USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 Single : A 1 GLU N :NH3+ -146:sc= 0.873 (180deg=-0.503) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0113 K(o=-0.011,f=-1.5) USER MOD Single : A 14 HIS : no HD1:sc= -0.506 X(o=-0.51,f=-0.4) USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.124) USER MOD Single : A 29 SER OG : rot -91:sc= -0.347 USER MOD Single : A 36 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.904) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.206 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 69:sc= 0.00077 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.064 -0.905 13.751 1.00 1.00 N ATOM 2 CA GLU A 1 -11.584 -0.766 13.753 1.00 1.00 C ATOM 3 C GLU A 1 -11.086 -0.162 12.445 1.00 1.00 C ATOM 4 O GLU A 1 -11.274 -0.727 11.373 1.00 1.00 O ATOM 5 CB GLU A 1 -10.963 -2.148 13.961 1.00 1.00 C ATOM 6 CG GLU A 1 -11.580 -2.923 15.101 1.00 1.00 C ATOM 7 CD GLU A 1 -12.631 -3.913 14.637 1.00 1.00 C ATOM 8 OE1 GLU A 1 -13.204 -3.703 13.548 1.00 1.00 O ATOM 9 OE2 GLU A 1 -12.882 -4.897 15.364 1.00 1.00 O ATOM 0 H1 GLU A 1 -13.428 -0.751 14.713 1.00 1.00 H new ATOM 0 H2 GLU A 1 -13.478 -0.201 13.107 1.00 1.00 H new ATOM 0 H3 GLU A 1 -13.323 -1.860 13.432 1.00 1.00 H new ATOM 0 HA GLU A 1 -11.291 -0.095 14.560 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -11.066 -2.725 13.042 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -9.895 -2.033 14.147 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -10.796 -3.457 15.638 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -12.031 -2.225 15.807 1.00 1.00 H new ATOM 18 N ASP A 2 -10.447 0.999 12.547 1.00 1.00 N ATOM 19 CA ASP A 2 -9.922 1.686 11.371 1.00 1.00 C ATOM 20 C ASP A 2 -8.897 0.817 10.648 1.00 1.00 C ATOM 21 O ASP A 2 -7.858 0.467 11.207 1.00 1.00 O ATOM 22 CB ASP A 2 -9.284 3.015 11.772 1.00 1.00 C ATOM 23 CG ASP A 2 -8.144 2.836 12.757 1.00 1.00 C ATOM 24 OD1 ASP A 2 -8.086 1.773 13.411 1.00 1.00 O ATOM 25 OD2 ASP A 2 -7.308 3.757 12.871 1.00 1.00 O ATOM 0 H ASP A 2 -10.280 1.483 13.429 1.00 1.00 H new ATOM 0 HA ASP A 2 -10.754 1.880 10.694 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -8.914 3.521 10.880 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -10.043 3.661 12.213 1.00 1.00 H new ATOM 30 N CYS A 3 -9.198 0.469 9.402 1.00 1.00 N ATOM 31 CA CYS A 3 -8.305 -0.354 8.603 1.00 1.00 C ATOM 32 C CYS A 3 -6.943 0.309 8.441 1.00 1.00 C ATOM 33 O CYS A 3 -6.728 1.425 8.916 1.00 1.00 O ATOM 34 CB CYS A 3 -8.927 -0.627 7.230 1.00 1.00 C ATOM 35 SG CYS A 3 -9.775 -2.235 7.112 1.00 1.00 S ATOM 0 H CYS A 3 -10.056 0.746 8.925 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.160 -1.300 9.124 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.639 0.166 7.000 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.145 -0.583 6.472 1.00 1.00 H new ATOM 40 N ILE A 4 -6.023 -0.381 7.777 1.00 1.00 N ATOM 41 CA ILE A 4 -4.679 0.143 7.564 1.00 1.00 C ATOM 42 C ILE A 4 -4.713 1.478 6.823 1.00 1.00 C ATOM 43 O ILE A 4 -5.707 1.814 6.181 1.00 1.00 O ATOM 44 CB ILE A 4 -3.798 -0.842 6.775 1.00 1.00 C ATOM 45 CG1 ILE A 4 -4.390 -1.102 5.390 1.00 1.00 C ATOM 46 CG2 ILE A 4 -3.648 -2.143 7.546 1.00 1.00 C ATOM 47 CD1 ILE A 4 -4.052 -0.041 4.369 1.00 1.00 C ATOM 0 H ILE A 4 -6.183 -1.305 7.377 1.00 1.00 H new ATOM 0 HA ILE A 4 -4.247 0.289 8.554 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.811 -0.399 6.644 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -4.033 -2.066 5.029 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -5.474 -1.176 5.477 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -3.023 -2.832 6.978 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -3.183 -1.942 8.511 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -4.630 -2.589 7.702 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -4.508 -0.298 3.413 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -4.433 0.923 4.706 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -2.970 0.018 4.250 1.00 1.00 H new ATOM 59 N PRO A 5 -3.617 2.254 6.896 1.00 1.00 N ATOM 60 CA PRO A 5 -3.513 3.546 6.230 1.00 1.00 C ATOM 61 C PRO A 5 -3.134 3.396 4.760 1.00 1.00 C ATOM 62 O PRO A 5 -2.022 2.979 4.437 1.00 1.00 O ATOM 63 CB PRO A 5 -2.393 4.269 7.001 1.00 1.00 C ATOM 64 CG PRO A 5 -1.875 3.292 8.015 1.00 1.00 C ATOM 65 CD PRO A 5 -2.390 1.937 7.630 1.00 1.00 C ATOM 0 HA PRO A 5 -4.460 4.086 6.236 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.598 4.585 6.325 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.774 5.167 7.487 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -0.785 3.298 8.033 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -2.212 3.561 9.016 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -1.677 1.394 7.010 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -2.590 1.317 8.504 1.00 1.00 H new ATOM 73 N LYS A 6 -4.065 3.731 3.872 1.00 1.00 N ATOM 74 CA LYS A 6 -3.822 3.626 2.440 1.00 1.00 C ATOM 75 C LYS A 6 -2.620 4.468 2.022 1.00 1.00 C ATOM 76 O LYS A 6 -2.265 5.439 2.690 1.00 1.00 O ATOM 77 CB LYS A 6 -5.066 4.055 1.654 1.00 1.00 C ATOM 78 CG LYS A 6 -5.286 5.558 1.632 1.00 1.00 C ATOM 79 CD LYS A 6 -6.626 5.917 1.013 1.00 1.00 C ATOM 80 CE LYS A 6 -6.979 7.376 1.253 1.00 1.00 C ATOM 81 NZ LYS A 6 -7.572 8.011 0.048 1.00 1.00 N ATOM 0 H LYS A 6 -4.992 4.077 4.119 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.602 2.583 2.213 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.980 3.694 0.629 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.943 3.575 2.088 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.238 5.948 2.649 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -4.484 6.036 1.069 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -6.597 5.720 -0.059 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.404 5.280 1.433 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.682 7.447 2.083 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -6.083 7.922 1.547 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -7.798 9.005 0.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -6.892 7.967 -0.738 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.442 7.506 -0.218 1.00 1.00 H new ATOM 95 N TRP A 7 -1.996 4.090 0.912 1.00 1.00 N ATOM 96 CA TRP A 7 -0.837 4.807 0.404 1.00 1.00 C ATOM 97 C TRP A 7 0.303 4.801 1.411 1.00 1.00 C ATOM 98 O TRP A 7 0.954 5.823 1.631 1.00 1.00 O ATOM 99 CB TRP A 7 -1.219 6.247 0.056 1.00 1.00 C ATOM 100 CG TRP A 7 -2.201 6.345 -1.068 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.342 5.608 -1.229 1.00 1.00 C ATOM 102 CD2 TRP A 7 -2.135 7.230 -2.193 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.986 5.980 -2.383 1.00 1.00 N ATOM 104 CE2 TRP A 7 -3.265 6.974 -2.994 1.00 1.00 C ATOM 105 CE3 TRP A 7 -1.229 8.213 -2.601 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -3.512 7.667 -4.176 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -1.474 8.898 -3.777 1.00 1.00 C ATOM 108 CH2 TRP A 7 -2.608 8.623 -4.550 1.00 1.00 C ATOM 0 H TRP A 7 -2.276 3.288 0.347 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.496 4.297 -0.497 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.640 6.727 0.939 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.318 6.800 -0.209 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -3.686 4.844 -0.547 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.859 5.582 -2.730 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -0.353 8.434 -2.008 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -4.385 7.457 -4.776 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -0.779 9.657 -4.104 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -2.773 9.178 -5.462 1.00 1.00 H new ATOM 119 N LYS A 8 0.539 3.646 2.019 1.00 1.00 N ATOM 120 CA LYS A 8 1.606 3.511 3.005 1.00 1.00 C ATOM 121 C LYS A 8 2.289 2.149 2.884 1.00 1.00 C ATOM 122 O LYS A 8 1.816 1.270 2.166 1.00 1.00 O ATOM 123 CB LYS A 8 1.047 3.687 4.416 1.00 1.00 C ATOM 124 CG LYS A 8 0.649 5.119 4.736 1.00 1.00 C ATOM 125 CD LYS A 8 1.836 6.063 4.631 1.00 1.00 C ATOM 126 CE LYS A 8 1.702 7.240 5.589 1.00 1.00 C ATOM 127 NZ LYS A 8 2.728 7.196 6.666 1.00 1.00 N ATOM 0 H LYS A 8 0.009 2.791 1.849 1.00 1.00 H new ATOM 0 HA LYS A 8 2.346 4.288 2.813 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.178 3.041 4.537 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.793 3.356 5.138 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.136 5.441 4.051 1.00 1.00 H new ATOM 0 HG3 LYS A 8 0.233 5.166 5.742 1.00 1.00 H new ATOM 0 HD2 LYS A 8 2.755 5.519 4.849 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.919 6.432 3.609 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.798 8.173 5.034 1.00 1.00 H new ATOM 0 HE3 LYS A 8 0.707 7.235 6.034 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 2.604 8.013 7.297 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 2.621 6.317 7.212 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 3.677 7.227 6.243 1.00 1.00 H new ATOM 141 N GLY A 9 3.403 1.987 3.589 1.00 1.00 N ATOM 142 CA GLY A 9 4.132 0.734 3.547 1.00 1.00 C ATOM 143 C GLY A 9 3.279 -0.449 3.950 1.00 1.00 C ATOM 144 O GLY A 9 2.222 -0.282 4.558 1.00 1.00 O ATOM 0 H GLY A 9 3.814 2.702 4.189 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.515 0.574 2.539 1.00 1.00 H new ATOM 0 HA3 GLY A 9 4.995 0.798 4.210 1.00 1.00 H new ATOM 148 N CYS A 10 3.737 -1.641 3.611 1.00 1.00 N ATOM 149 CA CYS A 10 3.008 -2.862 3.941 1.00 1.00 C ATOM 150 C CYS A 10 3.901 -3.860 4.677 1.00 1.00 C ATOM 151 O CYS A 10 3.597 -5.049 4.725 1.00 1.00 O ATOM 152 CB CYS A 10 2.447 -3.510 2.674 1.00 1.00 C ATOM 153 SG CYS A 10 1.857 -2.327 1.417 1.00 1.00 S ATOM 0 H CYS A 10 4.610 -1.794 3.107 1.00 1.00 H new ATOM 0 HA CYS A 10 2.184 -2.586 4.599 1.00 1.00 H new ATOM 0 HB2 CYS A 10 3.219 -4.138 2.230 1.00 1.00 H new ATOM 0 HB3 CYS A 10 1.623 -4.167 2.952 1.00 1.00 H new ATOM 158 N VAL A 11 5.002 -3.368 5.246 1.00 1.00 N ATOM 159 CA VAL A 11 5.930 -4.223 5.978 1.00 1.00 C ATOM 160 C VAL A 11 5.227 -4.952 7.117 1.00 1.00 C ATOM 161 O VAL A 11 5.234 -4.491 8.261 1.00 1.00 O ATOM 162 CB VAL A 11 7.108 -3.413 6.551 1.00 1.00 C ATOM 163 CG1 VAL A 11 8.145 -4.336 7.173 1.00 1.00 C ATOM 164 CG2 VAL A 11 7.741 -2.545 5.469 1.00 1.00 C ATOM 0 H VAL A 11 5.270 -2.384 5.213 1.00 1.00 H new ATOM 0 HA VAL A 11 6.313 -4.954 5.266 1.00 1.00 H new ATOM 0 HB VAL A 11 6.722 -2.758 7.333 1.00 1.00 H new ATOM 0 HG11 VAL A 11 8.968 -3.743 7.571 1.00 1.00 H new ATOM 0 HG12 VAL A 11 7.686 -4.908 7.980 1.00 1.00 H new ATOM 0 HG13 VAL A 11 8.525 -5.020 6.414 1.00 1.00 H new ATOM 0 HG21 VAL A 11 8.571 -1.981 5.894 1.00 1.00 H new ATOM 0 HG22 VAL A 11 8.109 -3.179 4.663 1.00 1.00 H new ATOM 0 HG23 VAL A 11 6.996 -1.853 5.075 1.00 1.00 H new ATOM 174 N ASN A 12 4.623 -6.093 6.801 1.00 1.00 N ATOM 175 CA ASN A 12 3.913 -6.895 7.792 1.00 1.00 C ATOM 176 C ASN A 12 3.318 -8.140 7.145 1.00 1.00 C ATOM 177 O ASN A 12 2.134 -8.175 6.816 1.00 1.00 O ATOM 178 CB ASN A 12 2.803 -6.070 8.451 1.00 1.00 C ATOM 179 CG ASN A 12 2.355 -6.659 9.775 1.00 1.00 C ATOM 180 OD1 ASN A 12 2.851 -7.700 10.204 1.00 1.00 O ATOM 181 ND2 ASN A 12 1.414 -5.990 10.430 1.00 1.00 N ATOM 0 H ASN A 12 4.611 -6.485 5.860 1.00 1.00 H new ATOM 0 HA ASN A 12 4.626 -7.203 8.557 1.00 1.00 H new ATOM 0 HB2 ASN A 12 3.157 -5.051 8.610 1.00 1.00 H new ATOM 0 HB3 ASN A 12 1.949 -6.009 7.776 1.00 1.00 H new ATOM 0 HD21 ASN A 12 1.074 -6.335 11.327 1.00 1.00 H new ATOM 0 HD22 ASN A 12 1.031 -5.131 10.036 1.00 1.00 H new ATOM 188 N ARG A 13 4.152 -9.159 6.960 1.00 1.00 N ATOM 189 CA ARG A 13 3.716 -10.408 6.344 1.00 1.00 C ATOM 190 C ARG A 13 3.382 -10.210 4.866 1.00 1.00 C ATOM 191 O ARG A 13 2.774 -11.076 4.236 1.00 1.00 O ATOM 192 CB ARG A 13 2.497 -10.974 7.078 1.00 1.00 C ATOM 193 CG ARG A 13 2.701 -11.116 8.577 1.00 1.00 C ATOM 194 CD ARG A 13 3.959 -11.905 8.901 1.00 1.00 C ATOM 195 NE ARG A 13 3.676 -13.165 9.497 1.00 1.00 N ATOM 196 CZ ARG A 13 3.541 -14.276 8.803 1.00 1.00 C ATOM 197 NH1 ARG A 13 3.461 -14.264 7.478 1.00 1.00 N ATOM 198 NH2 ARG A 13 3.488 -15.388 9.460 1.00 1.00 N ATOM 0 H ARG A 13 5.136 -9.144 7.229 1.00 1.00 H new ATOM 0 HA ARG A 13 4.540 -11.117 6.420 1.00 1.00 H new ATOM 0 HB2 ARG A 13 1.640 -10.325 6.896 1.00 1.00 H new ATOM 0 HB3 ARG A 13 2.252 -11.950 6.659 1.00 1.00 H new ATOM 0 HG2 ARG A 13 2.765 -10.127 9.031 1.00 1.00 H new ATOM 0 HG3 ARG A 13 1.836 -11.613 9.016 1.00 1.00 H new ATOM 0 HD2 ARG A 13 4.532 -12.060 7.987 1.00 1.00 H new ATOM 0 HD3 ARG A 13 4.586 -11.321 9.575 1.00 1.00 H new ATOM 0 HE ARG A 13 3.573 -13.210 10.511 1.00 1.00 H new ATOM 0 HH11 ARG A 13 3.504 -13.379 6.972 1.00 1.00 H new ATOM 0 HH12 ARG A 13 3.357 -15.140 6.965 1.00 1.00 H new ATOM 0 HH21 ARG A 13 3.550 -15.382 10.478 1.00 1.00 H new ATOM 0 HH22 ARG A 13 3.384 -16.271 8.960 1.00 1.00 H new ATOM 212 N HIS A 14 3.791 -9.069 4.314 1.00 1.00 N ATOM 213 CA HIS A 14 3.544 -8.757 2.909 1.00 1.00 C ATOM 214 C HIS A 14 2.094 -9.041 2.520 1.00 1.00 C ATOM 215 O HIS A 14 1.820 -9.499 1.407 1.00 1.00 O ATOM 216 CB HIS A 14 4.500 -9.559 2.022 1.00 1.00 C ATOM 217 CG HIS A 14 5.613 -8.736 1.447 1.00 1.00 C ATOM 218 ND1 HIS A 14 6.056 -7.566 2.025 1.00 1.00 N ATOM 219 CD2 HIS A 14 6.376 -8.924 0.348 1.00 1.00 C ATOM 220 CE1 HIS A 14 7.042 -7.066 1.301 1.00 1.00 C ATOM 221 NE2 HIS A 14 7.257 -7.871 0.280 1.00 1.00 N ATOM 0 H HIS A 14 4.297 -8.343 4.821 1.00 1.00 H new ATOM 0 HA HIS A 14 3.723 -7.692 2.761 1.00 1.00 H new ATOM 0 HB2 HIS A 14 4.926 -10.375 2.605 1.00 1.00 H new ATOM 0 HB3 HIS A 14 3.934 -10.011 1.207 1.00 1.00 H new ATOM 0 HD2 HIS A 14 6.307 -9.748 -0.347 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.580 -6.153 1.510 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.963 -7.735 -0.444 1.00 1.00 H new ATOM 230 N GLY A 15 1.169 -8.769 3.432 1.00 1.00 N ATOM 231 CA GLY A 15 -0.236 -9.004 3.151 1.00 1.00 C ATOM 232 C GLY A 15 -1.128 -8.769 4.354 1.00 1.00 C ATOM 233 O GLY A 15 -2.100 -9.488 4.558 1.00 1.00 O ATOM 0 H GLY A 15 1.365 -8.391 4.359 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -0.552 -8.351 2.338 1.00 1.00 H new ATOM 0 HA3 GLY A 15 -0.365 -10.029 2.805 1.00 1.00 H new ATOM 237 N ASP A 16 -0.793 -7.759 5.149 1.00 1.00 N ATOM 238 CA ASP A 16 -1.574 -7.432 6.335 1.00 1.00 C ATOM 239 C ASP A 16 -2.441 -6.199 6.095 1.00 1.00 C ATOM 240 O ASP A 16 -2.961 -5.606 7.041 1.00 1.00 O ATOM 241 CB ASP A 16 -0.652 -7.195 7.528 1.00 1.00 C ATOM 242 CG ASP A 16 -0.584 -8.392 8.457 1.00 1.00 C ATOM 243 OD1 ASP A 16 -0.219 -9.488 7.985 1.00 1.00 O ATOM 244 OD2 ASP A 16 -0.899 -8.231 9.653 1.00 1.00 O ATOM 0 H ASP A 16 0.013 -7.154 4.994 1.00 1.00 H new ATOM 0 HA ASP A 16 -2.228 -8.277 6.552 1.00 1.00 H new ATOM 0 HB2 ASP A 16 0.350 -6.961 7.168 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -1.001 -6.326 8.086 1.00 1.00 H new ATOM 249 N CYS A 17 -2.599 -5.819 4.829 1.00 1.00 N ATOM 250 CA CYS A 17 -3.406 -4.656 4.482 1.00 1.00 C ATOM 251 C CYS A 17 -4.890 -4.937 4.725 1.00 1.00 C ATOM 252 O CYS A 17 -5.266 -6.055 5.078 1.00 1.00 O ATOM 253 CB CYS A 17 -3.160 -4.255 3.024 1.00 1.00 C ATOM 254 SG CYS A 17 -2.575 -2.539 2.825 1.00 1.00 S ATOM 0 H CYS A 17 -2.180 -6.298 4.032 1.00 1.00 H new ATOM 0 HA CYS A 17 -3.111 -3.825 5.122 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.426 -4.933 2.589 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.084 -4.382 2.460 1.00 1.00 H new ATOM 259 N CYS A 18 -5.728 -3.921 4.548 1.00 1.00 N ATOM 260 CA CYS A 18 -7.164 -4.066 4.764 1.00 1.00 C ATOM 261 C CYS A 18 -7.798 -4.944 3.679 1.00 1.00 C ATOM 262 O CYS A 18 -7.620 -6.162 3.683 1.00 1.00 O ATOM 263 CB CYS A 18 -7.825 -2.691 4.831 1.00 1.00 C ATOM 264 SG CYS A 18 -9.619 -2.733 5.150 1.00 1.00 S ATOM 0 H CYS A 18 -5.438 -2.988 4.256 1.00 1.00 H new ATOM 0 HA CYS A 18 -7.326 -4.568 5.718 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -7.342 -2.107 5.615 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.648 -2.170 3.890 1.00 1.00 H new ATOM 269 N GLU A 19 -8.530 -4.334 2.744 1.00 1.00 N ATOM 270 CA GLU A 19 -9.165 -5.085 1.667 1.00 1.00 C ATOM 271 C GLU A 19 -8.107 -5.816 0.839 1.00 1.00 C ATOM 272 O GLU A 19 -6.979 -6.002 1.293 1.00 1.00 O ATOM 273 CB GLU A 19 -9.984 -4.138 0.781 1.00 1.00 C ATOM 274 CG GLU A 19 -11.364 -3.830 1.336 1.00 1.00 C ATOM 275 CD GLU A 19 -12.409 -4.832 0.890 1.00 1.00 C ATOM 276 OE1 GLU A 19 -12.046 -6.005 0.658 1.00 1.00 O ATOM 277 OE2 GLU A 19 -13.589 -4.445 0.772 1.00 1.00 O ATOM 0 H GLU A 19 -8.695 -3.328 2.713 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.837 -5.827 2.098 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.435 -3.205 0.656 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.090 -4.581 -0.209 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -11.319 -3.818 2.425 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.665 -2.832 1.018 1.00 1.00 H new ATOM 284 N GLY A 20 -8.466 -6.223 -0.372 1.00 1.00 N ATOM 285 CA GLY A 20 -7.523 -6.921 -1.220 1.00 1.00 C ATOM 286 C GLY A 20 -6.500 -5.994 -1.853 1.00 1.00 C ATOM 287 O GLY A 20 -6.145 -6.160 -3.020 1.00 1.00 O ATOM 0 H GLY A 20 -9.390 -6.082 -0.780 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.005 -7.679 -0.632 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.067 -7.445 -2.006 1.00 1.00 H new ATOM 291 N LEU A 21 -6.031 -5.015 -1.086 1.00 1.00 N ATOM 292 CA LEU A 21 -5.052 -4.063 -1.567 1.00 1.00 C ATOM 293 C LEU A 21 -3.693 -4.729 -1.761 1.00 1.00 C ATOM 294 O LEU A 21 -3.334 -5.655 -1.032 1.00 1.00 O ATOM 295 CB LEU A 21 -4.926 -2.913 -0.579 1.00 1.00 C ATOM 296 CG LEU A 21 -6.182 -2.588 0.232 1.00 1.00 C ATOM 297 CD1 LEU A 21 -6.015 -3.039 1.672 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.486 -1.097 0.175 1.00 1.00 C ATOM 0 H LEU A 21 -6.321 -4.865 -0.120 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.388 -3.681 -2.531 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.118 -3.143 0.116 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.630 -2.019 -1.128 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.022 -3.127 -0.206 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.917 -2.800 2.235 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.845 -4.115 1.699 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.163 -2.526 2.118 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.383 -0.886 0.758 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.646 -0.538 0.587 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.648 -0.798 -0.861 1.00 1.00 H new ATOM 310 N GLU A 22 -2.936 -4.248 -2.743 1.00 1.00 N ATOM 311 CA GLU A 22 -1.619 -4.789 -3.029 1.00 1.00 C ATOM 312 C GLU A 22 -0.546 -3.732 -2.812 1.00 1.00 C ATOM 313 O GLU A 22 -0.804 -2.537 -2.923 1.00 1.00 O ATOM 314 CB GLU A 22 -1.562 -5.309 -4.465 1.00 1.00 C ATOM 315 CG GLU A 22 -2.129 -4.345 -5.496 1.00 1.00 C ATOM 316 CD GLU A 22 -3.241 -4.960 -6.323 1.00 1.00 C ATOM 317 OE1 GLU A 22 -4.397 -4.973 -5.850 1.00 1.00 O ATOM 318 OE2 GLU A 22 -2.957 -5.430 -7.445 1.00 1.00 O ATOM 0 H GLU A 22 -3.217 -3.481 -3.354 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.432 -5.617 -2.345 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.525 -5.529 -4.720 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -2.110 -6.249 -4.522 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.508 -3.458 -4.988 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.328 -4.016 -6.159 1.00 1.00 H new ATOM 325 N CYS A 23 0.666 -4.179 -2.504 1.00 1.00 N ATOM 326 CA CYS A 23 1.778 -3.264 -2.277 1.00 1.00 C ATOM 327 C CYS A 23 2.614 -3.100 -3.542 1.00 1.00 C ATOM 328 O CYS A 23 3.248 -4.049 -4.006 1.00 1.00 O ATOM 329 CB CYS A 23 2.654 -3.761 -1.129 1.00 1.00 C ATOM 330 SG CYS A 23 3.263 -2.438 -0.037 1.00 1.00 S ATOM 0 H CYS A 23 0.903 -5.166 -2.406 1.00 1.00 H new ATOM 0 HA CYS A 23 1.365 -2.292 -2.009 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.085 -4.476 -0.534 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.507 -4.298 -1.543 1.00 1.00 H new ATOM 335 N TRP A 24 2.609 -1.893 -4.094 1.00 1.00 N ATOM 336 CA TRP A 24 3.366 -1.603 -5.307 1.00 1.00 C ATOM 337 C TRP A 24 4.637 -0.825 -4.987 1.00 1.00 C ATOM 338 O TRP A 24 4.596 0.182 -4.288 1.00 1.00 O ATOM 339 CB TRP A 24 2.504 -0.814 -6.295 1.00 1.00 C ATOM 340 CG TRP A 24 1.491 -1.656 -7.014 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.332 -3.009 -6.919 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.497 -1.197 -7.935 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.302 -3.419 -7.727 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.224 -2.327 -8.361 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.152 0.054 -8.440 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.274 -2.237 -9.269 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.890 0.144 -9.342 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.595 -0.994 -9.747 1.00 1.00 C ATOM 0 H TRP A 24 2.089 -1.098 -3.721 1.00 1.00 H new ATOM 0 HA TRP A 24 3.651 -2.552 -5.761 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.988 -0.018 -5.759 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.153 -0.335 -7.029 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.930 -3.661 -6.299 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.019 -4.381 -7.837 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.690 0.938 -8.132 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.817 -3.115 -9.586 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.165 1.109 -9.741 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.408 -0.891 -10.450 1.00 1.00 H new ATOM 359 N LYS A 25 5.764 -1.300 -5.508 1.00 1.00 N ATOM 360 CA LYS A 25 7.046 -0.651 -5.283 1.00 1.00 C ATOM 361 C LYS A 25 7.261 0.478 -6.283 1.00 1.00 C ATOM 362 O LYS A 25 7.016 0.315 -7.479 1.00 1.00 O ATOM 363 CB LYS A 25 8.187 -1.662 -5.388 1.00 1.00 C ATOM 364 CG LYS A 25 8.992 -1.809 -4.108 1.00 1.00 C ATOM 365 CD LYS A 25 10.452 -2.110 -4.401 1.00 1.00 C ATOM 366 CE LYS A 25 11.208 -2.484 -3.134 1.00 1.00 C ATOM 367 NZ LYS A 25 10.813 -3.825 -2.624 1.00 1.00 N ATOM 0 H LYS A 25 5.813 -2.136 -6.091 1.00 1.00 H new ATOM 0 HA LYS A 25 7.039 -0.232 -4.277 1.00 1.00 H new ATOM 0 HB2 LYS A 25 7.776 -2.634 -5.662 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.855 -1.360 -6.194 1.00 1.00 H new ATOM 0 HG2 LYS A 25 8.919 -0.892 -3.523 1.00 1.00 H new ATOM 0 HG3 LYS A 25 8.569 -2.609 -3.501 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.519 -2.926 -5.121 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.919 -1.239 -4.861 1.00 1.00 H new ATOM 0 HE2 LYS A 25 12.279 -2.474 -3.335 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.021 -1.734 -2.365 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 11.484 -4.129 -1.890 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 9.856 -3.775 -2.219 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 10.822 -4.510 -3.406 1.00 1.00 H new ATOM 381 N ARG A 26 7.719 1.624 -5.792 1.00 1.00 N ATOM 382 CA ARG A 26 7.966 2.774 -6.646 1.00 1.00 C ATOM 383 C ARG A 26 9.354 2.691 -7.271 1.00 1.00 C ATOM 384 O ARG A 26 9.979 1.631 -7.281 1.00 1.00 O ATOM 385 CB ARG A 26 7.822 4.070 -5.840 1.00 1.00 C ATOM 386 CG ARG A 26 6.975 5.126 -6.533 1.00 1.00 C ATOM 387 CD ARG A 26 5.774 5.523 -5.686 1.00 1.00 C ATOM 388 NE ARG A 26 4.915 4.382 -5.386 1.00 1.00 N ATOM 389 CZ ARG A 26 4.029 3.873 -6.240 1.00 1.00 C ATOM 390 NH1 ARG A 26 3.885 4.400 -7.449 1.00 1.00 N ATOM 391 NH2 ARG A 26 3.289 2.832 -5.885 1.00 1.00 N ATOM 0 H ARG A 26 7.926 1.779 -4.805 1.00 1.00 H new ATOM 0 HA ARG A 26 7.228 2.774 -7.448 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.379 3.839 -4.872 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.813 4.480 -5.647 1.00 1.00 H new ATOM 0 HG2 ARG A 26 7.585 6.006 -6.737 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.633 4.745 -7.495 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.120 5.971 -4.755 1.00 1.00 H new ATOM 0 HD3 ARG A 26 5.196 6.284 -6.211 1.00 1.00 H new ATOM 0 HE ARG A 26 4.998 3.948 -4.467 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.454 5.199 -7.728 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.205 4.006 -8.099 1.00 1.00 H new ATOM 0 HH21 ARG A 26 3.398 2.421 -4.958 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.610 2.442 -6.539 1.00 1.00 H new ATOM 405 N ARG A 27 9.830 3.815 -7.788 1.00 1.00 N ATOM 406 CA ARG A 27 11.148 3.871 -8.413 1.00 1.00 C ATOM 407 C ARG A 27 12.247 3.730 -7.364 1.00 1.00 C ATOM 408 O ARG A 27 12.811 2.654 -7.179 1.00 1.00 O ATOM 409 CB ARG A 27 11.319 5.182 -9.182 1.00 1.00 C ATOM 410 CG ARG A 27 10.906 5.087 -10.644 1.00 1.00 C ATOM 411 CD ARG A 27 9.970 6.220 -11.038 1.00 1.00 C ATOM 412 NE ARG A 27 8.599 5.756 -11.232 1.00 1.00 N ATOM 413 CZ ARG A 27 7.538 6.558 -11.233 1.00 1.00 C ATOM 414 NH1 ARG A 27 7.683 7.864 -11.050 1.00 1.00 N ATOM 415 NH2 ARG A 27 6.325 6.053 -11.417 1.00 1.00 N ATOM 0 H ARG A 27 9.325 4.701 -7.788 1.00 1.00 H new ATOM 0 HA ARG A 27 11.229 3.040 -9.114 1.00 1.00 H new ATOM 0 HB2 ARG A 27 10.729 5.959 -8.696 1.00 1.00 H new ATOM 0 HB3 ARG A 27 12.362 5.493 -9.127 1.00 1.00 H new ATOM 0 HG2 ARG A 27 11.794 5.112 -11.276 1.00 1.00 H new ATOM 0 HG3 ARG A 27 10.415 4.130 -10.822 1.00 1.00 H new ATOM 0 HD2 ARG A 27 9.986 6.989 -10.265 1.00 1.00 H new ATOM 0 HD3 ARG A 27 10.329 6.684 -11.957 1.00 1.00 H new ATOM 0 HE ARG A 27 8.446 4.758 -11.375 1.00 1.00 H new ATOM 0 HH11 ARG A 27 8.613 8.259 -10.907 1.00 1.00 H new ATOM 0 HH12 ARG A 27 6.865 8.473 -11.052 1.00 1.00 H new ATOM 0 HH21 ARG A 27 6.206 5.050 -11.558 1.00 1.00 H new ATOM 0 HH22 ARG A 27 5.511 6.668 -11.418 1.00 1.00 H new ATOM 429 N ARG A 28 12.538 4.827 -6.668 1.00 1.00 N ATOM 430 CA ARG A 28 13.560 4.828 -5.635 1.00 1.00 C ATOM 431 C ARG A 28 12.938 4.581 -4.265 1.00 1.00 C ATOM 432 O ARG A 28 13.500 3.874 -3.432 1.00 1.00 O ATOM 433 CB ARG A 28 14.308 6.161 -5.638 1.00 1.00 C ATOM 434 CG ARG A 28 15.816 6.005 -5.578 1.00 1.00 C ATOM 435 CD ARG A 28 16.443 6.103 -6.960 1.00 1.00 C ATOM 436 NE ARG A 28 17.853 6.485 -6.896 1.00 1.00 N ATOM 437 CZ ARG A 28 18.724 6.273 -7.879 1.00 1.00 C ATOM 438 NH1 ARG A 28 18.336 5.686 -9.005 1.00 1.00 N ATOM 439 NH2 ARG A 28 19.989 6.651 -7.737 1.00 1.00 N ATOM 0 H ARG A 28 12.077 5.726 -6.804 1.00 1.00 H new ATOM 0 HA ARG A 28 14.265 4.024 -5.845 1.00 1.00 H new ATOM 0 HB2 ARG A 28 14.043 6.716 -6.538 1.00 1.00 H new ATOM 0 HB3 ARG A 28 13.977 6.757 -4.787 1.00 1.00 H new ATOM 0 HG2 ARG A 28 16.237 6.775 -4.931 1.00 1.00 H new ATOM 0 HG3 ARG A 28 16.066 5.042 -5.132 1.00 1.00 H new ATOM 0 HD2 ARG A 28 16.350 5.144 -7.469 1.00 1.00 H new ATOM 0 HD3 ARG A 28 15.896 6.834 -7.555 1.00 1.00 H new ATOM 0 HE ARG A 28 18.189 6.941 -6.048 1.00 1.00 H new ATOM 0 HH11 ARG A 28 17.365 5.395 -9.120 1.00 1.00 H new ATOM 0 HH12 ARG A 28 19.009 5.526 -9.755 1.00 1.00 H new ATOM 0 HH21 ARG A 28 20.292 7.104 -6.875 1.00 1.00 H new ATOM 0 HH22 ARG A 28 20.657 6.489 -8.490 1.00 1.00 H new ATOM 453 N SER A 29 11.769 5.176 -4.043 1.00 1.00 N ATOM 454 CA SER A 29 11.062 5.028 -2.777 1.00 1.00 C ATOM 455 C SER A 29 10.667 3.576 -2.538 1.00 1.00 C ATOM 456 O SER A 29 10.746 2.742 -3.442 1.00 1.00 O ATOM 457 CB SER A 29 9.816 5.918 -2.762 1.00 1.00 C ATOM 458 OG SER A 29 9.338 6.146 -4.077 1.00 1.00 O ATOM 0 H SER A 29 11.292 5.766 -4.725 1.00 1.00 H new ATOM 0 HA SER A 29 11.733 5.337 -1.976 1.00 1.00 H new ATOM 0 HB2 SER A 29 9.036 5.447 -2.164 1.00 1.00 H new ATOM 0 HB3 SER A 29 10.051 6.870 -2.286 1.00 1.00 H new ATOM 0 HG SER A 29 9.749 6.959 -4.438 1.00 1.00 H new ATOM 464 N PHE A 30 10.242 3.280 -1.317 1.00 1.00 N ATOM 465 CA PHE A 30 9.831 1.934 -0.949 1.00 1.00 C ATOM 466 C PHE A 30 8.517 1.559 -1.632 1.00 1.00 C ATOM 467 O PHE A 30 8.164 2.122 -2.671 1.00 1.00 O ATOM 468 CB PHE A 30 9.691 1.847 0.571 1.00 1.00 C ATOM 469 CG PHE A 30 10.148 0.541 1.151 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.312 -0.067 0.713 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.403 -0.073 2.135 1.00 1.00 C ATOM 472 CE1 PHE A 30 11.726 -1.267 1.252 1.00 1.00 C ATOM 473 CE2 PHE A 30 9.810 -1.273 2.679 1.00 1.00 C ATOM 474 CZ PHE A 30 10.974 -1.873 2.237 1.00 1.00 C ATOM 0 H PHE A 30 10.173 3.960 -0.560 1.00 1.00 H new ATOM 0 HA PHE A 30 10.590 1.227 -1.283 1.00 1.00 H new ATOM 0 HB2 PHE A 30 10.264 2.655 1.025 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.647 2.007 0.839 1.00 1.00 H new ATOM 0 HD1 PHE A 30 11.902 0.404 -0.059 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.492 0.390 2.483 1.00 1.00 H new ATOM 0 HE1 PHE A 30 12.637 -1.731 0.904 1.00 1.00 H new ATOM 0 HE2 PHE A 30 9.219 -1.744 3.451 1.00 1.00 H new ATOM 0 HZ PHE A 30 11.294 -2.813 2.661 1.00 1.00 H new ATOM 484 N GLU A 31 7.791 0.609 -1.045 1.00 1.00 N ATOM 485 CA GLU A 31 6.513 0.167 -1.603 1.00 1.00 C ATOM 486 C GLU A 31 5.351 0.674 -0.757 1.00 1.00 C ATOM 487 O GLU A 31 5.509 0.947 0.433 1.00 1.00 O ATOM 488 CB GLU A 31 6.473 -1.355 -1.680 1.00 1.00 C ATOM 489 CG GLU A 31 6.660 -2.035 -0.335 1.00 1.00 C ATOM 490 CD GLU A 31 6.710 -3.545 -0.450 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.229 -4.080 -1.472 1.00 1.00 O ATOM 492 OE2 GLU A 31 7.229 -4.195 0.478 1.00 1.00 O ATOM 0 H GLU A 31 8.064 0.132 -0.186 1.00 1.00 H new ATOM 0 HA GLU A 31 6.417 0.579 -2.607 1.00 1.00 H new ATOM 0 HB2 GLU A 31 5.518 -1.664 -2.105 1.00 1.00 H new ATOM 0 HB3 GLU A 31 7.251 -1.697 -2.362 1.00 1.00 H new ATOM 0 HG2 GLU A 31 7.582 -1.678 0.124 1.00 1.00 H new ATOM 0 HG3 GLU A 31 5.843 -1.751 0.329 1.00 1.00 H new ATOM 499 N VAL A 32 4.183 0.801 -1.378 1.00 1.00 N ATOM 500 CA VAL A 32 2.997 1.278 -0.683 1.00 1.00 C ATOM 501 C VAL A 32 1.749 0.522 -1.132 1.00 1.00 C ATOM 502 O VAL A 32 1.566 0.259 -2.320 1.00 1.00 O ATOM 503 CB VAL A 32 2.778 2.786 -0.913 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.558 3.603 0.101 1.00 1.00 C ATOM 505 CG2 VAL A 32 3.160 3.177 -2.334 1.00 1.00 C ATOM 0 H VAL A 32 4.034 0.579 -2.362 1.00 1.00 H new ATOM 0 HA VAL A 32 3.164 1.099 0.379 1.00 1.00 H new ATOM 0 HB VAL A 32 1.718 3.000 -0.777 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.389 4.665 -0.080 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.225 3.349 1.107 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.621 3.383 0.005 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.997 4.246 -2.474 1.00 1.00 H new ATOM 0 HG22 VAL A 32 4.211 2.945 -2.505 1.00 1.00 H new ATOM 0 HG23 VAL A 32 2.546 2.621 -3.042 1.00 1.00 H new ATOM 515 N CYS A 33 0.892 0.186 -0.172 1.00 1.00 N ATOM 516 CA CYS A 33 -0.341 -0.530 -0.461 1.00 1.00 C ATOM 517 C CYS A 33 -1.219 0.267 -1.417 1.00 1.00 C ATOM 518 O CYS A 33 -1.121 1.492 -1.487 1.00 1.00 O ATOM 519 CB CYS A 33 -1.096 -0.808 0.825 1.00 1.00 C ATOM 520 SG CYS A 33 -1.472 -2.570 1.120 1.00 1.00 S ATOM 0 H CYS A 33 1.032 0.400 0.815 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.083 -1.476 -0.937 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.511 -0.430 1.663 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.031 -0.248 0.810 1.00 1.00 H new ATOM 525 N VAL A 34 -2.081 -0.427 -2.146 1.00 1.00 N ATOM 526 CA VAL A 34 -2.984 0.215 -3.089 1.00 1.00 C ATOM 527 C VAL A 34 -4.224 -0.642 -3.330 1.00 1.00 C ATOM 528 O VAL A 34 -4.122 -1.760 -3.835 1.00 1.00 O ATOM 529 CB VAL A 34 -2.282 0.501 -4.434 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.675 -0.763 -5.013 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.251 1.140 -5.424 1.00 1.00 C ATOM 0 H VAL A 34 -2.174 -1.442 -2.101 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.289 1.163 -2.647 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.472 1.205 -4.247 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.187 -0.532 -5.960 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.941 -1.166 -4.316 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.460 -1.500 -5.180 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.735 1.333 -6.365 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.088 0.465 -5.601 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.623 2.079 -5.015 1.00 1.00 H new ATOM 541 N PRO A 35 -5.420 -0.143 -2.965 1.00 1.00 N ATOM 542 CA PRO A 35 -6.675 -0.882 -3.139 1.00 1.00 C ATOM 543 C PRO A 35 -6.954 -1.226 -4.595 1.00 1.00 C ATOM 544 O PRO A 35 -6.756 -0.406 -5.490 1.00 1.00 O ATOM 545 CB PRO A 35 -7.732 0.087 -2.605 1.00 1.00 C ATOM 546 CG PRO A 35 -7.090 1.416 -2.681 1.00 1.00 C ATOM 547 CD PRO A 35 -5.662 1.164 -2.347 1.00 1.00 C ATOM 0 HA PRO A 35 -6.656 -1.842 -2.624 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.642 0.051 -3.204 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.015 -0.159 -1.581 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.194 1.850 -3.676 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.544 2.116 -1.979 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -5.007 1.934 -2.755 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.495 1.141 -1.270 1.00 1.00 H new ATOM 555 N LYS A 36 -7.417 -2.451 -4.824 1.00 1.00 N ATOM 556 CA LYS A 36 -7.728 -2.912 -6.170 1.00 1.00 C ATOM 557 C LYS A 36 -8.697 -1.964 -6.875 1.00 1.00 C ATOM 558 O LYS A 36 -8.331 -1.297 -7.844 1.00 1.00 O ATOM 559 CB LYS A 36 -8.313 -4.328 -6.125 1.00 1.00 C ATOM 560 CG LYS A 36 -9.332 -4.549 -5.017 1.00 1.00 C ATOM 561 CD LYS A 36 -9.048 -5.825 -4.240 1.00 1.00 C ATOM 562 CE LYS A 36 -10.294 -6.343 -3.544 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.971 -5.280 -2.750 1.00 1.00 N ATOM 0 H LYS A 36 -7.585 -3.142 -4.093 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.799 -2.927 -6.740 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -8.784 -4.545 -7.084 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.498 -5.041 -6.001 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.320 -3.698 -4.336 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -10.332 -4.599 -5.447 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -8.666 -6.588 -4.918 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.269 -5.636 -3.501 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -10.987 -6.738 -4.287 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -10.025 -7.171 -2.887 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -11.497 -5.715 -1.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.259 -4.625 -2.368 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -11.630 -4.757 -3.361 1.00 1.00 H new ATOM 577 N THR A 37 -9.932 -1.904 -6.385 1.00 1.00 N ATOM 578 CA THR A 37 -10.945 -1.036 -6.973 1.00 1.00 C ATOM 579 C THR A 37 -10.636 0.434 -6.697 1.00 1.00 C ATOM 580 O THR A 37 -10.075 0.767 -5.654 1.00 1.00 O ATOM 581 CB THR A 37 -12.330 -1.386 -6.422 1.00 1.00 C ATOM 582 OG1 THR A 37 -13.315 -0.520 -6.954 1.00 1.00 O ATOM 583 CG2 THR A 37 -12.412 -1.302 -4.913 1.00 1.00 C ATOM 0 H THR A 37 -10.254 -2.446 -5.583 1.00 1.00 H new ATOM 0 HA THR A 37 -10.937 -1.194 -8.051 1.00 1.00 H new ATOM 0 HB THR A 37 -12.508 -2.418 -6.723 1.00 1.00 H new ATOM 0 HG1 THR A 37 -14.193 -0.761 -6.591 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.420 -1.562 -4.588 1.00 1.00 H new ATOM 0 HG22 THR A 37 -11.698 -1.996 -4.471 1.00 1.00 H new ATOM 0 HG23 THR A 37 -12.178 -0.287 -4.592 1.00 1.00 H new ATOM 591 N PRO A 38 -11.002 1.332 -7.627 1.00 1.00 N ATOM 592 CA PRO A 38 -10.765 2.764 -7.480 1.00 1.00 C ATOM 593 C PRO A 38 -11.747 3.413 -6.509 1.00 1.00 C ATOM 594 O PRO A 38 -11.355 3.919 -5.458 1.00 1.00 O ATOM 595 CB PRO A 38 -10.964 3.322 -8.900 1.00 1.00 C ATOM 596 CG PRO A 38 -11.170 2.135 -9.781 1.00 1.00 C ATOM 597 CD PRO A 38 -11.674 1.042 -8.892 1.00 1.00 C ATOM 0 HA PRO A 38 -9.776 2.969 -7.070 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -11.823 3.992 -8.940 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -10.096 3.899 -9.218 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -11.887 2.356 -10.572 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -10.239 1.844 -10.267 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -12.759 1.068 -8.791 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -11.413 0.055 -9.274 1.00 1.00 H new ATOM 605 N LYS A 39 -13.024 3.396 -6.875 1.00 1.00 N ATOM 606 CA LYS A 39 -14.068 3.985 -6.040 1.00 1.00 C ATOM 607 C LYS A 39 -14.143 3.287 -4.684 1.00 1.00 C ATOM 608 O LYS A 39 -14.489 2.110 -4.601 1.00 1.00 O ATOM 609 CB LYS A 39 -15.422 3.899 -6.745 1.00 1.00 C ATOM 610 CG LYS A 39 -15.378 4.349 -8.197 1.00 1.00 C ATOM 611 CD LYS A 39 -15.529 3.176 -9.151 1.00 1.00 C ATOM 612 CE LYS A 39 -15.777 3.641 -10.578 1.00 1.00 C ATOM 613 NZ LYS A 39 -15.025 2.821 -11.569 1.00 1.00 N ATOM 0 H LYS A 39 -13.362 2.981 -7.743 1.00 1.00 H new ATOM 0 HA LYS A 39 -13.817 5.033 -5.875 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -15.781 2.871 -6.702 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -16.144 4.511 -6.205 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -16.174 5.071 -8.379 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -14.434 4.858 -8.392 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -14.629 2.563 -9.119 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -16.356 2.545 -8.825 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -16.843 3.587 -10.797 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -15.484 4.686 -10.675 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -15.221 3.170 -12.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -14.005 2.892 -11.376 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -15.323 1.827 -11.495 1.00 1.00 H new ATOM 627 N THR A 40 -13.817 4.022 -3.626 1.00 1.00 N ATOM 628 CA THR A 40 -13.848 3.474 -2.276 1.00 1.00 C ATOM 629 C THR A 40 -14.320 4.525 -1.273 1.00 1.00 C ATOM 630 O THR A 40 -14.270 5.727 -1.613 1.00 1.00 O ATOM 631 CB THR A 40 -12.466 2.958 -1.877 1.00 1.00 C ATOM 632 OG1 THR A 40 -12.003 1.995 -2.808 1.00 1.00 O ATOM 633 CG2 THR A 40 -12.434 2.323 -0.512 1.00 1.00 C ATOM 634 OXT THR A 40 -14.734 4.138 -0.168 1.00 1.00 O ATOM 0 H THR A 40 -13.528 4.999 -3.678 1.00 1.00 H new ATOM 0 HA THR A 40 -14.553 2.643 -2.266 1.00 1.00 H new ATOM 0 HB THR A 40 -11.824 3.839 -1.864 1.00 1.00 H new ATOM 0 HG1 THR A 40 -11.804 2.434 -3.661 1.00 1.00 H new ATOM 0 HG21 THR A 40 -11.423 1.979 -0.294 1.00 1.00 H new ATOM 0 HG22 THR A 40 -12.738 3.054 0.237 1.00 1.00 H new ATOM 0 HG23 THR A 40 -13.118 1.475 -0.489 1.00 1.00 H new TER 642 THR A 40