USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.145 USER MOD Single : A 1 THR N :NH3+ -171:sc= 0.62 (180deg=0.599) USER MOD Single : A 1 THR OG1 : rot -110:sc= -4.33! USER MOD Single : A 4 ASN : amide:sc= -0.394 K(o=-0.39,f=-2.5!) USER MOD Single : A 6 LYS NZ :NH3+ 160:sc= -0.0192 (180deg=-0.246) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.984! C(o=-0.98!,f=-2.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-0.67,f=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0192 USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0149) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.972 X(o=-0.97,f=-0.82) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.125) USER MOD Single : A 37 TYR OH : rot 30:sc= -1.93! USER MOD Single : A 39 HIS : no HD1:sc= -0.499 X(o=-0.5,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.136 2.275 -0.746 1.00 0.00 N ATOM 2 CA THR A 1 2.137 2.918 0.600 1.00 0.00 C ATOM 3 C THR A 1 1.501 1.968 1.619 1.00 0.00 C ATOM 4 O THR A 1 1.146 0.850 1.301 1.00 0.00 O ATOM 5 CB THR A 1 1.336 4.223 0.545 1.00 0.00 C ATOM 6 OG1 THR A 1 1.392 4.758 -0.770 1.00 0.00 O ATOM 7 CG2 THR A 1 1.930 5.229 1.532 1.00 0.00 C ATOM 0 H1 THR A 1 2.700 2.848 -1.405 1.00 0.00 H new ATOM 0 H2 THR A 1 2.548 1.323 -0.676 1.00 0.00 H new ATOM 0 H3 THR A 1 1.159 2.205 -1.097 1.00 0.00 H new ATOM 0 HA THR A 1 3.163 3.136 0.898 1.00 0.00 H new ATOM 0 HB THR A 1 0.298 4.024 0.812 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.937 5.572 -0.769 1.00 0.00 H new ATOM 0 HG21 THR A 1 1.360 6.157 1.493 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.886 4.819 2.541 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.968 5.429 1.267 1.00 0.00 H new ATOM 17 N ILE A 2 1.355 2.402 2.841 1.00 0.00 N ATOM 18 CA ILE A 2 0.743 1.523 3.877 1.00 0.00 C ATOM 19 C ILE A 2 0.168 2.391 4.995 1.00 0.00 C ATOM 20 O ILE A 2 0.673 3.457 5.288 1.00 0.00 O ATOM 21 CB ILE A 2 1.804 0.586 4.462 1.00 0.00 C ATOM 22 CG1 ILE A 2 2.897 0.324 3.422 1.00 0.00 C ATOM 23 CG2 ILE A 2 1.154 -0.741 4.856 1.00 0.00 C ATOM 24 CD1 ILE A 2 4.070 -0.396 4.089 1.00 0.00 C ATOM 0 H ILE A 2 1.633 3.328 3.167 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.049 0.928 3.421 1.00 0.00 H new ATOM 0 HB ILE A 2 2.246 1.054 5.342 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.501 -0.281 2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.233 1.265 2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.910 -1.407 5.272 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.380 -0.560 5.602 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.708 -1.203 3.975 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.849 -0.584 3.350 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.471 0.226 4.890 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.727 -1.344 4.503 1.00 0.00 H new ATOM 36 N ILE A 3 -0.885 1.947 5.621 1.00 0.00 N ATOM 37 CA ILE A 3 -1.487 2.747 6.713 1.00 0.00 C ATOM 38 C ILE A 3 -1.441 1.950 8.019 1.00 0.00 C ATOM 39 O ILE A 3 -0.909 0.859 8.072 1.00 0.00 O ATOM 40 CB ILE A 3 -2.939 3.091 6.372 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.505 2.069 5.379 1.00 0.00 C ATOM 42 CG2 ILE A 3 -2.996 4.486 5.750 1.00 0.00 C ATOM 43 CD1 ILE A 3 -4.827 2.587 4.812 1.00 0.00 C ATOM 0 H ILE A 3 -1.353 1.063 5.421 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.921 3.671 6.831 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.534 3.068 7.285 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.793 1.898 4.572 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.660 1.111 5.875 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.029 4.734 5.506 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.605 5.216 6.458 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.394 4.504 4.841 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.230 1.861 4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.538 2.736 5.625 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.657 3.534 4.301 1.00 0.00 H new ATOM 55 N ASN A 4 -1.990 2.488 9.075 1.00 0.00 N ATOM 56 CA ASN A 4 -1.973 1.760 10.376 1.00 0.00 C ATOM 57 C ASN A 4 -3.374 1.776 10.993 1.00 0.00 C ATOM 58 O ASN A 4 -3.534 1.940 12.186 1.00 0.00 O ATOM 59 CB ASN A 4 -0.991 2.445 11.327 1.00 0.00 C ATOM 60 CG ASN A 4 0.298 1.625 11.411 1.00 0.00 C ATOM 61 OD1 ASN A 4 0.285 0.426 11.209 1.00 0.00 O ATOM 62 ND2 ASN A 4 1.419 2.224 11.703 1.00 0.00 N ATOM 0 H ASN A 4 -2.449 3.399 9.093 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.663 0.728 10.210 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.771 3.453 10.975 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.436 2.544 12.317 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.284 1.687 11.762 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.431 3.230 11.873 1.00 0.00 H new ATOM 69 N VAL A 5 -4.390 1.604 10.192 1.00 0.00 N ATOM 70 CA VAL A 5 -5.779 1.609 10.736 1.00 0.00 C ATOM 71 C VAL A 5 -6.328 0.180 10.734 1.00 0.00 C ATOM 72 O VAL A 5 -5.880 -0.664 9.986 1.00 0.00 O ATOM 73 CB VAL A 5 -6.665 2.500 9.863 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.136 2.260 10.209 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.318 3.968 10.120 1.00 0.00 C ATOM 0 H VAL A 5 -4.319 1.460 9.185 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.772 1.995 11.755 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.496 2.260 8.813 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.765 2.896 9.586 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.386 1.214 10.029 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.306 2.499 11.259 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.948 4.605 9.499 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.488 4.203 11.171 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.271 4.143 9.874 1.00 0.00 H new ATOM 85 N LYS A 6 -7.295 -0.098 11.567 1.00 0.00 N ATOM 86 CA LYS A 6 -7.870 -1.466 11.617 1.00 0.00 C ATOM 87 C LYS A 6 -8.956 -1.606 10.546 1.00 0.00 C ATOM 88 O LYS A 6 -9.503 -0.629 10.074 1.00 0.00 O ATOM 89 CB LYS A 6 -8.475 -1.694 12.998 1.00 0.00 C ATOM 90 CG LYS A 6 -9.647 -0.735 13.212 1.00 0.00 C ATOM 91 CD LYS A 6 -9.775 -0.407 14.701 1.00 0.00 C ATOM 92 CE LYS A 6 -11.138 0.235 14.969 1.00 0.00 C ATOM 93 NZ LYS A 6 -12.197 -0.812 14.922 1.00 0.00 N ATOM 0 H LYS A 6 -7.711 0.569 12.217 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.090 -2.204 11.430 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.815 -2.725 13.091 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.719 -1.537 13.767 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.491 0.179 12.640 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.570 -1.186 12.848 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.666 -1.315 15.294 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.977 0.270 15.005 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.137 0.723 15.944 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.341 1.007 14.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.044 -0.472 15.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.438 -1.018 13.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.849 -1.678 15.381 1.00 0.00 H new ATOM 107 N CYS A 7 -9.261 -2.811 10.145 1.00 0.00 N ATOM 108 CA CYS A 7 -10.298 -3.005 9.091 1.00 0.00 C ATOM 109 C CYS A 7 -10.919 -4.392 9.174 1.00 0.00 C ATOM 110 O CYS A 7 -10.312 -5.342 9.626 1.00 0.00 O ATOM 111 CB CYS A 7 -9.643 -2.887 7.721 1.00 0.00 C ATOM 112 SG CYS A 7 -8.071 -3.782 7.764 1.00 0.00 S ATOM 0 H CYS A 7 -8.838 -3.668 10.501 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.069 -2.249 9.239 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.295 -3.301 6.952 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.477 -1.840 7.468 1.00 0.00 H new ATOM 117 N THR A 8 -12.108 -4.513 8.668 1.00 0.00 N ATOM 118 CA THR A 8 -12.778 -5.832 8.624 1.00 0.00 C ATOM 119 C THR A 8 -12.893 -6.230 7.151 1.00 0.00 C ATOM 120 O THR A 8 -13.225 -7.349 6.814 1.00 0.00 O ATOM 121 CB THR A 8 -14.173 -5.732 9.248 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.981 -4.869 8.460 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.062 -5.175 10.668 1.00 0.00 C ATOM 0 H THR A 8 -12.651 -3.742 8.278 1.00 0.00 H new ATOM 0 HA THR A 8 -12.209 -6.574 9.184 1.00 0.00 H new ATOM 0 HB THR A 8 -14.626 -6.723 9.285 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.875 -4.805 8.857 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.056 -5.105 11.110 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.442 -5.838 11.272 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.608 -4.184 10.636 1.00 0.00 H new ATOM 131 N SER A 9 -12.606 -5.301 6.271 1.00 0.00 N ATOM 132 CA SER A 9 -12.677 -5.580 4.810 1.00 0.00 C ATOM 133 C SER A 9 -12.012 -4.417 4.067 1.00 0.00 C ATOM 134 O SER A 9 -12.219 -3.273 4.417 1.00 0.00 O ATOM 135 CB SER A 9 -14.138 -5.693 4.377 1.00 0.00 C ATOM 136 OG SER A 9 -14.827 -4.502 4.734 1.00 0.00 O ATOM 0 H SER A 9 -12.323 -4.351 6.510 1.00 0.00 H new ATOM 0 HA SER A 9 -12.168 -6.516 4.582 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.199 -5.853 3.301 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.605 -6.554 4.855 1.00 0.00 H new ATOM 0 HG SER A 9 -15.764 -4.570 4.456 1.00 0.00 H new ATOM 142 N PRO A 10 -11.237 -4.734 3.065 1.00 0.00 N ATOM 143 CA PRO A 10 -10.546 -3.706 2.273 1.00 0.00 C ATOM 144 C PRO A 10 -11.570 -2.754 1.651 1.00 0.00 C ATOM 145 O PRO A 10 -11.235 -1.677 1.198 1.00 0.00 O ATOM 146 CB PRO A 10 -9.785 -4.485 1.195 1.00 0.00 C ATOM 147 CG PRO A 10 -10.040 -5.993 1.440 1.00 0.00 C ATOM 148 CD PRO A 10 -10.986 -6.121 2.643 1.00 0.00 C ATOM 0 HA PRO A 10 -9.873 -3.092 2.872 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.126 -4.196 0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.719 -4.264 1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.481 -6.454 0.556 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.102 -6.512 1.635 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.912 -6.626 2.367 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.532 -6.704 3.445 1.00 0.00 H new ATOM 156 N LYS A 11 -12.818 -3.136 1.638 1.00 0.00 N ATOM 157 CA LYS A 11 -13.861 -2.243 1.061 1.00 0.00 C ATOM 158 C LYS A 11 -13.959 -0.983 1.921 1.00 0.00 C ATOM 159 O LYS A 11 -13.996 0.123 1.421 1.00 0.00 O ATOM 160 CB LYS A 11 -15.210 -2.967 1.053 1.00 0.00 C ATOM 161 CG LYS A 11 -15.868 -2.806 -0.319 1.00 0.00 C ATOM 162 CD LYS A 11 -16.494 -4.136 -0.743 1.00 0.00 C ATOM 163 CE LYS A 11 -16.249 -4.364 -2.236 1.00 0.00 C ATOM 164 NZ LYS A 11 -17.400 -5.110 -2.819 1.00 0.00 N ATOM 0 H LYS A 11 -13.159 -4.026 2.001 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.596 -1.974 0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.069 -4.024 1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.858 -2.559 1.829 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.631 -2.029 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.128 -2.489 -1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.064 -4.953 -0.164 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.564 -4.128 -0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.125 -3.408 -2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.326 -4.925 -2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.235 -5.266 -3.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.498 -6.028 -2.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.272 -4.558 -2.691 1.00 0.00 H new ATOM 178 N GLN A 12 -13.989 -1.144 3.217 1.00 0.00 N ATOM 179 CA GLN A 12 -14.068 0.037 4.115 1.00 0.00 C ATOM 180 C GLN A 12 -12.721 0.762 4.112 1.00 0.00 C ATOM 181 O GLN A 12 -12.565 1.811 4.705 1.00 0.00 O ATOM 182 CB GLN A 12 -14.384 -0.430 5.535 1.00 0.00 C ATOM 183 CG GLN A 12 -15.708 -1.199 5.542 1.00 0.00 C ATOM 184 CD GLN A 12 -16.749 -0.456 4.699 1.00 0.00 C ATOM 185 OE1 GLN A 12 -16.793 0.759 4.698 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.595 -1.140 3.978 1.00 0.00 N ATOM 0 H GLN A 12 -13.962 -2.047 3.691 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.850 0.711 3.767 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.581 -1.066 5.906 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.447 0.428 6.205 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -15.557 -2.203 5.146 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -16.068 -1.310 6.565 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.558 -2.159 3.979 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -18.293 -0.655 3.414 1.00 0.00 H new ATOM 195 N CYS A 13 -11.741 0.200 3.458 1.00 0.00 N ATOM 196 CA CYS A 13 -10.400 0.835 3.422 1.00 0.00 C ATOM 197 C CYS A 13 -10.297 1.790 2.236 1.00 0.00 C ATOM 198 O CYS A 13 -9.521 2.715 2.249 1.00 0.00 O ATOM 199 CB CYS A 13 -9.346 -0.255 3.275 1.00 0.00 C ATOM 200 SG CYS A 13 -9.325 -1.274 4.769 1.00 0.00 S ATOM 0 H CYS A 13 -11.816 -0.678 2.945 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.244 1.396 4.343 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.564 -0.872 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.365 0.192 3.112 1.00 0.00 H new ATOM 205 N LEU A 14 -11.056 1.568 1.206 1.00 0.00 N ATOM 206 CA LEU A 14 -10.991 2.445 0.024 1.00 0.00 C ATOM 207 C LEU A 14 -11.281 3.916 0.370 1.00 0.00 C ATOM 208 O LEU A 14 -10.578 4.791 -0.090 1.00 0.00 O ATOM 209 CB LEU A 14 -12.000 1.937 -0.977 1.00 0.00 C ATOM 210 CG LEU A 14 -11.367 0.779 -1.729 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.916 -0.534 -1.186 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.688 0.909 -3.209 1.00 0.00 C ATOM 0 H LEU A 14 -11.727 0.803 1.137 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.981 2.418 -0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.909 1.612 -0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.285 2.730 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.285 0.794 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.464 -1.367 -1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.680 -0.616 -0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.997 -0.560 -1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.236 0.080 -3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.769 0.889 -3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.290 1.851 -3.586 1.00 0.00 H new ATOM 224 N PRO A 15 -12.316 4.160 1.142 1.00 0.00 N ATOM 225 CA PRO A 15 -12.699 5.540 1.509 1.00 0.00 C ATOM 226 C PRO A 15 -11.548 6.281 2.210 1.00 0.00 C ATOM 227 O PRO A 15 -11.147 7.337 1.764 1.00 0.00 O ATOM 228 CB PRO A 15 -13.913 5.382 2.435 1.00 0.00 C ATOM 229 CG PRO A 15 -14.228 3.867 2.541 1.00 0.00 C ATOM 230 CD PRO A 15 -13.179 3.107 1.711 1.00 0.00 C ATOM 0 HA PRO A 15 -12.934 6.141 0.630 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.700 5.799 3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.771 5.925 2.038 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.199 3.543 3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.232 3.659 2.170 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.606 2.418 2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.649 2.514 0.927 1.00 0.00 H new ATOM 238 N PRO A 16 -11.050 5.717 3.282 1.00 0.00 N ATOM 239 CA PRO A 16 -9.944 6.335 4.041 1.00 0.00 C ATOM 240 C PRO A 16 -8.704 6.459 3.150 1.00 0.00 C ATOM 241 O PRO A 16 -8.098 7.507 3.045 1.00 0.00 O ATOM 242 CB PRO A 16 -9.677 5.368 5.202 1.00 0.00 C ATOM 243 CG PRO A 16 -10.662 4.180 5.062 1.00 0.00 C ATOM 244 CD PRO A 16 -11.533 4.435 3.822 1.00 0.00 C ATOM 0 HA PRO A 16 -10.187 7.338 4.392 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.646 5.015 5.176 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.818 5.871 6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.117 3.242 4.959 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.283 4.092 5.953 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.427 3.633 3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.589 4.489 4.085 1.00 0.00 H new ATOM 252 N CYS A 17 -8.331 5.390 2.508 1.00 0.00 N ATOM 253 CA CYS A 17 -7.149 5.405 1.618 1.00 0.00 C ATOM 254 C CYS A 17 -7.460 6.259 0.384 1.00 0.00 C ATOM 255 O CYS A 17 -6.583 6.616 -0.377 1.00 0.00 O ATOM 256 CB CYS A 17 -6.876 3.964 1.183 1.00 0.00 C ATOM 257 SG CYS A 17 -5.373 3.305 1.966 1.00 0.00 S ATOM 0 H CYS A 17 -8.808 4.490 2.567 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.282 5.821 2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.728 3.337 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.770 3.924 0.099 1.00 0.00 H new ATOM 262 N LYS A 18 -8.711 6.580 0.179 1.00 0.00 N ATOM 263 CA LYS A 18 -9.097 7.402 -1.006 1.00 0.00 C ATOM 264 C LYS A 18 -9.183 8.877 -0.600 1.00 0.00 C ATOM 265 O LYS A 18 -9.290 9.753 -1.433 1.00 0.00 O ATOM 266 CB LYS A 18 -10.459 6.919 -1.525 1.00 0.00 C ATOM 267 CG LYS A 18 -11.105 7.984 -2.416 1.00 0.00 C ATOM 268 CD LYS A 18 -12.364 7.406 -3.075 1.00 0.00 C ATOM 269 CE LYS A 18 -13.192 6.642 -2.038 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.641 6.904 -2.268 1.00 0.00 N ATOM 0 H LYS A 18 -9.485 6.307 0.784 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.350 7.296 -1.793 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.333 5.994 -2.088 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.115 6.693 -0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.362 8.862 -1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.399 8.311 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.960 8.210 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.084 6.740 -3.892 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.989 5.574 -2.110 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.911 6.953 -1.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.204 6.385 -1.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.828 7.923 -2.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.904 6.587 -3.223 1.00 0.00 H new ATOM 284 N ALA A 19 -9.133 9.156 0.673 1.00 0.00 N ATOM 285 CA ALA A 19 -9.208 10.574 1.127 1.00 0.00 C ATOM 286 C ALA A 19 -7.799 11.170 1.155 1.00 0.00 C ATOM 287 O ALA A 19 -7.559 12.191 1.768 1.00 0.00 O ATOM 288 CB ALA A 19 -9.815 10.632 2.530 1.00 0.00 C ATOM 0 H ALA A 19 -9.044 8.465 1.418 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.833 11.144 0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.869 11.669 2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.818 10.205 2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.191 10.063 3.220 1.00 0.00 H new ATOM 294 N GLN A 20 -6.866 10.539 0.497 1.00 0.00 N ATOM 295 CA GLN A 20 -5.473 11.066 0.486 1.00 0.00 C ATOM 296 C GLN A 20 -5.026 11.297 -0.960 1.00 0.00 C ATOM 297 O GLN A 20 -4.627 12.383 -1.330 1.00 0.00 O ATOM 298 CB GLN A 20 -4.542 10.051 1.152 1.00 0.00 C ATOM 299 CG GLN A 20 -3.242 10.742 1.564 1.00 0.00 C ATOM 300 CD GLN A 20 -2.286 9.710 2.165 1.00 0.00 C ATOM 301 OE1 GLN A 20 -2.768 8.731 2.880 1.00 0.00 O flip ATOM 302 NE2 GLN A 20 -1.087 9.795 1.981 1.00 0.00 N flip ATOM 0 H GLN A 20 -7.009 9.680 -0.034 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.435 12.009 1.032 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.027 9.616 2.026 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.329 9.232 0.465 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.782 11.220 0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.449 11.528 2.290 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.710 10.560 1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.458 9.101 2.386 1.00 0.00 H new ATOM 311 N PHE A 21 -5.089 10.283 -1.779 1.00 0.00 N ATOM 312 CA PHE A 21 -4.667 10.441 -3.199 1.00 0.00 C ATOM 313 C PHE A 21 -5.850 10.965 -4.010 1.00 0.00 C ATOM 314 O PHE A 21 -5.821 12.046 -4.562 1.00 0.00 O ATOM 315 CB PHE A 21 -4.266 9.076 -3.759 1.00 0.00 C ATOM 316 CG PHE A 21 -3.453 8.329 -2.737 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.064 8.474 -2.697 1.00 0.00 C ATOM 318 CD2 PHE A 21 -4.097 7.485 -1.826 1.00 0.00 C ATOM 319 CE1 PHE A 21 -1.317 7.773 -1.745 1.00 0.00 C ATOM 320 CE2 PHE A 21 -3.353 6.785 -0.875 1.00 0.00 C ATOM 321 CZ PHE A 21 -1.960 6.929 -0.833 1.00 0.00 C ATOM 0 H PHE A 21 -5.415 9.350 -1.525 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.827 11.133 -3.258 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.156 8.503 -4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.689 9.203 -4.675 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.568 9.126 -3.400 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.171 7.375 -1.859 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.243 7.883 -1.714 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.851 6.133 -0.172 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.383 6.389 -0.097 1.00 0.00 H new ATOM 331 N GLY A 22 -6.890 10.184 -4.081 1.00 0.00 N ATOM 332 CA GLY A 22 -8.097 10.586 -4.849 1.00 0.00 C ATOM 333 C GLY A 22 -8.990 9.358 -5.012 1.00 0.00 C ATOM 334 O GLY A 22 -8.737 8.322 -4.429 1.00 0.00 O ATOM 0 H GLY A 22 -6.954 9.270 -3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.633 11.379 -4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.813 10.981 -5.824 1.00 0.00 H new ATOM 338 N GLN A 23 -10.025 9.450 -5.794 1.00 0.00 N ATOM 339 CA GLN A 23 -10.913 8.269 -5.974 1.00 0.00 C ATOM 340 C GLN A 23 -10.208 7.224 -6.846 1.00 0.00 C ATOM 341 O GLN A 23 -10.735 6.159 -7.101 1.00 0.00 O ATOM 342 CB GLN A 23 -12.216 8.703 -6.647 1.00 0.00 C ATOM 343 CG GLN A 23 -13.000 7.467 -7.089 1.00 0.00 C ATOM 344 CD GLN A 23 -14.476 7.833 -7.262 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.803 8.761 -7.974 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.385 7.139 -6.635 1.00 0.00 N ATOM 0 H GLN A 23 -10.295 10.285 -6.314 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.137 7.835 -5.000 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.814 9.298 -5.956 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -12.000 9.336 -7.508 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.597 7.084 -8.027 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.896 6.673 -6.349 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.110 6.360 -6.037 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.371 7.375 -6.742 1.00 0.00 H new ATOM 355 N SER A 24 -9.021 7.519 -7.304 1.00 0.00 N ATOM 356 CA SER A 24 -8.287 6.544 -8.155 1.00 0.00 C ATOM 357 C SER A 24 -7.329 5.719 -7.291 1.00 0.00 C ATOM 358 O SER A 24 -6.913 4.641 -7.667 1.00 0.00 O ATOM 359 CB SER A 24 -7.492 7.302 -9.216 1.00 0.00 C ATOM 360 OG SER A 24 -6.836 8.409 -8.612 1.00 0.00 O ATOM 0 H SER A 24 -8.529 8.394 -7.124 1.00 0.00 H new ATOM 0 HA SER A 24 -9.000 5.875 -8.637 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.760 6.640 -9.680 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.157 7.647 -10.008 1.00 0.00 H new ATOM 0 HG SER A 24 -6.324 8.896 -9.291 1.00 0.00 H new ATOM 366 N ALA A 25 -6.972 6.214 -6.135 1.00 0.00 N ATOM 367 CA ALA A 25 -6.041 5.451 -5.257 1.00 0.00 C ATOM 368 C ALA A 25 -6.673 4.108 -4.886 1.00 0.00 C ATOM 369 O ALA A 25 -7.798 4.045 -4.432 1.00 0.00 O ATOM 370 CB ALA A 25 -5.767 6.254 -3.983 1.00 0.00 C ATOM 0 H ALA A 25 -7.284 7.111 -5.763 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.104 5.278 -5.787 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.086 5.696 -3.341 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.316 7.211 -4.246 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.704 6.428 -3.454 1.00 0.00 H new ATOM 376 N GLY A 26 -5.956 3.033 -5.072 1.00 0.00 N ATOM 377 CA GLY A 26 -6.517 1.696 -4.724 1.00 0.00 C ATOM 378 C GLY A 26 -5.932 1.241 -3.388 1.00 0.00 C ATOM 379 O GLY A 26 -4.737 1.265 -3.189 1.00 0.00 O ATOM 0 H GLY A 26 -5.008 3.022 -5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.604 1.749 -4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.279 0.973 -5.505 1.00 0.00 H new ATOM 383 N ALA A 27 -6.760 0.834 -2.467 1.00 0.00 N ATOM 384 CA ALA A 27 -6.234 0.390 -1.147 1.00 0.00 C ATOM 385 C ALA A 27 -6.854 -0.959 -0.770 1.00 0.00 C ATOM 386 O ALA A 27 -7.887 -1.343 -1.280 1.00 0.00 O ATOM 387 CB ALA A 27 -6.583 1.436 -0.088 1.00 0.00 C ATOM 0 H ALA A 27 -7.774 0.790 -2.570 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.151 0.278 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.200 1.115 0.881 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.133 2.391 -0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.666 1.548 -0.031 1.00 0.00 H new ATOM 393 N LYS A 28 -6.224 -1.683 0.117 1.00 0.00 N ATOM 394 CA LYS A 28 -6.771 -3.010 0.522 1.00 0.00 C ATOM 395 C LYS A 28 -6.517 -3.240 2.016 1.00 0.00 C ATOM 396 O LYS A 28 -6.002 -2.386 2.706 1.00 0.00 O ATOM 397 CB LYS A 28 -6.079 -4.109 -0.282 1.00 0.00 C ATOM 398 CG LYS A 28 -6.651 -4.139 -1.701 1.00 0.00 C ATOM 399 CD LYS A 28 -6.621 -5.571 -2.236 1.00 0.00 C ATOM 400 CE LYS A 28 -7.818 -5.798 -3.163 1.00 0.00 C ATOM 401 NZ LYS A 28 -9.040 -6.039 -2.346 1.00 0.00 N ATOM 0 H LYS A 28 -5.355 -1.413 0.578 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.844 -3.032 0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.005 -3.929 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.225 -5.075 0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.674 -3.762 -1.700 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.071 -3.485 -2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.691 -5.749 -2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.649 -6.280 -1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.963 -4.930 -3.806 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.630 -6.651 -3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.808 -6.375 -2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.837 -6.757 -1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.329 -5.153 -1.884 1.00 0.00 H new ATOM 415 N CYS A 29 -6.877 -4.387 2.524 1.00 0.00 N ATOM 416 CA CYS A 29 -6.663 -4.668 3.962 1.00 0.00 C ATOM 417 C CYS A 29 -6.450 -6.159 4.193 1.00 0.00 C ATOM 418 O CYS A 29 -7.300 -6.976 3.903 1.00 0.00 O ATOM 419 CB CYS A 29 -7.884 -4.169 4.753 1.00 0.00 C ATOM 420 SG CYS A 29 -8.163 -5.135 6.267 1.00 0.00 S ATOM 0 H CYS A 29 -7.313 -5.143 1.996 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.768 -4.148 4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.742 -3.120 5.014 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.771 -4.223 4.121 1.00 0.00 H new ATOM 425 N MET A 30 -5.339 -6.505 4.768 1.00 0.00 N ATOM 426 CA MET A 30 -5.090 -7.931 5.085 1.00 0.00 C ATOM 427 C MET A 30 -5.751 -8.181 6.432 1.00 0.00 C ATOM 428 O MET A 30 -5.191 -7.851 7.456 1.00 0.00 O ATOM 429 CB MET A 30 -3.585 -8.193 5.180 1.00 0.00 C ATOM 430 CG MET A 30 -3.003 -8.351 3.774 1.00 0.00 C ATOM 431 SD MET A 30 -2.289 -10.005 3.599 1.00 0.00 S ATOM 432 CE MET A 30 -1.988 -9.934 1.816 1.00 0.00 C ATOM 0 H MET A 30 -4.593 -5.862 5.032 1.00 0.00 H new ATOM 0 HA MET A 30 -5.490 -8.590 4.314 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.094 -7.369 5.698 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.398 -9.093 5.765 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.782 -8.199 3.027 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.240 -7.593 3.597 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.540 -10.871 1.485 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.932 -9.778 1.294 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.310 -9.110 1.594 1.00 0.00 H new ATOM 442 N ASN A 31 -6.954 -8.719 6.417 1.00 0.00 N ATOM 443 CA ASN A 31 -7.743 -8.963 7.677 1.00 0.00 C ATOM 444 C ASN A 31 -7.024 -8.401 8.905 1.00 0.00 C ATOM 445 O ASN A 31 -6.600 -9.129 9.780 1.00 0.00 O ATOM 446 CB ASN A 31 -7.944 -10.469 7.859 1.00 0.00 C ATOM 447 CG ASN A 31 -6.591 -11.179 7.786 1.00 0.00 C ATOM 448 OD1 ASN A 31 -6.086 -11.439 6.712 1.00 0.00 O ATOM 449 ND2 ASN A 31 -5.977 -11.505 8.891 1.00 0.00 N ATOM 0 H ASN A 31 -7.433 -9.006 5.564 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.703 -8.456 7.582 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.420 -10.669 8.819 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.610 -10.853 7.087 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.074 -11.978 8.852 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.400 -11.287 9.793 1.00 0.00 H new ATOM 456 N GLY A 32 -6.881 -7.096 8.973 1.00 0.00 N ATOM 457 CA GLY A 32 -6.188 -6.490 10.136 1.00 0.00 C ATOM 458 C GLY A 32 -5.959 -4.984 9.923 1.00 0.00 C ATOM 459 O GLY A 32 -6.165 -4.196 10.823 1.00 0.00 O ATOM 0 H GLY A 32 -7.216 -6.435 8.272 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.780 -6.647 11.038 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.231 -6.988 10.292 1.00 0.00 H new ATOM 463 N LYS A 33 -5.524 -4.565 8.756 1.00 0.00 N ATOM 464 CA LYS A 33 -5.287 -3.108 8.545 1.00 0.00 C ATOM 465 C LYS A 33 -5.438 -2.768 7.065 1.00 0.00 C ATOM 466 O LYS A 33 -5.375 -3.632 6.214 1.00 0.00 O ATOM 467 CB LYS A 33 -3.883 -2.739 9.022 1.00 0.00 C ATOM 468 CG LYS A 33 -3.861 -2.701 10.553 1.00 0.00 C ATOM 469 CD LYS A 33 -2.590 -1.996 11.029 1.00 0.00 C ATOM 470 CE LYS A 33 -2.488 -2.101 12.552 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.060 -2.275 12.944 1.00 0.00 N ATOM 0 H LYS A 33 -5.327 -5.163 7.954 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.020 -2.539 9.117 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.159 -3.466 8.655 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.593 -1.769 8.619 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.741 -2.178 10.927 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.899 -3.714 10.953 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.714 -2.448 10.563 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.607 -0.949 10.726 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.897 -1.204 13.017 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.080 -2.944 12.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.990 -2.346 13.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.684 -3.143 12.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.508 -1.457 12.616 1.00 0.00 H new ATOM 485 N CYS A 34 -5.652 -1.520 6.757 1.00 0.00 N ATOM 486 CA CYS A 34 -5.828 -1.122 5.333 1.00 0.00 C ATOM 487 C CYS A 34 -4.472 -0.823 4.700 1.00 0.00 C ATOM 488 O CYS A 34 -3.443 -0.887 5.343 1.00 0.00 O ATOM 489 CB CYS A 34 -6.696 0.127 5.261 1.00 0.00 C ATOM 490 SG CYS A 34 -8.271 -0.176 6.094 1.00 0.00 S ATOM 0 H CYS A 34 -5.713 -0.757 7.431 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.305 -1.940 4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.182 0.966 5.729 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.871 0.401 4.220 1.00 0.00 H new ATOM 495 N LYS A 35 -4.465 -0.503 3.436 1.00 0.00 N ATOM 496 CA LYS A 35 -3.186 -0.205 2.745 1.00 0.00 C ATOM 497 C LYS A 35 -3.446 0.780 1.612 1.00 0.00 C ATOM 498 O LYS A 35 -4.334 0.599 0.806 1.00 0.00 O ATOM 499 CB LYS A 35 -2.613 -1.493 2.162 1.00 0.00 C ATOM 500 CG LYS A 35 -1.342 -1.882 2.919 1.00 0.00 C ATOM 501 CD LYS A 35 -0.705 -3.102 2.251 1.00 0.00 C ATOM 502 CE LYS A 35 -1.273 -4.380 2.869 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.298 -5.493 2.694 1.00 0.00 N ATOM 0 H LYS A 35 -5.298 -0.435 2.851 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.479 0.224 3.455 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.349 -2.294 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.390 -1.357 1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.639 -1.049 2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.579 -2.106 3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.901 -3.086 1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.377 -3.075 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.477 -4.225 3.928 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.221 -4.635 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.811 -6.378 2.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.331 -5.281 1.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.267 -5.599 3.561 1.00 0.00 H new ATOM 517 N CYS A 36 -2.670 1.815 1.542 1.00 0.00 N ATOM 518 CA CYS A 36 -2.861 2.814 0.453 1.00 0.00 C ATOM 519 C CYS A 36 -1.872 2.543 -0.681 1.00 0.00 C ATOM 520 O CYS A 36 -0.672 2.611 -0.504 1.00 0.00 O ATOM 521 CB CYS A 36 -2.622 4.229 0.984 1.00 0.00 C ATOM 522 SG CYS A 36 -4.037 4.821 1.957 1.00 0.00 S ATOM 0 H CYS A 36 -1.909 2.018 2.190 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.883 2.729 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.724 4.240 1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.444 4.907 0.149 1.00 0.00 H new ATOM 527 N TYR A 37 -2.370 2.253 -1.850 1.00 0.00 N ATOM 528 CA TYR A 37 -1.482 1.996 -3.008 1.00 0.00 C ATOM 529 C TYR A 37 -1.731 3.069 -4.073 1.00 0.00 C ATOM 530 O TYR A 37 -2.584 2.908 -4.926 1.00 0.00 O ATOM 531 CB TYR A 37 -1.796 0.617 -3.583 1.00 0.00 C ATOM 532 CG TYR A 37 -1.187 -0.453 -2.708 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.204 -0.565 -2.609 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.013 -1.336 -2.000 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.772 -1.558 -1.803 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.445 -2.329 -1.193 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.052 -2.440 -1.095 1.00 0.00 C ATOM 538 OH TYR A 37 0.509 -3.420 -0.300 1.00 0.00 O ATOM 0 H TYR A 37 -3.368 2.183 -2.051 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.438 2.028 -2.695 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.875 0.477 -3.647 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.404 0.538 -4.597 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.840 0.116 -3.155 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.087 -1.251 -2.077 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.846 -1.644 -1.727 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.081 -3.009 -0.646 1.00 0.00 H new ATOM 0 HH TYR A 37 1.371 -3.107 0.045 1.00 0.00 H new ATOM 548 N PRO A 38 -0.982 4.139 -3.985 1.00 0.00 N ATOM 549 CA PRO A 38 -1.103 5.266 -4.928 1.00 0.00 C ATOM 550 C PRO A 38 -0.827 4.792 -6.358 1.00 0.00 C ATOM 551 O PRO A 38 0.301 4.539 -6.732 1.00 0.00 O ATOM 552 CB PRO A 38 -0.037 6.273 -4.475 1.00 0.00 C ATOM 553 CG PRO A 38 0.681 5.676 -3.237 1.00 0.00 C ATOM 554 CD PRO A 38 0.046 4.309 -2.942 1.00 0.00 C ATOM 0 HA PRO A 38 -2.102 5.702 -4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.677 6.461 -5.277 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.496 7.230 -4.226 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.748 5.568 -3.429 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.577 6.339 -2.378 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.787 3.511 -2.983 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.394 4.284 -1.945 1.00 0.00 H new ATOM 562 N HIS A 39 -1.849 4.669 -7.159 1.00 0.00 N ATOM 563 CA HIS A 39 -1.647 4.212 -8.562 1.00 0.00 C ATOM 564 C HIS A 39 -1.876 5.384 -9.518 1.00 0.00 C ATOM 565 O HIS A 39 -2.725 5.257 -10.385 1.00 0.00 O ATOM 566 CB HIS A 39 -2.636 3.091 -8.881 1.00 0.00 C ATOM 567 CG HIS A 39 -1.961 1.759 -8.705 1.00 0.00 C ATOM 568 ND1 HIS A 39 -0.644 1.542 -9.079 1.00 0.00 N ATOM 569 CD2 HIS A 39 -2.407 0.565 -8.196 1.00 0.00 C ATOM 570 CE1 HIS A 39 -0.347 0.262 -8.794 1.00 0.00 C ATOM 571 NE2 HIS A 39 -1.386 -0.380 -8.254 1.00 0.00 N ATOM 572 OXT HIS A 39 -1.200 6.387 -9.368 1.00 0.00 O ATOM 0 H HIS A 39 -2.816 4.866 -6.902 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.629 3.841 -8.680 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.504 3.160 -8.225 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.000 3.193 -9.903 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.399 0.386 -7.809 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.615 -0.192 -8.979 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.424 -1.353 -7.950 1.00 0.00 H new TER 580 HIS A 39