USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 339 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 152 CYS SG : rot -140:sc= -1.42 USER MOD Set 1.2: A 155 CYS SG : rot 141:sc= 1.38 USER MOD Set 1.3: A 173 HIS : no HD1:sc= -7.6! C(o=-10!,f=-14!) USER MOD Set 1.4: A 176 CYS SG : rot -172:sc= -2.52! USER MOD Set 2.1: A 139 HIS : no HD1:sc= -0.966 K(o=0.3,f=-1.3!) USER MOD Set 2.2: A 165 CYS SG : rot 169:sc= -0.873 USER MOD Set 2.3: A 167 THR OG1 : rot 102:sc= 1.26 USER MOD Set 2.4: A 168 CYS SG : rot -60:sc= 0.88 USER MOD Single : A 140 ASN : amide:sc= 0.0573 K(o=0.057,f=-4.3!) USER MOD Single : A 144 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 145 THR OG1 : rot 180:sc= -0.473 USER MOD Single : A 148 LYS NZ :NH3+ 172:sc= -0.108 (180deg=-0.193) USER MOD Single : A 156 GLN : amide:sc= -0.125 X(o=-0.13,f=0) USER MOD Single : A 157 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 161 ASN : amide:sc= -1.83 K(o=-1.8,f=-9.5!) USER MOD Single : A 166 GLN : amide:sc=-0.00848 X(o=-0.0085,f=0) USER MOD Single : A 170 TYR OH : rot 180:sc= 0 USER MOD Single : A 171 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 HIS : no HD1:sc= -0.0666 X(o=-0.067,f=-0.4) USER MOD Single : A 177 SER OG : rot 40:sc= 1.24 USER MOD Single : A 178 THR OG1 : rot 180:sc= 0.0013 USER MOD Single : A 179 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0188) USER MOD ----------------------------------------------------------------- ATOM 50 N HIS A 139 -0.695 -10.699 -2.475 1.00 0.00 N ATOM 51 CA HIS A 139 -0.490 -9.237 -2.220 1.00 0.00 C ATOM 52 C HIS A 139 0.769 -9.018 -1.373 1.00 0.00 C ATOM 53 O HIS A 139 1.412 -9.958 -0.943 1.00 0.00 O ATOM 54 CB HIS A 139 -1.718 -8.664 -1.501 1.00 0.00 C ATOM 55 CG HIS A 139 -2.144 -7.354 -2.128 1.00 0.00 C ATOM 56 ND1 HIS A 139 -1.594 -6.857 -3.332 1.00 0.00 N ATOM 57 CD2 HIS A 139 -3.067 -6.421 -1.727 1.00 0.00 C ATOM 58 CE1 HIS A 139 -2.207 -5.683 -3.572 1.00 0.00 C ATOM 59 NE2 HIS A 139 -3.103 -5.387 -2.625 1.00 0.00 N ATOM 0 HA HIS A 139 -0.360 -8.723 -3.172 1.00 0.00 H new ATOM 0 HB2 HIS A 139 -2.539 -9.379 -1.548 1.00 0.00 H new ATOM 0 HB3 HIS A 139 -1.489 -8.510 -0.446 1.00 0.00 H new ATOM 0 HD2 HIS A 139 -3.674 -6.491 -0.837 1.00 0.00 H new ATOM 0 HE1 HIS A 139 -2.000 -5.056 -4.427 1.00 0.00 H new ATOM 0 HE2 HIS A 139 -3.695 -4.557 -2.580 1.00 0.00 H new ATOM 67 N ASN A 140 1.128 -7.782 -1.151 1.00 0.00 N ATOM 68 CA ASN A 140 2.349 -7.480 -0.355 1.00 0.00 C ATOM 69 C ASN A 140 2.257 -6.053 0.187 1.00 0.00 C ATOM 70 O ASN A 140 1.536 -5.228 -0.343 1.00 0.00 O ATOM 71 CB ASN A 140 3.581 -7.609 -1.259 1.00 0.00 C ATOM 72 CG ASN A 140 4.730 -8.247 -0.475 1.00 0.00 C ATOM 73 OD1 ASN A 140 4.933 -7.942 0.683 1.00 0.00 O ATOM 74 ND2 ASN A 140 5.497 -9.125 -1.063 1.00 0.00 N ATOM 0 H ASN A 140 0.623 -6.964 -1.490 1.00 0.00 H new ATOM 0 HA ASN A 140 2.432 -8.179 0.477 1.00 0.00 H new ATOM 0 HB2 ASN A 140 3.342 -8.217 -2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 140 3.879 -6.627 -1.626 1.00 0.00 H new ATOM 0 HD21 ASN A 140 6.267 -9.555 -0.550 1.00 0.00 H new ATOM 0 HD22 ASN A 140 5.326 -9.381 -2.035 1.00 0.00 H new ATOM 81 N PHE A 141 2.987 -5.755 1.229 1.00 0.00 N ATOM 82 CA PHE A 141 2.949 -4.379 1.801 1.00 0.00 C ATOM 83 C PHE A 141 4.303 -4.049 2.429 1.00 0.00 C ATOM 84 O PHE A 141 4.557 -4.363 3.577 1.00 0.00 O ATOM 85 CB PHE A 141 1.858 -4.295 2.869 1.00 0.00 C ATOM 86 CG PHE A 141 0.528 -4.696 2.276 1.00 0.00 C ATOM 87 CD1 PHE A 141 -0.123 -3.852 1.367 1.00 0.00 C ATOM 88 CD2 PHE A 141 -0.063 -5.911 2.647 1.00 0.00 C ATOM 89 CE1 PHE A 141 -1.360 -4.223 0.830 1.00 0.00 C ATOM 90 CE2 PHE A 141 -1.301 -6.280 2.109 1.00 0.00 C ATOM 91 CZ PHE A 141 -1.950 -5.436 1.202 1.00 0.00 C ATOM 0 H PHE A 141 3.608 -6.406 1.709 1.00 0.00 H new ATOM 0 HA PHE A 141 2.732 -3.665 1.007 1.00 0.00 H new ATOM 0 HB2 PHE A 141 2.105 -4.948 3.706 1.00 0.00 H new ATOM 0 HB3 PHE A 141 1.800 -3.280 3.263 1.00 0.00 H new ATOM 0 HD1 PHE A 141 0.330 -2.915 1.081 1.00 0.00 H new ATOM 0 HD2 PHE A 141 0.437 -6.563 3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 141 -1.860 -3.573 0.128 1.00 0.00 H new ATOM 0 HE2 PHE A 141 -1.756 -7.217 2.394 1.00 0.00 H new ATOM 0 HZ PHE A 141 -2.906 -5.721 0.789 1.00 0.00 H new ATOM 101 N ALA A 142 5.169 -3.412 1.685 1.00 0.00 N ATOM 102 CA ALA A 142 6.511 -3.050 2.227 1.00 0.00 C ATOM 103 C ALA A 142 6.665 -1.528 2.202 1.00 0.00 C ATOM 104 O ALA A 142 6.569 -0.906 1.161 1.00 0.00 O ATOM 105 CB ALA A 142 7.603 -3.690 1.368 1.00 0.00 C ATOM 0 H ALA A 142 5.003 -3.126 0.720 1.00 0.00 H new ATOM 0 HA ALA A 142 6.603 -3.413 3.251 1.00 0.00 H new ATOM 0 HB1 ALA A 142 8.582 -3.424 1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 142 7.488 -4.774 1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 142 7.518 -3.329 0.343 1.00 0.00 H new ATOM 111 N ARG A 143 6.895 -0.927 3.341 1.00 0.00 N ATOM 112 CA ARG A 143 7.048 0.557 3.393 1.00 0.00 C ATOM 113 C ARG A 143 8.252 0.984 2.550 1.00 0.00 C ATOM 114 O ARG A 143 9.380 0.626 2.835 1.00 0.00 O ATOM 115 CB ARG A 143 7.261 1.001 4.843 1.00 0.00 C ATOM 116 CG ARG A 143 8.453 0.250 5.450 1.00 0.00 C ATOM 117 CD ARG A 143 8.140 -0.125 6.901 1.00 0.00 C ATOM 118 NE ARG A 143 9.388 -0.052 7.713 1.00 0.00 N ATOM 119 CZ ARG A 143 9.996 -1.149 8.073 1.00 0.00 C ATOM 120 NH1 ARG A 143 9.491 -1.896 9.017 1.00 0.00 N ATOM 121 NH2 ARG A 143 11.110 -1.499 7.489 1.00 0.00 N ATOM 0 H ARG A 143 6.984 -1.402 4.239 1.00 0.00 H new ATOM 0 HA ARG A 143 6.146 1.023 2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 143 7.440 2.076 4.881 1.00 0.00 H new ATOM 0 HB3 ARG A 143 6.362 0.807 5.428 1.00 0.00 H new ATOM 0 HG2 ARG A 143 8.664 -0.648 4.869 1.00 0.00 H new ATOM 0 HG3 ARG A 143 9.347 0.873 5.410 1.00 0.00 H new ATOM 0 HD2 ARG A 143 7.388 0.551 7.308 1.00 0.00 H new ATOM 0 HD3 ARG A 143 7.722 -1.131 6.946 1.00 0.00 H new ATOM 0 HE ARG A 143 9.766 0.855 7.987 1.00 0.00 H new ATOM 0 HH11 ARG A 143 8.621 -1.622 9.473 1.00 0.00 H new ATOM 0 HH12 ARG A 143 9.967 -2.753 9.298 1.00 0.00 H new ATOM 0 HH21 ARG A 143 11.505 -0.915 6.752 1.00 0.00 H new ATOM 0 HH22 ARG A 143 11.586 -2.356 7.770 1.00 0.00 H new ATOM 135 N LYS A 144 8.015 1.752 1.520 1.00 0.00 N ATOM 136 CA LYS A 144 9.131 2.221 0.650 1.00 0.00 C ATOM 137 C LYS A 144 8.637 3.388 -0.205 1.00 0.00 C ATOM 138 O LYS A 144 7.450 3.648 -0.281 1.00 0.00 O ATOM 139 CB LYS A 144 9.597 1.076 -0.256 1.00 0.00 C ATOM 140 CG LYS A 144 8.413 0.539 -1.062 1.00 0.00 C ATOM 141 CD LYS A 144 8.605 -0.958 -1.322 1.00 0.00 C ATOM 142 CE LYS A 144 9.820 -1.168 -2.228 1.00 0.00 C ATOM 143 NZ LYS A 144 10.453 -2.479 -1.912 1.00 0.00 N ATOM 0 H LYS A 144 7.089 2.077 1.243 1.00 0.00 H new ATOM 0 HA LYS A 144 9.968 2.546 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 144 10.378 1.428 -0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 144 10.031 0.278 0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 144 7.484 0.708 -0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 144 8.331 1.075 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 144 8.746 -1.486 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 144 7.713 -1.374 -1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 144 9.516 -1.141 -3.274 1.00 0.00 H new ATOM 0 HE3 LYS A 144 10.538 -0.361 -2.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 144 11.279 -2.623 -2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 144 10.756 -2.487 -0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 144 9.766 -3.243 -2.071 1.00 0.00 H new ATOM 157 N THR A 145 9.532 4.092 -0.849 1.00 0.00 N ATOM 158 CA THR A 145 9.107 5.245 -1.697 1.00 0.00 C ATOM 159 C THR A 145 9.432 4.963 -3.159 1.00 0.00 C ATOM 160 O THR A 145 10.128 4.021 -3.489 1.00 0.00 O ATOM 161 CB THR A 145 9.811 6.534 -1.249 1.00 0.00 C ATOM 162 OG1 THR A 145 9.687 7.523 -2.263 1.00 0.00 O ATOM 163 CG2 THR A 145 11.285 6.261 -0.983 1.00 0.00 C ATOM 0 H THR A 145 10.537 3.919 -0.824 1.00 0.00 H new ATOM 0 HA THR A 145 8.031 5.378 -1.585 1.00 0.00 H new ATOM 0 HB THR A 145 9.344 6.891 -0.331 1.00 0.00 H new ATOM 0 HG1 THR A 145 10.135 8.345 -1.975 1.00 0.00 H new ATOM 0 HG21 THR A 145 11.774 7.182 -0.666 1.00 0.00 H new ATOM 0 HG22 THR A 145 11.380 5.511 -0.198 1.00 0.00 H new ATOM 0 HG23 THR A 145 11.757 5.894 -1.894 1.00 0.00 H new ATOM 171 N PHE A 146 8.906 5.770 -4.037 1.00 0.00 N ATOM 172 CA PHE A 146 9.144 5.565 -5.502 1.00 0.00 C ATOM 173 C PHE A 146 10.126 6.615 -6.017 1.00 0.00 C ATOM 174 O PHE A 146 10.067 7.771 -5.639 1.00 0.00 O ATOM 175 CB PHE A 146 7.820 5.690 -6.285 1.00 0.00 C ATOM 176 CG PHE A 146 6.661 5.206 -5.442 1.00 0.00 C ATOM 177 CD1 PHE A 146 6.722 3.950 -4.827 1.00 0.00 C ATOM 178 CD2 PHE A 146 5.541 6.021 -5.261 1.00 0.00 C ATOM 179 CE1 PHE A 146 5.660 3.511 -4.033 1.00 0.00 C ATOM 180 CE2 PHE A 146 4.481 5.582 -4.464 1.00 0.00 C ATOM 181 CZ PHE A 146 4.540 4.325 -3.850 1.00 0.00 C ATOM 0 H PHE A 146 8.317 6.570 -3.806 1.00 0.00 H new ATOM 0 HA PHE A 146 9.556 4.567 -5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 146 7.658 6.728 -6.575 1.00 0.00 H new ATOM 0 HB3 PHE A 146 7.877 5.107 -7.204 1.00 0.00 H new ATOM 0 HD1 PHE A 146 7.589 3.321 -4.966 1.00 0.00 H new ATOM 0 HD2 PHE A 146 5.495 6.989 -5.737 1.00 0.00 H new ATOM 0 HE1 PHE A 146 5.705 2.541 -3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 146 3.616 6.212 -4.321 1.00 0.00 H new ATOM 0 HZ PHE A 146 3.720 3.985 -3.235 1.00 0.00 H new ATOM 191 N LEU A 147 11.020 6.223 -6.888 1.00 0.00 N ATOM 192 CA LEU A 147 12.002 7.195 -7.447 1.00 0.00 C ATOM 193 C LEU A 147 11.265 8.177 -8.361 1.00 0.00 C ATOM 194 O LEU A 147 11.657 9.321 -8.502 1.00 0.00 O ATOM 195 CB LEU A 147 13.065 6.441 -8.253 1.00 0.00 C ATOM 196 CG LEU A 147 14.059 5.781 -7.294 1.00 0.00 C ATOM 197 CD1 LEU A 147 13.363 4.648 -6.536 1.00 0.00 C ATOM 198 CD2 LEU A 147 15.233 5.209 -8.092 1.00 0.00 C ATOM 0 H LEU A 147 11.111 5.269 -7.236 1.00 0.00 H new ATOM 0 HA LEU A 147 12.486 7.740 -6.636 1.00 0.00 H new ATOM 0 HB2 LEU A 147 12.593 5.686 -8.881 1.00 0.00 H new ATOM 0 HB3 LEU A 147 13.587 7.128 -8.919 1.00 0.00 H new ATOM 0 HG LEU A 147 14.425 6.523 -6.585 1.00 0.00 H new ATOM 0 HD11 LEU A 147 14.071 4.178 -5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 147 12.525 5.051 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 147 12.997 3.906 -7.246 1.00 0.00 H new ATOM 0 HD21 LEU A 147 15.942 4.739 -7.410 1.00 0.00 H new ATOM 0 HD22 LEU A 147 14.864 4.467 -8.801 1.00 0.00 H new ATOM 0 HD23 LEU A 147 15.730 6.013 -8.634 1.00 0.00 H new ATOM 210 N LYS A 148 10.196 7.738 -8.978 1.00 0.00 N ATOM 211 CA LYS A 148 9.417 8.633 -9.881 1.00 0.00 C ATOM 212 C LYS A 148 8.104 9.020 -9.196 1.00 0.00 C ATOM 213 O LYS A 148 7.901 8.740 -8.028 1.00 0.00 O ATOM 214 CB LYS A 148 9.117 7.899 -11.190 1.00 0.00 C ATOM 215 CG LYS A 148 10.426 7.625 -11.935 1.00 0.00 C ATOM 216 CD LYS A 148 10.689 8.748 -12.945 1.00 0.00 C ATOM 217 CE LYS A 148 10.263 8.295 -14.343 1.00 0.00 C ATOM 218 NZ LYS A 148 8.783 8.130 -14.385 1.00 0.00 N ATOM 0 H LYS A 148 9.829 6.790 -8.892 1.00 0.00 H new ATOM 0 HA LYS A 148 9.995 9.532 -10.096 1.00 0.00 H new ATOM 0 HB2 LYS A 148 8.601 6.961 -10.983 1.00 0.00 H new ATOM 0 HB3 LYS A 148 8.452 8.499 -11.811 1.00 0.00 H new ATOM 0 HG2 LYS A 148 11.252 7.559 -11.227 1.00 0.00 H new ATOM 0 HG3 LYS A 148 10.369 6.666 -12.449 1.00 0.00 H new ATOM 0 HD2 LYS A 148 10.138 9.644 -12.659 1.00 0.00 H new ATOM 0 HD3 LYS A 148 11.747 9.011 -12.944 1.00 0.00 H new ATOM 0 HE2 LYS A 148 10.579 9.028 -15.086 1.00 0.00 H new ATOM 0 HE3 LYS A 148 10.751 7.354 -14.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 148 8.481 7.955 -15.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 148 8.506 7.324 -13.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 148 8.327 8.995 -14.031 1.00 0.00 H new ATOM 232 N LEU A 149 7.214 9.661 -9.910 1.00 0.00 N ATOM 233 CA LEU A 149 5.912 10.070 -9.303 1.00 0.00 C ATOM 234 C LEU A 149 4.897 8.931 -9.456 1.00 0.00 C ATOM 235 O LEU A 149 4.809 8.303 -10.494 1.00 0.00 O ATOM 236 CB LEU A 149 5.393 11.327 -10.012 1.00 0.00 C ATOM 237 CG LEU A 149 4.880 12.331 -8.976 1.00 0.00 C ATOM 238 CD1 LEU A 149 6.064 12.929 -8.214 1.00 0.00 C ATOM 239 CD2 LEU A 149 4.115 13.450 -9.686 1.00 0.00 C ATOM 0 H LEU A 149 7.334 9.919 -10.890 1.00 0.00 H new ATOM 0 HA LEU A 149 6.053 10.286 -8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 149 6.190 11.777 -10.605 1.00 0.00 H new ATOM 0 HB3 LEU A 149 4.593 11.062 -10.703 1.00 0.00 H new ATOM 0 HG LEU A 149 4.217 11.823 -8.276 1.00 0.00 H new ATOM 0 HD11 LEU A 149 5.699 13.644 -7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 149 6.611 12.133 -7.708 1.00 0.00 H new ATOM 0 HD13 LEU A 149 6.728 13.437 -8.914 1.00 0.00 H new ATOM 0 HD21 LEU A 149 3.749 14.165 -8.949 1.00 0.00 H new ATOM 0 HD22 LEU A 149 4.779 13.957 -10.386 1.00 0.00 H new ATOM 0 HD23 LEU A 149 3.271 13.026 -10.230 1.00 0.00 H new ATOM 251 N ALA A 150 4.135 8.665 -8.427 1.00 0.00 N ATOM 252 CA ALA A 150 3.122 7.570 -8.495 1.00 0.00 C ATOM 253 C ALA A 150 1.723 8.164 -8.285 1.00 0.00 C ATOM 254 O ALA A 150 1.535 9.362 -8.397 1.00 0.00 O ATOM 255 CB ALA A 150 3.427 6.535 -7.408 1.00 0.00 C ATOM 0 H ALA A 150 4.171 9.162 -7.537 1.00 0.00 H new ATOM 0 HA ALA A 150 3.159 7.084 -9.470 1.00 0.00 H new ATOM 0 HB1 ALA A 150 2.690 5.733 -7.453 1.00 0.00 H new ATOM 0 HB2 ALA A 150 4.423 6.122 -7.568 1.00 0.00 H new ATOM 0 HB3 ALA A 150 3.385 7.012 -6.429 1.00 0.00 H new ATOM 261 N PHE A 151 0.740 7.344 -7.990 1.00 0.00 N ATOM 262 CA PHE A 151 -0.646 7.873 -7.784 1.00 0.00 C ATOM 263 C PHE A 151 -1.468 6.889 -6.940 1.00 0.00 C ATOM 264 O PHE A 151 -1.538 5.712 -7.242 1.00 0.00 O ATOM 265 CB PHE A 151 -1.335 8.032 -9.140 1.00 0.00 C ATOM 266 CG PHE A 151 -0.748 9.194 -9.908 1.00 0.00 C ATOM 267 CD1 PHE A 151 -1.273 10.481 -9.740 1.00 0.00 C ATOM 268 CD2 PHE A 151 0.310 8.981 -10.799 1.00 0.00 C ATOM 269 CE1 PHE A 151 -0.736 11.555 -10.460 1.00 0.00 C ATOM 270 CE2 PHE A 151 0.845 10.054 -11.521 1.00 0.00 C ATOM 271 CZ PHE A 151 0.323 11.342 -11.350 1.00 0.00 C ATOM 0 H PHE A 151 0.838 6.334 -7.883 1.00 0.00 H new ATOM 0 HA PHE A 151 -0.581 8.833 -7.272 1.00 0.00 H new ATOM 0 HB2 PHE A 151 -1.225 7.115 -9.719 1.00 0.00 H new ATOM 0 HB3 PHE A 151 -2.404 8.190 -8.994 1.00 0.00 H new ATOM 0 HD1 PHE A 151 -2.092 10.645 -9.055 1.00 0.00 H new ATOM 0 HD2 PHE A 151 0.714 7.988 -10.930 1.00 0.00 H new ATOM 0 HE1 PHE A 151 -1.139 12.548 -10.329 1.00 0.00 H new ATOM 0 HE2 PHE A 151 1.660 9.889 -12.210 1.00 0.00 H new ATOM 0 HZ PHE A 151 0.737 12.171 -11.905 1.00 0.00 H new ATOM 281 N CYS A 152 -2.091 7.361 -5.886 1.00 0.00 N ATOM 282 CA CYS A 152 -2.913 6.450 -5.022 1.00 0.00 C ATOM 283 C CYS A 152 -4.340 6.304 -5.572 1.00 0.00 C ATOM 284 O CYS A 152 -5.131 7.230 -5.524 1.00 0.00 O ATOM 285 CB CYS A 152 -3.009 7.027 -3.617 1.00 0.00 C ATOM 286 SG CYS A 152 -3.768 5.797 -2.530 1.00 0.00 S ATOM 0 H CYS A 152 -2.067 8.336 -5.586 1.00 0.00 H new ATOM 0 HA CYS A 152 -2.427 5.475 -5.010 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -2.018 7.294 -3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -3.603 7.941 -3.625 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.595 6.386 -1.719 1.00 0.00 H new ATOM 291 N ASP A 153 -4.683 5.137 -6.055 1.00 0.00 N ATOM 292 CA ASP A 153 -6.065 4.911 -6.587 1.00 0.00 C ATOM 293 C ASP A 153 -7.111 4.981 -5.453 1.00 0.00 C ATOM 294 O ASP A 153 -8.295 5.079 -5.708 1.00 0.00 O ATOM 295 CB ASP A 153 -6.132 3.531 -7.244 1.00 0.00 C ATOM 296 CG ASP A 153 -7.301 3.489 -8.230 1.00 0.00 C ATOM 297 OD1 ASP A 153 -7.211 4.143 -9.255 1.00 0.00 O ATOM 298 OD2 ASP A 153 -8.268 2.802 -7.940 1.00 0.00 O ATOM 0 H ASP A 153 -4.065 4.327 -6.105 1.00 0.00 H new ATOM 0 HA ASP A 153 -6.287 5.690 -7.316 1.00 0.00 H new ATOM 0 HB2 ASP A 153 -5.197 3.318 -7.763 1.00 0.00 H new ATOM 0 HB3 ASP A 153 -6.257 2.760 -6.483 1.00 0.00 H new ATOM 303 N ILE A 154 -6.686 4.926 -4.213 1.00 0.00 N ATOM 304 CA ILE A 154 -7.656 4.983 -3.067 1.00 0.00 C ATOM 305 C ILE A 154 -7.988 6.430 -2.744 1.00 0.00 C ATOM 306 O ILE A 154 -9.063 6.734 -2.256 1.00 0.00 O ATOM 307 CB ILE A 154 -7.009 4.353 -1.821 1.00 0.00 C ATOM 308 CG1 ILE A 154 -6.665 2.868 -2.139 1.00 0.00 C ATOM 309 CG2 ILE A 154 -7.934 4.505 -0.580 1.00 0.00 C ATOM 310 CD1 ILE A 154 -7.773 1.910 -1.672 1.00 0.00 C ATOM 0 H ILE A 154 -5.706 4.844 -3.942 1.00 0.00 H new ATOM 0 HA ILE A 154 -8.562 4.443 -3.344 1.00 0.00 H new ATOM 0 HB ILE A 154 -6.084 4.873 -1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 154 -6.514 2.752 -3.212 1.00 0.00 H new ATOM 0 HG13 ILE A 154 -5.726 2.601 -1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 154 -7.455 4.052 0.288 1.00 0.00 H new ATOM 0 HG22 ILE A 154 -8.112 5.563 -0.386 1.00 0.00 H new ATOM 0 HG23 ILE A 154 -8.884 4.007 -0.771 1.00 0.00 H new ATOM 0 HD11 ILE A 154 -7.493 0.885 -1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 154 -7.907 2.006 -0.594 1.00 0.00 H new ATOM 0 HD13 ILE A 154 -8.706 2.159 -2.177 1.00 0.00 H new ATOM 322 N CYS A 155 -7.055 7.309 -2.950 1.00 0.00 N ATOM 323 CA CYS A 155 -7.286 8.720 -2.589 1.00 0.00 C ATOM 324 C CYS A 155 -7.712 9.535 -3.810 1.00 0.00 C ATOM 325 O CYS A 155 -8.891 9.691 -4.046 1.00 0.00 O ATOM 326 CB CYS A 155 -6.012 9.234 -1.957 1.00 0.00 C ATOM 327 SG CYS A 155 -5.755 8.323 -0.401 1.00 0.00 S ATOM 0 H CYS A 155 -6.141 7.106 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 155 -8.106 8.815 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 155 -5.166 9.088 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 155 -6.086 10.304 -1.765 1.00 0.00 H new ATOM 0 HG CYS A 155 -4.490 8.058 -0.257 1.00 0.00 H new ATOM 332 N GLN A 156 -6.786 10.045 -4.592 1.00 0.00 N ATOM 333 CA GLN A 156 -7.170 10.849 -5.812 1.00 0.00 C ATOM 334 C GLN A 156 -5.958 11.564 -6.430 1.00 0.00 C ATOM 335 O GLN A 156 -6.009 11.956 -7.583 1.00 0.00 O ATOM 336 CB GLN A 156 -8.233 11.914 -5.462 1.00 0.00 C ATOM 337 CG GLN A 156 -9.621 11.450 -5.930 1.00 0.00 C ATOM 338 CD GLN A 156 -10.008 12.186 -7.214 1.00 0.00 C ATOM 339 OE1 GLN A 156 -10.278 11.569 -8.225 1.00 0.00 O ATOM 340 NE2 GLN A 156 -10.048 13.491 -7.218 1.00 0.00 N ATOM 0 H GLN A 156 -5.782 9.942 -4.443 1.00 0.00 H new ATOM 0 HA GLN A 156 -7.575 10.139 -6.533 1.00 0.00 H new ATOM 0 HB2 GLN A 156 -8.243 12.089 -4.386 1.00 0.00 H new ATOM 0 HB3 GLN A 156 -7.979 12.862 -5.936 1.00 0.00 H new ATOM 0 HG2 GLN A 156 -9.615 10.374 -6.104 1.00 0.00 H new ATOM 0 HG3 GLN A 156 -10.360 11.643 -5.153 1.00 0.00 H new ATOM 0 HE21 GLN A 156 -9.822 14.011 -6.370 1.00 0.00 H new ATOM 0 HE22 GLN A 156 -10.306 13.991 -8.069 1.00 0.00 H new ATOM 349 N LYS A 157 -4.887 11.765 -5.697 1.00 0.00 N ATOM 350 CA LYS A 157 -3.721 12.482 -6.285 1.00 0.00 C ATOM 351 C LYS A 157 -2.498 11.576 -6.284 1.00 0.00 C ATOM 352 O LYS A 157 -2.572 10.419 -5.935 1.00 0.00 O ATOM 353 CB LYS A 157 -3.425 13.736 -5.453 1.00 0.00 C ATOM 354 CG LYS A 157 -3.219 13.347 -3.983 1.00 0.00 C ATOM 355 CD LYS A 157 -4.491 13.649 -3.187 1.00 0.00 C ATOM 356 CE LYS A 157 -4.411 15.063 -2.605 1.00 0.00 C ATOM 357 NZ LYS A 157 -5.751 15.709 -2.685 1.00 0.00 N ATOM 0 H LYS A 157 -4.775 11.466 -4.728 1.00 0.00 H new ATOM 0 HA LYS A 157 -3.955 12.765 -7.311 1.00 0.00 H new ATOM 0 HB2 LYS A 157 -2.535 14.235 -5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 157 -4.249 14.444 -5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 157 -2.974 12.287 -3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 157 -2.377 13.899 -3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 157 -5.365 13.560 -3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 157 -4.611 12.921 -2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 157 -4.076 15.023 -1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 157 -3.677 15.653 -3.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 157 -5.697 16.670 -2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 157 -6.053 15.760 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 157 -6.439 15.149 -2.142 1.00 0.00 H new ATOM 371 N PHE A 158 -1.375 12.112 -6.678 1.00 0.00 N ATOM 372 CA PHE A 158 -0.098 11.334 -6.724 1.00 0.00 C ATOM 373 C PHE A 158 0.096 10.511 -5.429 1.00 0.00 C ATOM 374 O PHE A 158 -0.598 10.707 -4.450 1.00 0.00 O ATOM 375 CB PHE A 158 1.055 12.349 -6.852 1.00 0.00 C ATOM 376 CG PHE A 158 1.268 13.009 -5.506 1.00 0.00 C ATOM 377 CD1 PHE A 158 0.336 13.931 -5.024 1.00 0.00 C ATOM 378 CD2 PHE A 158 2.355 12.630 -4.714 1.00 0.00 C ATOM 379 CE1 PHE A 158 0.498 14.487 -3.754 1.00 0.00 C ATOM 380 CE2 PHE A 158 2.514 13.178 -3.441 1.00 0.00 C ATOM 381 CZ PHE A 158 1.586 14.108 -2.959 1.00 0.00 C ATOM 0 H PHE A 158 -1.285 13.083 -6.978 1.00 0.00 H new ATOM 0 HA PHE A 158 -0.119 10.641 -7.565 1.00 0.00 H new ATOM 0 HB2 PHE A 158 1.967 11.847 -7.176 1.00 0.00 H new ATOM 0 HB3 PHE A 158 0.818 13.098 -7.608 1.00 0.00 H new ATOM 0 HD1 PHE A 158 -0.510 14.214 -5.634 1.00 0.00 H new ATOM 0 HD2 PHE A 158 3.072 11.913 -5.087 1.00 0.00 H new ATOM 0 HE1 PHE A 158 -0.215 15.209 -3.385 1.00 0.00 H new ATOM 0 HE2 PHE A 158 3.353 12.885 -2.828 1.00 0.00 H new ATOM 0 HZ PHE A 158 1.709 14.533 -1.974 1.00 0.00 H new ATOM 391 N LEU A 159 1.073 9.650 -5.413 1.00 0.00 N ATOM 392 CA LEU A 159 1.368 8.872 -4.179 1.00 0.00 C ATOM 393 C LEU A 159 2.824 9.130 -3.780 1.00 0.00 C ATOM 394 O LEU A 159 3.678 9.348 -4.617 1.00 0.00 O ATOM 395 CB LEU A 159 1.155 7.380 -4.420 1.00 0.00 C ATOM 396 CG LEU A 159 1.428 6.621 -3.119 1.00 0.00 C ATOM 397 CD1 LEU A 159 0.386 6.996 -2.062 1.00 0.00 C ATOM 398 CD2 LEU A 159 1.365 5.131 -3.389 1.00 0.00 C ATOM 0 H LEU A 159 1.683 9.451 -6.206 1.00 0.00 H new ATOM 0 HA LEU A 159 0.695 9.186 -3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 159 0.135 7.195 -4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 159 1.820 7.027 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 159 2.418 6.887 -2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 159 0.590 6.450 -1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 159 0.434 8.067 -1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -0.609 6.738 -2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 159 1.559 4.585 -2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 159 0.375 4.871 -3.763 1.00 0.00 H new ATOM 0 HD23 LEU A 159 2.116 4.864 -4.133 1.00 0.00 H new ATOM 410 N LEU A 160 3.100 9.121 -2.505 1.00 0.00 N ATOM 411 CA LEU A 160 4.480 9.375 -2.021 1.00 0.00 C ATOM 412 C LEU A 160 4.976 8.160 -1.231 1.00 0.00 C ATOM 413 O LEU A 160 4.387 7.098 -1.286 1.00 0.00 O ATOM 414 CB LEU A 160 4.440 10.607 -1.117 1.00 0.00 C ATOM 415 CG LEU A 160 3.390 10.412 -0.013 1.00 0.00 C ATOM 416 CD1 LEU A 160 3.924 10.970 1.309 1.00 0.00 C ATOM 417 CD2 LEU A 160 2.103 11.150 -0.392 1.00 0.00 C ATOM 0 H LEU A 160 2.415 8.945 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 160 5.157 9.545 -2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 160 5.421 10.774 -0.672 1.00 0.00 H new ATOM 0 HB3 LEU A 160 4.201 11.493 -1.705 1.00 0.00 H new ATOM 0 HG LEU A 160 3.180 9.348 0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 160 3.177 10.831 2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 160 4.839 10.444 1.583 1.00 0.00 H new ATOM 0 HD13 LEU A 160 4.137 12.033 1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 160 1.359 11.011 0.392 1.00 0.00 H new ATOM 0 HD22 LEU A 160 2.314 12.213 -0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 160 1.719 10.752 -1.331 1.00 0.00 H new ATOM 429 N ASN A 161 6.051 8.309 -0.485 1.00 0.00 N ATOM 430 CA ASN A 161 6.590 7.167 0.329 1.00 0.00 C ATOM 431 C ASN A 161 5.451 6.556 1.166 1.00 0.00 C ATOM 432 O ASN A 161 5.122 7.066 2.222 1.00 0.00 O ATOM 433 CB ASN A 161 7.661 7.702 1.287 1.00 0.00 C ATOM 434 CG ASN A 161 8.298 6.538 2.055 1.00 0.00 C ATOM 435 OD1 ASN A 161 8.942 5.686 1.472 1.00 0.00 O ATOM 436 ND2 ASN A 161 8.140 6.462 3.347 1.00 0.00 N ATOM 0 H ASN A 161 6.580 9.177 -0.405 1.00 0.00 H new ATOM 0 HA ASN A 161 7.013 6.413 -0.334 1.00 0.00 H new ATOM 0 HB2 ASN A 161 8.425 8.242 0.728 1.00 0.00 H new ATOM 0 HB3 ASN A 161 7.216 8.411 1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 161 8.556 5.689 3.867 1.00 0.00 H new ATOM 0 HD22 ASN A 161 7.601 7.175 3.838 1.00 0.00 H new ATOM 443 N GLY A 162 4.836 5.490 0.704 1.00 0.00 N ATOM 444 CA GLY A 162 3.714 4.893 1.488 1.00 0.00 C ATOM 445 C GLY A 162 3.870 3.378 1.571 1.00 0.00 C ATOM 446 O GLY A 162 4.682 2.867 2.319 1.00 0.00 O ATOM 0 H GLY A 162 5.061 5.016 -0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 162 3.696 5.319 2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 162 2.762 5.142 1.019 1.00 0.00 H new ATOM 450 N PHE A 163 3.084 2.660 0.815 1.00 0.00 N ATOM 451 CA PHE A 163 3.160 1.174 0.845 1.00 0.00 C ATOM 452 C PHE A 163 2.743 0.610 -0.513 1.00 0.00 C ATOM 453 O PHE A 163 1.598 0.724 -0.914 1.00 0.00 O ATOM 454 CB PHE A 163 2.197 0.639 1.909 1.00 0.00 C ATOM 455 CG PHE A 163 2.811 0.772 3.282 1.00 0.00 C ATOM 456 CD1 PHE A 163 2.645 1.956 4.011 1.00 0.00 C ATOM 457 CD2 PHE A 163 3.536 -0.292 3.830 1.00 0.00 C ATOM 458 CE1 PHE A 163 3.204 2.075 5.287 1.00 0.00 C ATOM 459 CE2 PHE A 163 4.096 -0.172 5.108 1.00 0.00 C ATOM 460 CZ PHE A 163 3.931 1.012 5.837 1.00 0.00 C ATOM 0 H PHE A 163 2.389 3.043 0.174 1.00 0.00 H new ATOM 0 HA PHE A 163 4.182 0.873 1.075 1.00 0.00 H new ATOM 0 HB2 PHE A 163 1.257 1.189 1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 163 1.964 -0.406 1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 163 2.085 2.777 3.588 1.00 0.00 H new ATOM 0 HD2 PHE A 163 3.664 -1.205 3.268 1.00 0.00 H new ATOM 0 HE1 PHE A 163 3.075 2.988 5.849 1.00 0.00 H new ATOM 0 HE2 PHE A 163 4.655 -0.993 5.531 1.00 0.00 H new ATOM 0 HZ PHE A 163 4.364 1.105 6.822 1.00 0.00 H new ATOM 470 N ARG A 164 3.658 0.004 -1.223 1.00 0.00 N ATOM 471 CA ARG A 164 3.317 -0.575 -2.555 1.00 0.00 C ATOM 472 C ARG A 164 3.556 -2.085 -2.547 1.00 0.00 C ATOM 473 O ARG A 164 4.530 -2.567 -2.001 1.00 0.00 O ATOM 474 CB ARG A 164 4.208 0.029 -3.641 1.00 0.00 C ATOM 475 CG ARG A 164 5.662 0.095 -3.161 1.00 0.00 C ATOM 476 CD ARG A 164 6.584 0.351 -4.356 1.00 0.00 C ATOM 477 NE ARG A 164 6.634 -0.868 -5.212 1.00 0.00 N ATOM 478 CZ ARG A 164 7.784 -1.344 -5.602 1.00 0.00 C ATOM 479 NH1 ARG A 164 8.384 -0.832 -6.642 1.00 0.00 N ATOM 480 NH2 ARG A 164 8.336 -2.332 -4.952 1.00 0.00 N ATOM 0 H ARG A 164 4.630 -0.115 -0.936 1.00 0.00 H new ATOM 0 HA ARG A 164 2.269 -0.353 -2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 164 4.144 -0.571 -4.548 1.00 0.00 H new ATOM 0 HB3 ARG A 164 3.856 1.029 -3.895 1.00 0.00 H new ATOM 0 HG2 ARG A 164 5.777 0.889 -2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 164 5.937 -0.839 -2.670 1.00 0.00 H new ATOM 0 HD2 ARG A 164 6.221 1.200 -4.934 1.00 0.00 H new ATOM 0 HD3 ARG A 164 7.585 0.607 -4.009 1.00 0.00 H new ATOM 0 HE ARG A 164 5.769 -1.330 -5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 164 7.954 -0.059 -7.150 1.00 0.00 H new ATOM 0 HH12 ARG A 164 9.283 -1.205 -6.947 1.00 0.00 H new ATOM 0 HH21 ARG A 164 7.868 -2.732 -4.139 1.00 0.00 H new ATOM 0 HH22 ARG A 164 9.235 -2.704 -5.257 1.00 0.00 H new ATOM 494 N CYS A 165 2.683 -2.829 -3.181 1.00 0.00 N ATOM 495 CA CYS A 165 2.865 -4.307 -3.249 1.00 0.00 C ATOM 496 C CYS A 165 3.917 -4.594 -4.316 1.00 0.00 C ATOM 497 O CYS A 165 3.769 -4.194 -5.460 1.00 0.00 O ATOM 498 CB CYS A 165 1.535 -4.978 -3.633 1.00 0.00 C ATOM 499 SG CYS A 165 1.756 -6.765 -3.897 1.00 0.00 S ATOM 0 H CYS A 165 1.852 -2.473 -3.654 1.00 0.00 H new ATOM 0 HA CYS A 165 3.183 -4.700 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 165 0.799 -4.812 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 165 1.141 -4.519 -4.540 1.00 0.00 H new ATOM 0 HG CYS A 165 0.592 -7.338 -3.985 1.00 0.00 H new ATOM 504 N GLN A 166 4.965 -5.283 -3.944 1.00 0.00 N ATOM 505 CA GLN A 166 6.046 -5.610 -4.920 1.00 0.00 C ATOM 506 C GLN A 166 5.737 -6.941 -5.618 1.00 0.00 C ATOM 507 O GLN A 166 6.579 -7.815 -5.721 1.00 0.00 O ATOM 508 CB GLN A 166 7.382 -5.715 -4.180 1.00 0.00 C ATOM 509 CG GLN A 166 8.527 -5.723 -5.197 1.00 0.00 C ATOM 510 CD GLN A 166 9.793 -6.274 -4.538 1.00 0.00 C ATOM 511 OE1 GLN A 166 10.735 -5.545 -4.301 1.00 0.00 O ATOM 512 NE2 GLN A 166 9.853 -7.541 -4.229 1.00 0.00 N ATOM 0 H GLN A 166 5.119 -5.635 -2.999 1.00 0.00 H new ATOM 0 HA GLN A 166 6.104 -4.822 -5.670 1.00 0.00 H new ATOM 0 HB2 GLN A 166 7.497 -4.877 -3.493 1.00 0.00 H new ATOM 0 HB3 GLN A 166 7.407 -6.625 -3.580 1.00 0.00 H new ATOM 0 HG2 GLN A 166 8.258 -6.334 -6.059 1.00 0.00 H new ATOM 0 HG3 GLN A 166 8.707 -4.713 -5.566 1.00 0.00 H new ATOM 0 HE21 GLN A 166 9.061 -8.153 -4.428 1.00 0.00 H new ATOM 0 HE22 GLN A 166 10.691 -7.919 -3.788 1.00 0.00 H new ATOM 521 N THR A 167 4.537 -7.090 -6.111 1.00 0.00 N ATOM 522 CA THR A 167 4.152 -8.343 -6.825 1.00 0.00 C ATOM 523 C THR A 167 3.155 -7.972 -7.922 1.00 0.00 C ATOM 524 O THR A 167 3.302 -8.365 -9.064 1.00 0.00 O ATOM 525 CB THR A 167 3.521 -9.347 -5.848 1.00 0.00 C ATOM 526 OG1 THR A 167 3.662 -8.883 -4.511 1.00 0.00 O ATOM 527 CG2 THR A 167 4.211 -10.708 -5.985 1.00 0.00 C ATOM 0 H THR A 167 3.798 -6.389 -6.049 1.00 0.00 H new ATOM 0 HA THR A 167 5.034 -8.813 -7.259 1.00 0.00 H new ATOM 0 HB THR A 167 2.462 -9.448 -6.085 1.00 0.00 H new ATOM 0 HG1 THR A 167 2.814 -8.496 -4.208 1.00 0.00 H new ATOM 0 HG21 THR A 167 3.760 -11.416 -5.290 1.00 0.00 H new ATOM 0 HG22 THR A 167 4.093 -11.075 -7.005 1.00 0.00 H new ATOM 0 HG23 THR A 167 5.272 -10.603 -5.758 1.00 0.00 H new ATOM 535 N CYS A 168 2.159 -7.192 -7.584 1.00 0.00 N ATOM 536 CA CYS A 168 1.164 -6.762 -8.606 1.00 0.00 C ATOM 537 C CYS A 168 1.422 -5.295 -8.969 1.00 0.00 C ATOM 538 O CYS A 168 1.052 -4.843 -10.036 1.00 0.00 O ATOM 539 CB CYS A 168 -0.265 -6.924 -8.063 1.00 0.00 C ATOM 540 SG CYS A 168 -0.493 -5.938 -6.557 1.00 0.00 S ATOM 0 H CYS A 168 1.994 -6.836 -6.643 1.00 0.00 H new ATOM 0 HA CYS A 168 1.267 -7.385 -9.494 1.00 0.00 H new ATOM 0 HB2 CYS A 168 -0.985 -6.613 -8.820 1.00 0.00 H new ATOM 0 HB3 CYS A 168 -0.461 -7.975 -7.849 1.00 0.00 H new ATOM 0 HG CYS A 168 0.352 -6.329 -5.650 1.00 0.00 H new ATOM 545 N GLY A 169 2.050 -4.542 -8.088 1.00 0.00 N ATOM 546 CA GLY A 169 2.318 -3.111 -8.387 1.00 0.00 C ATOM 547 C GLY A 169 1.263 -2.266 -7.686 1.00 0.00 C ATOM 548 O GLY A 169 0.682 -1.369 -8.270 1.00 0.00 O ATOM 0 H GLY A 169 2.384 -4.865 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 169 3.315 -2.833 -8.045 1.00 0.00 H new ATOM 0 HA3 GLY A 169 2.290 -2.937 -9.463 1.00 0.00 H new ATOM 552 N TYR A 170 1.017 -2.542 -6.430 1.00 0.00 N ATOM 553 CA TYR A 170 -0.003 -1.746 -5.681 1.00 0.00 C ATOM 554 C TYR A 170 0.692 -0.517 -5.111 1.00 0.00 C ATOM 555 O TYR A 170 1.898 -0.503 -4.975 1.00 0.00 O ATOM 556 CB TYR A 170 -0.608 -2.586 -4.550 1.00 0.00 C ATOM 557 CG TYR A 170 -2.071 -2.243 -4.392 1.00 0.00 C ATOM 558 CD1 TYR A 170 -2.944 -2.391 -5.476 1.00 0.00 C ATOM 559 CD2 TYR A 170 -2.553 -1.783 -3.165 1.00 0.00 C ATOM 560 CE1 TYR A 170 -4.300 -2.077 -5.329 1.00 0.00 C ATOM 561 CE2 TYR A 170 -3.910 -1.468 -3.016 1.00 0.00 C ATOM 562 CZ TYR A 170 -4.785 -1.615 -4.098 1.00 0.00 C ATOM 563 OH TYR A 170 -6.123 -1.306 -3.950 1.00 0.00 O ATOM 0 H TYR A 170 1.475 -3.279 -5.894 1.00 0.00 H new ATOM 0 HA TYR A 170 -0.813 -1.449 -6.346 1.00 0.00 H new ATOM 0 HB2 TYR A 170 -0.495 -3.647 -4.771 1.00 0.00 H new ATOM 0 HB3 TYR A 170 -0.077 -2.396 -3.618 1.00 0.00 H new ATOM 0 HD1 TYR A 170 -2.572 -2.747 -6.425 1.00 0.00 H new ATOM 0 HD2 TYR A 170 -1.878 -1.670 -2.329 1.00 0.00 H new ATOM 0 HE1 TYR A 170 -4.974 -2.191 -6.165 1.00 0.00 H new ATOM 0 HE2 TYR A 170 -4.281 -1.112 -2.066 1.00 0.00 H new ATOM 0 HH TYR A 170 -6.289 -1.002 -3.033 1.00 0.00 H new ATOM 573 N LYS A 171 -0.040 0.526 -4.807 1.00 0.00 N ATOM 574 CA LYS A 171 0.616 1.755 -4.282 1.00 0.00 C ATOM 575 C LYS A 171 -0.409 2.605 -3.531 1.00 0.00 C ATOM 576 O LYS A 171 -1.440 2.948 -4.082 1.00 0.00 O ATOM 577 CB LYS A 171 1.171 2.529 -5.484 1.00 0.00 C ATOM 578 CG LYS A 171 0.039 2.844 -6.468 1.00 0.00 C ATOM 579 CD LYS A 171 0.629 3.334 -7.800 1.00 0.00 C ATOM 580 CE LYS A 171 0.010 2.553 -8.961 1.00 0.00 C ATOM 581 NZ LYS A 171 0.554 3.066 -10.250 1.00 0.00 N ATOM 0 H LYS A 171 -1.055 0.577 -4.900 1.00 0.00 H new ATOM 0 HA LYS A 171 1.420 1.503 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 171 1.640 3.454 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 171 1.944 1.942 -5.981 1.00 0.00 H new ATOM 0 HG2 LYS A 171 -0.569 1.955 -6.634 1.00 0.00 H new ATOM 0 HG3 LYS A 171 -0.618 3.606 -6.049 1.00 0.00 H new ATOM 0 HD2 LYS A 171 0.436 4.400 -7.923 1.00 0.00 H new ATOM 0 HD3 LYS A 171 1.711 3.204 -7.798 1.00 0.00 H new ATOM 0 HE2 LYS A 171 0.231 1.491 -8.858 1.00 0.00 H new ATOM 0 HE3 LYS A 171 -1.075 2.656 -8.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 171 0.134 2.536 -11.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 171 0.322 4.075 -10.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 171 1.587 2.946 -10.263 1.00 0.00 H new ATOM 595 N PHE A 172 -0.153 2.958 -2.280 1.00 0.00 N ATOM 596 CA PHE A 172 -1.160 3.785 -1.541 1.00 0.00 C ATOM 597 C PHE A 172 -0.616 4.314 -0.175 1.00 0.00 C ATOM 598 O PHE A 172 0.326 3.784 0.379 1.00 0.00 O ATOM 599 CB PHE A 172 -2.413 2.924 -1.360 1.00 0.00 C ATOM 600 CG PHE A 172 -2.141 1.780 -0.409 1.00 0.00 C ATOM 601 CD1 PHE A 172 -2.086 2.016 0.961 1.00 0.00 C ATOM 602 CD2 PHE A 172 -1.955 0.488 -0.904 1.00 0.00 C ATOM 603 CE1 PHE A 172 -1.846 0.968 1.847 1.00 0.00 C ATOM 604 CE2 PHE A 172 -1.715 -0.568 -0.020 1.00 0.00 C ATOM 605 CZ PHE A 172 -1.660 -0.329 1.359 1.00 0.00 C ATOM 0 H PHE A 172 0.688 2.713 -1.758 1.00 0.00 H new ATOM 0 HA PHE A 172 -1.393 4.681 -2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -3.229 3.536 -0.977 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -2.734 2.533 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -2.230 3.017 1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -1.996 0.305 -1.968 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -1.804 1.157 2.909 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -1.572 -1.569 -0.401 1.00 0.00 H new ATOM 0 HZ PHE A 172 -1.475 -1.144 2.043 1.00 0.00 H new ATOM 615 N HIS A 173 -1.206 5.388 0.339 1.00 0.00 N ATOM 616 CA HIS A 173 -0.744 6.021 1.642 1.00 0.00 C ATOM 617 C HIS A 173 -1.239 5.220 2.896 1.00 0.00 C ATOM 618 O HIS A 173 -1.211 4.009 2.911 1.00 0.00 O ATOM 619 CB HIS A 173 -1.274 7.468 1.746 1.00 0.00 C ATOM 620 CG HIS A 173 -1.401 8.147 0.442 1.00 0.00 C ATOM 621 ND1 HIS A 173 -2.543 8.024 -0.349 1.00 0.00 N ATOM 622 CD2 HIS A 173 -0.602 9.054 -0.160 1.00 0.00 C ATOM 623 CE1 HIS A 173 -2.370 8.877 -1.371 1.00 0.00 C ATOM 624 NE2 HIS A 173 -1.201 9.520 -1.293 1.00 0.00 N ATOM 0 H HIS A 173 -1.999 5.859 -0.095 1.00 0.00 H new ATOM 0 HA HIS A 173 0.346 6.010 1.631 1.00 0.00 H new ATOM 0 HB2 HIS A 173 -2.248 7.455 2.235 1.00 0.00 H new ATOM 0 HB3 HIS A 173 -0.605 8.046 2.383 1.00 0.00 H new ATOM 0 HD2 HIS A 173 0.367 9.364 0.202 1.00 0.00 H new ATOM 0 HE1 HIS A 173 -3.090 9.026 -2.162 1.00 0.00 H new ATOM 0 HE2 HIS A 173 -0.834 10.214 -1.944 1.00 0.00 H new ATOM 632 N GLU A 174 -1.668 5.899 3.968 1.00 0.00 N ATOM 633 CA GLU A 174 -2.138 5.193 5.204 1.00 0.00 C ATOM 634 C GLU A 174 -3.672 5.038 5.186 1.00 0.00 C ATOM 635 O GLU A 174 -4.220 4.212 5.889 1.00 0.00 O ATOM 636 CB GLU A 174 -1.729 6.006 6.433 1.00 0.00 C ATOM 637 CG GLU A 174 -1.418 5.060 7.593 1.00 0.00 C ATOM 638 CD GLU A 174 0.038 4.601 7.501 1.00 0.00 C ATOM 639 OE1 GLU A 174 0.289 3.617 6.825 1.00 0.00 O ATOM 640 OE2 GLU A 174 0.880 5.242 8.110 1.00 0.00 O ATOM 0 H GLU A 174 -1.706 6.917 4.022 1.00 0.00 H new ATOM 0 HA GLU A 174 -1.684 4.203 5.240 1.00 0.00 H new ATOM 0 HB2 GLU A 174 -0.855 6.616 6.204 1.00 0.00 H new ATOM 0 HB3 GLU A 174 -2.531 6.690 6.713 1.00 0.00 H new ATOM 0 HG2 GLU A 174 -1.592 5.564 8.544 1.00 0.00 H new ATOM 0 HG3 GLU A 174 -2.085 4.198 7.562 1.00 0.00 H new ATOM 647 N HIS A 175 -4.368 5.794 4.360 1.00 0.00 N ATOM 648 CA HIS A 175 -5.866 5.660 4.262 1.00 0.00 C ATOM 649 C HIS A 175 -6.203 4.531 3.297 1.00 0.00 C ATOM 650 O HIS A 175 -7.249 4.539 2.664 1.00 0.00 O ATOM 651 CB HIS A 175 -6.439 6.925 3.619 1.00 0.00 C ATOM 652 CG HIS A 175 -6.572 8.015 4.646 1.00 0.00 C ATOM 653 ND1 HIS A 175 -5.648 8.175 5.692 1.00 0.00 N ATOM 654 CD2 HIS A 175 -7.508 9.005 4.814 1.00 0.00 C ATOM 655 CE1 HIS A 175 -6.066 9.228 6.417 1.00 0.00 C ATOM 656 NE2 HIS A 175 -7.190 9.758 5.918 1.00 0.00 N ATOM 0 H HIS A 175 -3.962 6.501 3.747 1.00 0.00 H new ATOM 0 HA HIS A 175 -6.268 5.484 5.260 1.00 0.00 H new ATOM 0 HB2 HIS A 175 -5.789 7.256 2.809 1.00 0.00 H new ATOM 0 HB3 HIS A 175 -7.413 6.709 3.179 1.00 0.00 H new ATOM 0 HD2 HIS A 175 -8.364 9.167 4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 175 -5.557 9.600 7.294 1.00 0.00 H new ATOM 0 HE2 HIS A 175 -7.706 10.559 6.284 1.00 0.00 H new ATOM 664 N CYS A 176 -5.289 3.634 3.072 1.00 0.00 N ATOM 665 CA CYS A 176 -5.512 2.631 2.041 1.00 0.00 C ATOM 666 C CYS A 176 -4.772 1.331 2.376 1.00 0.00 C ATOM 667 O CYS A 176 -4.496 0.528 1.506 1.00 0.00 O ATOM 668 CB CYS A 176 -5.007 3.252 0.713 1.00 0.00 C ATOM 669 SG CYS A 176 -4.127 4.876 0.965 1.00 0.00 S ATOM 0 H CYS A 176 -4.400 3.565 3.567 1.00 0.00 H new ATOM 0 HA CYS A 176 -6.567 2.366 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -4.332 2.550 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -5.853 3.402 0.042 1.00 0.00 H new ATOM 0 HG CYS A 176 -3.888 5.424 -0.190 1.00 0.00 H new ATOM 674 N SER A 177 -4.474 1.108 3.636 1.00 0.00 N ATOM 675 CA SER A 177 -3.769 -0.146 4.039 1.00 0.00 C ATOM 676 C SER A 177 -4.761 -1.090 4.727 1.00 0.00 C ATOM 677 O SER A 177 -4.816 -2.269 4.433 1.00 0.00 O ATOM 678 CB SER A 177 -2.628 0.193 5.008 1.00 0.00 C ATOM 679 OG SER A 177 -1.415 -0.358 4.512 1.00 0.00 O ATOM 0 H SER A 177 -4.691 1.745 4.403 1.00 0.00 H new ATOM 0 HA SER A 177 -3.358 -0.631 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 177 -2.534 1.274 5.114 1.00 0.00 H new ATOM 0 HB3 SER A 177 -2.845 -0.207 5.998 1.00 0.00 H new ATOM 0 HG SER A 177 -1.377 -0.243 3.539 1.00 0.00 H new ATOM 685 N THR A 178 -5.537 -0.576 5.647 1.00 0.00 N ATOM 686 CA THR A 178 -6.525 -1.431 6.368 1.00 0.00 C ATOM 687 C THR A 178 -7.805 -1.556 5.539 1.00 0.00 C ATOM 688 O THR A 178 -8.518 -2.537 5.631 1.00 0.00 O ATOM 689 CB THR A 178 -6.855 -0.794 7.720 1.00 0.00 C ATOM 690 OG1 THR A 178 -5.718 -0.094 8.203 1.00 0.00 O ATOM 691 CG2 THR A 178 -7.247 -1.884 8.720 1.00 0.00 C ATOM 0 H THR A 178 -5.528 0.404 5.930 1.00 0.00 H new ATOM 0 HA THR A 178 -6.099 -2.422 6.523 1.00 0.00 H new ATOM 0 HB THR A 178 -7.686 -0.099 7.599 1.00 0.00 H new ATOM 0 HG1 THR A 178 -5.929 0.316 9.068 1.00 0.00 H new ATOM 0 HG21 THR A 178 -7.481 -1.428 9.682 1.00 0.00 H new ATOM 0 HG22 THR A 178 -8.121 -2.420 8.350 1.00 0.00 H new ATOM 0 HG23 THR A 178 -6.418 -2.581 8.842 1.00 0.00 H new ATOM 699 N LYS A 179 -8.103 -0.566 4.734 1.00 0.00 N ATOM 700 CA LYS A 179 -9.340 -0.619 3.901 1.00 0.00 C ATOM 701 C LYS A 179 -9.111 -1.528 2.691 1.00 0.00 C ATOM 702 O LYS A 179 -9.997 -2.252 2.275 1.00 0.00 O ATOM 703 CB LYS A 179 -9.693 0.790 3.421 1.00 0.00 C ATOM 704 CG LYS A 179 -11.211 0.923 3.296 1.00 0.00 C ATOM 705 CD LYS A 179 -11.548 2.071 2.343 1.00 0.00 C ATOM 706 CE LYS A 179 -13.066 2.243 2.268 1.00 0.00 C ATOM 707 NZ LYS A 179 -13.541 2.984 3.469 1.00 0.00 N ATOM 0 H LYS A 179 -7.541 0.277 4.619 1.00 0.00 H new ATOM 0 HA LYS A 179 -10.160 -1.017 4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 179 -9.309 1.531 4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 179 -9.220 0.987 2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 179 -11.639 -0.009 2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 179 -11.652 1.108 4.275 1.00 0.00 H new ATOM 0 HD2 LYS A 179 -11.083 2.994 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 179 -11.145 1.865 1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 179 -13.337 2.785 1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 179 -13.551 1.268 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 179 -14.556 3.190 3.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 179 -13.386 2.404 4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 179 -13.013 3.876 3.558 1.00 0.00 H new ATOM 721 N VAL A 180 -7.931 -1.494 2.121 1.00 0.00 N ATOM 722 CA VAL A 180 -7.644 -2.351 0.933 1.00 0.00 C ATOM 723 C VAL A 180 -7.641 -3.842 1.360 1.00 0.00 C ATOM 724 O VAL A 180 -6.795 -4.243 2.134 1.00 0.00 O ATOM 725 CB VAL A 180 -6.276 -1.963 0.344 1.00 0.00 C ATOM 726 CG1 VAL A 180 -5.165 -2.197 1.375 1.00 0.00 C ATOM 727 CG2 VAL A 180 -5.993 -2.801 -0.906 1.00 0.00 C ATOM 0 H VAL A 180 -7.155 -0.908 2.429 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.413 -2.202 0.175 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.299 -0.906 0.079 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.204 -1.918 0.944 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -5.356 -1.589 2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -5.145 -3.250 1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.024 -2.522 -1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -5.984 -3.858 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.770 -2.620 -1.649 1.00 0.00 H new