USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 Single : A 5 GLN : amide:sc= 0.652 K(o=0.65,f=-0.031) USER MOD Single : A 8 THR OG1 : rot 176:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00477 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0314 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0369 K(o=-0.037,f=-0.6) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 19 TYR OH : rot 150:sc= 0 USER MOD Single : B 5 HIS : no HE2:sc= 0.0245 K(o=0.024,f=-0.48) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.478 0.944 -4.312 1.00 0.00 N ATOM 11 CA ILE A 2 4.536 0.393 -5.190 1.00 0.00 C ATOM 12 C ILE A 2 5.352 1.489 -5.896 1.00 0.00 C ATOM 13 O ILE A 2 6.576 1.395 -5.981 1.00 0.00 O ATOM 14 CB ILE A 2 3.927 -0.615 -6.192 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.983 -1.310 -7.070 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.922 0.043 -7.148 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.848 -2.358 -6.396 1.00 0.00 C ATOM 0 HA ILE A 2 5.246 -0.139 -4.557 1.00 0.00 H new ATOM 0 HB ILE A 2 3.431 -1.348 -5.556 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.471 -1.780 -7.910 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.638 -0.544 -7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.524 -0.708 -7.831 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.106 0.480 -6.573 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.422 0.825 -7.720 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.550 -2.771 -7.120 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.401 -1.901 -5.576 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.216 -3.156 -6.007 1.00 0.00 H new ATOM 29 N VAL A 3 4.698 2.555 -6.360 1.00 0.00 N ATOM 30 CA VAL A 3 5.336 3.662 -7.103 1.00 0.00 C ATOM 31 C VAL A 3 6.328 4.420 -6.214 1.00 0.00 C ATOM 32 O VAL A 3 7.423 4.768 -6.652 1.00 0.00 O ATOM 33 CB VAL A 3 4.259 4.611 -7.667 1.00 0.00 C ATOM 34 CG1 VAL A 3 4.856 5.662 -8.610 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.184 3.847 -8.459 1.00 0.00 C ATOM 0 H VAL A 3 3.694 2.683 -6.232 1.00 0.00 H new ATOM 0 HA VAL A 3 5.898 3.242 -7.937 1.00 0.00 H new ATOM 0 HB VAL A 3 3.816 5.096 -6.797 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.062 6.309 -8.984 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.588 6.262 -8.069 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.343 5.164 -9.448 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.444 4.551 -8.840 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.650 3.324 -9.294 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.695 3.125 -7.805 1.00 0.00 H new ATOM 45 N GLU A 4 5.984 4.580 -4.936 1.00 0.00 N ATOM 46 CA GLU A 4 6.778 5.269 -3.906 1.00 0.00 C ATOM 47 C GLU A 4 7.927 4.408 -3.341 1.00 0.00 C ATOM 48 O GLU A 4 8.612 4.819 -2.400 1.00 0.00 O ATOM 49 CB GLU A 4 5.846 5.728 -2.771 1.00 0.00 C ATOM 50 CG GLU A 4 4.686 6.631 -3.226 1.00 0.00 C ATOM 51 CD GLU A 4 3.693 6.860 -2.070 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.007 5.882 -1.679 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.593 8.002 -1.556 1.00 0.00 O ATOM 0 H GLU A 4 5.104 4.218 -4.569 1.00 0.00 H new ATOM 0 HA GLU A 4 7.251 6.128 -4.383 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.433 4.848 -2.278 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.436 6.263 -2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.077 7.588 -3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.171 6.173 -4.070 1.00 0.00 H new ATOM 60 N GLN A 5 8.133 3.203 -3.883 1.00 0.00 N ATOM 61 CA GLN A 5 9.248 2.305 -3.553 1.00 0.00 C ATOM 62 C GLN A 5 10.056 1.920 -4.795 1.00 0.00 C ATOM 63 O GLN A 5 11.280 1.957 -4.748 1.00 0.00 O ATOM 64 CB GLN A 5 8.720 1.054 -2.828 1.00 0.00 C ATOM 65 CG GLN A 5 8.148 1.329 -1.426 1.00 0.00 C ATOM 66 CD GLN A 5 9.207 1.763 -0.414 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.774 0.957 0.314 1.00 0.00 O ATOM 68 NE2 GLN A 5 9.529 3.034 -0.325 1.00 0.00 N ATOM 0 H GLN A 5 7.508 2.812 -4.587 1.00 0.00 H new ATOM 0 HA GLN A 5 9.925 2.839 -2.887 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.944 0.594 -3.440 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.530 0.329 -2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.386 2.105 -1.498 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.654 0.429 -1.060 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.068 3.720 -0.923 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.240 3.334 0.342 1.00 0.00 H new ATOM 77 N CYS A 6 9.396 1.575 -5.904 1.00 0.00 N ATOM 78 CA CYS A 6 10.043 1.109 -7.132 1.00 0.00 C ATOM 79 C CYS A 6 10.354 2.224 -8.143 1.00 0.00 C ATOM 80 O CYS A 6 11.421 2.196 -8.754 1.00 0.00 O ATOM 81 CB CYS A 6 9.182 0.007 -7.768 1.00 0.00 C ATOM 82 SG CYS A 6 9.186 -1.587 -6.904 1.00 0.00 S ATOM 0 H CYS A 6 8.379 1.613 -5.974 1.00 0.00 H new ATOM 0 HA CYS A 6 11.017 0.711 -6.848 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.154 0.364 -7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.525 -0.153 -8.790 1.00 0.00 H new ATOM 87 N CYS A 7 9.468 3.210 -8.333 1.00 0.00 N ATOM 88 CA CYS A 7 9.692 4.274 -9.324 1.00 0.00 C ATOM 89 C CYS A 7 10.612 5.371 -8.758 1.00 0.00 C ATOM 90 O CYS A 7 11.609 5.750 -9.379 1.00 0.00 O ATOM 91 CB CYS A 7 8.344 4.830 -9.808 1.00 0.00 C ATOM 92 SG CYS A 7 8.457 5.936 -11.241 1.00 0.00 S ATOM 0 H CYS A 7 8.592 3.294 -7.817 1.00 0.00 H new ATOM 0 HA CYS A 7 10.207 3.856 -10.189 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.690 3.995 -10.060 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.871 5.368 -8.986 1.00 0.00 H new ATOM 97 N THR A 8 10.310 5.845 -7.545 1.00 0.00 N ATOM 98 CA THR A 8 11.029 6.952 -6.882 1.00 0.00 C ATOM 99 C THR A 8 12.325 6.526 -6.176 1.00 0.00 C ATOM 100 O THR A 8 13.156 7.380 -5.855 1.00 0.00 O ATOM 101 CB THR A 8 10.127 7.654 -5.857 1.00 0.00 C ATOM 102 OG1 THR A 8 9.719 6.730 -4.870 1.00 0.00 O ATOM 103 CG2 THR A 8 8.867 8.250 -6.485 1.00 0.00 C ATOM 0 H THR A 8 9.547 5.468 -6.982 1.00 0.00 H new ATOM 0 HA THR A 8 11.304 7.630 -7.690 1.00 0.00 H new ATOM 0 HB THR A 8 10.718 8.465 -5.431 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.199 7.195 -4.182 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.269 8.733 -5.712 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.149 8.986 -7.238 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.284 7.457 -6.953 1.00 0.00 H new ATOM 111 N SER A 9 12.515 5.225 -5.932 1.00 0.00 N ATOM 112 CA SER A 9 13.645 4.657 -5.180 1.00 0.00 C ATOM 113 C SER A 9 14.001 3.240 -5.669 1.00 0.00 C ATOM 114 O SER A 9 13.439 2.737 -6.645 1.00 0.00 O ATOM 115 CB SER A 9 13.290 4.659 -3.683 1.00 0.00 C ATOM 116 OG SER A 9 14.461 4.516 -2.890 1.00 0.00 O ATOM 0 H SER A 9 11.865 4.512 -6.263 1.00 0.00 H new ATOM 0 HA SER A 9 14.530 5.271 -5.347 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.782 5.588 -3.426 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.597 3.846 -3.467 1.00 0.00 H new ATOM 0 HG SER A 9 14.216 4.521 -1.941 1.00 0.00 H new ATOM 122 N ILE A 10 14.948 2.580 -4.999 1.00 0.00 N ATOM 123 CA ILE A 10 15.259 1.158 -5.195 1.00 0.00 C ATOM 124 C ILE A 10 14.226 0.290 -4.453 1.00 0.00 C ATOM 125 O ILE A 10 13.885 0.568 -3.298 1.00 0.00 O ATOM 126 CB ILE A 10 16.717 0.865 -4.755 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.672 1.456 -5.815 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.954 -0.643 -4.562 1.00 0.00 C ATOM 129 CD1 ILE A 10 19.165 1.301 -5.496 1.00 0.00 C ATOM 0 H ILE A 10 15.532 3.025 -4.291 1.00 0.00 H new ATOM 0 HA ILE A 10 15.191 0.904 -6.253 1.00 0.00 H new ATOM 0 HB ILE A 10 16.909 1.332 -3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.468 0.978 -6.773 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.449 2.516 -5.934 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.986 -0.813 -4.254 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.279 -1.022 -3.795 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.765 -1.164 -5.501 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.756 1.746 -6.297 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.390 1.804 -4.556 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.410 0.243 -5.409 1.00 0.00 H new ATOM 141 N CYS A 11 13.787 -0.806 -5.087 1.00 0.00 N ATOM 142 CA CYS A 11 12.927 -1.819 -4.471 1.00 0.00 C ATOM 143 C CYS A 11 13.443 -3.248 -4.707 1.00 0.00 C ATOM 144 O CYS A 11 14.207 -3.509 -5.642 1.00 0.00 O ATOM 145 CB CYS A 11 11.483 -1.637 -4.957 1.00 0.00 C ATOM 146 SG CYS A 11 11.148 -2.099 -6.679 1.00 0.00 S ATOM 0 H CYS A 11 14.024 -1.014 -6.057 1.00 0.00 H new ATOM 0 HA CYS A 11 12.949 -1.674 -3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.829 -2.224 -4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.207 -0.591 -4.824 1.00 0.00 H new ATOM 151 N SER A 12 12.990 -4.187 -3.874 1.00 0.00 N ATOM 152 CA SER A 12 13.344 -5.613 -3.929 1.00 0.00 C ATOM 153 C SER A 12 12.107 -6.511 -3.816 1.00 0.00 C ATOM 154 O SER A 12 11.011 -6.038 -3.504 1.00 0.00 O ATOM 155 CB SER A 12 14.346 -5.947 -2.815 1.00 0.00 C ATOM 156 OG SER A 12 14.956 -7.195 -3.087 1.00 0.00 O ATOM 0 H SER A 12 12.344 -3.971 -3.115 1.00 0.00 H new ATOM 0 HA SER A 12 13.802 -5.806 -4.899 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.104 -5.167 -2.747 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.837 -5.981 -1.852 1.00 0.00 H new ATOM 0 HG SER A 12 15.597 -7.408 -2.377 1.00 0.00 H new ATOM 162 N LEU A 13 12.298 -7.818 -4.010 1.00 0.00 N ATOM 163 CA LEU A 13 11.311 -8.887 -3.820 1.00 0.00 C ATOM 164 C LEU A 13 10.579 -8.744 -2.471 1.00 0.00 C ATOM 165 O LEU A 13 9.361 -8.907 -2.402 1.00 0.00 O ATOM 166 CB LEU A 13 12.025 -10.255 -3.887 1.00 0.00 C ATOM 167 CG LEU A 13 12.585 -10.666 -5.267 1.00 0.00 C ATOM 168 CD1 LEU A 13 13.848 -9.901 -5.680 1.00 0.00 C ATOM 169 CD2 LEU A 13 12.940 -12.154 -5.241 1.00 0.00 C ATOM 0 H LEU A 13 13.198 -8.181 -4.322 1.00 0.00 H new ATOM 0 HA LEU A 13 10.566 -8.814 -4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.848 -10.247 -3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.325 -11.023 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 13 11.803 -10.432 -5.990 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.179 -10.247 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.628 -8.834 -5.727 1.00 0.00 H new ATOM 0 HD13 LEU A 13 14.636 -10.077 -4.948 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.336 -12.451 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.691 -12.335 -4.472 1.00 0.00 H new ATOM 0 HD23 LEU A 13 12.046 -12.737 -5.020 1.00 0.00 H new ATOM 181 N TYR A 14 11.306 -8.348 -1.418 1.00 0.00 N ATOM 182 CA TYR A 14 10.782 -8.191 -0.053 1.00 0.00 C ATOM 183 C TYR A 14 9.787 -7.027 0.103 1.00 0.00 C ATOM 184 O TYR A 14 9.012 -7.005 1.061 1.00 0.00 O ATOM 185 CB TYR A 14 11.963 -8.044 0.918 1.00 0.00 C ATOM 186 CG TYR A 14 12.955 -9.194 0.854 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.619 -10.437 1.426 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.195 -9.029 0.205 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.523 -11.516 1.353 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.101 -10.107 0.125 1.00 0.00 C ATOM 191 CZ TYR A 14 14.765 -11.353 0.702 1.00 0.00 C ATOM 192 OH TYR A 14 15.637 -12.399 0.647 1.00 0.00 O ATOM 0 H TYR A 14 12.298 -8.122 -1.492 1.00 0.00 H new ATOM 0 HA TYR A 14 10.207 -9.087 0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.486 -7.113 0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.578 -7.964 1.935 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.667 -10.563 1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.452 -8.075 -0.232 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.266 -12.467 1.795 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.049 -9.981 -0.376 1.00 0.00 H new ATOM 0 HH TYR A 14 16.445 -12.126 0.164 1.00 0.00 H new ATOM 202 N GLN A 15 9.777 -6.076 -0.842 1.00 0.00 N ATOM 203 CA GLN A 15 8.754 -5.028 -0.958 1.00 0.00 C ATOM 204 C GLN A 15 7.703 -5.393 -2.017 1.00 0.00 C ATOM 205 O GLN A 15 6.510 -5.200 -1.786 1.00 0.00 O ATOM 206 CB GLN A 15 9.406 -3.672 -1.281 1.00 0.00 C ATOM 207 CG GLN A 15 10.343 -3.155 -0.174 1.00 0.00 C ATOM 208 CD GLN A 15 9.653 -2.840 1.154 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.439 -2.756 1.280 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.411 -2.643 2.209 1.00 0.00 N ATOM 0 H GLN A 15 10.496 -6.013 -1.563 1.00 0.00 H new ATOM 0 HA GLN A 15 8.244 -4.946 0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.970 -3.762 -2.209 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.622 -2.935 -1.455 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.119 -3.900 0.003 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.842 -2.254 -0.531 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.426 -2.708 2.127 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.985 -2.425 3.110 1.00 0.00 H new ATOM 219 N LEU A 16 8.119 -5.972 -3.149 1.00 0.00 N ATOM 220 CA LEU A 16 7.243 -6.378 -4.254 1.00 0.00 C ATOM 221 C LEU A 16 6.128 -7.345 -3.802 1.00 0.00 C ATOM 222 O LEU A 16 4.975 -7.169 -4.192 1.00 0.00 O ATOM 223 CB LEU A 16 8.128 -6.984 -5.363 1.00 0.00 C ATOM 224 CG LEU A 16 8.913 -5.954 -6.199 1.00 0.00 C ATOM 225 CD1 LEU A 16 10.003 -6.623 -7.039 1.00 0.00 C ATOM 226 CD2 LEU A 16 8.001 -5.235 -7.185 1.00 0.00 C ATOM 0 H LEU A 16 9.102 -6.177 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 16 6.716 -5.505 -4.639 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.836 -7.675 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.497 -7.569 -6.032 1.00 0.00 H new ATOM 0 HG LEU A 16 9.347 -5.258 -5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.535 -5.866 -7.615 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.704 -7.138 -6.382 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.548 -7.343 -7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.583 -4.515 -7.760 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.552 -5.962 -7.862 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.215 -4.713 -6.639 1.00 0.00 H new ATOM 238 N GLU A 17 6.415 -8.303 -2.912 1.00 0.00 N ATOM 239 CA GLU A 17 5.402 -9.213 -2.351 1.00 0.00 C ATOM 240 C GLU A 17 4.287 -8.531 -1.532 1.00 0.00 C ATOM 241 O GLU A 17 3.236 -9.138 -1.307 1.00 0.00 O ATOM 242 CB GLU A 17 6.084 -10.289 -1.490 1.00 0.00 C ATOM 243 CG GLU A 17 6.825 -11.312 -2.359 1.00 0.00 C ATOM 244 CD GLU A 17 7.276 -12.529 -1.531 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.469 -13.473 -1.345 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.437 -12.557 -1.048 1.00 0.00 O ATOM 0 H GLU A 17 7.357 -8.471 -2.558 1.00 0.00 H new ATOM 0 HA GLU A 17 4.904 -9.652 -3.216 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.786 -9.817 -0.803 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.337 -10.799 -0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.175 -11.642 -3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.694 -10.840 -2.819 1.00 0.00 H new ATOM 253 N ASN A 18 4.454 -7.267 -1.116 1.00 0.00 N ATOM 254 CA ASN A 18 3.434 -6.527 -0.355 1.00 0.00 C ATOM 255 C ASN A 18 2.275 -6.000 -1.231 1.00 0.00 C ATOM 256 O ASN A 18 1.290 -5.494 -0.688 1.00 0.00 O ATOM 257 CB ASN A 18 4.108 -5.387 0.435 1.00 0.00 C ATOM 258 CG ASN A 18 5.150 -5.862 1.435 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.086 -6.957 1.980 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.134 -5.050 1.747 1.00 0.00 N ATOM 0 H ASN A 18 5.301 -6.728 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 18 2.972 -7.229 0.339 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.580 -4.701 -0.268 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.341 -4.823 0.965 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.831 -5.335 2.435 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.201 -4.135 1.302 1.00 0.00 H new ATOM 267 N TYR A 19 2.373 -6.125 -2.560 1.00 0.00 N ATOM 268 CA TYR A 19 1.425 -5.529 -3.519 1.00 0.00 C ATOM 269 C TYR A 19 0.639 -6.559 -4.348 1.00 0.00 C ATOM 270 O TYR A 19 -0.111 -6.176 -5.248 1.00 0.00 O ATOM 271 CB TYR A 19 2.168 -4.506 -4.395 1.00 0.00 C ATOM 272 CG TYR A 19 2.980 -3.497 -3.612 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.347 -2.569 -2.763 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.380 -3.514 -3.714 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.125 -1.666 -2.009 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.158 -2.584 -3.000 1.00 0.00 C ATOM 277 CZ TYR A 19 4.531 -1.670 -2.128 1.00 0.00 C ATOM 278 OH TYR A 19 5.287 -0.797 -1.414 1.00 0.00 O ATOM 0 H TYR A 19 3.123 -6.650 -3.010 1.00 0.00 H new ATOM 0 HA TYR A 19 0.654 -5.016 -2.945 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.831 -5.040 -5.076 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.442 -3.974 -5.009 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.270 -2.549 -2.689 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.863 -4.246 -4.345 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.643 -0.970 -1.339 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.231 -2.570 -3.119 1.00 0.00 H new ATOM 0 HH TYR A 19 6.161 -1.198 -1.227 1.00 0.00 H new ATOM 288 N CYS A 20 0.768 -7.860 -4.054 1.00 0.00 N ATOM 289 CA CYS A 20 -0.013 -8.915 -4.711 1.00 0.00 C ATOM 290 C CYS A 20 -1.500 -8.870 -4.295 1.00 0.00 C ATOM 291 O CYS A 20 -1.832 -8.428 -3.188 1.00 0.00 O ATOM 292 CB CYS A 20 0.618 -10.286 -4.446 1.00 0.00 C ATOM 293 SG CYS A 20 2.392 -10.390 -4.822 1.00 0.00 S ATOM 0 H CYS A 20 1.419 -8.211 -3.352 1.00 0.00 H new ATOM 0 HA CYS A 20 0.010 -8.738 -5.786 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.467 -10.544 -3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.091 -11.034 -5.038 1.00 0.00 H new ATOM 383 N HIS B 5 15.866 0.610 -9.606 1.00 0.00 N ATOM 384 CA HIS B 5 14.618 1.353 -9.855 1.00 0.00 C ATOM 385 C HIS B 5 13.832 0.652 -10.975 1.00 0.00 C ATOM 386 O HIS B 5 14.418 0.150 -11.938 1.00 0.00 O ATOM 387 CB HIS B 5 14.877 2.805 -10.295 1.00 0.00 C ATOM 388 CG HIS B 5 15.263 3.769 -9.208 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.636 4.961 -8.920 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.360 3.684 -8.398 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.351 5.592 -7.973 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.411 4.845 -7.614 1.00 0.00 N ATOM 0 HA HIS B 5 14.060 1.372 -8.919 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.668 2.800 -11.045 1.00 0.00 H new ATOM 0 HB3 HIS B 5 13.978 3.181 -10.783 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.778 5.305 -9.351 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.064 2.866 -8.367 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.109 6.560 -7.559 1.00 0.00 H new ATOM 400 N LEU B 6 12.502 0.663 -10.879 1.00 0.00 N ATOM 401 CA LEU B 6 11.572 0.113 -11.868 1.00 0.00 C ATOM 402 C LEU B 6 10.309 0.985 -11.932 1.00 0.00 C ATOM 403 O LEU B 6 9.655 1.199 -10.913 1.00 0.00 O ATOM 404 CB LEU B 6 11.183 -1.326 -11.479 1.00 0.00 C ATOM 405 CG LEU B 6 12.319 -2.362 -11.369 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.706 -3.639 -10.802 1.00 0.00 C ATOM 407 CD2 LEU B 6 12.941 -2.738 -12.715 1.00 0.00 C ATOM 0 H LEU B 6 12.023 1.072 -10.077 1.00 0.00 H new ATOM 0 HA LEU B 6 12.057 0.103 -12.844 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.668 -1.288 -10.519 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.464 -1.691 -12.213 1.00 0.00 H new ATOM 0 HG LEU B 6 13.101 -1.923 -10.750 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.478 -4.402 -10.707 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.277 -3.433 -9.821 1.00 0.00 H new ATOM 0 HD13 LEU B 6 10.924 -3.996 -11.472 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.733 -3.471 -12.558 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.175 -3.164 -13.363 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.359 -1.847 -13.184 1.00 0.00 H new ATOM 419 N CYS B 7 9.931 1.458 -13.119 1.00 0.00 N ATOM 420 CA CYS B 7 8.718 2.263 -13.313 1.00 0.00 C ATOM 421 C CYS B 7 7.967 1.871 -14.601 1.00 0.00 C ATOM 422 O CYS B 7 8.553 1.317 -15.534 1.00 0.00 O ATOM 423 CB CYS B 7 9.092 3.749 -13.262 1.00 0.00 C ATOM 424 SG CYS B 7 7.720 4.831 -12.790 1.00 0.00 S ATOM 0 H CYS B 7 10.457 1.295 -13.978 1.00 0.00 H new ATOM 0 HA CYS B 7 8.015 2.062 -12.505 1.00 0.00 H new ATOM 0 HB2 CYS B 7 9.910 3.884 -12.554 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.464 4.054 -14.240 1.00 0.00 H new ATOM 429 N GLY B 8 6.656 2.128 -14.639 1.00 0.00 N ATOM 430 CA GLY B 8 5.792 1.785 -15.780 1.00 0.00 C ATOM 431 C GLY B 8 5.789 0.280 -16.082 1.00 0.00 C ATOM 432 O GLY B 8 5.530 -0.535 -15.194 1.00 0.00 O ATOM 0 H GLY B 8 6.158 2.583 -13.874 1.00 0.00 H new ATOM 0 HA2 GLY B 8 4.773 2.113 -15.572 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.128 2.329 -16.663 1.00 0.00 H new ATOM 436 N SER B 9 6.124 -0.103 -17.317 1.00 0.00 N ATOM 437 CA SER B 9 6.174 -1.505 -17.768 1.00 0.00 C ATOM 438 C SER B 9 7.150 -2.368 -16.952 1.00 0.00 C ATOM 439 O SER B 9 6.891 -3.549 -16.727 1.00 0.00 O ATOM 440 CB SER B 9 6.583 -1.569 -19.241 1.00 0.00 C ATOM 441 OG SER B 9 5.721 -0.761 -20.034 1.00 0.00 O ATOM 0 H SER B 9 6.374 0.562 -18.049 1.00 0.00 H new ATOM 0 HA SER B 9 5.171 -1.907 -17.623 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.613 -1.231 -19.353 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.546 -2.601 -19.590 1.00 0.00 H new ATOM 0 HG SER B 9 5.997 -0.812 -20.973 1.00 0.00 H new ATOM 447 N HIS B 10 8.241 -1.777 -16.458 1.00 0.00 N ATOM 448 CA HIS B 10 9.246 -2.482 -15.656 1.00 0.00 C ATOM 449 C HIS B 10 8.711 -2.838 -14.261 1.00 0.00 C ATOM 450 O HIS B 10 8.987 -3.920 -13.742 1.00 0.00 O ATOM 451 CB HIS B 10 10.494 -1.602 -15.524 1.00 0.00 C ATOM 452 CG HIS B 10 11.256 -1.399 -16.805 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.366 -2.108 -17.203 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.015 -0.451 -17.763 1.00 0.00 C ATOM 455 CE1 HIS B 10 12.798 -1.594 -18.366 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.002 -0.580 -18.755 1.00 0.00 N ATOM 0 H HIS B 10 8.454 -0.790 -16.604 1.00 0.00 H new ATOM 0 HA HIS B 10 9.495 -3.414 -16.163 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.196 -0.628 -15.136 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.161 -2.049 -14.787 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.209 0.268 -17.757 1.00 0.00 H new ATOM 0 HE1 HIS B 10 13.662 -1.944 -18.912 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.097 -0.018 -19.601 1.00 0.00 H new ATOM 464 N LEU B 11 7.927 -1.930 -13.667 1.00 0.00 N ATOM 465 CA LEU B 11 7.316 -2.083 -12.348 1.00 0.00 C ATOM 466 C LEU B 11 6.284 -3.215 -12.356 1.00 0.00 C ATOM 467 O LEU B 11 6.321 -4.079 -11.482 1.00 0.00 O ATOM 468 CB LEU B 11 6.744 -0.708 -11.951 1.00 0.00 C ATOM 469 CG LEU B 11 5.959 -0.610 -10.629 1.00 0.00 C ATOM 470 CD1 LEU B 11 5.981 0.848 -10.157 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.488 -1.015 -10.781 1.00 0.00 C ATOM 0 H LEU B 11 7.695 -1.040 -14.109 1.00 0.00 H new ATOM 0 HA LEU B 11 8.044 -2.382 -11.594 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.573 -0.002 -11.901 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.089 -0.373 -12.755 1.00 0.00 H new ATOM 0 HG LEU B 11 6.434 -1.290 -9.921 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.429 0.936 -9.221 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.012 1.164 -10.001 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.517 1.482 -10.913 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.985 -0.926 -9.818 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.003 -0.360 -11.505 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.429 -2.047 -11.128 1.00 0.00 H new ATOM 483 N VAL B 12 5.403 -3.247 -13.363 1.00 0.00 N ATOM 484 CA VAL B 12 4.345 -4.261 -13.441 1.00 0.00 C ATOM 485 C VAL B 12 4.868 -5.642 -13.832 1.00 0.00 C ATOM 486 O VAL B 12 4.402 -6.636 -13.286 1.00 0.00 O ATOM 487 CB VAL B 12 3.184 -3.844 -14.360 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.470 -2.611 -13.791 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.585 -3.545 -15.809 1.00 0.00 C ATOM 0 H VAL B 12 5.402 -2.581 -14.136 1.00 0.00 H new ATOM 0 HA VAL B 12 3.954 -4.335 -12.426 1.00 0.00 H new ATOM 0 HB VAL B 12 2.526 -4.713 -14.387 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.651 -2.328 -14.452 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.075 -2.844 -12.802 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.177 -1.785 -13.714 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.701 -3.260 -16.380 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.307 -2.728 -15.826 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.033 -4.434 -16.253 1.00 0.00 H new ATOM 499 N GLU B 13 5.869 -5.723 -14.713 1.00 0.00 N ATOM 500 CA GLU B 13 6.473 -7.001 -15.114 1.00 0.00 C ATOM 501 C GLU B 13 7.197 -7.674 -13.936 1.00 0.00 C ATOM 502 O GLU B 13 6.997 -8.862 -13.676 1.00 0.00 O ATOM 503 CB GLU B 13 7.413 -6.774 -16.308 1.00 0.00 C ATOM 504 CG GLU B 13 8.009 -8.083 -16.846 1.00 0.00 C ATOM 505 CD GLU B 13 8.855 -7.819 -18.106 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.067 -7.519 -17.980 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.320 -7.919 -19.238 1.00 0.00 O ATOM 0 H GLU B 13 6.284 -4.910 -15.168 1.00 0.00 H new ATOM 0 HA GLU B 13 5.682 -7.684 -15.423 1.00 0.00 H new ATOM 0 HB2 GLU B 13 6.866 -6.273 -17.106 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.221 -6.107 -16.008 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.627 -8.550 -16.079 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.208 -8.784 -17.080 1.00 0.00 H new ATOM 514 N ALA B 14 7.986 -6.912 -13.174 1.00 0.00 N ATOM 515 CA ALA B 14 8.683 -7.410 -11.991 1.00 0.00 C ATOM 516 C ALA B 14 7.721 -7.802 -10.857 1.00 0.00 C ATOM 517 O ALA B 14 7.894 -8.843 -10.222 1.00 0.00 O ATOM 518 CB ALA B 14 9.645 -6.317 -11.530 1.00 0.00 C ATOM 0 H ALA B 14 8.159 -5.925 -13.364 1.00 0.00 H new ATOM 0 HA ALA B 14 9.221 -8.322 -12.252 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.184 -6.656 -10.645 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.356 -6.098 -12.327 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.082 -5.415 -11.288 1.00 0.00 H new ATOM 524 N LEU B 15 6.675 -7.002 -10.615 1.00 0.00 N ATOM 525 CA LEU B 15 5.662 -7.283 -9.603 1.00 0.00 C ATOM 526 C LEU B 15 4.831 -8.529 -9.966 1.00 0.00 C ATOM 527 O LEU B 15 4.627 -9.393 -9.119 1.00 0.00 O ATOM 528 CB LEU B 15 4.849 -5.990 -9.422 1.00 0.00 C ATOM 529 CG LEU B 15 3.646 -6.085 -8.486 1.00 0.00 C ATOM 530 CD1 LEU B 15 4.007 -6.604 -7.098 1.00 0.00 C ATOM 531 CD2 LEU B 15 3.024 -4.697 -8.327 1.00 0.00 C ATOM 0 H LEU B 15 6.511 -6.134 -11.124 1.00 0.00 H new ATOM 0 HA LEU B 15 6.104 -7.549 -8.643 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.516 -5.214 -9.047 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.498 -5.664 -10.401 1.00 0.00 H new ATOM 0 HG LEU B 15 2.951 -6.793 -8.937 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.109 -6.648 -6.481 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.438 -7.602 -7.183 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.732 -5.934 -6.636 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.164 -4.758 -7.660 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.762 -4.014 -7.907 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.702 -4.329 -9.301 1.00 0.00 H new ATOM 543 N TYR B 16 4.450 -8.698 -11.235 1.00 0.00 N ATOM 544 CA TYR B 16 3.753 -9.893 -11.732 1.00 0.00 C ATOM 545 C TYR B 16 4.624 -11.157 -11.649 1.00 0.00 C ATOM 546 O TYR B 16 4.132 -12.221 -11.270 1.00 0.00 O ATOM 547 CB TYR B 16 3.304 -9.628 -13.177 1.00 0.00 C ATOM 548 CG TYR B 16 2.413 -10.708 -13.757 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.025 -10.672 -13.520 1.00 0.00 C ATOM 550 CD2 TYR B 16 2.971 -11.742 -14.537 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.188 -11.662 -14.074 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.137 -12.734 -15.089 1.00 0.00 C ATOM 553 CZ TYR B 16 0.741 -12.690 -14.868 1.00 0.00 C ATOM 554 OH TYR B 16 -0.076 -13.630 -15.411 1.00 0.00 O ATOM 0 H TYR B 16 4.618 -7.999 -11.959 1.00 0.00 H new ATOM 0 HA TYR B 16 2.887 -10.082 -11.097 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.773 -8.677 -13.212 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.187 -9.524 -13.807 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.602 -9.885 -12.913 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.036 -11.773 -14.711 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.876 -11.634 -13.891 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.564 -13.529 -15.682 1.00 0.00 H new ATOM 0 HH TYR B 16 0.458 -14.267 -15.931 1.00 0.00 H new ATOM 564 N LEU B 17 5.927 -11.038 -11.921 1.00 0.00 N ATOM 565 CA LEU B 17 6.917 -12.109 -11.764 1.00 0.00 C ATOM 566 C LEU B 17 7.078 -12.528 -10.291 1.00 0.00 C ATOM 567 O LEU B 17 7.120 -13.723 -9.994 1.00 0.00 O ATOM 568 CB LEU B 17 8.233 -11.628 -12.415 1.00 0.00 C ATOM 569 CG LEU B 17 9.424 -12.608 -12.477 1.00 0.00 C ATOM 570 CD1 LEU B 17 10.220 -12.697 -11.172 1.00 0.00 C ATOM 571 CD2 LEU B 17 9.037 -14.014 -12.941 1.00 0.00 C ATOM 0 H LEU B 17 6.334 -10.169 -12.266 1.00 0.00 H new ATOM 0 HA LEU B 17 6.585 -13.016 -12.269 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.005 -11.318 -13.435 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.563 -10.739 -11.878 1.00 0.00 H new ATOM 0 HG LEU B 17 10.073 -12.168 -13.235 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.040 -13.405 -11.293 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.622 -11.715 -10.923 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.565 -13.035 -10.369 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.924 -14.648 -12.960 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.305 -14.436 -12.253 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.607 -13.962 -13.941 1.00 0.00 H new ATOM 583 N VAL B 18 7.097 -11.566 -9.364 1.00 0.00 N ATOM 584 CA VAL B 18 7.271 -11.835 -7.923 1.00 0.00 C ATOM 585 C VAL B 18 5.986 -12.360 -7.280 1.00 0.00 C ATOM 586 O VAL B 18 6.051 -13.247 -6.426 1.00 0.00 O ATOM 587 CB VAL B 18 7.842 -10.598 -7.202 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.789 -10.711 -5.674 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.317 -10.421 -7.592 1.00 0.00 C ATOM 0 H VAL B 18 6.993 -10.576 -9.586 1.00 0.00 H new ATOM 0 HA VAL B 18 8.003 -12.635 -7.813 1.00 0.00 H new ATOM 0 HB VAL B 18 7.225 -9.753 -7.507 1.00 0.00 H new ATOM 0 HG11 VAL B 18 8.206 -9.808 -5.228 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.754 -10.830 -5.354 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.370 -11.576 -5.353 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.725 -9.547 -7.084 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.880 -11.307 -7.298 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.394 -10.283 -8.670 1.00 0.00 H new ATOM 599 N CYS B 19 4.812 -11.899 -7.728 1.00 0.00 N ATOM 600 CA CYS B 19 3.531 -12.484 -7.329 1.00 0.00 C ATOM 601 C CYS B 19 3.296 -13.870 -7.968 1.00 0.00 C ATOM 602 O CYS B 19 2.614 -14.710 -7.383 1.00 0.00 O ATOM 603 CB CYS B 19 2.407 -11.496 -7.667 1.00 0.00 C ATOM 604 SG CYS B 19 2.508 -9.910 -6.798 1.00 0.00 S ATOM 0 H CYS B 19 4.726 -11.114 -8.374 1.00 0.00 H new ATOM 0 HA CYS B 19 3.542 -12.657 -6.253 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.417 -11.308 -8.741 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.450 -11.962 -7.434 1.00 0.00 H new ATOM 609 N GLY B 20 3.886 -14.128 -9.140 1.00 0.00 N ATOM 610 CA GLY B 20 3.861 -15.416 -9.838 1.00 0.00 C ATOM 611 C GLY B 20 2.483 -15.769 -10.397 1.00 0.00 C ATOM 612 O GLY B 20 1.869 -16.750 -9.983 1.00 0.00 O ATOM 0 H GLY B 20 4.414 -13.418 -9.647 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.583 -15.394 -10.654 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.180 -16.201 -9.152 1.00 0.00 H new ATOM 616 N GLU B 21 1.989 -14.943 -11.326 1.00 0.00 N ATOM 617 CA GLU B 21 0.672 -15.066 -11.988 1.00 0.00 C ATOM 618 C GLU B 21 -0.557 -14.929 -11.057 1.00 0.00 C ATOM 619 O GLU B 21 -1.699 -15.082 -11.499 1.00 0.00 O ATOM 620 CB GLU B 21 0.598 -16.321 -12.885 1.00 0.00 C ATOM 621 CG GLU B 21 1.783 -16.478 -13.853 1.00 0.00 C ATOM 622 CD GLU B 21 1.553 -17.662 -14.812 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.893 -18.819 -14.458 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.038 -17.446 -15.938 1.00 0.00 O ATOM 0 H GLU B 21 2.514 -14.133 -11.656 1.00 0.00 H new ATOM 0 HA GLU B 21 0.606 -14.187 -12.630 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.544 -17.205 -12.249 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.326 -16.286 -13.463 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.914 -15.560 -14.426 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.702 -16.635 -13.288 1.00 0.00 H new ATOM 631 N ARG B 22 -0.348 -14.578 -9.779 1.00 0.00 N ATOM 632 CA ARG B 22 -1.406 -14.270 -8.794 1.00 0.00 C ATOM 633 C ARG B 22 -2.126 -12.942 -9.057 1.00 0.00 C ATOM 634 O ARG B 22 -3.258 -12.769 -8.606 1.00 0.00 O ATOM 635 CB ARG B 22 -0.787 -14.275 -7.382 1.00 0.00 C ATOM 636 CG ARG B 22 -0.765 -15.682 -6.754 1.00 0.00 C ATOM 637 CD ARG B 22 -1.893 -15.945 -5.737 1.00 0.00 C ATOM 638 NE ARG B 22 -3.201 -15.393 -6.154 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.792 -14.306 -5.675 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.329 -13.650 -4.651 1.00 0.00 N ATOM 641 NH2 ARG B 22 -4.855 -13.818 -6.236 1.00 0.00 N ATOM 0 H ARG B 22 0.590 -14.497 -9.386 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.170 -15.042 -8.886 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.230 -13.887 -7.433 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.353 -13.602 -6.738 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.831 -16.423 -7.551 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.195 -15.831 -6.259 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.992 -17.020 -5.586 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.614 -15.512 -4.776 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.700 -15.900 -6.885 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.480 -13.967 -4.184 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.815 -12.819 -4.316 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -5.250 -14.271 -7.060 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.295 -12.981 -5.853 1.00 0.00 H new ATOM 655 N GLY B 23 -1.496 -12.023 -9.789 1.00 0.00 N ATOM 656 CA GLY B 23 -1.975 -10.649 -9.966 1.00 0.00 C ATOM 657 C GLY B 23 -1.618 -9.732 -8.788 1.00 0.00 C ATOM 658 O GLY B 23 -1.180 -10.172 -7.721 1.00 0.00 O ATOM 0 H GLY B 23 -0.625 -12.214 -10.284 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.550 -10.237 -10.881 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.057 -10.661 -10.094 1.00 0.00 H new ATOM 662 N PHE B 24 -1.773 -8.429 -9.010 1.00 0.00 N ATOM 663 CA PHE B 24 -1.299 -7.357 -8.133 1.00 0.00 C ATOM 664 C PHE B 24 -2.199 -6.109 -8.158 1.00 0.00 C ATOM 665 O PHE B 24 -3.101 -5.989 -8.992 1.00 0.00 O ATOM 666 CB PHE B 24 0.141 -7.009 -8.547 1.00 0.00 C ATOM 667 CG PHE B 24 0.274 -6.476 -9.964 1.00 0.00 C ATOM 668 CD1 PHE B 24 0.141 -5.097 -10.214 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.507 -7.359 -11.036 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.193 -4.608 -11.528 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.549 -6.867 -12.355 1.00 0.00 C ATOM 672 CZ PHE B 24 0.370 -5.496 -12.601 1.00 0.00 C ATOM 0 H PHE B 24 -2.251 -8.075 -9.839 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.331 -7.712 -7.103 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.536 -6.267 -7.854 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.761 -7.900 -8.447 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.002 -4.413 -9.391 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.653 -8.412 -10.847 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.097 -3.549 -11.714 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.719 -7.545 -13.178 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.368 -5.125 -13.615 1.00 0.00 H new