 0.00 O ATOM 979 CB LYS A 68 -16.809 0.395 6.158 1.00 0.00 C ATOM 980 CG LYS A 68 -18.174 0.130 6.817 1.00 0.00 C ATOM 981 CD LYS A 68 -19.365 0.442 5.885 1.00 0.00 C ATOM 982 CE LYS A 68 -20.451 1.299 6.556 1.00 0.00 C ATOM 983 NZ LYS A 68 -19.997 2.679 6.824 1.00 0.00 N ATOM 984 OXT LYS A 68 -15.378 3.061 7.646 1.00 0.00 O ATOM 0 H LYS A 68 -15.009 3.133 5.291 1.00 0.00 H new ATOM 0 HA LYS A 68 -17.337 2.189 5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -16.768 -0.136 5.207 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.025 -0.023 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -18.225 -0.914 7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -18.259 0.734 7.720 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -18.998 0.960 4.999 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -19.808 -0.495 5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -21.333 1.328 5.917 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -20.752 0.830 7.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -20.733 3.190 7.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -19.122 2.654 7.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -19.816 3.166 5.923 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.428 -6.928 -5.061 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.388 -9.535 -3.022 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.020 -9.093 -7.180 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.979 -4.292 -7.185 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.147 -4.689 -2.676 1.00 0.00 C HETATM 1004 NA HEC A 69 4.664 -8.940 -5.092 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.143 -9.804 -4.170 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.507 -11.132 -4.581 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.290 -11.026 -5.712 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.364 -9.621 -6.052 1.00 0.00 C HETATM 1009 CMA HEC A 69 5.912 -12.179 -6.465 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.006 -12.397 -3.931 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.501 -12.628 -4.166 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.092 -12.452 -5.632 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.242 -11.571 -5.902 1.00 0.00 O HETATM 1014 O2A HEC A 69 2.639 -13.207 -6.463 1.00 0.00 O HETATM 1015 NB HEC A 69 5.362 -6.722 -6.860 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.960 -7.738 -7.544 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.521 -7.165 -8.751 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.149 -5.835 -8.790 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.448 -5.555 -7.559 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.394 -7.878 -9.758 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.393 -4.846 -9.920 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.569 -5.147 -11.174 1.00 0.00 C HETATM 1023 NC HEC A 69 4.169 -4.868 -4.930 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.465 -4.000 -5.930 1.00 0.00 C HETATM 1025 C2C HEC A 69 4.140 -2.673 -5.466 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.771 -2.784 -4.144 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.665 -4.188 -3.859 1.00 0.00 C HETATM 1028 CMC HEC A 69 4.188 -1.395 -6.261 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.664 -1.676 -3.114 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.427 -0.797 -3.274 1.00 0.00 C HETATM 1031 ND HEC A 69 3.421 -7.082 -3.186 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.018 -6.035 -2.422 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.373 -6.554 -1.246 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.451 -7.925 -1.323 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.104 -8.251 -2.573 1.00 0.00 C HETATM 1036 CMD HEC A 69 1.714 -5.731 -0.158 1.00 0.00 C HETATM 1037 CAD HEC A 69 1.988 -8.875 -0.247 1.00 0.00 C HETATM 1038 CBD HEC A 69 0.469 -9.027 -0.197 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.054 -9.445 1.201 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.196 -8.531 2.014 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.020 -10.670 1.435 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.451 -5.066 0.292 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 0.906 -5.139 -0.588 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.310 -6.395 0.606 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 5.204 -1.227 -6.620 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.511 -1.470 -7.112 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.885 -0.561 -5.628 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.300 -8.233 -9.267 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.851 -8.726 -10.175 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.662 -7.189 -10.559 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.582 -12.727 -5.803 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.127 -12.847 -6.821 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.476 -11.796 -7.316 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 -0.011 -8.086 -0.466 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.142 -9.771 -0.924 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.442 -0.323 -4.255 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.531 -1.410 -3.181 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.424 -0.029 -2.500 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.822 -6.140 -11.546 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.507 -5.111 -10.929 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.790 -4.405 -11.941 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.238 -13.634 -3.839 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 1.931 -11.933 -3.549 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.440 -9.853 -0.414 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.344 -8.521 0.720 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 4.566 -13.247 -4.321 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.200 -12.352 -2.859 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.826 -3.983 -1.910 1.00 0.00 H new HETATM 0 HHC HEC A 69 5.020 -3.490 -7.922 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.604 -9.770 -7.803 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.002 -10.378 -2.449 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.514 -10.859 2.260 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.300 -13.006 -7.360 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.212 3.406 -2.875 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.423 5.333 -4.687 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.815 1.624 -1.449 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.054 1.765 -0.783 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.514 5.140 -4.269 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.257 3.446 -3.058 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.946 4.335 -3.841 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.355 4.058 -3.656 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.458 2.992 -2.786 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.120 2.618 -2.392 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.738 2.348 -2.305 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.505 4.872 -4.212 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.828 6.080 -3.323 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.843 7.023 -3.954 1.00 0.00 C HETATM 1088 O1A HEC A 70 -7.596 8.248 -3.894 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.851 6.501 -4.477 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.348 1.937 -1.409 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.516 1.380 -0.980 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.200 0.501 0.126 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.840 0.592 0.361 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.303 1.468 -0.657 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.225 -0.257 0.931 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.014 -0.101 1.444 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.145 -1.614 1.222 1.00 0.00 C HETATM 1098 NC HEC A 70 0.928 3.403 -2.611 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.590 2.642 -1.707 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.008 2.880 -1.858 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.149 3.890 -2.788 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.818 4.181 -3.296 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.118 2.122 -1.156 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.435 4.612 -3.190 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.789 3.909 -2.984 1.00 0.00 C HETATM 1106 ND HEC A 70 -0.994 4.970 -4.220 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.205 5.468 -4.668 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.103 6.441 -5.686 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.473 6.487 -5.825 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.045 5.576 -4.857 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.904 7.207 -6.512 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.195 7.185 -6.955 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.146 6.382 -8.261 1.00 0.00 C HETATM 1114 CGD HEC A 70 -2.014 7.304 -9.467 1.00 0.00 C HETATM 1115 O1D HEC A 70 -0.871 7.749 -9.711 1.00 0.00 O HETATM 1116 O2D HEC A 70 -3.053 7.559 -10.111 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.542 7.797 -5.853 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.517 6.507 -7.079 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.381 7.871 -7.200 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.008 2.232 -0.077 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.061 1.066 -1.420 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.084 2.522 -1.465 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.912 0.447 1.401 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.783 -0.924 0.274 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.723 -0.842 1.701 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.344 3.089 -1.783 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.294 1.961 -3.159 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.500 1.530 -1.625 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.304 5.690 -8.235 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.050 5.781 -8.356 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.925 3.684 -1.926 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.809 2.982 -3.558 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.593 4.562 -3.322 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.838 -2.085 1.211 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.643 -1.792 0.269 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.742 -2.039 2.029 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.212 5.728 -2.366 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -5.909 6.629 -3.116 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.234 7.351 -6.672 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.749 8.166 -7.117 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.256 5.215 -5.216 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.388 4.240 -4.302 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.341 5.665 -4.747 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.744 1.268 -0.101 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.629 1.011 -1.062 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.126 5.954 -5.243 1.00 0.00 H new HETATM 0 H2D HEC A 70 -2.840 8.170 -10.847 1.00 0.00 H new HETATM 0 H2A HEC A 70 -9.432 7.202 -4.839 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.509 1.039 8.750 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.286 -2.335 9.514 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.172 1.679 11.694 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.427 4.419 8.008 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.382 0.390 5.516 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.113 -0.122 10.330 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.871 -1.467 10.458 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.359 -1.866 11.764 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.863 -0.730 12.372 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.755 0.360 11.431 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.268 -0.565 13.816 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.244 -3.257 12.368 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.484 -4.156 12.224 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.426 -4.128 13.427 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.608 -4.504 13.261 1.00 0.00 O HETATM 1164 O2A HEC A 71 -6.990 -3.717 14.526 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.198 2.743 9.672 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.872 2.769 10.859 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.197 4.154 11.136 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.651 4.918 10.126 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.032 4.009 9.195 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.025 4.670 12.286 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.655 6.429 9.974 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.488 7.104 10.695 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.908 2.209 7.091 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.992 3.556 7.032 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.639 3.980 5.700 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.531 2.834 4.946 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.551 1.722 5.874 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.672 5.398 5.172 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.932 2.700 3.491 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.541 3.848 2.551 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.861 -0.654 7.729 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.472 -0.667 6.422 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.157 -2.027 6.083 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.422 -2.808 7.180 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.867 -1.925 8.240 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.674 -2.501 4.744 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.344 -4.319 7.197 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.280 -4.985 6.189 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.240 -6.497 6.325 1.00 0.00 C HETATM 1190 O1D HEC A 71 -3.121 -7.022 6.501 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.333 -7.097 6.244 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.419 -2.265 3.984 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.736 -2.004 4.499 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.516 -3.579 4.775 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.687 5.789 5.242 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.001 6.022 5.763 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.351 5.406 4.130 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.025 4.240 12.236 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.556 4.387 13.228 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.093 5.756 12.227 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.063 -1.272 14.054 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.409 -0.755 14.459 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.626 0.451 13.980 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.299 -4.629 6.343 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -3.993 -4.700 5.177 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -4.001 4.774 2.897 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -2.457 3.961 2.546 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.887 3.626 1.542 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.539 6.878 11.760 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.547 6.733 10.290 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.545 8.183 10.550 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.038 -3.851 11.337 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.157 -5.182 12.058 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.319 -4.625 6.988 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.585 -4.677 8.198 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.396 -3.764 11.907 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.015 -3.154 13.429 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.168 0.159 4.473 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.291 5.488 7.845 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.759 1.865 12.593 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.152 -3.381 9.789 1.00 0.00 H new HETATM 0 H2D HEC A 71 -5.358 -7.821 6.903 1.00 0.00 H new HETATM 0 H2A HEC A 71 -7.070 -4.428 15.196 1.00 0.00 H new