USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 HIS : no HE2:sc= -0.0192 K(o=0.64,f=-0.23) USER MOD Set 1.2: A 44 THR OG1 : rot 32:sc= 0.659 USER MOD Set 2.1: A 9 THR OG1 : rot 53:sc= 1.92 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 152:sc= 1.11 (180deg=-0.449) USER MOD Single : A 2 THR OG1 : rot 24:sc= 0.233 USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= 0.325 (180deg=0.0573) USER MOD Single : A 12 SER OG : rot 10:sc= 0.499 USER MOD Single : A 16 ASN : amide:sc= 0.624 K(o=0.62,f=-6.6!) USER MOD Single : A 17 LYS NZ :NH3+ -178:sc= 1.12 (180deg=0.931) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 1.76 (180deg=1.53) USER MOD Single : A 28 LYS NZ :NH3+ -115:sc= -1.07 (180deg=-1.49) USER MOD Single : A 30 SER OG : rot 180:sc= -2.45! USER MOD Single : A 35 SER OG : rot 180:sc= -0.0694 USER MOD Single : A 36 LYS NZ :NH3+ 170:sc= -0.0397 (180deg=-0.241) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -8.763 8.000 -7.972 1.00 0.00 N ATOM 14 CA THR A 2 -7.813 7.477 -7.008 1.00 0.00 C ATOM 15 C THR A 2 -7.778 5.956 -7.092 1.00 0.00 C ATOM 16 O THR A 2 -8.712 5.276 -6.666 1.00 0.00 O ATOM 17 CB THR A 2 -8.180 7.912 -5.577 1.00 0.00 C ATOM 18 OG1 THR A 2 -8.461 9.319 -5.557 1.00 0.00 O ATOM 19 CG2 THR A 2 -7.048 7.603 -4.607 1.00 0.00 C ATOM 0 HA THR A 2 -6.828 7.879 -7.245 1.00 0.00 H new ATOM 0 HB THR A 2 -9.064 7.355 -5.264 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.730 9.612 -6.453 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.332 7.920 -3.603 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.851 6.531 -4.607 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.149 8.137 -4.915 1.00 0.00 H new ATOM 27 N CYS A 3 -6.708 5.436 -7.658 1.00 0.00 N ATOM 28 CA CYS A 3 -6.545 4.004 -7.820 1.00 0.00 C ATOM 29 C CYS A 3 -5.807 3.401 -6.634 1.00 0.00 C ATOM 30 O CYS A 3 -4.825 3.962 -6.150 1.00 0.00 O ATOM 31 CB CYS A 3 -5.811 3.708 -9.128 1.00 0.00 C ATOM 32 SG CYS A 3 -6.844 3.938 -10.610 1.00 0.00 S ATOM 0 H CYS A 3 -5.930 5.990 -8.017 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.532 3.544 -7.861 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.938 4.356 -9.200 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.445 2.681 -9.106 1.00 0.00 H new ATOM 37 N LYS A 4 -6.292 2.259 -6.168 1.00 0.00 N ATOM 38 CA LYS A 4 -5.690 1.576 -5.035 1.00 0.00 C ATOM 39 C LYS A 4 -5.479 0.102 -5.342 1.00 0.00 C ATOM 40 O LYS A 4 -6.433 -0.631 -5.618 1.00 0.00 O ATOM 41 CB LYS A 4 -6.580 1.711 -3.803 1.00 0.00 C ATOM 42 CG LYS A 4 -6.062 0.938 -2.602 1.00 0.00 C ATOM 43 CD LYS A 4 -7.172 0.639 -1.611 1.00 0.00 C ATOM 44 CE LYS A 4 -8.300 -0.157 -2.259 1.00 0.00 C ATOM 45 NZ LYS A 4 -7.807 -1.401 -2.923 1.00 0.00 N ATOM 0 H LYS A 4 -7.105 1.785 -6.561 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.723 2.039 -4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.666 2.765 -3.539 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.583 1.361 -4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.610 0.004 -2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.278 1.513 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.767 0.079 -0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.567 1.574 -1.213 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.038 -0.420 -1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.807 0.468 -2.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.607 -2.044 -3.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.360 -1.157 -3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.110 -1.869 -2.309 1.00 0.00 H new ATOM 59 N ALA A 5 -4.234 -0.326 -5.257 1.00 0.00 N ATOM 60 CA ALA A 5 -3.866 -1.708 -5.503 1.00 0.00 C ATOM 61 C ALA A 5 -2.617 -2.044 -4.710 1.00 0.00 C ATOM 62 O ALA A 5 -1.740 -1.198 -4.550 1.00 0.00 O ATOM 63 CB ALA A 5 -3.636 -1.946 -6.989 1.00 0.00 C ATOM 0 H ALA A 5 -3.447 0.276 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.681 -2.357 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.361 -2.988 -7.152 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.550 -1.721 -7.539 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.832 -1.299 -7.341 1.00 0.00 H new ATOM 69 N GLU A 6 -2.549 -3.263 -4.203 1.00 0.00 N ATOM 70 CA GLU A 6 -1.410 -3.698 -3.417 1.00 0.00 C ATOM 71 C GLU A 6 -0.165 -3.747 -4.288 1.00 0.00 C ATOM 72 O GLU A 6 -0.234 -4.138 -5.455 1.00 0.00 O ATOM 73 CB GLU A 6 -1.698 -5.063 -2.788 1.00 0.00 C ATOM 74 CG GLU A 6 -3.075 -5.123 -2.142 1.00 0.00 C ATOM 75 CD GLU A 6 -3.500 -6.519 -1.741 1.00 0.00 C ATOM 76 OE1 GLU A 6 -2.885 -7.498 -2.212 1.00 0.00 O ATOM 77 OE2 GLU A 6 -4.465 -6.640 -0.959 1.00 0.00 O ATOM 0 H GLU A 6 -3.273 -3.971 -4.323 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.233 -2.984 -2.612 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.624 -5.836 -3.553 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.938 -5.283 -2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.080 -4.484 -1.259 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.810 -4.714 -2.836 1.00 0.00 H new ATOM 84 N CYS A 7 0.955 -3.319 -3.723 1.00 0.00 N ATOM 85 CA CYS A 7 2.222 -3.293 -4.448 1.00 0.00 C ATOM 86 C CYS A 7 2.520 -4.673 -5.030 1.00 0.00 C ATOM 87 O CYS A 7 2.501 -5.669 -4.309 1.00 0.00 O ATOM 88 CB CYS A 7 3.362 -2.847 -3.521 1.00 0.00 C ATOM 89 SG CYS A 7 4.912 -2.411 -4.388 1.00 0.00 S ATOM 0 H CYS A 7 1.014 -2.983 -2.762 1.00 0.00 H new ATOM 0 HA CYS A 7 2.143 -2.576 -5.265 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.028 -1.985 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.570 -3.647 -2.810 1.00 0.00 H new ATOM 94 N PRO A 8 2.774 -4.747 -6.351 1.00 0.00 N ATOM 95 CA PRO A 8 3.051 -6.013 -7.047 1.00 0.00 C ATOM 96 C PRO A 8 4.143 -6.830 -6.368 1.00 0.00 C ATOM 97 O PRO A 8 4.049 -8.050 -6.262 1.00 0.00 O ATOM 98 CB PRO A 8 3.508 -5.559 -8.434 1.00 0.00 C ATOM 99 CG PRO A 8 2.846 -4.241 -8.635 1.00 0.00 C ATOM 100 CD PRO A 8 2.779 -3.599 -7.277 1.00 0.00 C ATOM 0 HA PRO A 8 2.179 -6.667 -7.060 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.593 -5.469 -8.484 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.211 -6.273 -9.202 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.412 -3.622 -9.331 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.849 -4.366 -9.057 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.633 -2.945 -7.100 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.882 -2.990 -7.165 1.00 0.00 H new ATOM 108 N THR A 9 5.172 -6.147 -5.896 1.00 0.00 N ATOM 109 CA THR A 9 6.270 -6.802 -5.212 1.00 0.00 C ATOM 110 C THR A 9 6.019 -6.814 -3.708 1.00 0.00 C ATOM 111 O THR A 9 6.874 -6.400 -2.924 1.00 0.00 O ATOM 112 CB THR A 9 7.604 -6.091 -5.506 1.00 0.00 C ATOM 113 OG1 THR A 9 7.483 -4.696 -5.197 1.00 0.00 O ATOM 114 CG2 THR A 9 8.000 -6.260 -6.966 1.00 0.00 C ATOM 0 H THR A 9 5.268 -5.135 -5.975 1.00 0.00 H new ATOM 0 HA THR A 9 6.333 -7.827 -5.578 1.00 0.00 H new ATOM 0 HB THR A 9 8.379 -6.540 -4.885 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.153 -4.591 -4.280 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.945 -5.749 -7.148 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.111 -7.320 -7.192 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.227 -5.832 -7.604 1.00 0.00 H new ATOM 122 N TRP A 10 4.837 -7.265 -3.315 1.00 0.00 N ATOM 123 CA TRP A 10 4.467 -7.311 -1.913 1.00 0.00 C ATOM 124 C TRP A 10 3.369 -8.344 -1.689 1.00 0.00 C ATOM 125 O TRP A 10 2.430 -8.447 -2.476 1.00 0.00 O ATOM 126 CB TRP A 10 3.985 -5.935 -1.444 1.00 0.00 C ATOM 127 CG TRP A 10 3.990 -5.783 0.044 1.00 0.00 C ATOM 128 CD1 TRP A 10 3.108 -6.332 0.927 1.00 0.00 C ATOM 129 CD2 TRP A 10 4.915 -5.015 0.819 1.00 0.00 C ATOM 130 NE1 TRP A 10 3.441 -5.969 2.211 1.00 0.00 N ATOM 131 CE2 TRP A 10 4.546 -5.155 2.170 1.00 0.00 C ATOM 132 CE3 TRP A 10 6.024 -4.227 0.500 1.00 0.00 C ATOM 133 CZ2 TRP A 10 5.252 -4.533 3.201 1.00 0.00 C ATOM 134 CZ3 TRP A 10 6.719 -3.612 1.522 1.00 0.00 C ATOM 135 CH2 TRP A 10 6.331 -3.768 2.857 1.00 0.00 C ATOM 0 H TRP A 10 4.117 -7.605 -3.952 1.00 0.00 H new ATOM 0 HA TRP A 10 5.346 -7.595 -1.335 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.620 -5.166 -1.883 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.975 -5.765 -1.816 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.271 -6.959 0.658 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.948 -6.257 3.056 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.332 -4.101 -0.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.956 -4.652 4.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.577 -3.000 1.287 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.896 -3.273 3.633 1.00 0.00 H new ATOM 146 N ASP A 11 3.505 -9.104 -0.616 1.00 0.00 N ATOM 147 CA ASP A 11 2.541 -10.142 -0.271 1.00 0.00 C ATOM 148 C ASP A 11 2.488 -10.346 1.238 1.00 0.00 C ATOM 149 O ASP A 11 1.465 -10.757 1.792 1.00 0.00 O ATOM 150 CB ASP A 11 2.916 -11.466 -0.958 1.00 0.00 C ATOM 151 CG ASP A 11 4.333 -11.929 -0.637 1.00 0.00 C ATOM 152 OD1 ASP A 11 4.620 -12.221 0.547 1.00 0.00 O ATOM 153 OD2 ASP A 11 5.162 -11.988 -1.566 1.00 0.00 O ATOM 0 H ASP A 11 4.282 -9.022 0.040 1.00 0.00 H new ATOM 0 HA ASP A 11 1.558 -9.823 -0.618 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.210 -12.239 -0.653 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.814 -11.350 -2.037 1.00 0.00 H new ATOM 158 N SER A 12 3.615 -10.089 1.882 1.00 0.00 N ATOM 159 CA SER A 12 3.760 -10.273 3.314 1.00 0.00 C ATOM 160 C SER A 12 3.020 -9.213 4.133 1.00 0.00 C ATOM 161 O SER A 12 2.441 -8.264 3.595 1.00 0.00 O ATOM 162 CB SER A 12 5.245 -10.273 3.666 1.00 0.00 C ATOM 163 OG SER A 12 5.955 -11.212 2.873 1.00 0.00 O ATOM 0 H SER A 12 4.458 -9.745 1.422 1.00 0.00 H new ATOM 0 HA SER A 12 3.305 -11.229 3.572 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.659 -9.276 3.513 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.372 -10.513 4.722 1.00 0.00 H new ATOM 0 HG SER A 12 5.372 -11.544 2.158 1.00 0.00 H new ATOM 169 N VAL A 13 3.053 -9.398 5.446 1.00 0.00 N ATOM 170 CA VAL A 13 2.401 -8.497 6.382 1.00 0.00 C ATOM 171 C VAL A 13 3.233 -7.233 6.596 1.00 0.00 C ATOM 172 O VAL A 13 4.433 -7.304 6.864 1.00 0.00 O ATOM 173 CB VAL A 13 2.180 -9.201 7.743 1.00 0.00 C ATOM 174 CG1 VAL A 13 1.564 -8.258 8.765 1.00 0.00 C ATOM 175 CG2 VAL A 13 1.312 -10.439 7.566 1.00 0.00 C ATOM 0 H VAL A 13 3.534 -10.179 5.891 1.00 0.00 H new ATOM 0 HA VAL A 13 1.437 -8.216 5.957 1.00 0.00 H new ATOM 0 HB VAL A 13 3.155 -9.507 8.122 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.423 -8.786 9.708 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.227 -7.407 8.921 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.600 -7.905 8.399 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.166 -10.922 8.532 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.345 -10.149 7.155 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.803 -11.133 6.884 1.00 0.00 H new ATOM 185 N CYS A 14 2.583 -6.084 6.476 1.00 0.00 N ATOM 186 CA CYS A 14 3.243 -4.799 6.662 1.00 0.00 C ATOM 187 C CYS A 14 3.576 -4.562 8.130 1.00 0.00 C ATOM 188 O CYS A 14 2.713 -4.672 9.003 1.00 0.00 O ATOM 189 CB CYS A 14 2.354 -3.669 6.137 1.00 0.00 C ATOM 190 SG CYS A 14 2.560 -2.082 7.009 1.00 0.00 S ATOM 0 H CYS A 14 1.591 -6.016 6.249 1.00 0.00 H new ATOM 0 HA CYS A 14 4.176 -4.812 6.098 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.566 -3.518 5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.312 -3.978 6.212 1.00 0.00 H new ATOM 195 N ILE A 15 4.832 -4.234 8.390 1.00 0.00 N ATOM 196 CA ILE A 15 5.294 -3.976 9.745 1.00 0.00 C ATOM 197 C ILE A 15 5.351 -2.472 10.011 1.00 0.00 C ATOM 198 O ILE A 15 5.247 -2.023 11.152 1.00 0.00 O ATOM 199 CB ILE A 15 6.689 -4.601 9.985 1.00 0.00 C ATOM 200 CG1 ILE A 15 6.680 -6.083 9.595 1.00 0.00 C ATOM 201 CG2 ILE A 15 7.109 -4.439 11.442 1.00 0.00 C ATOM 202 CD1 ILE A 15 8.033 -6.754 9.706 1.00 0.00 C ATOM 0 H ILE A 15 5.554 -4.140 7.675 1.00 0.00 H new ATOM 0 HA ILE A 15 4.585 -4.436 10.433 1.00 0.00 H new ATOM 0 HB ILE A 15 7.413 -4.078 9.360 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.970 -6.612 10.231 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.322 -6.177 8.570 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.093 -4.885 11.589 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.150 -3.379 11.693 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.385 -4.937 12.087 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.945 -7.800 9.413 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.743 -6.252 9.049 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.386 -6.693 10.736 1.00 0.00 H new ATOM 214 N ASN A 16 5.520 -1.692 8.948 1.00 0.00 N ATOM 215 CA ASN A 16 5.601 -0.243 9.074 1.00 0.00 C ATOM 216 C ASN A 16 5.150 0.436 7.780 1.00 0.00 C ATOM 217 O ASN A 16 5.232 -0.150 6.700 1.00 0.00 O ATOM 218 CB ASN A 16 7.039 0.166 9.437 1.00 0.00 C ATOM 219 CG ASN A 16 7.178 1.634 9.807 1.00 0.00 C ATOM 220 OD1 ASN A 16 7.130 2.516 8.950 1.00 0.00 O ATOM 221 ND2 ASN A 16 7.351 1.905 11.091 1.00 0.00 N ATOM 0 H ASN A 16 5.603 -2.039 7.992 1.00 0.00 H new ATOM 0 HA ASN A 16 4.933 0.083 9.871 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.382 -0.445 10.272 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.694 -0.051 8.593 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.450 2.872 11.399 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.385 1.147 11.772 1.00 0.00 H new ATOM 228 N LYS A 17 4.664 1.665 7.912 1.00 0.00 N ATOM 229 CA LYS A 17 4.179 2.458 6.784 1.00 0.00 C ATOM 230 C LYS A 17 5.290 2.743 5.766 1.00 0.00 C ATOM 231 O LYS A 17 5.048 2.710 4.560 1.00 0.00 O ATOM 232 CB LYS A 17 3.603 3.780 7.317 1.00 0.00 C ATOM 233 CG LYS A 17 3.070 4.734 6.254 1.00 0.00 C ATOM 234 CD LYS A 17 1.640 4.402 5.854 1.00 0.00 C ATOM 235 CE LYS A 17 0.945 5.602 5.219 1.00 0.00 C ATOM 236 NZ LYS A 17 1.629 6.060 3.982 1.00 0.00 N ATOM 0 H LYS A 17 4.594 2.144 8.810 1.00 0.00 H new ATOM 0 HA LYS A 17 3.406 1.888 6.269 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.796 3.551 8.014 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.379 4.293 7.885 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.113 5.756 6.630 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.712 4.691 5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.642 3.568 5.152 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.081 4.079 6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.087 5.340 4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.911 6.421 5.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.141 6.897 3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.616 6.304 4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.610 5.300 3.273 1.00 0.00 H new ATOM 250 N LYS A 18 6.496 3.037 6.260 1.00 0.00 N ATOM 251 CA LYS A 18 7.641 3.356 5.395 1.00 0.00 C ATOM 252 C LYS A 18 7.875 2.293 4.307 1.00 0.00 C ATOM 253 O LYS A 18 7.878 2.632 3.124 1.00 0.00 O ATOM 254 CB LYS A 18 8.911 3.568 6.230 1.00 0.00 C ATOM 255 CG LYS A 18 10.115 4.011 5.410 1.00 0.00 C ATOM 256 CD LYS A 18 11.334 4.263 6.285 1.00 0.00 C ATOM 257 CE LYS A 18 11.807 2.992 6.974 1.00 0.00 C ATOM 258 NZ LYS A 18 13.016 3.232 7.808 1.00 0.00 N ATOM 0 H LYS A 18 6.707 3.061 7.258 1.00 0.00 H new ATOM 0 HA LYS A 18 7.398 4.286 4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.710 4.316 6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.155 2.639 6.746 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.351 3.247 4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.867 4.920 4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.142 4.668 5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.093 5.016 7.036 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.006 2.598 7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.028 2.233 6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.308 2.342 8.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.788 3.584 7.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.798 3.938 8.540 1.00 0.00 H new ATOM 272 N PRO A 19 8.072 0.999 4.668 1.00 0.00 N ATOM 273 CA PRO A 19 8.291 -0.072 3.679 1.00 0.00 C ATOM 274 C PRO A 19 7.231 -0.066 2.582 1.00 0.00 C ATOM 275 O PRO A 19 7.538 -0.221 1.395 1.00 0.00 O ATOM 276 CB PRO A 19 8.168 -1.347 4.516 1.00 0.00 C ATOM 277 CG PRO A 19 8.606 -0.936 5.873 1.00 0.00 C ATOM 278 CD PRO A 19 8.106 0.470 6.047 1.00 0.00 C ATOM 0 HA PRO A 19 9.246 0.034 3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.144 -1.721 4.524 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.795 -2.145 4.120 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.193 -1.597 6.636 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.691 -0.981 5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.119 0.490 6.509 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.768 1.055 6.685 1.00 0.00 H new ATOM 286 N CYS A 20 5.985 0.126 2.993 1.00 0.00 N ATOM 287 CA CYS A 20 4.868 0.166 2.065 1.00 0.00 C ATOM 288 C CYS A 20 5.014 1.346 1.108 1.00 0.00 C ATOM 289 O CYS A 20 4.943 1.180 -0.111 1.00 0.00 O ATOM 290 CB CYS A 20 3.549 0.261 2.838 1.00 0.00 C ATOM 291 SG CYS A 20 2.061 0.131 1.798 1.00 0.00 S ATOM 0 H CYS A 20 5.723 0.257 3.970 1.00 0.00 H new ATOM 0 HA CYS A 20 4.864 -0.752 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.524 -0.529 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.522 1.210 3.373 1.00 0.00 H new ATOM 296 N VAL A 21 5.248 2.533 1.665 1.00 0.00 N ATOM 297 CA VAL A 21 5.424 3.739 0.862 1.00 0.00 C ATOM 298 C VAL A 21 6.559 3.560 -0.137 1.00 0.00 C ATOM 299 O VAL A 21 6.452 3.985 -1.281 1.00 0.00 O ATOM 300 CB VAL A 21 5.717 4.978 1.741 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.867 6.230 0.887 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.624 5.171 2.777 1.00 0.00 C ATOM 0 H VAL A 21 5.320 2.684 2.671 1.00 0.00 H new ATOM 0 HA VAL A 21 4.487 3.904 0.330 1.00 0.00 H new ATOM 0 HB VAL A 21 6.660 4.805 2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.072 7.086 1.529 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.691 6.096 0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.945 6.405 0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.849 6.047 3.385 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.667 5.314 2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.570 4.290 3.417 1.00 0.00 H new ATOM 312 N ALA A 22 7.639 2.920 0.299 1.00 0.00 N ATOM 313 CA ALA A 22 8.788 2.679 -0.566 1.00 0.00 C ATOM 314 C ALA A 22 8.395 1.820 -1.768 1.00 0.00 C ATOM 315 O ALA A 22 8.737 2.137 -2.912 1.00 0.00 O ATOM 316 CB ALA A 22 9.911 2.017 0.218 1.00 0.00 C ATOM 0 H ALA A 22 7.743 2.559 1.247 1.00 0.00 H new ATOM 0 HA ALA A 22 9.142 3.640 -0.938 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.762 1.843 -0.441 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.214 2.667 1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.563 1.065 0.619 1.00 0.00 H new ATOM 322 N CYS A 23 7.661 0.741 -1.504 1.00 0.00 N ATOM 323 CA CYS A 23 7.207 -0.156 -2.563 1.00 0.00 C ATOM 324 C CYS A 23 6.295 0.601 -3.524 1.00 0.00 C ATOM 325 O CYS A 23 6.438 0.523 -4.751 1.00 0.00 O ATOM 326 CB CYS A 23 6.456 -1.350 -1.961 1.00 0.00 C ATOM 327 SG CYS A 23 6.379 -2.822 -3.042 1.00 0.00 S ATOM 0 H CYS A 23 7.368 0.467 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 23 8.075 -0.527 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.936 -1.629 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.440 -1.039 -1.719 1.00 0.00 H new ATOM 332 N CYS A 24 5.365 1.338 -2.944 1.00 0.00 N ATOM 333 CA CYS A 24 4.408 2.128 -3.698 1.00 0.00 C ATOM 334 C CYS A 24 5.092 3.248 -4.478 1.00 0.00 C ATOM 335 O CYS A 24 4.709 3.554 -5.604 1.00 0.00 O ATOM 336 CB CYS A 24 3.374 2.710 -2.738 1.00 0.00 C ATOM 337 SG CYS A 24 2.438 1.449 -1.818 1.00 0.00 S ATOM 0 H CYS A 24 5.252 1.406 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 24 3.919 1.478 -4.424 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.879 3.365 -2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.676 3.329 -3.302 1.00 0.00 H new ATOM 342 N LYS A 25 6.091 3.871 -3.870 1.00 0.00 N ATOM 343 CA LYS A 25 6.805 4.968 -4.503 1.00 0.00 C ATOM 344 C LYS A 25 7.524 4.504 -5.761 1.00 0.00 C ATOM 345 O LYS A 25 7.414 5.140 -6.808 1.00 0.00 O ATOM 346 CB LYS A 25 7.796 5.603 -3.525 1.00 0.00 C ATOM 347 CG LYS A 25 8.259 6.992 -3.942 1.00 0.00 C ATOM 348 CD LYS A 25 7.077 7.911 -4.225 1.00 0.00 C ATOM 349 CE LYS A 25 6.158 8.042 -3.018 1.00 0.00 C ATOM 350 NZ LYS A 25 4.888 8.733 -3.366 1.00 0.00 N ATOM 0 H LYS A 25 6.426 3.634 -2.936 1.00 0.00 H new ATOM 0 HA LYS A 25 6.071 5.720 -4.792 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.333 5.664 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.666 4.953 -3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.876 7.423 -3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.884 6.917 -4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.444 8.897 -4.511 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.511 7.524 -5.072 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.936 7.052 -2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.669 8.595 -2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.253 8.729 -2.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.091 9.715 -3.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.430 8.239 -4.158 1.00 0.00 H new ATOM 364 N LYS A 26 8.248 3.391 -5.664 1.00 0.00 N ATOM 365 CA LYS A 26 8.965 2.862 -6.819 1.00 0.00 C ATOM 366 C LYS A 26 7.981 2.384 -7.887 1.00 0.00 C ATOM 367 O LYS A 26 8.286 2.408 -9.076 1.00 0.00 O ATOM 368 CB LYS A 26 9.918 1.728 -6.418 1.00 0.00 C ATOM 369 CG LYS A 26 9.224 0.533 -5.795 1.00 0.00 C ATOM 370 CD LYS A 26 10.176 -0.632 -5.593 1.00 0.00 C ATOM 371 CE LYS A 26 9.457 -1.824 -4.986 1.00 0.00 C ATOM 372 NZ LYS A 26 8.246 -2.195 -5.769 1.00 0.00 N ATOM 0 H LYS A 26 8.353 2.845 -4.809 1.00 0.00 H new ATOM 0 HA LYS A 26 9.568 3.670 -7.235 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.466 1.398 -7.301 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.653 2.117 -5.713 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.795 0.822 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.397 0.220 -6.433 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.616 -0.916 -6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.996 -0.328 -4.943 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.137 -2.675 -4.942 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.170 -1.592 -3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.057 -3.211 -5.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.430 -1.650 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.404 -1.983 -6.775 1.00 0.00 H new ATOM 386 N ALA A 27 6.792 1.960 -7.456 1.00 0.00 N ATOM 387 CA ALA A 27 5.765 1.497 -8.387 1.00 0.00 C ATOM 388 C ALA A 27 4.947 2.672 -8.939 1.00 0.00 C ATOM 389 O ALA A 27 3.951 2.478 -9.643 1.00 0.00 O ATOM 390 CB ALA A 27 4.859 0.481 -7.708 1.00 0.00 C ATOM 0 H ALA A 27 6.518 1.928 -6.474 1.00 0.00 H new ATOM 0 HA ALA A 27 6.261 1.014 -9.229 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.098 0.144 -8.412 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.452 -0.372 -7.378 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.377 0.942 -6.846 1.00 0.00 H new ATOM 396 N LYS A 28 5.385 3.886 -8.604 1.00 0.00 N ATOM 397 CA LYS A 28 4.741 5.124 -9.031 1.00 0.00 C ATOM 398 C LYS A 28 3.343 5.254 -8.433 1.00 0.00 C ATOM 399 O LYS A 28 2.337 5.209 -9.140 1.00 0.00 O ATOM 400 CB LYS A 28 4.697 5.255 -10.567 1.00 0.00 C ATOM 401 CG LYS A 28 4.630 6.704 -11.071 1.00 0.00 C ATOM 402 CD LYS A 28 3.276 7.353 -10.798 1.00 0.00 C ATOM 403 CE LYS A 28 3.290 8.853 -11.046 1.00 0.00 C ATOM 404 NZ LYS A 28 1.970 9.475 -10.744 1.00 0.00 N ATOM 0 H LYS A 28 6.208 4.037 -8.021 1.00 0.00 H new ATOM 0 HA LYS A 28 5.350 5.945 -8.654 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.581 4.776 -10.987 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.831 4.711 -10.943 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.414 7.289 -10.591 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.829 6.723 -12.142 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.520 6.890 -11.432 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.986 7.161 -9.765 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.060 9.316 -10.429 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.554 9.047 -12.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.557 9.854 -11.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.332 8.758 -10.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.099 10.247 -10.059 1.00 0.00 H new ATOM 418 N PHE A 29 3.299 5.437 -7.127 1.00 0.00 N ATOM 419 CA PHE A 29 2.043 5.622 -6.410 1.00 0.00 C ATOM 420 C PHE A 29 2.179 6.821 -5.478 1.00 0.00 C ATOM 421 O PHE A 29 3.273 7.097 -4.969 1.00 0.00 O ATOM 422 CB PHE A 29 1.634 4.375 -5.613 1.00 0.00 C ATOM 423 CG PHE A 29 1.087 3.252 -6.454 1.00 0.00 C ATOM 424 CD1 PHE A 29 1.933 2.400 -7.140 1.00 0.00 C ATOM 425 CD2 PHE A 29 -0.281 3.036 -6.535 1.00 0.00 C ATOM 426 CE1 PHE A 29 1.428 1.358 -7.896 1.00 0.00 C ATOM 427 CE2 PHE A 29 -0.791 1.995 -7.287 1.00 0.00 C ATOM 428 CZ PHE A 29 0.065 1.155 -7.969 1.00 0.00 C ATOM 0 H PHE A 29 4.127 5.462 -6.532 1.00 0.00 H new ATOM 0 HA PHE A 29 1.257 5.797 -7.144 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.501 4.011 -5.061 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.883 4.660 -4.876 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.001 2.550 -7.085 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.956 3.690 -6.003 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.101 0.703 -8.430 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.858 1.839 -7.341 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.330 0.341 -8.558 1.00 0.00 H new ATOM 438 N SER A 30 1.084 7.542 -5.275 1.00 0.00 N ATOM 439 CA SER A 30 1.084 8.724 -4.421 1.00 0.00 C ATOM 440 C SER A 30 1.515 8.364 -3.003 1.00 0.00 C ATOM 441 O SER A 30 2.398 9.007 -2.430 1.00 0.00 O ATOM 442 CB SER A 30 -0.307 9.358 -4.411 1.00 0.00 C ATOM 443 OG SER A 30 -0.823 9.459 -5.728 1.00 0.00 O ATOM 0 H SER A 30 0.179 7.327 -5.693 1.00 0.00 H new ATOM 0 HA SER A 30 1.799 9.444 -4.820 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.980 8.760 -3.797 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.257 10.348 -3.958 1.00 0.00 H new ATOM 0 HG SER A 30 -1.714 9.866 -5.700 1.00 0.00 H new ATOM 449 N ASP A 31 0.913 7.319 -2.459 1.00 0.00 N ATOM 450 CA ASP A 31 1.244 6.851 -1.118 1.00 0.00 C ATOM 451 C ASP A 31 0.731 5.432 -0.920 1.00 0.00 C ATOM 452 O ASP A 31 -0.247 5.024 -1.549 1.00 0.00 O ATOM 453 CB ASP A 31 0.646 7.765 -0.040 1.00 0.00 C ATOM 454 CG ASP A 31 1.196 7.451 1.343 1.00 0.00 C ATOM 455 OD1 ASP A 31 2.236 6.763 1.430 1.00 0.00 O ATOM 456 OD2 ASP A 31 0.598 7.886 2.350 1.00 0.00 O ATOM 0 H ASP A 31 0.188 6.774 -2.926 1.00 0.00 H new ATOM 0 HA ASP A 31 2.329 6.869 -1.019 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.859 8.805 -0.287 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.438 7.655 -0.032 1.00 0.00 H new ATOM 461 N GLY A 32 1.387 4.697 -0.042 1.00 0.00 N ATOM 462 CA GLY A 32 0.990 3.339 0.248 1.00 0.00 C ATOM 463 C GLY A 32 0.486 3.208 1.663 1.00 0.00 C ATOM 464 O GLY A 32 1.005 3.852 2.575 1.00 0.00 O ATOM 0 H GLY A 32 2.199 5.022 0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.211 3.029 -0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.837 2.670 0.098 1.00 0.00 H new ATOM 468 N HIS A 33 -0.526 2.388 1.854 1.00 0.00 N ATOM 469 CA HIS A 33 -1.103 2.192 3.170 1.00 0.00 C ATOM 470 C HIS A 33 -1.391 0.721 3.415 1.00 0.00 C ATOM 471 O HIS A 33 -1.963 0.031 2.575 1.00 0.00 O ATOM 472 CB HIS A 33 -2.385 3.020 3.316 1.00 0.00 C ATOM 473 CG HIS A 33 -3.490 2.621 2.375 1.00 0.00 C ATOM 474 ND1 HIS A 33 -4.445 1.679 2.697 1.00 0.00 N ATOM 475 CD2 HIS A 33 -3.768 3.013 1.106 1.00 0.00 C ATOM 476 CE1 HIS A 33 -5.257 1.511 1.672 1.00 0.00 C ATOM 477 NE2 HIS A 33 -4.872 2.309 0.697 1.00 0.00 N ATOM 0 H HIS A 33 -0.968 1.844 1.113 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.383 2.528 3.916 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.746 2.931 4.341 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.146 4.071 3.152 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.512 1.189 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.222 3.743 0.526 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.097 0.833 1.637 1.00 0.00 H new ATOM 485 N CYS A 34 -0.988 0.255 4.572 1.00 0.00 N ATOM 486 CA CYS A 34 -1.188 -1.131 4.953 1.00 0.00 C ATOM 487 C CYS A 34 -2.660 -1.384 5.275 1.00 0.00 C ATOM 488 O CYS A 34 -3.297 -0.583 5.963 1.00 0.00 O ATOM 489 CB CYS A 34 -0.293 -1.449 6.147 1.00 0.00 C ATOM 490 SG CYS A 34 1.401 -0.798 5.952 1.00 0.00 S ATOM 0 H CYS A 34 -0.514 0.819 5.277 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.918 -1.788 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.737 -1.030 7.050 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.249 -2.529 6.285 1.00 0.00 H new ATOM 495 N SER A 35 -3.205 -2.477 4.750 1.00 0.00 N ATOM 496 CA SER A 35 -4.607 -2.812 4.964 1.00 0.00 C ATOM 497 C SER A 35 -4.861 -3.326 6.383 1.00 0.00 C ATOM 498 O SER A 35 -3.947 -3.402 7.205 1.00 0.00 O ATOM 499 CB SER A 35 -5.069 -3.845 3.932 1.00 0.00 C ATOM 500 OG SER A 35 -4.175 -4.942 3.861 1.00 0.00 O ATOM 0 H SER A 35 -2.696 -3.146 4.173 1.00 0.00 H new ATOM 0 HA SER A 35 -5.187 -1.897 4.839 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.065 -4.202 4.194 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.147 -3.373 2.952 1.00 0.00 H new ATOM 0 HG SER A 35 -4.498 -5.584 3.195 1.00 0.00 H new ATOM 506 N LYS A 36 -6.113 -3.661 6.664 1.00 0.00 N ATOM 507 CA LYS A 36 -6.503 -4.155 7.979 1.00 0.00 C ATOM 508 C LYS A 36 -6.477 -5.683 8.041 1.00 0.00 C ATOM 509 O LYS A 36 -6.239 -6.258 9.098 1.00 0.00 O ATOM 510 CB LYS A 36 -7.901 -3.639 8.340 1.00 0.00 C ATOM 511 CG LYS A 36 -8.474 -4.259 9.605 1.00 0.00 C ATOM 512 CD LYS A 36 -9.828 -3.669 9.960 1.00 0.00 C ATOM 513 CE LYS A 36 -10.441 -4.369 11.163 1.00 0.00 C ATOM 514 NZ LYS A 36 -9.557 -4.302 12.361 1.00 0.00 N ATOM 0 H LYS A 36 -6.880 -3.599 5.995 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.778 -3.781 8.702 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.858 -2.557 8.464 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.578 -3.839 7.509 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.571 -5.336 9.470 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.781 -4.103 10.432 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.719 -2.606 10.173 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.499 -3.756 9.106 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.403 -3.912 11.397 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.636 -5.412 10.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.078 -4.638 13.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.721 -4.902 12.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.254 -3.319 12.514 1.00 0.00 H new ATOM 528 N ILE A 37 -6.761 -6.327 6.912 1.00 0.00 N ATOM 529 CA ILE A 37 -6.804 -7.787 6.847 1.00 0.00 C ATOM 530 C ILE A 37 -5.409 -8.406 6.982 1.00 0.00 C ATOM 531 O ILE A 37 -4.874 -8.519 8.079 1.00 0.00 O ATOM 532 CB ILE A 37 -7.453 -8.273 5.531 1.00 0.00 C ATOM 533 CG1 ILE A 37 -8.702 -7.448 5.208 1.00 0.00 C ATOM 534 CG2 ILE A 37 -7.811 -9.753 5.630 1.00 0.00 C ATOM 535 CD1 ILE A 37 -9.300 -7.765 3.853 1.00 0.00 C ATOM 0 H ILE A 37 -6.965 -5.861 6.028 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.413 -8.115 7.689 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.732 -8.139 4.724 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.453 -7.623 5.978 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -8.448 -6.389 5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.267 -10.080 4.696 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -6.908 -10.334 5.816 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.514 -9.903 6.449 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.181 -7.144 3.690 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.565 -7.563 3.074 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.585 -8.816 3.818 1.00 0.00 H new ATOM 547 N LEU A 38 -4.828 -8.822 5.856 1.00 0.00 N ATOM 548 CA LEU A 38 -3.505 -9.444 5.858 1.00 0.00 C ATOM 549 C LEU A 38 -2.407 -8.405 6.053 1.00 0.00 C ATOM 550 O LEU A 38 -1.218 -8.719 6.006 1.00 0.00 O ATOM 551 CB LEU A 38 -3.272 -10.196 4.548 1.00 0.00 C ATOM 552 CG LEU A 38 -2.053 -11.116 4.553 1.00 0.00 C ATOM 553 CD1 LEU A 38 -2.207 -12.207 5.603 1.00 0.00 C ATOM 554 CD2 LEU A 38 -1.828 -11.726 3.179 1.00 0.00 C ATOM 0 H LEU A 38 -5.253 -8.739 4.932 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.468 -10.146 6.691 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.158 -10.789 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.160 -9.470 3.742 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.179 -10.516 4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.328 -12.851 5.590 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.309 -11.752 6.588 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.095 -12.800 5.384 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.954 -12.377 3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.704 -12.307 2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.664 -10.932 2.451 1.00 0.00 H new ATOM 566 N ARG A 39 -2.826 -7.169 6.268 1.00 0.00 N ATOM 567 CA ARG A 39 -1.913 -6.056 6.477 1.00 0.00 C ATOM 568 C ARG A 39 -1.043 -5.845 5.237 1.00 0.00 C ATOM 569 O ARG A 39 0.106 -5.422 5.328 1.00 0.00 O ATOM 570 CB ARG A 39 -1.053 -6.311 7.723 1.00 0.00 C ATOM 571 CG ARG A 39 -0.405 -5.066 8.303 1.00 0.00 C ATOM 572 CD ARG A 39 -1.447 -4.044 8.709 1.00 0.00 C ATOM 573 NE ARG A 39 -0.852 -2.873 9.350 1.00 0.00 N ATOM 574 CZ ARG A 39 -1.526 -1.757 9.619 1.00 0.00 C ATOM 575 NH1 ARG A 39 -2.785 -1.626 9.208 1.00 0.00 N ATOM 576 NH2 ARG A 39 -0.935 -0.762 10.273 1.00 0.00 N ATOM 0 H ARG A 39 -3.811 -6.908 6.303 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.489 -5.145 6.641 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.674 -6.773 8.490 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.272 -7.028 7.470 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.199 -5.337 9.169 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.270 -4.628 7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.007 -3.729 7.828 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.160 -4.506 9.391 1.00 0.00 H new ATOM 0 HE ARG A 39 0.135 -2.913 9.605 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.233 -2.380 8.687 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.302 -0.771 9.414 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.037 -0.853 10.570 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.453 0.092 10.478 1.00 0.00 H new ATOM 590 N ARG A 40 -1.615 -6.138 4.074 1.00 0.00 N ATOM 591 CA ARG A 40 -0.912 -5.974 2.806 1.00 0.00 C ATOM 592 C ARG A 40 -0.688 -4.498 2.495 1.00 0.00 C ATOM 593 O ARG A 40 -1.417 -3.632 2.984 1.00 0.00 O ATOM 594 CB ARG A 40 -1.693 -6.612 1.663 1.00 0.00 C ATOM 595 CG ARG A 40 -1.748 -8.127 1.709 1.00 0.00 C ATOM 596 CD ARG A 40 -2.398 -8.658 0.448 1.00 0.00 C ATOM 597 NE ARG A 40 -2.463 -10.113 0.399 1.00 0.00 N ATOM 598 CZ ARG A 40 -2.885 -10.784 -0.672 1.00 0.00 C ATOM 599 NH1 ARG A 40 -3.227 -10.123 -1.775 1.00 0.00 N ATOM 600 NH2 ARG A 40 -2.946 -12.112 -0.647 1.00 0.00 N ATOM 0 H ARG A 40 -2.567 -6.492 3.983 1.00 0.00 H new ATOM 0 HA ARG A 40 0.053 -6.472 2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.711 -6.223 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.245 -6.306 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.741 -8.533 1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.311 -8.453 2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.407 -8.254 0.370 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.843 -8.297 -0.418 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.172 -10.642 1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.166 -9.105 -1.799 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.550 -10.634 -2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.669 -12.620 0.193 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.269 -12.623 -1.468 1.00 0.00 H new ATOM 614 N CYS A 41 0.317 -4.220 1.681 1.00 0.00 N ATOM 615 CA CYS A 41 0.643 -2.855 1.297 1.00 0.00 C ATOM 616 C CYS A 41 -0.232 -2.378 0.139 1.00 0.00 C ATOM 617 O CYS A 41 0.068 -2.642 -1.025 1.00 0.00 O ATOM 618 CB CYS A 41 2.118 -2.763 0.906 1.00 0.00 C ATOM 619 SG CYS A 41 2.632 -1.124 0.311 1.00 0.00 S ATOM 0 H CYS A 41 0.926 -4.927 1.270 1.00 0.00 H new ATOM 0 HA CYS A 41 0.451 -2.209 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.728 -3.032 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.323 -3.500 0.129 1.00 0.00 H new ATOM 624 N LEU A 42 -1.302 -1.662 0.463 1.00 0.00 N ATOM 625 CA LEU A 42 -2.203 -1.128 -0.551 1.00 0.00 C ATOM 626 C LEU A 42 -1.695 0.225 -1.025 1.00 0.00 C ATOM 627 O LEU A 42 -1.621 1.171 -0.245 1.00 0.00 O ATOM 628 CB LEU A 42 -3.624 -0.982 0.009 1.00 0.00 C ATOM 629 CG LEU A 42 -4.509 -2.231 -0.086 1.00 0.00 C ATOM 630 CD1 LEU A 42 -3.906 -3.387 0.693 1.00 0.00 C ATOM 631 CD2 LEU A 42 -5.909 -1.931 0.424 1.00 0.00 C ATOM 0 H LEU A 42 -1.567 -1.437 1.422 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.232 -1.822 -1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.553 -0.688 1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.120 -0.167 -0.518 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.570 -2.520 -1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.554 -4.260 0.609 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.922 -3.625 0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.809 -3.107 1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.523 -2.828 0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.857 -1.613 1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.352 -1.137 -0.176 1.00 0.00 H new ATOM 643 N CYS A 43 -1.346 0.316 -2.291 1.00 0.00 N ATOM 644 CA CYS A 43 -0.839 1.555 -2.846 1.00 0.00 C ATOM 645 C CYS A 43 -1.955 2.369 -3.483 1.00 0.00 C ATOM 646 O CYS A 43 -2.796 1.832 -4.205 1.00 0.00 O ATOM 647 CB CYS A 43 0.246 1.266 -3.882 1.00 0.00 C ATOM 648 SG CYS A 43 1.638 0.273 -3.262 1.00 0.00 S ATOM 0 H CYS A 43 -1.404 -0.454 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.412 2.137 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.206 0.747 -4.727 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.632 2.213 -4.259 1.00 0.00 H new ATOM 653 N THR A 44 -1.947 3.664 -3.221 1.00 0.00 N ATOM 654 CA THR A 44 -2.937 4.572 -3.774 1.00 0.00 C ATOM 655 C THR A 44 -2.255 5.624 -4.640 1.00 0.00 C ATOM 656 O THR A 44 -1.161 6.088 -4.308 1.00 0.00 O ATOM 657 CB THR A 44 -3.746 5.268 -2.663 1.00 0.00 C ATOM 658 OG1 THR A 44 -2.998 5.281 -1.438 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.079 4.575 -2.439 1.00 0.00 C ATOM 0 H THR A 44 -1.256 4.115 -2.621 1.00 0.00 H new ATOM 0 HA THR A 44 -3.624 3.983 -4.381 1.00 0.00 H new ATOM 0 HB THR A 44 -3.938 6.292 -2.982 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.041 5.341 -1.640 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.628 5.088 -1.649 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.661 4.599 -3.360 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.906 3.539 -2.146 1.00 0.00 H new ATOM 667 N LYS A 45 -2.889 5.993 -5.744 1.00 0.00 N ATOM 668 CA LYS A 45 -2.327 6.990 -6.649 1.00 0.00 C ATOM 669 C LYS A 45 -3.390 7.602 -7.538 1.00 0.00 C ATOM 670 O LYS A 45 -4.556 7.200 -7.511 1.00 0.00 O ATOM 671 CB LYS A 45 -1.221 6.393 -7.520 1.00 0.00 C ATOM 672 CG LYS A 45 -1.701 5.392 -8.559 1.00 0.00 C ATOM 673 CD LYS A 45 -0.557 4.996 -9.472 1.00 0.00 C ATOM 674 CE LYS A 45 -0.914 3.840 -10.385 1.00 0.00 C ATOM 675 NZ LYS A 45 0.290 3.321 -11.093 1.00 0.00 N ATOM 0 H LYS A 45 -3.792 5.619 -6.036 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.902 7.773 -6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.701 7.204 -8.030 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.492 5.904 -6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.104 4.508 -8.064 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.511 5.826 -9.146 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.265 5.855 -10.076 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.308 4.723 -8.867 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.369 3.040 -9.802 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.656 4.165 -11.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.016 2.531 -11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.709 4.080 -11.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.987 2.990 -10.396 1.00 0.00 H new ATOM 689 N GLU A 46 -2.962 8.573 -8.318 1.00 0.00 N ATOM 690 CA GLU A 46 -3.825 9.281 -9.234 1.00 0.00 C ATOM 691 C GLU A 46 -4.057 8.470 -10.508 1.00 0.00 C ATOM 692 O GLU A 46 -3.164 7.758 -10.981 1.00 0.00 O ATOM 693 CB GLU A 46 -3.211 10.647 -9.576 1.00 0.00 C ATOM 694 CG GLU A 46 -1.947 10.581 -10.435 1.00 0.00 C ATOM 695 CD GLU A 46 -0.670 10.272 -9.666 1.00 0.00 C ATOM 696 OE1 GLU A 46 -0.512 9.135 -9.173 1.00 0.00 O ATOM 697 OE2 GLU A 46 0.212 11.153 -9.593 1.00 0.00 O ATOM 0 H GLU A 46 -1.994 8.895 -8.332 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.791 9.432 -8.752 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.958 11.246 -10.097 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.977 11.168 -8.648 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.086 9.820 -11.203 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.824 11.534 -10.949 1.00 0.00 H new ATOM 704 N CYS A 47 -5.256 8.588 -11.060 1.00 0.00 N ATOM 705 CA CYS A 47 -5.618 7.890 -12.282 1.00 0.00 C ATOM 706 C CYS A 47 -6.899 8.493 -12.840 1.00 0.00 C ATOM 707 O CYS A 47 -7.536 7.870 -13.705 1.00 0.00 O ATOM 708 CB CYS A 47 -5.787 6.388 -12.037 1.00 0.00 C ATOM 709 SG CYS A 47 -7.024 5.954 -10.771 1.00 0.00 S ATOM 710 OXT CYS A 47 -7.264 9.601 -12.385 1.00 0.00 O ATOM 0 H CYS A 47 -6.001 9.168 -10.674 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.814 8.009 -13.008 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.066 5.910 -12.976 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -4.824 5.972 -11.741 1.00 0.00 H new