USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 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 31 ASN : amide:sc= 0.88 K(o=3,f=-2.7) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -164:sc= 2.16 (180deg=0.118) USER MOD Set 2.1: A 28 LYS NZ :NH3+ 173:sc= 0.793 (180deg=-0.229) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0.783 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -177:sc= 2.06 (180deg=2.17) USER MOD Set 3.2: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 12 GLN : amide:sc= 0.365 K(o=2.4,f=-1.2) USER MOD Single : A 1 THR N :NH3+ -119:sc= 1.32 (180deg=-0.665) USER MOD Single : A 1 THR OG1 : rot -160:sc= 1.06 USER MOD Single : A 9 SER OG : rot 180:sc= 0.378 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 1.21 (180deg=1.13) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -109:sc= 0.833 (180deg=-3.21!) USER MOD Single : A 39 HIS : no HD1:sc= -1.67 X(o=-1.7,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.837 -0.199 -0.043 1.00 1.00 N ATOM 2 CA THR A 1 1.845 0.034 -1.144 1.00 1.00 C ATOM 3 C THR A 1 2.043 1.501 -1.408 1.00 1.00 C ATOM 4 O THR A 1 1.474 2.355 -0.740 1.00 1.00 O ATOM 5 CB THR A 1 1.414 -0.681 -2.431 1.00 1.00 C ATOM 6 OG1 THR A 1 0.057 -0.389 -2.743 1.00 1.00 O ATOM 7 CG2 THR A 1 1.510 -2.199 -2.226 1.00 1.00 C ATOM 0 H1 THR A 1 1.293 -0.702 0.744 1.00 1.00 H new ATOM 0 H2 THR A 1 0.474 0.715 0.295 1.00 1.00 H new ATOM 0 H3 THR A 1 0.049 -0.771 -0.409 1.00 1.00 H new ATOM 0 HA THR A 1 2.797 -0.380 -0.811 1.00 1.00 H new ATOM 0 HB THR A 1 2.066 -0.342 -3.236 1.00 1.00 H new ATOM 0 HG1 THR A 1 -0.294 -1.074 -3.350 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.204 -2.710 -3.139 1.00 1.00 H new ATOM 0 HG22 THR A 1 2.538 -2.469 -1.986 1.00 1.00 H new ATOM 0 HG23 THR A 1 0.856 -2.498 -1.407 1.00 1.00 H new ATOM 17 N VAL A 2 2.876 1.833 -2.393 1.00 1.00 N ATOM 18 CA VAL A 2 3.006 3.137 -2.962 1.00 1.00 C ATOM 19 C VAL A 2 2.779 2.768 -4.400 1.00 1.00 C ATOM 20 O VAL A 2 3.246 1.733 -4.869 1.00 1.00 O ATOM 21 CB VAL A 2 4.371 3.787 -2.778 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.418 5.160 -3.478 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.655 3.954 -1.273 1.00 1.00 C ATOM 0 H VAL A 2 3.502 1.153 -2.824 1.00 1.00 H new ATOM 0 HA VAL A 2 2.343 3.879 -2.517 1.00 1.00 H new ATOM 0 HB VAL A 2 5.132 3.148 -3.227 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.401 5.608 -3.335 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.229 5.032 -4.544 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.656 5.812 -3.051 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.631 4.419 -1.136 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.887 4.585 -0.826 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.648 2.977 -0.791 1.00 1.00 H new ATOM 33 N ILE A 3 1.965 3.562 -5.065 1.00 1.00 N ATOM 34 CA ILE A 3 1.642 3.560 -6.438 1.00 1.00 C ATOM 35 C ILE A 3 2.017 4.947 -6.861 1.00 1.00 C ATOM 36 O ILE A 3 2.019 5.893 -6.074 1.00 1.00 O ATOM 37 CB ILE A 3 0.145 3.412 -6.699 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.670 3.146 -5.409 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.023 2.288 -7.737 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.165 2.925 -5.681 1.00 1.00 C ATOM 0 H ILE A 3 1.466 4.305 -4.577 1.00 1.00 H new ATOM 0 HA ILE A 3 2.138 2.737 -6.953 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.286 4.340 -7.075 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.265 2.270 -4.903 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.550 3.990 -4.729 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -1.028 2.125 -7.975 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.560 2.569 -8.643 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.450 1.371 -7.332 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.683 2.744 -4.739 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.582 3.811 -6.160 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.292 2.064 -6.337 1.00 1.00 H new ATOM 52 N ASP A 4 2.242 5.091 -8.157 1.00 1.00 N ATOM 53 CA ASP A 4 2.638 6.299 -8.830 1.00 1.00 C ATOM 54 C ASP A 4 1.441 7.127 -9.271 1.00 1.00 C ATOM 55 O ASP A 4 1.370 7.788 -10.302 1.00 1.00 O ATOM 56 CB ASP A 4 3.666 6.007 -9.952 1.00 1.00 C ATOM 57 CG ASP A 4 4.727 7.069 -9.867 1.00 1.00 C ATOM 58 OD1 ASP A 4 5.442 7.089 -8.824 1.00 1.00 O ATOM 59 OD2 ASP A 4 4.776 8.002 -10.707 1.00 1.00 O ATOM 0 H ASP A 4 2.144 4.308 -8.803 1.00 1.00 H new ATOM 0 HA ASP A 4 3.161 6.933 -8.114 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.102 5.016 -9.826 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.184 6.022 -10.929 1.00 1.00 H new ATOM 64 N VAL A 5 0.446 7.141 -8.389 1.00 1.00 N ATOM 65 CA VAL A 5 -0.786 7.848 -8.564 1.00 1.00 C ATOM 66 C VAL A 5 -0.612 9.216 -7.954 1.00 1.00 C ATOM 67 O VAL A 5 -0.617 9.386 -6.734 1.00 1.00 O ATOM 68 CB VAL A 5 -1.980 7.109 -7.963 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.265 7.963 -8.012 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.203 5.812 -8.765 1.00 1.00 C ATOM 0 H VAL A 5 0.493 6.636 -7.504 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.011 7.930 -9.627 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.764 6.893 -6.917 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.091 7.402 -7.575 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.112 8.883 -7.448 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.500 8.208 -9.048 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.053 5.269 -8.350 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.404 6.059 -9.808 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.311 5.189 -8.705 1.00 1.00 H new ATOM 80 N LYS A 6 -0.424 10.253 -8.794 1.00 1.00 N ATOM 81 CA LYS A 6 -0.441 11.624 -8.324 1.00 1.00 C ATOM 82 C LYS A 6 -1.841 12.037 -7.930 1.00 1.00 C ATOM 83 O LYS A 6 -2.831 11.652 -8.553 1.00 1.00 O ATOM 84 CB LYS A 6 0.131 12.640 -9.336 1.00 1.00 C ATOM 85 CG LYS A 6 -0.677 12.827 -10.633 1.00 1.00 C ATOM 86 CD LYS A 6 -1.393 14.193 -10.722 1.00 1.00 C ATOM 87 CE LYS A 6 -2.849 14.136 -11.209 1.00 1.00 C ATOM 88 NZ LYS A 6 -3.723 13.680 -10.119 1.00 1.00 N ATOM 0 H LYS A 6 -0.260 10.153 -9.796 1.00 1.00 H new ATOM 0 HA LYS A 6 0.216 11.642 -7.455 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.216 13.608 -8.841 1.00 1.00 H new ATOM 0 HB3 LYS A 6 1.141 12.329 -9.602 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.008 12.720 -11.487 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.419 12.032 -10.708 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.374 14.660 -9.738 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -0.827 14.839 -11.393 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.165 15.121 -11.553 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.931 13.460 -12.060 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.699 13.595 -10.469 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.396 12.754 -9.776 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.694 14.368 -9.340 1.00 1.00 H new ATOM 102 N CYS A 7 -1.972 12.834 -6.870 1.00 1.00 N ATOM 103 CA CYS A 7 -3.282 13.110 -6.294 1.00 1.00 C ATOM 104 C CYS A 7 -4.008 14.293 -6.934 1.00 1.00 C ATOM 105 O CYS A 7 -3.453 15.077 -7.700 1.00 1.00 O ATOM 106 CB CYS A 7 -3.213 13.384 -4.771 1.00 1.00 C ATOM 107 SG CYS A 7 -2.049 12.298 -3.897 1.00 1.00 S ATOM 0 H CYS A 7 -1.194 13.295 -6.398 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.843 12.198 -6.497 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.922 14.422 -4.609 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.207 13.260 -4.341 1.00 1.00 H new ATOM 112 N THR A 8 -5.311 14.415 -6.647 1.00 1.00 N ATOM 113 CA THR A 8 -6.085 15.660 -6.593 1.00 1.00 C ATOM 114 C THR A 8 -6.797 15.752 -5.253 1.00 1.00 C ATOM 115 O THR A 8 -7.445 16.732 -4.906 1.00 1.00 O ATOM 116 CB THR A 8 -7.177 15.798 -7.657 1.00 1.00 C ATOM 117 OG1 THR A 8 -8.035 14.662 -7.686 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.536 15.896 -9.045 1.00 1.00 C ATOM 0 H THR A 8 -5.885 13.599 -6.434 1.00 1.00 H new ATOM 0 HA THR A 8 -5.349 16.446 -6.761 1.00 1.00 H new ATOM 0 HB THR A 8 -7.750 16.691 -7.406 1.00 1.00 H new ATOM 0 HG1 THR A 8 -8.720 14.787 -8.376 1.00 1.00 H new ATOM 0 HG21 THR A 8 -7.316 15.994 -9.800 1.00 1.00 H new ATOM 0 HG22 THR A 8 -5.882 16.767 -9.083 1.00 1.00 H new ATOM 0 HG23 THR A 8 -5.953 14.996 -9.241 1.00 1.00 H new ATOM 126 N SER A 9 -6.696 14.670 -4.478 1.00 1.00 N ATOM 127 CA SER A 9 -7.438 14.351 -3.284 1.00 1.00 C ATOM 128 C SER A 9 -6.822 13.027 -2.904 1.00 1.00 C ATOM 129 O SER A 9 -6.341 12.349 -3.819 1.00 1.00 O ATOM 130 CB SER A 9 -8.953 14.095 -3.563 1.00 1.00 C ATOM 131 OG SER A 9 -9.681 13.630 -2.420 1.00 1.00 O ATOM 0 H SER A 9 -6.026 13.934 -4.703 1.00 1.00 H new ATOM 0 HA SER A 9 -7.392 15.152 -2.546 1.00 1.00 H new ATOM 0 HB2 SER A 9 -9.408 15.019 -3.921 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.047 13.362 -4.364 1.00 1.00 H new ATOM 0 HG SER A 9 -10.620 13.492 -2.664 1.00 1.00 H new ATOM 137 N PRO A 10 -6.804 12.550 -1.673 1.00 1.00 N ATOM 138 CA PRO A 10 -6.547 11.139 -1.396 1.00 1.00 C ATOM 139 C PRO A 10 -7.602 10.239 -1.994 1.00 1.00 C ATOM 140 O PRO A 10 -7.306 9.102 -2.352 1.00 1.00 O ATOM 141 CB PRO A 10 -6.585 11.090 0.129 1.00 1.00 C ATOM 142 CG PRO A 10 -7.475 12.262 0.556 1.00 1.00 C ATOM 143 CD PRO A 10 -7.111 13.325 -0.463 1.00 1.00 C ATOM 0 HA PRO A 10 -5.610 10.787 -1.827 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -6.990 10.141 0.481 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -5.584 11.184 0.549 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -8.534 12.005 0.517 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.263 12.585 1.575 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.934 14.020 -0.630 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.255 13.917 -0.138 1.00 1.00 H new ATOM 151 N LYS A 11 -8.845 10.730 -2.155 1.00 1.00 N ATOM 152 CA LYS A 11 -9.957 9.880 -2.534 1.00 1.00 C ATOM 153 C LYS A 11 -9.833 9.346 -3.946 1.00 1.00 C ATOM 154 O LYS A 11 -10.251 8.232 -4.255 1.00 1.00 O ATOM 155 CB LYS A 11 -11.320 10.585 -2.296 1.00 1.00 C ATOM 156 CG LYS A 11 -12.571 9.684 -2.428 1.00 1.00 C ATOM 157 CD LYS A 11 -12.604 8.524 -1.407 1.00 1.00 C ATOM 158 CE LYS A 11 -13.789 7.555 -1.547 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.065 8.224 -1.201 1.00 1.00 N ATOM 0 H LYS A 11 -9.090 11.712 -2.026 1.00 1.00 H new ATOM 0 HA LYS A 11 -9.920 9.010 -1.879 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.313 11.022 -1.298 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.411 11.409 -3.004 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -13.465 10.295 -2.301 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -12.608 9.272 -3.436 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -11.679 7.955 -1.499 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -12.619 8.947 -0.403 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -13.837 7.179 -2.569 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -13.638 6.693 -0.897 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -15.850 7.549 -1.303 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.025 8.562 -0.218 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -15.218 9.032 -1.838 1.00 1.00 H new ATOM 173 N GLN A 12 -9.165 10.101 -4.837 1.00 1.00 N ATOM 174 CA GLN A 12 -8.909 9.654 -6.195 1.00 1.00 C ATOM 175 C GLN A 12 -7.893 8.526 -6.302 1.00 1.00 C ATOM 176 O GLN A 12 -7.729 7.926 -7.361 1.00 1.00 O ATOM 177 CB GLN A 12 -8.541 10.818 -7.147 1.00 1.00 C ATOM 178 CG GLN A 12 -7.090 11.354 -7.032 1.00 1.00 C ATOM 179 CD GLN A 12 -6.279 11.197 -8.325 1.00 1.00 C ATOM 180 OE1 GLN A 12 -5.759 12.169 -8.879 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.144 9.946 -8.814 1.00 1.00 N ATOM 0 H GLN A 12 -8.795 11.028 -4.627 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.862 9.238 -6.521 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -8.706 10.489 -8.173 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -9.228 11.644 -6.963 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -7.121 12.408 -6.757 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -6.579 10.828 -6.225 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.585 9.161 -8.335 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.601 9.786 -9.662 1.00 1.00 H new ATOM 190 N CYS A 13 -7.186 8.188 -5.206 1.00 1.00 N ATOM 191 CA CYS A 13 -6.339 7.005 -5.181 1.00 1.00 C ATOM 192 C CYS A 13 -7.071 5.784 -4.628 1.00 1.00 C ATOM 193 O CYS A 13 -6.597 4.651 -4.710 1.00 1.00 O ATOM 194 CB CYS A 13 -5.062 7.304 -4.381 1.00 1.00 C ATOM 195 SG CYS A 13 -3.839 5.951 -4.457 1.00 1.00 S ATOM 0 H CYS A 13 -7.192 8.721 -4.337 1.00 1.00 H new ATOM 0 HA CYS A 13 -6.066 6.758 -6.207 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.608 8.219 -4.761 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.327 7.489 -3.340 1.00 1.00 H new ATOM 200 N LEU A 14 -8.293 5.963 -4.099 1.00 1.00 N ATOM 201 CA LEU A 14 -9.080 4.858 -3.574 1.00 1.00 C ATOM 202 C LEU A 14 -9.430 3.784 -4.624 1.00 1.00 C ATOM 203 O LEU A 14 -9.177 2.609 -4.354 1.00 1.00 O ATOM 204 CB LEU A 14 -10.322 5.388 -2.801 1.00 1.00 C ATOM 205 CG LEU A 14 -10.756 4.593 -1.544 1.00 1.00 C ATOM 206 CD1 LEU A 14 -11.151 3.138 -1.828 1.00 1.00 C ATOM 207 CD2 LEU A 14 -9.692 4.644 -0.437 1.00 1.00 C ATOM 0 H LEU A 14 -8.751 6.872 -4.028 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.447 4.330 -2.861 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.121 6.416 -2.500 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.165 5.417 -3.492 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.657 5.099 -1.197 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -11.442 2.651 -0.897 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -11.989 3.118 -2.525 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -10.303 2.609 -2.264 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -10.037 4.074 0.426 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -8.761 4.215 -0.807 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -9.522 5.680 -0.143 1.00 1.00 H new ATOM 219 N PRO A 15 -9.953 4.060 -5.827 1.00 1.00 N ATOM 220 CA PRO A 15 -10.159 3.012 -6.821 1.00 1.00 C ATOM 221 C PRO A 15 -8.889 2.323 -7.344 1.00 1.00 C ATOM 222 O PRO A 15 -9.053 1.133 -7.602 1.00 1.00 O ATOM 223 CB PRO A 15 -11.029 3.668 -7.909 1.00 1.00 C ATOM 224 CG PRO A 15 -10.861 5.187 -7.745 1.00 1.00 C ATOM 225 CD PRO A 15 -10.347 5.387 -6.315 1.00 1.00 C ATOM 0 HA PRO A 15 -10.656 2.153 -6.370 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.715 3.348 -8.902 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -12.074 3.379 -7.797 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -10.157 5.586 -8.475 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.807 5.706 -7.899 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.501 6.074 -6.299 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.121 5.820 -5.681 1.00 1.00 H new ATOM 233 N PRO A 16 -7.661 2.837 -7.528 1.00 1.00 N ATOM 234 CA PRO A 16 -6.508 1.976 -7.775 1.00 1.00 C ATOM 235 C PRO A 16 -6.107 1.183 -6.561 1.00 1.00 C ATOM 236 O PRO A 16 -5.689 0.035 -6.675 1.00 1.00 O ATOM 237 CB PRO A 16 -5.373 2.919 -8.208 1.00 1.00 C ATOM 238 CG PRO A 16 -5.868 4.340 -7.926 1.00 1.00 C ATOM 239 CD PRO A 16 -7.389 4.218 -7.908 1.00 1.00 C ATOM 0 HA PRO A 16 -6.744 1.234 -8.538 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.459 2.708 -7.653 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.142 2.790 -9.265 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.488 4.711 -6.974 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.535 5.036 -8.695 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.831 4.916 -7.197 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.813 4.448 -8.885 1.00 1.00 H new ATOM 247 N CYS A 17 -6.214 1.752 -5.360 1.00 1.00 N ATOM 248 CA CYS A 17 -5.895 1.066 -4.129 1.00 1.00 C ATOM 249 C CYS A 17 -6.726 -0.170 -3.950 1.00 1.00 C ATOM 250 O CYS A 17 -6.244 -1.301 -3.916 1.00 1.00 O ATOM 251 CB CYS A 17 -6.060 1.964 -2.884 1.00 1.00 C ATOM 252 SG CYS A 17 -4.546 2.893 -2.570 1.00 1.00 S ATOM 0 H CYS A 17 -6.529 2.713 -5.224 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.844 0.789 -4.217 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.892 2.652 -3.033 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.304 1.351 -2.016 1.00 1.00 H new ATOM 257 N LYS A 18 -8.039 0.015 -3.872 1.00 1.00 N ATOM 258 CA LYS A 18 -9.015 -1.044 -3.942 1.00 1.00 C ATOM 259 C LYS A 18 -9.191 -1.632 -5.343 1.00 1.00 C ATOM 260 O LYS A 18 -10.194 -2.269 -5.661 1.00 1.00 O ATOM 261 CB LYS A 18 -10.361 -0.675 -3.262 1.00 1.00 C ATOM 262 CG LYS A 18 -10.995 -1.770 -2.363 1.00 1.00 C ATOM 263 CD LYS A 18 -11.587 -3.015 -3.069 1.00 1.00 C ATOM 264 CE LYS A 18 -10.577 -4.153 -3.322 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.694 -4.691 -4.695 1.00 1.00 N ATOM 0 H LYS A 18 -8.457 0.938 -3.755 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.594 -1.856 -3.349 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.206 0.218 -2.657 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.078 -0.413 -4.040 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.235 -2.111 -1.660 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.788 -1.307 -1.776 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.407 -3.403 -2.465 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.013 -2.706 -4.024 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -9.564 -3.784 -3.161 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.743 -4.954 -2.602 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.945 -5.394 -4.857 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.624 -5.141 -4.813 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.595 -3.916 -5.381 1.00 1.00 H new ATOM 279 N ALA A 19 -8.220 -1.486 -6.256 1.00 1.00 N ATOM 280 CA ALA A 19 -8.155 -2.385 -7.391 1.00 1.00 C ATOM 281 C ALA A 19 -7.714 -3.745 -6.886 1.00 1.00 C ATOM 282 O ALA A 19 -8.466 -4.717 -6.778 1.00 1.00 O ATOM 283 CB ALA A 19 -7.179 -1.867 -8.464 1.00 1.00 C ATOM 0 H ALA A 19 -7.493 -0.771 -6.225 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.137 -2.452 -7.859 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.154 -2.565 -9.301 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.510 -0.890 -8.816 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.181 -1.779 -8.036 1.00 1.00 H new ATOM 289 N GLN A 20 -6.437 -3.755 -6.492 1.00 1.00 N ATOM 290 CA GLN A 20 -5.609 -4.889 -6.275 1.00 1.00 C ATOM 291 C GLN A 20 -4.836 -4.850 -4.972 1.00 1.00 C ATOM 292 O GLN A 20 -4.375 -5.878 -4.491 1.00 1.00 O ATOM 293 CB GLN A 20 -4.622 -5.057 -7.460 1.00 1.00 C ATOM 294 CG GLN A 20 -3.577 -3.918 -7.584 1.00 1.00 C ATOM 295 CD GLN A 20 -2.719 -4.003 -8.848 1.00 1.00 C ATOM 296 OE1 GLN A 20 -2.646 -3.060 -9.632 1.00 1.00 O ATOM 297 NE2 GLN A 20 -2.030 -5.147 -9.048 1.00 1.00 N ATOM 0 H GLN A 20 -5.938 -2.885 -6.308 1.00 1.00 H new ATOM 0 HA GLN A 20 -6.282 -5.744 -6.207 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -4.097 -6.006 -7.349 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -5.192 -5.114 -8.387 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -4.095 -2.959 -7.571 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -2.925 -3.939 -6.711 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -2.110 -5.914 -8.380 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -1.430 -5.244 -9.867 1.00 1.00 H new ATOM 306 N PHE A 21 -4.635 -3.665 -4.363 1.00 1.00 N ATOM 307 CA PHE A 21 -3.669 -3.503 -3.314 1.00 1.00 C ATOM 308 C PHE A 21 -4.194 -3.796 -1.923 1.00 1.00 C ATOM 309 O PHE A 21 -3.403 -4.007 -1.012 1.00 1.00 O ATOM 310 CB PHE A 21 -3.119 -2.062 -3.385 1.00 1.00 C ATOM 311 CG PHE A 21 -2.232 -1.884 -4.586 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.076 -2.670 -4.744 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.548 -0.941 -5.576 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.256 -2.519 -5.869 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.738 -0.794 -6.708 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.589 -1.580 -6.852 1.00 1.00 C ATOM 0 H PHE A 21 -5.144 -2.813 -4.598 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.886 -4.243 -3.480 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.947 -1.355 -3.432 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -2.558 -1.837 -2.478 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.818 -3.398 -3.989 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.426 -0.322 -5.463 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.631 -3.125 -5.978 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.999 -0.075 -7.470 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.041 -1.462 -7.722 1.00 1.00 H new ATOM 326 N GLY A 22 -5.521 -3.842 -1.703 1.00 1.00 N ATOM 327 CA GLY A 22 -6.015 -4.396 -0.451 1.00 1.00 C ATOM 328 C GLY A 22 -7.469 -4.736 -0.542 1.00 1.00 C ATOM 329 O GLY A 22 -8.093 -4.534 -1.578 1.00 1.00 O ATOM 0 H GLY A 22 -6.236 -3.515 -2.352 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -5.446 -5.290 -0.197 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -5.857 -3.678 0.354 1.00 1.00 H new ATOM 333 N ILE A 23 -8.053 -5.281 0.529 1.00 1.00 N ATOM 334 CA ILE A 23 -9.449 -5.703 0.575 1.00 1.00 C ATOM 335 C ILE A 23 -10.411 -4.540 0.584 1.00 1.00 C ATOM 336 O ILE A 23 -11.310 -4.426 -0.235 1.00 1.00 O ATOM 337 CB ILE A 23 -9.728 -6.668 1.712 1.00 1.00 C ATOM 338 CG1 ILE A 23 -8.804 -7.909 1.621 1.00 1.00 C ATOM 339 CG2 ILE A 23 -11.224 -7.069 1.752 1.00 1.00 C ATOM 340 CD1 ILE A 23 -8.889 -8.830 2.846 1.00 1.00 C ATOM 0 H ILE A 23 -7.555 -5.443 1.404 1.00 1.00 H new ATOM 0 HA ILE A 23 -9.623 -6.247 -0.354 1.00 1.00 H new ATOM 0 HB ILE A 23 -9.505 -6.160 2.650 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -9.063 -8.480 0.729 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -7.773 -7.576 1.498 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -11.393 -7.761 2.577 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -11.836 -6.178 1.894 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -11.497 -7.550 0.813 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -8.216 -9.677 2.712 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -8.601 -8.275 3.739 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -9.911 -9.193 2.958 1.00 1.00 H new ATOM 352 N ARG A 24 -10.228 -3.648 1.558 1.00 1.00 N ATOM 353 CA ARG A 24 -11.077 -2.511 1.822 1.00 1.00 C ATOM 354 C ARG A 24 -10.199 -1.266 1.758 1.00 1.00 C ATOM 355 O ARG A 24 -10.495 -0.202 2.291 1.00 1.00 O ATOM 356 CB ARG A 24 -11.752 -2.887 3.164 1.00 1.00 C ATOM 357 CG ARG A 24 -12.226 -1.801 4.152 1.00 1.00 C ATOM 358 CD ARG A 24 -11.197 -1.150 5.108 1.00 1.00 C ATOM 359 NE ARG A 24 -10.122 -2.134 5.438 1.00 1.00 N ATOM 360 CZ ARG A 24 -10.272 -3.243 6.163 1.00 1.00 C ATOM 361 NH1 ARG A 24 -11.083 -3.304 7.204 1.00 1.00 N ATOM 362 NH2 ARG A 24 -9.601 -4.330 5.813 1.00 1.00 N ATOM 0 H ARG A 24 -9.445 -3.711 2.208 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.876 -2.276 1.118 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -12.621 -3.499 2.923 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -11.053 -3.525 3.704 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.682 -1.002 3.568 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -13.014 -2.237 4.766 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.763 -0.265 4.642 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.693 -0.819 6.021 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.189 -1.940 5.076 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -11.623 -2.483 7.479 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -11.170 -4.172 7.733 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -8.983 -4.309 5.002 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -9.702 -5.188 6.355 1.00 1.00 H new ATOM 376 N ALA A 25 -9.104 -1.427 0.995 1.00 1.00 N ATOM 377 CA ALA A 25 -7.893 -0.621 0.955 1.00 1.00 C ATOM 378 C ALA A 25 -8.005 0.882 1.061 1.00 1.00 C ATOM 379 O ALA A 25 -8.905 1.527 0.519 1.00 1.00 O ATOM 380 CB ALA A 25 -7.136 -0.909 -0.344 1.00 1.00 C ATOM 0 H ALA A 25 -9.050 -2.200 0.332 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.390 -0.930 1.872 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.228 -0.307 -0.377 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.872 -1.966 -0.385 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.768 -0.660 -1.196 1.00 1.00 H new ATOM 386 N GLY A 26 -7.020 1.504 1.745 1.00 1.00 N ATOM 387 CA GLY A 26 -7.071 2.919 2.030 1.00 1.00 C ATOM 388 C GLY A 26 -6.088 3.603 1.167 1.00 1.00 C ATOM 389 O GLY A 26 -5.179 3.000 0.609 1.00 1.00 O ATOM 0 H GLY A 26 -6.189 1.032 2.101 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.073 3.307 1.846 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.846 3.103 3.081 1.00 1.00 H new ATOM 393 N ALA A 27 -6.221 4.912 1.042 1.00 1.00 N ATOM 394 CA ALA A 27 -5.427 5.639 0.106 1.00 1.00 C ATOM 395 C ALA A 27 -5.271 7.036 0.627 1.00 1.00 C ATOM 396 O ALA A 27 -6.247 7.698 0.982 1.00 1.00 O ATOM 397 CB ALA A 27 -6.140 5.663 -1.243 1.00 1.00 C ATOM 0 H ALA A 27 -6.874 5.480 1.582 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.450 5.174 -0.021 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -5.538 6.217 -1.963 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.281 4.642 -1.598 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.111 6.147 -1.133 1.00 1.00 H new ATOM 403 N LYS A 28 -4.031 7.517 0.740 1.00 1.00 N ATOM 404 CA LYS A 28 -3.829 8.816 1.321 1.00 1.00 C ATOM 405 C LYS A 28 -2.688 9.471 0.587 1.00 1.00 C ATOM 406 O LYS A 28 -1.825 8.814 0.021 1.00 1.00 O ATOM 407 CB LYS A 28 -3.727 8.662 2.864 1.00 1.00 C ATOM 408 CG LYS A 28 -2.916 9.673 3.684 1.00 1.00 C ATOM 409 CD LYS A 28 -1.418 9.326 3.678 1.00 1.00 C ATOM 410 CE LYS A 28 -0.614 9.884 4.853 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.044 9.215 6.102 1.00 1.00 N ATOM 0 H LYS A 28 -3.184 7.033 0.442 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.661 9.509 1.197 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -4.743 8.666 3.258 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -3.311 7.674 3.064 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.061 10.674 3.277 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.283 9.690 4.710 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -1.313 8.241 3.670 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -0.980 9.696 2.751 1.00 1.00 H new ATOM 0 HE2 LYS A 28 0.451 9.723 4.689 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -0.765 10.961 4.933 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -0.421 9.504 6.883 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -2.023 9.487 6.322 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -0.990 8.184 5.980 1.00 1.00 H new ATOM 425 N CYS A 29 -2.695 10.808 0.513 1.00 1.00 N ATOM 426 CA CYS A 29 -1.744 11.560 -0.269 1.00 1.00 C ATOM 427 C CYS A 29 -0.584 12.061 0.570 1.00 1.00 C ATOM 428 O CYS A 29 -0.766 12.500 1.703 1.00 1.00 O ATOM 429 CB CYS A 29 -2.447 12.764 -0.945 1.00 1.00 C ATOM 430 SG CYS A 29 -1.476 13.442 -2.323 1.00 1.00 S ATOM 0 H CYS A 29 -3.373 11.390 1.004 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.344 10.886 -1.027 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.425 12.452 -1.311 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -2.618 13.545 -0.204 1.00 1.00 H new ATOM 435 N MET A 30 0.640 12.009 0.035 1.00 1.00 N ATOM 436 CA MET A 30 1.790 12.693 0.580 1.00 1.00 C ATOM 437 C MET A 30 2.778 12.871 -0.544 1.00 1.00 C ATOM 438 O MET A 30 2.841 12.045 -1.445 1.00 1.00 O ATOM 439 CB MET A 30 2.404 11.877 1.733 1.00 1.00 C ATOM 440 CG MET A 30 3.525 12.553 2.549 1.00 1.00 C ATOM 441 SD MET A 30 5.196 12.257 1.898 1.00 1.00 S ATOM 442 CE MET A 30 6.041 13.229 3.176 1.00 1.00 C ATOM 0 H MET A 30 0.851 11.475 -0.808 1.00 1.00 H new ATOM 0 HA MET A 30 1.507 13.662 0.990 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.602 11.604 2.419 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.799 10.949 1.319 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.342 13.627 2.577 1.00 1.00 H new ATOM 0 HG3 MET A 30 3.478 12.195 3.577 1.00 1.00 H new ATOM 0 HE1 MET A 30 7.116 13.207 2.998 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.689 14.260 3.142 1.00 1.00 H new ATOM 0 HE3 MET A 30 5.827 12.805 4.157 1.00 1.00 H new ATOM 452 N ASN A 31 3.526 13.984 -0.580 1.00 1.00 N ATOM 453 CA ASN A 31 4.436 14.380 -1.646 1.00 1.00 C ATOM 454 C ASN A 31 3.737 14.616 -2.983 1.00 1.00 C ATOM 455 O ASN A 31 4.325 14.587 -4.058 1.00 1.00 O ATOM 456 CB ASN A 31 5.754 13.539 -1.689 1.00 1.00 C ATOM 457 CG ASN A 31 5.725 12.220 -2.471 1.00 1.00 C ATOM 458 OD1 ASN A 31 5.486 11.125 -1.956 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.021 12.301 -3.786 1.00 1.00 N ATOM 0 H ASN A 31 3.505 14.664 0.180 1.00 1.00 H new ATOM 0 HA ASN A 31 4.800 15.374 -1.386 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.539 14.165 -2.113 1.00 1.00 H new ATOM 0 HB3 ASN A 31 6.044 13.316 -0.662 1.00 1.00 H new ATOM 0 HD21 ASN A 31 6.047 11.455 -4.356 1.00 1.00 H new ATOM 0 HD22 ASN A 31 6.218 13.208 -4.209 1.00 1.00 H new ATOM 466 N GLY A 32 2.416 14.848 -2.900 1.00 1.00 N ATOM 467 CA GLY A 32 1.526 14.969 -4.054 1.00 1.00 C ATOM 468 C GLY A 32 1.160 13.656 -4.709 1.00 1.00 C ATOM 469 O GLY A 32 0.561 13.633 -5.783 1.00 1.00 O ATOM 0 H GLY A 32 1.933 14.958 -2.008 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.611 15.470 -3.739 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.001 15.610 -4.797 1.00 1.00 H new ATOM 473 N LYS A 33 1.499 12.507 -4.092 1.00 1.00 N ATOM 474 CA LYS A 33 1.378 11.215 -4.701 1.00 1.00 C ATOM 475 C LYS A 33 0.899 10.235 -3.636 1.00 1.00 C ATOM 476 O LYS A 33 0.989 10.465 -2.428 1.00 1.00 O ATOM 477 CB LYS A 33 2.769 10.856 -5.292 1.00 1.00 C ATOM 478 CG LYS A 33 2.876 9.535 -6.064 1.00 1.00 C ATOM 479 CD LYS A 33 4.234 9.367 -6.776 1.00 1.00 C ATOM 480 CE LYS A 33 4.358 10.140 -8.102 1.00 1.00 C ATOM 481 NZ LYS A 33 5.541 9.691 -8.856 1.00 1.00 N ATOM 0 H LYS A 33 1.868 12.476 -3.142 1.00 1.00 H new ATOM 0 HA LYS A 33 0.651 11.185 -5.513 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.073 11.664 -5.958 1.00 1.00 H new ATOM 0 HB3 LYS A 33 3.489 10.830 -4.474 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.727 8.704 -5.375 1.00 1.00 H new ATOM 0 HG3 LYS A 33 2.075 9.485 -6.802 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.026 9.695 -6.103 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.400 8.307 -6.971 1.00 1.00 H new ATOM 0 HE2 LYS A 33 3.460 9.991 -8.701 1.00 1.00 H new ATOM 0 HE3 LYS A 33 4.433 11.209 -7.900 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.265 10.437 -8.842 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 5.924 8.828 -8.419 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 5.270 9.490 -9.840 1.00 1.00 H new ATOM 495 N CYS A 34 0.318 9.109 -4.041 1.00 1.00 N ATOM 496 CA CYS A 34 -0.364 8.221 -3.125 1.00 1.00 C ATOM 497 C CYS A 34 0.511 7.457 -2.148 1.00 1.00 C ATOM 498 O CYS A 34 1.720 7.296 -2.317 1.00 1.00 O ATOM 499 CB CYS A 34 -1.247 7.239 -3.917 1.00 1.00 C ATOM 500 SG CYS A 34 -2.550 6.396 -2.978 1.00 1.00 S ATOM 0 H CYS A 34 0.311 8.794 -5.011 1.00 1.00 H new ATOM 0 HA CYS A 34 -0.958 8.882 -2.494 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.714 7.784 -4.738 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.602 6.482 -4.363 1.00 1.00 H new ATOM 505 N LYS A 35 -0.117 7.004 -1.062 1.00 1.00 N ATOM 506 CA LYS A 35 0.386 6.242 0.027 1.00 1.00 C ATOM 507 C LYS A 35 -0.788 5.355 0.359 1.00 1.00 C ATOM 508 O LYS A 35 -1.716 5.722 1.076 1.00 1.00 O ATOM 509 CB LYS A 35 0.809 7.105 1.247 1.00 1.00 C ATOM 510 CG LYS A 35 1.851 8.200 0.938 1.00 1.00 C ATOM 511 CD LYS A 35 3.216 7.655 0.476 1.00 1.00 C ATOM 512 CE LYS A 35 4.158 8.700 -0.137 1.00 1.00 C ATOM 513 NZ LYS A 35 3.595 9.259 -1.387 1.00 1.00 N ATOM 0 H LYS A 35 -1.110 7.200 -0.933 1.00 1.00 H new ATOM 0 HA LYS A 35 1.300 5.706 -0.228 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.080 7.577 1.665 1.00 1.00 H new ATOM 0 HB3 LYS A 35 1.212 6.447 2.017 1.00 1.00 H new ATOM 0 HG2 LYS A 35 1.453 8.857 0.165 1.00 1.00 H new ATOM 0 HG3 LYS A 35 1.998 8.809 1.830 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.714 7.195 1.329 1.00 1.00 H new ATOM 0 HD3 LYS A 35 3.046 6.866 -0.257 1.00 1.00 H new ATOM 0 HE2 LYS A 35 4.330 9.504 0.579 1.00 1.00 H new ATOM 0 HE3 LYS A 35 5.127 8.244 -0.343 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.345 9.746 -1.918 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 3.205 8.489 -1.967 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 2.840 9.935 -1.156 1.00 1.00 H new ATOM 527 N CYS A 36 -0.804 4.196 -0.285 1.00 1.00 N ATOM 528 CA CYS A 36 -1.855 3.201 -0.251 1.00 1.00 C ATOM 529 C CYS A 36 -1.741 2.259 0.935 1.00 1.00 C ATOM 530 O CYS A 36 -0.677 1.688 1.199 1.00 1.00 O ATOM 531 CB CYS A 36 -1.814 2.413 -1.570 1.00 1.00 C ATOM 532 SG CYS A 36 -3.297 1.443 -1.919 1.00 1.00 S ATOM 0 H CYS A 36 -0.029 3.912 -0.884 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.809 3.715 -0.135 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.653 3.113 -2.390 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -0.955 1.743 -1.550 1.00 1.00 H new ATOM 537 N TYR A 37 -2.832 2.050 1.693 1.00 1.00 N ATOM 538 CA TYR A 37 -2.840 1.280 2.909 1.00 1.00 C ATOM 539 C TYR A 37 -3.439 -0.057 2.556 1.00 1.00 C ATOM 540 O TYR A 37 -4.637 -0.110 2.277 1.00 1.00 O ATOM 541 CB TYR A 37 -3.728 1.958 3.978 1.00 1.00 C ATOM 542 CG TYR A 37 -3.017 3.163 4.561 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.855 4.356 3.837 1.00 1.00 C ATOM 544 CD2 TYR A 37 -2.435 3.065 5.836 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.087 5.405 4.359 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.688 4.125 6.370 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.508 5.299 5.627 1.00 1.00 C ATOM 548 OH TYR A 37 -0.711 6.336 6.164 1.00 1.00 O ATOM 0 H TYR A 37 -3.748 2.430 1.454 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.832 1.190 3.314 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.675 2.265 3.533 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.963 1.247 4.770 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.326 4.465 2.871 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -2.565 2.161 6.413 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -1.941 6.303 3.777 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -1.252 4.036 7.354 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.398 6.079 7.056 1.00 1.00 H new ATOM 558 N PRO A 38 -2.685 -1.148 2.485 1.00 1.00 N ATOM 559 CA PRO A 38 -3.172 -2.376 1.882 1.00 1.00 C ATOM 560 C PRO A 38 -3.952 -3.230 2.862 1.00 1.00 C ATOM 561 O PRO A 38 -3.537 -4.336 3.193 1.00 1.00 O ATOM 562 CB PRO A 38 -1.848 -3.042 1.459 1.00 1.00 C ATOM 563 CG PRO A 38 -0.870 -2.680 2.581 1.00 1.00 C ATOM 564 CD PRO A 38 -1.313 -1.273 2.987 1.00 1.00 C ATOM 0 HA PRO A 38 -3.877 -2.221 1.065 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -1.959 -4.122 1.361 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.504 -2.668 0.495 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.936 -3.379 3.414 1.00 1.00 H new ATOM 0 HG3 PRO A 38 0.163 -2.693 2.235 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.275 -1.144 4.069 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.663 -0.514 2.552 1.00 1.00 H new ATOM 572 N HIS A 39 -5.096 -2.731 3.332 1.00 1.00 N ATOM 573 CA HIS A 39 -5.959 -3.486 4.206 1.00 1.00 C ATOM 574 C HIS A 39 -7.436 -3.237 3.849 1.00 1.00 C ATOM 575 O HIS A 39 -8.167 -4.202 3.501 1.00 1.00 O ATOM 576 CB HIS A 39 -5.708 -3.087 5.680 1.00 1.00 C ATOM 577 CG HIS A 39 -6.491 -3.889 6.686 1.00 1.00 C ATOM 578 ND1 HIS A 39 -6.905 -3.384 7.900 1.00 1.00 N ATOM 579 CD2 HIS A 39 -6.966 -5.163 6.633 1.00 1.00 C ATOM 580 CE1 HIS A 39 -7.625 -4.353 8.512 1.00 1.00 C ATOM 581 NE2 HIS A 39 -7.715 -5.438 7.770 1.00 1.00 N ATOM 582 OXT HIS A 39 -7.902 -2.081 3.979 1.00 1.00 O ATOM 0 H HIS A 39 -5.439 -1.796 3.112 1.00 1.00 H new ATOM 0 HA HIS A 39 -5.736 -4.545 4.077 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -4.645 -3.195 5.896 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -5.953 -2.032 5.805 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -6.787 -5.858 5.826 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -8.072 -4.249 9.490 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -8.225 -6.295 7.984 1.00 1.00 H new TER 590 HIS A 39