USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 SER OG : rot 150:sc= -1.51 USER MOD Set 1.2: A 37 TYR OH : rot 74:sc= 1.53 USER MOD Set 2.1: A 13 CYS SG : rot -164:sc= -7.49! USER MOD Set 2.2: A 16 CYS SG : rot -174:sc= -7.83! USER MOD Set 2.3: A 20 CYS SG : rot -160:sc= -9.62! USER MOD Set 2.4: A 43 CYS SG : rot 114:sc= -7.84! USER MOD Set 3.1: A 8 CYS SG : rot -166:sc= -7.13! USER MOD Set 3.2: A 41 CYS SG : rot -102:sc= -8.55! USER MOD Single : A 7 THR OG1 : rot -14:sc= -0.139 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.327 USER MOD Single : A 10 TYR OH : rot 122:sc= 0.0029 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.2 X(o=-0.2,f=0.22) USER MOD Single : A 30 ASN : amide:sc= -1.39 K(o=-1.4,f=-2.4!) USER MOD Single : A 34 ASN : amide:sc= -0.0115 K(o=-0.011,f=-0.92) USER MOD Single : A 38 HIS : no HD1:sc= -3.44 K(o=-3.4,f=-2.3) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -1.04 K(o=-1,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 5.600 3.459 -2.461 1.00 0.00 N ATOM 55 CA ALA A 5 5.801 3.815 -3.896 1.00 0.00 C ATOM 56 C ALA A 5 6.160 2.563 -4.711 1.00 0.00 C ATOM 57 O ALA A 5 5.527 2.277 -5.707 1.00 0.00 O ATOM 58 CB ALA A 5 6.955 4.821 -3.908 1.00 0.00 C ATOM 0 HA ALA A 5 4.900 4.234 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.159 5.128 -4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.683 5.694 -3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.846 4.358 -3.484 1.00 0.00 H new ATOM 64 N PRO A 6 7.165 1.851 -4.260 1.00 0.00 N ATOM 65 CA PRO A 6 7.597 0.620 -4.965 1.00 0.00 C ATOM 66 C PRO A 6 6.682 -0.560 -4.619 1.00 0.00 C ATOM 67 O PRO A 6 7.152 -1.646 -4.344 1.00 0.00 O ATOM 68 CB PRO A 6 9.003 0.375 -4.426 1.00 0.00 C ATOM 69 CG PRO A 6 9.034 1.035 -3.081 1.00 0.00 C ATOM 70 CD PRO A 6 7.988 2.122 -3.074 1.00 0.00 C ATOM 0 HA PRO A 6 7.563 0.723 -6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.212 -0.692 -4.345 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.757 0.799 -5.089 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.834 0.308 -2.294 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.021 1.454 -2.884 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.391 2.092 -2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.443 3.111 -3.125 1.00 0.00 H new ATOM 78 N THR A 7 5.382 -0.362 -4.636 1.00 0.00 N ATOM 79 CA THR A 7 4.436 -1.474 -4.311 1.00 0.00 C ATOM 80 C THR A 7 4.870 -2.198 -3.041 1.00 0.00 C ATOM 81 O THR A 7 5.841 -1.838 -2.405 1.00 0.00 O ATOM 82 CB THR A 7 4.511 -2.430 -5.503 1.00 0.00 C ATOM 83 OG1 THR A 7 5.725 -3.168 -5.451 1.00 0.00 O ATOM 84 CG2 THR A 7 4.447 -1.642 -6.809 1.00 0.00 C ATOM 0 H THR A 7 4.937 0.527 -4.862 1.00 0.00 H new ATOM 0 HA THR A 7 3.426 -1.102 -4.140 1.00 0.00 H new ATOM 0 HB THR A 7 3.667 -3.118 -5.459 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.335 -2.749 -4.809 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.501 -2.330 -7.652 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.510 -1.087 -6.853 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.284 -0.945 -6.855 1.00 0.00 H new ATOM 92 N CYS A 8 4.177 -3.237 -2.689 1.00 0.00 N ATOM 93 CA CYS A 8 4.575 -4.007 -1.498 1.00 0.00 C ATOM 94 C CYS A 8 5.264 -5.267 -1.982 1.00 0.00 C ATOM 95 O CYS A 8 4.643 -6.302 -2.106 1.00 0.00 O ATOM 96 CB CYS A 8 3.289 -4.353 -0.753 1.00 0.00 C ATOM 97 SG CYS A 8 2.962 -3.095 0.506 1.00 0.00 S ATOM 0 H CYS A 8 3.352 -3.583 -3.178 1.00 0.00 H new ATOM 0 HA CYS A 8 5.250 -3.458 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.455 -4.408 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.379 -5.334 -0.287 1.00 0.00 H new ATOM 0 HG CYS A 8 2.057 -3.531 1.331 1.00 0.00 H new ATOM 102 N THR A 9 6.535 -5.175 -2.286 1.00 0.00 N ATOM 103 CA THR A 9 7.281 -6.362 -2.798 1.00 0.00 C ATOM 104 C THR A 9 6.570 -7.639 -2.360 1.00 0.00 C ATOM 105 O THR A 9 6.296 -7.830 -1.197 1.00 0.00 O ATOM 106 CB THR A 9 8.674 -6.242 -2.182 1.00 0.00 C ATOM 107 OG1 THR A 9 8.564 -6.224 -0.764 1.00 0.00 O ATOM 108 CG2 THR A 9 9.321 -4.942 -2.669 1.00 0.00 C ATOM 0 H THR A 9 7.089 -4.323 -2.200 1.00 0.00 H new ATOM 0 HA THR A 9 7.338 -6.401 -3.886 1.00 0.00 H new ATOM 0 HB THR A 9 9.289 -7.091 -2.481 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.457 -6.149 -0.368 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.316 -4.846 -2.235 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.399 -4.959 -3.756 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.709 -4.094 -2.363 1.00 0.00 H new ATOM 116 N TYR A 10 6.219 -8.477 -3.297 1.00 0.00 N ATOM 117 CA TYR A 10 5.463 -9.730 -2.977 1.00 0.00 C ATOM 118 C TYR A 10 5.865 -10.328 -1.615 1.00 0.00 C ATOM 119 O TYR A 10 5.052 -10.930 -0.940 1.00 0.00 O ATOM 120 CB TYR A 10 5.815 -10.691 -4.119 1.00 0.00 C ATOM 121 CG TYR A 10 5.260 -12.070 -3.836 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.953 -12.946 -2.991 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.056 -12.473 -4.423 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.441 -14.223 -2.733 1.00 0.00 C ATOM 125 CE2 TYR A 10 3.542 -13.749 -4.165 1.00 0.00 C ATOM 126 CZ TYR A 10 4.234 -14.624 -3.321 1.00 0.00 C ATOM 127 OH TYR A 10 3.728 -15.882 -3.065 1.00 0.00 O ATOM 0 H TYR A 10 6.426 -8.347 -4.287 1.00 0.00 H new ATOM 0 HA TYR A 10 4.393 -9.538 -2.897 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.410 -10.314 -5.058 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.897 -10.745 -4.238 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.883 -12.636 -2.538 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.522 -11.799 -5.076 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.976 -14.898 -2.082 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.611 -14.058 -4.617 1.00 0.00 H new ATOM 0 HH TYR A 10 2.833 -15.801 -2.674 1.00 0.00 H new ATOM 137 N ASN A 11 7.093 -10.155 -1.194 1.00 0.00 N ATOM 138 CA ASN A 11 7.506 -10.706 0.127 1.00 0.00 C ATOM 139 C ASN A 11 6.588 -10.140 1.204 1.00 0.00 C ATOM 140 O ASN A 11 6.403 -10.728 2.253 1.00 0.00 O ATOM 141 CB ASN A 11 8.945 -10.231 0.334 1.00 0.00 C ATOM 142 CG ASN A 11 9.910 -11.219 -0.324 1.00 0.00 C ATOM 143 OD1 ASN A 11 10.191 -11.118 -1.501 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.433 -12.177 0.392 1.00 0.00 N ATOM 0 H ASN A 11 7.822 -9.658 -1.707 1.00 0.00 H new ATOM 0 HA ASN A 11 7.443 -11.793 0.173 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.076 -9.238 -0.095 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.162 -10.149 1.399 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.078 -12.841 -0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.197 -12.262 1.381 1.00 0.00 H new ATOM 151 N GLU A 12 5.998 -9.006 0.938 1.00 0.00 N ATOM 152 CA GLU A 12 5.077 -8.401 1.926 1.00 0.00 C ATOM 153 C GLU A 12 3.871 -9.327 2.109 1.00 0.00 C ATOM 154 O GLU A 12 3.502 -9.678 3.212 1.00 0.00 O ATOM 155 CB GLU A 12 4.641 -7.060 1.321 1.00 0.00 C ATOM 156 CG GLU A 12 5.838 -6.104 1.211 1.00 0.00 C ATOM 157 CD GLU A 12 6.533 -5.978 2.569 1.00 0.00 C ATOM 158 OE1 GLU A 12 6.049 -5.217 3.392 1.00 0.00 O ATOM 159 OE2 GLU A 12 7.537 -6.643 2.764 1.00 0.00 O ATOM 0 H GLU A 12 6.118 -8.476 0.075 1.00 0.00 H new ATOM 0 HA GLU A 12 5.542 -8.257 2.901 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.207 -7.223 0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.865 -6.610 1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.542 -6.474 0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.501 -5.124 0.873 1.00 0.00 H new ATOM 166 N CYS A 13 3.267 -9.732 1.021 1.00 0.00 N ATOM 167 CA CYS A 13 2.096 -10.647 1.099 1.00 0.00 C ATOM 168 C CYS A 13 2.554 -12.028 1.581 1.00 0.00 C ATOM 169 O CYS A 13 2.318 -12.412 2.709 1.00 0.00 O ATOM 170 CB CYS A 13 1.573 -10.704 -0.343 1.00 0.00 C ATOM 171 SG CYS A 13 0.490 -12.136 -0.572 1.00 0.00 S ATOM 0 H CYS A 13 3.540 -9.464 0.075 1.00 0.00 H new ATOM 0 HA CYS A 13 1.328 -10.314 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.028 -9.789 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.411 -10.760 -1.038 1.00 0.00 H new ATOM 0 HG CYS A 13 0.330 -12.360 -1.842 1.00 0.00 H new ATOM 176 N ARG A 14 3.217 -12.769 0.727 1.00 0.00 N ATOM 177 CA ARG A 14 3.709 -14.127 1.108 1.00 0.00 C ATOM 178 C ARG A 14 2.554 -15.011 1.593 1.00 0.00 C ATOM 179 O ARG A 14 1.525 -14.530 2.023 1.00 0.00 O ATOM 180 CB ARG A 14 4.716 -13.879 2.231 1.00 0.00 C ATOM 181 CG ARG A 14 5.336 -15.207 2.669 1.00 0.00 C ATOM 182 CD ARG A 14 4.601 -15.735 3.903 1.00 0.00 C ATOM 183 NE ARG A 14 5.630 -16.488 4.672 1.00 0.00 N ATOM 184 CZ ARG A 14 6.137 -15.975 5.760 1.00 0.00 C ATOM 185 NH1 ARG A 14 5.356 -15.408 6.638 1.00 0.00 N ATOM 186 NH2 ARG A 14 7.424 -16.031 5.970 1.00 0.00 N ATOM 0 H ARG A 14 3.440 -12.487 -0.227 1.00 0.00 H new ATOM 0 HA ARG A 14 4.158 -14.651 0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.495 -13.198 1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.222 -13.401 3.077 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.275 -15.933 1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.394 -15.069 2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.185 -14.919 4.494 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.769 -16.380 3.621 1.00 0.00 H new ATOM 0 HE ARG A 14 5.939 -17.405 4.349 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.350 -15.366 6.474 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.751 -15.007 7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.034 -16.476 5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.820 -15.630 6.820 1.00 0.00 H new ATOM 200 N GLY A 15 2.717 -16.305 1.518 1.00 0.00 N ATOM 201 CA GLY A 15 1.634 -17.225 1.967 1.00 0.00 C ATOM 202 C GLY A 15 0.960 -17.850 0.745 1.00 0.00 C ATOM 203 O GLY A 15 0.985 -19.050 0.556 1.00 0.00 O ATOM 0 H GLY A 15 3.556 -16.765 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.046 -18.005 2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.901 -16.679 2.561 1.00 0.00 H new ATOM 207 N CYS A 16 0.359 -17.042 -0.085 1.00 0.00 N ATOM 208 CA CYS A 16 -0.319 -17.580 -1.297 1.00 0.00 C ATOM 209 C CYS A 16 0.705 -17.828 -2.411 1.00 0.00 C ATOM 210 O CYS A 16 1.891 -17.920 -2.165 1.00 0.00 O ATOM 211 CB CYS A 16 -1.315 -16.489 -1.703 1.00 0.00 C ATOM 212 SG CYS A 16 -0.433 -14.959 -2.108 1.00 0.00 S ATOM 0 H CYS A 16 0.309 -16.029 0.025 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.814 -18.533 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.898 -16.820 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.019 -16.308 -0.891 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.292 -14.009 -2.331 1.00 0.00 H new ATOM 217 N ARG A 17 0.254 -17.937 -3.632 1.00 0.00 N ATOM 218 CA ARG A 17 1.200 -18.179 -4.760 1.00 0.00 C ATOM 219 C ARG A 17 0.720 -17.452 -6.021 1.00 0.00 C ATOM 220 O ARG A 17 0.940 -17.899 -7.129 1.00 0.00 O ATOM 221 CB ARG A 17 1.190 -19.696 -4.970 1.00 0.00 C ATOM 222 CG ARG A 17 -0.217 -20.156 -5.362 1.00 0.00 C ATOM 223 CD ARG A 17 -0.298 -20.322 -6.883 1.00 0.00 C ATOM 224 NE ARG A 17 -0.706 -21.739 -7.096 1.00 0.00 N ATOM 225 CZ ARG A 17 -1.255 -22.098 -8.225 1.00 0.00 C ATOM 226 NH1 ARG A 17 -2.299 -21.456 -8.675 1.00 0.00 N ATOM 227 NH2 ARG A 17 -0.761 -23.097 -8.902 1.00 0.00 N ATOM 0 H ARG A 17 -0.729 -17.869 -3.897 1.00 0.00 H new ATOM 0 HA ARG A 17 2.202 -17.807 -4.546 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.902 -19.969 -5.749 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.507 -20.201 -4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.452 -21.100 -4.870 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.955 -19.428 -5.026 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.023 -19.633 -7.317 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.662 -20.113 -7.354 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.556 -22.429 -6.360 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.685 -20.675 -8.145 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.729 -21.736 -9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.054 -23.598 -8.550 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.190 -23.377 -9.784 1.00 0.00 H new ATOM 241 N TYR A 18 0.065 -16.333 -5.857 1.00 0.00 N ATOM 242 CA TYR A 18 -0.432 -15.573 -7.042 1.00 0.00 C ATOM 243 C TYR A 18 0.353 -14.263 -7.196 1.00 0.00 C ATOM 244 O TYR A 18 1.508 -14.177 -6.827 1.00 0.00 O ATOM 245 CB TYR A 18 -1.906 -15.294 -6.740 1.00 0.00 C ATOM 246 CG TYR A 18 -2.680 -16.590 -6.764 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.978 -17.203 -7.987 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.099 -17.180 -5.566 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.696 -18.405 -8.012 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.817 -18.382 -5.590 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.115 -18.994 -6.814 1.00 0.00 C ATOM 252 OH TYR A 18 -4.824 -20.178 -6.837 1.00 0.00 O ATOM 0 H TYR A 18 -0.148 -15.912 -4.953 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.308 -16.124 -7.974 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.004 -14.818 -5.765 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.314 -14.601 -7.476 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.654 -16.749 -8.912 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.868 -16.708 -4.622 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.926 -18.877 -8.956 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.141 -18.837 -4.665 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.036 -20.450 -5.920 1.00 0.00 H new ATOM 262 N LYS A 19 -0.263 -13.246 -7.742 1.00 0.00 N ATOM 263 CA LYS A 19 0.450 -11.947 -7.923 1.00 0.00 C ATOM 264 C LYS A 19 0.120 -10.995 -6.770 1.00 0.00 C ATOM 265 O LYS A 19 -0.945 -10.410 -6.723 1.00 0.00 O ATOM 266 CB LYS A 19 -0.080 -11.388 -9.246 1.00 0.00 C ATOM 267 CG LYS A 19 0.196 -12.385 -10.376 1.00 0.00 C ATOM 268 CD LYS A 19 1.347 -11.874 -11.246 1.00 0.00 C ATOM 269 CE LYS A 19 1.593 -12.856 -12.394 1.00 0.00 C ATOM 270 NZ LYS A 19 2.340 -12.071 -13.417 1.00 0.00 N ATOM 0 H LYS A 19 -1.229 -13.259 -8.070 1.00 0.00 H new ATOM 0 HA LYS A 19 1.533 -12.069 -7.933 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.151 -11.198 -9.169 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.398 -10.433 -9.466 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.447 -13.361 -9.960 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.700 -12.519 -10.983 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.107 -10.887 -11.642 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.250 -11.766 -10.646 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.169 -13.718 -12.059 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.654 -13.237 -12.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.546 -12.677 -14.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.764 -11.260 -13.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.232 -11.727 -13.008 1.00 0.00 H new ATOM 284 N CYS A 20 1.027 -10.834 -5.844 1.00 0.00 N ATOM 285 CA CYS A 20 0.765 -9.917 -4.697 1.00 0.00 C ATOM 286 C CYS A 20 1.195 -8.492 -5.052 1.00 0.00 C ATOM 287 O CYS A 20 2.156 -8.281 -5.766 1.00 0.00 O ATOM 288 CB CYS A 20 1.602 -10.468 -3.540 1.00 0.00 C ATOM 289 SG CYS A 20 1.026 -12.130 -3.118 1.00 0.00 S ATOM 0 H CYS A 20 1.936 -11.297 -5.832 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.293 -9.871 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.655 -10.497 -3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.520 -9.812 -2.673 1.00 0.00 H new ATOM 0 HG CYS A 20 1.414 -12.431 -1.914 1.00 0.00 H new ATOM 294 N ARG A 21 0.485 -7.517 -4.558 1.00 0.00 N ATOM 295 CA ARG A 21 0.828 -6.097 -4.855 1.00 0.00 C ATOM 296 C ARG A 21 0.158 -5.203 -3.822 1.00 0.00 C ATOM 297 O ARG A 21 -0.604 -5.666 -2.999 1.00 0.00 O ATOM 298 CB ARG A 21 0.266 -5.832 -6.247 1.00 0.00 C ATOM 299 CG ARG A 21 1.225 -4.928 -7.023 1.00 0.00 C ATOM 300 CD ARG A 21 2.193 -5.789 -7.839 1.00 0.00 C ATOM 301 NE ARG A 21 3.499 -5.075 -7.769 1.00 0.00 N ATOM 302 CZ ARG A 21 4.567 -5.617 -8.291 1.00 0.00 C ATOM 303 NH1 ARG A 21 4.703 -5.669 -9.587 1.00 0.00 N ATOM 304 NH2 ARG A 21 5.496 -6.104 -7.516 1.00 0.00 N ATOM 0 H ARG A 21 -0.327 -7.644 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 21 1.899 -5.900 -4.819 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.126 -6.773 -6.779 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.714 -5.360 -6.171 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.664 -4.267 -7.684 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.780 -4.292 -6.333 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.271 -6.795 -7.426 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.855 -5.893 -8.870 1.00 0.00 H new ATOM 0 HE ARG A 21 3.559 -4.164 -7.314 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.976 -5.287 -10.192 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.536 -6.092 -9.996 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.389 -6.062 -6.503 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.330 -6.527 -7.923 1.00 0.00 H new ATOM 318 N ALA A 22 0.434 -3.935 -3.844 1.00 0.00 N ATOM 319 CA ALA A 22 -0.193 -3.037 -2.841 1.00 0.00 C ATOM 320 C ALA A 22 -0.772 -1.797 -3.517 1.00 0.00 C ATOM 321 O ALA A 22 -0.331 -1.386 -4.572 1.00 0.00 O ATOM 322 CB ALA A 22 0.945 -2.673 -1.897 1.00 0.00 C ATOM 0 H ALA A 22 1.062 -3.482 -4.508 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.025 -3.507 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.573 -2.008 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.343 -3.579 -1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.735 -2.171 -2.456 1.00 0.00 H new ATOM 328 N GLU A 23 -1.768 -1.205 -2.917 1.00 0.00 N ATOM 329 CA GLU A 23 -2.393 0.005 -3.525 1.00 0.00 C ATOM 330 C GLU A 23 -3.090 0.845 -2.453 1.00 0.00 C ATOM 331 O GLU A 23 -3.155 0.467 -1.297 1.00 0.00 O ATOM 332 CB GLU A 23 -3.413 -0.542 -4.528 1.00 0.00 C ATOM 333 CG GLU A 23 -4.397 -1.472 -3.810 1.00 0.00 C ATOM 334 CD GLU A 23 -5.801 -1.280 -4.388 1.00 0.00 C ATOM 335 OE1 GLU A 23 -6.470 -0.350 -3.970 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.181 -2.066 -5.240 1.00 0.00 O ATOM 0 H GLU A 23 -2.176 -1.506 -2.032 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.657 0.654 -4.000 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.952 0.281 -4.998 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.901 -1.083 -5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.084 -2.509 -3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.401 -1.259 -2.741 1.00 0.00 H new ATOM 343 N GLN A 24 -3.612 1.981 -2.831 1.00 0.00 N ATOM 344 CA GLN A 24 -4.308 2.850 -1.849 1.00 0.00 C ATOM 345 C GLN A 24 -5.785 2.470 -1.765 1.00 0.00 C ATOM 346 O GLN A 24 -6.588 2.873 -2.585 1.00 0.00 O ATOM 347 CB GLN A 24 -4.144 4.272 -2.387 1.00 0.00 C ATOM 348 CG GLN A 24 -4.548 5.275 -1.305 1.00 0.00 C ATOM 349 CD GLN A 24 -4.010 6.661 -1.664 1.00 0.00 C ATOM 350 OE1 GLN A 24 -3.360 7.300 -0.862 1.00 0.00 O ATOM 351 NE2 GLN A 24 -4.257 7.155 -2.847 1.00 0.00 N ATOM 0 H GLN A 24 -3.584 2.343 -3.784 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.898 2.750 -0.844 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.110 4.442 -2.688 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.761 4.410 -3.275 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.634 5.308 -1.212 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.155 4.960 -0.338 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.803 6.618 -3.520 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.904 8.078 -3.098 1.00 0.00 H new ATOM 360 N VAL A 25 -6.147 1.695 -0.782 1.00 0.00 N ATOM 361 CA VAL A 25 -7.572 1.281 -0.640 1.00 0.00 C ATOM 362 C VAL A 25 -8.408 2.439 -0.072 1.00 0.00 C ATOM 363 O VAL A 25 -8.101 2.956 0.984 1.00 0.00 O ATOM 364 CB VAL A 25 -7.543 0.103 0.336 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.976 0.557 1.685 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.963 -0.428 0.532 1.00 0.00 C ATOM 0 H VAL A 25 -5.517 1.329 -0.068 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.023 1.008 -1.594 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.909 -0.685 -0.071 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.958 -0.287 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.962 0.933 1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.603 1.348 2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.945 -1.267 1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.595 0.363 0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.363 -0.759 -0.426 1.00 0.00 H new ATOM 376 N PRO A 26 -9.441 2.813 -0.789 1.00 0.00 N ATOM 377 CA PRO A 26 -10.314 3.922 -0.333 1.00 0.00 C ATOM 378 C PRO A 26 -11.192 3.465 0.836 1.00 0.00 C ATOM 379 O PRO A 26 -11.808 2.418 0.790 1.00 0.00 O ATOM 380 CB PRO A 26 -11.165 4.238 -1.560 1.00 0.00 C ATOM 381 CG PRO A 26 -11.179 2.976 -2.360 1.00 0.00 C ATOM 382 CD PRO A 26 -9.889 2.251 -2.072 1.00 0.00 C ATOM 0 HA PRO A 26 -9.755 4.786 0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.174 4.535 -1.274 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.740 5.063 -2.132 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.036 2.359 -2.090 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.267 3.196 -3.424 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -10.044 1.174 -2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.154 2.418 -2.859 1.00 0.00 H new ATOM 390 N VAL A 27 -11.255 4.245 1.882 1.00 0.00 N ATOM 391 CA VAL A 27 -12.095 3.860 3.053 1.00 0.00 C ATOM 392 C VAL A 27 -13.021 5.019 3.441 1.00 0.00 C ATOM 393 O VAL A 27 -14.204 4.998 3.163 1.00 0.00 O ATOM 394 CB VAL A 27 -11.096 3.557 4.172 1.00 0.00 C ATOM 395 CG1 VAL A 27 -11.851 3.207 5.456 1.00 0.00 C ATOM 396 CG2 VAL A 27 -10.218 2.371 3.762 1.00 0.00 C ATOM 0 H VAL A 27 -10.761 5.132 1.976 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.737 3.004 2.844 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.472 4.434 4.346 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.137 2.992 6.251 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.478 4.048 5.750 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.476 2.331 5.283 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.506 2.153 4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.845 1.497 3.588 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.677 2.617 2.848 1.00 0.00 H new ATOM 406 N GLU A 28 -12.493 6.029 4.083 1.00 0.00 N ATOM 407 CA GLU A 28 -13.342 7.184 4.489 1.00 0.00 C ATOM 408 C GLU A 28 -13.740 8.009 3.261 1.00 0.00 C ATOM 409 O GLU A 28 -13.043 8.035 2.265 1.00 0.00 O ATOM 410 CB GLU A 28 -12.466 8.012 5.430 1.00 0.00 C ATOM 411 CG GLU A 28 -12.372 7.310 6.788 1.00 0.00 C ATOM 412 CD GLU A 28 -13.554 7.731 7.663 1.00 0.00 C ATOM 413 OE1 GLU A 28 -13.775 8.924 7.793 1.00 0.00 O ATOM 414 OE2 GLU A 28 -14.219 6.853 8.187 1.00 0.00 O ATOM 0 H GLU A 28 -11.509 6.102 4.343 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.267 6.865 4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.471 8.136 5.003 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.887 9.010 5.553 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.374 6.229 6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.433 7.567 7.278 1.00 0.00 H new ATOM 421 N GLY A 29 -14.860 8.681 3.325 1.00 0.00 N ATOM 422 CA GLY A 29 -15.309 9.501 2.167 1.00 0.00 C ATOM 423 C GLY A 29 -14.404 10.726 2.018 1.00 0.00 C ATOM 424 O GLY A 29 -13.293 10.632 1.531 1.00 0.00 O ATOM 0 H GLY A 29 -15.483 8.696 4.133 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -15.282 8.905 1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -16.342 9.816 2.312 1.00 0.00 H new ATOM 428 N ASN A 30 -14.869 11.876 2.434 1.00 0.00 N ATOM 429 CA ASN A 30 -14.035 13.105 2.316 1.00 0.00 C ATOM 430 C ASN A 30 -14.651 14.257 3.119 1.00 0.00 C ATOM 431 O ASN A 30 -14.463 15.413 2.797 1.00 0.00 O ATOM 432 CB ASN A 30 -14.027 13.439 0.824 1.00 0.00 C ATOM 433 CG ASN A 30 -12.706 12.985 0.202 1.00 0.00 C ATOM 434 OD1 ASN A 30 -11.667 13.068 0.827 1.00 0.00 O ATOM 435 ND2 ASN A 30 -12.701 12.503 -1.011 1.00 0.00 N ATOM 0 H ASN A 30 -15.790 12.015 2.850 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.029 12.953 2.708 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.863 12.947 0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.158 14.512 0.681 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.825 12.196 -1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -13.573 12.433 -1.536 1.00 0.00 H new ATOM 442 N ASP A 31 -15.385 13.953 4.158 1.00 0.00 N ATOM 443 CA ASP A 31 -16.007 15.034 4.970 1.00 0.00 C ATOM 444 C ASP A 31 -14.986 15.629 5.952 1.00 0.00 C ATOM 445 O ASP A 31 -14.735 16.817 5.930 1.00 0.00 O ATOM 446 CB ASP A 31 -17.162 14.365 5.720 1.00 0.00 C ATOM 447 CG ASP A 31 -18.492 14.745 5.065 1.00 0.00 C ATOM 448 OD1 ASP A 31 -18.682 14.399 3.911 1.00 0.00 O ATOM 449 OD2 ASP A 31 -19.296 15.377 5.730 1.00 0.00 O ATOM 0 H ASP A 31 -15.579 13.004 4.477 1.00 0.00 H new ATOM 0 HA ASP A 31 -16.356 15.859 4.350 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -17.037 13.282 5.709 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -17.158 14.676 6.765 1.00 0.00 H new ATOM 454 N PRO A 32 -14.425 14.786 6.786 1.00 0.00 N ATOM 455 CA PRO A 32 -13.425 15.258 7.775 1.00 0.00 C ATOM 456 C PRO A 32 -12.073 15.493 7.094 1.00 0.00 C ATOM 457 O PRO A 32 -11.983 15.567 5.884 1.00 0.00 O ATOM 458 CB PRO A 32 -13.332 14.105 8.769 1.00 0.00 C ATOM 459 CG PRO A 32 -13.746 12.888 8.001 1.00 0.00 C ATOM 460 CD PRO A 32 -14.662 13.339 6.891 1.00 0.00 C ATOM 0 HA PRO A 32 -13.701 16.202 8.246 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -12.318 14.000 9.156 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -13.985 14.271 9.626 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.874 12.377 7.594 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.255 12.178 8.653 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -14.432 12.830 5.955 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -15.705 13.123 7.124 1.00 0.00 H new ATOM 468 N ILE A 33 -11.021 15.604 7.863 1.00 0.00 N ATOM 469 CA ILE A 33 -9.668 15.826 7.260 1.00 0.00 C ATOM 470 C ILE A 33 -9.385 14.762 6.197 1.00 0.00 C ATOM 471 O ILE A 33 -9.042 13.640 6.509 1.00 0.00 O ATOM 472 CB ILE A 33 -8.674 15.694 8.424 1.00 0.00 C ATOM 473 CG1 ILE A 33 -7.244 15.643 7.868 1.00 0.00 C ATOM 474 CG2 ILE A 33 -8.957 14.410 9.212 1.00 0.00 C ATOM 475 CD1 ILE A 33 -6.321 16.492 8.744 1.00 0.00 C ATOM 0 H ILE A 33 -11.038 15.551 8.881 1.00 0.00 H new ATOM 0 HA ILE A 33 -9.593 16.798 6.773 1.00 0.00 H new ATOM 0 HB ILE A 33 -8.783 16.553 9.087 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -6.890 14.612 7.842 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -7.229 16.012 6.842 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -8.248 14.325 10.035 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -9.972 14.443 9.609 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -8.853 13.548 8.553 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.307 16.454 8.347 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.671 17.524 8.748 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.327 16.103 9.762 1.00 0.00 H new ATOM 487 N ASN A 34 -9.527 15.107 4.942 1.00 0.00 N ATOM 488 CA ASN A 34 -9.270 14.116 3.854 1.00 0.00 C ATOM 489 C ASN A 34 -10.042 12.819 4.133 1.00 0.00 C ATOM 490 O ASN A 34 -11.202 12.700 3.791 1.00 0.00 O ATOM 491 CB ASN A 34 -7.757 13.881 3.876 1.00 0.00 C ATOM 492 CG ASN A 34 -7.046 15.064 3.218 1.00 0.00 C ATOM 493 OD1 ASN A 34 -7.138 16.181 3.688 1.00 0.00 O ATOM 494 ND2 ASN A 34 -6.333 14.866 2.143 1.00 0.00 N ATOM 0 H ASN A 34 -9.810 16.034 4.624 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.601 14.470 2.878 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.412 13.762 4.903 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.514 12.958 3.349 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.853 15.648 1.698 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.255 13.929 1.748 1.00 0.00 H new ATOM 501 N SER A 35 -9.420 11.849 4.760 1.00 0.00 N ATOM 502 CA SER A 35 -10.134 10.572 5.065 1.00 0.00 C ATOM 503 C SER A 35 -9.178 9.571 5.733 1.00 0.00 C ATOM 504 O SER A 35 -9.060 9.535 6.942 1.00 0.00 O ATOM 505 CB SER A 35 -10.625 10.053 3.714 1.00 0.00 C ATOM 506 OG SER A 35 -12.035 10.214 3.636 1.00 0.00 O ATOM 0 H SER A 35 -8.450 11.888 5.073 1.00 0.00 H new ATOM 0 HA SER A 35 -10.961 10.717 5.760 1.00 0.00 H new ATOM 0 HB2 SER A 35 -10.139 10.597 2.904 1.00 0.00 H new ATOM 0 HB3 SER A 35 -10.360 9.002 3.596 1.00 0.00 H new ATOM 0 HG SER A 35 -12.297 10.353 2.702 1.00 0.00 H new ATOM 512 N ALA A 36 -8.495 8.760 4.958 1.00 0.00 N ATOM 513 CA ALA A 36 -7.545 7.759 5.540 1.00 0.00 C ATOM 514 C ALA A 36 -7.085 6.796 4.445 1.00 0.00 C ATOM 515 O ALA A 36 -7.029 5.598 4.640 1.00 0.00 O ATOM 516 CB ALA A 36 -8.337 7.000 6.608 1.00 0.00 C ATOM 0 H ALA A 36 -8.556 8.749 3.940 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.660 8.234 5.963 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.696 6.251 7.073 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -8.687 7.699 7.367 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.193 6.509 6.146 1.00 0.00 H new ATOM 522 N TYR A 37 -6.769 7.314 3.291 1.00 0.00 N ATOM 523 CA TYR A 37 -6.325 6.435 2.170 1.00 0.00 C ATOM 524 C TYR A 37 -4.886 5.960 2.395 1.00 0.00 C ATOM 525 O TYR A 37 -3.942 6.563 1.922 1.00 0.00 O ATOM 526 CB TYR A 37 -6.410 7.314 0.918 1.00 0.00 C ATOM 527 CG TYR A 37 -7.827 7.815 0.733 1.00 0.00 C ATOM 528 CD1 TYR A 37 -8.912 6.947 0.910 1.00 0.00 C ATOM 529 CD2 TYR A 37 -8.053 9.151 0.379 1.00 0.00 C ATOM 530 CE1 TYR A 37 -10.220 7.415 0.735 1.00 0.00 C ATOM 531 CE2 TYR A 37 -9.361 9.618 0.203 1.00 0.00 C ATOM 532 CZ TYR A 37 -10.445 8.749 0.381 1.00 0.00 C ATOM 533 OH TYR A 37 -11.734 9.211 0.207 1.00 0.00 O ATOM 0 H TYR A 37 -6.799 8.310 3.074 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.941 5.540 2.085 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.726 8.158 1.009 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.099 6.745 0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.740 5.916 1.182 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.218 9.822 0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -11.056 6.745 0.874 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.534 10.648 -0.070 1.00 0.00 H new ATOM 0 HH TYR A 37 -12.168 9.306 1.080 1.00 0.00 H new ATOM 543 N HIS A 38 -4.713 4.879 3.108 1.00 0.00 N ATOM 544 CA HIS A 38 -3.340 4.358 3.360 1.00 0.00 C ATOM 545 C HIS A 38 -2.939 3.369 2.265 1.00 0.00 C ATOM 546 O HIS A 38 -3.543 3.313 1.214 1.00 0.00 O ATOM 547 CB HIS A 38 -3.419 3.650 4.714 1.00 0.00 C ATOM 548 CG HIS A 38 -4.527 2.630 4.711 1.00 0.00 C ATOM 549 ND1 HIS A 38 -4.383 1.382 4.124 1.00 0.00 N ATOM 550 CD2 HIS A 38 -5.799 2.657 5.227 1.00 0.00 C ATOM 551 CE1 HIS A 38 -5.539 0.715 4.301 1.00 0.00 C ATOM 552 NE2 HIS A 38 -6.436 1.447 4.967 1.00 0.00 N ATOM 0 H HIS A 38 -5.466 4.334 3.527 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.595 5.154 3.360 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.469 3.163 4.932 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.592 4.381 5.504 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -6.239 3.491 5.755 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.719 -0.290 3.948 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.384 1.177 5.229 1.00 0.00 H new ATOM 560 N TYR A 39 -1.924 2.588 2.511 1.00 0.00 N ATOM 561 CA TYR A 39 -1.476 1.595 1.490 1.00 0.00 C ATOM 562 C TYR A 39 -1.388 0.201 2.118 1.00 0.00 C ATOM 563 O TYR A 39 -0.919 0.040 3.227 1.00 0.00 O ATOM 564 CB TYR A 39 -0.089 2.073 1.052 1.00 0.00 C ATOM 565 CG TYR A 39 -0.185 2.749 -0.295 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.759 4.023 -0.400 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.299 2.104 -1.439 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.846 4.651 -1.649 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.211 2.731 -2.688 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.362 4.004 -2.792 1.00 0.00 C ATOM 571 OH TYR A 39 -0.448 4.623 -4.024 1.00 0.00 O ATOM 0 H TYR A 39 -1.383 2.593 3.376 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.166 1.525 0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.317 2.766 1.789 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.597 1.228 0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.134 4.521 0.482 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.741 1.122 -1.358 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.286 5.634 -1.730 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.585 2.233 -3.570 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.065 4.038 -4.711 1.00 0.00 H new ATOM 581 N ARG A 40 -1.841 -0.807 1.420 1.00 0.00 N ATOM 582 CA ARG A 40 -1.786 -2.189 1.984 1.00 0.00 C ATOM 583 C ARG A 40 -1.357 -3.195 0.911 1.00 0.00 C ATOM 584 O ARG A 40 -1.519 -2.964 -0.272 1.00 0.00 O ATOM 585 CB ARG A 40 -3.211 -2.483 2.461 1.00 0.00 C ATOM 586 CG ARG A 40 -4.217 -2.122 1.363 1.00 0.00 C ATOM 587 CD ARG A 40 -5.487 -2.958 1.537 1.00 0.00 C ATOM 588 NE ARG A 40 -6.003 -3.171 0.156 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.101 -3.853 -0.031 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.306 -4.955 0.637 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.994 -3.434 -0.885 1.00 0.00 N ATOM 0 H ARG A 40 -2.246 -0.734 0.487 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.060 -2.270 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.306 -3.537 2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.426 -1.912 3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.459 -1.060 1.412 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.781 -2.305 0.381 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.270 -3.907 2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.219 -2.439 2.156 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.499 -2.785 -0.643 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.609 -5.284 1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.163 -5.488 0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.835 -2.573 -1.408 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.851 -3.968 -1.030 1.00 0.00 H new ATOM 605 N CYS A 41 -0.808 -4.312 1.324 1.00 0.00 N ATOM 606 CA CYS A 41 -0.362 -5.346 0.348 1.00 0.00 C ATOM 607 C CYS A 41 -1.476 -6.387 0.165 1.00 0.00 C ATOM 608 O CYS A 41 -1.995 -6.921 1.126 1.00 0.00 O ATOM 609 CB CYS A 41 0.887 -5.995 0.974 1.00 0.00 C ATOM 610 SG CYS A 41 1.801 -4.810 2.003 1.00 0.00 S ATOM 0 H CYS A 41 -0.650 -4.550 2.303 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.139 -4.924 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.590 -6.852 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.538 -6.372 0.185 1.00 0.00 H new ATOM 0 HG CYS A 41 2.838 -4.377 1.349 1.00 0.00 H new ATOM 615 N VAL A 42 -1.865 -6.663 -1.056 1.00 0.00 N ATOM 616 CA VAL A 42 -2.958 -7.640 -1.291 1.00 0.00 C ATOM 617 C VAL A 42 -2.540 -8.700 -2.317 1.00 0.00 C ATOM 618 O VAL A 42 -1.663 -8.481 -3.131 1.00 0.00 O ATOM 619 CB VAL A 42 -4.095 -6.793 -1.851 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.611 -5.841 -0.773 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.595 -5.982 -3.052 1.00 0.00 C ATOM 0 H VAL A 42 -1.467 -6.249 -1.899 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.230 -8.180 -0.384 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.904 -7.450 -2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.423 -5.238 -1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.976 -6.417 0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.802 -5.187 -0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.411 -5.378 -3.449 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.781 -5.329 -2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.237 -6.661 -3.826 1.00 0.00 H new ATOM 631 N CYS A 43 -3.174 -9.843 -2.288 1.00 0.00 N ATOM 632 CA CYS A 43 -2.841 -10.917 -3.257 1.00 0.00 C ATOM 633 C CYS A 43 -4.024 -11.155 -4.201 1.00 0.00 C ATOM 634 O CYS A 43 -5.123 -11.441 -3.770 1.00 0.00 O ATOM 635 CB CYS A 43 -2.578 -12.155 -2.403 1.00 0.00 C ATOM 636 SG CYS A 43 -2.064 -13.526 -3.466 1.00 0.00 S ATOM 0 H CYS A 43 -3.915 -10.076 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.982 -10.664 -3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.804 -11.943 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.478 -12.427 -1.851 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.828 -13.835 -3.208 1.00 0.00 H new ATOM 641 N HIS A 44 -3.809 -11.033 -5.485 1.00 0.00 N ATOM 642 CA HIS A 44 -4.926 -11.249 -6.453 1.00 0.00 C ATOM 643 C HIS A 44 -4.472 -12.122 -7.621 1.00 0.00 C ATOM 644 O HIS A 44 -3.315 -12.476 -7.739 1.00 0.00 O ATOM 645 CB HIS A 44 -5.328 -9.858 -6.959 1.00 0.00 C ATOM 646 CG HIS A 44 -4.112 -8.982 -7.107 1.00 0.00 C ATOM 647 ND1 HIS A 44 -3.178 -9.180 -8.110 1.00 0.00 N ATOM 648 CD2 HIS A 44 -3.666 -7.902 -6.387 1.00 0.00 C ATOM 649 CE1 HIS A 44 -2.225 -8.240 -7.968 1.00 0.00 C ATOM 650 NE2 HIS A 44 -2.473 -7.435 -6.932 1.00 0.00 N ATOM 0 H HIS A 44 -2.911 -10.794 -5.905 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.762 -11.761 -5.976 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -5.839 -9.946 -7.918 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.031 -9.400 -6.264 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.207 -9.906 -8.826 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.165 -7.479 -5.528 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.364 -8.148 -8.614 1.00 0.00 H new ATOM 658 N ARG A 45 -5.385 -12.468 -8.486 1.00 0.00 N ATOM 659 CA ARG A 45 -5.035 -13.317 -9.658 1.00 0.00 C ATOM 660 C ARG A 45 -6.187 -13.326 -10.666 1.00 0.00 C ATOM 661 O ARG A 45 -5.922 -13.554 -11.836 1.00 0.00 O ATOM 662 CB ARG A 45 -4.807 -14.719 -9.088 1.00 0.00 C ATOM 663 CG ARG A 45 -6.061 -15.188 -8.342 1.00 0.00 C ATOM 664 CD ARG A 45 -6.802 -16.228 -9.186 1.00 0.00 C ATOM 665 NE ARG A 45 -7.793 -16.840 -8.257 1.00 0.00 N ATOM 666 CZ ARG A 45 -7.663 -18.087 -7.895 1.00 0.00 C ATOM 667 NH1 ARG A 45 -7.568 -19.023 -8.799 1.00 0.00 N ATOM 668 NH2 ARG A 45 -7.629 -18.398 -6.628 1.00 0.00 N ATOM 669 OXT ARG A 45 -7.312 -13.103 -10.252 1.00 0.00 O ATOM 0 H ARG A 45 -6.367 -12.196 -8.430 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.155 -12.948 -10.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.571 -15.415 -9.893 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.952 -14.712 -8.412 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.784 -15.617 -7.379 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.713 -14.339 -8.137 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.295 -15.765 -10.040 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.116 -16.977 -9.582 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.572 -16.285 -7.904 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.595 -18.780 -9.789 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.466 -19.997 -8.515 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.704 -17.667 -5.921 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.527 -19.373 -6.345 1.00 0.00 H new