USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 15 ASN : amide:sc= 0.074 K(o=1.9,f=1.2) USER MOD Set 1.2: A 26 TYR OH : rot -162:sc= 0.82 USER MOD Set 1.3: A 52 ASN : amide:sc= 0.984 K(o=1.9,f=-3.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.215 X(o=-0.22,f=0) USER MOD Single : A 21 ASN : amide:sc= -3.28! K(o=-3.3!,f=-0.59) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc=-0.00704 USER MOD Single : A 25 CYS SG : rot 14:sc= -0.419 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.624 USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -0.025 (180deg=-0.431) USER MOD Single : A 46 THR OG1 : rot 90:sc= 0.397 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.870 3.309 9.280 1.00 0.00 N ATOM 14 CA LEU A 12 4.254 3.105 7.938 1.00 0.00 C ATOM 15 C LEU A 12 2.791 2.676 8.122 1.00 0.00 C ATOM 16 O LEU A 12 2.461 2.027 9.094 1.00 0.00 O ATOM 17 CB LEU A 12 5.016 1.997 7.207 1.00 0.00 C ATOM 18 CG LEU A 12 6.508 2.333 7.159 1.00 0.00 C ATOM 19 CD1 LEU A 12 7.252 1.183 6.476 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.729 3.632 6.367 1.00 0.00 C ATOM 0 HA LEU A 12 4.298 4.028 7.360 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.865 1.044 7.715 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.627 1.884 6.195 1.00 0.00 H new ATOM 0 HG LEU A 12 6.884 2.470 8.173 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.317 1.412 6.436 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.099 0.264 7.042 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.870 1.053 5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.794 3.864 6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.357 3.506 5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.193 4.449 6.851 1.00 0.00 H new ATOM 32 N PRO A 13 1.913 3.020 7.204 1.00 0.00 N ATOM 33 CA PRO A 13 0.475 2.636 7.314 1.00 0.00 C ATOM 34 C PRO A 13 0.304 1.106 7.321 1.00 0.00 C ATOM 35 O PRO A 13 1.159 0.382 6.850 1.00 0.00 O ATOM 36 CB PRO A 13 -0.185 3.267 6.069 1.00 0.00 C ATOM 37 CG PRO A 13 0.941 3.551 5.120 1.00 0.00 C ATOM 38 CD PRO A 13 2.178 3.802 5.981 1.00 0.00 C ATOM 0 HA PRO A 13 0.024 2.984 8.243 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.912 2.588 5.623 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.720 4.181 6.329 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.102 2.710 4.445 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.717 4.419 4.500 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.088 3.470 5.482 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.304 4.862 6.202 1.00 0.00 H new ATOM 46 N PRO A 14 -0.790 0.617 7.850 1.00 0.00 N ATOM 47 CA PRO A 14 -1.063 -0.850 7.914 1.00 0.00 C ATOM 48 C PRO A 14 -1.277 -1.453 6.522 1.00 0.00 C ATOM 49 O PRO A 14 -1.485 -0.746 5.556 1.00 0.00 O ATOM 50 CB PRO A 14 -2.341 -0.950 8.763 1.00 0.00 C ATOM 51 CG PRO A 14 -3.011 0.373 8.595 1.00 0.00 C ATOM 52 CD PRO A 14 -1.887 1.398 8.442 1.00 0.00 C ATOM 0 HA PRO A 14 -0.227 -1.406 8.338 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.981 -1.764 8.422 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.107 -1.146 9.809 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.661 0.373 7.720 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.637 0.606 9.457 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.183 2.226 7.798 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.602 1.827 9.402 1.00 0.00 H new ATOM 60 N ASN A 15 -1.228 -2.753 6.416 1.00 0.00 N ATOM 61 CA ASN A 15 -1.433 -3.415 5.095 1.00 0.00 C ATOM 62 C ASN A 15 -0.336 -2.996 4.107 1.00 0.00 C ATOM 63 O ASN A 15 -0.213 -3.568 3.041 1.00 0.00 O ATOM 64 CB ASN A 15 -2.804 -3.024 4.535 1.00 0.00 C ATOM 65 CG ASN A 15 -3.832 -3.019 5.670 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.898 -3.950 6.447 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.640 -2.002 5.802 1.00 0.00 N ATOM 0 H ASN A 15 -1.053 -3.390 7.193 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.385 -4.495 5.233 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.753 -2.039 4.071 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.106 -3.727 3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.326 -1.990 6.557 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.586 -1.219 5.150 1.00 0.00 H new ATOM 74 N LEU A 16 0.458 -2.005 4.442 1.00 0.00 N ATOM 75 CA LEU A 16 1.542 -1.555 3.508 1.00 0.00 C ATOM 76 C LEU A 16 2.896 -2.057 4.006 1.00 0.00 C ATOM 77 O LEU A 16 3.084 -2.306 5.181 1.00 0.00 O ATOM 78 CB LEU A 16 1.549 -0.020 3.425 1.00 0.00 C ATOM 79 CG LEU A 16 2.686 0.462 2.477 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.195 1.623 1.603 1.00 0.00 C ATOM 81 CD2 LEU A 16 3.892 0.942 3.297 1.00 0.00 C ATOM 0 H LEU A 16 0.403 -1.489 5.320 1.00 0.00 H new ATOM 0 HA LEU A 16 1.355 -1.965 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.586 0.336 3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.690 0.405 4.419 1.00 0.00 H new ATOM 0 HG LEU A 16 2.978 -0.376 1.845 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.001 1.949 0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.347 1.293 1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.887 2.453 2.239 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.680 1.277 2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.589 1.769 3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.264 0.122 3.911 1.00 0.00 H new ATOM 93 N TYR A 17 3.840 -2.219 3.111 1.00 0.00 N ATOM 94 CA TYR A 17 5.193 -2.719 3.510 1.00 0.00 C ATOM 95 C TYR A 17 6.283 -1.938 2.773 1.00 0.00 C ATOM 96 O TYR A 17 6.009 -1.035 2.006 1.00 0.00 O ATOM 97 CB TYR A 17 5.307 -4.198 3.144 1.00 0.00 C ATOM 98 CG TYR A 17 4.281 -4.977 3.922 1.00 0.00 C ATOM 99 CD1 TYR A 17 4.599 -5.480 5.187 1.00 0.00 C ATOM 100 CD2 TYR A 17 3.010 -5.189 3.380 1.00 0.00 C ATOM 101 CE1 TYR A 17 3.639 -6.198 5.913 1.00 0.00 C ATOM 102 CE2 TYR A 17 2.051 -5.902 4.105 1.00 0.00 C ATOM 103 CZ TYR A 17 2.365 -6.409 5.371 1.00 0.00 C ATOM 104 OH TYR A 17 1.417 -7.113 6.087 1.00 0.00 O ATOM 0 H TYR A 17 3.731 -2.025 2.116 1.00 0.00 H new ATOM 0 HA TYR A 17 5.320 -2.585 4.584 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.151 -4.334 2.074 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.308 -4.565 3.369 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.582 -5.316 5.604 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.769 -4.802 2.401 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.882 -6.589 6.890 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.068 -6.062 3.688 1.00 0.00 H new ATOM 0 HH TYR A 17 0.588 -7.167 5.567 1.00 0.00 H new ATOM 114 N ILE A 18 7.524 -2.293 3.001 1.00 0.00 N ATOM 115 CA ILE A 18 8.665 -1.597 2.322 1.00 0.00 C ATOM 116 C ILE A 18 9.634 -2.664 1.792 1.00 0.00 C ATOM 117 O ILE A 18 9.927 -3.635 2.462 1.00 0.00 O ATOM 118 CB ILE A 18 9.349 -0.643 3.349 1.00 0.00 C ATOM 119 CG1 ILE A 18 9.633 0.729 2.709 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.661 -1.226 3.910 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.685 0.604 1.600 1.00 0.00 C ATOM 0 H ILE A 18 7.799 -3.043 3.635 1.00 0.00 H new ATOM 0 HA ILE A 18 8.326 -0.995 1.479 1.00 0.00 H new ATOM 0 HB ILE A 18 8.651 -0.527 4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.712 1.142 2.298 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.982 1.426 3.471 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.097 -0.523 4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.453 -2.170 4.414 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.362 -1.398 3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.870 1.585 1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.612 0.213 2.020 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.322 -0.075 0.829 1.00 0.00 H new ATOM 133 N ARG A 19 10.126 -2.495 0.595 1.00 0.00 N ATOM 134 CA ARG A 19 11.067 -3.501 0.016 1.00 0.00 C ATOM 135 C ARG A 19 12.508 -3.113 0.368 1.00 0.00 C ATOM 136 O ARG A 19 12.866 -1.953 0.368 1.00 0.00 O ATOM 137 CB ARG A 19 10.893 -3.529 -1.509 1.00 0.00 C ATOM 138 CG ARG A 19 9.653 -4.355 -1.871 1.00 0.00 C ATOM 139 CD ARG A 19 9.221 -4.047 -3.311 1.00 0.00 C ATOM 140 NE ARG A 19 10.412 -3.731 -4.145 1.00 0.00 N ATOM 141 CZ ARG A 19 10.337 -3.812 -5.445 1.00 0.00 C ATOM 142 NH1 ARG A 19 9.215 -4.162 -6.012 1.00 0.00 N ATOM 143 NH2 ARG A 19 11.381 -3.538 -6.178 1.00 0.00 N ATOM 0 H ARG A 19 9.917 -1.701 -0.010 1.00 0.00 H new ATOM 0 HA ARG A 19 10.853 -4.488 0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.790 -2.514 -1.892 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.778 -3.959 -1.978 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.871 -5.418 -1.767 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.840 -4.127 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.690 -4.902 -3.730 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.528 -3.206 -3.319 1.00 0.00 H new ATOM 0 HE ARG A 19 11.286 -3.451 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.398 -4.372 -5.439 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.155 -4.226 -7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.257 -3.260 -5.735 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.322 -3.602 -7.194 1.00 0.00 H new ATOM 157 N ASN A 20 13.337 -4.077 0.670 1.00 0.00 N ATOM 158 CA ASN A 20 14.750 -3.758 1.023 1.00 0.00 C ATOM 159 C ASN A 20 15.349 -2.851 -0.053 1.00 0.00 C ATOM 160 O ASN A 20 16.397 -2.263 0.129 1.00 0.00 O ATOM 161 CB ASN A 20 15.565 -5.050 1.107 1.00 0.00 C ATOM 162 CG ASN A 20 15.192 -5.816 2.377 1.00 0.00 C ATOM 163 OD1 ASN A 20 15.884 -5.740 3.372 1.00 0.00 O ATOM 164 ND2 ASN A 20 14.120 -6.560 2.384 1.00 0.00 N ATOM 0 H ASN A 20 13.097 -5.068 0.687 1.00 0.00 H new ATOM 0 HA ASN A 20 14.775 -3.251 1.988 1.00 0.00 H new ATOM 0 HB2 ASN A 20 15.375 -5.668 0.230 1.00 0.00 H new ATOM 0 HB3 ASN A 20 16.630 -4.819 1.110 1.00 0.00 H new ATOM 0 HD21 ASN A 20 13.864 -7.077 3.225 1.00 0.00 H new ATOM 0 HD22 ASN A 20 13.538 -6.624 1.549 1.00 0.00 H new ATOM 171 N ASN A 21 14.688 -2.735 -1.172 1.00 0.00 N ATOM 172 CA ASN A 21 15.201 -1.872 -2.270 1.00 0.00 C ATOM 173 C ASN A 21 14.651 -0.455 -2.089 1.00 0.00 C ATOM 174 O ASN A 21 14.934 0.439 -2.861 1.00 0.00 O ATOM 175 CB ASN A 21 14.731 -2.444 -3.605 1.00 0.00 C ATOM 176 CG ASN A 21 15.408 -3.795 -3.845 1.00 0.00 C ATOM 177 OD1 ASN A 21 15.874 -4.070 -4.933 1.00 0.00 O ATOM 178 ND2 ASN A 21 15.486 -4.656 -2.867 1.00 0.00 N ATOM 0 H ASN A 21 13.806 -3.206 -1.373 1.00 0.00 H new ATOM 0 HA ASN A 21 16.290 -1.841 -2.250 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.648 -2.563 -3.601 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.973 -1.755 -4.414 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.938 -5.558 -3.017 1.00 0.00 H new ATOM 0 HD22 ASN A 21 15.095 -4.427 -1.953 1.00 0.00 H new ATOM 185 N GLY A 22 13.869 -0.245 -1.063 1.00 0.00 N ATOM 186 CA GLY A 22 13.302 1.113 -0.813 1.00 0.00 C ATOM 187 C GLY A 22 12.044 1.319 -1.658 1.00 0.00 C ATOM 188 O GLY A 22 11.521 2.412 -1.751 1.00 0.00 O ATOM 0 H GLY A 22 13.598 -0.958 -0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.062 1.227 0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.042 1.875 -1.056 1.00 0.00 H new ATOM 192 N TYR A 23 11.551 0.276 -2.271 1.00 0.00 N ATOM 193 CA TYR A 23 10.318 0.409 -3.105 1.00 0.00 C ATOM 194 C TYR A 23 9.098 0.191 -2.206 1.00 0.00 C ATOM 195 O TYR A 23 9.024 -0.762 -1.456 1.00 0.00 O ATOM 196 CB TYR A 23 10.349 -0.644 -4.234 1.00 0.00 C ATOM 197 CG TYR A 23 10.861 -0.023 -5.514 1.00 0.00 C ATOM 198 CD1 TYR A 23 10.009 0.770 -6.289 1.00 0.00 C ATOM 199 CD2 TYR A 23 12.183 -0.236 -5.920 1.00 0.00 C ATOM 200 CE1 TYR A 23 10.478 1.350 -7.473 1.00 0.00 C ATOM 201 CE2 TYR A 23 12.654 0.343 -7.103 1.00 0.00 C ATOM 202 CZ TYR A 23 11.800 1.137 -7.881 1.00 0.00 C ATOM 203 OH TYR A 23 12.265 1.713 -9.047 1.00 0.00 O ATOM 0 H TYR A 23 11.948 -0.663 -2.231 1.00 0.00 H new ATOM 0 HA TYR A 23 10.266 1.401 -3.555 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.988 -1.479 -3.945 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.349 -1.048 -4.392 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.989 0.935 -5.974 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.840 -0.848 -5.320 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.820 1.962 -8.072 1.00 0.00 H new ATOM 0 HE2 TYR A 23 13.674 0.179 -7.417 1.00 0.00 H new ATOM 0 HH TYR A 23 13.203 1.465 -9.183 1.00 0.00 H new ATOM 213 N TYR A 24 8.144 1.075 -2.279 1.00 0.00 N ATOM 214 CA TYR A 24 6.927 0.940 -1.432 1.00 0.00 C ATOM 215 C TYR A 24 5.920 0.027 -2.135 1.00 0.00 C ATOM 216 O TYR A 24 5.800 0.038 -3.344 1.00 0.00 O ATOM 217 CB TYR A 24 6.313 2.325 -1.227 1.00 0.00 C ATOM 218 CG TYR A 24 7.155 3.118 -0.252 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.110 2.819 1.114 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.976 4.154 -0.714 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.884 3.556 2.019 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.750 4.890 0.190 1.00 0.00 C ATOM 223 CZ TYR A 24 8.703 4.591 1.557 1.00 0.00 C ATOM 224 OH TYR A 24 9.466 5.318 2.447 1.00 0.00 O ATOM 0 H TYR A 24 8.155 1.890 -2.892 1.00 0.00 H new ATOM 0 HA TYR A 24 7.189 0.508 -0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.251 2.851 -2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.295 2.230 -0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.478 2.019 1.471 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.012 4.385 -1.768 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.848 3.325 3.073 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.384 5.689 -0.167 1.00 0.00 H new ATOM 0 HH TYR A 24 9.977 5.998 1.960 1.00 0.00 H new ATOM 234 N CYS A 25 5.197 -0.768 -1.390 1.00 0.00 N ATOM 235 CA CYS A 25 4.200 -1.684 -2.025 1.00 0.00 C ATOM 236 C CYS A 25 3.025 -1.912 -1.070 1.00 0.00 C ATOM 237 O CYS A 25 3.202 -2.055 0.124 1.00 0.00 O ATOM 238 CB CYS A 25 4.873 -3.023 -2.342 1.00 0.00 C ATOM 239 SG CYS A 25 5.892 -2.848 -3.828 1.00 0.00 S ATOM 0 H CYS A 25 5.252 -0.824 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 25 3.829 -1.235 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.489 -3.341 -1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.118 -3.795 -2.494 1.00 0.00 H new ATOM 0 HG CYS A 25 6.048 -1.587 -4.101 1.00 0.00 H new ATOM 245 N TYR A 26 1.821 -1.949 -1.591 1.00 0.00 N ATOM 246 CA TYR A 26 0.622 -2.170 -0.722 1.00 0.00 C ATOM 247 C TYR A 26 0.160 -3.620 -0.847 1.00 0.00 C ATOM 248 O TYR A 26 0.224 -4.207 -1.909 1.00 0.00 O ATOM 249 CB TYR A 26 -0.513 -1.250 -1.169 1.00 0.00 C ATOM 250 CG TYR A 26 -1.629 -1.312 -0.155 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.596 -2.321 -0.237 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.696 -0.363 0.871 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.629 -2.378 0.705 1.00 0.00 C ATOM 254 CE2 TYR A 26 -2.730 -0.421 1.813 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.697 -1.429 1.730 1.00 0.00 C ATOM 256 OH TYR A 26 -4.716 -1.487 2.658 1.00 0.00 O ATOM 0 H TYR A 26 1.617 -1.835 -2.584 1.00 0.00 H new ATOM 0 HA TYR A 26 0.887 -1.953 0.313 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.151 -0.227 -1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.879 -1.554 -2.150 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.545 -3.055 -1.027 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.950 0.415 0.936 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.375 -3.156 0.640 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.781 0.312 2.604 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.790 -0.624 3.117 1.00 0.00 H new ATOM 266 N ARG A 27 -0.314 -4.204 0.231 1.00 0.00 N ATOM 267 CA ARG A 27 -0.790 -5.626 0.179 1.00 0.00 C ATOM 268 C ARG A 27 -2.305 -5.672 0.377 1.00 0.00 C ATOM 269 O ARG A 27 -2.821 -5.309 1.416 1.00 0.00 O ATOM 270 CB ARG A 27 -0.106 -6.434 1.286 1.00 0.00 C ATOM 271 CG ARG A 27 -0.103 -7.924 0.922 1.00 0.00 C ATOM 272 CD ARG A 27 0.107 -8.769 2.177 1.00 0.00 C ATOM 273 NE ARG A 27 0.461 -10.156 1.771 1.00 0.00 N ATOM 274 CZ ARG A 27 0.961 -10.991 2.642 1.00 0.00 C ATOM 275 NH1 ARG A 27 1.173 -10.602 3.868 1.00 0.00 N ATOM 276 NH2 ARG A 27 1.255 -12.214 2.285 1.00 0.00 N ATOM 0 H ARG A 27 -0.392 -3.757 1.145 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.541 -6.053 -0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.917 -6.083 1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.626 -6.283 2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.047 -8.192 0.447 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.687 -8.129 0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.900 -8.342 2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.798 -8.773 2.784 1.00 0.00 H new ATOM 0 HE ARG A 27 0.312 -10.456 0.808 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.948 -9.647 4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.563 -11.253 4.549 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.094 -12.518 1.325 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.645 -12.864 2.967 1.00 0.00 H new ATOM 290 N ASP A 28 -3.020 -6.124 -0.612 1.00 0.00 N ATOM 291 CA ASP A 28 -4.499 -6.207 -0.484 1.00 0.00 C ATOM 292 C ASP A 28 -4.858 -7.394 0.436 1.00 0.00 C ATOM 293 O ASP A 28 -4.416 -8.500 0.202 1.00 0.00 O ATOM 294 CB ASP A 28 -5.098 -6.425 -1.873 1.00 0.00 C ATOM 295 CG ASP A 28 -4.858 -5.177 -2.722 1.00 0.00 C ATOM 296 OD1 ASP A 28 -3.753 -4.660 -2.681 1.00 0.00 O ATOM 297 OD2 ASP A 28 -5.781 -4.755 -3.399 1.00 0.00 O ATOM 0 H ASP A 28 -2.643 -6.440 -1.506 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.897 -5.287 -0.055 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.643 -7.295 -2.346 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.166 -6.627 -1.794 1.00 0.00 H new ATOM 302 N PRO A 29 -5.645 -7.190 1.477 1.00 0.00 N ATOM 303 CA PRO A 29 -6.028 -8.294 2.408 1.00 0.00 C ATOM 304 C PRO A 29 -7.128 -9.186 1.823 1.00 0.00 C ATOM 305 O PRO A 29 -7.449 -10.227 2.361 1.00 0.00 O ATOM 306 CB PRO A 29 -6.535 -7.551 3.647 1.00 0.00 C ATOM 307 CG PRO A 29 -7.114 -6.284 3.106 1.00 0.00 C ATOM 308 CD PRO A 29 -6.259 -5.909 1.889 1.00 0.00 C ATOM 0 HA PRO A 29 -5.196 -8.968 2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.284 -8.134 4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.726 -7.351 4.350 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.157 -6.423 2.821 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.091 -5.494 3.856 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -6.866 -5.482 1.091 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.502 -5.168 2.146 1.00 0.00 H new ATOM 316 N ARG A 30 -7.704 -8.785 0.721 1.00 0.00 N ATOM 317 CA ARG A 30 -8.780 -9.606 0.091 1.00 0.00 C ATOM 318 C ARG A 30 -8.132 -10.587 -0.888 1.00 0.00 C ATOM 319 O ARG A 30 -8.607 -11.691 -1.078 1.00 0.00 O ATOM 320 CB ARG A 30 -9.764 -8.683 -0.651 1.00 0.00 C ATOM 321 CG ARG A 30 -9.012 -7.463 -1.189 1.00 0.00 C ATOM 322 CD ARG A 30 -9.937 -6.629 -2.077 1.00 0.00 C ATOM 323 NE ARG A 30 -10.116 -7.309 -3.394 1.00 0.00 N ATOM 324 CZ ARG A 30 -11.077 -6.936 -4.195 1.00 0.00 C ATOM 325 NH1 ARG A 30 -11.882 -5.973 -3.844 1.00 0.00 N ATOM 326 NH2 ARG A 30 -11.234 -7.526 -5.351 1.00 0.00 N ATOM 0 H ARG A 30 -7.475 -7.922 0.228 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.330 -10.159 0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.237 -9.223 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.560 -8.365 0.023 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.646 -6.857 -0.361 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.140 -7.785 -1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.903 -6.497 -1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.516 -5.634 -2.224 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.488 -8.065 -3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.761 -5.510 -2.943 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.633 -5.682 -4.470 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.605 -8.279 -5.629 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.986 -7.233 -5.975 1.00 0.00 H new ATOM 340 N THR A 31 -7.044 -10.191 -1.505 1.00 0.00 N ATOM 341 CA THR A 31 -6.342 -11.085 -2.470 1.00 0.00 C ATOM 342 C THR A 31 -4.999 -11.514 -1.871 1.00 0.00 C ATOM 343 O THR A 31 -4.482 -12.569 -2.177 1.00 0.00 O ATOM 344 CB THR A 31 -6.095 -10.316 -3.766 1.00 0.00 C ATOM 345 OG1 THR A 31 -5.267 -9.194 -3.498 1.00 0.00 O ATOM 346 CG2 THR A 31 -7.429 -9.841 -4.345 1.00 0.00 C ATOM 0 H THR A 31 -6.611 -9.276 -1.377 1.00 0.00 H new ATOM 0 HA THR A 31 -6.950 -11.967 -2.673 1.00 0.00 H new ATOM 0 HB THR A 31 -5.602 -10.969 -4.486 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.106 -8.700 -4.329 1.00 0.00 H new ATOM 0 HG21 THR A 31 -7.250 -9.293 -5.270 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.064 -10.703 -4.552 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.926 -9.189 -3.627 1.00 0.00 H new ATOM 354 N GLY A 32 -4.438 -10.707 -1.009 1.00 0.00 N ATOM 355 CA GLY A 32 -3.136 -11.071 -0.376 1.00 0.00 C ATOM 356 C GLY A 32 -1.970 -10.716 -1.305 1.00 0.00 C ATOM 357 O GLY A 32 -0.821 -10.757 -0.910 1.00 0.00 O ATOM 0 H GLY A 32 -4.826 -9.810 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.026 -10.545 0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.119 -12.138 -0.153 1.00 0.00 H new ATOM 361 N LYS A 33 -2.245 -10.374 -2.533 1.00 0.00 N ATOM 362 CA LYS A 33 -1.136 -10.030 -3.472 1.00 0.00 C ATOM 363 C LYS A 33 -0.557 -8.658 -3.114 1.00 0.00 C ATOM 364 O LYS A 33 -0.914 -8.065 -2.115 1.00 0.00 O ATOM 365 CB LYS A 33 -1.669 -10.018 -4.911 1.00 0.00 C ATOM 366 CG LYS A 33 -1.744 -11.452 -5.451 1.00 0.00 C ATOM 367 CD LYS A 33 -2.495 -12.340 -4.453 1.00 0.00 C ATOM 368 CE LYS A 33 -2.892 -13.652 -5.131 1.00 0.00 C ATOM 369 NZ LYS A 33 -1.692 -14.268 -5.762 1.00 0.00 N ATOM 0 H LYS A 33 -3.184 -10.317 -2.927 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.346 -10.777 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.657 -9.557 -4.939 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.018 -9.415 -5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.252 -11.462 -6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.740 -11.842 -5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.866 -12.543 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.383 -11.824 -4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.323 -14.336 -4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.658 -13.467 -5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.858 -15.285 -5.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.511 -13.815 -6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.867 -14.136 -5.142 1.00 0.00 H new ATOM 383 N GLU A 34 0.349 -8.159 -3.923 1.00 0.00 N ATOM 384 CA GLU A 34 0.985 -6.830 -3.646 1.00 0.00 C ATOM 385 C GLU A 34 0.731 -5.868 -4.807 1.00 0.00 C ATOM 386 O GLU A 34 0.265 -6.253 -5.860 1.00 0.00 O ATOM 387 CB GLU A 34 2.493 -7.028 -3.477 1.00 0.00 C ATOM 388 CG GLU A 34 2.748 -8.254 -2.598 1.00 0.00 C ATOM 389 CD GLU A 34 4.236 -8.342 -2.262 1.00 0.00 C ATOM 390 OE1 GLU A 34 4.800 -7.325 -1.894 1.00 0.00 O ATOM 391 OE2 GLU A 34 4.788 -9.423 -2.384 1.00 0.00 O ATOM 0 H GLU A 34 0.678 -8.620 -4.771 1.00 0.00 H new ATOM 0 HA GLU A 34 0.555 -6.409 -2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.965 -7.160 -4.451 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.939 -6.143 -3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.161 -8.186 -1.682 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.427 -9.158 -3.115 1.00 0.00 H new ATOM 398 N PHE A 35 1.040 -4.610 -4.613 1.00 0.00 N ATOM 399 CA PHE A 35 0.831 -3.594 -5.691 1.00 0.00 C ATOM 400 C PHE A 35 2.048 -2.667 -5.744 1.00 0.00 C ATOM 401 O PHE A 35 2.334 -1.945 -4.811 1.00 0.00 O ATOM 402 CB PHE A 35 -0.432 -2.774 -5.378 1.00 0.00 C ATOM 403 CG PHE A 35 -1.653 -3.516 -5.871 1.00 0.00 C ATOM 404 CD1 PHE A 35 -2.138 -4.619 -5.159 1.00 0.00 C ATOM 405 CD2 PHE A 35 -2.289 -3.105 -7.046 1.00 0.00 C ATOM 406 CE1 PHE A 35 -3.262 -5.312 -5.623 1.00 0.00 C ATOM 407 CE2 PHE A 35 -3.415 -3.796 -7.511 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.900 -4.901 -6.801 1.00 0.00 C ATOM 0 H PHE A 35 1.431 -4.240 -3.747 1.00 0.00 H new ATOM 0 HA PHE A 35 0.708 -4.091 -6.653 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.508 -2.600 -4.305 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.371 -1.796 -5.856 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.645 -4.935 -4.252 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.912 -2.255 -7.595 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.637 -6.163 -5.074 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.909 -3.477 -8.417 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.766 -5.437 -7.161 1.00 0.00 H new ATOM 418 N GLY A 36 2.770 -2.687 -6.831 1.00 0.00 N ATOM 419 CA GLY A 36 3.970 -1.813 -6.946 1.00 0.00 C ATOM 420 C GLY A 36 3.540 -0.352 -7.100 1.00 0.00 C ATOM 421 O GLY A 36 2.848 0.006 -8.033 1.00 0.00 O ATOM 0 H GLY A 36 2.580 -3.272 -7.645 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.598 -1.925 -6.062 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.570 -2.116 -7.804 1.00 0.00 H new ATOM 425 N LEU A 37 3.957 0.495 -6.193 1.00 0.00 N ATOM 426 CA LEU A 37 3.591 1.945 -6.273 1.00 0.00 C ATOM 427 C LEU A 37 4.800 2.733 -6.774 1.00 0.00 C ATOM 428 O LEU A 37 4.770 3.342 -7.825 1.00 0.00 O ATOM 429 CB LEU A 37 3.208 2.453 -4.879 1.00 0.00 C ATOM 430 CG LEU A 37 2.266 1.457 -4.203 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.765 2.047 -2.885 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.072 1.161 -5.122 1.00 0.00 C ATOM 0 H LEU A 37 4.540 0.244 -5.394 1.00 0.00 H new ATOM 0 HA LEU A 37 2.749 2.074 -6.953 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.104 2.588 -4.273 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.726 3.427 -4.957 1.00 0.00 H new ATOM 0 HG LEU A 37 2.803 0.529 -4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.093 1.338 -2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.613 2.248 -2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.231 2.977 -3.082 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.405 0.451 -4.634 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.532 2.085 -5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.431 0.737 -6.060 1.00 0.00 H new ATOM 444 N GLY A 38 5.864 2.723 -6.023 1.00 0.00 N ATOM 445 CA GLY A 38 7.086 3.464 -6.439 1.00 0.00 C ATOM 446 C GLY A 38 7.925 3.793 -5.204 1.00 0.00 C ATOM 447 O GLY A 38 7.652 3.333 -4.113 1.00 0.00 O ATOM 0 H GLY A 38 5.940 2.230 -5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.668 2.864 -7.138 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.809 4.381 -6.959 1.00 0.00 H new ATOM 451 N ARG A 39 8.950 4.585 -5.368 1.00 0.00 N ATOM 452 CA ARG A 39 9.821 4.948 -4.213 1.00 0.00 C ATOM 453 C ARG A 39 9.327 6.262 -3.607 1.00 0.00 C ATOM 454 O ARG A 39 9.968 6.847 -2.757 1.00 0.00 O ATOM 455 CB ARG A 39 11.256 5.135 -4.709 1.00 0.00 C ATOM 456 CG ARG A 39 11.648 3.980 -5.639 1.00 0.00 C ATOM 457 CD ARG A 39 12.987 4.294 -6.309 1.00 0.00 C ATOM 458 NE ARG A 39 14.085 4.206 -5.308 1.00 0.00 N ATOM 459 CZ ARG A 39 15.319 4.085 -5.710 1.00 0.00 C ATOM 460 NH1 ARG A 39 15.587 3.997 -6.983 1.00 0.00 N ATOM 461 NH2 ARG A 39 16.286 4.042 -4.837 1.00 0.00 N ATOM 0 H ARG A 39 9.223 4.999 -6.259 1.00 0.00 H new ATOM 0 HA ARG A 39 9.788 4.159 -3.462 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.345 6.084 -5.238 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.939 5.177 -3.861 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.722 3.052 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.877 3.831 -6.395 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.169 3.594 -7.124 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.960 5.292 -6.746 1.00 0.00 H new ATOM 0 HE ARG A 39 13.873 4.240 -4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 39 14.830 4.023 -7.666 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.553 3.902 -7.295 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.077 4.103 -3.841 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.252 3.947 -5.150 1.00 0.00 H new ATOM 475 N ASP A 40 8.195 6.734 -4.049 1.00 0.00 N ATOM 476 CA ASP A 40 7.651 8.018 -3.516 1.00 0.00 C ATOM 477 C ASP A 40 6.721 7.730 -2.334 1.00 0.00 C ATOM 478 O ASP A 40 5.558 7.422 -2.499 1.00 0.00 O ATOM 479 CB ASP A 40 6.866 8.728 -4.621 1.00 0.00 C ATOM 480 CG ASP A 40 7.814 9.101 -5.761 1.00 0.00 C ATOM 481 OD1 ASP A 40 8.728 9.870 -5.517 1.00 0.00 O ATOM 482 OD2 ASP A 40 7.612 8.607 -6.858 1.00 0.00 O ATOM 0 H ASP A 40 7.619 6.284 -4.760 1.00 0.00 H new ATOM 0 HA ASP A 40 8.472 8.652 -3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.072 8.080 -4.992 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.387 9.623 -4.224 1.00 0.00 H new ATOM 487 N ARG A 41 7.238 7.840 -1.141 1.00 0.00 N ATOM 488 CA ARG A 41 6.416 7.590 0.078 1.00 0.00 C ATOM 489 C ARG A 41 5.188 8.503 0.063 1.00 0.00 C ATOM 490 O ARG A 41 4.184 8.225 0.687 1.00 0.00 O ATOM 491 CB ARG A 41 7.280 7.899 1.304 1.00 0.00 C ATOM 492 CG ARG A 41 6.427 7.849 2.568 1.00 0.00 C ATOM 493 CD ARG A 41 7.337 7.842 3.800 1.00 0.00 C ATOM 494 NE ARG A 41 8.465 8.796 3.599 1.00 0.00 N ATOM 495 CZ ARG A 41 9.162 9.206 4.624 1.00 0.00 C ATOM 496 NH1 ARG A 41 8.846 8.813 5.829 1.00 0.00 N ATOM 497 NH2 ARG A 41 10.169 10.016 4.445 1.00 0.00 N ATOM 0 H ARG A 41 8.208 8.096 -0.956 1.00 0.00 H new ATOM 0 HA ARG A 41 6.080 6.553 0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.095 7.178 1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.734 8.884 1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.758 8.709 2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.800 6.957 2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.767 8.120 4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.724 6.838 3.972 1.00 0.00 H new ATOM 0 HE ARG A 41 8.692 9.128 2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.054 8.185 5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.391 9.134 6.629 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.411 10.329 3.505 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.714 10.337 5.245 1.00 0.00 H new ATOM 511 N ARG A 42 5.265 9.591 -0.646 1.00 0.00 N ATOM 512 CA ARG A 42 4.117 10.529 -0.713 1.00 0.00 C ATOM 513 C ARG A 42 3.036 9.940 -1.610 1.00 0.00 C ATOM 514 O ARG A 42 1.871 9.921 -1.266 1.00 0.00 O ATOM 515 CB ARG A 42 4.588 11.874 -1.280 1.00 0.00 C ATOM 516 CG ARG A 42 5.547 12.568 -0.287 1.00 0.00 C ATOM 517 CD ARG A 42 6.998 12.157 -0.562 1.00 0.00 C ATOM 518 NE ARG A 42 7.904 12.893 0.365 1.00 0.00 N ATOM 519 CZ ARG A 42 9.132 12.484 0.539 1.00 0.00 C ATOM 520 NH1 ARG A 42 9.556 11.414 -0.077 1.00 0.00 N ATOM 521 NH2 ARG A 42 9.932 13.140 1.333 1.00 0.00 N ATOM 0 H ARG A 42 6.083 9.872 -1.187 1.00 0.00 H new ATOM 0 HA ARG A 42 3.711 10.684 0.287 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.092 11.718 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.728 12.515 -1.475 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.447 13.650 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.276 12.303 0.735 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.115 11.082 -0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.260 12.378 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 42 7.565 13.716 0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.928 10.898 -0.694 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.515 11.094 0.058 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.599 13.973 1.818 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.891 12.820 1.469 1.00 0.00 H new ATOM 535 N ILE A 43 3.411 9.463 -2.763 1.00 0.00 N ATOM 536 CA ILE A 43 2.403 8.879 -3.685 1.00 0.00 C ATOM 537 C ILE A 43 2.039 7.470 -3.220 1.00 0.00 C ATOM 538 O ILE A 43 0.918 7.026 -3.369 1.00 0.00 O ATOM 539 CB ILE A 43 2.977 8.813 -5.098 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.511 10.197 -5.487 1.00 0.00 C ATOM 541 CG2 ILE A 43 1.872 8.382 -6.065 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.128 10.144 -6.885 1.00 0.00 C ATOM 0 H ILE A 43 4.372 9.453 -3.105 1.00 0.00 H new ATOM 0 HA ILE A 43 1.511 9.505 -3.684 1.00 0.00 H new ATOM 0 HB ILE A 43 3.792 8.091 -5.142 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.702 10.928 -5.465 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.257 10.525 -4.763 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.273 8.332 -7.077 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.497 7.401 -5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.058 9.106 -6.033 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.505 11.131 -7.154 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.949 9.427 -6.893 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.370 9.836 -7.606 1.00 0.00 H new ATOM 554 N ALA A 44 2.976 6.763 -2.662 1.00 0.00 N ATOM 555 CA ALA A 44 2.690 5.383 -2.188 1.00 0.00 C ATOM 556 C ALA A 44 1.687 5.442 -1.029 1.00 0.00 C ATOM 557 O ALA A 44 0.619 4.869 -1.095 1.00 0.00 O ATOM 558 CB ALA A 44 4.008 4.739 -1.733 1.00 0.00 C ATOM 0 H ALA A 44 3.933 7.082 -2.512 1.00 0.00 H new ATOM 0 HA ALA A 44 2.256 4.785 -2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.815 3.725 -1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.705 4.707 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.440 5.327 -0.923 1.00 0.00 H new ATOM 564 N ILE A 45 2.020 6.130 0.026 1.00 0.00 N ATOM 565 CA ILE A 45 1.078 6.218 1.174 1.00 0.00 C ATOM 566 C ILE A 45 -0.277 6.731 0.670 1.00 0.00 C ATOM 567 O ILE A 45 -1.318 6.312 1.135 1.00 0.00 O ATOM 568 CB ILE A 45 1.644 7.173 2.236 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.853 6.511 2.915 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.562 7.474 3.285 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.453 7.456 3.961 1.00 0.00 C ATOM 0 H ILE A 45 2.900 6.633 0.143 1.00 0.00 H new ATOM 0 HA ILE A 45 0.948 5.233 1.623 1.00 0.00 H new ATOM 0 HB ILE A 45 1.955 8.105 1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.548 5.578 3.389 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.606 6.258 2.168 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.964 8.152 4.038 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.296 7.939 2.800 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.250 6.545 3.762 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.309 6.977 4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.776 8.377 3.476 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.702 7.687 4.716 1.00 0.00 H new ATOM 583 N THR A 46 -0.275 7.633 -0.275 1.00 0.00 N ATOM 584 CA THR A 46 -1.564 8.165 -0.803 1.00 0.00 C ATOM 585 C THR A 46 -2.445 6.994 -1.249 1.00 0.00 C ATOM 586 O THR A 46 -3.558 6.837 -0.797 1.00 0.00 O ATOM 587 CB THR A 46 -1.269 9.105 -1.991 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.045 10.422 -1.505 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.442 9.128 -2.987 1.00 0.00 C ATOM 0 H THR A 46 0.564 8.024 -0.704 1.00 0.00 H new ATOM 0 HA THR A 46 -2.090 8.725 -0.030 1.00 0.00 H new ATOM 0 HB THR A 46 -0.383 8.735 -2.508 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.092 10.541 -1.310 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.205 9.799 -3.813 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.611 8.123 -3.373 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.342 9.479 -2.481 1.00 0.00 H new ATOM 597 N GLU A 47 -1.949 6.183 -2.138 1.00 0.00 N ATOM 598 CA GLU A 47 -2.750 5.029 -2.637 1.00 0.00 C ATOM 599 C GLU A 47 -3.101 4.113 -1.473 1.00 0.00 C ATOM 600 O GLU A 47 -4.201 3.606 -1.376 1.00 0.00 O ATOM 601 CB GLU A 47 -1.921 4.244 -3.650 1.00 0.00 C ATOM 602 CG GLU A 47 -1.470 5.169 -4.772 1.00 0.00 C ATOM 603 CD GLU A 47 -2.661 5.500 -5.674 1.00 0.00 C ATOM 604 OE1 GLU A 47 -3.145 4.598 -6.340 1.00 0.00 O ATOM 605 OE2 GLU A 47 -3.071 6.649 -5.684 1.00 0.00 O ATOM 0 H GLU A 47 -1.017 6.269 -2.544 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.663 5.396 -3.105 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.054 3.802 -3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.510 3.423 -4.058 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.051 6.085 -4.356 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.681 4.693 -5.354 1.00 0.00 H new ATOM 612 N ALA A 48 -2.175 3.896 -0.588 1.00 0.00 N ATOM 613 CA ALA A 48 -2.460 3.005 0.573 1.00 0.00 C ATOM 614 C ALA A 48 -3.751 3.467 1.250 1.00 0.00 C ATOM 615 O ALA A 48 -4.605 2.672 1.590 1.00 0.00 O ATOM 616 CB ALA A 48 -1.306 3.076 1.577 1.00 0.00 C ATOM 0 H ALA A 48 -1.236 4.293 -0.614 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.569 1.978 0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.519 2.423 2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.383 2.754 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.193 4.101 1.929 1.00 0.00 H new ATOM 622 N ILE A 49 -3.901 4.748 1.444 1.00 0.00 N ATOM 623 CA ILE A 49 -5.140 5.264 2.094 1.00 0.00 C ATOM 624 C ILE A 49 -6.356 4.911 1.235 1.00 0.00 C ATOM 625 O ILE A 49 -7.362 4.449 1.734 1.00 0.00 O ATOM 626 CB ILE A 49 -5.036 6.781 2.271 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.957 7.074 3.315 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.382 7.341 2.750 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.650 8.572 3.334 1.00 0.00 C ATOM 0 H ILE A 49 -3.220 5.460 1.181 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.256 4.803 3.075 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.777 7.250 1.322 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.293 6.749 4.300 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -3.053 6.511 3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.303 8.421 2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.153 7.116 2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.648 6.884 3.703 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.881 8.776 4.079 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.295 8.883 2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.555 9.126 3.585 1.00 0.00 H new ATOM 641 N GLN A 50 -6.273 5.110 -0.052 1.00 0.00 N ATOM 642 CA GLN A 50 -7.431 4.765 -0.925 1.00 0.00 C ATOM 643 C GLN A 50 -7.655 3.256 -0.853 1.00 0.00 C ATOM 644 O GLN A 50 -8.769 2.774 -0.915 1.00 0.00 O ATOM 645 CB GLN A 50 -7.138 5.176 -2.371 1.00 0.00 C ATOM 646 CG GLN A 50 -6.474 6.549 -2.384 1.00 0.00 C ATOM 647 CD GLN A 50 -6.476 7.110 -3.806 1.00 0.00 C ATOM 648 OE1 GLN A 50 -5.900 6.526 -4.702 1.00 0.00 O ATOM 649 NE2 GLN A 50 -7.101 8.229 -4.052 1.00 0.00 N ATOM 0 H GLN A 50 -5.460 5.494 -0.534 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.322 5.295 -0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.487 4.441 -2.845 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.063 5.202 -2.948 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.005 7.226 -1.715 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.451 6.472 -2.015 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.585 8.719 -3.299 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.106 8.613 -4.997 1.00 0.00 H new ATOM 658 N ALA A 51 -6.596 2.507 -0.713 1.00 0.00 N ATOM 659 CA ALA A 51 -6.738 1.027 -0.623 1.00 0.00 C ATOM 660 C ALA A 51 -7.457 0.677 0.681 1.00 0.00 C ATOM 661 O ALA A 51 -8.202 -0.280 0.752 1.00 0.00 O ATOM 662 CB ALA A 51 -5.351 0.370 -0.641 1.00 0.00 C ATOM 0 H ALA A 51 -5.639 2.856 -0.657 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.314 0.660 -1.473 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.460 -0.712 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.839 0.627 -1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.768 0.728 0.207 1.00 0.00 H new ATOM 668 N ASN A 52 -7.238 1.444 1.717 1.00 0.00 N ATOM 669 CA ASN A 52 -7.906 1.150 3.014 1.00 0.00 C ATOM 670 C ASN A 52 -9.417 1.356 2.872 1.00 0.00 C ATOM 671 O ASN A 52 -10.206 0.572 3.359 1.00 0.00 O ATOM 672 CB ASN A 52 -7.352 2.092 4.085 1.00 0.00 C ATOM 673 CG ASN A 52 -5.985 1.589 4.563 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.664 0.427 4.408 1.00 0.00 O ATOM 675 ND2 ASN A 52 -5.162 2.420 5.144 1.00 0.00 N ATOM 0 H ASN A 52 -6.626 2.260 1.719 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.714 0.116 3.302 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -7.258 3.100 3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.043 2.148 4.926 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.251 2.094 5.467 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.430 3.395 5.275 1.00 0.00 H new ATOM 682 N ILE A 53 -9.826 2.401 2.210 1.00 0.00 N ATOM 683 CA ILE A 53 -11.285 2.640 2.043 1.00 0.00 C ATOM 684 C ILE A 53 -11.856 1.563 1.125 1.00 0.00 C ATOM 685 O ILE A 53 -12.964 1.098 1.306 1.00 0.00 O ATOM 686 CB ILE A 53 -11.514 4.020 1.425 1.00 0.00 C ATOM 687 CG1 ILE A 53 -11.076 5.102 2.417 1.00 0.00 C ATOM 688 CG2 ILE A 53 -13.001 4.197 1.103 1.00 0.00 C ATOM 689 CD1 ILE A 53 -11.043 6.458 1.711 1.00 0.00 C ATOM 0 H ILE A 53 -9.217 3.097 1.779 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.781 2.601 3.013 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.931 4.108 0.508 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -11.764 5.136 3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -10.091 4.865 2.818 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -13.163 5.181 0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.315 3.427 0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.585 4.109 2.019 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -10.731 7.228 2.417 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -10.337 6.419 0.881 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -12.037 6.695 1.331 1.00 0.00 H new