USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 32 SER OG : rot 131:sc= 0.324 USER MOD Set 1.2: A 44 THR OG1 : rot -111:sc= -1.13 USER MOD Single : A 1 LYS N :NH3+ 135:sc= 0.0565 (180deg=-0.227) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 1.22 (180deg=1.22) USER MOD Single : A 2 THR OG1 : rot -110:sc= -3.63! USER MOD Single : A 5 ASN : amide:sc= -0.279 X(o=-0.28,f=-0.008) USER MOD Single : A 7 SER OG : rot -150:sc= 0.00403 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0755 (180deg=-0.364) USER MOD Single : A 19 ASN : amide:sc= -11.4! C(o=-11!,f=-2.6!) USER MOD Single : A 21 ASN : amide:sc= -3.47! K(o=-3.5!,f=-0.99) USER MOD Single : A 22 LYS NZ :NH3+ -132:sc= -0.0905 (180deg=-0.505) USER MOD Single : A 23 HIS : no HD1:sc= -0.675 K(o=-0.68,f=-1.8) USER MOD Single : A 26 ASN : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.633 X(o=-0.63,f=-0.53) USER MOD Single : A 29 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.14) USER MOD Single : A 45 ASN : amide:sc= -5.97! C(o=-6!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.203 7.567 6.545 1.00 0.00 N ATOM 2 CA LYS A 1 11.634 6.385 5.855 1.00 0.00 C ATOM 3 C LYS A 1 11.884 6.481 4.359 1.00 0.00 C ATOM 4 O LYS A 1 12.584 7.378 3.890 1.00 0.00 O ATOM 5 CB LYS A 1 10.126 6.279 6.122 1.00 0.00 C ATOM 6 CG LYS A 1 9.342 7.483 5.625 1.00 0.00 C ATOM 7 CD LYS A 1 7.863 7.394 5.967 1.00 0.00 C ATOM 8 CE LYS A 1 7.102 8.588 5.410 1.00 0.00 C ATOM 9 NZ LYS A 1 5.676 8.608 5.836 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 11.516 7.930 7.236 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.078 7.294 7.037 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.416 8.308 5.847 1.00 0.00 H new ATOM 0 HA LYS A 1 12.123 5.492 6.244 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.741 5.380 5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.961 6.163 7.193 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.759 8.390 6.062 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.458 7.567 4.544 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.447 6.472 5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.738 7.351 7.049 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.588 9.508 5.736 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.152 8.570 4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.204 9.441 5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.202 7.744 5.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.624 8.653 6.874 1.00 0.00 H new ATOM 25 N THR A 2 11.297 5.560 3.621 1.00 0.00 N ATOM 26 CA THR A 2 11.384 5.547 2.179 1.00 0.00 C ATOM 27 C THR A 2 10.093 6.095 1.594 1.00 0.00 C ATOM 28 O THR A 2 9.181 6.436 2.354 1.00 0.00 O ATOM 29 CB THR A 2 11.658 4.133 1.692 1.00 0.00 C ATOM 30 OG1 THR A 2 11.045 3.205 2.587 1.00 0.00 O ATOM 31 CG2 THR A 2 13.150 3.863 1.624 1.00 0.00 C ATOM 0 H THR A 2 10.744 4.796 4.010 1.00 0.00 H new ATOM 0 HA THR A 2 12.208 6.180 1.848 1.00 0.00 H new ATOM 0 HB THR A 2 11.244 4.020 0.690 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.738 2.729 3.090 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.320 2.845 1.273 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.616 4.567 0.935 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.587 3.983 2.615 1.00 0.00 H new ATOM 39 N CYS A 3 10.020 6.233 0.276 1.00 0.00 N ATOM 40 CA CYS A 3 8.857 6.868 -0.336 1.00 0.00 C ATOM 41 C CYS A 3 7.594 6.101 0.026 1.00 0.00 C ATOM 42 O CYS A 3 7.391 4.958 -0.383 1.00 0.00 O ATOM 43 CB CYS A 3 9.010 6.981 -1.858 1.00 0.00 C ATOM 44 SG CYS A 3 9.116 5.388 -2.742 1.00 0.00 S ATOM 0 H CYS A 3 10.736 5.921 -0.380 1.00 0.00 H new ATOM 0 HA CYS A 3 8.779 7.882 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.163 7.543 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.907 7.561 -2.076 1.00 0.00 H new ATOM 49 N GLU A 4 6.746 6.738 0.804 1.00 0.00 N ATOM 50 CA GLU A 4 5.581 6.081 1.344 1.00 0.00 C ATOM 51 C GLU A 4 4.325 6.820 0.949 1.00 0.00 C ATOM 52 O GLU A 4 4.294 8.052 0.919 1.00 0.00 O ATOM 53 CB GLU A 4 5.683 6.012 2.866 1.00 0.00 C ATOM 54 CG GLU A 4 4.537 5.265 3.525 1.00 0.00 C ATOM 55 CD GLU A 4 4.593 5.367 5.034 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.210 6.421 5.576 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.039 4.403 5.687 1.00 0.00 O1- ATOM 0 H GLU A 4 6.845 7.716 1.077 1.00 0.00 H new ATOM 0 HA GLU A 4 5.533 5.070 0.939 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.622 5.529 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.720 7.026 3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.589 5.667 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.570 4.216 3.230 1.00 0.00 H new ATOM 64 N ASN A 5 3.295 6.067 0.638 1.00 0.00 N ATOM 65 CA ASN A 5 2.003 6.647 0.366 1.00 0.00 C ATOM 66 C ASN A 5 0.917 5.794 0.962 1.00 0.00 C ATOM 67 O ASN A 5 1.039 4.573 1.066 1.00 0.00 O ATOM 68 CB ASN A 5 1.762 6.822 -1.130 1.00 0.00 C ATOM 69 CG ASN A 5 1.637 5.510 -1.881 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.615 4.986 -2.408 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.431 4.970 -1.933 1.00 0.00 N ATOM 0 H ASN A 5 3.328 5.050 0.567 1.00 0.00 H new ATOM 0 HA ASN A 5 1.985 7.636 0.824 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.852 7.404 -1.278 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.582 7.399 -1.557 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.288 4.087 -2.424 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.356 5.436 -1.482 1.00 0.00 H new ATOM 78 N LEU A 6 -0.135 6.452 1.371 1.00 0.00 N ATOM 79 CA LEU A 6 -1.284 5.773 1.905 1.00 0.00 C ATOM 80 C LEU A 6 -2.236 5.483 0.763 1.00 0.00 C ATOM 81 O LEU A 6 -2.811 6.398 0.186 1.00 0.00 O ATOM 82 CB LEU A 6 -1.953 6.619 2.982 1.00 0.00 C ATOM 83 CG LEU A 6 -2.528 5.831 4.160 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.330 6.745 5.062 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.391 4.704 3.659 1.00 0.00 C ATOM 0 H LEU A 6 -0.219 7.468 1.344 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.984 4.836 2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.225 7.335 3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.757 7.195 2.523 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.703 5.411 4.736 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.733 6.171 5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.685 7.536 5.444 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.150 7.187 4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.795 4.150 4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.211 5.109 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.793 4.035 3.040 1.00 0.00 H new ATOM 97 N SER A 7 -2.384 4.213 0.447 1.00 0.00 N ATOM 98 CA SER A 7 -3.110 3.798 -0.740 1.00 0.00 C ATOM 99 C SER A 7 -4.611 4.019 -0.577 1.00 0.00 C ATOM 100 O SER A 7 -5.109 4.167 0.541 1.00 0.00 O ATOM 101 CB SER A 7 -2.828 2.320 -1.003 1.00 0.00 C ATOM 102 OG SER A 7 -1.472 2.003 -0.726 1.00 0.00 O ATOM 0 H SER A 7 -2.008 3.443 1.000 1.00 0.00 H new ATOM 0 HA SER A 7 -2.774 4.401 -1.584 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.482 1.706 -0.384 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.056 2.082 -2.042 1.00 0.00 H new ATOM 0 HG SER A 7 -1.183 1.267 -1.305 1.00 0.00 H new ATOM 108 N GLY A 8 -5.320 4.059 -1.692 1.00 0.00 N ATOM 109 CA GLY A 8 -6.764 4.097 -1.648 1.00 0.00 C ATOM 110 C GLY A 8 -7.321 5.423 -2.104 1.00 0.00 C ATOM 111 O GLY A 8 -7.481 5.665 -3.299 1.00 0.00 O ATOM 0 H GLY A 8 -4.919 4.066 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.165 3.302 -2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.099 3.897 -0.630 1.00 0.00 H new ATOM 115 N THR A 9 -7.615 6.283 -1.153 1.00 0.00 N ATOM 116 CA THR A 9 -8.185 7.579 -1.462 1.00 0.00 C ATOM 117 C THR A 9 -7.090 8.608 -1.746 1.00 0.00 C ATOM 118 O THR A 9 -7.190 9.380 -2.702 1.00 0.00 O ATOM 119 CB THR A 9 -9.130 8.067 -0.335 1.00 0.00 C ATOM 120 OG1 THR A 9 -9.575 9.406 -0.591 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.457 7.999 1.026 1.00 0.00 C ATOM 0 H THR A 9 -7.469 6.109 -0.159 1.00 0.00 H new ATOM 0 HA THR A 9 -8.783 7.467 -2.366 1.00 0.00 H new ATOM 0 HB THR A 9 -9.992 7.400 -0.323 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.172 9.696 0.130 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.149 8.349 1.792 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.170 6.969 1.239 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.568 8.630 1.024 1.00 0.00 H new ATOM 129 N PHE A 10 -6.044 8.625 -0.927 1.00 0.00 N ATOM 130 CA PHE A 10 -4.938 9.530 -1.150 1.00 0.00 C ATOM 131 C PHE A 10 -3.901 8.848 -2.014 1.00 0.00 C ATOM 132 O PHE A 10 -3.794 7.626 -1.994 1.00 0.00 O ATOM 133 CB PHE A 10 -4.270 9.937 0.163 1.00 0.00 C ATOM 134 CG PHE A 10 -5.180 9.978 1.349 1.00 0.00 C ATOM 135 CD1 PHE A 10 -6.041 11.040 1.550 1.00 0.00 C ATOM 136 CD2 PHE A 10 -5.152 8.952 2.275 1.00 0.00 C ATOM 137 CE1 PHE A 10 -6.864 11.078 2.658 1.00 0.00 C ATOM 138 CE2 PHE A 10 -5.974 8.981 3.383 1.00 0.00 C ATOM 139 CZ PHE A 10 -6.831 10.047 3.575 1.00 0.00 C ATOM 0 H PHE A 10 -5.945 8.024 -0.109 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.332 10.422 -1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.458 9.241 0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.821 10.922 0.035 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.070 11.848 0.834 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.480 8.119 2.130 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.532 11.913 2.807 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.947 8.172 4.098 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.475 10.074 4.442 1.00 0.00 H new ATOM 149 N LYS A 11 -3.166 9.632 -2.787 1.00 0.00 N ATOM 150 CA LYS A 11 -1.875 9.194 -3.305 1.00 0.00 C ATOM 151 C LYS A 11 -1.978 7.945 -4.193 1.00 0.00 C ATOM 152 O LYS A 11 -1.010 7.191 -4.332 1.00 0.00 O ATOM 153 CB LYS A 11 -0.960 8.926 -2.103 1.00 0.00 C ATOM 154 CG LYS A 11 -0.872 10.102 -1.134 1.00 0.00 C ATOM 155 CD LYS A 11 -0.717 9.635 0.309 1.00 0.00 C ATOM 156 CE LYS A 11 -0.546 10.804 1.272 1.00 0.00 C ATOM 157 NZ LYS A 11 0.590 11.692 0.898 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.439 10.573 -3.070 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.469 9.978 -3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.324 8.050 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.040 8.686 -2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.026 10.734 -1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.769 10.715 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.592 9.053 0.598 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.146 8.973 0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.466 11.388 1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.386 10.420 2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.826 12.310 1.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.418 11.112 0.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.321 12.274 0.079 1.00 0.00 H new ATOM 171 N GLY A 12 -3.142 7.736 -4.794 1.00 0.00 N ATOM 172 CA GLY A 12 -3.343 6.586 -5.659 1.00 0.00 C ATOM 173 C GLY A 12 -4.134 5.479 -4.982 1.00 0.00 C ATOM 174 O GLY A 12 -3.859 5.125 -3.835 1.00 0.00 O ATOM 0 H GLY A 12 -3.955 8.344 -4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.866 6.902 -6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.374 6.197 -5.971 1.00 0.00 H new ATOM 178 N PRO A 13 -5.124 4.899 -5.679 1.00 0.00 N ATOM 179 CA PRO A 13 -5.994 3.867 -5.111 1.00 0.00 C ATOM 180 C PRO A 13 -5.351 2.482 -5.076 1.00 0.00 C ATOM 181 O PRO A 13 -4.179 2.313 -5.416 1.00 0.00 O ATOM 182 CB PRO A 13 -7.183 3.868 -6.064 1.00 0.00 C ATOM 183 CG PRO A 13 -6.590 4.237 -7.381 1.00 0.00 C ATOM 184 CD PRO A 13 -5.477 5.206 -7.078 1.00 0.00 C ATOM 0 HA PRO A 13 -6.241 4.079 -4.071 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.664 2.891 -6.103 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.943 4.585 -5.753 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.210 3.356 -7.899 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.337 4.692 -8.032 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.628 5.064 -7.747 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.803 6.240 -7.192 1.00 0.00 H new ATOM 192 N CYS A 14 -6.138 1.499 -4.662 1.00 0.00 N ATOM 193 CA CYS A 14 -5.694 0.117 -4.574 1.00 0.00 C ATOM 194 C CYS A 14 -6.930 -0.773 -4.385 1.00 0.00 C ATOM 195 O CYS A 14 -8.031 -0.374 -4.765 1.00 0.00 O ATOM 196 CB CYS A 14 -4.680 -0.031 -3.424 1.00 0.00 C ATOM 197 SG CYS A 14 -3.860 -1.662 -3.286 1.00 0.00 S ATOM 0 H CYS A 14 -7.107 1.640 -4.377 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.184 -0.192 -5.486 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.911 0.732 -3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.192 0.177 -2.485 1.00 0.00 H new ATOM 202 N ILE A 15 -6.774 -1.954 -3.810 1.00 0.00 N ATOM 203 CA ILE A 15 -7.890 -2.892 -3.679 1.00 0.00 C ATOM 204 C ILE A 15 -8.646 -2.723 -2.349 1.00 0.00 C ATOM 205 O ILE A 15 -8.044 -2.728 -1.279 1.00 0.00 O ATOM 206 CB ILE A 15 -7.395 -4.339 -3.790 1.00 0.00 C ATOM 207 CG1 ILE A 15 -6.391 -4.642 -2.673 1.00 0.00 C ATOM 208 CG2 ILE A 15 -6.776 -4.585 -5.161 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.770 -6.012 -2.795 1.00 0.00 C ATOM 0 H ILE A 15 -5.891 -2.290 -3.426 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.579 -2.668 -4.493 1.00 0.00 H new ATOM 0 HB ILE A 15 -8.245 -5.012 -3.677 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.603 -3.889 -2.686 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.893 -4.561 -1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.429 -5.617 -5.224 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.522 -4.405 -5.935 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.933 -3.910 -5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.068 -6.168 -1.976 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.551 -6.771 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.241 -6.088 -3.745 1.00 0.00 H new ATOM 221 N PRO A 16 -9.982 -2.605 -2.381 1.00 0.00 N ATOM 222 CA PRO A 16 -10.784 -2.335 -1.185 1.00 0.00 C ATOM 223 C PRO A 16 -11.053 -3.592 -0.354 1.00 0.00 C ATOM 224 O PRO A 16 -12.204 -3.928 -0.074 1.00 0.00 O ATOM 225 CB PRO A 16 -12.104 -1.779 -1.749 1.00 0.00 C ATOM 226 CG PRO A 16 -11.974 -1.811 -3.242 1.00 0.00 C ATOM 227 CD PRO A 16 -10.835 -2.736 -3.561 1.00 0.00 C ATOM 0 HA PRO A 16 -10.270 -1.653 -0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.951 -2.381 -1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.279 -0.763 -1.396 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.897 -2.162 -3.703 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.782 -0.812 -3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.174 -3.762 -3.705 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.315 -2.441 -4.472 1.00 0.00 H new ATOM 235 N ASP A 17 -9.992 -4.285 0.044 1.00 0.00 N ATOM 236 CA ASP A 17 -10.142 -5.526 0.807 1.00 0.00 C ATOM 237 C ASP A 17 -9.607 -5.393 2.231 1.00 0.00 C ATOM 238 O ASP A 17 -9.959 -6.181 3.103 1.00 0.00 O ATOM 239 CB ASP A 17 -9.435 -6.687 0.103 1.00 0.00 C ATOM 240 CG ASP A 17 -10.016 -6.982 -1.261 1.00 0.00 C ATOM 241 OD1 ASP A 17 -9.319 -6.753 -2.270 1.00 0.00 O ATOM 242 OD2 ASP A 17 -11.176 -7.438 -1.333 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.027 -4.015 -0.145 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.211 -5.732 0.863 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.376 -6.453 -0.001 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.505 -7.580 0.724 1.00 0.00 H new ATOM 247 N GLY A 18 -8.752 -4.400 2.464 1.00 0.00 N ATOM 248 CA GLY A 18 -8.178 -4.209 3.796 1.00 0.00 C ATOM 249 C GLY A 18 -6.882 -4.971 3.973 1.00 0.00 C ATOM 250 O GLY A 18 -6.155 -4.785 4.945 1.00 0.00 O ATOM 0 H GLY A 18 -8.445 -3.726 1.763 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.999 -3.147 3.964 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.895 -4.535 4.549 1.00 0.00 H new ATOM 254 N ASN A 19 -6.580 -5.777 2.977 1.00 0.00 N ATOM 255 CA ASN A 19 -5.422 -6.670 2.964 1.00 0.00 C ATOM 256 C ASN A 19 -4.163 -5.932 2.540 1.00 0.00 C ATOM 257 O ASN A 19 -3.403 -6.400 1.693 1.00 0.00 O ATOM 258 CB ASN A 19 -5.693 -7.836 2.008 1.00 0.00 C ATOM 259 CG ASN A 19 -5.892 -7.418 0.551 1.00 0.00 C ATOM 260 OD1 ASN A 19 -5.678 -8.210 -0.361 1.00 0.00 O ATOM 261 ND2 ASN A 19 -6.268 -6.163 0.318 1.00 0.00 N ATOM 0 H ASN A 19 -7.143 -5.837 2.128 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.264 -7.049 3.974 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.860 -8.537 2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.581 -8.369 2.346 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.386 -5.836 -0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.438 -5.528 1.098 1.00 0.00 H new ATOM 268 N CYS A 20 -3.954 -4.779 3.148 1.00 0.00 N ATOM 269 CA CYS A 20 -2.891 -3.886 2.765 1.00 0.00 C ATOM 270 C CYS A 20 -1.530 -4.570 2.696 1.00 0.00 C ATOM 271 O CYS A 20 -0.978 -4.702 1.599 1.00 0.00 O ATOM 272 CB CYS A 20 -2.868 -2.663 3.684 1.00 0.00 C ATOM 273 SG CYS A 20 -2.651 -2.980 5.460 1.00 0.00 S ATOM 0 H CYS A 20 -4.523 -4.440 3.924 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.101 -3.553 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.063 -2.005 3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.802 -2.117 3.547 1.00 0.00 H new ATOM 278 N ASN A 21 -1.009 -5.017 3.836 1.00 0.00 N ATOM 279 CA ASN A 21 0.350 -5.564 3.901 1.00 0.00 C ATOM 280 C ASN A 21 0.555 -6.661 2.876 1.00 0.00 C ATOM 281 O ASN A 21 1.398 -6.541 1.989 1.00 0.00 O ATOM 282 CB ASN A 21 0.663 -6.107 5.299 1.00 0.00 C ATOM 283 CG ASN A 21 0.775 -5.036 6.358 1.00 0.00 C ATOM 284 OD1 ASN A 21 0.395 -5.249 7.509 1.00 0.00 O ATOM 285 ND2 ASN A 21 1.315 -3.893 5.996 1.00 0.00 N ATOM 0 H ASN A 21 -1.504 -5.013 4.728 1.00 0.00 H new ATOM 0 HA ASN A 21 1.033 -4.744 3.678 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.117 -6.811 5.588 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.598 -6.666 5.261 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.431 -3.145 6.679 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.618 -3.755 5.032 1.00 0.00 H new ATOM 292 N LYS A 22 -0.235 -7.706 2.974 1.00 0.00 N ATOM 293 CA LYS A 22 -0.032 -8.876 2.141 1.00 0.00 C ATOM 294 C LYS A 22 -0.081 -8.559 0.649 1.00 0.00 C ATOM 295 O LYS A 22 0.671 -9.148 -0.124 1.00 0.00 O ATOM 296 CB LYS A 22 -1.026 -9.990 2.497 1.00 0.00 C ATOM 297 CG LYS A 22 -2.383 -9.508 3.003 1.00 0.00 C ATOM 298 CD LYS A 22 -3.280 -10.692 3.332 1.00 0.00 C ATOM 299 CE LYS A 22 -4.498 -10.282 4.146 1.00 0.00 C ATOM 300 NZ LYS A 22 -4.121 -9.666 5.446 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.022 -7.773 3.619 1.00 0.00 H new ATOM 0 HA LYS A 22 0.977 -9.231 2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.184 -10.611 1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.577 -10.627 3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.248 -8.889 3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.858 -8.883 2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.607 -11.166 2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.708 -11.436 3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.097 -9.576 3.571 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.123 -11.156 4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.678 -10.099 6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.109 -9.823 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.312 -8.644 5.414 1.00 0.00 H new ATOM 314 N HIS A 23 -0.924 -7.619 0.236 1.00 0.00 N ATOM 315 CA HIS A 23 -1.013 -7.282 -1.181 1.00 0.00 C ATOM 316 C HIS A 23 0.297 -6.669 -1.673 1.00 0.00 C ATOM 317 O HIS A 23 0.938 -7.201 -2.575 1.00 0.00 O ATOM 318 CB HIS A 23 -2.174 -6.326 -1.466 1.00 0.00 C ATOM 319 CG HIS A 23 -2.444 -6.150 -2.932 1.00 0.00 C ATOM 320 ND1 HIS A 23 -2.392 -4.930 -3.576 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.790 -7.053 -3.881 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.697 -5.093 -4.850 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.940 -6.370 -5.060 1.00 0.00 N ATOM 0 H HIS A 23 -1.544 -7.086 0.847 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.200 -8.210 -1.721 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.074 -6.701 -0.979 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.954 -5.354 -1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.923 -8.115 -3.735 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.740 -4.311 -5.594 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.198 -6.784 -5.956 1.00 0.00 H new ATOM 332 N CYS A 24 0.708 -5.578 -1.052 1.00 0.00 N ATOM 333 CA CYS A 24 1.903 -4.856 -1.487 1.00 0.00 C ATOM 334 C CYS A 24 3.149 -5.719 -1.314 1.00 0.00 C ATOM 335 O CYS A 24 4.081 -5.630 -2.098 1.00 0.00 O ATOM 336 CB CYS A 24 2.096 -3.579 -0.668 1.00 0.00 C ATOM 337 SG CYS A 24 2.295 -2.028 -1.618 1.00 0.00 S ATOM 0 H CYS A 24 0.237 -5.168 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 24 1.763 -4.607 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.239 -3.466 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.974 -3.708 -0.036 1.00 0.00 H new ATOM 342 N ARG A 25 3.155 -6.551 -0.281 1.00 0.00 N ATOM 343 CA ARG A 25 4.358 -7.285 0.104 1.00 0.00 C ATOM 344 C ARG A 25 4.513 -8.598 -0.645 1.00 0.00 C ATOM 345 O ARG A 25 5.624 -8.985 -0.995 1.00 0.00 O ATOM 346 CB ARG A 25 4.344 -7.530 1.610 1.00 0.00 C ATOM 347 CG ARG A 25 4.274 -6.246 2.398 1.00 0.00 C ATOM 348 CD ARG A 25 5.546 -5.441 2.228 1.00 0.00 C ATOM 349 NE ARG A 25 6.605 -5.920 3.110 1.00 0.00 N ATOM 350 CZ ARG A 25 6.629 -5.726 4.431 1.00 0.00 C ATOM 351 NH1 ARG A 25 5.656 -5.048 5.032 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 7.621 -6.216 5.157 1.00 0.00 N ATOM 0 H ARG A 25 2.342 -6.736 0.306 1.00 0.00 H new ATOM 0 HA ARG A 25 5.217 -6.671 -0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.490 -8.158 1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.241 -8.080 1.895 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.419 -5.657 2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.118 -6.470 3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.880 -5.500 1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.344 -4.391 2.438 1.00 0.00 H new ATOM 0 HE ARG A 25 7.378 -6.437 2.690 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.883 -4.671 4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.683 -4.905 6.042 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.370 -6.743 4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.637 -6.066 6.166 1.00 0.00 H new ATOM 366 N ASN A 26 3.416 -9.289 -0.888 1.00 0.00 N ATOM 367 CA ASN A 26 3.495 -10.576 -1.575 1.00 0.00 C ATOM 368 C ASN A 26 3.465 -10.409 -3.085 1.00 0.00 C ATOM 369 O ASN A 26 4.066 -11.192 -3.817 1.00 0.00 O ATOM 370 CB ASN A 26 2.371 -11.511 -1.137 1.00 0.00 C ATOM 371 CG ASN A 26 2.601 -12.081 0.245 1.00 0.00 C ATOM 372 OD1 ASN A 26 3.223 -13.132 0.412 1.00 0.00 O ATOM 373 ND2 ASN A 26 2.096 -11.388 1.241 1.00 0.00 N ATOM 0 H ASN A 26 2.475 -8.994 -0.629 1.00 0.00 H new ATOM 0 HA ASN A 26 4.450 -11.022 -1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.425 -10.969 -1.151 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.281 -12.327 -1.854 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.212 -11.715 2.200 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.588 -10.523 1.055 1.00 0.00 H new ATOM 380 N ASN A 27 2.755 -9.392 -3.547 1.00 0.00 N ATOM 381 CA ASN A 27 2.608 -9.163 -4.979 1.00 0.00 C ATOM 382 C ASN A 27 3.746 -8.317 -5.534 1.00 0.00 C ATOM 383 O ASN A 27 4.357 -8.676 -6.539 1.00 0.00 O ATOM 384 CB ASN A 27 1.263 -8.500 -5.288 1.00 0.00 C ATOM 385 CG ASN A 27 0.082 -9.377 -4.917 1.00 0.00 C ATOM 386 OD1 ASN A 27 -0.408 -10.161 -5.730 1.00 0.00 O ATOM 387 ND2 ASN A 27 -0.391 -9.242 -3.687 1.00 0.00 N ATOM 0 H ASN A 27 2.273 -8.714 -2.956 1.00 0.00 H new ATOM 0 HA ASN A 27 2.644 -10.137 -5.467 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.194 -7.556 -4.747 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.215 -8.262 -6.351 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.190 -9.799 -3.384 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.044 -8.581 -3.043 1.00 0.00 H new ATOM 394 N GLU A 28 4.033 -7.193 -4.888 1.00 0.00 N ATOM 395 CA GLU A 28 5.054 -6.287 -5.394 1.00 0.00 C ATOM 396 C GLU A 28 6.305 -6.312 -4.514 1.00 0.00 C ATOM 397 O GLU A 28 7.394 -5.932 -4.944 1.00 0.00 O ATOM 398 CB GLU A 28 4.495 -4.863 -5.483 1.00 0.00 C ATOM 399 CG GLU A 28 5.312 -3.946 -6.373 1.00 0.00 C ATOM 400 CD GLU A 28 5.469 -4.500 -7.774 1.00 0.00 C ATOM 401 OE1 GLU A 28 6.600 -4.871 -8.151 1.00 0.00 O ATOM 402 OE2 GLU A 28 4.454 -4.596 -8.499 1.00 0.00 O1- ATOM 0 H GLU A 28 3.580 -6.891 -4.025 1.00 0.00 H new ATOM 0 HA GLU A 28 5.340 -6.622 -6.391 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.473 -4.905 -5.859 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.448 -4.436 -4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.833 -2.968 -6.422 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.297 -3.796 -5.931 1.00 0.00 H new ATOM 409 N HIS A 29 6.121 -6.778 -3.277 1.00 0.00 N ATOM 410 CA HIS A 29 7.201 -6.947 -2.314 1.00 0.00 C ATOM 411 C HIS A 29 7.819 -5.602 -1.943 1.00 0.00 C ATOM 412 O HIS A 29 9.026 -5.405 -2.057 1.00 0.00 O ATOM 413 CB HIS A 29 8.262 -7.918 -2.852 1.00 0.00 C ATOM 414 CG HIS A 29 9.300 -8.297 -1.842 1.00 0.00 C ATOM 415 ND1 HIS A 29 9.028 -9.085 -0.750 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.609 -7.967 -1.747 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.119 -9.219 -0.023 1.00 0.00 C ATOM 418 NE2 HIS A 29 11.097 -8.550 -0.604 1.00 0.00 N ATOM 0 H HIS A 29 5.207 -7.050 -2.916 1.00 0.00 H new ATOM 0 HA HIS A 29 6.782 -7.379 -1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.767 -8.822 -3.208 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.754 -7.464 -3.712 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.167 -7.357 -2.442 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.199 -9.782 0.895 1.00 0.00 H new ATOM 0 HE2 HIS A 29 12.055 -8.478 -0.261 1.00 0.00 H new ATOM 427 N LEU A 30 6.989 -4.669 -1.495 1.00 0.00 N ATOM 428 CA LEU A 30 7.497 -3.365 -1.095 1.00 0.00 C ATOM 429 C LEU A 30 7.951 -3.379 0.364 1.00 0.00 C ATOM 430 O LEU A 30 8.138 -4.443 0.947 1.00 0.00 O ATOM 431 CB LEU A 30 6.467 -2.254 -1.324 1.00 0.00 C ATOM 432 CG LEU A 30 5.855 -2.185 -2.731 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.176 -0.840 -2.958 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.906 -2.428 -3.800 1.00 0.00 C ATOM 0 H LEU A 30 5.980 -4.787 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 30 8.359 -3.151 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.659 -2.380 -0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.940 -1.296 -1.108 1.00 0.00 H new ATOM 0 HG LEU A 30 5.105 -2.973 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.749 -0.812 -3.961 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.383 -0.704 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.909 -0.040 -2.854 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.443 -2.373 -4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.686 -1.670 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.345 -3.416 -3.660 1.00 0.00 H new ATOM 446 N LEU A 31 8.131 -2.204 0.950 1.00 0.00 N ATOM 447 CA LEU A 31 8.758 -2.099 2.270 1.00 0.00 C ATOM 448 C LEU A 31 7.765 -2.188 3.416 1.00 0.00 C ATOM 449 O LEU A 31 7.959 -2.963 4.352 1.00 0.00 O ATOM 450 CB LEU A 31 9.541 -0.800 2.350 1.00 0.00 C ATOM 451 CG LEU A 31 10.482 -0.597 1.179 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.372 0.595 1.420 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.304 -1.848 0.924 1.00 0.00 C ATOM 0 H LEU A 31 7.855 -1.312 0.539 1.00 0.00 H new ATOM 0 HA LEU A 31 9.425 -2.954 2.381 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.842 0.036 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.116 -0.786 3.276 1.00 0.00 H new ATOM 0 HG LEU A 31 9.886 -0.402 0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.042 0.727 0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.759 1.488 1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.960 0.433 2.323 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.972 -1.679 0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.893 -2.083 1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.638 -2.681 0.699 1.00 0.00 H new ATOM 465 N SER A 32 6.694 -1.410 3.351 1.00 0.00 N ATOM 466 CA SER A 32 5.711 -1.434 4.434 1.00 0.00 C ATOM 467 C SER A 32 4.464 -2.098 3.932 1.00 0.00 C ATOM 468 O SER A 32 3.715 -2.751 4.656 1.00 0.00 O ATOM 469 CB SER A 32 5.381 -0.020 4.880 1.00 0.00 C ATOM 470 OG SER A 32 6.341 0.477 5.797 1.00 0.00 O ATOM 0 H SER A 32 6.483 -0.770 2.585 1.00 0.00 H new ATOM 0 HA SER A 32 6.120 -1.982 5.283 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.335 0.635 4.010 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.394 -0.005 5.342 1.00 0.00 H new ATOM 0 HG SER A 32 6.631 1.370 5.515 1.00 0.00 H new ATOM 476 N GLY A 33 4.303 -1.930 2.657 1.00 0.00 N ATOM 477 CA GLY A 33 3.413 -2.724 1.881 1.00 0.00 C ATOM 478 C GLY A 33 1.973 -2.684 2.299 1.00 0.00 C ATOM 479 O GLY A 33 1.314 -3.690 2.211 1.00 0.00 O ATOM 0 H GLY A 33 4.799 -1.220 2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.480 -2.402 0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.754 -3.759 1.916 1.00 0.00 H new ATOM 483 N ARG A 34 1.454 -1.554 2.715 1.00 0.00 N ATOM 484 CA ARG A 34 0.060 -1.520 3.103 1.00 0.00 C ATOM 485 C ARG A 34 -0.856 -1.075 1.931 1.00 0.00 C ATOM 486 O ARG A 34 -1.332 0.047 1.920 1.00 0.00 O ATOM 487 CB ARG A 34 -0.124 -0.590 4.303 1.00 0.00 C ATOM 488 CG ARG A 34 0.911 -0.730 5.412 1.00 0.00 C ATOM 489 CD ARG A 34 0.713 0.358 6.468 1.00 0.00 C ATOM 490 NE ARG A 34 -0.159 -0.072 7.555 1.00 0.00 N ATOM 491 CZ ARG A 34 -0.170 0.475 8.769 1.00 0.00 C ATOM 492 NH1 ARG A 34 0.684 1.446 9.074 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -1.031 0.041 9.679 1.00 0.00 N ATOM 0 H ARG A 34 1.955 -0.669 2.793 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.234 -2.532 3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.111 0.440 3.947 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.112 -0.767 4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.827 -1.714 5.874 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.914 -0.660 4.992 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.682 0.645 6.876 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.290 1.245 5.996 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.803 -0.842 7.373 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.352 1.775 8.377 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.672 1.862 10.005 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.682 -0.710 9.448 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.042 0.458 10.610 1.00 0.00 H new ATOM 507 N CYS A 35 -1.109 -1.950 0.945 1.00 0.00 N ATOM 508 CA CYS A 35 -1.967 -1.586 -0.210 1.00 0.00 C ATOM 509 C CYS A 35 -3.440 -2.044 -0.093 1.00 0.00 C ATOM 510 O CYS A 35 -3.725 -3.234 0.035 1.00 0.00 O ATOM 511 CB CYS A 35 -1.365 -2.106 -1.520 1.00 0.00 C ATOM 512 SG CYS A 35 -1.898 -1.193 -3.015 1.00 0.00 S ATOM 0 H CYS A 35 -0.742 -2.901 0.917 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.990 -0.496 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.278 -2.060 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.632 -3.156 -1.636 1.00 0.00 H new ATOM 517 N ARG A 36 -4.363 -1.068 -0.159 1.00 0.00 N ATOM 518 CA ARG A 36 -5.825 -1.290 -0.275 1.00 0.00 C ATOM 519 C ARG A 36 -6.523 0.002 -0.658 1.00 0.00 C ATOM 520 O ARG A 36 -5.893 1.035 -0.867 1.00 0.00 O ATOM 521 CB ARG A 36 -6.522 -1.733 1.014 1.00 0.00 C ATOM 522 CG ARG A 36 -5.615 -2.102 2.120 1.00 0.00 C ATOM 523 CD ARG A 36 -6.017 -1.331 3.323 1.00 0.00 C ATOM 524 NE ARG A 36 -6.188 0.100 3.000 1.00 0.00 N ATOM 525 CZ ARG A 36 -5.262 0.893 2.419 1.00 0.00 C ATOM 526 NH1 ARG A 36 -4.041 0.452 2.158 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -5.569 2.138 2.114 1.00 0.00 N ATOM 0 H ARG A 36 -4.113 -0.079 -0.133 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.903 -2.083 -1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.174 -0.927 1.352 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.161 -2.587 0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.672 -3.172 2.318 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.581 -1.881 1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.949 -1.732 3.722 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.262 -1.444 4.101 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.084 0.527 3.236 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.783 -0.506 2.396 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.359 1.070 1.718 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.502 2.498 2.317 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.874 2.742 1.675 1.00 0.00 H new ATOM 541 N ASP A 37 -7.838 -0.092 -0.711 1.00 0.00 N ATOM 542 CA ASP A 37 -8.722 1.036 -0.920 1.00 0.00 C ATOM 543 C ASP A 37 -9.806 0.950 0.147 1.00 0.00 C ATOM 544 O ASP A 37 -9.970 -0.112 0.755 1.00 0.00 O ATOM 545 CB ASP A 37 -9.328 0.994 -2.333 1.00 0.00 C ATOM 546 CG ASP A 37 -10.239 2.167 -2.643 1.00 0.00 C ATOM 547 OD1 ASP A 37 -11.437 2.112 -2.293 1.00 0.00 O ATOM 548 OD2 ASP A 37 -9.763 3.140 -3.265 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.332 -0.978 -0.607 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.181 1.979 -0.839 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.520 0.970 -3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.891 0.068 -2.450 1.00 0.00 H new ATOM 553 N ASP A 38 -10.485 2.061 0.401 1.00 0.00 N ATOM 554 CA ASP A 38 -11.554 2.160 1.417 1.00 0.00 C ATOM 555 C ASP A 38 -10.952 2.244 2.812 1.00 0.00 C ATOM 556 O ASP A 38 -11.240 3.159 3.585 1.00 0.00 O ATOM 557 CB ASP A 38 -12.528 0.971 1.338 1.00 0.00 C ATOM 558 CG ASP A 38 -13.679 1.087 2.322 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.494 0.765 3.512 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.787 1.484 1.904 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.315 2.937 -0.093 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.118 3.070 1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.927 0.900 0.326 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.983 0.047 1.531 1.00 0.00 H new ATOM 565 N PHE A 39 -10.102 1.282 3.105 1.00 0.00 N ATOM 566 CA PHE A 39 -9.367 1.220 4.350 1.00 0.00 C ATOM 567 C PHE A 39 -8.144 2.108 4.224 1.00 0.00 C ATOM 568 O PHE A 39 -7.856 2.577 3.127 1.00 0.00 O ATOM 569 CB PHE A 39 -8.964 -0.222 4.614 1.00 0.00 C ATOM 570 CG PHE A 39 -10.130 -1.169 4.588 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.931 -1.323 5.706 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.436 -1.891 3.444 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.015 -2.177 5.686 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.519 -2.749 3.420 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.311 -2.891 4.542 1.00 0.00 C ATOM 0 H PHE A 39 -9.899 0.508 2.473 1.00 0.00 H new ATOM 0 HA PHE A 39 -9.977 1.567 5.184 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.234 -0.532 3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.473 -0.285 5.585 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -10.705 -0.768 6.605 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.821 -1.782 2.563 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.632 -2.287 6.566 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.746 -3.308 2.524 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.160 -3.559 4.525 1.00 0.00 H new ATOM 585 N ARG A 40 -7.435 2.383 5.310 1.00 0.00 N ATOM 586 CA ARG A 40 -6.232 3.202 5.187 1.00 0.00 C ATOM 587 C ARG A 40 -5.020 2.451 5.729 1.00 0.00 C ATOM 588 O ARG A 40 -4.916 2.166 6.919 1.00 0.00 O ATOM 589 CB ARG A 40 -6.386 4.532 5.943 1.00 0.00 C ATOM 590 CG ARG A 40 -7.409 5.496 5.349 1.00 0.00 C ATOM 591 CD ARG A 40 -8.836 5.106 5.700 1.00 0.00 C ATOM 592 NE ARG A 40 -9.806 6.083 5.208 1.00 0.00 N ATOM 593 CZ ARG A 40 -11.102 6.064 5.511 1.00 0.00 C ATOM 594 NH1 ARG A 40 -11.596 5.112 6.293 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -11.905 7.002 5.028 1.00 0.00 N ATOM 0 H ARG A 40 -7.658 2.066 6.254 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.085 3.416 4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.668 4.316 6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.416 5.029 5.975 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.210 6.504 5.712 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.297 5.520 4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.060 4.127 5.275 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.931 5.013 6.782 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.469 6.825 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.981 4.388 6.666 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.590 5.104 6.521 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.529 7.735 4.426 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.899 6.991 5.258 1.00 0.00 H new ATOM 609 N CYS A 41 -4.117 2.136 4.816 1.00 0.00 N ATOM 610 CA CYS A 41 -2.846 1.505 5.115 1.00 0.00 C ATOM 611 C CYS A 41 -1.712 2.139 4.232 1.00 0.00 C ATOM 612 O CYS A 41 -1.908 2.293 3.023 1.00 0.00 O ATOM 613 CB CYS A 41 -3.059 0.005 4.881 1.00 0.00 C ATOM 614 SG CYS A 41 -2.532 -1.103 6.244 1.00 0.00 S ATOM 0 H CYS A 41 -4.253 2.317 3.821 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.518 1.661 6.143 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.118 -0.166 4.689 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.521 -0.282 3.977 1.00 0.00 H new ATOM 619 N TRP A 42 -0.563 2.530 4.812 1.00 0.00 N ATOM 620 CA TRP A 42 0.584 3.116 4.039 1.00 0.00 C ATOM 621 C TRP A 42 1.546 2.074 3.398 1.00 0.00 C ATOM 622 O TRP A 42 2.202 1.317 4.101 1.00 0.00 O ATOM 623 CB TRP A 42 1.440 3.985 4.971 1.00 0.00 C ATOM 624 CG TRP A 42 0.724 5.147 5.577 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.056 5.136 6.695 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.739 6.498 5.109 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.544 6.394 6.939 1.00 0.00 N ATOM 628 CE2 TRP A 42 -0.070 7.247 5.977 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.351 7.145 4.035 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.286 8.606 5.802 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.138 8.495 3.861 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.325 9.215 4.739 1.00 0.00 C ATOM 0 H TRP A 42 -0.389 2.457 5.814 1.00 0.00 H new ATOM 0 HA TRP A 42 0.115 3.678 3.231 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.830 3.358 5.773 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.298 4.357 4.411 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.260 4.265 7.300 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.159 6.653 7.710 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.982 6.596 3.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.914 9.164 6.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.607 9.005 3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.175 10.272 4.576 1.00 0.00 H new ATOM 643 N CYS A 43 1.701 2.062 2.073 1.00 0.00 N ATOM 644 CA CYS A 43 2.733 1.201 1.469 1.00 0.00 C ATOM 645 C CYS A 43 3.981 2.020 1.134 1.00 0.00 C ATOM 646 O CYS A 43 3.922 3.000 0.390 1.00 0.00 O ATOM 647 CB CYS A 43 2.234 0.447 0.219 1.00 0.00 C ATOM 648 SG CYS A 43 3.399 -0.811 -0.403 1.00 0.00 S ATOM 0 H CYS A 43 1.151 2.614 1.414 1.00 0.00 H new ATOM 0 HA CYS A 43 2.983 0.444 2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.285 -0.036 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.037 1.169 -0.574 1.00 0.00 H new ATOM 653 N THR A 44 5.102 1.615 1.715 1.00 0.00 N ATOM 654 CA THR A 44 6.378 2.290 1.517 1.00 0.00 C ATOM 655 C THR A 44 7.238 1.527 0.516 1.00 0.00 C ATOM 656 O THR A 44 7.201 0.291 0.493 1.00 0.00 O ATOM 657 CB THR A 44 7.137 2.396 2.854 1.00 0.00 C ATOM 658 OG1 THR A 44 6.216 2.646 3.918 1.00 0.00 O ATOM 659 CG2 THR A 44 8.173 3.493 2.807 1.00 0.00 C ATOM 0 H THR A 44 5.153 0.809 2.337 1.00 0.00 H new ATOM 0 HA THR A 44 6.176 3.289 1.130 1.00 0.00 H new ATOM 0 HB THR A 44 7.649 1.450 3.029 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.346 3.557 4.256 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.692 3.544 3.764 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.891 3.281 2.015 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.684 4.447 2.608 1.00 0.00 H new ATOM 667 N ASN A 45 8.000 2.262 -0.301 1.00 0.00 N ATOM 668 CA ASN A 45 8.866 1.670 -1.315 1.00 0.00 C ATOM 669 C ASN A 45 10.139 2.507 -1.456 1.00 0.00 C ATOM 670 O ASN A 45 10.294 3.526 -0.782 1.00 0.00 O ATOM 671 CB ASN A 45 8.130 1.620 -2.656 1.00 0.00 C ATOM 672 CG ASN A 45 8.768 0.667 -3.652 1.00 0.00 C ATOM 673 OD1 ASN A 45 8.806 0.942 -4.850 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.242 -0.474 -3.174 1.00 0.00 N ATOM 0 H ASN A 45 8.031 3.281 -0.275 1.00 0.00 H new ATOM 0 HA ASN A 45 9.133 0.657 -1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.096 1.319 -2.485 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.103 2.621 -3.086 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.656 -1.159 -3.806 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.193 -0.667 -2.174 1.00 0.00 H new ATOM 681 N ARG A 46 11.047 2.078 -2.325 1.00 0.00 N ATOM 682 CA ARG A 46 12.266 2.832 -2.590 1.00 0.00 C ATOM 683 C ARG A 46 12.087 3.709 -3.820 1.00 0.00 C ATOM 684 O ARG A 46 11.697 3.225 -4.883 1.00 0.00 O ATOM 685 CB ARG A 46 13.453 1.898 -2.807 1.00 0.00 C ATOM 686 CG ARG A 46 13.786 1.035 -1.607 1.00 0.00 C ATOM 687 CD ARG A 46 13.791 -0.436 -1.973 1.00 0.00 C ATOM 688 NE ARG A 46 14.205 -1.277 -0.857 1.00 0.00 N ATOM 689 CZ ARG A 46 14.340 -2.597 -0.931 1.00 0.00 C ATOM 690 NH1 ARG A 46 14.078 -3.233 -2.065 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.733 -3.283 0.134 1.00 0.00 N ATOM 0 H ARG A 46 10.962 1.212 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 46 12.465 3.458 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.242 1.252 -3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 46 14.328 2.494 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.762 1.317 -1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.059 1.213 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.794 -0.732 -2.299 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.462 -0.597 -2.816 1.00 0.00 H new ATOM 0 HE ARG A 46 14.403 -0.825 0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.772 -2.709 -2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.183 -4.246 -2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.931 -2.797 1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.837 -4.296 0.078 1.00 0.00 H new ATOM 705 N CYS A 47 12.364 4.990 -3.666 1.00 0.00 N ATOM 706 CA CYS A 47 12.268 5.935 -4.764 1.00 0.00 C ATOM 707 C CYS A 47 13.523 6.798 -4.814 1.00 0.00 C ATOM 708 O CYS A 47 14.465 6.439 -5.556 1.00 0.00 O ATOM 709 CB CYS A 47 11.026 6.810 -4.604 1.00 0.00 C ATOM 710 SG CYS A 47 9.451 5.902 -4.676 1.00 0.00 S ATOM 711 OXT CYS A 47 13.579 7.811 -4.086 1.00 0.00 O ATOM 0 H CYS A 47 12.660 5.404 -2.782 1.00 0.00 H new ATOM 0 HA CYS A 47 12.181 5.383 -5.700 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.086 7.334 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.029 7.570 -5.385 1.00 0.00 H new