USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 414 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 8 SER OG : rot 169:sc= 1.36 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -4.36 K(o=-3,f=-6.6!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -1.51! C(o=-2.1!,f=-1.5!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 22:sc= 0.618 USER MOD Single : A 35 ASN : amide:sc= -1.43 K(o=-1.4,f=-2.8!) USER MOD Single : A 39 THR OG1 : rot -62:sc= 1.14 USER MOD Single : A 53 TYR OH : rot -39:sc= -0.571 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 9:sc= 0.7 USER MOD Single : A 57 GLN :FLIP amide:sc= -1.29 F(o=-2.3,f=-1.3) USER MOD Single : A 60 THR OG1 : rot 59:sc= -8.78! USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.201 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 6 -10.495 -5.759 -0.959 1.00 0.00 N ATOM 68 CA ASP A 6 -9.158 -5.169 -0.958 1.00 0.00 C ATOM 69 C ASP A 6 -9.183 -3.757 -0.381 1.00 0.00 C ATOM 70 O ASP A 6 -10.100 -2.980 -0.651 1.00 0.00 O ATOM 71 CB ASP A 6 -8.589 -5.141 -2.377 1.00 0.00 C ATOM 72 CG ASP A 6 -9.501 -4.423 -3.352 1.00 0.00 C ATOM 73 OD1 ASP A 6 -10.435 -5.065 -3.875 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.281 -3.217 -3.592 1.00 0.00 O ATOM 0 HA ASP A 6 -8.518 -5.787 -0.328 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.616 -4.650 -2.366 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.427 -6.163 -2.721 1.00 0.00 H new ATOM 79 N GLU A 7 -8.168 -3.433 0.412 1.00 0.00 N ATOM 80 CA GLU A 7 -8.068 -2.107 1.030 1.00 0.00 C ATOM 81 C GLU A 7 -6.629 -1.604 0.993 1.00 0.00 C ATOM 82 O GLU A 7 -5.691 -2.382 1.168 1.00 0.00 O ATOM 83 CB GLU A 7 -8.567 -2.157 2.476 1.00 0.00 C ATOM 84 CG GLU A 7 -7.934 -3.266 3.300 1.00 0.00 C ATOM 85 CD GLU A 7 -8.632 -3.475 4.630 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.878 -3.393 4.665 1.00 0.00 O ATOM 87 OE2 GLU A 7 -7.933 -3.720 5.635 1.00 0.00 O ATOM 0 H GLU A 7 -7.402 -4.065 0.644 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.693 -1.417 0.463 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.364 -1.199 2.955 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.649 -2.290 2.474 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.958 -4.195 2.731 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.885 -3.028 3.478 1.00 0.00 H new ATOM 94 N SER A 8 -6.449 -0.304 0.751 1.00 0.00 N ATOM 95 CA SER A 8 -5.104 0.264 0.681 1.00 0.00 C ATOM 96 C SER A 8 -4.832 1.279 1.793 1.00 0.00 C ATOM 97 O SER A 8 -5.745 1.913 2.333 1.00 0.00 O ATOM 98 CB SER A 8 -4.871 0.915 -0.684 1.00 0.00 C ATOM 99 OG SER A 8 -3.786 1.826 -0.638 1.00 0.00 O ATOM 0 H SER A 8 -7.205 0.365 0.603 1.00 0.00 H new ATOM 0 HA SER A 8 -4.407 -0.563 0.820 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.671 0.144 -1.428 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.774 1.437 -1.000 1.00 0.00 H new ATOM 0 HG SER A 8 -3.541 2.090 -1.550 1.00 0.00 H new ATOM 105 N PHE A 9 -3.548 1.421 2.112 1.00 0.00 N ATOM 106 CA PHE A 9 -3.083 2.343 3.139 1.00 0.00 C ATOM 107 C PHE A 9 -1.813 3.039 2.662 1.00 0.00 C ATOM 108 O PHE A 9 -0.870 2.385 2.209 1.00 0.00 O ATOM 109 CB PHE A 9 -2.800 1.588 4.439 1.00 0.00 C ATOM 110 CG PHE A 9 -1.794 0.487 4.271 1.00 0.00 C ATOM 111 CD1 PHE A 9 -2.059 -0.580 3.431 1.00 0.00 C ATOM 112 CD2 PHE A 9 -0.582 0.524 4.940 1.00 0.00 C ATOM 113 CE1 PHE A 9 -1.138 -1.589 3.259 1.00 0.00 C ATOM 114 CE2 PHE A 9 0.346 -0.487 4.775 1.00 0.00 C ATOM 115 CZ PHE A 9 0.068 -1.545 3.932 1.00 0.00 C ATOM 0 H PHE A 9 -2.799 0.896 1.662 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.858 3.086 3.326 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.439 2.291 5.190 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.731 1.167 4.818 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.000 -0.622 2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.360 1.351 5.597 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.358 -2.414 2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.287 -0.450 5.304 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.791 -2.336 3.799 1.00 0.00 H new ATOM 125 N LEU A 10 -1.790 4.362 2.760 1.00 0.00 N ATOM 126 CA LEU A 10 -0.622 5.128 2.335 1.00 0.00 C ATOM 127 C LEU A 10 0.351 5.291 3.495 1.00 0.00 C ATOM 128 O LEU A 10 -0.008 5.809 4.551 1.00 0.00 O ATOM 129 CB LEU A 10 -1.043 6.497 1.795 1.00 0.00 C ATOM 130 CG LEU A 10 -0.468 6.847 0.422 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.422 7.752 -0.341 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.898 7.504 0.567 1.00 0.00 C ATOM 0 H LEU A 10 -2.558 4.924 3.126 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.123 4.583 1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.131 6.531 1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.738 7.263 2.508 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.345 5.925 -0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.996 7.991 -1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.376 7.243 -0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.579 8.672 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.292 7.746 -0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.802 8.418 1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.579 6.819 1.072 1.00 0.00 H new ATOM 144 N CYS A 11 1.582 4.835 3.294 1.00 0.00 N ATOM 145 CA CYS A 11 2.606 4.919 4.330 1.00 0.00 C ATOM 146 C CYS A 11 3.655 5.965 3.984 1.00 0.00 C ATOM 147 O CYS A 11 4.155 6.013 2.860 1.00 0.00 O ATOM 148 CB CYS A 11 3.269 3.557 4.534 1.00 0.00 C ATOM 149 SG CYS A 11 2.116 2.241 5.046 1.00 0.00 S ATOM 0 H CYS A 11 1.896 4.404 2.424 1.00 0.00 H new ATOM 0 HA CYS A 11 2.120 5.220 5.258 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.756 3.259 3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.051 3.654 5.287 1.00 0.00 H new ATOM 154 N TYR A 12 3.984 6.801 4.962 1.00 0.00 N ATOM 155 CA TYR A 12 4.978 7.850 4.769 1.00 0.00 C ATOM 156 C TYR A 12 6.265 7.510 5.509 1.00 0.00 C ATOM 157 O TYR A 12 6.234 7.053 6.655 1.00 0.00 O ATOM 158 CB TYR A 12 4.437 9.195 5.260 1.00 0.00 C ATOM 159 CG TYR A 12 2.980 9.425 4.927 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.975 8.777 5.635 1.00 0.00 C ATOM 161 CD2 TYR A 12 2.609 10.291 3.906 1.00 0.00 C ATOM 162 CE1 TYR A 12 0.643 8.985 5.334 1.00 0.00 C ATOM 163 CE2 TYR A 12 1.279 10.505 3.600 1.00 0.00 C ATOM 164 CZ TYR A 12 0.300 9.850 4.316 1.00 0.00 C ATOM 165 OH TYR A 12 -1.026 10.060 4.014 1.00 0.00 O ATOM 0 H TYR A 12 3.577 6.773 5.897 1.00 0.00 H new ATOM 0 HA TYR A 12 5.194 7.923 3.703 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.567 9.256 6.341 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.031 9.997 4.822 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.240 8.100 6.434 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.373 10.805 3.342 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.126 8.473 5.893 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.008 11.182 2.804 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.096 10.698 3.273 1.00 0.00 H new ATOM 175 N GLN A 13 7.394 7.742 4.847 1.00 0.00 N ATOM 176 CA GLN A 13 8.697 7.471 5.434 1.00 0.00 C ATOM 177 C GLN A 13 9.430 8.765 5.697 1.00 0.00 C ATOM 178 O GLN A 13 9.179 9.773 5.035 1.00 0.00 O ATOM 179 CB GLN A 13 9.553 6.630 4.489 1.00 0.00 C ATOM 180 CG GLN A 13 9.495 5.143 4.764 1.00 0.00 C ATOM 181 CD GLN A 13 9.278 4.323 3.506 1.00 0.00 C ATOM 182 OE1 GLN A 13 10.351 3.733 2.991 1.00 0.00 O flip ATOM 183 NE2 GLN A 13 8.159 4.221 3.004 1.00 0.00 N flip ATOM 0 H GLN A 13 7.430 8.119 3.900 1.00 0.00 H new ATOM 0 HA GLN A 13 8.532 6.930 6.366 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.230 6.812 3.464 1.00 0.00 H new ATOM 0 HB3 GLN A 13 10.589 6.962 4.561 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.423 4.829 5.242 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.689 4.939 5.469 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.362 4.692 3.434 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.028 3.666 2.158 1.00 0.00 H new ATOM 192 N PRO A 14 10.395 8.747 6.623 1.00 0.00 N ATOM 193 CA PRO A 14 11.199 9.924 6.915 1.00 0.00 C ATOM 194 C PRO A 14 11.882 10.443 5.653 1.00 0.00 C ATOM 195 O PRO A 14 12.476 11.521 5.659 1.00 0.00 O ATOM 196 CB PRO A 14 12.238 9.426 7.929 1.00 0.00 C ATOM 197 CG PRO A 14 12.212 7.939 7.821 1.00 0.00 C ATOM 198 CD PRO A 14 10.814 7.579 7.412 1.00 0.00 C ATOM 0 HA PRO A 14 10.602 10.752 7.298 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.229 9.820 7.702 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.989 9.751 8.939 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.936 7.588 7.086 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.472 7.474 8.772 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.788 6.662 6.823 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.168 7.421 8.275 1.00 0.00 H new ATOM 206 N ASP A 15 11.797 9.667 4.562 1.00 0.00 N ATOM 207 CA ASP A 15 12.419 10.074 3.303 1.00 0.00 C ATOM 208 C ASP A 15 11.877 9.261 2.130 1.00 0.00 C ATOM 209 O ASP A 15 12.586 9.037 1.149 1.00 0.00 O ATOM 210 CB ASP A 15 13.938 9.905 3.394 1.00 0.00 C ATOM 211 CG ASP A 15 14.671 11.231 3.353 1.00 0.00 C ATOM 212 OD1 ASP A 15 14.603 11.916 2.311 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.314 11.586 4.364 1.00 0.00 O ATOM 0 H ASP A 15 11.312 8.770 4.529 1.00 0.00 H new ATOM 0 HA ASP A 15 12.178 11.123 3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.188 9.383 4.318 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.281 9.278 2.571 1.00 0.00 H new ATOM 218 N GLN A 16 10.624 8.814 2.225 1.00 0.00 N ATOM 219 CA GLN A 16 10.035 8.021 1.139 1.00 0.00 C ATOM 220 C GLN A 16 8.515 7.935 1.247 1.00 0.00 C ATOM 221 O GLN A 16 7.938 8.190 2.303 1.00 0.00 O ATOM 222 CB GLN A 16 10.631 6.611 1.142 1.00 0.00 C ATOM 223 CG GLN A 16 11.881 6.479 0.288 1.00 0.00 C ATOM 224 CD GLN A 16 12.022 5.101 -0.329 1.00 0.00 C ATOM 225 OE1 GLN A 16 12.271 4.118 0.368 1.00 0.00 O ATOM 226 NE2 GLN A 16 11.864 5.024 -1.646 1.00 0.00 N ATOM 0 H GLN A 16 10.008 8.980 3.021 1.00 0.00 H new ATOM 0 HA GLN A 16 10.272 8.525 0.202 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.870 6.328 2.167 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.880 5.907 0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.856 7.227 -0.504 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.758 6.691 0.899 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.658 5.865 -2.185 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.948 4.124 -2.118 1.00 0.00 H new ATOM 235 N VAL A 17 7.878 7.561 0.138 1.00 0.00 N ATOM 236 CA VAL A 17 6.425 7.420 0.086 1.00 0.00 C ATOM 237 C VAL A 17 6.056 6.053 -0.484 1.00 0.00 C ATOM 238 O VAL A 17 6.705 5.567 -1.410 1.00 0.00 O ATOM 239 CB VAL A 17 5.761 8.524 -0.774 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.619 9.175 -0.008 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.775 9.578 -1.216 1.00 0.00 C ATOM 0 H VAL A 17 8.350 7.349 -0.741 1.00 0.00 H new ATOM 0 HA VAL A 17 6.055 7.519 1.106 1.00 0.00 H new ATOM 0 HB VAL A 17 5.362 8.051 -1.672 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.162 9.949 -0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.872 8.421 0.242 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.004 9.622 0.909 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.273 10.336 -1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.219 10.047 -0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.557 9.104 -1.809 1.00 0.00 H new ATOM 251 N CYS A 18 5.027 5.424 0.077 1.00 0.00 N ATOM 252 CA CYS A 18 4.613 4.099 -0.388 1.00 0.00 C ATOM 253 C CYS A 18 3.122 3.856 -0.176 1.00 0.00 C ATOM 254 O CYS A 18 2.579 4.168 0.884 1.00 0.00 O ATOM 255 CB CYS A 18 5.399 3.022 0.359 1.00 0.00 C ATOM 256 SG CYS A 18 7.148 2.900 -0.127 1.00 0.00 S ATOM 0 H CYS A 18 4.470 5.802 0.843 1.00 0.00 H new ATOM 0 HA CYS A 18 4.817 4.053 -1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.344 3.225 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.919 2.057 0.193 1.00 0.00 H new ATOM 261 N CYS A 19 2.471 3.259 -1.174 1.00 0.00 N ATOM 262 CA CYS A 19 1.049 2.936 -1.062 1.00 0.00 C ATOM 263 C CYS A 19 0.841 1.472 -1.368 1.00 0.00 C ATOM 264 O CYS A 19 1.349 0.959 -2.372 1.00 0.00 O ATOM 265 CB CYS A 19 0.198 3.780 -2.003 1.00 0.00 C ATOM 266 SG CYS A 19 -1.599 3.542 -1.818 1.00 0.00 S ATOM 0 H CYS A 19 2.900 2.992 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 19 0.735 3.158 -0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.431 4.832 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.478 3.549 -3.031 1.00 0.00 H new ATOM 271 N PHE A 20 0.106 0.795 -0.499 1.00 0.00 N ATOM 272 CA PHE A 20 -0.137 -0.632 -0.702 1.00 0.00 C ATOM 273 C PHE A 20 -1.604 -1.033 -0.598 1.00 0.00 C ATOM 274 O PHE A 20 -2.351 -0.532 0.239 1.00 0.00 O ATOM 275 CB PHE A 20 0.683 -1.512 0.253 1.00 0.00 C ATOM 276 CG PHE A 20 1.943 -0.879 0.776 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.902 0.269 1.550 1.00 0.00 C ATOM 278 CD2 PHE A 20 3.175 -1.448 0.495 1.00 0.00 C ATOM 279 CE1 PHE A 20 3.067 0.836 2.031 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.342 -0.884 0.973 1.00 0.00 C ATOM 281 CZ PHE A 20 4.287 0.259 1.742 1.00 0.00 C ATOM 0 H PHE A 20 -0.325 1.194 0.335 1.00 0.00 H new ATOM 0 HA PHE A 20 0.188 -0.806 -1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.054 -1.787 1.100 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.945 -2.436 -0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.951 0.725 1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.223 -2.344 -0.106 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.023 1.731 2.633 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.295 -1.337 0.745 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.197 0.702 2.118 1.00 0.00 H new ATOM 291 N ILE A 21 -1.972 -1.994 -1.446 1.00 0.00 N ATOM 292 CA ILE A 21 -3.315 -2.564 -1.477 1.00 0.00 C ATOM 293 C ILE A 21 -3.212 -4.027 -1.083 1.00 0.00 C ATOM 294 O ILE A 21 -2.435 -4.774 -1.682 1.00 0.00 O ATOM 295 CB ILE A 21 -3.953 -2.466 -2.878 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.867 -1.035 -3.409 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.399 -2.934 -2.835 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.550 -0.955 -4.886 1.00 0.00 C ATOM 0 H ILE A 21 -1.340 -2.400 -2.135 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.947 -2.004 -0.787 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.399 -3.116 -3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.814 -0.529 -3.221 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.101 -0.495 -2.852 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.836 -2.859 -3.831 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.436 -3.970 -2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.963 -2.309 -2.143 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.505 0.090 -5.192 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.589 -1.431 -5.078 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.328 -1.466 -5.453 1.00 0.00 H new ATOM 310 N CYS A 22 -3.937 -4.438 -0.048 1.00 0.00 N ATOM 311 CA CYS A 22 -3.833 -5.822 0.406 1.00 0.00 C ATOM 312 C CYS A 22 -5.192 -6.544 0.480 1.00 0.00 C ATOM 313 O CYS A 22 -6.221 -6.000 0.065 1.00 0.00 O ATOM 314 CB CYS A 22 -3.136 -5.858 1.773 1.00 0.00 C ATOM 315 SG CYS A 22 -1.715 -4.723 1.909 1.00 0.00 S ATOM 0 H CYS A 22 -4.585 -3.853 0.480 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.243 -6.360 -0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.862 -5.609 2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.796 -6.875 1.970 1.00 0.00 H new ATOM 320 N ARG A 23 -5.173 -7.787 1.009 1.00 0.00 N ATOM 321 CA ARG A 23 -6.360 -8.616 1.137 1.00 0.00 C ATOM 322 C ARG A 23 -6.251 -9.466 2.422 1.00 0.00 C ATOM 323 O ARG A 23 -6.148 -10.693 2.345 1.00 0.00 O ATOM 324 CB ARG A 23 -6.464 -9.542 -0.080 1.00 0.00 C ATOM 325 CG ARG A 23 -7.887 -9.730 -0.583 1.00 0.00 C ATOM 326 CD ARG A 23 -8.750 -10.463 0.433 1.00 0.00 C ATOM 327 NE ARG A 23 -9.054 -11.829 0.008 1.00 0.00 N ATOM 328 CZ ARG A 23 -8.301 -12.888 0.302 1.00 0.00 C ATOM 329 NH1 ARG A 23 -7.195 -12.751 1.025 1.00 0.00 N ATOM 330 NH2 ARG A 23 -8.656 -14.091 -0.129 1.00 0.00 N ATOM 0 H ARG A 23 -4.324 -8.232 1.356 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.246 -7.984 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.853 -9.138 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.047 -10.516 0.178 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.328 -8.757 -0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.872 -10.289 -1.518 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.237 -10.488 1.394 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.680 -9.914 0.582 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.895 -11.980 -0.548 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.916 -11.829 1.360 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.625 -13.568 1.245 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.504 -14.204 -0.684 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.081 -14.903 0.095 1.00 0.00 H new ATOM 344 N GLY A 24 -6.220 -8.826 3.606 1.00 0.00 N ATOM 345 CA GLY A 24 -6.097 -9.575 4.842 1.00 0.00 C ATOM 346 C GLY A 24 -5.554 -8.721 5.970 1.00 0.00 C ATOM 347 O GLY A 24 -5.856 -8.957 7.140 1.00 0.00 O ATOM 0 H GLY A 24 -6.278 -7.814 3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.072 -9.972 5.124 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.439 -10.429 4.685 1.00 0.00 H new ATOM 351 N ALA A 25 -4.749 -7.722 5.616 1.00 0.00 N ATOM 352 CA ALA A 25 -4.158 -6.821 6.608 1.00 0.00 C ATOM 353 C ALA A 25 -3.359 -5.718 5.907 1.00 0.00 C ATOM 354 O ALA A 25 -3.620 -5.417 4.743 1.00 0.00 O ATOM 355 CB ALA A 25 -3.283 -7.614 7.566 1.00 0.00 C ATOM 0 H ALA A 25 -4.490 -7.514 4.652 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.951 -6.345 7.185 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.845 -6.940 8.302 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.888 -8.364 8.075 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.487 -8.108 7.008 1.00 0.00 H new ATOM 361 N ALA A 26 -2.397 -5.102 6.602 1.00 0.00 N ATOM 362 CA ALA A 26 -1.606 -4.026 5.985 1.00 0.00 C ATOM 363 C ALA A 26 -0.564 -3.446 6.944 1.00 0.00 C ATOM 364 O ALA A 26 0.627 -3.442 6.640 1.00 0.00 O ATOM 365 CB ALA A 26 -2.532 -2.918 5.506 1.00 0.00 C ATOM 0 H ALA A 26 -2.149 -5.320 7.567 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.069 -4.460 5.141 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.942 -2.123 5.050 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.230 -3.319 4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.088 -2.517 6.353 1.00 0.00 H new ATOM 371 N PRO A 27 -1.011 -2.917 8.100 1.00 0.00 N ATOM 372 CA PRO A 27 -0.149 -2.293 9.107 1.00 0.00 C ATOM 373 C PRO A 27 1.237 -2.932 9.260 1.00 0.00 C ATOM 374 O PRO A 27 1.486 -3.675 10.209 1.00 0.00 O ATOM 375 CB PRO A 27 -0.955 -2.446 10.409 1.00 0.00 C ATOM 376 CG PRO A 27 -2.310 -2.959 10.016 1.00 0.00 C ATOM 377 CD PRO A 27 -2.412 -2.842 8.521 1.00 0.00 C ATOM 0 HA PRO A 27 0.079 -1.265 8.825 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.461 -3.138 11.091 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.038 -1.491 10.928 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.435 -3.995 10.330 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.096 -2.381 10.502 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.008 -3.647 8.091 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.877 -1.904 8.218 1.00 0.00 H new ATOM 385 N LEU A 28 2.144 -2.606 8.341 1.00 0.00 N ATOM 386 CA LEU A 28 3.516 -3.111 8.388 1.00 0.00 C ATOM 387 C LEU A 28 4.472 -2.003 8.846 1.00 0.00 C ATOM 388 O LEU A 28 5.283 -1.512 8.059 1.00 0.00 O ATOM 389 CB LEU A 28 3.951 -3.617 7.009 1.00 0.00 C ATOM 390 CG LEU A 28 5.020 -4.711 7.028 1.00 0.00 C ATOM 391 CD1 LEU A 28 4.392 -6.069 7.301 1.00 0.00 C ATOM 392 CD2 LEU A 28 5.785 -4.729 5.714 1.00 0.00 C ATOM 0 H LEU A 28 1.952 -1.991 7.550 1.00 0.00 H new ATOM 0 HA LEU A 28 3.550 -3.937 9.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.074 -3.997 6.485 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.327 -2.773 6.431 1.00 0.00 H new ATOM 0 HG LEU A 28 5.722 -4.492 7.832 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.169 -6.834 7.311 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.890 -6.050 8.268 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.667 -6.298 6.520 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.542 -5.513 5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.094 -4.923 4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.268 -3.764 5.561 1.00 0.00 H new ATOM 404 N PRO A 29 4.389 -1.587 10.124 1.00 0.00 N ATOM 405 CA PRO A 29 5.251 -0.528 10.667 1.00 0.00 C ATOM 406 C PRO A 29 6.719 -0.934 10.700 1.00 0.00 C ATOM 407 O PRO A 29 7.080 -1.942 11.307 1.00 0.00 O ATOM 408 CB PRO A 29 4.722 -0.323 12.089 1.00 0.00 C ATOM 409 CG PRO A 29 4.032 -1.598 12.428 1.00 0.00 C ATOM 410 CD PRO A 29 3.455 -2.106 11.138 1.00 0.00 C ATOM 0 HA PRO A 29 5.218 0.373 10.054 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.534 -0.115 12.786 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.036 0.523 12.137 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.729 -2.319 12.855 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.249 -1.434 13.169 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.406 -3.195 11.120 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.442 -1.738 10.978 1.00 0.00 H new ATOM 418 N SER A 30 7.563 -0.146 10.041 1.00 0.00 N ATOM 419 CA SER A 30 8.996 -0.434 9.997 1.00 0.00 C ATOM 420 C SER A 30 9.810 0.838 9.701 1.00 0.00 C ATOM 421 O SER A 30 10.760 1.139 10.423 1.00 0.00 O ATOM 422 CB SER A 30 9.282 -1.486 8.925 1.00 0.00 C ATOM 423 OG SER A 30 9.087 -2.796 9.430 1.00 0.00 O ATOM 0 H SER A 30 7.283 0.693 9.532 1.00 0.00 H new ATOM 0 HA SER A 30 9.295 -0.814 10.974 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.629 -1.323 8.068 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.307 -1.379 8.570 1.00 0.00 H new ATOM 0 HG SER A 30 8.490 -2.762 10.206 1.00 0.00 H new ATOM 429 N GLU A 31 9.458 1.585 8.630 1.00 0.00 N ATOM 430 CA GLU A 31 10.203 2.794 8.285 1.00 0.00 C ATOM 431 C GLU A 31 9.299 4.028 8.251 1.00 0.00 C ATOM 432 O GLU A 31 9.560 4.971 7.505 1.00 0.00 O ATOM 433 CB GLU A 31 10.882 2.617 6.926 1.00 0.00 C ATOM 434 CG GLU A 31 9.997 1.944 5.888 1.00 0.00 C ATOM 435 CD GLU A 31 10.362 0.489 5.666 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.722 -0.190 6.650 1.00 0.00 O ATOM 437 OE2 GLU A 31 10.288 0.029 4.507 1.00 0.00 O ATOM 0 H GLU A 31 8.679 1.370 8.008 1.00 0.00 H new ATOM 0 HA GLU A 31 10.955 2.950 9.058 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.188 3.594 6.552 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.789 2.027 7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.956 2.009 6.206 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.076 2.483 4.944 1.00 0.00 H new ATOM 444 N GLY A 32 8.243 4.025 9.062 1.00 0.00 N ATOM 445 CA GLY A 32 7.337 5.167 9.093 1.00 0.00 C ATOM 446 C GLY A 32 5.950 4.798 9.580 1.00 0.00 C ATOM 447 O GLY A 32 5.785 3.834 10.328 1.00 0.00 O ATOM 0 H GLY A 32 7.998 3.262 9.693 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.753 5.938 9.742 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.265 5.596 8.094 1.00 0.00 H new ATOM 451 N GLU A 33 4.947 5.563 9.154 1.00 0.00 N ATOM 452 CA GLU A 33 3.565 5.297 9.559 1.00 0.00 C ATOM 453 C GLU A 33 2.654 5.226 8.328 1.00 0.00 C ATOM 454 O GLU A 33 3.149 5.167 7.203 1.00 0.00 O ATOM 455 CB GLU A 33 3.073 6.380 10.521 1.00 0.00 C ATOM 456 CG GLU A 33 3.021 7.767 9.901 1.00 0.00 C ATOM 457 CD GLU A 33 4.193 8.635 10.318 1.00 0.00 C ATOM 458 OE1 GLU A 33 4.550 8.615 11.514 1.00 0.00 O ATOM 459 OE2 GLU A 33 4.753 9.333 9.447 1.00 0.00 O ATOM 0 H GLU A 33 5.061 6.365 8.534 1.00 0.00 H new ATOM 0 HA GLU A 33 3.533 4.336 10.073 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.078 6.113 10.877 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.728 6.405 11.392 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.009 7.676 8.815 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.090 8.256 10.190 1.00 0.00 H new ATOM 466 N CYS A 34 1.323 5.228 8.524 1.00 0.00 N ATOM 467 CA CYS A 34 0.397 5.158 7.387 1.00 0.00 C ATOM 468 C CYS A 34 -0.969 5.744 7.730 1.00 0.00 C ATOM 469 O CYS A 34 -1.257 6.061 8.884 1.00 0.00 O ATOM 470 CB CYS A 34 0.216 3.708 6.912 1.00 0.00 C ATOM 471 SG CYS A 34 1.716 2.672 6.990 1.00 0.00 S ATOM 0 H CYS A 34 0.875 5.276 9.439 1.00 0.00 H new ATOM 0 HA CYS A 34 0.840 5.751 6.587 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.562 3.239 7.515 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.144 3.722 5.883 1.00 0.00 H new ATOM 476 N ASN A 35 -1.804 5.876 6.702 1.00 0.00 N ATOM 477 CA ASN A 35 -3.154 6.416 6.857 1.00 0.00 C ATOM 478 C ASN A 35 -4.126 5.685 5.927 1.00 0.00 C ATOM 479 O ASN A 35 -3.706 4.904 5.074 1.00 0.00 O ATOM 480 CB ASN A 35 -3.160 7.916 6.552 1.00 0.00 C ATOM 481 CG ASN A 35 -3.321 8.759 7.802 1.00 0.00 C ATOM 482 OD1 ASN A 35 -4.331 9.440 7.980 1.00 0.00 O ATOM 483 ND2 ASN A 35 -2.322 8.717 8.676 1.00 0.00 N ATOM 0 H ASN A 35 -1.567 5.614 5.745 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.475 6.266 7.888 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.230 8.186 6.052 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.971 8.140 5.859 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.373 9.263 9.536 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.503 8.138 8.487 1.00 0.00 H new ATOM 490 N PRO A 36 -5.442 5.925 6.080 1.00 0.00 N ATOM 491 CA PRO A 36 -6.463 5.276 5.247 1.00 0.00 C ATOM 492 C PRO A 36 -6.439 5.762 3.799 1.00 0.00 C ATOM 493 O PRO A 36 -6.299 6.957 3.537 1.00 0.00 O ATOM 494 CB PRO A 36 -7.778 5.673 5.922 1.00 0.00 C ATOM 495 CG PRO A 36 -7.470 6.945 6.633 1.00 0.00 C ATOM 496 CD PRO A 36 -6.037 6.837 7.075 1.00 0.00 C ATOM 0 HA PRO A 36 -6.306 4.199 5.183 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.573 5.812 5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.115 4.903 6.616 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.612 7.803 5.976 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.132 7.085 7.487 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -5.542 7.808 7.077 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.957 6.437 8.086 1.00 0.00 H new ATOM 504 N HIS A 37 -6.577 4.825 2.862 1.00 0.00 N ATOM 505 CA HIS A 37 -6.571 5.156 1.434 1.00 0.00 C ATOM 506 C HIS A 37 -7.148 3.989 0.629 1.00 0.00 C ATOM 507 O HIS A 37 -6.433 3.052 0.281 1.00 0.00 O ATOM 508 CB HIS A 37 -5.142 5.479 0.980 1.00 0.00 C ATOM 509 CG HIS A 37 -4.979 5.609 -0.503 1.00 0.00 C ATOM 510 ND1 HIS A 37 -5.163 4.559 -1.378 1.00 0.00 N ATOM 511 CD2 HIS A 37 -4.634 6.674 -1.265 1.00 0.00 C ATOM 512 CE1 HIS A 37 -4.936 4.972 -2.611 1.00 0.00 C ATOM 513 NE2 HIS A 37 -4.614 6.250 -2.570 1.00 0.00 N ATOM 0 H HIS A 37 -6.694 3.832 3.063 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.193 6.034 1.262 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.826 6.410 1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.474 4.696 1.340 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.432 3.611 -1.114 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.415 7.671 -0.912 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.003 4.366 -3.502 1.00 0.00 H new ATOM 522 N PRO A 38 -8.464 4.026 0.346 1.00 0.00 N ATOM 523 CA PRO A 38 -9.161 2.968 -0.393 1.00 0.00 C ATOM 524 C PRO A 38 -8.340 2.350 -1.530 1.00 0.00 C ATOM 525 O PRO A 38 -7.832 1.236 -1.392 1.00 0.00 O ATOM 526 CB PRO A 38 -10.392 3.696 -0.928 1.00 0.00 C ATOM 527 CG PRO A 38 -10.709 4.703 0.123 1.00 0.00 C ATOM 528 CD PRO A 38 -9.394 5.102 0.749 1.00 0.00 C ATOM 0 HA PRO A 38 -9.382 2.110 0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.187 4.172 -1.887 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.224 3.009 -1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.211 5.569 -0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.383 4.284 0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.059 6.075 0.388 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.474 5.175 1.834 1.00 0.00 H new ATOM 536 N THR A 39 -8.235 3.056 -2.657 1.00 0.00 N ATOM 537 CA THR A 39 -7.494 2.540 -3.818 1.00 0.00 C ATOM 538 C THR A 39 -7.465 3.571 -4.956 1.00 0.00 C ATOM 539 O THR A 39 -7.660 3.219 -6.120 1.00 0.00 O ATOM 540 CB THR A 39 -8.161 1.256 -4.318 1.00 0.00 C ATOM 541 OG1 THR A 39 -7.507 0.769 -5.477 1.00 0.00 O ATOM 542 CG2 THR A 39 -9.625 1.434 -4.658 1.00 0.00 C ATOM 0 H THR A 39 -8.648 3.978 -2.794 1.00 0.00 H new ATOM 0 HA THR A 39 -6.469 2.336 -3.508 1.00 0.00 H new ATOM 0 HB THR A 39 -8.080 0.549 -3.492 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.574 1.434 -6.194 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.036 0.486 -5.006 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.167 1.761 -3.771 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.728 2.183 -5.443 1.00 0.00 H new ATOM 550 N ALA A 40 -7.229 4.845 -4.623 1.00 0.00 N ATOM 551 CA ALA A 40 -7.187 5.912 -5.639 1.00 0.00 C ATOM 552 C ALA A 40 -6.276 5.541 -6.808 1.00 0.00 C ATOM 553 O ALA A 40 -5.581 4.526 -6.771 1.00 0.00 O ATOM 554 CB ALA A 40 -6.726 7.216 -5.007 1.00 0.00 C ATOM 0 H ALA A 40 -7.065 5.164 -3.668 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.196 6.038 -6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.698 7.998 -5.766 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.419 7.502 -4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.729 7.084 -4.586 1.00 0.00 H new ATOM 560 N PRO A 41 -6.284 6.363 -7.873 1.00 0.00 N ATOM 561 CA PRO A 41 -5.472 6.125 -9.073 1.00 0.00 C ATOM 562 C PRO A 41 -3.977 6.022 -8.781 1.00 0.00 C ATOM 563 O PRO A 41 -3.224 5.521 -9.607 1.00 0.00 O ATOM 564 CB PRO A 41 -5.757 7.347 -9.953 1.00 0.00 C ATOM 565 CG PRO A 41 -7.067 7.866 -9.473 1.00 0.00 C ATOM 566 CD PRO A 41 -7.101 7.585 -7.999 1.00 0.00 C ATOM 0 HA PRO A 41 -5.729 5.173 -9.537 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.973 8.098 -9.852 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.803 7.073 -11.007 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -7.161 8.934 -9.670 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.894 7.374 -9.984 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -6.684 8.410 -7.422 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -8.119 7.428 -7.642 1.00 0.00 H new ATOM 574 N TRP A 42 -3.553 6.492 -7.610 1.00 0.00 N ATOM 575 CA TRP A 42 -2.133 6.439 -7.227 1.00 0.00 C ATOM 576 C TRP A 42 -1.719 4.992 -6.913 1.00 0.00 C ATOM 577 O TRP A 42 -0.913 4.397 -7.647 1.00 0.00 O ATOM 578 CB TRP A 42 -1.892 7.325 -6.002 1.00 0.00 C ATOM 579 CG TRP A 42 -0.447 7.653 -5.760 1.00 0.00 C ATOM 580 CD1 TRP A 42 0.161 8.859 -5.960 1.00 0.00 C ATOM 581 CD2 TRP A 42 0.568 6.770 -5.262 1.00 0.00 C ATOM 582 NE1 TRP A 42 1.489 8.781 -5.617 1.00 0.00 N ATOM 583 CE2 TRP A 42 1.763 7.510 -5.187 1.00 0.00 C ATOM 584 CE3 TRP A 42 0.586 5.428 -4.873 1.00 0.00 C ATOM 585 CZ2 TRP A 42 2.957 6.951 -4.737 1.00 0.00 C ATOM 586 CZ3 TRP A 42 1.773 4.878 -4.428 1.00 0.00 C ATOM 587 CH2 TRP A 42 2.942 5.636 -4.363 1.00 0.00 C ATOM 0 H TRP A 42 -4.164 6.913 -6.910 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.531 6.804 -8.059 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.449 8.254 -6.123 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.293 6.825 -5.120 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.330 9.745 -6.333 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.162 9.546 -5.673 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.313 4.831 -4.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.863 7.536 -4.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.796 3.842 -4.125 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.853 5.175 -4.010 1.00 0.00 H new ATOM 598 N CYS A 43 -2.283 4.397 -5.836 1.00 0.00 N ATOM 599 CA CYS A 43 -1.949 3.010 -5.503 1.00 0.00 C ATOM 600 C CYS A 43 -2.125 2.153 -6.761 1.00 0.00 C ATOM 601 O CYS A 43 -1.196 1.466 -7.180 1.00 0.00 O ATOM 602 CB CYS A 43 -2.865 2.499 -4.389 1.00 0.00 C ATOM 603 SG CYS A 43 -1.980 1.881 -2.920 1.00 0.00 S ATOM 0 H CYS A 43 -2.949 4.845 -5.207 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.919 2.951 -5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.533 3.305 -4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.490 1.699 -4.786 1.00 0.00 H new ATOM 608 N ARG A 44 -3.317 2.225 -7.390 1.00 0.00 N ATOM 609 CA ARG A 44 -3.559 1.468 -8.620 1.00 0.00 C ATOM 610 C ARG A 44 -2.573 1.903 -9.725 1.00 0.00 C ATOM 611 O ARG A 44 -2.144 1.069 -10.522 1.00 0.00 O ATOM 612 CB ARG A 44 -4.997 1.693 -9.095 1.00 0.00 C ATOM 613 CG ARG A 44 -5.945 0.568 -8.713 1.00 0.00 C ATOM 614 CD ARG A 44 -7.175 0.545 -9.606 1.00 0.00 C ATOM 615 NE ARG A 44 -7.433 -0.787 -10.149 1.00 0.00 N ATOM 616 CZ ARG A 44 -6.780 -1.302 -11.188 1.00 0.00 C ATOM 617 NH1 ARG A 44 -5.831 -0.603 -11.798 1.00 0.00 N ATOM 618 NH2 ARG A 44 -7.076 -2.521 -11.619 1.00 0.00 N ATOM 0 H ARG A 44 -4.105 2.788 -7.070 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.408 0.409 -8.411 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.368 2.628 -8.675 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.999 1.807 -10.179 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.425 -0.387 -8.785 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.251 0.687 -7.674 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.043 0.879 -9.037 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.041 1.251 -10.426 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.155 -1.355 -9.706 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.598 0.335 -11.471 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.334 -1.004 -12.594 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.804 -3.064 -11.154 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.576 -2.916 -12.415 1.00 0.00 H new ATOM 632 N GLU A 45 -2.201 3.210 -9.784 1.00 0.00 N ATOM 633 CA GLU A 45 -1.258 3.677 -10.822 1.00 0.00 C ATOM 634 C GLU A 45 -0.013 2.777 -10.888 1.00 0.00 C ATOM 635 O GLU A 45 0.461 2.477 -11.985 1.00 0.00 O ATOM 636 CB GLU A 45 -0.815 5.119 -10.546 1.00 0.00 C ATOM 637 CG GLU A 45 -1.378 6.128 -11.535 1.00 0.00 C ATOM 638 CD GLU A 45 -1.113 7.562 -11.120 1.00 0.00 C ATOM 639 OE1 GLU A 45 -1.543 7.949 -10.013 1.00 0.00 O ATOM 640 OE2 GLU A 45 -0.475 8.297 -11.902 1.00 0.00 O ATOM 0 H GLU A 45 -2.530 3.934 -9.145 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.782 3.633 -11.777 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.124 5.399 -9.539 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.274 5.167 -10.571 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.940 5.951 -12.517 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.453 5.975 -11.633 1.00 0.00 H new ATOM 647 N GLY A 46 0.532 2.336 -9.730 1.00 0.00 N ATOM 648 CA GLY A 46 1.730 1.469 -9.802 1.00 0.00 C ATOM 649 C GLY A 46 1.578 0.163 -9.043 1.00 0.00 C ATOM 650 O GLY A 46 2.528 -0.612 -8.947 1.00 0.00 O ATOM 0 H GLY A 46 0.189 2.548 -8.793 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.948 1.250 -10.847 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.587 2.013 -9.405 1.00 0.00 H new ATOM 654 N ALA A 47 0.386 -0.094 -8.519 1.00 0.00 N ATOM 655 CA ALA A 47 0.123 -1.334 -7.775 1.00 0.00 C ATOM 656 C ALA A 47 0.110 -2.554 -8.697 1.00 0.00 C ATOM 657 O ALA A 47 -0.857 -3.316 -8.718 1.00 0.00 O ATOM 658 CB ALA A 47 -1.197 -1.230 -7.028 1.00 0.00 C ATOM 0 H ALA A 47 -0.416 0.533 -8.591 1.00 0.00 H new ATOM 0 HA ALA A 47 0.933 -1.467 -7.058 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.380 -2.155 -6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.154 -0.397 -6.327 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.006 -1.064 -7.740 1.00 0.00 H new ATOM 664 N VAL A 48 1.187 -2.736 -9.454 1.00 0.00 N ATOM 665 CA VAL A 48 1.293 -3.870 -10.373 1.00 0.00 C ATOM 666 C VAL A 48 2.264 -4.936 -9.843 1.00 0.00 C ATOM 667 O VAL A 48 2.993 -5.553 -10.620 1.00 0.00 O ATOM 668 CB VAL A 48 1.773 -3.414 -11.765 1.00 0.00 C ATOM 669 CG1 VAL A 48 1.644 -4.546 -12.772 1.00 0.00 C ATOM 670 CG2 VAL A 48 0.996 -2.190 -12.225 1.00 0.00 C ATOM 0 H VAL A 48 1.998 -2.117 -9.452 1.00 0.00 H new ATOM 0 HA VAL A 48 0.295 -4.302 -10.453 1.00 0.00 H new ATOM 0 HB VAL A 48 2.826 -3.141 -11.693 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.988 -4.205 -13.749 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.251 -5.392 -12.449 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.601 -4.854 -12.842 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.349 -1.883 -13.209 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.065 -2.432 -12.280 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.146 -1.376 -11.516 1.00 0.00 H new ATOM 680 N GLU A 49 2.281 -5.151 -8.523 1.00 0.00 N ATOM 681 CA GLU A 49 3.178 -6.144 -7.929 1.00 0.00 C ATOM 682 C GLU A 49 2.549 -6.779 -6.691 1.00 0.00 C ATOM 683 O GLU A 49 1.737 -6.157 -6.008 1.00 0.00 O ATOM 684 CB GLU A 49 4.513 -5.489 -7.558 1.00 0.00 C ATOM 685 CG GLU A 49 5.458 -6.407 -6.798 1.00 0.00 C ATOM 686 CD GLU A 49 6.917 -6.087 -7.057 1.00 0.00 C ATOM 687 OE1 GLU A 49 7.255 -5.750 -8.212 1.00 0.00 O ATOM 688 OE2 GLU A 49 7.722 -6.174 -6.106 1.00 0.00 O ATOM 0 H GLU A 49 1.691 -4.657 -7.854 1.00 0.00 H new ATOM 0 HA GLU A 49 3.353 -6.929 -8.665 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.006 -5.150 -8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.317 -4.604 -6.953 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.256 -6.326 -5.730 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.261 -7.441 -7.082 1.00 0.00 H new ATOM 695 N TRP A 50 2.937 -8.020 -6.404 1.00 0.00 N ATOM 696 CA TRP A 50 2.413 -8.737 -5.241 1.00 0.00 C ATOM 697 C TRP A 50 3.321 -8.536 -4.028 1.00 0.00 C ATOM 698 O TRP A 50 4.494 -8.191 -4.167 1.00 0.00 O ATOM 699 CB TRP A 50 2.271 -10.231 -5.553 1.00 0.00 C ATOM 700 CG TRP A 50 0.896 -10.614 -6.018 1.00 0.00 C ATOM 701 CD1 TRP A 50 0.561 -11.180 -7.215 1.00 0.00 C ATOM 702 CD2 TRP A 50 -0.330 -10.454 -5.295 1.00 0.00 C ATOM 703 NE1 TRP A 50 -0.798 -11.379 -7.279 1.00 0.00 N ATOM 704 CE2 TRP A 50 -1.367 -10.940 -6.112 1.00 0.00 C ATOM 705 CE3 TRP A 50 -0.648 -9.945 -4.036 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -2.700 -10.930 -5.707 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -1.971 -9.932 -3.631 1.00 0.00 C ATOM 708 CH2 TRP A 50 -2.984 -10.422 -4.466 1.00 0.00 C ATOM 0 H TRP A 50 3.610 -8.549 -6.958 1.00 0.00 H new ATOM 0 HA TRP A 50 1.428 -8.332 -5.006 1.00 0.00 H new ATOM 0 HB2 TRP A 50 2.995 -10.505 -6.320 1.00 0.00 H new ATOM 0 HB3 TRP A 50 2.518 -10.806 -4.661 1.00 0.00 H new ATOM 0 HD1 TRP A 50 1.261 -11.434 -7.997 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.301 -11.787 -8.067 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.127 -9.566 -3.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -3.482 -11.309 -6.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -2.226 -9.539 -2.658 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.009 -10.399 -4.125 1.00 0.00 H new ATOM 719 N VAL A 51 2.764 -8.750 -2.841 1.00 0.00 N ATOM 720 CA VAL A 51 3.510 -8.591 -1.593 1.00 0.00 C ATOM 721 C VAL A 51 2.950 -9.520 -0.518 1.00 0.00 C ATOM 722 O VAL A 51 1.749 -9.772 -0.480 1.00 0.00 O ATOM 723 CB VAL A 51 3.443 -7.135 -1.089 1.00 0.00 C ATOM 724 CG1 VAL A 51 4.210 -6.978 0.216 1.00 0.00 C ATOM 725 CG2 VAL A 51 3.977 -6.180 -2.146 1.00 0.00 C ATOM 0 H VAL A 51 1.793 -9.036 -2.714 1.00 0.00 H new ATOM 0 HA VAL A 51 4.550 -8.848 -1.794 1.00 0.00 H new ATOM 0 HB VAL A 51 2.399 -6.887 -0.898 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.149 -5.943 0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.777 -7.632 0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 51 5.255 -7.247 0.059 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.922 -5.157 -1.773 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.014 -6.429 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.378 -6.269 -3.052 1.00 0.00 H new ATOM 735 N PRO A 52 3.814 -10.070 0.352 1.00 0.00 N ATOM 736 CA PRO A 52 3.405 -10.990 1.402 1.00 0.00 C ATOM 737 C PRO A 52 3.258 -10.333 2.776 1.00 0.00 C ATOM 738 O PRO A 52 4.219 -9.783 3.315 1.00 0.00 O ATOM 739 CB PRO A 52 4.579 -11.961 1.414 1.00 0.00 C ATOM 740 CG PRO A 52 5.775 -11.111 1.100 1.00 0.00 C ATOM 741 CD PRO A 52 5.272 -9.880 0.371 1.00 0.00 C ATOM 0 HA PRO A 52 2.424 -11.426 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 52 4.682 -12.447 2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 52 4.448 -12.751 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.298 -10.830 2.014 1.00 0.00 H new ATOM 0 HG3 PRO A 52 6.486 -11.660 0.482 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.551 -8.963 0.890 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.682 -9.814 -0.637 1.00 0.00 H new ATOM 749 N TYR A 53 2.062 -10.429 3.356 1.00 0.00 N ATOM 750 CA TYR A 53 1.805 -9.885 4.684 1.00 0.00 C ATOM 751 C TYR A 53 1.335 -11.036 5.576 1.00 0.00 C ATOM 752 O TYR A 53 0.476 -11.823 5.179 1.00 0.00 O ATOM 753 CB TYR A 53 0.770 -8.750 4.606 1.00 0.00 C ATOM 754 CG TYR A 53 0.676 -7.890 5.850 1.00 0.00 C ATOM 755 CD1 TYR A 53 1.471 -6.759 6.018 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.220 -8.212 6.853 1.00 0.00 C ATOM 757 CE1 TYR A 53 1.365 -5.977 7.159 1.00 0.00 C ATOM 758 CE2 TYR A 53 -0.330 -7.440 7.991 1.00 0.00 C ATOM 759 CZ TYR A 53 0.462 -6.325 8.139 1.00 0.00 C ATOM 760 OH TYR A 53 0.350 -5.558 9.274 1.00 0.00 O ATOM 0 H TYR A 53 1.256 -10.880 2.924 1.00 0.00 H new ATOM 0 HA TYR A 53 2.709 -9.449 5.110 1.00 0.00 H new ATOM 0 HB2 TYR A 53 1.015 -8.111 3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.210 -9.184 4.406 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.180 -6.487 5.250 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.846 -9.085 6.743 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.986 -5.102 7.278 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.035 -7.710 8.763 1.00 0.00 H new ATOM 0 HH TYR A 53 1.240 -5.260 9.557 1.00 0.00 H new ATOM 770 N SER A 54 1.932 -11.166 6.756 1.00 0.00 N ATOM 771 CA SER A 54 1.593 -12.278 7.678 1.00 0.00 C ATOM 772 C SER A 54 0.079 -12.588 7.687 1.00 0.00 C ATOM 773 O SER A 54 -0.346 -13.572 7.083 1.00 0.00 O ATOM 774 CB SER A 54 2.066 -11.951 9.096 1.00 0.00 C ATOM 775 OG SER A 54 2.186 -13.128 9.876 1.00 0.00 O ATOM 0 H SER A 54 2.648 -10.529 7.107 1.00 0.00 H new ATOM 0 HA SER A 54 2.108 -13.167 7.315 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.027 -11.439 9.053 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.362 -11.267 9.569 1.00 0.00 H new ATOM 0 HG SER A 54 2.491 -12.893 10.777 1.00 0.00 H new ATOM 781 N THR A 55 -0.738 -11.769 8.378 1.00 0.00 N ATOM 782 CA THR A 55 -2.184 -12.020 8.442 1.00 0.00 C ATOM 783 C THR A 55 -2.905 -11.767 7.090 1.00 0.00 C ATOM 784 O THR A 55 -4.076 -12.130 6.971 1.00 0.00 O ATOM 785 CB THR A 55 -2.810 -11.124 9.516 1.00 0.00 C ATOM 786 OG1 THR A 55 -4.219 -11.082 9.375 1.00 0.00 O ATOM 787 CG2 THR A 55 -2.304 -9.699 9.487 1.00 0.00 C ATOM 0 H THR A 55 -0.425 -10.944 8.890 1.00 0.00 H new ATOM 0 HA THR A 55 -2.312 -13.074 8.687 1.00 0.00 H new ATOM 0 HB THR A 55 -2.519 -11.573 10.466 1.00 0.00 H new ATOM 0 HG1 THR A 55 -4.501 -11.742 8.708 1.00 0.00 H new ATOM 0 HG21 THR A 55 -2.791 -9.124 10.275 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.226 -9.692 9.646 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.530 -9.252 8.519 1.00 0.00 H new ATOM 795 N GLY A 56 -2.259 -11.138 6.064 1.00 0.00 N ATOM 796 CA GLY A 56 -3.004 -10.905 4.809 1.00 0.00 C ATOM 797 C GLY A 56 -2.121 -10.790 3.560 1.00 0.00 C ATOM 798 O GLY A 56 -0.896 -10.685 3.663 1.00 0.00 O ATOM 0 H GLY A 56 -1.294 -10.807 6.081 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -3.712 -11.721 4.664 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -3.588 -9.990 4.912 1.00 0.00 H new ATOM 802 N GLN A 57 -2.735 -10.816 2.360 1.00 0.00 N ATOM 803 CA GLN A 57 -1.957 -10.705 1.120 1.00 0.00 C ATOM 804 C GLN A 57 -1.909 -9.250 0.649 1.00 0.00 C ATOM 805 O GLN A 57 -2.943 -8.656 0.357 1.00 0.00 O ATOM 806 CB GLN A 57 -2.567 -11.587 0.029 1.00 0.00 C ATOM 807 CG GLN A 57 -1.540 -12.178 -0.922 1.00 0.00 C ATOM 808 CD GLN A 57 -2.175 -12.845 -2.127 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.488 -12.796 -3.262 1.00 0.00 O flip ATOM 810 NE2 GLN A 57 -3.272 -13.399 -2.038 1.00 0.00 N flip ATOM 0 H GLN A 57 -3.742 -10.911 2.228 1.00 0.00 H new ATOM 0 HA GLN A 57 -0.940 -11.044 1.320 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -3.124 -12.398 0.498 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.283 -10.998 -0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -0.868 -11.389 -1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.932 -12.907 -0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.765 -13.413 -1.145 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.687 -13.844 -2.857 1.00 0.00 H new ATOM 819 N CYS A 58 -0.708 -8.672 0.585 1.00 0.00 N ATOM 820 CA CYS A 58 -0.563 -7.278 0.158 1.00 0.00 C ATOM 821 C CYS A 58 -0.196 -7.190 -1.334 1.00 0.00 C ATOM 822 O CYS A 58 -0.053 -8.225 -1.970 1.00 0.00 O ATOM 823 CB CYS A 58 0.490 -6.577 1.011 1.00 0.00 C ATOM 824 SG CYS A 58 -0.182 -5.886 2.554 1.00 0.00 S ATOM 0 H CYS A 58 0.168 -9.139 0.820 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.521 -6.776 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 58 1.283 -7.285 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.945 -5.775 0.429 1.00 0.00 H new ATOM 829 N ARG A 59 -0.045 -5.968 -1.906 1.00 0.00 N ATOM 830 CA ARG A 59 0.304 -5.841 -3.344 1.00 0.00 C ATOM 831 C ARG A 59 0.199 -4.386 -3.796 1.00 0.00 C ATOM 832 O ARG A 59 -0.888 -3.805 -3.763 1.00 0.00 O ATOM 833 CB ARG A 59 -0.625 -6.718 -4.207 1.00 0.00 C ATOM 834 CG ARG A 59 -1.964 -6.079 -4.549 1.00 0.00 C ATOM 835 CD ARG A 59 -2.891 -7.064 -5.243 1.00 0.00 C ATOM 836 NE ARG A 59 -4.176 -6.458 -5.586 1.00 0.00 N ATOM 837 CZ ARG A 59 -5.020 -6.968 -6.480 1.00 0.00 C ATOM 838 NH1 ARG A 59 -4.721 -8.090 -7.122 1.00 0.00 N ATOM 839 NH2 ARG A 59 -6.168 -6.353 -6.732 1.00 0.00 N ATOM 0 H ARG A 59 -0.155 -5.083 -1.412 1.00 0.00 H new ATOM 0 HA ARG A 59 1.332 -6.180 -3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.109 -6.967 -5.134 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.808 -7.656 -3.682 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.437 -5.713 -3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.802 -5.215 -5.193 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.412 -7.436 -6.149 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.057 -7.924 -4.594 1.00 0.00 H new ATOM 0 HE ARG A 59 -4.441 -5.594 -5.113 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.840 -8.567 -6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -5.372 -8.475 -7.806 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -6.403 -5.490 -6.241 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -6.816 -6.743 -7.417 1.00 0.00 H new ATOM 853 N THR A 60 1.321 -3.776 -4.195 1.00 0.00 N ATOM 854 CA THR A 60 1.277 -2.364 -4.616 1.00 0.00 C ATOM 855 C THR A 60 2.646 -1.824 -5.054 1.00 0.00 C ATOM 856 O THR A 60 3.451 -2.563 -5.620 1.00 0.00 O ATOM 857 CB THR A 60 0.711 -1.535 -3.479 1.00 0.00 C ATOM 858 OG1 THR A 60 0.392 -2.369 -2.380 1.00 0.00 O ATOM 859 CG2 THR A 60 -0.539 -0.776 -3.873 1.00 0.00 C ATOM 0 H THR A 60 2.241 -4.215 -4.237 1.00 0.00 H new ATOM 0 HA THR A 60 0.635 -2.294 -5.494 1.00 0.00 H new ATOM 0 HB THR A 60 1.483 -0.812 -3.213 1.00 0.00 H new ATOM 0 HG1 THR A 60 1.198 -2.840 -2.082 1.00 0.00 H new ATOM 0 HG21 THR A 60 -0.899 -0.201 -3.020 1.00 0.00 H new ATOM 0 HG22 THR A 60 -0.310 -0.099 -4.696 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.309 -1.481 -4.187 1.00 0.00 H new ATOM 867 N THR A 61 2.901 -0.519 -4.824 1.00 0.00 N ATOM 868 CA THR A 61 4.173 0.077 -5.251 1.00 0.00 C ATOM 869 C THR A 61 4.721 1.125 -4.247 1.00 0.00 C ATOM 870 O THR A 61 4.178 1.297 -3.147 1.00 0.00 O ATOM 871 CB THR A 61 3.982 0.733 -6.621 1.00 0.00 C ATOM 872 OG1 THR A 61 5.227 1.014 -7.236 1.00 0.00 O ATOM 873 CG2 THR A 61 3.190 2.024 -6.558 1.00 0.00 C ATOM 0 H THR A 61 2.260 0.123 -4.358 1.00 0.00 H new ATOM 0 HA THR A 61 4.908 -0.727 -5.301 1.00 0.00 H new ATOM 0 HB THR A 61 3.420 0.007 -7.208 1.00 0.00 H new ATOM 0 HG1 THR A 61 5.074 1.431 -8.110 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.090 2.439 -7.561 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.200 1.824 -6.148 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.710 2.739 -5.920 1.00 0.00 H new ATOM 881 N CYS A 62 5.802 1.837 -4.648 1.00 0.00 N ATOM 882 CA CYS A 62 6.427 2.859 -3.806 1.00 0.00 C ATOM 883 C CYS A 62 6.927 4.023 -4.662 1.00 0.00 C ATOM 884 O CYS A 62 6.883 3.963 -5.890 1.00 0.00 O ATOM 885 CB CYS A 62 7.608 2.255 -3.044 1.00 0.00 C ATOM 886 SG CYS A 62 7.150 1.408 -1.500 1.00 0.00 S ATOM 0 H CYS A 62 6.253 1.714 -5.555 1.00 0.00 H new ATOM 0 HA CYS A 62 5.682 3.226 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.121 1.547 -3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.319 3.048 -2.812 1.00 0.00 H new ATOM 891 N ILE A 63 7.413 5.076 -4.006 1.00 0.00 N ATOM 892 CA ILE A 63 7.934 6.246 -4.712 1.00 0.00 C ATOM 893 C ILE A 63 8.910 7.029 -3.836 1.00 0.00 C ATOM 894 O ILE A 63 8.978 6.817 -2.626 1.00 0.00 O ATOM 895 CB ILE A 63 6.803 7.201 -5.167 1.00 0.00 C ATOM 896 CG1 ILE A 63 6.205 7.952 -3.970 1.00 0.00 C ATOM 897 CG2 ILE A 63 5.723 6.435 -5.914 1.00 0.00 C ATOM 898 CD1 ILE A 63 5.503 9.237 -4.353 1.00 0.00 C ATOM 0 H ILE A 63 7.457 5.143 -2.989 1.00 0.00 H new ATOM 0 HA ILE A 63 8.451 5.866 -5.593 1.00 0.00 H new ATOM 0 HB ILE A 63 7.234 7.937 -5.846 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.498 7.299 -3.458 1.00 0.00 H new ATOM 0 HG13 ILE A 63 7.000 8.179 -3.260 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.938 7.124 -6.225 1.00 0.00 H new ATOM 0 HG22 ILE A 63 6.157 5.958 -6.793 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.299 5.673 -5.260 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.105 9.715 -3.458 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.212 9.908 -4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.686 9.015 -5.039 1.00 0.00 H new ATOM 910 N PRO A 64 9.667 7.962 -4.437 1.00 0.00 N ATOM 911 CA PRO A 64 10.624 8.792 -3.711 1.00 0.00 C ATOM 912 C PRO A 64 9.921 9.895 -2.926 1.00 0.00 C ATOM 913 O PRO A 64 8.746 10.182 -3.157 1.00 0.00 O ATOM 914 CB PRO A 64 11.505 9.400 -4.817 1.00 0.00 C ATOM 915 CG PRO A 64 11.048 8.779 -6.101 1.00 0.00 C ATOM 916 CD PRO A 64 9.647 8.295 -5.863 1.00 0.00 C ATOM 0 HA PRO A 64 11.192 8.218 -2.979 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.398 10.484 -4.849 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.559 9.189 -4.636 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.075 9.504 -6.914 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.700 7.954 -6.387 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.908 9.063 -6.090 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.406 7.429 -6.479 1.00 0.00 H new ATOM 924 N TYR A 65 10.644 10.513 -2.002 1.00 0.00 N ATOM 925 CA TYR A 65 10.088 11.590 -1.186 1.00 0.00 C ATOM 926 C TYR A 65 10.134 12.914 -1.938 1.00 0.00 C ATOM 927 O TYR A 65 9.884 12.971 -3.142 1.00 0.00 O ATOM 928 CB TYR A 65 10.866 11.705 0.130 1.00 0.00 C ATOM 929 CG TYR A 65 9.997 12.001 1.331 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.785 11.350 1.510 1.00 0.00 C ATOM 931 CD2 TYR A 65 10.391 12.929 2.287 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.987 11.614 2.606 1.00 0.00 C ATOM 933 CE2 TYR A 65 9.599 13.199 3.387 1.00 0.00 C ATOM 934 CZ TYR A 65 8.398 12.539 3.542 1.00 0.00 C ATOM 935 OH TYR A 65 7.607 12.803 4.636 1.00 0.00 O ATOM 0 H TYR A 65 11.618 10.289 -1.797 1.00 0.00 H new ATOM 0 HA TYR A 65 9.047 11.355 -0.966 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.405 10.774 0.305 1.00 0.00 H new ATOM 0 HB3 TYR A 65 11.613 12.492 0.031 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.460 10.624 0.780 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.331 13.448 2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.046 11.099 2.729 1.00 0.00 H new ATOM 0 HE2 TYR A 65 9.919 13.923 4.122 1.00 0.00 H new ATOM 0 HH TYR A 65 8.041 13.478 5.199 1.00 0.00 H new