USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= -0.669 K(o=-0.67,f=-4.9!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot -109:sc= 0.00353 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0987 USER MOD Single : A 13 GLN : amide:sc= -1.59 K(o=-1.6,f=-3.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.924 0.565 7.143 1.00 1.00 N ATOM 24 CA GLU A 3 0.852 -0.176 6.511 1.00 1.00 C ATOM 25 C GLU A 3 -0.355 0.687 6.643 1.00 1.00 C ATOM 26 O GLU A 3 -0.399 1.543 7.536 1.00 1.00 O ATOM 27 CB GLU A 3 0.637 -1.523 7.210 1.00 1.00 C ATOM 28 CG GLU A 3 0.367 -1.394 8.702 1.00 1.00 C ATOM 29 CD GLU A 3 0.569 -2.696 9.455 1.00 1.00 C ATOM 30 OE1 GLU A 3 -0.335 -3.558 9.405 1.00 1.00 O ATOM 31 OE2 GLU A 3 1.628 -2.853 10.097 1.00 1.00 O ATOM 0 HA GLU A 3 1.076 -0.401 5.468 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.201 -2.038 6.740 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.519 -2.146 7.061 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.025 -0.633 9.120 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.656 -1.049 8.852 1.00 1.00 H new ATOM 38 N ILE A 4 -1.321 0.503 5.810 1.00 1.00 N ATOM 39 CA ILE A 4 -2.525 1.268 5.954 1.00 1.00 C ATOM 40 C ILE A 4 -3.687 0.351 5.663 1.00 1.00 C ATOM 41 O ILE A 4 -3.551 -0.526 4.805 1.00 1.00 O ATOM 42 CB ILE A 4 -2.571 2.505 5.013 1.00 1.00 C ATOM 43 CG1 ILE A 4 -1.766 2.269 3.707 1.00 1.00 C ATOM 44 CG2 ILE A 4 -2.062 3.743 5.744 1.00 1.00 C ATOM 45 CD1 ILE A 4 -0.261 2.265 3.903 1.00 1.00 C ATOM 0 H ILE A 4 -1.309 -0.157 5.033 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.570 1.659 6.970 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.610 2.665 4.727 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.068 1.316 3.273 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.026 3.044 2.986 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.099 4.602 5.074 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.689 3.935 6.615 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -1.034 3.578 6.066 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.230 2.094 2.945 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.056 3.226 4.307 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.013 1.471 4.598 1.00 1.00 H new ATOM 57 N ASN A 5 -4.828 0.510 6.338 1.00 1.00 N ATOM 58 CA ASN A 5 -5.913 -0.395 6.030 1.00 1.00 C ATOM 59 C ASN A 5 -6.608 0.108 4.786 1.00 1.00 C ATOM 60 O ASN A 5 -7.311 1.119 4.796 1.00 1.00 O ATOM 61 CB ASN A 5 -6.900 -0.475 7.200 1.00 1.00 C ATOM 62 CG ASN A 5 -8.056 -1.418 6.927 1.00 1.00 C ATOM 63 OD1 ASN A 5 -8.243 -1.882 5.803 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.843 -1.705 7.959 1.00 1.00 N ATOM 0 H ASN A 5 -5.011 1.212 7.055 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.522 -1.398 5.861 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -6.371 -0.805 8.094 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.290 0.521 7.409 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -9.638 -2.332 7.835 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -8.652 -1.298 8.875 1.00 1.00 H new ATOM 71 N VAL A 6 -6.397 -0.637 3.713 1.00 1.00 N ATOM 72 CA VAL A 6 -6.986 -0.348 2.430 1.00 1.00 C ATOM 73 C VAL A 6 -7.372 -1.664 1.762 1.00 1.00 C ATOM 74 O VAL A 6 -6.684 -2.670 1.946 1.00 1.00 O ATOM 75 CB VAL A 6 -6.052 0.560 1.540 1.00 1.00 C ATOM 76 CG1 VAL A 6 -6.197 0.277 0.044 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.366 2.024 1.816 1.00 1.00 C ATOM 0 H VAL A 6 -5.804 -1.467 3.716 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.892 0.243 2.565 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.021 0.328 1.809 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -5.530 0.932 -0.517 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -5.938 -0.763 -0.156 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.227 0.460 -0.263 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.723 2.656 1.203 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.410 2.224 1.573 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -6.191 2.241 2.870 1.00 1.00 H new ATOM 87 N LYS A 7 -8.455 -1.676 1.000 1.00 1.00 N ATOM 88 CA LYS A 7 -8.850 -2.899 0.321 1.00 1.00 C ATOM 89 C LYS A 7 -7.958 -3.068 -0.902 1.00 1.00 C ATOM 90 O LYS A 7 -8.028 -2.277 -1.843 1.00 1.00 O ATOM 91 CB LYS A 7 -10.323 -2.834 -0.096 1.00 1.00 C ATOM 92 CG LYS A 7 -10.942 -4.196 -0.390 1.00 1.00 C ATOM 93 CD LYS A 7 -11.656 -4.770 0.831 1.00 1.00 C ATOM 94 CE LYS A 7 -12.629 -5.872 0.438 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.661 -6.105 1.486 1.00 1.00 N ATOM 0 H LYS A 7 -9.063 -0.873 0.839 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.735 -3.751 0.991 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.894 -2.350 0.696 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.412 -2.206 -0.983 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -11.649 -4.104 -1.214 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -10.163 -4.887 -0.714 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -10.921 -5.165 1.532 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -12.194 -3.975 1.347 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -13.118 -5.607 -0.499 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.078 -6.796 0.260 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.303 -6.863 1.178 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -13.197 -6.383 2.374 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -14.205 -5.232 1.638 1.00 1.00 H new ATOM 109 N CYS A 8 -7.121 -4.108 -0.891 1.00 1.00 N ATOM 110 CA CYS A 8 -6.199 -4.341 -1.999 1.00 1.00 C ATOM 111 C CYS A 8 -6.326 -5.744 -2.562 1.00 1.00 C ATOM 112 O CYS A 8 -6.784 -6.680 -1.906 1.00 1.00 O ATOM 113 CB CYS A 8 -4.712 -4.084 -1.590 1.00 1.00 C ATOM 114 SG CYS A 8 -3.799 -5.495 -0.853 1.00 1.00 S ATOM 0 H CYS A 8 -7.064 -4.792 -0.137 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.480 -3.626 -2.772 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.169 -3.753 -2.475 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.694 -3.259 -0.878 1.00 1.00 H new ATOM 0 HG CYS A 8 -3.607 -5.273 0.413 1.00 1.00 H new ATOM 119 N SER A 9 -5.907 -5.838 -3.799 1.00 1.00 N ATOM 120 CA SER A 9 -5.866 -7.070 -4.535 1.00 1.00 C ATOM 121 C SER A 9 -4.669 -6.947 -5.458 1.00 1.00 C ATOM 122 O SER A 9 -4.616 -6.028 -6.271 1.00 1.00 O ATOM 123 CB SER A 9 -7.170 -7.206 -5.311 1.00 1.00 C ATOM 124 OG SER A 9 -7.818 -8.435 -5.024 1.00 1.00 O ATOM 0 H SER A 9 -5.576 -5.035 -4.334 1.00 1.00 H new ATOM 0 HA SER A 9 -5.767 -7.954 -3.905 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.832 -6.377 -5.061 1.00 1.00 H new ATOM 0 HB3 SER A 9 -6.967 -7.141 -6.380 1.00 1.00 H new ATOM 0 HG SER A 9 -8.652 -8.492 -5.535 1.00 1.00 H new ATOM 130 N GLY A 10 -3.743 -7.883 -5.392 1.00 1.00 N ATOM 131 CA GLY A 10 -2.549 -7.742 -6.193 1.00 1.00 C ATOM 132 C GLY A 10 -1.712 -6.564 -5.706 1.00 1.00 C ATOM 133 O GLY A 10 -2.199 -5.737 -4.934 1.00 1.00 O ATOM 0 H GLY A 10 -3.791 -8.721 -4.813 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.961 -8.658 -6.143 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.821 -7.594 -7.238 1.00 1.00 H new ATOM 137 N SER A 11 -0.465 -6.481 -6.149 1.00 1.00 N ATOM 138 CA SER A 11 0.432 -5.399 -5.728 1.00 1.00 C ATOM 139 C SER A 11 -0.016 -4.014 -6.240 1.00 1.00 C ATOM 140 O SER A 11 -0.084 -3.050 -5.471 1.00 1.00 O ATOM 141 CB SER A 11 1.865 -5.686 -6.198 1.00 1.00 C ATOM 142 OG SER A 11 1.989 -7.005 -6.705 1.00 1.00 O ATOM 0 H SER A 11 -0.046 -7.146 -6.799 1.00 1.00 H new ATOM 0 HA SER A 11 0.395 -5.367 -4.639 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.147 -4.970 -6.970 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.557 -5.547 -5.367 1.00 1.00 H new ATOM 0 HG SER A 11 2.912 -7.157 -6.998 1.00 1.00 H new ATOM 148 N PRO A 12 -0.331 -3.896 -7.542 1.00 1.00 N ATOM 149 CA PRO A 12 -0.733 -2.619 -8.152 1.00 1.00 C ATOM 150 C PRO A 12 -1.899 -1.932 -7.449 1.00 1.00 C ATOM 151 O PRO A 12 -1.967 -0.703 -7.410 1.00 1.00 O ATOM 152 CB PRO A 12 -1.160 -3.028 -9.555 1.00 1.00 C ATOM 153 CG PRO A 12 -0.326 -4.226 -9.834 1.00 1.00 C ATOM 154 CD PRO A 12 -0.288 -4.979 -8.536 1.00 1.00 C ATOM 0 HA PRO A 12 0.081 -1.895 -8.104 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.224 -3.260 -9.599 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.977 -2.234 -10.278 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.758 -4.832 -10.630 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.676 -3.944 -10.157 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.135 -5.657 -8.435 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.616 -5.581 -8.442 1.00 1.00 H new ATOM 162 N GLN A 13 -2.822 -2.716 -6.905 1.00 1.00 N ATOM 163 CA GLN A 13 -3.976 -2.147 -6.219 1.00 1.00 C ATOM 164 C GLN A 13 -3.541 -1.305 -5.029 1.00 1.00 C ATOM 165 O GLN A 13 -4.175 -0.302 -4.723 1.00 1.00 O ATOM 166 CB GLN A 13 -4.931 -3.238 -5.760 1.00 1.00 C ATOM 167 CG GLN A 13 -5.920 -3.697 -6.831 1.00 1.00 C ATOM 168 CD GLN A 13 -5.269 -3.973 -8.176 1.00 1.00 C ATOM 169 OE1 GLN A 13 -4.210 -4.597 -8.254 1.00 1.00 O ATOM 170 NE2 GLN A 13 -5.904 -3.508 -9.246 1.00 1.00 N ATOM 0 H GLN A 13 -2.796 -3.735 -6.924 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.497 -1.505 -6.930 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.349 -4.097 -5.426 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.490 -2.877 -4.897 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.423 -4.601 -6.487 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.688 -2.933 -6.957 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -6.779 -2.996 -9.137 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -5.516 -3.663 -10.177 1.00 1.00 H new ATOM 179 N CYS A 14 -2.482 -1.737 -4.338 1.00 1.00 N ATOM 180 CA CYS A 14 -1.950 -0.975 -3.207 1.00 1.00 C ATOM 181 C CYS A 14 -1.086 0.180 -3.725 1.00 1.00 C ATOM 182 O CYS A 14 -0.832 1.156 -3.015 1.00 1.00 O ATOM 183 CB CYS A 14 -1.147 -1.869 -2.253 1.00 1.00 C ATOM 184 SG CYS A 14 -0.868 -1.145 -0.593 1.00 1.00 S ATOM 0 H CYS A 14 -1.981 -2.602 -4.540 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.789 -0.570 -2.641 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.669 -2.819 -2.139 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.181 -2.089 -2.707 1.00 1.00 H new ATOM 189 N LEU A 15 -0.618 0.063 -4.968 1.00 1.00 N ATOM 190 CA LEU A 15 0.155 1.129 -5.583 1.00 1.00 C ATOM 191 C LEU A 15 -0.711 2.389 -5.712 1.00 1.00 C ATOM 192 O LEU A 15 -0.206 3.509 -5.639 1.00 1.00 O ATOM 193 CB LEU A 15 0.675 0.690 -6.963 1.00 1.00 C ATOM 194 CG LEU A 15 2.191 0.503 -7.061 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.603 0.195 -8.494 1.00 1.00 C ATOM 196 CD2 LEU A 15 2.916 1.742 -6.555 1.00 1.00 C ATOM 0 H LEU A 15 -0.762 -0.755 -5.561 1.00 1.00 H new ATOM 0 HA LEU A 15 1.014 1.353 -4.951 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.191 -0.249 -7.234 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.368 1.431 -7.701 1.00 1.00 H new ATOM 0 HG LEU A 15 2.472 -0.343 -6.433 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.684 0.066 -8.542 1.00 1.00 H new ATOM 0 HD12 LEU A 15 2.113 -0.721 -8.825 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.307 1.019 -9.143 1.00 1.00 H new ATOM 0 HD21 LEU A 15 3.993 1.591 -6.632 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.627 2.604 -7.156 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.649 1.920 -5.513 1.00 1.00 H new ATOM 208 N LYS A 16 -2.021 2.193 -5.911 1.00 1.00 N ATOM 209 CA LYS A 16 -2.948 3.316 -6.064 1.00 1.00 C ATOM 210 C LYS A 16 -3.102 4.133 -4.776 1.00 1.00 C ATOM 211 O LYS A 16 -2.925 5.351 -4.803 1.00 1.00 O ATOM 212 CB LYS A 16 -4.320 2.820 -6.540 1.00 1.00 C ATOM 213 CG LYS A 16 -4.928 3.679 -7.646 1.00 1.00 C ATOM 214 CD LYS A 16 -6.352 3.249 -7.970 1.00 1.00 C ATOM 215 CE LYS A 16 -6.705 3.522 -9.427 1.00 1.00 C ATOM 216 NZ LYS A 16 -8.017 4.215 -9.558 1.00 1.00 N ATOM 0 H LYS A 16 -2.458 1.273 -5.969 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.519 3.977 -6.817 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.223 1.795 -6.899 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -5.004 2.797 -5.691 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.924 4.725 -7.339 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.313 3.608 -8.543 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -6.468 2.186 -7.761 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -7.049 3.779 -7.321 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -5.925 4.132 -9.882 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -6.735 2.581 -9.976 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.222 4.383 -10.564 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -8.766 3.622 -9.147 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -7.981 5.125 -9.055 1.00 1.00 H new ATOM 230 N PRO A 17 -3.432 3.502 -3.626 1.00 1.00 N ATOM 231 CA PRO A 17 -3.557 4.238 -2.359 1.00 1.00 C ATOM 232 C PRO A 17 -2.250 4.958 -1.991 1.00 1.00 C ATOM 233 O PRO A 17 -2.255 6.112 -1.532 1.00 1.00 O ATOM 234 CB PRO A 17 -3.902 3.139 -1.327 1.00 1.00 C ATOM 235 CG PRO A 17 -3.565 1.847 -1.999 1.00 1.00 C ATOM 236 CD PRO A 17 -3.765 2.073 -3.469 1.00 1.00 C ATOM 0 HA PRO A 17 -4.311 5.024 -2.407 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.327 3.267 -0.410 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.956 3.176 -1.051 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.537 1.555 -1.787 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.206 1.042 -1.638 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.114 1.437 -4.069 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.789 1.860 -3.776 1.00 1.00 H new ATOM 244 N CYS A 18 -1.122 4.299 -2.247 1.00 1.00 N ATOM 245 CA CYS A 18 0.177 4.890 -1.940 1.00 1.00 C ATOM 246 C CYS A 18 0.500 6.034 -2.906 1.00 1.00 C ATOM 247 O CYS A 18 1.269 6.936 -2.572 1.00 1.00 O ATOM 248 CB CYS A 18 1.279 3.825 -1.971 1.00 1.00 C ATOM 249 SG CYS A 18 2.421 3.887 -0.542 1.00 1.00 S ATOM 0 H CYS A 18 -1.081 3.368 -2.661 1.00 1.00 H new ATOM 0 HA CYS A 18 0.130 5.303 -0.932 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.815 2.839 -2.009 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.856 3.942 -2.888 1.00 1.00 H new ATOM 254 N LYS A 19 -0.088 5.998 -4.106 1.00 1.00 N ATOM 255 CA LYS A 19 0.141 7.052 -5.093 1.00 1.00 C ATOM 256 C LYS A 19 -0.347 8.389 -4.551 1.00 1.00 C ATOM 257 O LYS A 19 0.349 9.401 -4.638 1.00 1.00 O ATOM 258 CB LYS A 19 -0.571 6.734 -6.412 1.00 1.00 C ATOM 259 CG LYS A 19 -0.219 7.696 -7.539 1.00 1.00 C ATOM 260 CD LYS A 19 -1.107 7.486 -8.759 1.00 1.00 C ATOM 261 CE LYS A 19 -0.711 8.405 -9.910 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.876 9.171 -10.443 1.00 1.00 N ATOM 0 H LYS A 19 -0.719 5.258 -4.413 1.00 1.00 H new ATOM 0 HA LYS A 19 1.212 7.110 -5.287 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.316 5.719 -6.718 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.648 6.757 -6.249 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.322 8.722 -7.187 1.00 1.00 H new ATOM 0 HG3 LYS A 19 0.825 7.559 -7.821 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -1.040 6.447 -9.083 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -2.147 7.669 -8.488 1.00 1.00 H new ATOM 0 HE2 LYS A 19 0.055 9.102 -9.570 1.00 1.00 H new ATOM 0 HE3 LYS A 19 -0.270 7.812 -10.711 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.562 9.782 -11.223 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -2.597 8.508 -10.792 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.282 9.757 -9.686 1.00 1.00 H new ATOM 276 N ASP A 20 -1.554 8.382 -3.992 1.00 1.00 N ATOM 277 CA ASP A 20 -2.132 9.587 -3.414 1.00 1.00 C ATOM 278 C ASP A 20 -1.375 9.987 -2.151 1.00 1.00 C ATOM 279 O ASP A 20 -1.389 11.154 -1.757 1.00 1.00 O ATOM 280 CB ASP A 20 -3.616 9.379 -3.099 1.00 1.00 C ATOM 281 CG ASP A 20 -4.399 10.682 -3.099 1.00 1.00 C ATOM 282 OD1 ASP A 20 -5.542 10.688 -2.594 1.00 1.00 O ATOM 283 OD2 ASP A 20 -3.870 11.695 -3.607 1.00 1.00 O ATOM 0 H ASP A 20 -2.148 7.556 -3.928 1.00 1.00 H new ATOM 0 HA ASP A 20 -2.045 10.392 -4.144 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -4.048 8.699 -3.833 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.714 8.900 -2.125 1.00 1.00 H new ATOM 288 N ALA A 21 -0.711 9.015 -1.514 1.00 1.00 N ATOM 289 CA ALA A 21 0.059 9.303 -0.302 1.00 1.00 C ATOM 290 C ALA A 21 1.413 9.965 -0.610 1.00 1.00 C ATOM 291 O ALA A 21 2.117 10.390 0.306 1.00 1.00 O ATOM 292 CB ALA A 21 0.270 8.025 0.496 1.00 1.00 C ATOM 0 H ALA A 21 -0.692 8.040 -1.812 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.519 10.014 0.288 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.844 8.248 1.396 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.697 7.607 0.776 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.815 7.302 -0.112 1.00 1.00 H new ATOM 298 N GLY A 22 1.777 10.057 -1.891 1.00 1.00 N ATOM 299 CA GLY A 22 3.030 10.704 -2.267 1.00 1.00 C ATOM 300 C GLY A 22 4.285 9.926 -1.887 1.00 1.00 C ATOM 301 O GLY A 22 5.377 10.494 -1.858 1.00 1.00 O ATOM 0 H GLY A 22 1.230 9.697 -2.673 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.031 10.866 -3.345 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.071 11.687 -1.797 1.00 1.00 H new ATOM 305 N MET A 23 4.142 8.634 -1.598 1.00 1.00 N ATOM 306 CA MET A 23 5.291 7.803 -1.224 1.00 1.00 C ATOM 307 C MET A 23 5.695 6.877 -2.377 1.00 1.00 C ATOM 308 O MET A 23 5.089 6.913 -3.448 1.00 1.00 O ATOM 309 CB MET A 23 4.967 6.984 0.025 1.00 1.00 C ATOM 310 CG MET A 23 4.754 7.835 1.269 1.00 1.00 C ATOM 311 SD MET A 23 6.168 8.893 1.642 1.00 1.00 S ATOM 312 CE MET A 23 5.345 10.402 2.146 1.00 1.00 C ATOM 0 H MET A 23 3.250 8.140 -1.614 1.00 1.00 H new ATOM 0 HA MET A 23 6.132 8.461 -1.006 1.00 1.00 H new ATOM 0 HB2 MET A 23 4.070 6.393 -0.160 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.779 6.281 0.210 1.00 1.00 H new ATOM 0 HG2 MET A 23 3.868 8.455 1.132 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.559 7.183 2.121 1.00 1.00 H new ATOM 0 HE1 MET A 23 6.090 11.153 2.408 1.00 1.00 H new ATOM 0 HE2 MET A 23 4.730 10.772 1.326 1.00 1.00 H new ATOM 0 HE3 MET A 23 4.713 10.200 3.011 1.00 1.00 H new ATOM 322 N ARG A 24 6.725 6.053 -2.159 1.00 1.00 N ATOM 323 CA ARG A 24 7.196 5.127 -3.194 1.00 1.00 C ATOM 324 C ARG A 24 7.240 3.680 -2.682 1.00 1.00 C ATOM 325 O ARG A 24 7.438 3.437 -1.491 1.00 1.00 O ATOM 326 CB ARG A 24 8.595 5.536 -3.679 1.00 1.00 C ATOM 327 CG ARG A 24 8.667 6.931 -4.289 1.00 1.00 C ATOM 328 CD ARG A 24 10.020 7.181 -4.945 1.00 1.00 C ATOM 329 NE ARG A 24 10.296 8.609 -5.127 1.00 1.00 N ATOM 330 CZ ARG A 24 11.379 9.090 -5.744 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.296 8.266 -6.241 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.544 10.400 -5.866 1.00 1.00 N ATOM 0 H ARG A 24 7.245 6.008 -1.283 1.00 1.00 H new ATOM 0 HA ARG A 24 6.489 5.178 -4.022 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.287 5.484 -2.839 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.936 4.811 -4.418 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.875 7.048 -5.029 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.493 7.678 -3.515 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.805 6.737 -4.333 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.049 6.681 -5.913 1.00 1.00 H new ATOM 0 HE ARG A 24 9.619 9.277 -4.760 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.176 7.257 -6.153 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.119 8.643 -6.710 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.844 11.039 -5.489 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.370 10.768 -6.337 1.00 1.00 H new ATOM 346 N PHE A 25 7.078 2.727 -3.609 1.00 1.00 N ATOM 347 CA PHE A 25 7.111 1.290 -3.294 1.00 1.00 C ATOM 348 C PHE A 25 6.068 0.887 -2.239 1.00 1.00 C ATOM 349 O PHE A 25 5.720 1.673 -1.354 1.00 1.00 O ATOM 350 CB PHE A 25 8.512 0.884 -2.825 1.00 1.00 C ATOM 351 CG PHE A 25 9.610 1.261 -3.787 1.00 1.00 C ATOM 352 CD1 PHE A 25 9.929 0.437 -4.855 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.322 2.439 -3.620 1.00 1.00 C ATOM 354 CE1 PHE A 25 10.937 0.780 -5.737 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.333 2.787 -4.500 1.00 1.00 C ATOM 356 CZ PHE A 25 11.640 1.956 -5.559 1.00 1.00 C ATOM 0 H PHE A 25 6.921 2.928 -4.597 1.00 1.00 H new ATOM 0 HA PHE A 25 6.859 0.760 -4.212 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.711 1.351 -1.860 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.534 -0.194 -2.668 1.00 1.00 H new ATOM 0 HD1 PHE A 25 9.384 -0.484 -5.000 1.00 1.00 H new ATOM 0 HD2 PHE A 25 10.085 3.093 -2.794 1.00 1.00 H new ATOM 0 HE1 PHE A 25 11.175 0.129 -6.565 1.00 1.00 H new ATOM 0 HE2 PHE A 25 11.881 3.707 -4.358 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.428 2.225 -6.247 1.00 1.00 H new ATOM 460 N LYS A 32 -5.366 -5.700 4.296 1.00 1.00 N ATOM 461 CA LYS A 32 -4.535 -4.539 4.656 1.00 1.00 C ATOM 462 C LYS A 32 -3.493 -4.205 3.573 1.00 1.00 C ATOM 463 O LYS A 32 -3.169 -5.043 2.732 1.00 1.00 O ATOM 464 CB LYS A 32 -3.851 -4.776 6.006 1.00 1.00 C ATOM 465 CG LYS A 32 -4.667 -4.280 7.193 1.00 1.00 C ATOM 466 CD LYS A 32 -4.609 -5.250 8.367 1.00 1.00 C ATOM 467 CE LYS A 32 -5.514 -4.807 9.511 1.00 1.00 C ATOM 468 NZ LYS A 32 -6.493 -5.864 9.895 1.00 1.00 N ATOM 0 HA LYS A 32 -5.198 -3.677 4.735 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.660 -5.842 6.126 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.882 -4.277 6.007 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -4.294 -3.306 7.508 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.704 -4.141 6.888 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.906 -6.244 8.032 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.582 -5.327 8.725 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -4.903 -4.548 10.376 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.052 -3.905 9.219 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -7.087 -5.520 10.676 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -7.094 -6.094 9.078 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -5.982 -6.717 10.199 1.00 1.00 H new ATOM 482 N CYS A 33 -2.976 -2.966 3.608 1.00 1.00 N ATOM 483 CA CYS A 33 -1.979 -2.493 2.628 1.00 1.00 C ATOM 484 C CYS A 33 -0.596 -2.297 3.268 1.00 1.00 C ATOM 485 O CYS A 33 -0.471 -2.196 4.490 1.00 1.00 O ATOM 486 CB CYS A 33 -2.392 -1.125 2.079 1.00 1.00 C ATOM 487 SG CYS A 33 -2.711 -1.097 0.274 1.00 1.00 S ATOM 0 H CYS A 33 -3.232 -2.269 4.307 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.930 -3.251 1.847 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.291 -0.795 2.599 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.608 -0.403 2.308 1.00 1.00 H new ATOM 492 N HIS A 34 0.435 -2.249 2.424 1.00 1.00 N ATOM 493 CA HIS A 34 1.802 -1.991 2.875 1.00 1.00 C ATOM 494 C HIS A 34 2.413 -0.820 2.083 1.00 1.00 C ATOM 495 O HIS A 34 2.474 -0.873 0.854 1.00 1.00 O ATOM 496 CB HIS A 34 2.668 -3.246 2.709 1.00 1.00 C ATOM 497 CG HIS A 34 2.310 -4.357 3.648 1.00 1.00 C ATOM 498 ND1 HIS A 34 2.860 -4.489 4.907 1.00 1.00 N ATOM 499 CD2 HIS A 34 1.452 -5.397 3.507 1.00 1.00 C ATOM 500 CE1 HIS A 34 2.359 -5.559 5.498 1.00 1.00 C ATOM 501 NE2 HIS A 34 1.502 -6.127 4.669 1.00 1.00 N ATOM 0 H HIS A 34 0.347 -2.387 1.417 1.00 1.00 H new ATOM 0 HA HIS A 34 1.772 -1.725 3.932 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.577 -3.606 1.684 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.713 -2.977 2.861 1.00 1.00 H new ATOM 0 HD2 HIS A 34 0.842 -5.612 2.642 1.00 1.00 H new ATOM 0 HE1 HIS A 34 2.608 -5.909 6.489 1.00 1.00 H new ATOM 0 HE2 HIS A 34 0.964 -6.972 4.861 1.00 1.00 H new ATOM 509 N CYS A 35 2.869 0.236 2.774 1.00 1.00 N ATOM 510 CA CYS A 35 3.490 1.385 2.092 1.00 1.00 C ATOM 511 C CYS A 35 4.913 1.619 2.621 1.00 1.00 C ATOM 512 O CYS A 35 5.185 1.361 3.794 1.00 1.00 O ATOM 513 CB CYS A 35 2.666 2.667 2.259 1.00 1.00 C ATOM 514 SG CYS A 35 1.419 2.922 0.944 1.00 1.00 S ATOM 0 H CYS A 35 2.822 0.320 3.789 1.00 1.00 H new ATOM 0 HA CYS A 35 3.528 1.143 1.030 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.161 2.640 3.225 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.342 3.522 2.276 1.00 1.00 H new ATOM 519 N THR A 36 5.822 2.109 1.767 1.00 1.00 N ATOM 520 CA THR A 36 7.205 2.360 2.201 1.00 1.00 C ATOM 521 C THR A 36 7.628 3.824 1.983 1.00 1.00 C ATOM 522 O THR A 36 7.888 4.232 0.849 1.00 1.00 O ATOM 523 CB THR A 36 8.196 1.443 1.453 1.00 1.00 C ATOM 524 OG1 THR A 36 7.780 0.077 1.565 1.00 1.00 O ATOM 525 CG2 THR A 36 9.606 1.594 2.006 1.00 1.00 C ATOM 0 H THR A 36 5.632 2.336 0.791 1.00 1.00 H new ATOM 0 HA THR A 36 7.232 2.144 3.269 1.00 1.00 H new ATOM 0 HB THR A 36 8.203 1.738 0.404 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.413 -0.498 1.086 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.283 0.937 1.461 1.00 1.00 H new ATOM 0 HG22 THR A 36 9.933 2.627 1.891 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.613 1.326 3.063 1.00 1.00 H new ATOM 533 N PRO A 37 7.705 4.637 3.066 1.00 1.00 N ATOM 534 CA PRO A 37 8.116 6.046 2.981 1.00 1.00 C ATOM 535 C PRO A 37 9.635 6.223 2.819 1.00 1.00 C ATOM 536 O PRO A 37 10.409 5.356 3.223 1.00 1.00 O ATOM 537 CB PRO A 37 7.648 6.624 4.311 1.00 1.00 C ATOM 538 CG PRO A 37 7.743 5.483 5.261 1.00 1.00 C ATOM 539 CD PRO A 37 7.399 4.251 4.464 1.00 1.00 C ATOM 0 HA PRO A 37 7.691 6.538 2.106 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.276 7.457 4.626 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.628 7.002 4.244 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.746 5.408 5.682 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.055 5.612 6.096 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.991 3.392 4.780 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.351 3.977 4.583 1.00 1.00 H new