USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 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 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.006 K(o=-0.006,f=0.67) USER MOD Set 2.1: A 24 SER OG : rot 180:sc= 0.00903 USER MOD Set 2.2: A 28 MET CE :methyl -158:sc= -0.0588 (180deg=-0.504) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.544 X(o=-1,f=-1!) USER MOD Set 3.2: A 23 TYR OH : rot 180:sc= -0.457 USER MOD Single : A 1 PHE N :NH3+ -122:sc= 0.91 (180deg=-0.038) USER MOD Single : A 2 GLN : amide:sc= 1.31 K(o=1.3,f=-2.7!) USER MOD Single : A 4 ASN : amide:sc= 1.18 K(o=1.2,f=-0.2) USER MOD Single : A 13 HIS : no HD1:sc= -0.058 X(o=-0.058,f=-0.047) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 76:sc= 1.04 USER MOD Single : A 25 ASN : amide:sc= 1.54 K(o=1.5,f=-6.6!) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0254) USER MOD Single : A 37 ASN : amide:sc= -0.152 K(o=-0.15,f=-1.1) USER MOD Single : A 42 GLN : amide:sc= -0.574 K(o=-0.57,f=-3.8!) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 HIS : no HE2:sc= 0.874 K(o=0.87,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.042 5.331 5.393 1.00 0.00 N ATOM 2 CA PHE A 1 -13.893 4.928 4.565 1.00 0.00 C ATOM 3 C PHE A 1 -13.765 5.828 3.365 1.00 0.00 C ATOM 4 O PHE A 1 -14.256 5.544 2.281 1.00 0.00 O ATOM 5 CB PHE A 1 -13.953 3.455 4.191 1.00 0.00 C ATOM 6 CG PHE A 1 -15.322 2.885 3.850 1.00 0.00 C ATOM 7 CD1 PHE A 1 -16.169 2.394 4.866 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.747 2.830 2.509 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.440 1.885 4.542 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.016 2.320 2.185 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.865 1.852 3.202 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.716 5.551 6.356 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.490 6.173 4.978 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.732 4.554 5.430 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.986 5.048 5.158 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.297 3.296 3.335 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.542 2.878 5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.841 2.409 5.895 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.094 3.182 1.724 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -18.090 1.519 5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.338 2.288 1.155 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.843 1.467 2.955 1.00 0.00 H new ATOM 23 N GLN A 2 -13.045 6.919 3.597 1.00 0.00 N ATOM 24 CA GLN A 2 -12.148 7.531 2.647 1.00 0.00 C ATOM 25 C GLN A 2 -11.356 8.565 3.451 1.00 0.00 C ATOM 26 O GLN A 2 -11.757 8.924 4.563 1.00 0.00 O ATOM 27 CB GLN A 2 -12.929 8.161 1.480 1.00 0.00 C ATOM 28 CG GLN A 2 -12.486 7.614 0.114 1.00 0.00 C ATOM 29 CD GLN A 2 -10.981 7.738 -0.125 1.00 0.00 C ATOM 30 OE1 GLN A 2 -10.394 8.790 0.097 1.00 0.00 O ATOM 31 NE2 GLN A 2 -10.310 6.661 -0.496 1.00 0.00 N ATOM 0 H GLN A 2 -13.077 7.414 4.488 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.478 6.808 2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.994 7.972 1.616 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.792 9.242 1.497 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.774 6.565 0.039 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -13.018 8.148 -0.674 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.806 5.789 -0.679 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -9.296 6.702 -0.599 1.00 0.00 H new ATOM 40 N GLY A 3 -10.229 9.014 2.905 1.00 0.00 N ATOM 41 CA GLY A 3 -9.406 10.103 3.428 1.00 0.00 C ATOM 42 C GLY A 3 -8.620 9.684 4.669 1.00 0.00 C ATOM 43 O GLY A 3 -7.397 9.583 4.633 1.00 0.00 O ATOM 0 H GLY A 3 -9.847 8.612 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.713 10.436 2.656 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.043 10.953 3.673 1.00 0.00 H new ATOM 47 N ASN A 4 -9.335 9.370 5.753 1.00 0.00 N ATOM 48 CA ASN A 4 -8.779 9.093 7.068 1.00 0.00 C ATOM 49 C ASN A 4 -7.869 7.869 7.142 1.00 0.00 C ATOM 50 O ASN A 4 -6.839 7.993 7.804 1.00 0.00 O ATOM 51 CB ASN A 4 -9.853 9.004 8.167 1.00 0.00 C ATOM 52 CG ASN A 4 -9.381 9.756 9.414 1.00 0.00 C ATOM 53 OD1 ASN A 4 -10.132 10.541 9.977 1.00 0.00 O ATOM 54 ND2 ASN A 4 -8.133 9.537 9.822 1.00 0.00 N ATOM 0 H ASN A 4 -10.352 9.301 5.732 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.149 9.963 7.252 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -10.790 9.429 7.808 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.050 7.960 8.413 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.768 10.033 10.635 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.542 8.873 9.322 1.00 0.00 H new ATOM 61 N PRO A 5 -8.181 6.706 6.532 1.00 0.00 N ATOM 62 CA PRO A 5 -7.203 5.624 6.407 1.00 0.00 C ATOM 63 C PRO A 5 -5.849 6.088 5.842 1.00 0.00 C ATOM 64 O PRO A 5 -4.836 5.488 6.193 1.00 0.00 O ATOM 65 CB PRO A 5 -7.904 4.550 5.569 1.00 0.00 C ATOM 66 CG PRO A 5 -9.088 5.229 4.904 1.00 0.00 C ATOM 67 CD PRO A 5 -9.448 6.296 5.928 1.00 0.00 C ATOM 0 HA PRO A 5 -6.915 5.225 7.380 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.226 4.135 4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.233 3.722 6.196 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.823 5.661 3.939 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.911 4.536 4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.948 7.141 5.454 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.131 5.902 6.680 1.00 0.00 H new ATOM 75 N CYS A 6 -5.807 7.168 5.046 1.00 0.00 N ATOM 76 CA CYS A 6 -4.613 7.736 4.429 1.00 0.00 C ATOM 77 C CYS A 6 -4.168 9.031 5.139 1.00 0.00 C ATOM 78 O CYS A 6 -3.459 9.834 4.531 1.00 0.00 O ATOM 79 CB CYS A 6 -4.878 7.965 2.928 1.00 0.00 C ATOM 80 SG CYS A 6 -4.692 6.541 1.812 1.00 0.00 S ATOM 0 H CYS A 6 -6.650 7.690 4.808 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.788 7.032 4.536 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.894 8.345 2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.205 8.751 2.584 1.00 0.00 H new ATOM 85 N GLU A 7 -4.555 9.259 6.405 1.00 0.00 N ATOM 86 CA GLU A 7 -4.043 10.349 7.248 1.00 0.00 C ATOM 87 C GLU A 7 -2.549 10.104 7.558 1.00 0.00 C ATOM 88 O GLU A 7 -2.176 9.673 8.647 1.00 0.00 O ATOM 89 CB GLU A 7 -4.933 10.498 8.503 1.00 0.00 C ATOM 90 CG GLU A 7 -4.586 11.729 9.356 1.00 0.00 C ATOM 91 CD GLU A 7 -5.633 12.054 10.437 1.00 0.00 C ATOM 92 OE1 GLU A 7 -6.303 11.116 10.933 1.00 0.00 O ATOM 93 OE2 GLU A 7 -5.755 13.256 10.758 1.00 0.00 O ATOM 0 H GLU A 7 -5.247 8.678 6.879 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.094 11.305 6.726 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.976 10.562 8.194 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.837 9.602 9.116 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.621 11.566 9.836 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.474 12.593 8.701 1.00 0.00 H new ATOM 100 N CYS A 8 -1.695 10.318 6.551 1.00 0.00 N ATOM 101 CA CYS A 8 -0.299 9.913 6.502 1.00 0.00 C ATOM 102 C CYS A 8 0.440 10.711 5.414 1.00 0.00 C ATOM 103 O CYS A 8 -0.204 11.357 4.585 1.00 0.00 O ATOM 104 CB CYS A 8 -0.247 8.413 6.175 1.00 0.00 C ATOM 105 SG CYS A 8 0.359 7.394 7.538 1.00 0.00 S ATOM 0 H CYS A 8 -1.983 10.807 5.703 1.00 0.00 H new ATOM 0 HA CYS A 8 0.183 10.107 7.460 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.246 8.076 5.897 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.394 8.261 5.307 1.00 0.00 H new ATOM 110 N PRO A 9 1.784 10.663 5.375 1.00 0.00 N ATOM 111 CA PRO A 9 2.564 11.344 4.351 1.00 0.00 C ATOM 112 C PRO A 9 2.579 10.537 3.046 1.00 0.00 C ATOM 113 O PRO A 9 2.489 9.306 3.049 1.00 0.00 O ATOM 114 CB PRO A 9 3.966 11.454 4.957 1.00 0.00 C ATOM 115 CG PRO A 9 4.087 10.187 5.803 1.00 0.00 C ATOM 116 CD PRO A 9 2.658 9.931 6.284 1.00 0.00 C ATOM 0 HA PRO A 9 2.152 12.318 4.088 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.735 11.497 4.186 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.072 12.354 5.563 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.468 9.350 5.218 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.771 10.328 6.640 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.428 8.866 6.271 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.526 10.273 7.310 1.00 0.00 H new ATOM 124 N ARG A 10 2.835 11.217 1.921 1.00 0.00 N ATOM 125 CA ARG A 10 3.123 10.573 0.633 1.00 0.00 C ATOM 126 C ARG A 10 4.584 10.088 0.595 1.00 0.00 C ATOM 127 O ARG A 10 5.292 10.281 -0.390 1.00 0.00 O ATOM 128 CB ARG A 10 2.817 11.555 -0.517 1.00 0.00 C ATOM 129 CG ARG A 10 1.331 11.939 -0.626 1.00 0.00 C ATOM 130 CD ARG A 10 1.096 12.998 -1.714 1.00 0.00 C ATOM 131 NE ARG A 10 1.433 12.507 -3.064 1.00 0.00 N ATOM 132 CZ ARG A 10 1.651 13.259 -4.153 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.547 14.587 -4.095 1.00 0.00 N ATOM 134 NH2 ARG A 10 1.976 12.679 -5.308 1.00 0.00 N ATOM 0 H ARG A 10 2.848 12.236 1.879 1.00 0.00 H new ATOM 0 HA ARG A 10 2.485 9.698 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.407 12.460 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.137 11.109 -1.458 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.741 11.050 -0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.982 12.320 0.334 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.051 13.309 -1.694 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.695 13.881 -1.492 1.00 0.00 H new ATOM 0 HE ARG A 10 1.507 11.496 -3.181 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.299 15.041 -3.216 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.715 15.149 -4.930 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.059 11.664 -5.363 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.142 13.250 -6.137 1.00 0.00 H new ATOM 148 N ALA A 11 5.050 9.474 1.686 1.00 0.00 N ATOM 149 CA ALA A 11 6.382 8.947 1.843 1.00 0.00 C ATOM 150 C ALA A 11 6.617 7.780 0.893 1.00 0.00 C ATOM 151 O ALA A 11 5.740 6.933 0.738 1.00 0.00 O ATOM 152 CB ALA A 11 6.601 8.518 3.295 1.00 0.00 C ATOM 0 H ALA A 11 4.472 9.331 2.514 1.00 0.00 H new ATOM 0 HA ALA A 11 7.101 9.728 1.595 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.609 8.120 3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.474 9.379 3.952 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.876 7.749 3.561 1.00 0.00 H new ATOM 158 N LEU A 12 7.820 7.703 0.319 1.00 0.00 N ATOM 159 CA LEU A 12 8.266 6.658 -0.594 1.00 0.00 C ATOM 160 C LEU A 12 8.817 5.451 0.194 1.00 0.00 C ATOM 161 O LEU A 12 9.844 4.861 -0.154 1.00 0.00 O ATOM 162 CB LEU A 12 9.329 7.319 -1.496 1.00 0.00 C ATOM 163 CG LEU A 12 8.790 8.097 -2.712 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.330 7.142 -3.822 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.678 9.109 -2.408 1.00 0.00 C ATOM 0 H LEU A 12 8.541 8.404 0.489 1.00 0.00 H new ATOM 0 HA LEU A 12 7.453 6.259 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.922 8.001 -0.886 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.005 6.544 -1.856 1.00 0.00 H new ATOM 0 HG LEU A 12 9.643 8.688 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.955 7.720 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.171 6.529 -4.146 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.537 6.498 -3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.371 9.601 -3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.824 8.591 -1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.048 9.855 -1.705 1.00 0.00 H new ATOM 177 N HIS A 13 8.129 5.035 1.258 1.00 0.00 N ATOM 178 CA HIS A 13 8.548 3.930 2.123 1.00 0.00 C ATOM 179 C HIS A 13 7.985 2.596 1.604 1.00 0.00 C ATOM 180 O HIS A 13 7.407 1.842 2.376 1.00 0.00 O ATOM 181 CB HIS A 13 8.151 4.230 3.582 1.00 0.00 C ATOM 182 CG HIS A 13 8.749 5.486 4.179 1.00 0.00 C ATOM 183 ND1 HIS A 13 8.353 6.073 5.363 1.00 0.00 N ATOM 184 CD2 HIS A 13 9.795 6.225 3.686 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.140 7.145 5.567 1.00 0.00 C ATOM 186 NE2 HIS A 13 10.024 7.284 4.567 1.00 0.00 N ATOM 0 H HIS A 13 7.250 5.463 1.548 1.00 0.00 H new ATOM 0 HA HIS A 13 9.633 3.832 2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.065 4.306 3.636 1.00 0.00 H new ATOM 0 HB3 HIS A 13 8.442 3.381 4.201 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.344 6.023 2.778 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.070 7.804 6.420 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.725 8.018 4.470 1.00 0.00 H new ATOM 194 N ARG A 14 8.098 2.350 0.289 1.00 0.00 N ATOM 195 CA ARG A 14 7.374 1.329 -0.474 1.00 0.00 C ATOM 196 C ARG A 14 7.387 -0.066 0.133 1.00 0.00 C ATOM 197 O ARG A 14 8.397 -0.512 0.672 1.00 0.00 O ATOM 198 CB ARG A 14 7.925 1.207 -1.896 1.00 0.00 C ATOM 199 CG ARG A 14 7.712 2.462 -2.757 1.00 0.00 C ATOM 200 CD ARG A 14 8.996 2.808 -3.509 1.00 0.00 C ATOM 201 NE ARG A 14 10.018 3.196 -2.531 1.00 0.00 N ATOM 202 CZ ARG A 14 11.254 3.644 -2.779 1.00 0.00 C ATOM 203 NH1 ARG A 14 11.784 3.554 -3.998 1.00 0.00 N ATOM 204 NH2 ARG A 14 11.941 4.193 -1.782 1.00 0.00 N ATOM 0 H ARG A 14 8.733 2.890 -0.300 1.00 0.00 H new ATOM 0 HA ARG A 14 6.345 1.687 -0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.992 0.991 -1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.451 0.357 -2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.901 2.293 -3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.414 3.299 -2.126 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.336 1.952 -4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.816 3.622 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 14 9.756 3.115 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.246 3.139 -4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.728 3.900 -4.171 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.524 4.265 -0.854 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.885 4.542 -1.945 1.00 0.00 H new ATOM 218 N VAL A 15 6.274 -0.777 -0.060 1.00 0.00 N ATOM 219 CA VAL A 15 6.009 -2.095 0.505 1.00 0.00 C ATOM 220 C VAL A 15 5.136 -2.912 -0.431 1.00 0.00 C ATOM 221 O VAL A 15 4.613 -2.347 -1.380 1.00 0.00 O ATOM 222 CB VAL A 15 5.282 -1.954 1.838 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.096 -1.118 2.808 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.888 -1.328 1.701 1.00 0.00 C ATOM 0 H VAL A 15 5.505 -0.434 -0.637 1.00 0.00 H new ATOM 0 HA VAL A 15 6.965 -2.599 0.648 1.00 0.00 H new ATOM 0 HB VAL A 15 5.160 -2.968 2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.559 -1.030 3.752 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.059 -1.597 2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.255 -0.125 2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.424 -1.255 2.684 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.977 -0.332 1.267 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.271 -1.951 1.054 1.00 0.00 H new ATOM 234 N CYS A 16 4.885 -4.188 -0.131 1.00 0.00 N ATOM 235 CA CYS A 16 4.062 -5.047 -0.966 1.00 0.00 C ATOM 236 C CYS A 16 2.807 -5.497 -0.226 1.00 0.00 C ATOM 237 O CYS A 16 2.868 -5.851 0.955 1.00 0.00 O ATOM 238 CB CYS A 16 4.932 -6.207 -1.429 1.00 0.00 C ATOM 239 SG CYS A 16 4.101 -7.475 -2.398 1.00 0.00 S ATOM 0 H CYS A 16 5.251 -4.650 0.702 1.00 0.00 H new ATOM 0 HA CYS A 16 3.698 -4.508 -1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.754 -5.805 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.372 -6.679 -0.551 1.00 0.00 H new ATOM 244 N GLY A 17 1.669 -5.471 -0.931 1.00 0.00 N ATOM 245 CA GLY A 17 0.483 -6.205 -0.538 1.00 0.00 C ATOM 246 C GLY A 17 0.373 -7.546 -1.260 1.00 0.00 C ATOM 247 O GLY A 17 1.021 -7.800 -2.269 1.00 0.00 O ATOM 0 H GLY A 17 1.555 -4.935 -1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.502 -6.374 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.402 -5.605 -0.751 1.00 0.00 H new ATOM 251 N SER A 18 -0.481 -8.404 -0.708 1.00 0.00 N ATOM 252 CA SER A 18 -0.644 -9.823 -1.017 1.00 0.00 C ATOM 253 C SER A 18 -0.908 -10.232 -2.466 1.00 0.00 C ATOM 254 O SER A 18 -0.675 -11.390 -2.807 1.00 0.00 O ATOM 255 CB SER A 18 -1.710 -10.372 -0.068 1.00 0.00 C ATOM 256 OG SER A 18 -2.999 -9.869 -0.376 1.00 0.00 O ATOM 0 H SER A 18 -1.126 -8.103 0.022 1.00 0.00 H new ATOM 0 HA SER A 18 0.339 -10.269 -0.867 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.721 -11.460 -0.125 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.453 -10.109 0.958 1.00 0.00 H new ATOM 0 HG SER A 18 -3.654 -10.243 0.250 1.00 0.00 H new ATOM 262 N ASP A 19 -1.332 -9.306 -3.323 1.00 0.00 N ATOM 263 CA ASP A 19 -1.452 -9.537 -4.762 1.00 0.00 C ATOM 264 C ASP A 19 -0.082 -9.452 -5.471 1.00 0.00 C ATOM 265 O ASP A 19 0.035 -9.857 -6.624 1.00 0.00 O ATOM 266 CB ASP A 19 -2.534 -8.579 -5.293 1.00 0.00 C ATOM 267 CG ASP A 19 -2.443 -8.240 -6.779 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.006 -9.015 -7.583 1.00 0.00 O ATOM 269 OD2 ASP A 19 -1.891 -7.154 -7.064 1.00 0.00 O ATOM 0 H ASP A 19 -1.605 -8.366 -3.036 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.776 -10.554 -4.982 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.512 -9.020 -5.098 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.484 -7.651 -4.723 1.00 0.00 H new ATOM 274 N GLY A 20 0.982 -9.007 -4.781 1.00 0.00 N ATOM 275 CA GLY A 20 2.287 -8.708 -5.365 1.00 0.00 C ATOM 276 C GLY A 20 2.416 -7.218 -5.688 1.00 0.00 C ATOM 277 O GLY A 20 3.478 -6.763 -6.110 1.00 0.00 O ATOM 0 H GLY A 20 0.950 -8.843 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.075 -9.003 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.425 -9.294 -6.274 1.00 0.00 H new ATOM 281 N ASN A 21 1.337 -6.460 -5.477 1.00 0.00 N ATOM 282 CA ASN A 21 1.197 -5.054 -5.721 1.00 0.00 C ATOM 283 C ASN A 21 2.012 -4.268 -4.704 1.00 0.00 C ATOM 284 O ASN A 21 1.723 -4.305 -3.507 1.00 0.00 O ATOM 285 CB ASN A 21 -0.285 -4.625 -5.735 1.00 0.00 C ATOM 286 CG ASN A 21 -1.216 -5.218 -4.669 1.00 0.00 C ATOM 287 OD1 ASN A 21 -0.838 -5.964 -3.771 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.502 -4.892 -4.743 1.00 0.00 N ATOM 0 H ASN A 21 0.479 -6.863 -5.100 1.00 0.00 H new ATOM 0 HA ASN A 21 1.589 -4.831 -6.713 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.319 -3.540 -5.642 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.696 -4.874 -6.713 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.162 -5.261 -4.058 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.829 -4.273 -5.485 1.00 0.00 H new ATOM 295 N THR A 22 3.053 -3.571 -5.163 1.00 0.00 N ATOM 296 CA THR A 22 3.735 -2.590 -4.350 1.00 0.00 C ATOM 297 C THR A 22 2.801 -1.399 -4.046 1.00 0.00 C ATOM 298 O THR A 22 2.015 -0.987 -4.897 1.00 0.00 O ATOM 299 CB THR A 22 5.081 -2.202 -4.986 1.00 0.00 C ATOM 300 OG1 THR A 22 5.838 -3.376 -5.212 1.00 0.00 O ATOM 301 CG2 THR A 22 5.942 -1.325 -4.070 1.00 0.00 C ATOM 0 H THR A 22 3.437 -3.677 -6.102 1.00 0.00 H new ATOM 0 HA THR A 22 3.986 -3.019 -3.380 1.00 0.00 H new ATOM 0 HB THR A 22 4.843 -1.656 -5.899 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.486 -3.847 -5.996 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.879 -1.084 -4.573 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.406 -0.404 -3.839 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.154 -1.863 -3.146 1.00 0.00 H new ATOM 309 N TYR A 23 2.915 -0.816 -2.848 1.00 0.00 N ATOM 310 CA TYR A 23 2.245 0.395 -2.397 1.00 0.00 C ATOM 311 C TYR A 23 3.332 1.382 -1.979 1.00 0.00 C ATOM 312 O TYR A 23 4.392 0.959 -1.512 1.00 0.00 O ATOM 313 CB TYR A 23 1.343 0.073 -1.198 1.00 0.00 C ATOM 314 CG TYR A 23 0.133 -0.779 -1.528 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.288 -2.166 -1.696 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.139 -0.194 -1.691 1.00 0.00 C ATOM 317 CE1 TYR A 23 -0.800 -2.958 -2.088 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.241 -0.988 -2.060 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.068 -2.372 -2.289 1.00 0.00 C ATOM 320 OH TYR A 23 -3.110 -3.128 -2.731 1.00 0.00 O ATOM 0 H TYR A 23 3.519 -1.208 -2.125 1.00 0.00 H new ATOM 0 HA TYR A 23 1.624 0.815 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.937 -0.440 -0.441 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.002 1.009 -0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.251 -2.624 -1.522 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.268 0.866 -1.532 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.668 -4.020 -2.237 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.218 -0.540 -2.168 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.909 -2.567 -2.814 1.00 0.00 H new ATOM 330 N SER A 24 3.070 2.688 -2.108 1.00 0.00 N ATOM 331 CA SER A 24 4.053 3.753 -1.902 1.00 0.00 C ATOM 332 C SER A 24 4.636 3.781 -0.484 1.00 0.00 C ATOM 333 O SER A 24 5.775 4.203 -0.308 1.00 0.00 O ATOM 334 CB SER A 24 3.402 5.106 -2.217 1.00 0.00 C ATOM 335 OG SER A 24 2.605 5.023 -3.385 1.00 0.00 O ATOM 0 H SER A 24 2.147 3.039 -2.364 1.00 0.00 H new ATOM 0 HA SER A 24 4.886 3.552 -2.576 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.788 5.424 -1.374 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.174 5.863 -2.352 1.00 0.00 H new ATOM 0 HG SER A 24 2.198 5.896 -3.566 1.00 0.00 H new ATOM 341 N ASN A 25 3.882 3.303 0.512 1.00 0.00 N ATOM 342 CA ASN A 25 4.258 3.130 1.911 1.00 0.00 C ATOM 343 C ASN A 25 3.220 2.189 2.543 1.00 0.00 C ATOM 344 O ASN A 25 2.147 2.004 1.957 1.00 0.00 O ATOM 345 CB ASN A 25 4.331 4.493 2.639 1.00 0.00 C ATOM 346 CG ASN A 25 3.103 5.367 2.482 1.00 0.00 C ATOM 347 OD1 ASN A 25 2.060 5.036 3.021 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.218 6.501 1.807 1.00 0.00 N ATOM 0 H ASN A 25 2.921 3.006 0.343 1.00 0.00 H new ATOM 0 HA ASN A 25 5.254 2.695 1.998 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.497 4.313 3.701 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.198 5.040 2.269 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.419 7.129 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.106 6.746 1.369 1.00 0.00 H new ATOM 355 N PRO A 26 3.487 1.585 3.720 1.00 0.00 N ATOM 356 CA PRO A 26 2.529 0.669 4.330 1.00 0.00 C ATOM 357 C PRO A 26 1.304 1.397 4.868 1.00 0.00 C ATOM 358 O PRO A 26 0.260 0.772 5.051 1.00 0.00 O ATOM 359 CB PRO A 26 3.299 -0.080 5.417 1.00 0.00 C ATOM 360 CG PRO A 26 4.405 0.889 5.821 1.00 0.00 C ATOM 361 CD PRO A 26 4.686 1.689 4.549 1.00 0.00 C ATOM 0 HA PRO A 26 2.125 -0.029 3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.657 -0.327 6.262 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.708 -1.018 5.042 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.088 1.538 6.637 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.294 0.359 6.162 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.905 2.730 4.786 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.555 1.292 4.025 1.00 0.00 H new ATOM 369 N CYS A 27 1.397 2.719 5.046 1.00 0.00 N ATOM 370 CA CYS A 27 0.246 3.532 5.363 1.00 0.00 C ATOM 371 C CYS A 27 -0.746 3.535 4.196 1.00 0.00 C ATOM 372 O CYS A 27 -1.933 3.409 4.441 1.00 0.00 O ATOM 373 CB CYS A 27 0.682 4.938 5.782 1.00 0.00 C ATOM 374 SG CYS A 27 -0.412 5.581 7.072 1.00 0.00 S ATOM 0 H CYS A 27 2.270 3.241 4.973 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.277 3.101 6.216 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.709 4.913 6.146 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.666 5.603 4.918 1.00 0.00 H new ATOM 379 N MET A 28 -0.292 3.606 2.938 1.00 0.00 N ATOM 380 CA MET A 28 -1.147 3.529 1.749 1.00 0.00 C ATOM 381 C MET A 28 -1.799 2.146 1.602 1.00 0.00 C ATOM 382 O MET A 28 -2.982 2.064 1.271 1.00 0.00 O ATOM 383 CB MET A 28 -0.350 3.878 0.482 1.00 0.00 C ATOM 384 CG MET A 28 0.048 5.358 0.427 1.00 0.00 C ATOM 385 SD MET A 28 -1.083 6.430 -0.493 1.00 0.00 S ATOM 386 CE MET A 28 -0.818 5.774 -2.162 1.00 0.00 C ATOM 0 H MET A 28 0.697 3.721 2.715 1.00 0.00 H new ATOM 0 HA MET A 28 -1.945 4.260 1.878 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.548 3.262 0.441 1.00 0.00 H new ATOM 0 HB3 MET A 28 -0.946 3.632 -0.397 1.00 0.00 H new ATOM 0 HG2 MET A 28 0.129 5.733 1.447 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.039 5.434 -0.020 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.107 6.524 -2.898 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.235 5.524 -2.292 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.423 4.878 -2.301 1.00 0.00 H new ATOM 396 N LEU A 29 -1.051 1.067 1.870 1.00 0.00 N ATOM 397 CA LEU A 29 -1.591 -0.295 1.936 1.00 0.00 C ATOM 398 C LEU A 29 -2.661 -0.354 3.005 1.00 0.00 C ATOM 399 O LEU A 29 -3.831 -0.576 2.709 1.00 0.00 O ATOM 400 CB LEU A 29 -0.440 -1.279 2.191 1.00 0.00 C ATOM 401 CG LEU A 29 -0.613 -2.761 2.484 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.751 -3.463 2.418 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.271 -3.137 3.821 1.00 0.00 C ATOM 0 H LEU A 29 -0.048 1.117 2.048 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.059 -0.579 0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.205 -1.220 1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.123 -0.871 3.030 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.310 -3.092 1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.624 -4.525 2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.176 -3.339 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.422 -3.024 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.333 -4.222 3.903 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.673 -2.744 4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.274 -2.712 3.865 1.00 0.00 H new ATOM 415 N THR A 30 -2.275 -0.157 4.260 1.00 0.00 N ATOM 416 CA THR A 30 -3.236 -0.316 5.340 1.00 0.00 C ATOM 417 C THR A 30 -4.405 0.658 5.175 1.00 0.00 C ATOM 418 O THR A 30 -5.512 0.304 5.568 1.00 0.00 O ATOM 419 CB THR A 30 -2.569 -0.196 6.706 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.197 -1.065 7.628 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.602 1.229 7.230 1.00 0.00 C ATOM 0 H THR A 30 -1.332 0.105 4.548 1.00 0.00 H new ATOM 0 HA THR A 30 -3.645 -1.325 5.284 1.00 0.00 H new ATOM 0 HB THR A 30 -1.523 -0.480 6.589 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.763 -0.983 8.503 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.116 1.269 8.205 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.076 1.884 6.535 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.637 1.557 7.326 1.00 0.00 H new ATOM 429 N CYS A 31 -4.166 1.847 4.597 1.00 0.00 N ATOM 430 CA CYS A 31 -5.181 2.799 4.243 1.00 0.00 C ATOM 431 C CYS A 31 -6.216 2.084 3.400 1.00 0.00 C ATOM 432 O CYS A 31 -7.310 1.834 3.880 1.00 0.00 O ATOM 433 CB CYS A 31 -4.619 4.017 3.482 1.00 0.00 C ATOM 434 SG CYS A 31 -5.825 5.042 2.587 1.00 0.00 S ATOM 0 H CYS A 31 -3.224 2.163 4.364 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.623 3.192 5.158 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.094 4.652 4.195 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.878 3.660 2.767 1.00 0.00 H new ATOM 439 N ALA A 32 -5.837 1.701 2.180 1.00 0.00 N ATOM 440 CA ALA A 32 -6.635 0.911 1.257 1.00 0.00 C ATOM 441 C ALA A 32 -7.367 -0.215 1.972 1.00 0.00 C ATOM 442 O ALA A 32 -8.563 -0.401 1.782 1.00 0.00 O ATOM 443 CB ALA A 32 -5.749 0.383 0.147 1.00 0.00 C ATOM 0 H ALA A 32 -4.924 1.947 1.797 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.401 1.551 0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.347 -0.209 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.298 1.219 -0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.964 -0.241 0.574 1.00 0.00 H new ATOM 449 N LYS A 33 -6.610 -1.013 2.720 1.00 0.00 N ATOM 450 CA LYS A 33 -7.068 -2.170 3.468 1.00 0.00 C ATOM 451 C LYS A 33 -8.269 -1.818 4.330 1.00 0.00 C ATOM 452 O LYS A 33 -9.364 -2.336 4.111 1.00 0.00 O ATOM 453 CB LYS A 33 -5.903 -2.743 4.277 1.00 0.00 C ATOM 454 CG LYS A 33 -6.242 -4.135 4.788 1.00 0.00 C ATOM 455 CD LYS A 33 -5.035 -4.729 5.485 1.00 0.00 C ATOM 456 CE LYS A 33 -5.476 -5.909 6.346 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.107 -5.493 7.618 1.00 0.00 N ATOM 0 H LYS A 33 -5.607 -0.858 2.823 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.408 -2.944 2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.008 -2.785 3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.678 -2.086 5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.085 -4.085 5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.546 -4.774 3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.301 -5.056 4.749 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.551 -3.974 6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.179 -6.521 5.781 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.611 -6.536 6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.262 -6.328 8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.484 -4.823 8.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.020 -5.035 7.419 1.00 0.00 H new ATOM 471 N HIS A 34 -8.038 -0.921 5.285 1.00 0.00 N ATOM 472 CA HIS A 34 -9.025 -0.380 6.196 1.00 0.00 C ATOM 473 C HIS A 34 -10.121 0.389 5.468 1.00 0.00 C ATOM 474 O HIS A 34 -11.223 0.511 5.996 1.00 0.00 O ATOM 475 CB HIS A 34 -8.302 0.572 7.150 1.00 0.00 C ATOM 476 CG HIS A 34 -7.349 -0.098 8.119 1.00 0.00 C ATOM 477 ND1 HIS A 34 -6.292 0.511 8.761 1.00 0.00 N ATOM 478 CD2 HIS A 34 -7.327 -1.425 8.466 1.00 0.00 C ATOM 479 CE1 HIS A 34 -5.656 -0.429 9.484 1.00 0.00 C ATOM 480 NE2 HIS A 34 -6.235 -1.630 9.315 1.00 0.00 N ATOM 0 H HIS A 34 -7.107 -0.536 5.447 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.502 -1.205 6.725 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.745 1.300 6.560 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.047 1.126 7.721 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -8.029 -2.178 8.141 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.798 -0.244 10.114 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.937 -2.515 9.725 1.00 0.00 H new ATOM 488 N GLU A 35 -9.803 0.936 4.293 1.00 0.00 N ATOM 489 CA GLU A 35 -10.782 1.688 3.507 1.00 0.00 C ATOM 490 C GLU A 35 -11.781 0.692 2.899 1.00 0.00 C ATOM 491 O GLU A 35 -12.951 0.688 3.280 1.00 0.00 O ATOM 492 CB GLU A 35 -10.074 2.618 2.496 1.00 0.00 C ATOM 493 CG GLU A 35 -10.851 3.847 2.001 1.00 0.00 C ATOM 494 CD GLU A 35 -11.725 3.586 0.771 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.622 2.725 0.858 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.484 4.283 -0.242 1.00 0.00 O ATOM 0 H GLU A 35 -8.879 0.873 3.866 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.361 2.369 4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.147 2.967 2.951 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.798 2.022 1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.483 4.213 2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.142 4.641 1.766 1.00 0.00 H new ATOM 503 N GLY A 36 -11.309 -0.206 2.029 1.00 0.00 N ATOM 504 CA GLY A 36 -12.157 -1.111 1.269 1.00 0.00 C ATOM 505 C GLY A 36 -11.442 -2.354 0.739 1.00 0.00 C ATOM 506 O GLY A 36 -11.955 -2.964 -0.197 1.00 0.00 O ATOM 0 H GLY A 36 -10.314 -0.321 1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.988 -1.427 1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.585 -0.567 0.427 1.00 0.00 H new ATOM 510 N ASN A 37 -10.290 -2.753 1.301 1.00 0.00 N ATOM 511 CA ASN A 37 -9.552 -3.938 0.855 1.00 0.00 C ATOM 512 C ASN A 37 -9.316 -4.887 2.034 1.00 0.00 C ATOM 513 O ASN A 37 -8.168 -5.122 2.387 1.00 0.00 O ATOM 514 CB ASN A 37 -8.224 -3.549 0.151 1.00 0.00 C ATOM 515 CG ASN A 37 -7.760 -4.615 -0.829 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.171 -5.768 -0.769 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.859 -4.247 -1.729 1.00 0.00 N ATOM 0 H ASN A 37 -9.847 -2.261 2.077 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.156 -4.463 0.114 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.358 -2.605 -0.378 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.451 -3.387 0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.492 -4.930 -2.392 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.533 -3.281 -1.759 1.00 0.00 H new ATOM 524 N PRO A 38 -10.339 -5.478 2.676 1.00 0.00 N ATOM 525 CA PRO A 38 -10.121 -6.297 3.872 1.00 0.00 C ATOM 526 C PRO A 38 -9.234 -7.532 3.615 1.00 0.00 C ATOM 527 O PRO A 38 -8.709 -8.111 4.563 1.00 0.00 O ATOM 528 CB PRO A 38 -11.525 -6.672 4.362 1.00 0.00 C ATOM 529 CG PRO A 38 -12.390 -6.575 3.103 1.00 0.00 C ATOM 530 CD PRO A 38 -11.747 -5.429 2.324 1.00 0.00 C ATOM 0 HA PRO A 38 -9.564 -5.743 4.627 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.546 -7.676 4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.872 -5.991 5.139 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.378 -7.505 2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.431 -6.363 3.345 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.890 -5.553 1.250 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.189 -4.470 2.596 1.00 0.00 H new ATOM 538 N ASP A 39 -9.053 -7.896 2.341 1.00 0.00 N ATOM 539 CA ASP A 39 -8.241 -8.992 1.820 1.00 0.00 C ATOM 540 C ASP A 39 -6.757 -8.638 1.675 1.00 0.00 C ATOM 541 O ASP A 39 -5.901 -9.524 1.616 1.00 0.00 O ATOM 542 CB ASP A 39 -8.778 -9.315 0.418 1.00 0.00 C ATOM 543 CG ASP A 39 -9.050 -10.809 0.245 1.00 0.00 C ATOM 544 OD1 ASP A 39 -9.921 -11.315 0.988 1.00 0.00 O ATOM 545 OD2 ASP A 39 -8.400 -11.423 -0.629 1.00 0.00 O ATOM 0 H ASP A 39 -9.512 -7.385 1.587 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.308 -9.823 2.522 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.697 -8.756 0.243 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.058 -8.987 -0.332 1.00 0.00 H new ATOM 550 N LEU A 40 -6.446 -7.339 1.565 1.00 0.00 N ATOM 551 CA LEU A 40 -5.078 -6.854 1.537 1.00 0.00 C ATOM 552 C LEU A 40 -4.490 -7.136 2.899 1.00 0.00 C ATOM 553 O LEU A 40 -5.211 -7.143 3.888 1.00 0.00 O ATOM 554 CB LEU A 40 -5.102 -5.363 1.151 1.00 0.00 C ATOM 555 CG LEU A 40 -3.910 -4.483 1.519 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.561 -4.994 1.039 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.051 -3.035 1.017 1.00 0.00 C ATOM 0 H LEU A 40 -7.146 -6.600 1.493 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.450 -7.348 0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.232 -5.305 0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.990 -4.920 1.603 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.928 -4.518 2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.778 -4.301 1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.369 -5.976 1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.567 -5.072 -0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.172 -2.461 1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.139 -3.034 -0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.942 -2.584 1.454 1.00 0.00 H new ATOM 569 N VAL A 41 -3.181 -7.351 2.954 1.00 0.00 N ATOM 570 CA VAL A 41 -2.410 -7.554 4.158 1.00 0.00 C ATOM 571 C VAL A 41 -0.970 -7.118 3.899 1.00 0.00 C ATOM 572 O VAL A 41 -0.520 -7.092 2.748 1.00 0.00 O ATOM 573 CB VAL A 41 -2.454 -9.038 4.545 1.00 0.00 C ATOM 574 CG1 VAL A 41 -3.849 -9.500 4.938 1.00 0.00 C ATOM 575 CG2 VAL A 41 -1.978 -9.964 3.429 1.00 0.00 C ATOM 0 H VAL A 41 -2.606 -7.389 2.112 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.824 -6.965 4.976 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.777 -9.105 5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.821 -10.557 5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.196 -8.921 5.794 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.530 -9.353 4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.034 -10.999 3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.613 -9.833 2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.947 -9.722 3.170 1.00 0.00 H new ATOM 585 N GLN A 42 -0.234 -6.842 4.978 1.00 0.00 N ATOM 586 CA GLN A 42 1.202 -6.647 4.925 1.00 0.00 C ATOM 587 C GLN A 42 1.874 -8.010 4.715 1.00 0.00 C ATOM 588 O GLN A 42 2.332 -8.635 5.670 1.00 0.00 O ATOM 589 CB GLN A 42 1.683 -5.972 6.220 1.00 0.00 C ATOM 590 CG GLN A 42 3.145 -5.514 6.096 1.00 0.00 C ATOM 591 CD GLN A 42 3.229 -4.129 5.469 1.00 0.00 C ATOM 592 OE1 GLN A 42 2.788 -3.145 6.048 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.799 -4.002 4.283 1.00 0.00 N ATOM 0 H GLN A 42 -0.627 -6.749 5.914 1.00 0.00 H new ATOM 0 HA GLN A 42 1.470 -5.994 4.095 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.048 -5.115 6.444 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.586 -6.667 7.054 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.611 -5.500 7.081 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.703 -6.227 5.489 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.166 -4.824 3.803 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.872 -3.082 3.848 1.00 0.00 H new ATOM 602 N VAL A 43 1.935 -8.482 3.470 1.00 0.00 N ATOM 603 CA VAL A 43 2.726 -9.652 3.118 1.00 0.00 C ATOM 604 C VAL A 43 4.203 -9.408 3.454 1.00 0.00 C ATOM 605 O VAL A 43 4.861 -10.292 3.998 1.00 0.00 O ATOM 606 CB VAL A 43 2.551 -10.094 1.656 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.289 -10.943 1.529 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.449 -8.927 0.675 1.00 0.00 C ATOM 0 H VAL A 43 1.439 -8.064 2.683 1.00 0.00 H new ATOM 0 HA VAL A 43 2.351 -10.480 3.719 1.00 0.00 H new ATOM 0 HB VAL A 43 3.445 -10.661 1.397 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.164 -11.257 0.493 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.377 -11.823 2.166 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.423 -10.357 1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.327 -9.312 -0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.590 -8.308 0.934 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.357 -8.327 0.728 1.00 0.00 H new ATOM 618 N HIS A 44 4.713 -8.205 3.155 1.00 0.00 N ATOM 619 CA HIS A 44 6.044 -7.755 3.535 1.00 0.00 C ATOM 620 C HIS A 44 6.060 -6.227 3.539 1.00 0.00 C ATOM 621 O HIS A 44 5.454 -5.594 2.674 1.00 0.00 O ATOM 622 CB HIS A 44 7.063 -8.302 2.529 1.00 0.00 C ATOM 623 CG HIS A 44 8.494 -7.915 2.813 1.00 0.00 C ATOM 624 ND1 HIS A 44 9.137 -7.982 4.032 1.00 0.00 N ATOM 625 CD2 HIS A 44 9.395 -7.448 1.893 1.00 0.00 C ATOM 626 CE1 HIS A 44 10.392 -7.534 3.847 1.00 0.00 C ATOM 627 NE2 HIS A 44 10.594 -7.198 2.564 1.00 0.00 N ATOM 0 H HIS A 44 4.191 -7.505 2.628 1.00 0.00 H new ATOM 0 HA HIS A 44 6.304 -8.118 4.529 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.991 -9.389 2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.796 -7.950 1.533 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.211 -7.300 0.839 1.00 0.00 H new ATOM 0 HE1 HIS A 44 11.136 -7.455 4.626 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.455 -6.832 2.158 1.00 0.00 H new ATOM 635 N GLU A 45 6.734 -5.616 4.517 1.00 0.00 N ATOM 636 CA GLU A 45 6.979 -4.174 4.598 1.00 0.00 C ATOM 637 C GLU A 45 8.233 -3.741 3.822 1.00 0.00 C ATOM 638 O GLU A 45 8.948 -2.823 4.210 1.00 0.00 O ATOM 639 CB GLU A 45 6.860 -3.701 6.053 1.00 0.00 C ATOM 640 CG GLU A 45 7.946 -4.278 6.953 1.00 0.00 C ATOM 641 CD GLU A 45 7.691 -3.942 8.423 1.00 0.00 C ATOM 642 OE1 GLU A 45 8.124 -2.852 8.854 1.00 0.00 O ATOM 643 OE2 GLU A 45 7.058 -4.789 9.091 1.00 0.00 O ATOM 0 H GLU A 45 7.138 -6.129 5.301 1.00 0.00 H new ATOM 0 HA GLU A 45 6.196 -3.633 4.066 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.911 -2.613 6.082 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.883 -3.984 6.443 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.987 -5.360 6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.917 -3.885 6.652 1.00 0.00 H new ATOM 650 N GLY A 46 8.447 -4.380 2.671 1.00 0.00 N ATOM 651 CA GLY A 46 9.369 -3.987 1.620 1.00 0.00 C ATOM 652 C GLY A 46 8.712 -4.351 0.284 1.00 0.00 C ATOM 653 O GLY A 46 7.752 -5.129 0.279 1.00 0.00 O ATOM 0 H GLY A 46 7.947 -5.238 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.576 -2.918 1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.323 -4.501 1.733 1.00 0.00 H new ATOM 657 N PRO A 47 9.140 -3.750 -0.835 1.00 0.00 N ATOM 658 CA PRO A 47 8.408 -3.835 -2.091 1.00 0.00 C ATOM 659 C PRO A 47 8.611 -5.194 -2.773 1.00 0.00 C ATOM 660 O PRO A 47 9.664 -5.816 -2.635 1.00 0.00 O ATOM 661 CB PRO A 47 8.946 -2.670 -2.918 1.00 0.00 C ATOM 662 CG PRO A 47 10.395 -2.544 -2.454 1.00 0.00 C ATOM 663 CD PRO A 47 10.282 -2.857 -0.963 1.00 0.00 C ATOM 0 HA PRO A 47 7.329 -3.765 -1.956 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.883 -2.874 -3.987 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.384 -1.754 -2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 47 11.050 -3.246 -2.969 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.795 -1.546 -2.632 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.192 -3.329 -0.592 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.135 -1.947 -0.382 1.00 0.00 H new ATOM 671 N CYS A 48 7.586 -5.641 -3.505 1.00 0.00 N ATOM 672 CA CYS A 48 7.625 -6.851 -4.323 1.00 0.00 C ATOM 673 C CYS A 48 8.192 -6.495 -5.684 1.00 0.00 C ATOM 674 O CYS A 48 9.315 -6.864 -6.020 1.00 0.00 O ATOM 675 CB CYS A 48 6.217 -7.436 -4.502 1.00 0.00 C ATOM 676 SG CYS A 48 5.666 -8.506 -3.153 1.00 0.00 S ATOM 0 H CYS A 48 6.688 -5.159 -3.544 1.00 0.00 H new ATOM 0 HA CYS A 48 8.248 -7.596 -3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.508 -6.615 -4.609 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.190 -8.004 -5.432 1.00 0.00 H new ATOM 681 N ASP A 49 7.380 -5.770 -6.453 1.00 0.00 N ATOM 682 CA ASP A 49 7.563 -5.445 -7.842 1.00 0.00 C ATOM 683 C ASP A 49 6.461 -4.456 -8.246 1.00 0.00 C ATOM 684 O ASP A 49 5.471 -4.313 -7.517 1.00 0.00 O ATOM 685 CB ASP A 49 7.485 -6.724 -8.699 1.00 0.00 C ATOM 686 CG ASP A 49 7.840 -6.477 -10.170 1.00 0.00 C ATOM 687 OD1 ASP A 49 8.572 -5.494 -10.432 1.00 0.00 O ATOM 688 OD2 ASP A 49 7.377 -7.274 -11.013 1.00 0.00 O ATOM 0 H ASP A 49 6.518 -5.372 -6.081 1.00 0.00 H new ATOM 0 HA ASP A 49 8.543 -4.995 -8.002 1.00 0.00 H new ATOM 0 HB2 ASP A 49 8.162 -7.473 -8.288 1.00 0.00 H new ATOM 0 HB3 ASP A 49 6.478 -7.136 -8.637 1.00 0.00 H new ATOM 693 N GLU A 50 6.648 -3.761 -9.372 1.00 0.00 N ATOM 694 CA GLU A 50 5.655 -3.015 -10.141 1.00 0.00 C ATOM 695 C GLU A 50 6.324 -2.607 -11.466 1.00 0.00 C ATOM 696 O GLU A 50 7.553 -2.499 -11.519 1.00 0.00 O ATOM 697 CB GLU A 50 5.141 -1.784 -9.357 1.00 0.00 C ATOM 698 CG GLU A 50 3.988 -1.043 -10.053 1.00 0.00 C ATOM 699 CD GLU A 50 2.858 -1.991 -10.467 1.00 0.00 C ATOM 700 OE1 GLU A 50 2.953 -2.495 -11.611 1.00 0.00 O ATOM 701 OE2 GLU A 50 1.975 -2.251 -9.621 1.00 0.00 O ATOM 0 H GLU A 50 7.572 -3.703 -9.801 1.00 0.00 H new ATOM 0 HA GLU A 50 4.777 -3.632 -10.334 1.00 0.00 H new ATOM 0 HB2 GLU A 50 4.810 -2.106 -8.370 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.968 -1.090 -9.206 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.592 -0.279 -9.383 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.369 -0.528 -10.935 1.00 0.00 H new ATOM 708 N HIS A 51 5.545 -2.368 -12.532 1.00 0.00 N ATOM 709 CA HIS A 51 6.094 -2.065 -13.855 1.00 0.00 C ATOM 710 C HIS A 51 5.326 -0.969 -14.612 1.00 0.00 C ATOM 711 O HIS A 51 5.294 -0.966 -15.842 1.00 0.00 O ATOM 712 CB HIS A 51 6.283 -3.363 -14.662 1.00 0.00 C ATOM 713 CG HIS A 51 7.529 -3.298 -15.508 1.00 0.00 C ATOM 714 ND1 HIS A 51 8.810 -3.485 -15.039 1.00 0.00 N ATOM 715 CD2 HIS A 51 7.612 -2.934 -16.826 1.00 0.00 C ATOM 716 CE1 HIS A 51 9.648 -3.252 -16.065 1.00 0.00 C ATOM 717 NE2 HIS A 51 8.967 -2.919 -17.174 1.00 0.00 N ATOM 0 H HIS A 51 4.526 -2.380 -12.499 1.00 0.00 H new ATOM 0 HA HIS A 51 7.079 -1.623 -13.707 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.345 -4.212 -13.982 1.00 0.00 H new ATOM 0 HB3 HIS A 51 5.415 -3.528 -15.300 1.00 0.00 H new ATOM 0 HD2 HIS A 51 6.783 -2.701 -17.478 1.00 0.00 H new ATOM 0 HE1 HIS A 51 10.724 -3.323 -16.005 1.00 0.00 H new ATOM 0 HE2 HIS A 51 9.360 -2.699 -18.089 1.00 0.00 H new ATOM 725 N ASP A 52 4.784 0.006 -13.878 1.00 0.00 N ATOM 726 CA ASP A 52 4.109 1.212 -14.349 1.00 0.00 C ATOM 727 C ASP A 52 3.834 2.066 -13.101 1.00 0.00 C ATOM 728 O ASP A 52 4.279 1.717 -12.005 1.00 0.00 O ATOM 729 CB ASP A 52 2.787 0.898 -15.096 1.00 0.00 C ATOM 730 CG ASP A 52 2.515 1.930 -16.200 1.00 0.00 C ATOM 731 OD1 ASP A 52 2.535 3.140 -15.873 1.00 0.00 O ATOM 732 OD2 ASP A 52 2.337 1.513 -17.365 1.00 0.00 O ATOM 0 H ASP A 52 4.809 -0.033 -12.859 1.00 0.00 H new ATOM 0 HA ASP A 52 4.738 1.734 -15.070 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.841 -0.100 -15.532 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.958 0.892 -14.388 1.00 0.00 H new ATOM 737 N HIS A 53 3.133 3.191 -13.244 1.00 0.00 N ATOM 738 CA HIS A 53 2.520 3.895 -12.132 1.00 0.00 C ATOM 739 C HIS A 53 1.164 4.426 -12.588 1.00 0.00 C ATOM 740 O HIS A 53 1.010 5.613 -12.881 1.00 0.00 O ATOM 741 CB HIS A 53 3.448 4.981 -11.561 1.00 0.00 C ATOM 742 CG HIS A 53 3.000 5.529 -10.220 1.00 0.00 C ATOM 743 ND1 HIS A 53 1.703 5.682 -9.769 1.00 0.00 N ATOM 744 CD2 HIS A 53 3.831 5.941 -9.211 1.00 0.00 C ATOM 745 CE1 HIS A 53 1.762 6.170 -8.519 1.00 0.00 C ATOM 746 NE2 HIS A 53 3.037 6.350 -8.134 1.00 0.00 N ATOM 0 H HIS A 53 2.977 3.639 -14.147 1.00 0.00 H new ATOM 0 HA HIS A 53 2.356 3.212 -11.299 1.00 0.00 H new ATOM 0 HB2 HIS A 53 4.452 4.569 -11.457 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.512 5.802 -12.275 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.854 5.464 -10.291 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.911 5.949 -9.242 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.900 6.388 -7.906 1.00 0.00 H new ATOM 754 N ASP A 54 0.167 3.540 -12.587 1.00 0.00 N ATOM 755 CA ASP A 54 -1.246 3.898 -12.661 1.00 0.00 C ATOM 756 C ASP A 54 -1.612 4.880 -11.534 1.00 0.00 C ATOM 757 O ASP A 54 -0.868 5.044 -10.558 1.00 0.00 O ATOM 758 CB ASP A 54 -2.096 2.621 -12.570 1.00 0.00 C ATOM 759 CG ASP A 54 -1.862 1.674 -13.744 1.00 0.00 C ATOM 760 OD1 ASP A 54 -0.830 0.970 -13.691 1.00 0.00 O ATOM 761 OD2 ASP A 54 -2.710 1.673 -14.664 1.00 0.00 O ATOM 0 H ASP A 54 0.325 2.534 -12.534 1.00 0.00 H new ATOM 0 HA ASP A 54 -1.446 4.393 -13.612 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.867 2.103 -11.639 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -3.151 2.893 -12.532 1.00 0.00 H new ATOM 766 N PHE A 55 -2.763 5.544 -11.661 1.00 0.00 N ATOM 767 CA PHE A 55 -3.279 6.559 -10.755 1.00 0.00 C ATOM 768 C PHE A 55 -4.785 6.679 -10.995 1.00 0.00 C ATOM 769 O PHE A 55 -5.247 6.124 -12.019 1.00 0.00 O ATOM 770 CB PHE A 55 -2.566 7.901 -11.001 1.00 0.00 C ATOM 771 CG PHE A 55 -2.547 8.361 -12.451 1.00 0.00 C ATOM 772 CD1 PHE A 55 -3.670 8.998 -13.011 1.00 0.00 C ATOM 773 CD2 PHE A 55 -1.412 8.126 -13.250 1.00 0.00 C ATOM 774 CE1 PHE A 55 -3.657 9.400 -14.359 1.00 0.00 C ATOM 775 CE2 PHE A 55 -1.398 8.526 -14.598 1.00 0.00 C ATOM 776 CZ PHE A 55 -2.520 9.165 -15.153 1.00 0.00 C ATOM 777 OXT PHE A 55 -5.441 7.343 -10.164 1.00 0.00 O ATOM 0 H PHE A 55 -3.392 5.374 -12.446 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.095 6.280 -9.718 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.051 8.669 -10.398 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -1.538 7.820 -10.648 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.545 9.179 -12.404 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -0.548 7.636 -12.826 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -4.521 9.889 -14.785 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.525 8.342 -15.207 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.509 9.475 -16.187 1.00 0.00 H new TER 787 PHE A 55