USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 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 145 THR OG1 : rot 180:sc= -2.37 USER MOD Set 1.2: A 161 ASN : amide:sc= -3.61 K(o=-6,f=-9.6!) USER MOD Set 2.1: A 152 CYS SG : rot -3:sc= -1.69 USER MOD Set 2.2: A 155 CYS SG : rot 137:sc= 0.151 USER MOD Set 2.3: A 173 HIS : no HD1:sc= -6.07! C(o=-9.3!,f=-13!) USER MOD Set 2.4: A 176 CYS SG : rot 172:sc= -1.74 USER MOD Set 3.1: A 139 HIS : no HD1:sc= -0.368 K(o=1.5,f=-0.75) USER MOD Set 3.2: A 165 CYS SG : rot 171:sc= 0.405 USER MOD Set 3.3: A 167 THR OG1 : rot 75:sc= 0.65 USER MOD Set 3.4: A 168 CYS SG : rot -60:sc= 0.852 USER MOD Single : A 140 ASN : amide:sc=-0.00225 X(o=-0.0023,f=0) USER MOD Single : A 144 LYS NZ :NH3+ -141:sc= -0.248 (180deg=-1.29) USER MOD Single : A 148 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 156 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.049) USER MOD Single : A 157 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 GLN : amide:sc= -0.275 X(o=-0.28,f=-0.74) 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= -0.0245 X(o=-0.025,f=0) USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 THR OG1 : rot -57:sc= 1.2 USER MOD Single : A 179 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N HIS A 139 -0.544 -10.364 -1.004 1.00 0.00 N ATOM 51 CA HIS A 139 -0.177 -8.922 -1.175 1.00 0.00 C ATOM 52 C HIS A 139 1.166 -8.648 -0.481 1.00 0.00 C ATOM 53 O HIS A 139 1.850 -9.554 -0.045 1.00 0.00 O ATOM 54 CB HIS A 139 -1.265 -8.035 -0.550 1.00 0.00 C ATOM 55 CG HIS A 139 -2.111 -7.377 -1.620 1.00 0.00 C ATOM 56 ND1 HIS A 139 -1.648 -7.126 -2.933 1.00 0.00 N ATOM 57 CD2 HIS A 139 -3.392 -6.891 -1.576 1.00 0.00 C ATOM 58 CE1 HIS A 139 -2.661 -6.517 -3.578 1.00 0.00 C ATOM 59 NE2 HIS A 139 -3.730 -6.357 -2.791 1.00 0.00 N ATOM 0 HA HIS A 139 -0.091 -8.696 -2.238 1.00 0.00 H new ATOM 0 HB2 HIS A 139 -1.899 -8.636 0.101 1.00 0.00 H new ATOM 0 HB3 HIS A 139 -0.802 -7.270 0.074 1.00 0.00 H new ATOM 0 HD2 HIS A 139 -4.039 -6.924 -0.712 1.00 0.00 H new ATOM 0 HE1 HIS A 139 -2.615 -6.196 -4.608 1.00 0.00 H new ATOM 0 HE2 HIS A 139 -4.618 -5.924 -3.044 1.00 0.00 H new ATOM 67 N ASN A 140 1.538 -7.402 -0.385 1.00 0.00 N ATOM 68 CA ASN A 140 2.829 -7.040 0.264 1.00 0.00 C ATOM 69 C ASN A 140 2.767 -5.578 0.699 1.00 0.00 C ATOM 70 O ASN A 140 2.156 -4.760 0.035 1.00 0.00 O ATOM 71 CB ASN A 140 3.971 -7.231 -0.741 1.00 0.00 C ATOM 72 CG ASN A 140 5.201 -7.793 -0.022 1.00 0.00 C ATOM 73 OD1 ASN A 140 5.536 -8.949 -0.185 1.00 0.00 O ATOM 74 ND2 ASN A 140 5.891 -7.017 0.767 1.00 0.00 N ATOM 0 H ASN A 140 0.997 -6.610 -0.732 1.00 0.00 H new ATOM 0 HA ASN A 140 3.004 -7.675 1.132 1.00 0.00 H new ATOM 0 HB2 ASN A 140 3.660 -7.910 -1.535 1.00 0.00 H new ATOM 0 HB3 ASN A 140 4.216 -6.280 -1.213 1.00 0.00 H new ATOM 0 HD21 ASN A 140 6.713 -7.381 1.248 1.00 0.00 H new ATOM 0 HD22 ASN A 140 5.608 -6.046 0.903 1.00 0.00 H new ATOM 81 N PHE A 141 3.385 -5.241 1.800 1.00 0.00 N ATOM 82 CA PHE A 141 3.347 -3.822 2.265 1.00 0.00 C ATOM 83 C PHE A 141 4.710 -3.427 2.835 1.00 0.00 C ATOM 84 O PHE A 141 5.006 -3.678 3.989 1.00 0.00 O ATOM 85 CB PHE A 141 2.274 -3.659 3.350 1.00 0.00 C ATOM 86 CG PHE A 141 0.973 -4.274 2.883 1.00 0.00 C ATOM 87 CD1 PHE A 141 0.303 -3.743 1.774 1.00 0.00 C ATOM 88 CD2 PHE A 141 0.439 -5.377 3.560 1.00 0.00 C ATOM 89 CE1 PHE A 141 -0.900 -4.315 1.343 1.00 0.00 C ATOM 90 CE2 PHE A 141 -0.764 -5.948 3.129 1.00 0.00 C ATOM 91 CZ PHE A 141 -1.433 -5.418 2.020 1.00 0.00 C ATOM 0 H PHE A 141 3.911 -5.881 2.394 1.00 0.00 H new ATOM 0 HA PHE A 141 3.108 -3.178 1.419 1.00 0.00 H new ATOM 0 HB2 PHE A 141 2.602 -4.137 4.273 1.00 0.00 H new ATOM 0 HB3 PHE A 141 2.127 -2.602 3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 141 0.714 -2.892 1.251 1.00 0.00 H new ATOM 0 HD2 PHE A 141 0.956 -5.787 4.415 1.00 0.00 H new ATOM 0 HE1 PHE A 141 -1.417 -3.905 0.488 1.00 0.00 H new ATOM 0 HE2 PHE A 141 -1.176 -6.798 3.653 1.00 0.00 H new ATOM 0 HZ PHE A 141 -2.360 -5.860 1.687 1.00 0.00 H new ATOM 101 N ALA A 142 5.537 -2.805 2.035 1.00 0.00 N ATOM 102 CA ALA A 142 6.882 -2.378 2.518 1.00 0.00 C ATOM 103 C ALA A 142 7.008 -0.861 2.368 1.00 0.00 C ATOM 104 O ALA A 142 6.682 -0.305 1.335 1.00 0.00 O ATOM 105 CB ALA A 142 7.967 -3.066 1.686 1.00 0.00 C ATOM 0 H ALA A 142 5.336 -2.574 1.062 1.00 0.00 H new ATOM 0 HA ALA A 142 7.002 -2.656 3.565 1.00 0.00 H new ATOM 0 HB1 ALA A 142 8.950 -2.753 2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 142 7.872 -4.147 1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 142 7.853 -2.788 0.638 1.00 0.00 H new ATOM 111 N ARG A 143 7.470 -0.187 3.391 1.00 0.00 N ATOM 112 CA ARG A 143 7.610 1.298 3.308 1.00 0.00 C ATOM 113 C ARG A 143 8.777 1.652 2.383 1.00 0.00 C ATOM 114 O ARG A 143 9.916 1.718 2.805 1.00 0.00 O ATOM 115 CB ARG A 143 7.874 1.874 4.703 1.00 0.00 C ATOM 116 CG ARG A 143 9.033 1.120 5.374 1.00 0.00 C ATOM 117 CD ARG A 143 8.502 0.253 6.521 1.00 0.00 C ATOM 118 NE ARG A 143 9.426 0.349 7.686 1.00 0.00 N ATOM 119 CZ ARG A 143 8.944 0.513 8.889 1.00 0.00 C ATOM 120 NH1 ARG A 143 8.628 1.708 9.309 1.00 0.00 N ATOM 121 NH2 ARG A 143 8.775 -0.518 9.671 1.00 0.00 N ATOM 0 H ARG A 143 7.756 -0.600 4.279 1.00 0.00 H new ATOM 0 HA ARG A 143 6.688 1.722 2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 143 8.115 2.934 4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 143 6.975 1.794 5.314 1.00 0.00 H new ATOM 0 HG2 ARG A 143 9.543 0.495 4.641 1.00 0.00 H new ATOM 0 HG3 ARG A 143 9.768 1.830 5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 143 7.503 0.582 6.807 1.00 0.00 H new ATOM 0 HD3 ARG A 143 8.415 -0.784 6.197 1.00 0.00 H new ATOM 0 HE ARG A 143 10.434 0.287 7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 143 8.757 2.514 8.698 1.00 0.00 H new ATOM 0 HH12 ARG A 143 8.252 1.835 10.248 1.00 0.00 H new ATOM 0 HH21 ARG A 143 9.019 -1.452 9.343 1.00 0.00 H new ATOM 0 HH22 ARG A 143 8.399 -0.389 10.610 1.00 0.00 H new ATOM 135 N LYS A 144 8.499 1.878 1.123 1.00 0.00 N ATOM 136 CA LYS A 144 9.585 2.226 0.160 1.00 0.00 C ATOM 137 C LYS A 144 9.063 3.262 -0.837 1.00 0.00 C ATOM 138 O LYS A 144 7.873 3.359 -1.076 1.00 0.00 O ATOM 139 CB LYS A 144 10.029 0.966 -0.593 1.00 0.00 C ATOM 140 CG LYS A 144 8.801 0.203 -1.097 1.00 0.00 C ATOM 141 CD LYS A 144 9.162 -0.567 -2.364 1.00 0.00 C ATOM 142 CE LYS A 144 10.169 -1.669 -2.025 1.00 0.00 C ATOM 143 NZ LYS A 144 11.553 -1.161 -2.242 1.00 0.00 N ATOM 0 H LYS A 144 7.563 1.836 0.720 1.00 0.00 H new ATOM 0 HA LYS A 144 10.436 2.638 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 144 10.668 1.239 -1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 144 10.620 0.328 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 144 8.447 -0.485 -0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 144 7.987 0.898 -1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 144 8.265 -1.003 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 144 9.585 0.111 -3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 144 10.044 -1.984 -0.989 1.00 0.00 H new ATOM 0 HE3 LYS A 144 9.990 -2.545 -2.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 144 12.138 -1.913 -2.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 144 11.526 -0.346 -2.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 144 11.962 -0.869 -1.332 1.00 0.00 H new ATOM 157 N THR A 145 9.944 4.037 -1.420 1.00 0.00 N ATOM 158 CA THR A 145 9.504 5.072 -2.400 1.00 0.00 C ATOM 159 C THR A 145 9.379 4.444 -3.789 1.00 0.00 C ATOM 160 O THR A 145 9.932 3.393 -4.056 1.00 0.00 O ATOM 161 CB THR A 145 10.532 6.205 -2.447 1.00 0.00 C ATOM 162 OG1 THR A 145 10.842 6.620 -1.125 1.00 0.00 O ATOM 163 CG2 THR A 145 9.957 7.384 -3.235 1.00 0.00 C ATOM 0 H THR A 145 10.950 3.996 -1.258 1.00 0.00 H new ATOM 0 HA THR A 145 8.537 5.470 -2.092 1.00 0.00 H new ATOM 0 HB THR A 145 11.440 5.852 -2.936 1.00 0.00 H new ATOM 0 HG1 THR A 145 11.501 7.345 -1.156 1.00 0.00 H new ATOM 0 HG21 THR A 145 10.689 8.191 -3.268 1.00 0.00 H new ATOM 0 HG22 THR A 145 9.723 7.064 -4.250 1.00 0.00 H new ATOM 0 HG23 THR A 145 9.048 7.738 -2.748 1.00 0.00 H new ATOM 171 N PHE A 146 8.652 5.078 -4.671 1.00 0.00 N ATOM 172 CA PHE A 146 8.476 4.524 -6.053 1.00 0.00 C ATOM 173 C PHE A 146 9.477 5.197 -6.997 1.00 0.00 C ATOM 174 O PHE A 146 10.401 5.858 -6.564 1.00 0.00 O ATOM 175 CB PHE A 146 7.043 4.776 -6.577 1.00 0.00 C ATOM 176 CG PHE A 146 6.065 4.934 -5.433 1.00 0.00 C ATOM 177 CD1 PHE A 146 5.786 3.850 -4.593 1.00 0.00 C ATOM 178 CD2 PHE A 146 5.447 6.168 -5.212 1.00 0.00 C ATOM 179 CE1 PHE A 146 4.889 4.001 -3.530 1.00 0.00 C ATOM 180 CE2 PHE A 146 4.550 6.320 -4.152 1.00 0.00 C ATOM 181 CZ PHE A 146 4.271 5.237 -3.309 1.00 0.00 C ATOM 0 H PHE A 146 8.169 5.959 -4.496 1.00 0.00 H new ATOM 0 HA PHE A 146 8.648 3.448 -6.016 1.00 0.00 H new ATOM 0 HB2 PHE A 146 7.031 5.673 -7.196 1.00 0.00 H new ATOM 0 HB3 PHE A 146 6.733 3.946 -7.212 1.00 0.00 H new ATOM 0 HD1 PHE A 146 6.263 2.897 -4.765 1.00 0.00 H new ATOM 0 HD2 PHE A 146 5.663 7.004 -5.861 1.00 0.00 H new ATOM 0 HE1 PHE A 146 4.674 3.165 -2.881 1.00 0.00 H new ATOM 0 HE2 PHE A 146 4.071 7.273 -3.982 1.00 0.00 H new ATOM 0 HZ PHE A 146 3.579 5.356 -2.488 1.00 0.00 H new ATOM 191 N LEU A 147 9.293 5.037 -8.283 1.00 0.00 N ATOM 192 CA LEU A 147 10.223 5.668 -9.266 1.00 0.00 C ATOM 193 C LEU A 147 9.640 7.006 -9.728 1.00 0.00 C ATOM 194 O LEU A 147 8.492 7.090 -10.114 1.00 0.00 O ATOM 195 CB LEU A 147 10.391 4.742 -10.475 1.00 0.00 C ATOM 196 CG LEU A 147 11.497 3.721 -10.193 1.00 0.00 C ATOM 197 CD1 LEU A 147 11.114 2.370 -10.803 1.00 0.00 C ATOM 198 CD2 LEU A 147 12.811 4.205 -10.813 1.00 0.00 C ATOM 0 H LEU A 147 8.535 4.494 -8.696 1.00 0.00 H new ATOM 0 HA LEU A 147 11.193 5.834 -8.797 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.453 4.228 -10.685 1.00 0.00 H new ATOM 0 HB3 LEU A 147 10.639 5.326 -11.361 1.00 0.00 H new ATOM 0 HG LEU A 147 11.622 3.612 -9.116 1.00 0.00 H new ATOM 0 HD11 LEU A 147 11.902 1.644 -10.602 1.00 0.00 H new ATOM 0 HD12 LEU A 147 10.179 2.023 -10.362 1.00 0.00 H new ATOM 0 HD13 LEU A 147 10.988 2.480 -11.880 1.00 0.00 H new ATOM 0 HD21 LEU A 147 13.598 3.478 -10.612 1.00 0.00 H new ATOM 0 HD22 LEU A 147 12.686 4.316 -11.890 1.00 0.00 H new ATOM 0 HD23 LEU A 147 13.086 5.166 -10.379 1.00 0.00 H new ATOM 210 N LYS A 148 10.429 8.052 -9.686 1.00 0.00 N ATOM 211 CA LYS A 148 9.939 9.399 -10.117 1.00 0.00 C ATOM 212 C LYS A 148 8.736 9.817 -9.251 1.00 0.00 C ATOM 213 O LYS A 148 8.905 10.436 -8.217 1.00 0.00 O ATOM 214 CB LYS A 148 9.553 9.356 -11.603 1.00 0.00 C ATOM 215 CG LYS A 148 10.814 9.179 -12.454 1.00 0.00 C ATOM 216 CD LYS A 148 11.373 10.553 -12.830 1.00 0.00 C ATOM 217 CE LYS A 148 12.125 10.460 -14.162 1.00 0.00 C ATOM 218 NZ LYS A 148 11.258 10.975 -15.258 1.00 0.00 N ATOM 0 H LYS A 148 11.398 8.030 -9.369 1.00 0.00 H new ATOM 0 HA LYS A 148 10.731 10.136 -9.985 1.00 0.00 H new ATOM 0 HB2 LYS A 148 8.860 8.535 -11.786 1.00 0.00 H new ATOM 0 HB3 LYS A 148 9.039 10.275 -11.883 1.00 0.00 H new ATOM 0 HG2 LYS A 148 11.561 8.609 -11.902 1.00 0.00 H new ATOM 0 HG3 LYS A 148 10.581 8.611 -13.354 1.00 0.00 H new ATOM 0 HD2 LYS A 148 10.562 11.277 -12.910 1.00 0.00 H new ATOM 0 HD3 LYS A 148 12.043 10.910 -12.048 1.00 0.00 H new ATOM 0 HE2 LYS A 148 13.048 11.038 -14.112 1.00 0.00 H new ATOM 0 HE3 LYS A 148 12.406 9.426 -14.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 148 11.768 10.912 -16.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 148 10.389 10.406 -15.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 148 11.011 11.967 -15.068 1.00 0.00 H new ATOM 232 N LEU A 149 7.529 9.488 -9.655 1.00 0.00 N ATOM 233 CA LEU A 149 6.332 9.869 -8.845 1.00 0.00 C ATOM 234 C LEU A 149 5.170 8.935 -9.189 1.00 0.00 C ATOM 235 O LEU A 149 5.219 8.206 -10.164 1.00 0.00 O ATOM 236 CB LEU A 149 5.939 11.316 -9.160 1.00 0.00 C ATOM 237 CG LEU A 149 5.375 11.983 -7.900 1.00 0.00 C ATOM 238 CD1 LEU A 149 5.887 13.422 -7.803 1.00 0.00 C ATOM 239 CD2 LEU A 149 3.843 11.991 -7.964 1.00 0.00 C ATOM 0 H LEU A 149 7.325 8.972 -10.511 1.00 0.00 H new ATOM 0 HA LEU A 149 6.567 9.783 -7.784 1.00 0.00 H new ATOM 0 HB2 LEU A 149 6.807 11.869 -9.519 1.00 0.00 H new ATOM 0 HB3 LEU A 149 5.196 11.336 -9.958 1.00 0.00 H new ATOM 0 HG LEU A 149 5.700 11.424 -7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 149 5.484 13.892 -6.906 1.00 0.00 H new ATOM 0 HD12 LEU A 149 6.976 13.418 -7.752 1.00 0.00 H new ATOM 0 HD13 LEU A 149 5.567 13.982 -8.682 1.00 0.00 H new ATOM 0 HD21 LEU A 149 3.444 12.465 -7.068 1.00 0.00 H new ATOM 0 HD22 LEU A 149 3.518 12.547 -8.844 1.00 0.00 H new ATOM 0 HD23 LEU A 149 3.476 10.967 -8.026 1.00 0.00 H new ATOM 251 N ALA A 150 4.128 8.946 -8.394 1.00 0.00 N ATOM 252 CA ALA A 150 2.964 8.052 -8.668 1.00 0.00 C ATOM 253 C ALA A 150 1.674 8.707 -8.161 1.00 0.00 C ATOM 254 O ALA A 150 1.638 9.891 -7.888 1.00 0.00 O ATOM 255 CB ALA A 150 3.179 6.716 -7.952 1.00 0.00 C ATOM 0 H ALA A 150 4.035 9.536 -7.567 1.00 0.00 H new ATOM 0 HA ALA A 150 2.878 7.884 -9.742 1.00 0.00 H new ATOM 0 HB1 ALA A 150 2.332 6.058 -8.148 1.00 0.00 H new ATOM 0 HB2 ALA A 150 4.093 6.250 -8.319 1.00 0.00 H new ATOM 0 HB3 ALA A 150 3.264 6.888 -6.879 1.00 0.00 H new ATOM 261 N PHE A 151 0.620 7.940 -8.035 1.00 0.00 N ATOM 262 CA PHE A 151 -0.679 8.496 -7.548 1.00 0.00 C ATOM 263 C PHE A 151 -1.414 7.407 -6.756 1.00 0.00 C ATOM 264 O PHE A 151 -1.333 6.239 -7.084 1.00 0.00 O ATOM 265 CB PHE A 151 -1.536 8.908 -8.747 1.00 0.00 C ATOM 266 CG PHE A 151 -1.321 10.369 -9.065 1.00 0.00 C ATOM 267 CD1 PHE A 151 -0.166 10.778 -9.742 1.00 0.00 C ATOM 268 CD2 PHE A 151 -2.279 11.317 -8.685 1.00 0.00 C ATOM 269 CE1 PHE A 151 0.033 12.131 -10.038 1.00 0.00 C ATOM 270 CE2 PHE A 151 -2.082 12.671 -8.981 1.00 0.00 C ATOM 271 CZ PHE A 151 -0.926 13.078 -9.656 1.00 0.00 C ATOM 0 H PHE A 151 0.604 6.943 -8.251 1.00 0.00 H new ATOM 0 HA PHE A 151 -0.497 9.364 -6.914 1.00 0.00 H new ATOM 0 HB2 PHE A 151 -1.279 8.298 -9.613 1.00 0.00 H new ATOM 0 HB3 PHE A 151 -2.589 8.727 -8.530 1.00 0.00 H new ATOM 0 HD1 PHE A 151 0.573 10.048 -10.036 1.00 0.00 H new ATOM 0 HD2 PHE A 151 -3.171 11.003 -8.163 1.00 0.00 H new ATOM 0 HE1 PHE A 151 0.925 12.445 -10.560 1.00 0.00 H new ATOM 0 HE2 PHE A 151 -2.822 13.401 -8.688 1.00 0.00 H new ATOM 0 HZ PHE A 151 -0.773 14.123 -9.883 1.00 0.00 H new ATOM 281 N CYS A 152 -2.113 7.773 -5.705 1.00 0.00 N ATOM 282 CA CYS A 152 -2.828 6.741 -4.888 1.00 0.00 C ATOM 283 C CYS A 152 -4.195 6.410 -5.488 1.00 0.00 C ATOM 284 O CYS A 152 -5.109 7.217 -5.470 1.00 0.00 O ATOM 285 CB CYS A 152 -3.029 7.244 -3.472 1.00 0.00 C ATOM 286 SG CYS A 152 -3.556 5.850 -2.449 1.00 0.00 S ATOM 0 H CYS A 152 -2.218 8.734 -5.381 1.00 0.00 H new ATOM 0 HA CYS A 152 -2.213 5.841 -4.884 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -2.104 7.671 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -3.778 8.035 -3.452 1.00 0.00 H new ATOM 0 HG CYS A 152 -3.692 4.793 -3.193 1.00 0.00 H new ATOM 291 N ASP A 153 -4.344 5.210 -5.986 1.00 0.00 N ATOM 292 CA ASP A 153 -5.652 4.784 -6.580 1.00 0.00 C ATOM 293 C ASP A 153 -6.774 4.749 -5.515 1.00 0.00 C ATOM 294 O ASP A 153 -7.935 4.604 -5.846 1.00 0.00 O ATOM 295 CB ASP A 153 -5.480 3.383 -7.177 1.00 0.00 C ATOM 296 CG ASP A 153 -5.002 2.413 -6.094 1.00 0.00 C ATOM 297 OD1 ASP A 153 -3.803 2.347 -5.873 1.00 0.00 O ATOM 298 OD2 ASP A 153 -5.841 1.755 -5.504 1.00 0.00 O ATOM 0 H ASP A 153 -3.612 4.500 -6.008 1.00 0.00 H new ATOM 0 HA ASP A 153 -5.939 5.504 -7.347 1.00 0.00 H new ATOM 0 HB2 ASP A 153 -6.425 3.038 -7.596 1.00 0.00 H new ATOM 0 HB3 ASP A 153 -4.760 3.412 -7.995 1.00 0.00 H new ATOM 303 N ILE A 154 -6.440 4.856 -4.251 1.00 0.00 N ATOM 304 CA ILE A 154 -7.480 4.801 -3.171 1.00 0.00 C ATOM 305 C ILE A 154 -7.884 6.207 -2.742 1.00 0.00 C ATOM 306 O ILE A 154 -8.974 6.416 -2.240 1.00 0.00 O ATOM 307 CB ILE A 154 -6.865 4.071 -1.965 1.00 0.00 C ATOM 308 CG1 ILE A 154 -6.533 2.616 -2.419 1.00 0.00 C ATOM 309 CG2 ILE A 154 -7.804 4.127 -0.723 1.00 0.00 C ATOM 310 CD1 ILE A 154 -7.654 1.628 -2.053 1.00 0.00 C ATOM 0 H ILE A 154 -5.484 4.980 -3.917 1.00 0.00 H new ATOM 0 HA ILE A 154 -8.365 4.283 -3.541 1.00 0.00 H new ATOM 0 HB ILE A 154 -5.947 4.562 -1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 154 -6.374 2.600 -3.497 1.00 0.00 H new ATOM 0 HG13 ILE A 154 -5.601 2.295 -1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 154 -7.337 3.601 0.110 1.00 0.00 H new ATOM 0 HG22 ILE A 154 -7.977 5.166 -0.445 1.00 0.00 H new ATOM 0 HG23 ILE A 154 -8.755 3.653 -0.964 1.00 0.00 H new ATOM 0 HD11 ILE A 154 -7.381 0.627 -2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 154 -7.796 1.623 -0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 154 -8.581 1.933 -2.539 1.00 0.00 H new ATOM 322 N CYS A 155 -7.001 7.150 -2.873 1.00 0.00 N ATOM 323 CA CYS A 155 -7.317 8.519 -2.401 1.00 0.00 C ATOM 324 C CYS A 155 -7.867 9.405 -3.523 1.00 0.00 C ATOM 325 O CYS A 155 -9.063 9.497 -3.696 1.00 0.00 O ATOM 326 CB CYS A 155 -6.061 9.102 -1.793 1.00 0.00 C ATOM 327 SG CYS A 155 -5.753 8.262 -0.219 1.00 0.00 S ATOM 0 H CYS A 155 -6.076 7.032 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 155 -8.107 8.473 -1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 155 -5.215 8.969 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 155 -6.177 10.174 -1.635 1.00 0.00 H new ATOM 0 HG CYS A 155 -4.487 7.985 -0.116 1.00 0.00 H new ATOM 332 N GLN A 156 -7.015 10.061 -4.277 1.00 0.00 N ATOM 333 CA GLN A 156 -7.486 10.963 -5.388 1.00 0.00 C ATOM 334 C GLN A 156 -6.332 11.845 -5.894 1.00 0.00 C ATOM 335 O GLN A 156 -6.414 12.403 -6.975 1.00 0.00 O ATOM 336 CB GLN A 156 -8.632 11.883 -4.912 1.00 0.00 C ATOM 337 CG GLN A 156 -9.982 11.347 -5.414 1.00 0.00 C ATOM 338 CD GLN A 156 -10.528 12.259 -6.516 1.00 0.00 C ATOM 339 OE1 GLN A 156 -11.713 12.515 -6.578 1.00 0.00 O ATOM 340 NE2 GLN A 156 -9.705 12.762 -7.397 1.00 0.00 N ATOM 0 H GLN A 156 -6.002 10.012 -4.172 1.00 0.00 H new ATOM 0 HA GLN A 156 -7.847 10.322 -6.193 1.00 0.00 H new ATOM 0 HB2 GLN A 156 -8.636 11.939 -3.823 1.00 0.00 H new ATOM 0 HB3 GLN A 156 -8.474 12.896 -5.282 1.00 0.00 H new ATOM 0 HG2 GLN A 156 -9.861 10.333 -5.796 1.00 0.00 H new ATOM 0 HG3 GLN A 156 -10.692 11.294 -4.589 1.00 0.00 H new ATOM 0 HE21 GLN A 156 -8.709 12.547 -7.345 1.00 0.00 H new ATOM 0 HE22 GLN A 156 -10.058 13.369 -8.136 1.00 0.00 H new ATOM 349 N LYS A 157 -5.268 11.991 -5.137 1.00 0.00 N ATOM 350 CA LYS A 157 -4.141 12.847 -5.593 1.00 0.00 C ATOM 351 C LYS A 157 -2.892 11.985 -5.714 1.00 0.00 C ATOM 352 O LYS A 157 -2.954 10.774 -5.670 1.00 0.00 O ATOM 353 CB LYS A 157 -3.891 13.955 -4.566 1.00 0.00 C ATOM 354 CG LYS A 157 -5.178 14.749 -4.335 1.00 0.00 C ATOM 355 CD LYS A 157 -5.228 15.221 -2.880 1.00 0.00 C ATOM 356 CE LYS A 157 -6.558 15.928 -2.615 1.00 0.00 C ATOM 357 NZ LYS A 157 -6.381 17.398 -2.782 1.00 0.00 N ATOM 0 H LYS A 157 -5.138 11.552 -4.225 1.00 0.00 H new ATOM 0 HA LYS A 157 -4.383 13.296 -6.556 1.00 0.00 H new ATOM 0 HB2 LYS A 157 -3.547 13.522 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 157 -3.102 14.619 -4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 157 -5.216 15.605 -5.008 1.00 0.00 H new ATOM 0 HG3 LYS A 157 -6.046 14.129 -4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 157 -5.116 14.371 -2.207 1.00 0.00 H new ATOM 0 HD3 LYS A 157 -4.398 15.898 -2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 157 -7.320 15.562 -3.303 1.00 0.00 H new ATOM 0 HE3 LYS A 157 -6.906 15.705 -1.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 157 -7.285 17.879 -2.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 157 -5.666 17.740 -2.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 157 -6.068 17.602 -3.752 1.00 0.00 H new ATOM 371 N PHE A 158 -1.764 12.606 -5.883 1.00 0.00 N ATOM 372 CA PHE A 158 -0.485 11.860 -6.029 1.00 0.00 C ATOM 373 C PHE A 158 -0.291 10.849 -4.878 1.00 0.00 C ATOM 374 O PHE A 158 -1.052 10.793 -3.933 1.00 0.00 O ATOM 375 CB PHE A 158 0.664 12.886 -5.996 1.00 0.00 C ATOM 376 CG PHE A 158 0.818 13.396 -4.579 1.00 0.00 C ATOM 377 CD1 PHE A 158 0.037 14.457 -4.123 1.00 0.00 C ATOM 378 CD2 PHE A 158 1.705 12.750 -3.711 1.00 0.00 C ATOM 379 CE1 PHE A 158 0.149 14.882 -2.798 1.00 0.00 C ATOM 380 CE2 PHE A 158 1.813 13.169 -2.385 1.00 0.00 C ATOM 381 CZ PHE A 158 1.036 14.237 -1.924 1.00 0.00 C ATOM 0 H PHE A 158 -1.671 13.621 -5.927 1.00 0.00 H new ATOM 0 HA PHE A 158 -0.498 11.304 -6.967 1.00 0.00 H new ATOM 0 HB2 PHE A 158 1.592 12.425 -6.335 1.00 0.00 H new ATOM 0 HB3 PHE A 158 0.452 13.713 -6.674 1.00 0.00 H new ATOM 0 HD1 PHE A 158 -0.653 14.949 -4.793 1.00 0.00 H new ATOM 0 HD2 PHE A 158 2.306 11.927 -4.068 1.00 0.00 H new ATOM 0 HE1 PHE A 158 -0.449 15.709 -2.445 1.00 0.00 H new ATOM 0 HE2 PHE A 158 2.496 12.669 -1.714 1.00 0.00 H new ATOM 0 HZ PHE A 158 1.119 14.564 -0.898 1.00 0.00 H new ATOM 391 N LEU A 159 0.777 10.115 -4.951 1.00 0.00 N ATOM 392 CA LEU A 159 1.140 9.153 -3.877 1.00 0.00 C ATOM 393 C LEU A 159 2.632 9.354 -3.624 1.00 0.00 C ATOM 394 O LEU A 159 3.388 9.608 -4.544 1.00 0.00 O ATOM 395 CB LEU A 159 0.865 7.719 -4.339 1.00 0.00 C ATOM 396 CG LEU A 159 1.309 6.717 -3.266 1.00 0.00 C ATOM 397 CD1 LEU A 159 0.555 6.969 -1.961 1.00 0.00 C ATOM 398 CD2 LEU A 159 1.009 5.303 -3.755 1.00 0.00 C ATOM 0 H LEU A 159 1.433 10.141 -5.732 1.00 0.00 H new ATOM 0 HA LEU A 159 0.556 9.319 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -0.198 7.594 -4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 159 1.395 7.522 -5.271 1.00 0.00 H new ATOM 0 HG LEU A 159 2.377 6.835 -3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 159 0.880 6.251 -1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 159 0.762 7.980 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -0.516 6.856 -2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 159 1.321 4.583 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -0.061 5.200 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 159 1.552 5.115 -4.681 1.00 0.00 H new ATOM 410 N LEU A 160 3.060 9.291 -2.394 1.00 0.00 N ATOM 411 CA LEU A 160 4.489 9.530 -2.094 1.00 0.00 C ATOM 412 C LEU A 160 5.106 8.285 -1.459 1.00 0.00 C ATOM 413 O LEU A 160 4.498 7.232 -1.428 1.00 0.00 O ATOM 414 CB LEU A 160 4.569 10.722 -1.139 1.00 0.00 C ATOM 415 CG LEU A 160 3.872 10.398 0.193 1.00 0.00 C ATOM 416 CD1 LEU A 160 4.922 10.152 1.281 1.00 0.00 C ATOM 417 CD2 LEU A 160 2.982 11.571 0.611 1.00 0.00 C ATOM 0 H LEU A 160 2.475 9.083 -1.584 1.00 0.00 H new ATOM 0 HA LEU A 160 5.045 9.745 -3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 160 5.612 10.979 -0.956 1.00 0.00 H new ATOM 0 HB3 LEU A 160 4.102 11.594 -1.597 1.00 0.00 H new ATOM 0 HG LEU A 160 3.262 9.504 0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 160 4.423 9.923 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 160 5.555 9.313 0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 160 5.535 11.045 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 160 2.491 11.336 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 160 3.593 12.466 0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 160 2.228 11.747 -0.156 1.00 0.00 H new ATOM 429 N ASN A 161 6.312 8.396 -0.952 1.00 0.00 N ATOM 430 CA ASN A 161 6.982 7.218 -0.312 1.00 0.00 C ATOM 431 C ASN A 161 6.059 6.625 0.756 1.00 0.00 C ATOM 432 O ASN A 161 6.014 7.093 1.880 1.00 0.00 O ATOM 433 CB ASN A 161 8.295 7.673 0.339 1.00 0.00 C ATOM 434 CG ASN A 161 9.036 6.465 0.930 1.00 0.00 C ATOM 435 OD1 ASN A 161 8.513 5.368 0.965 1.00 0.00 O ATOM 436 ND2 ASN A 161 10.243 6.627 1.398 1.00 0.00 N ATOM 0 H ASN A 161 6.863 9.255 -0.954 1.00 0.00 H new ATOM 0 HA ASN A 161 7.193 6.462 -1.068 1.00 0.00 H new ATOM 0 HB2 ASN A 161 8.924 8.169 -0.400 1.00 0.00 H new ATOM 0 HB3 ASN A 161 8.088 8.402 1.123 1.00 0.00 H new ATOM 0 HD21 ASN A 161 10.748 5.833 1.793 1.00 0.00 H new ATOM 0 HD22 ASN A 161 10.682 7.547 1.369 1.00 0.00 H new ATOM 443 N GLY A 162 5.317 5.610 0.403 1.00 0.00 N ATOM 444 CA GLY A 162 4.385 4.989 1.381 1.00 0.00 C ATOM 445 C GLY A 162 4.546 3.479 1.334 1.00 0.00 C ATOM 446 O GLY A 162 5.641 2.962 1.434 1.00 0.00 O ATOM 0 H GLY A 162 5.318 5.185 -0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 162 4.594 5.358 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 162 3.357 5.265 1.147 1.00 0.00 H new ATOM 450 N PHE A 163 3.463 2.768 1.177 1.00 0.00 N ATOM 451 CA PHE A 163 3.546 1.284 1.124 1.00 0.00 C ATOM 452 C PHE A 163 3.028 0.778 -0.225 1.00 0.00 C ATOM 453 O PHE A 163 1.854 0.900 -0.538 1.00 0.00 O ATOM 454 CB PHE A 163 2.684 0.687 2.238 1.00 0.00 C ATOM 455 CG PHE A 163 3.410 0.786 3.558 1.00 0.00 C ATOM 456 CD1 PHE A 163 3.648 2.039 4.134 1.00 0.00 C ATOM 457 CD2 PHE A 163 3.837 -0.378 4.208 1.00 0.00 C ATOM 458 CE1 PHE A 163 4.315 2.128 5.363 1.00 0.00 C ATOM 459 CE2 PHE A 163 4.505 -0.288 5.435 1.00 0.00 C ATOM 460 CZ PHE A 163 4.743 0.965 6.013 1.00 0.00 C ATOM 0 H PHE A 163 2.523 3.153 1.083 1.00 0.00 H new ATOM 0 HA PHE A 163 4.586 0.983 1.251 1.00 0.00 H new ATOM 0 HB2 PHE A 163 1.732 1.215 2.296 1.00 0.00 H new ATOM 0 HB3 PHE A 163 2.457 -0.356 2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 163 3.318 2.936 3.632 1.00 0.00 H new ATOM 0 HD2 PHE A 163 3.651 -1.345 3.763 1.00 0.00 H new ATOM 0 HE1 PHE A 163 4.499 3.094 5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 163 4.837 -1.185 5.936 1.00 0.00 H new ATOM 0 HZ PHE A 163 5.257 1.034 6.960 1.00 0.00 H new ATOM 470 N ARG A 164 3.892 0.197 -1.018 1.00 0.00 N ATOM 471 CA ARG A 164 3.460 -0.349 -2.337 1.00 0.00 C ATOM 472 C ARG A 164 3.716 -1.850 -2.370 1.00 0.00 C ATOM 473 O ARG A 164 4.802 -2.307 -2.067 1.00 0.00 O ATOM 474 CB ARG A 164 4.245 0.282 -3.494 1.00 0.00 C ATOM 475 CG ARG A 164 5.722 0.484 -3.120 1.00 0.00 C ATOM 476 CD ARG A 164 6.622 0.091 -4.299 1.00 0.00 C ATOM 477 NE ARG A 164 6.117 0.708 -5.559 1.00 0.00 N ATOM 478 CZ ARG A 164 6.773 0.543 -6.676 1.00 0.00 C ATOM 479 NH1 ARG A 164 7.995 0.988 -6.788 1.00 0.00 N ATOM 480 NH2 ARG A 164 6.206 -0.068 -7.680 1.00 0.00 N ATOM 0 H ARG A 164 4.883 0.078 -0.806 1.00 0.00 H new ATOM 0 HA ARG A 164 2.401 -0.122 -2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 164 4.174 -0.356 -4.375 1.00 0.00 H new ATOM 0 HB3 ARG A 164 3.800 1.241 -3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 164 5.898 1.525 -2.849 1.00 0.00 H new ATOM 0 HG3 ARG A 164 5.970 -0.119 -2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 164 7.645 0.417 -4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 164 6.647 -0.994 -4.401 1.00 0.00 H new ATOM 0 HE ARG A 164 5.259 1.259 -5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 164 8.438 1.465 -6.003 1.00 0.00 H new ATOM 0 HH12 ARG A 164 8.507 0.859 -7.661 1.00 0.00 H new ATOM 0 HH21 ARG A 164 5.251 -0.416 -7.592 1.00 0.00 H new ATOM 0 HH22 ARG A 164 6.717 -0.197 -8.553 1.00 0.00 H new ATOM 494 N CYS A 165 2.731 -2.622 -2.760 1.00 0.00 N ATOM 495 CA CYS A 165 2.929 -4.097 -2.841 1.00 0.00 C ATOM 496 C CYS A 165 3.972 -4.373 -3.923 1.00 0.00 C ATOM 497 O CYS A 165 3.800 -3.994 -5.070 1.00 0.00 O ATOM 498 CB CYS A 165 1.607 -4.779 -3.207 1.00 0.00 C ATOM 499 SG CYS A 165 1.833 -6.580 -3.250 1.00 0.00 S ATOM 0 H CYS A 165 1.802 -2.293 -3.024 1.00 0.00 H new ATOM 0 HA CYS A 165 3.266 -4.488 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 165 0.839 -4.517 -2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 165 1.261 -4.424 -4.178 1.00 0.00 H new ATOM 0 HG CYS A 165 0.675 -7.160 -3.361 1.00 0.00 H new ATOM 504 N GLN A 166 5.052 -5.020 -3.563 1.00 0.00 N ATOM 505 CA GLN A 166 6.129 -5.318 -4.556 1.00 0.00 C ATOM 506 C GLN A 166 5.879 -6.668 -5.242 1.00 0.00 C ATOM 507 O GLN A 166 6.798 -7.297 -5.735 1.00 0.00 O ATOM 508 CB GLN A 166 7.477 -5.361 -3.833 1.00 0.00 C ATOM 509 CG GLN A 166 8.590 -4.940 -4.793 1.00 0.00 C ATOM 510 CD GLN A 166 9.951 -5.225 -4.154 1.00 0.00 C ATOM 511 OE1 GLN A 166 10.154 -6.273 -3.576 1.00 0.00 O ATOM 512 NE2 GLN A 166 10.895 -4.329 -4.235 1.00 0.00 N ATOM 0 H GLN A 166 5.235 -5.357 -2.618 1.00 0.00 H new ATOM 0 HA GLN A 166 6.132 -4.537 -5.316 1.00 0.00 H new ATOM 0 HB2 GLN A 166 7.458 -4.697 -2.969 1.00 0.00 H new ATOM 0 HB3 GLN A 166 7.668 -6.367 -3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 166 8.498 -5.482 -5.734 1.00 0.00 H new ATOM 0 HG3 GLN A 166 8.501 -3.879 -5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 166 10.723 -3.449 -4.721 1.00 0.00 H new ATOM 0 HE22 GLN A 166 11.806 -4.508 -3.812 1.00 0.00 H new ATOM 521 N THR A 167 4.650 -7.115 -5.288 1.00 0.00 N ATOM 522 CA THR A 167 4.337 -8.412 -5.952 1.00 0.00 C ATOM 523 C THR A 167 3.374 -8.149 -7.112 1.00 0.00 C ATOM 524 O THR A 167 3.510 -8.714 -8.180 1.00 0.00 O ATOM 525 CB THR A 167 3.698 -9.381 -4.949 1.00 0.00 C ATOM 526 OG1 THR A 167 3.830 -8.871 -3.628 1.00 0.00 O ATOM 527 CG2 THR A 167 4.382 -10.752 -5.034 1.00 0.00 C ATOM 0 H THR A 167 3.845 -6.631 -4.890 1.00 0.00 H new ATOM 0 HA THR A 167 5.256 -8.863 -6.327 1.00 0.00 H new ATOM 0 HB THR A 167 2.641 -9.488 -5.192 1.00 0.00 H new ATOM 0 HG1 THR A 167 3.196 -8.135 -3.496 1.00 0.00 H new ATOM 0 HG21 THR A 167 3.922 -11.433 -4.318 1.00 0.00 H new ATOM 0 HG22 THR A 167 4.269 -11.153 -6.041 1.00 0.00 H new ATOM 0 HG23 THR A 167 5.442 -10.645 -4.803 1.00 0.00 H new ATOM 535 N CYS A 168 2.408 -7.287 -6.908 1.00 0.00 N ATOM 536 CA CYS A 168 1.441 -6.978 -7.999 1.00 0.00 C ATOM 537 C CYS A 168 1.665 -5.547 -8.503 1.00 0.00 C ATOM 538 O CYS A 168 1.289 -5.219 -9.614 1.00 0.00 O ATOM 539 CB CYS A 168 0.000 -7.138 -7.492 1.00 0.00 C ATOM 540 SG CYS A 168 -0.281 -6.082 -6.050 1.00 0.00 S ATOM 0 H CYS A 168 2.250 -6.786 -6.033 1.00 0.00 H new ATOM 0 HA CYS A 168 1.602 -7.675 -8.822 1.00 0.00 H new ATOM 0 HB2 CYS A 168 -0.702 -6.878 -8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 168 -0.187 -8.179 -7.230 1.00 0.00 H new ATOM 0 HG CYS A 168 0.541 -6.417 -5.100 1.00 0.00 H new ATOM 545 N GLY A 169 2.275 -4.689 -7.709 1.00 0.00 N ATOM 546 CA GLY A 169 2.513 -3.293 -8.168 1.00 0.00 C ATOM 547 C GLY A 169 1.438 -2.382 -7.585 1.00 0.00 C ATOM 548 O GLY A 169 0.899 -1.529 -8.266 1.00 0.00 O ATOM 0 H GLY A 169 2.613 -4.902 -6.770 1.00 0.00 H new ATOM 0 HA2 GLY A 169 3.501 -2.957 -7.852 1.00 0.00 H new ATOM 0 HA3 GLY A 169 2.494 -3.247 -9.257 1.00 0.00 H new ATOM 552 N TYR A 170 1.129 -2.553 -6.325 1.00 0.00 N ATOM 553 CA TYR A 170 0.093 -1.690 -5.688 1.00 0.00 C ATOM 554 C TYR A 170 0.804 -0.541 -4.978 1.00 0.00 C ATOM 555 O TYR A 170 1.955 -0.665 -4.612 1.00 0.00 O ATOM 556 CB TYR A 170 -0.721 -2.515 -4.678 1.00 0.00 C ATOM 557 CG TYR A 170 -2.197 -2.377 -4.978 1.00 0.00 C ATOM 558 CD1 TYR A 170 -2.854 -1.170 -4.715 1.00 0.00 C ATOM 559 CD2 TYR A 170 -2.904 -3.456 -5.522 1.00 0.00 C ATOM 560 CE1 TYR A 170 -4.220 -1.041 -4.997 1.00 0.00 C ATOM 561 CE2 TYR A 170 -4.270 -3.327 -5.803 1.00 0.00 C ATOM 562 CZ TYR A 170 -4.927 -2.119 -5.539 1.00 0.00 C ATOM 563 OH TYR A 170 -6.273 -1.991 -5.818 1.00 0.00 O ATOM 0 H TYR A 170 1.549 -3.252 -5.712 1.00 0.00 H new ATOM 0 HA TYR A 170 -0.591 -1.297 -6.441 1.00 0.00 H new ATOM 0 HB2 TYR A 170 -0.426 -3.563 -4.729 1.00 0.00 H new ATOM 0 HB3 TYR A 170 -0.513 -2.174 -3.664 1.00 0.00 H new ATOM 0 HD1 TYR A 170 -2.308 -0.338 -4.295 1.00 0.00 H new ATOM 0 HD2 TYR A 170 -2.396 -4.387 -5.725 1.00 0.00 H new ATOM 0 HE1 TYR A 170 -4.727 -0.109 -4.796 1.00 0.00 H new ATOM 0 HE2 TYR A 170 -4.816 -4.159 -6.223 1.00 0.00 H new ATOM 0 HH TYR A 170 -6.611 -2.832 -6.191 1.00 0.00 H new ATOM 573 N LYS A 171 0.146 0.577 -4.795 1.00 0.00 N ATOM 574 CA LYS A 171 0.819 1.721 -4.117 1.00 0.00 C ATOM 575 C LYS A 171 -0.216 2.601 -3.418 1.00 0.00 C ATOM 576 O LYS A 171 -1.254 2.912 -3.971 1.00 0.00 O ATOM 577 CB LYS A 171 1.597 2.532 -5.165 1.00 0.00 C ATOM 578 CG LYS A 171 0.651 3.082 -6.243 1.00 0.00 C ATOM 579 CD LYS A 171 0.793 2.258 -7.522 1.00 0.00 C ATOM 580 CE LYS A 171 1.935 2.817 -8.377 1.00 0.00 C ATOM 581 NZ LYS A 171 1.369 3.636 -9.486 1.00 0.00 N ATOM 0 H LYS A 171 -0.818 0.744 -5.083 1.00 0.00 H new ATOM 0 HA LYS A 171 1.511 1.347 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 171 2.120 3.356 -4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 171 2.356 1.902 -5.628 1.00 0.00 H new ATOM 0 HG2 LYS A 171 -0.379 3.047 -5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 171 0.883 4.128 -6.445 1.00 0.00 H new ATOM 0 HD2 LYS A 171 0.990 1.215 -7.273 1.00 0.00 H new ATOM 0 HD3 LYS A 171 -0.140 2.281 -8.085 1.00 0.00 H new ATOM 0 HE2 LYS A 171 2.599 3.426 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 171 2.534 2.001 -8.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 171 2.143 4.016 -10.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 171 0.752 3.042 -10.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 171 0.816 4.422 -9.089 1.00 0.00 H new ATOM 595 N PHE A 172 0.048 3.008 -2.193 1.00 0.00 N ATOM 596 CA PHE A 172 -0.945 3.872 -1.481 1.00 0.00 C ATOM 597 C PHE A 172 -0.458 4.262 -0.078 1.00 0.00 C ATOM 598 O PHE A 172 0.612 3.884 0.351 1.00 0.00 O ATOM 599 CB PHE A 172 -2.283 3.139 -1.371 1.00 0.00 C ATOM 600 CG PHE A 172 -2.083 1.712 -0.899 1.00 0.00 C ATOM 601 CD1 PHE A 172 -1.586 1.452 0.385 1.00 0.00 C ATOM 602 CD2 PHE A 172 -2.420 0.650 -1.745 1.00 0.00 C ATOM 603 CE1 PHE A 172 -1.424 0.132 0.818 1.00 0.00 C ATOM 604 CE2 PHE A 172 -2.257 -0.671 -1.311 1.00 0.00 C ATOM 605 CZ PHE A 172 -1.759 -0.929 -0.029 1.00 0.00 C ATOM 0 H PHE A 172 0.893 2.782 -1.667 1.00 0.00 H new ATOM 0 HA PHE A 172 -1.066 4.786 -2.062 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -2.935 3.668 -0.676 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -2.783 3.139 -2.340 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -1.328 2.271 1.040 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -2.806 0.849 -2.734 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -1.040 -0.068 1.807 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -2.515 -1.490 -1.965 1.00 0.00 H new ATOM 0 HZ PHE A 172 -1.633 -1.948 0.306 1.00 0.00 H new ATOM 615 N HIS A 173 -1.247 5.046 0.622 1.00 0.00 N ATOM 616 CA HIS A 173 -0.858 5.517 1.993 1.00 0.00 C ATOM 617 C HIS A 173 -1.460 4.601 3.091 1.00 0.00 C ATOM 618 O HIS A 173 -1.763 3.450 2.853 1.00 0.00 O ATOM 619 CB HIS A 173 -1.352 6.960 2.212 1.00 0.00 C ATOM 620 CG HIS A 173 -1.459 7.720 0.939 1.00 0.00 C ATOM 621 ND1 HIS A 173 -2.626 7.731 0.169 1.00 0.00 N ATOM 622 CD2 HIS A 173 -0.586 8.559 0.334 1.00 0.00 C ATOM 623 CE1 HIS A 173 -2.388 8.585 -0.835 1.00 0.00 C ATOM 624 NE2 HIS A 173 -1.162 9.107 -0.773 1.00 0.00 N ATOM 0 H HIS A 173 -2.154 5.383 0.298 1.00 0.00 H new ATOM 0 HA HIS A 173 0.229 5.481 2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 173 -2.325 6.938 2.702 1.00 0.00 H new ATOM 0 HB3 HIS A 173 -0.668 7.477 2.885 1.00 0.00 H new ATOM 0 HD2 HIS A 173 0.417 8.764 0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 173 -3.106 8.823 -1.606 1.00 0.00 H new ATOM 0 HE2 HIS A 173 -0.743 9.776 -1.419 1.00 0.00 H new ATOM 632 N GLU A 174 -1.612 5.110 4.305 1.00 0.00 N ATOM 633 CA GLU A 174 -2.165 4.283 5.433 1.00 0.00 C ATOM 634 C GLU A 174 -3.683 4.088 5.293 1.00 0.00 C ATOM 635 O GLU A 174 -4.229 3.108 5.762 1.00 0.00 O ATOM 636 CB GLU A 174 -1.863 4.983 6.760 1.00 0.00 C ATOM 637 CG GLU A 174 -1.565 3.937 7.838 1.00 0.00 C ATOM 638 CD GLU A 174 -0.443 4.439 8.747 1.00 0.00 C ATOM 639 OE1 GLU A 174 -0.735 5.209 9.646 1.00 0.00 O ATOM 640 OE2 GLU A 174 0.691 4.046 8.526 1.00 0.00 O ATOM 0 H GLU A 174 -1.374 6.069 4.558 1.00 0.00 H new ATOM 0 HA GLU A 174 -1.693 3.301 5.404 1.00 0.00 H new ATOM 0 HB2 GLU A 174 -1.011 5.653 6.644 1.00 0.00 H new ATOM 0 HB3 GLU A 174 -2.712 5.597 7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 174 -2.462 3.741 8.426 1.00 0.00 H new ATOM 0 HG3 GLU A 174 -1.276 2.994 7.374 1.00 0.00 H new ATOM 647 N HIS A 175 -4.366 4.994 4.635 1.00 0.00 N ATOM 648 CA HIS A 175 -5.849 4.847 4.436 1.00 0.00 C ATOM 649 C HIS A 175 -6.150 3.708 3.473 1.00 0.00 C ATOM 650 O HIS A 175 -7.297 3.473 3.134 1.00 0.00 O ATOM 651 CB HIS A 175 -6.385 6.102 3.741 1.00 0.00 C ATOM 652 CG HIS A 175 -6.602 7.195 4.750 1.00 0.00 C ATOM 653 ND1 HIS A 175 -6.011 8.463 4.620 1.00 0.00 N ATOM 654 CD2 HIS A 175 -7.332 7.236 5.910 1.00 0.00 C ATOM 655 CE1 HIS A 175 -6.406 9.182 5.685 1.00 0.00 C ATOM 656 NE2 HIS A 175 -7.208 8.474 6.489 1.00 0.00 N ATOM 0 H HIS A 175 -3.960 5.835 4.224 1.00 0.00 H new ATOM 0 HA HIS A 175 -6.298 4.674 5.414 1.00 0.00 H new ATOM 0 HB2 HIS A 175 -5.681 6.434 2.978 1.00 0.00 H new ATOM 0 HB3 HIS A 175 -7.322 5.874 3.232 1.00 0.00 H new ATOM 0 HD2 HIS A 175 -7.916 6.419 6.307 1.00 0.00 H new ATOM 0 HE1 HIS A 175 -6.112 10.205 5.869 1.00 0.00 H new ATOM 0 HE2 HIS A 175 -7.640 8.791 7.357 1.00 0.00 H new ATOM 664 N CYS A 176 -5.138 3.115 2.911 1.00 0.00 N ATOM 665 CA CYS A 176 -5.369 2.143 1.848 1.00 0.00 C ATOM 666 C CYS A 176 -4.498 0.902 2.046 1.00 0.00 C ATOM 667 O CYS A 176 -4.125 0.237 1.100 1.00 0.00 O ATOM 668 CB CYS A 176 -5.034 2.879 0.531 1.00 0.00 C ATOM 669 SG CYS A 176 -4.801 4.701 0.814 1.00 0.00 S ATOM 0 H CYS A 176 -4.160 3.272 3.154 1.00 0.00 H new ATOM 0 HA CYS A 176 -6.398 1.783 1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -4.127 2.458 0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -5.836 2.721 -0.190 1.00 0.00 H new ATOM 0 HG CYS A 176 -4.354 5.255 -0.273 1.00 0.00 H new ATOM 674 N SER A 177 -4.204 0.572 3.279 1.00 0.00 N ATOM 675 CA SER A 177 -3.384 -0.641 3.563 1.00 0.00 C ATOM 676 C SER A 177 -4.320 -1.805 3.893 1.00 0.00 C ATOM 677 O SER A 177 -4.344 -2.810 3.205 1.00 0.00 O ATOM 678 CB SER A 177 -2.466 -0.373 4.757 1.00 0.00 C ATOM 679 OG SER A 177 -1.415 0.497 4.357 1.00 0.00 O ATOM 0 H SER A 177 -4.499 1.095 4.104 1.00 0.00 H new ATOM 0 HA SER A 177 -2.777 -0.887 2.692 1.00 0.00 H new ATOM 0 HB2 SER A 177 -3.033 0.075 5.573 1.00 0.00 H new ATOM 0 HB3 SER A 177 -2.055 -1.310 5.132 1.00 0.00 H new ATOM 0 HG SER A 177 -0.826 0.671 5.121 1.00 0.00 H new ATOM 685 N THR A 178 -5.100 -1.671 4.938 1.00 0.00 N ATOM 686 CA THR A 178 -6.051 -2.759 5.315 1.00 0.00 C ATOM 687 C THR A 178 -7.472 -2.375 4.890 1.00 0.00 C ATOM 688 O THR A 178 -8.442 -2.875 5.429 1.00 0.00 O ATOM 689 CB THR A 178 -6.013 -2.963 6.833 1.00 0.00 C ATOM 690 OG1 THR A 178 -7.012 -3.902 7.205 1.00 0.00 O ATOM 691 CG2 THR A 178 -6.274 -1.629 7.536 1.00 0.00 C ATOM 0 H THR A 178 -5.118 -0.853 5.546 1.00 0.00 H new ATOM 0 HA THR A 178 -5.761 -3.682 4.812 1.00 0.00 H new ATOM 0 HB THR A 178 -5.033 -3.338 7.127 1.00 0.00 H new ATOM 0 HG1 THR A 178 -7.888 -3.587 6.898 1.00 0.00 H new ATOM 0 HG21 THR A 178 -6.247 -1.775 8.616 1.00 0.00 H new ATOM 0 HG22 THR A 178 -5.507 -0.910 7.248 1.00 0.00 H new ATOM 0 HG23 THR A 178 -7.254 -1.250 7.246 1.00 0.00 H new ATOM 699 N LYS A 179 -7.604 -1.491 3.931 1.00 0.00 N ATOM 700 CA LYS A 179 -8.961 -1.072 3.472 1.00 0.00 C ATOM 701 C LYS A 179 -9.174 -1.494 2.012 1.00 0.00 C ATOM 702 O LYS A 179 -10.293 -1.665 1.569 1.00 0.00 O ATOM 703 CB LYS A 179 -9.088 0.449 3.587 1.00 0.00 C ATOM 704 CG LYS A 179 -10.567 0.843 3.573 1.00 0.00 C ATOM 705 CD LYS A 179 -10.707 2.279 3.066 1.00 0.00 C ATOM 706 CE LYS A 179 -12.138 2.768 3.307 1.00 0.00 C ATOM 707 NZ LYS A 179 -12.531 3.710 2.222 1.00 0.00 N ATOM 0 H LYS A 179 -6.827 -1.042 3.446 1.00 0.00 H new ATOM 0 HA LYS A 179 -9.715 -1.552 4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 179 -8.618 0.795 4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 179 -8.565 0.931 2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 179 -11.129 0.163 2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 179 -10.987 0.757 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 179 -9.998 2.928 3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 179 -10.469 2.326 2.003 1.00 0.00 H new ATOM 0 HE2 LYS A 179 -12.823 1.921 3.333 1.00 0.00 H new ATOM 0 HE3 LYS A 179 -12.206 3.263 4.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 179 -13.503 4.042 2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 179 -11.883 4.524 2.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 179 -12.482 3.223 1.305 1.00 0.00 H new ATOM 721 N VAL A 180 -8.109 -1.658 1.262 1.00 0.00 N ATOM 722 CA VAL A 180 -8.247 -2.064 -0.169 1.00 0.00 C ATOM 723 C VAL A 180 -8.992 -3.419 -0.252 1.00 0.00 C ATOM 724 O VAL A 180 -8.745 -4.289 0.560 1.00 0.00 O ATOM 725 CB VAL A 180 -6.847 -2.190 -0.791 1.00 0.00 C ATOM 726 CG1 VAL A 180 -6.032 -3.243 -0.033 1.00 0.00 C ATOM 727 CG2 VAL A 180 -6.965 -2.597 -2.264 1.00 0.00 C ATOM 0 H VAL A 180 -7.149 -1.527 1.582 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.818 -1.314 -0.716 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.342 -1.226 -0.723 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -5.041 -3.327 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -5.936 -2.946 1.011 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -6.539 -4.206 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.969 -2.684 -2.698 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.478 -3.556 -2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.532 -1.840 -2.806 1.00 0.00 H new