USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 329 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 10 CYS SG : rot 167:sc= 0.666 USER MOD Set 1.2: A 13 CYS SG : rot -55:sc= 0.266 USER MOD Set 1.3: A 21 SER OG : rot 59:sc= 0.107 USER MOD Set 1.4: A 22 ASN : amide:sc= -1.02 K(o=-3.4,f=-7.7!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.7 K(o=-3.4,f=-4.2) USER MOD Set 1.6: A 38 CYS SG : rot 135:sc= -1.67 USER MOD Set 2.1: A 27 CYS SG : rot 33:sc= 1.66 USER MOD Set 2.2: A 30 CYS SG : rot 58:sc= 0.614 USER MOD Set 2.3: A 51 CYS SG : rot -123:sc= -1.91! USER MOD Set 2.4: A 54 CYS SG : rot 144:sc= -0.602 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0731 USER MOD Single : A 19 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.019) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 151:sc= -0.33 (180deg=-1.3!) USER MOD Single : A 31 ASN : amide:sc= -0.154 K(o=-0.15,f=-0.68) USER MOD Single : A 36 GLN :FLIP amide:sc= 0.227 F(o=-1.4,f=0.23) USER MOD Single : A 39 TYR OH : rot 30:sc= 0.129 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0.422 X(o=0.42,f=-0.016) USER MOD Single : A 53 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -5.283 8.622 0.252 1.00 1.36 N ATOM 107 CA ALA A 8 -5.777 7.667 1.241 1.00 1.52 C ATOM 108 C ALA A 8 -6.918 6.819 0.676 1.00 1.56 C ATOM 109 O ALA A 8 -7.783 6.344 1.419 1.00 1.92 O ATOM 110 CB ALA A 8 -6.219 8.405 2.499 1.00 1.86 C ATOM 0 HA ALA A 8 -4.965 6.987 1.498 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.586 7.687 3.232 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.373 8.950 2.917 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -7.015 9.107 2.249 1.00 1.86 H new ATOM 116 N VAL A 9 -6.906 6.620 -0.643 1.00 1.42 N ATOM 117 CA VAL A 9 -7.925 5.825 -1.317 1.00 1.48 C ATOM 118 C VAL A 9 -7.269 4.747 -2.175 1.00 1.38 C ATOM 119 O VAL A 9 -6.206 4.971 -2.754 1.00 1.50 O ATOM 120 CB VAL A 9 -8.848 6.699 -2.196 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.750 7.564 -1.328 1.00 1.87 C ATOM 122 CG2 VAL A 9 -8.032 7.565 -3.153 1.00 1.71 C ATOM 0 H VAL A 9 -6.195 7.003 -1.266 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.538 5.359 -0.546 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.475 6.036 -2.792 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -10.393 8.172 -1.964 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -10.366 6.926 -0.694 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -9.138 8.214 -0.703 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.705 8.170 -3.760 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -7.373 8.218 -2.581 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.434 6.926 -3.802 1.00 1.71 H new ATOM 132 N CYS A 10 -7.899 3.575 -2.238 1.00 1.22 N ATOM 133 CA CYS A 10 -7.366 2.458 -3.013 1.00 1.15 C ATOM 134 C CYS A 10 -7.275 2.808 -4.503 1.00 1.28 C ATOM 135 O CYS A 10 -7.994 3.679 -4.991 1.00 1.45 O ATOM 136 CB CYS A 10 -8.224 1.209 -2.794 1.00 1.07 C ATOM 137 SG CYS A 10 -7.908 -0.140 -3.975 1.00 1.15 S ATOM 0 H CYS A 10 -8.779 3.375 -1.762 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.354 2.251 -2.665 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.052 0.838 -1.784 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.275 1.490 -2.856 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.460 -1.234 -3.542 1.00 1.15 H new ATOM 142 N SER A 11 -6.367 2.135 -5.214 1.00 1.24 N ATOM 143 CA SER A 11 -6.162 2.385 -6.641 1.00 1.40 C ATOM 144 C SER A 11 -6.765 1.282 -7.520 1.00 1.40 C ATOM 145 O SER A 11 -7.168 1.550 -8.653 1.00 1.56 O ATOM 146 CB SER A 11 -4.668 2.520 -6.944 1.00 1.47 C ATOM 147 OG SER A 11 -4.095 3.603 -6.230 1.00 1.98 O ATOM 0 H SER A 11 -5.762 1.412 -4.824 1.00 1.24 H new ATOM 0 HA SER A 11 -6.677 3.316 -6.878 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.156 1.595 -6.679 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.523 2.669 -8.014 1.00 1.47 H new ATOM 0 HG SER A 11 -3.140 3.665 -6.441 1.00 1.98 H new ATOM 153 N ILE A 12 -6.821 0.048 -7.008 1.00 1.28 N ATOM 154 CA ILE A 12 -7.373 -1.065 -7.776 1.00 1.31 C ATOM 155 C ILE A 12 -8.883 -0.915 -7.957 1.00 1.40 C ATOM 156 O ILE A 12 -9.430 -1.293 -8.995 1.00 1.61 O ATOM 157 CB ILE A 12 -7.073 -2.428 -7.103 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.627 -2.856 -7.377 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.043 -3.502 -7.590 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.698 -2.656 -6.200 1.00 1.25 C ATOM 0 H ILE A 12 -6.494 -0.201 -6.074 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.890 -1.042 -8.753 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.205 -2.309 -6.028 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.617 -3.908 -7.661 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.246 -2.292 -8.229 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.811 -4.449 -7.103 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.064 -3.208 -7.346 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -7.947 -3.616 -8.670 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.693 -2.981 -6.470 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.677 -1.601 -5.928 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.053 -3.242 -5.352 1.00 1.25 H new ATOM 172 N CYS A 13 -9.551 -0.392 -6.930 1.00 1.32 N ATOM 173 CA CYS A 13 -11.002 -0.226 -6.962 1.00 1.45 C ATOM 174 C CYS A 13 -11.450 1.207 -6.626 1.00 1.60 C ATOM 175 O CYS A 13 -12.558 1.604 -6.988 1.00 1.99 O ATOM 176 CB CYS A 13 -11.637 -1.224 -5.995 1.00 1.73 C ATOM 177 SG CYS A 13 -11.583 -0.715 -4.246 1.00 1.95 S ATOM 0 H CYS A 13 -9.110 -0.076 -6.066 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.336 -0.418 -7.981 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.676 -1.380 -6.284 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.130 -2.184 -6.097 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.355 -0.454 -3.908 1.00 1.95 H new ATOM 182 N MET A 14 -10.598 1.972 -5.929 1.00 1.69 N ATOM 183 CA MET A 14 -10.921 3.350 -5.539 1.00 2.17 C ATOM 184 C MET A 14 -11.960 3.373 -4.417 1.00 2.06 C ATOM 185 O MET A 14 -13.149 3.603 -4.655 1.00 2.62 O ATOM 186 CB MET A 14 -11.412 4.171 -6.741 1.00 2.86 C ATOM 187 CG MET A 14 -11.034 5.643 -6.669 1.00 3.62 C ATOM 188 SD MET A 14 -11.742 6.611 -8.015 1.00 4.59 S ATOM 189 CE MET A 14 -11.368 8.276 -7.467 1.00 5.20 C ATOM 0 H MET A 14 -9.677 1.657 -5.623 1.00 1.69 H new ATOM 0 HA MET A 14 -10.004 3.808 -5.169 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.000 3.743 -7.655 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.497 4.086 -6.810 1.00 2.86 H new ATOM 0 HG2 MET A 14 -11.369 6.054 -5.717 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.948 5.736 -6.692 1.00 3.62 H new ATOM 0 HE1 MET A 14 -11.744 8.992 -8.197 1.00 5.20 H new ATOM 0 HE2 MET A 14 -11.843 8.457 -6.503 1.00 5.20 H new ATOM 0 HE3 MET A 14 -10.289 8.392 -7.367 1.00 5.20 H new ATOM 199 N ASP A 15 -11.494 3.134 -3.191 1.00 1.75 N ATOM 200 CA ASP A 15 -12.361 3.122 -2.017 1.00 1.84 C ATOM 201 C ASP A 15 -11.545 3.308 -0.739 1.00 1.75 C ATOM 202 O ASP A 15 -10.694 2.476 -0.409 1.00 2.34 O ATOM 203 CB ASP A 15 -13.147 1.806 -1.944 1.00 2.15 C ATOM 204 CG ASP A 15 -14.540 1.985 -1.368 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.693 2.760 -0.399 1.00 2.91 O ATOM 206 OD2 ASP A 15 -15.479 1.345 -1.886 1.00 3.12 O ATOM 0 H ASP A 15 -10.513 2.945 -2.986 1.00 1.75 H new ATOM 0 HA ASP A 15 -13.063 3.951 -2.108 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.224 1.378 -2.944 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.595 1.092 -1.333 1.00 2.15 H new ATOM 211 N GLY A 16 -11.810 4.398 -0.022 1.00 1.75 N ATOM 212 CA GLY A 16 -11.098 4.676 1.214 1.00 1.76 C ATOM 213 C GLY A 16 -11.814 4.111 2.427 1.00 1.79 C ATOM 214 O GLY A 16 -12.162 4.852 3.348 1.00 2.31 O ATOM 0 H GLY A 16 -12.508 5.096 -0.277 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -10.095 4.253 1.157 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.983 5.754 1.331 1.00 1.76 H new ATOM 218 N GLU A 17 -12.036 2.794 2.424 1.00 1.63 N ATOM 219 CA GLU A 17 -12.719 2.124 3.527 1.00 1.86 C ATOM 220 C GLU A 17 -11.851 1.017 4.125 1.00 2.02 C ATOM 221 O GLU A 17 -11.905 -0.134 3.686 1.00 2.77 O ATOM 222 CB GLU A 17 -14.055 1.545 3.052 1.00 2.00 C ATOM 223 CG GLU A 17 -15.206 2.535 3.115 1.00 2.22 C ATOM 224 CD GLU A 17 -16.522 1.873 3.474 1.00 2.84 C ATOM 225 OE1 GLU A 17 -17.160 1.292 2.572 1.00 3.35 O ATOM 226 OE2 GLU A 17 -16.912 1.935 4.659 1.00 3.24 O ATOM 0 H GLU A 17 -11.751 2.172 1.667 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.907 2.865 4.304 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.945 1.194 2.026 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.301 0.675 3.661 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.978 3.306 3.851 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.305 3.034 2.151 1.00 2.22 H new ATOM 233 N SER A 18 -11.051 1.377 5.128 1.00 1.91 N ATOM 234 CA SER A 18 -10.167 0.420 5.795 1.00 2.27 C ATOM 235 C SER A 18 -10.971 -0.596 6.609 1.00 2.49 C ATOM 236 O SER A 18 -11.727 -0.227 7.510 1.00 3.16 O ATOM 237 CB SER A 18 -9.173 1.152 6.704 1.00 2.71 C ATOM 238 OG SER A 18 -9.706 2.380 7.172 1.00 3.39 O ATOM 0 H SER A 18 -10.996 2.326 5.498 1.00 1.91 H new ATOM 0 HA SER A 18 -9.614 -0.118 5.025 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.919 0.517 7.553 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.249 1.340 6.158 1.00 2.71 H new ATOM 0 HG SER A 18 -9.050 2.822 7.750 1.00 3.39 H new ATOM 244 N GLN A 19 -10.800 -1.878 6.279 1.00 2.13 N ATOM 245 CA GLN A 19 -11.509 -2.955 6.970 1.00 2.49 C ATOM 246 C GLN A 19 -10.729 -4.268 6.878 1.00 2.28 C ATOM 247 O GLN A 19 -9.820 -4.400 6.063 1.00 2.07 O ATOM 248 CB GLN A 19 -12.899 -3.140 6.357 1.00 2.82 C ATOM 249 CG GLN A 19 -14.026 -2.583 7.215 1.00 3.40 C ATOM 250 CD GLN A 19 -15.030 -3.647 7.621 1.00 4.01 C ATOM 251 OE1 GLN A 19 -15.373 -3.776 8.795 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.510 -4.417 6.649 1.00 4.46 N ATOM 0 H GLN A 19 -10.176 -2.195 5.537 1.00 2.13 H new ATOM 0 HA GLN A 19 -11.606 -2.682 8.021 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -12.923 -2.655 5.381 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.074 -4.203 6.189 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -13.604 -2.126 8.110 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.540 -1.794 6.666 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -15.200 -4.277 5.687 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.189 -5.147 6.865 1.00 4.46 H new ATOM 261 N ASN A 20 -11.100 -5.244 7.715 1.00 2.65 N ATOM 262 CA ASN A 20 -10.438 -6.555 7.714 1.00 2.67 C ATOM 263 C ASN A 20 -10.576 -7.234 6.353 1.00 2.02 C ATOM 264 O ASN A 20 -9.591 -7.705 5.784 1.00 2.36 O ATOM 265 CB ASN A 20 -11.032 -7.458 8.801 1.00 3.28 C ATOM 266 CG ASN A 20 -10.136 -7.582 10.017 1.00 4.11 C ATOM 267 OD1 ASN A 20 -9.457 -8.593 10.202 1.00 4.65 O ATOM 268 ND2 ASN A 20 -10.132 -6.555 10.858 1.00 4.67 N ATOM 0 H ASN A 20 -11.851 -5.152 8.399 1.00 2.65 H new ATOM 0 HA ASN A 20 -9.380 -6.394 7.921 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.000 -7.061 9.108 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.211 -8.449 8.385 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -9.551 -6.584 11.696 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -10.710 -5.737 10.666 1.00 4.67 H new ATOM 275 N SER A 21 -11.806 -7.273 5.837 1.00 1.75 N ATOM 276 CA SER A 21 -12.082 -7.889 4.539 1.00 1.96 C ATOM 277 C SER A 21 -11.317 -7.184 3.416 1.00 1.96 C ATOM 278 O SER A 21 -10.981 -7.799 2.406 1.00 2.67 O ATOM 279 CB SER A 21 -13.586 -7.863 4.245 1.00 2.65 C ATOM 280 OG SER A 21 -14.178 -6.655 4.701 1.00 3.14 O ATOM 0 H SER A 21 -12.628 -6.884 6.300 1.00 1.75 H new ATOM 0 HA SER A 21 -11.744 -8.924 4.583 1.00 1.96 H new ATOM 0 HB2 SER A 21 -13.751 -7.970 3.173 1.00 2.65 H new ATOM 0 HB3 SER A 21 -14.068 -8.713 4.728 1.00 2.65 H new ATOM 0 HG SER A 21 -13.743 -5.893 4.265 1.00 3.14 H new ATOM 286 N ASN A 22 -11.049 -5.890 3.601 1.00 1.45 N ATOM 287 CA ASN A 22 -10.324 -5.098 2.609 1.00 1.59 C ATOM 288 C ASN A 22 -9.442 -4.059 3.301 1.00 1.50 C ATOM 289 O ASN A 22 -9.822 -2.895 3.438 1.00 1.99 O ATOM 290 CB ASN A 22 -11.302 -4.420 1.636 1.00 2.13 C ATOM 291 CG ASN A 22 -12.373 -3.597 2.336 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.933 -4.016 3.352 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.667 -2.418 1.797 1.00 3.14 N ATOM 0 H ASN A 22 -11.325 -5.368 4.433 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.683 -5.766 2.034 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -10.742 -3.775 0.959 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -11.782 -5.183 1.024 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -13.378 -1.825 2.225 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -12.181 -2.106 0.956 1.00 3.14 H new ATOM 300 N VAL A 23 -8.265 -4.495 3.756 1.00 1.22 N ATOM 301 CA VAL A 23 -7.331 -3.609 4.453 1.00 1.33 C ATOM 302 C VAL A 23 -6.526 -2.760 3.474 1.00 1.18 C ATOM 303 O VAL A 23 -5.675 -3.275 2.747 1.00 1.44 O ATOM 304 CB VAL A 23 -6.354 -4.395 5.365 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.105 -5.083 6.496 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.551 -5.410 4.564 1.00 1.50 C ATOM 0 H VAL A 23 -7.937 -5.455 3.654 1.00 1.22 H new ATOM 0 HA VAL A 23 -7.942 -2.956 5.076 1.00 1.33 H new ATOM 0 HB VAL A 23 -5.657 -3.679 5.800 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -6.399 -5.628 7.123 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -7.622 -4.335 7.097 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -7.833 -5.779 6.079 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -4.875 -5.946 5.230 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.230 -6.118 4.090 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -4.972 -4.893 3.798 1.00 1.50 H new ATOM 316 N ILE A 24 -6.791 -1.454 3.466 1.00 0.95 N ATOM 317 CA ILE A 24 -6.077 -0.536 2.584 1.00 0.84 C ATOM 318 C ILE A 24 -4.688 -0.234 3.152 1.00 0.93 C ATOM 319 O ILE A 24 -4.529 0.612 4.034 1.00 1.20 O ATOM 320 CB ILE A 24 -6.871 0.776 2.361 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.167 1.662 1.332 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.079 1.528 3.673 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.116 2.518 0.523 1.00 1.07 C ATOM 0 H ILE A 24 -7.493 -1.011 4.059 1.00 0.95 H new ATOM 0 HA ILE A 24 -5.967 -1.020 1.614 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.854 0.511 1.972 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.456 2.308 1.847 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.592 1.031 0.654 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.639 2.444 3.483 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.636 0.900 4.368 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.111 1.778 4.106 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.548 3.120 -0.186 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.811 1.877 -0.020 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.674 3.174 1.191 1.00 1.07 H new ATOM 335 N LEU A 25 -3.686 -0.958 2.656 1.00 0.83 N ATOM 336 CA LEU A 25 -2.312 -0.797 3.125 1.00 0.96 C ATOM 337 C LEU A 25 -1.566 0.270 2.330 1.00 0.97 C ATOM 338 O LEU A 25 -1.750 0.400 1.119 1.00 0.91 O ATOM 339 CB LEU A 25 -1.554 -2.126 3.040 1.00 1.00 C ATOM 340 CG LEU A 25 -2.375 -3.371 3.387 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.503 -4.620 3.344 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.024 -3.217 4.757 1.00 2.07 C ATOM 0 H LEU A 25 -3.801 -1.663 1.928 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.362 -0.475 4.165 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.164 -2.239 2.029 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.695 -2.079 3.710 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.164 -3.480 2.643 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.106 -5.493 3.594 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.088 -4.740 2.343 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.691 -4.522 4.064 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.604 -4.111 4.988 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.250 -3.081 5.513 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.683 -2.349 4.752 1.00 2.07 H new ATOM 354 N PHE A 26 -0.716 1.022 3.028 1.00 1.12 N ATOM 355 CA PHE A 26 0.079 2.077 2.407 1.00 1.20 C ATOM 356 C PHE A 26 1.511 1.602 2.185 1.00 1.32 C ATOM 357 O PHE A 26 2.060 0.863 3.004 1.00 1.44 O ATOM 358 CB PHE A 26 0.082 3.333 3.282 1.00 1.34 C ATOM 359 CG PHE A 26 -1.199 4.123 3.237 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.428 3.489 3.307 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.167 5.503 3.126 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.602 4.215 3.272 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.338 6.236 3.089 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.557 5.592 3.161 1.00 1.79 C ATOM 0 H PHE A 26 -0.561 0.918 4.031 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.370 2.319 1.443 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.280 3.042 4.314 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.904 3.977 2.969 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.469 2.413 3.390 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.216 6.012 3.068 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.554 3.708 3.331 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.300 7.312 3.004 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.473 6.163 3.131 1.00 1.79 H new ATOM 374 N CYS A 27 2.110 2.029 1.074 1.00 1.41 N ATOM 375 CA CYS A 27 3.483 1.643 0.740 1.00 1.61 C ATOM 376 C CYS A 27 4.481 2.148 1.788 1.00 1.74 C ATOM 377 O CYS A 27 4.098 2.656 2.844 1.00 1.77 O ATOM 378 CB CYS A 27 3.859 2.220 -0.630 1.00 1.85 C ATOM 379 SG CYS A 27 3.999 0.999 -1.973 1.00 2.57 S ATOM 0 H CYS A 27 1.667 2.642 0.389 1.00 1.41 H new ATOM 0 HA CYS A 27 3.529 0.554 0.719 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.112 2.962 -0.911 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.810 2.745 -0.537 1.00 1.85 H new ATOM 0 HG CYS A 27 3.140 0.042 -1.781 1.00 2.57 H new ATOM 384 N ASP A 28 5.767 2.017 1.470 1.00 1.97 N ATOM 385 CA ASP A 28 6.838 2.465 2.354 1.00 2.26 C ATOM 386 C ASP A 28 7.672 3.568 1.696 1.00 1.98 C ATOM 387 O ASP A 28 8.324 4.356 2.383 1.00 2.42 O ATOM 388 CB ASP A 28 7.736 1.284 2.729 1.00 2.91 C ATOM 389 CG ASP A 28 8.325 1.417 4.120 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.551 1.386 5.099 1.00 4.50 O ATOM 391 OD2 ASP A 28 9.561 1.546 4.230 1.00 4.25 O ATOM 0 H ASP A 28 6.093 1.600 0.598 1.00 1.97 H new ATOM 0 HA ASP A 28 6.384 2.874 3.257 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.159 0.361 2.669 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.544 1.202 2.003 1.00 2.91 H new ATOM 396 N MET A 29 7.655 3.607 0.360 1.00 1.83 N ATOM 397 CA MET A 29 8.413 4.597 -0.397 1.00 2.30 C ATOM 398 C MET A 29 7.498 5.461 -1.281 1.00 2.71 C ATOM 399 O MET A 29 7.764 6.647 -1.480 1.00 3.26 O ATOM 400 CB MET A 29 9.453 3.877 -1.265 1.00 2.40 C ATOM 401 CG MET A 29 10.217 4.788 -2.214 1.00 2.84 C ATOM 402 SD MET A 29 11.602 5.622 -1.414 1.00 3.41 S ATOM 403 CE MET A 29 12.603 4.225 -0.904 1.00 3.85 C ATOM 0 H MET A 29 7.120 2.959 -0.218 1.00 1.83 H new ATOM 0 HA MET A 29 8.909 5.263 0.309 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.166 3.372 -0.613 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.951 3.105 -1.847 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.588 4.201 -3.054 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.535 5.534 -2.622 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.652 4.519 -0.880 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.294 3.900 0.089 1.00 3.85 H new ATOM 0 HE3 MET A 29 12.472 3.406 -1.611 1.00 3.85 H new ATOM 413 N CYS A 30 6.437 4.853 -1.823 1.00 2.69 N ATOM 414 CA CYS A 30 5.501 5.562 -2.708 1.00 3.19 C ATOM 415 C CYS A 30 4.256 6.065 -1.975 1.00 2.97 C ATOM 416 O CYS A 30 3.664 7.069 -2.375 1.00 3.58 O ATOM 417 CB CYS A 30 5.072 4.643 -3.858 1.00 4.05 C ATOM 418 SG CYS A 30 6.297 3.368 -4.289 1.00 5.06 S ATOM 0 H CYS A 30 6.204 3.873 -1.666 1.00 2.69 H new ATOM 0 HA CYS A 30 6.031 6.434 -3.092 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.135 4.155 -3.588 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.872 5.252 -4.740 1.00 4.05 H new ATOM 0 HG CYS A 30 6.555 2.642 -3.242 1.00 5.06 H new ATOM 423 N ASN A 31 3.842 5.346 -0.929 1.00 2.45 N ATOM 424 CA ASN A 31 2.644 5.694 -0.162 1.00 2.64 C ATOM 425 C ASN A 31 1.374 5.268 -0.909 1.00 2.09 C ATOM 426 O ASN A 31 0.276 5.727 -0.588 1.00 2.28 O ATOM 427 CB ASN A 31 2.601 7.198 0.139 1.00 3.36 C ATOM 428 CG ASN A 31 2.261 7.487 1.589 1.00 4.18 C ATOM 429 OD1 ASN A 31 1.091 7.497 1.973 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.282 7.726 2.403 1.00 4.65 N ATOM 0 H ASN A 31 4.324 4.512 -0.592 1.00 2.45 H new ATOM 0 HA ASN A 31 2.688 5.154 0.784 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.567 7.642 -0.100 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.863 7.674 -0.507 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.112 7.928 3.388 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.236 7.708 2.043 1.00 4.65 H new ATOM 437 N LEU A 32 1.529 4.385 -1.905 1.00 1.69 N ATOM 438 CA LEU A 32 0.397 3.903 -2.684 1.00 1.44 C ATOM 439 C LEU A 32 -0.576 3.128 -1.797 1.00 1.30 C ATOM 440 O LEU A 32 -0.206 2.122 -1.187 1.00 1.46 O ATOM 441 CB LEU A 32 0.888 3.015 -3.831 1.00 1.76 C ATOM 442 CG LEU A 32 -0.143 2.734 -4.926 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.545 2.278 -6.205 1.00 2.10 C ATOM 444 CD2 LEU A 32 -1.148 1.694 -4.457 1.00 2.03 C ATOM 0 H LEU A 32 2.429 3.995 -2.184 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.127 4.763 -3.101 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.759 3.486 -4.287 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.221 2.064 -3.416 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.680 3.658 -5.139 1.00 1.62 H new ATOM 0 HD11 LEU A 32 -0.205 2.083 -6.972 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.224 3.058 -6.551 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.109 1.366 -6.009 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.874 1.507 -5.248 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.627 0.768 -4.215 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.665 2.061 -3.570 1.00 2.03 H new ATOM 456 N ALA A 33 -1.816 3.605 -1.723 1.00 1.17 N ATOM 457 CA ALA A 33 -2.839 2.960 -0.907 1.00 1.05 C ATOM 458 C ALA A 33 -3.671 1.987 -1.736 1.00 0.96 C ATOM 459 O ALA A 33 -4.275 2.375 -2.737 1.00 1.10 O ATOM 460 CB ALA A 33 -3.737 4.004 -0.257 1.00 1.13 C ATOM 0 H ALA A 33 -2.136 4.437 -2.219 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.336 2.393 -0.124 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.495 3.506 0.348 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.137 4.656 0.377 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.223 4.598 -1.031 1.00 1.13 H new ATOM 466 N VAL A 34 -3.702 0.723 -1.311 1.00 0.82 N ATOM 467 CA VAL A 34 -4.462 -0.313 -2.008 1.00 0.77 C ATOM 468 C VAL A 34 -4.840 -1.429 -1.047 1.00 0.66 C ATOM 469 O VAL A 34 -4.019 -1.848 -0.227 1.00 0.62 O ATOM 470 CB VAL A 34 -3.670 -0.933 -3.184 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.861 -0.129 -4.459 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.192 -1.061 -2.842 1.00 0.76 C ATOM 0 H VAL A 34 -3.207 0.392 -0.483 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.354 0.172 -2.405 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.065 -1.934 -3.356 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.293 -0.589 -5.268 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.918 -0.111 -4.723 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.509 0.891 -4.302 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.660 -1.500 -3.686 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.781 -0.074 -2.627 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.075 -1.701 -1.967 1.00 0.76 H new ATOM 482 N HIS A 35 -6.072 -1.923 -1.151 1.00 0.69 N ATOM 483 CA HIS A 35 -6.515 -3.006 -0.281 1.00 0.66 C ATOM 484 C HIS A 35 -5.637 -4.233 -0.502 1.00 0.59 C ATOM 485 O HIS A 35 -5.336 -4.594 -1.640 1.00 0.67 O ATOM 486 CB HIS A 35 -7.985 -3.369 -0.525 1.00 0.77 C ATOM 487 CG HIS A 35 -8.930 -2.211 -0.415 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.482 -1.632 -1.530 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.402 -1.581 0.689 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.272 -0.670 -1.089 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.257 -0.601 0.251 1.00 1.49 N ATOM 0 H HIS A 35 -6.770 -1.596 -1.819 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.425 -2.664 0.750 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -8.079 -3.807 -1.519 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.282 -4.135 0.191 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -9.153 -1.807 1.715 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.856 -0.022 -1.726 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.780 0.054 0.832 1.00 1.49 H new ATOM 499 N GLN A 36 -5.222 -4.862 0.592 1.00 0.62 N ATOM 500 CA GLN A 36 -4.371 -6.048 0.525 1.00 0.70 C ATOM 501 C GLN A 36 -5.022 -7.163 -0.313 1.00 0.75 C ATOM 502 O GLN A 36 -4.327 -8.019 -0.863 1.00 0.89 O ATOM 503 CB GLN A 36 -4.071 -6.534 1.948 1.00 0.86 C ATOM 504 CG GLN A 36 -3.549 -7.960 2.035 1.00 0.88 C ATOM 505 CD GLN A 36 -4.604 -8.926 2.534 1.00 0.98 C ATOM 506 OE1 GLN A 36 -5.170 -8.638 3.702 1.00 1.59 O flip ATOM 507 NE2 GLN A 36 -4.910 -9.921 1.882 1.00 0.99 N flip ATOM 0 H GLN A 36 -5.461 -4.570 1.540 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.437 -5.783 0.030 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.338 -5.865 2.399 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -4.981 -6.458 2.543 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -3.203 -8.279 1.052 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -2.687 -7.990 2.702 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -4.452 -10.107 0.990 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -5.622 -10.562 2.233 1.00 0.99 H new ATOM 516 N GLU A 37 -6.354 -7.122 -0.428 1.00 0.74 N ATOM 517 CA GLU A 37 -7.100 -8.102 -1.219 1.00 0.87 C ATOM 518 C GLU A 37 -7.237 -7.622 -2.660 1.00 0.92 C ATOM 519 O GLU A 37 -7.396 -8.420 -3.585 1.00 1.09 O ATOM 520 CB GLU A 37 -8.486 -8.335 -0.609 1.00 0.93 C ATOM 521 CG GLU A 37 -8.456 -8.654 0.880 1.00 1.48 C ATOM 522 CD GLU A 37 -9.257 -9.893 1.245 1.00 1.94 C ATOM 523 OE1 GLU A 37 -10.291 -10.156 0.591 1.00 2.46 O ATOM 524 OE2 GLU A 37 -8.849 -10.603 2.189 1.00 2.59 O ATOM 0 H GLU A 37 -6.938 -6.416 0.020 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.551 -9.044 -1.212 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -9.097 -7.447 -0.769 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -8.972 -9.155 -1.137 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.422 -8.793 1.194 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.846 -7.801 1.435 1.00 1.48 H new ATOM 531 N CYS A 38 -7.171 -6.305 -2.830 1.00 0.83 N ATOM 532 CA CYS A 38 -7.278 -5.677 -4.129 1.00 0.95 C ATOM 533 C CYS A 38 -5.995 -5.886 -4.920 1.00 1.02 C ATOM 534 O CYS A 38 -6.026 -6.166 -6.118 1.00 1.19 O ATOM 535 CB CYS A 38 -7.528 -4.183 -3.947 1.00 0.94 C ATOM 536 SG CYS A 38 -9.140 -3.605 -4.571 1.00 1.48 S ATOM 0 H CYS A 38 -7.041 -5.646 -2.062 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.107 -6.126 -4.676 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.456 -3.942 -2.886 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.737 -3.631 -4.454 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.683 -2.809 -3.698 1.00 1.48 H new ATOM 541 N TYR A 39 -4.863 -5.740 -4.232 1.00 0.92 N ATOM 542 CA TYR A 39 -3.562 -5.905 -4.861 1.00 1.03 C ATOM 543 C TYR A 39 -3.256 -7.381 -5.140 1.00 1.18 C ATOM 544 O TYR A 39 -2.554 -7.703 -6.101 1.00 1.37 O ATOM 545 CB TYR A 39 -2.469 -5.292 -3.985 1.00 0.96 C ATOM 546 CG TYR A 39 -1.264 -4.808 -4.763 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.222 -3.524 -5.295 1.00 1.53 C ATOM 548 CD2 TYR A 39 -0.165 -5.636 -4.960 1.00 1.68 C ATOM 549 CE1 TYR A 39 -0.119 -3.078 -5.999 1.00 1.72 C ATOM 550 CE2 TYR A 39 0.942 -5.196 -5.661 1.00 1.87 C ATOM 551 CZ TYR A 39 0.962 -3.917 -6.178 1.00 1.59 C ATOM 552 OH TYR A 39 2.064 -3.477 -6.874 1.00 1.87 O ATOM 0 H TYR A 39 -4.825 -5.508 -3.239 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.585 -5.384 -5.818 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.890 -4.456 -3.427 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.145 -6.032 -3.254 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -2.065 -2.864 -5.156 1.00 1.53 H new ATOM 0 HD2 TYR A 39 -0.176 -6.639 -4.559 1.00 1.68 H new ATOM 0 HE1 TYR A 39 -0.103 -2.078 -6.407 1.00 1.72 H new ATOM 0 HE2 TYR A 39 1.789 -5.851 -5.804 1.00 1.87 H new ATOM 0 HH TYR A 39 2.157 -2.508 -6.761 1.00 1.87 H new ATOM 562 N GLY A 40 -3.783 -8.269 -4.297 1.00 1.18 N ATOM 563 CA GLY A 40 -3.555 -9.697 -4.468 1.00 1.43 C ATOM 564 C GLY A 40 -2.494 -10.246 -3.527 1.00 1.35 C ATOM 565 O GLY A 40 -1.827 -11.232 -3.846 1.00 1.68 O ATOM 0 H GLY A 40 -4.366 -8.024 -3.496 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.491 -10.231 -4.303 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.255 -9.891 -5.498 1.00 1.43 H new ATOM 569 N VAL A 41 -2.343 -9.615 -2.361 1.00 1.19 N ATOM 570 CA VAL A 41 -1.364 -10.052 -1.371 1.00 1.17 C ATOM 571 C VAL A 41 -2.003 -11.035 -0.391 1.00 1.34 C ATOM 572 O VAL A 41 -3.148 -10.842 0.020 1.00 1.45 O ATOM 573 CB VAL A 41 -0.779 -8.849 -0.595 1.00 1.07 C ATOM 574 CG1 VAL A 41 0.328 -9.299 0.348 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.267 -7.787 -1.560 1.00 1.28 C ATOM 0 H VAL A 41 -2.888 -8.799 -2.081 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.552 -10.548 -1.902 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.576 -8.411 0.005 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.724 -8.436 0.883 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.073 -10.016 1.064 1.00 1.22 H new ATOM 0 HG13 VAL A 41 1.127 -9.768 -0.226 1.00 1.22 H new ATOM 0 HG21 VAL A 41 0.141 -6.949 -0.995 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.513 -8.214 -2.190 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.088 -7.438 -2.186 1.00 1.28 H new ATOM 585 N PRO A 42 -1.280 -12.111 -0.011 1.00 1.57 N ATOM 586 CA PRO A 42 -1.797 -13.128 0.917 1.00 1.85 C ATOM 587 C PRO A 42 -2.453 -12.520 2.159 1.00 1.54 C ATOM 588 O PRO A 42 -3.614 -12.810 2.454 1.00 1.66 O ATOM 589 CB PRO A 42 -0.547 -13.926 1.297 1.00 2.31 C ATOM 590 CG PRO A 42 0.355 -13.792 0.120 1.00 2.31 C ATOM 591 CD PRO A 42 0.092 -12.427 -0.462 1.00 1.78 C ATOM 0 HA PRO A 42 -2.583 -13.731 0.462 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.083 -13.529 2.200 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -0.788 -14.970 1.495 1.00 2.31 H new ATOM 0 HG2 PRO A 42 1.399 -13.893 0.417 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.155 -14.573 -0.614 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.811 -11.692 -0.100 1.00 1.78 H new ATOM 0 HD3 PRO A 42 0.164 -12.435 -1.550 1.00 1.78 H new ATOM 599 N TYR A 43 -1.710 -11.678 2.880 1.00 1.33 N ATOM 600 CA TYR A 43 -2.227 -11.030 4.084 1.00 1.25 C ATOM 601 C TYR A 43 -1.332 -9.864 4.510 1.00 1.39 C ATOM 602 O TYR A 43 -0.391 -9.502 3.801 1.00 1.72 O ATOM 603 CB TYR A 43 -2.341 -12.049 5.223 1.00 1.44 C ATOM 604 CG TYR A 43 -3.769 -12.384 5.607 1.00 1.93 C ATOM 605 CD1 TYR A 43 -4.722 -11.386 5.789 1.00 2.76 C ATOM 606 CD2 TYR A 43 -4.160 -13.702 5.789 1.00 2.52 C ATOM 607 CE1 TYR A 43 -6.020 -11.698 6.143 1.00 3.65 C ATOM 608 CE2 TYR A 43 -5.456 -14.021 6.143 1.00 3.43 C ATOM 609 CZ TYR A 43 -6.384 -13.016 6.318 1.00 3.86 C ATOM 610 OH TYR A 43 -7.676 -13.331 6.672 1.00 4.92 O ATOM 0 H TYR A 43 -0.748 -11.430 2.650 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.217 -10.633 3.857 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -1.829 -12.966 4.930 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -1.821 -11.660 6.099 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.442 -10.352 5.651 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -3.438 -14.493 5.651 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -6.747 -10.912 6.282 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -5.742 -15.053 6.282 1.00 3.43 H new ATOM 0 HH TYR A 43 -7.765 -14.304 6.753 1.00 4.92 H new ATOM 620 N ILE A 44 -1.631 -9.279 5.673 1.00 1.56 N ATOM 621 CA ILE A 44 -0.851 -8.157 6.191 1.00 1.89 C ATOM 622 C ILE A 44 0.476 -8.641 6.779 1.00 2.05 C ATOM 623 O ILE A 44 0.492 -9.447 7.711 1.00 2.28 O ATOM 624 CB ILE A 44 -1.624 -7.370 7.278 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.033 -7.011 6.790 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.858 -6.113 7.671 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.116 -7.275 7.815 1.00 3.46 C ATOM 0 H ILE A 44 -2.406 -9.565 6.271 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.660 -7.493 5.348 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.720 -8.006 8.158 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.055 -5.957 6.514 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.252 -7.581 5.887 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.415 -5.572 8.436 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.120 -6.391 8.063 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.731 -5.476 6.796 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.085 -6.998 7.400 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.122 -8.334 8.074 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.922 -6.684 8.710 1.00 3.46 H new ATOM 639 N PRO A 45 1.612 -8.154 6.238 1.00 2.07 N ATOM 640 CA PRO A 45 2.950 -8.538 6.714 1.00 2.37 C ATOM 641 C PRO A 45 3.281 -7.944 8.084 1.00 2.75 C ATOM 642 O PRO A 45 2.539 -7.109 8.603 1.00 2.88 O ATOM 643 CB PRO A 45 3.883 -7.962 5.646 1.00 2.32 C ATOM 644 CG PRO A 45 3.135 -6.804 5.081 1.00 2.13 C ATOM 645 CD PRO A 45 1.683 -7.189 5.121 1.00 1.97 C ATOM 0 HA PRO A 45 3.038 -9.616 6.846 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.834 -7.648 6.077 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.110 -8.701 4.877 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.315 -5.901 5.664 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.455 -6.593 4.060 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.043 -6.324 5.297 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.361 -7.638 4.182 1.00 1.97 H new ATOM 653 N GLU A 46 4.404 -8.378 8.661 1.00 3.10 N ATOM 654 CA GLU A 46 4.838 -7.889 9.971 1.00 3.50 C ATOM 655 C GLU A 46 5.154 -6.389 9.926 1.00 3.03 C ATOM 656 O GLU A 46 4.847 -5.658 10.870 1.00 3.32 O ATOM 657 CB GLU A 46 6.064 -8.668 10.455 1.00 3.94 C ATOM 658 CG GLU A 46 5.773 -10.124 10.796 1.00 4.72 C ATOM 659 CD GLU A 46 6.019 -10.445 12.260 1.00 5.19 C ATOM 660 OE1 GLU A 46 7.197 -10.449 12.678 1.00 5.58 O ATOM 661 OE2 GLU A 46 5.035 -10.695 12.985 1.00 5.53 O ATOM 0 H GLU A 46 5.029 -9.067 8.242 1.00 3.10 H new ATOM 0 HA GLU A 46 4.018 -8.045 10.672 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.833 -8.632 9.684 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.473 -8.173 11.336 1.00 3.94 H new ATOM 0 HG2 GLU A 46 4.736 -10.350 10.548 1.00 4.72 H new ATOM 0 HG3 GLU A 46 6.397 -10.769 10.177 1.00 4.72 H new ATOM 668 N GLY A 47 5.762 -5.939 8.824 1.00 2.57 N ATOM 669 CA GLY A 47 6.101 -4.531 8.676 1.00 2.25 C ATOM 670 C GLY A 47 5.051 -3.760 7.893 1.00 1.99 C ATOM 671 O GLY A 47 3.856 -4.026 8.026 1.00 2.73 O ATOM 0 H GLY A 47 6.025 -6.526 8.033 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.216 -4.082 9.663 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.063 -4.443 8.172 1.00 2.25 H new ATOM 675 N GLN A 48 5.497 -2.806 7.075 1.00 1.64 N ATOM 676 CA GLN A 48 4.582 -1.998 6.266 1.00 2.18 C ATOM 677 C GLN A 48 4.283 -2.695 4.931 1.00 1.91 C ATOM 678 O GLN A 48 4.396 -3.918 4.827 1.00 1.93 O ATOM 679 CB GLN A 48 5.187 -0.605 6.031 1.00 2.91 C ATOM 680 CG GLN A 48 4.176 0.530 6.141 1.00 3.68 C ATOM 681 CD GLN A 48 4.796 1.826 6.634 1.00 4.64 C ATOM 682 OE1 GLN A 48 5.288 1.903 7.761 1.00 5.09 O ATOM 683 NE2 GLN A 48 4.777 2.854 5.791 1.00 5.34 N ATOM 0 H GLN A 48 6.483 -2.574 6.955 1.00 1.64 H new ATOM 0 HA GLN A 48 3.640 -1.885 6.803 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.986 -0.439 6.754 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.642 -0.579 5.041 1.00 2.91 H new ATOM 0 HG2 GLN A 48 3.719 0.699 5.166 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.377 0.234 6.820 1.00 3.68 H new ATOM 0 HE21 GLN A 48 4.360 2.748 4.866 1.00 5.34 H new ATOM 0 HE22 GLN A 48 5.180 3.749 6.069 1.00 5.34 H new ATOM 692 N TRP A 49 3.904 -1.918 3.911 1.00 2.10 N ATOM 693 CA TRP A 49 3.597 -2.472 2.598 1.00 1.86 C ATOM 694 C TRP A 49 4.621 -2.023 1.556 1.00 1.50 C ATOM 695 O TRP A 49 5.046 -0.867 1.552 1.00 1.57 O ATOM 696 CB TRP A 49 2.195 -2.048 2.153 1.00 2.07 C ATOM 697 CG TRP A 49 1.728 -2.772 0.931 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.484 -4.107 0.827 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.466 -2.210 -0.360 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.084 -4.415 -0.450 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.067 -3.267 -1.198 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.532 -0.918 -0.892 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.731 -3.072 -2.535 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.199 -0.727 -2.220 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.806 -1.800 -3.028 1.00 1.26 C ATOM 0 H TRP A 49 3.804 -0.905 3.974 1.00 2.10 H new ATOM 0 HA TRP A 49 3.637 -3.558 2.680 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.492 -2.227 2.966 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.190 -0.976 1.958 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.590 -4.820 1.631 1.00 1.75 H new ATOM 0 HE1 TRP A 49 0.839 -5.346 -0.787 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.838 -0.085 -0.276 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.422 -3.897 -3.160 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.243 0.267 -2.641 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.557 -1.619 -4.063 1.00 1.26 H new ATOM 716 N LEU A 50 4.996 -2.942 0.667 1.00 1.29 N ATOM 717 CA LEU A 50 5.951 -2.646 -0.398 1.00 1.10 C ATOM 718 C LEU A 50 5.385 -3.095 -1.742 1.00 1.01 C ATOM 719 O LEU A 50 5.292 -4.293 -2.011 1.00 1.05 O ATOM 720 CB LEU A 50 7.296 -3.347 -0.147 1.00 1.13 C ATOM 721 CG LEU A 50 8.210 -2.691 0.898 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.501 -1.244 0.526 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.592 -2.777 2.289 1.00 2.25 C ATOM 0 H LEU A 50 4.651 -3.902 0.664 1.00 1.29 H new ATOM 0 HA LEU A 50 6.120 -1.569 -0.411 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.097 -4.372 0.166 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.837 -3.401 -1.092 1.00 1.13 H new ATOM 0 HG LEU A 50 9.154 -3.236 0.913 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.150 -0.798 1.280 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.996 -1.210 -0.445 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.566 -0.686 0.476 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.257 -2.306 3.012 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.630 -2.264 2.292 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.446 -3.823 2.558 1.00 2.25 H new ATOM 735 N CYS A 51 5.013 -2.129 -2.584 1.00 1.04 N ATOM 736 CA CYS A 51 4.460 -2.430 -3.905 1.00 1.10 C ATOM 737 C CYS A 51 5.442 -3.281 -4.724 1.00 1.15 C ATOM 738 O CYS A 51 6.579 -3.508 -4.303 1.00 1.15 O ATOM 739 CB CYS A 51 4.116 -1.129 -4.647 1.00 1.28 C ATOM 740 SG CYS A 51 5.555 -0.090 -5.060 1.00 2.02 S ATOM 0 H CYS A 51 5.085 -1.133 -2.375 1.00 1.04 H new ATOM 0 HA CYS A 51 3.544 -3.006 -3.774 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.589 -1.379 -5.568 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.428 -0.547 -4.034 1.00 1.28 H new ATOM 0 HG CYS A 51 5.394 1.096 -4.552 1.00 2.02 H new ATOM 745 N ARG A 52 4.997 -3.768 -5.883 1.00 1.26 N ATOM 746 CA ARG A 52 5.845 -4.609 -6.739 1.00 1.42 C ATOM 747 C ARG A 52 7.161 -3.918 -7.109 1.00 1.50 C ATOM 748 O ARG A 52 8.180 -4.583 -7.294 1.00 1.61 O ATOM 749 CB ARG A 52 5.097 -5.011 -8.014 1.00 1.61 C ATOM 750 CG ARG A 52 4.034 -6.074 -7.789 1.00 1.88 C ATOM 751 CD ARG A 52 3.772 -6.880 -9.054 1.00 2.15 C ATOM 752 NE ARG A 52 3.349 -8.249 -8.759 1.00 2.66 N ATOM 753 CZ ARG A 52 4.158 -9.193 -8.268 1.00 3.21 C ATOM 754 NH1 ARG A 52 5.432 -8.917 -7.997 1.00 3.46 N ATOM 755 NH2 ARG A 52 3.691 -10.417 -8.046 1.00 4.03 N ATOM 0 H ARG A 52 4.061 -3.598 -6.252 1.00 1.26 H new ATOM 0 HA ARG A 52 6.087 -5.502 -6.163 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.628 -4.126 -8.444 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.816 -5.378 -8.746 1.00 1.61 H new ATOM 0 HG2 ARG A 52 4.351 -6.743 -6.989 1.00 1.88 H new ATOM 0 HG3 ARG A 52 3.109 -5.601 -7.460 1.00 1.88 H new ATOM 0 HD2 ARG A 52 3.003 -6.384 -9.646 1.00 2.15 H new ATOM 0 HD3 ARG A 52 4.677 -6.904 -9.661 1.00 2.15 H new ATOM 0 HE ARG A 52 2.377 -8.499 -8.939 1.00 2.66 H new ATOM 0 HH11 ARG A 52 5.797 -7.979 -8.164 1.00 3.46 H new ATOM 0 HH12 ARG A 52 6.043 -9.643 -7.622 1.00 3.46 H new ATOM 0 HH21 ARG A 52 2.716 -10.636 -8.250 1.00 4.03 H new ATOM 0 HH22 ARG A 52 4.308 -11.138 -7.671 1.00 4.03 H new ATOM 769 N HIS A 53 7.143 -2.587 -7.196 1.00 1.54 N ATOM 770 CA HIS A 53 8.345 -1.818 -7.522 1.00 1.68 C ATOM 771 C HIS A 53 9.134 -1.529 -6.255 1.00 1.52 C ATOM 772 O HIS A 53 10.357 -1.381 -6.282 1.00 1.58 O ATOM 773 CB HIS A 53 7.978 -0.506 -8.220 1.00 1.89 C ATOM 774 CG HIS A 53 7.605 -0.676 -9.660 1.00 2.25 C ATOM 775 ND1 HIS A 53 6.866 0.252 -10.362 1.00 2.70 N ATOM 776 CD2 HIS A 53 7.875 -1.676 -10.534 1.00 2.82 C ATOM 777 CE1 HIS A 53 6.696 -0.170 -11.604 1.00 3.10 C ATOM 778 NE2 HIS A 53 7.301 -1.336 -11.732 1.00 3.17 N ATOM 0 H HIS A 53 6.309 -2.019 -7.045 1.00 1.54 H new ATOM 0 HA HIS A 53 8.959 -2.409 -8.202 1.00 1.68 H new ATOM 0 HB2 HIS A 53 7.146 -0.043 -7.690 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.822 0.181 -8.151 1.00 1.89 H new ATOM 0 HD2 HIS A 53 8.438 -2.574 -10.326 1.00 2.82 H new ATOM 0 HE1 HIS A 53 6.155 0.350 -12.380 1.00 3.10 H new ATOM 0 HE2 HIS A 53 7.336 -1.894 -12.585 1.00 3.17 H new ATOM 787 N CYS A 54 8.406 -1.455 -5.149 1.00 1.39 N ATOM 788 CA CYS A 54 8.977 -1.191 -3.849 1.00 1.32 C ATOM 789 C CYS A 54 9.852 -2.357 -3.404 1.00 1.19 C ATOM 790 O CYS A 54 11.042 -2.185 -3.132 1.00 1.24 O ATOM 791 CB CYS A 54 7.833 -0.978 -2.864 1.00 1.39 C ATOM 792 SG CYS A 54 7.759 0.681 -2.126 1.00 1.89 S ATOM 0 H CYS A 54 7.394 -1.579 -5.136 1.00 1.39 H new ATOM 0 HA CYS A 54 9.606 -0.302 -3.891 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.891 -1.175 -3.376 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.920 -1.713 -2.063 1.00 1.39 H new ATOM 0 HG CYS A 54 6.517 1.031 -1.969 1.00 1.89 H new