USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 340 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: B 25 GLN : amide:sc= -8.59! C(o=-19!,f=-19!) USER MOD Set 1.2: B 26 HIS : no HD1:sc= -10.7! C(o=-19!,f=-23!) USER MOD Set 2.1: A 5 GLN : amide:sc= -1.18! K(o=-1.2!,f=0.021) USER MOD Set 2.2: A 19 TYR OH : rot 130:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 9 SER OG : rot 180:sc= 0.579! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.86! K(o=-2.9!,f=-0.75) USER MOD Single : A 18 ASN : amide:sc= -3.81! K(o=-3.8!,f=-2.1) USER MOD Single : A 21 ASN : amide:sc= -1.96! C(o=-2!,f=-9.3!) USER MOD Single : B 24 ASN : amide:sc= 0.743 K(o=0.74,f=-3.9!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot -30:sc= -0.965 USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.387 3.003 0.174 1.00 0.00 N ATOM 11 CA ILE A 2 -4.920 3.091 -0.050 1.00 0.00 C ATOM 12 C ILE A 2 -4.643 4.138 -1.120 1.00 0.00 C ATOM 13 O ILE A 2 -3.550 4.653 -1.245 1.00 0.00 O ATOM 14 CB ILE A 2 -4.400 1.732 -0.525 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.894 1.842 -0.798 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.133 1.310 -1.807 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.263 0.458 -1.028 1.00 0.00 C ATOM 0 HA ILE A 2 -4.420 3.370 0.877 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.580 0.982 0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.726 2.470 -1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.405 2.331 0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.758 0.342 -2.139 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.202 1.235 -1.607 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.960 2.053 -2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.196 0.572 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.410 -0.160 -0.142 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.736 -0.019 -1.886 1.00 0.00 H new ATOM 29 N VAL A 3 -5.632 4.434 -1.901 1.00 0.00 N ATOM 30 CA VAL A 3 -5.467 5.424 -2.988 1.00 0.00 C ATOM 31 C VAL A 3 -5.271 6.812 -2.402 1.00 0.00 C ATOM 32 O VAL A 3 -4.534 7.625 -2.923 1.00 0.00 O ATOM 33 CB VAL A 3 -6.735 5.409 -3.827 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.481 6.151 -5.125 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.124 3.962 -4.123 1.00 0.00 C ATOM 0 H VAL A 3 -6.564 4.025 -1.831 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.596 5.174 -3.594 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.546 5.896 -3.286 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.387 6.144 -5.731 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.199 7.181 -4.906 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.675 5.662 -5.672 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.033 3.945 -4.724 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.318 3.473 -4.670 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.299 3.433 -3.186 1.00 0.00 H new ATOM 45 N GLU A 4 -5.941 7.092 -1.331 1.00 0.00 N ATOM 46 CA GLU A 4 -5.817 8.437 -0.712 1.00 0.00 C ATOM 47 C GLU A 4 -4.486 8.553 0.039 1.00 0.00 C ATOM 48 O GLU A 4 -4.013 9.635 0.316 1.00 0.00 O ATOM 49 CB GLU A 4 -6.986 8.658 0.254 1.00 0.00 C ATOM 50 CG GLU A 4 -8.263 8.058 -0.347 1.00 0.00 C ATOM 51 CD GLU A 4 -9.489 8.642 0.360 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.024 9.620 -0.136 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.871 8.101 1.385 1.00 0.00 O ATOM 0 H GLU A 4 -6.572 6.449 -0.853 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.842 9.197 -1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.770 8.193 1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.123 9.723 0.439 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.310 8.273 -1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.252 6.973 -0.240 1.00 0.00 H new ATOM 60 N GLN A 5 -3.880 7.450 0.383 1.00 0.00 N ATOM 61 CA GLN A 5 -2.586 7.510 1.128 1.00 0.00 C ATOM 62 C GLN A 5 -1.403 7.511 0.152 1.00 0.00 C ATOM 63 O GLN A 5 -0.383 8.118 0.407 1.00 0.00 O ATOM 64 CB GLN A 5 -2.477 6.291 2.047 1.00 0.00 C ATOM 65 CG GLN A 5 -3.673 6.261 3.001 1.00 0.00 C ATOM 66 CD GLN A 5 -3.533 5.078 3.960 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.387 4.850 4.793 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.483 4.309 3.874 1.00 0.00 N ATOM 0 H GLN A 5 -4.222 6.510 0.182 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.560 8.428 1.715 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.449 5.377 1.454 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.547 6.332 2.614 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.727 7.194 3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.601 6.176 2.435 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.766 4.501 3.174 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.379 3.516 4.507 1.00 0.00 H new ATOM 77 N CYS A 6 -1.509 6.810 -0.949 1.00 0.00 N ATOM 78 CA CYS A 6 -0.376 6.748 -1.913 1.00 0.00 C ATOM 79 C CYS A 6 -0.537 7.783 -3.032 1.00 0.00 C ATOM 80 O CYS A 6 0.434 8.263 -3.579 1.00 0.00 O ATOM 81 CB CYS A 6 -0.351 5.349 -2.519 1.00 0.00 C ATOM 82 SG CYS A 6 -0.724 4.137 -1.232 1.00 0.00 S ATOM 0 H CYS A 6 -2.336 6.277 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 6 0.554 6.967 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.080 5.276 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.627 5.146 -2.954 1.00 0.00 H new ATOM 87 N CYS A 7 -1.746 8.120 -3.397 1.00 0.00 N ATOM 88 CA CYS A 7 -1.943 9.114 -4.501 1.00 0.00 C ATOM 89 C CYS A 7 -2.077 10.519 -3.918 1.00 0.00 C ATOM 90 O CYS A 7 -1.245 11.374 -4.149 1.00 0.00 O ATOM 91 CB CYS A 7 -3.206 8.751 -5.291 1.00 0.00 C ATOM 92 SG CYS A 7 -3.199 9.576 -6.912 1.00 0.00 S ATOM 0 H CYS A 7 -2.603 7.754 -2.983 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.081 9.092 -5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.260 7.671 -5.426 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.092 9.047 -4.729 1.00 0.00 H new ATOM 97 N THR A 8 -3.101 10.769 -3.153 1.00 0.00 N ATOM 98 CA THR A 8 -3.256 12.113 -2.557 1.00 0.00 C ATOM 99 C THR A 8 -2.033 12.383 -1.686 1.00 0.00 C ATOM 100 O THR A 8 -1.848 13.460 -1.156 1.00 0.00 O ATOM 101 CB THR A 8 -4.528 12.134 -1.708 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.558 11.430 -2.386 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.962 13.573 -1.480 1.00 0.00 C ATOM 0 H THR A 8 -3.833 10.099 -2.918 1.00 0.00 H new ATOM 0 HA THR A 8 -3.336 12.879 -3.328 1.00 0.00 H new ATOM 0 HB THR A 8 -4.333 11.658 -0.747 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.374 11.441 -1.843 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.869 13.588 -0.875 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.170 14.114 -0.961 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.159 14.050 -2.440 1.00 0.00 H new ATOM 111 N SER A 9 -1.198 11.393 -1.543 1.00 0.00 N ATOM 112 CA SER A 9 0.024 11.549 -0.717 1.00 0.00 C ATOM 113 C SER A 9 1.031 10.480 -1.115 1.00 0.00 C ATOM 114 O SER A 9 1.127 10.092 -2.262 1.00 0.00 O ATOM 115 CB SER A 9 -0.332 11.366 0.752 1.00 0.00 C ATOM 116 OG SER A 9 0.833 11.540 1.547 1.00 0.00 O ATOM 0 H SER A 9 -1.314 10.474 -1.969 1.00 0.00 H new ATOM 0 HA SER A 9 0.447 12.541 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.096 12.086 1.045 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.751 10.373 0.915 1.00 0.00 H new ATOM 0 HG SER A 9 0.604 11.424 2.493 1.00 0.00 H new ATOM 122 N ILE A 10 1.785 10.007 -0.165 1.00 0.00 N ATOM 123 CA ILE A 10 2.805 8.963 -0.435 1.00 0.00 C ATOM 124 C ILE A 10 2.631 7.833 0.581 1.00 0.00 C ATOM 125 O ILE A 10 2.319 8.074 1.731 1.00 0.00 O ATOM 126 CB ILE A 10 4.164 9.608 -0.261 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.307 10.753 -1.262 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.271 8.577 -0.489 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.591 11.543 -0.982 1.00 0.00 C ATOM 0 H ILE A 10 1.735 10.308 0.808 1.00 0.00 H new ATOM 0 HA ILE A 10 2.704 8.554 -1.440 1.00 0.00 H new ATOM 0 HB ILE A 10 4.253 9.995 0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.329 10.358 -2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.443 11.414 -1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.243 9.053 -0.361 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.167 7.766 0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.193 8.177 -1.500 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.682 12.356 -1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.553 11.954 0.027 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.452 10.881 -1.072 1.00 0.00 H new ATOM 141 N CYS A 11 2.814 6.602 0.169 1.00 0.00 N ATOM 142 CA CYS A 11 2.641 5.449 1.113 1.00 0.00 C ATOM 143 C CYS A 11 3.992 4.817 1.444 1.00 0.00 C ATOM 144 O CYS A 11 4.910 4.824 0.647 1.00 0.00 O ATOM 145 CB CYS A 11 1.754 4.389 0.457 1.00 0.00 C ATOM 146 SG CYS A 11 0.038 4.954 0.448 1.00 0.00 S ATOM 0 H CYS A 11 3.076 6.344 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 11 2.183 5.818 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.090 4.199 -0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.834 3.447 0.999 1.00 0.00 H new ATOM 151 N SER A 12 4.104 4.244 2.615 1.00 0.00 N ATOM 152 CA SER A 12 5.374 3.572 3.020 1.00 0.00 C ATOM 153 C SER A 12 5.195 2.066 2.845 1.00 0.00 C ATOM 154 O SER A 12 4.116 1.536 3.029 1.00 0.00 O ATOM 155 CB SER A 12 5.678 3.885 4.485 1.00 0.00 C ATOM 156 OG SER A 12 6.003 5.263 4.613 1.00 0.00 O ATOM 0 H SER A 12 3.362 4.213 3.314 1.00 0.00 H new ATOM 0 HA SER A 12 6.200 3.928 2.405 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.816 3.644 5.107 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.507 3.270 4.836 1.00 0.00 H new ATOM 0 HG SER A 12 6.197 5.468 5.552 1.00 0.00 H new ATOM 162 N LEU A 13 6.237 1.375 2.479 1.00 0.00 N ATOM 163 CA LEU A 13 6.139 -0.094 2.275 1.00 0.00 C ATOM 164 C LEU A 13 5.330 -0.736 3.408 1.00 0.00 C ATOM 165 O LEU A 13 4.622 -1.696 3.203 1.00 0.00 O ATOM 166 CB LEU A 13 7.570 -0.671 2.249 1.00 0.00 C ATOM 167 CG LEU A 13 7.685 -1.821 1.235 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.422 -1.307 -0.199 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.095 -2.417 1.333 1.00 0.00 C ATOM 0 H LEU A 13 7.162 1.771 2.311 1.00 0.00 H new ATOM 0 HA LEU A 13 5.630 -0.308 1.335 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.278 0.117 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.839 -1.030 3.243 1.00 0.00 H new ATOM 0 HG LEU A 13 6.941 -2.585 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.508 -2.134 -0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.419 -0.884 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.154 -0.539 -0.450 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.195 -3.235 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.832 -1.647 1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.262 -2.793 2.342 1.00 0.00 H new ATOM 181 N TYR A 14 5.425 -0.223 4.599 1.00 0.00 N ATOM 182 CA TYR A 14 4.648 -0.841 5.710 1.00 0.00 C ATOM 183 C TYR A 14 3.154 -0.684 5.411 1.00 0.00 C ATOM 184 O TYR A 14 2.352 -1.540 5.729 1.00 0.00 O ATOM 185 CB TYR A 14 5.037 -0.175 7.054 1.00 0.00 C ATOM 186 CG TYR A 14 3.901 0.662 7.610 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.973 2.051 7.570 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.785 0.035 8.168 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.930 2.825 8.092 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.738 0.802 8.689 1.00 0.00 C ATOM 191 CZ TYR A 14 1.811 2.200 8.654 1.00 0.00 C ATOM 192 OH TYR A 14 0.781 2.959 9.170 1.00 0.00 O ATOM 0 H TYR A 14 5.996 0.584 4.852 1.00 0.00 H new ATOM 0 HA TYR A 14 4.876 -1.904 5.793 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.311 -0.944 7.776 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.916 0.453 6.909 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.836 2.533 7.135 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.730 -1.043 8.197 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.989 3.903 8.061 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.874 0.317 9.118 1.00 0.00 H new ATOM 0 HH TYR A 14 0.082 2.368 9.520 1.00 0.00 H new ATOM 202 N GLN A 15 2.776 0.404 4.802 1.00 0.00 N ATOM 203 CA GLN A 15 1.345 0.608 4.485 1.00 0.00 C ATOM 204 C GLN A 15 1.003 -0.236 3.263 1.00 0.00 C ATOM 205 O GLN A 15 -0.091 -0.733 3.123 1.00 0.00 O ATOM 206 CB GLN A 15 1.087 2.082 4.173 1.00 0.00 C ATOM 207 CG GLN A 15 1.659 2.953 5.288 1.00 0.00 C ATOM 208 CD GLN A 15 1.503 4.422 4.905 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.905 5.303 5.638 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.931 4.720 3.774 1.00 0.00 N ATOM 0 H GLN A 15 3.399 1.158 4.512 1.00 0.00 H new ATOM 0 HA GLN A 15 0.729 0.315 5.335 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.545 2.347 3.220 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.016 2.260 4.072 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.141 2.752 6.226 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.711 2.716 5.448 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.595 3.977 3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.819 5.696 3.501 1.00 0.00 H new ATOM 219 N LEU A 16 1.946 -0.396 2.375 1.00 0.00 N ATOM 220 CA LEU A 16 1.709 -1.202 1.153 1.00 0.00 C ATOM 221 C LEU A 16 1.664 -2.685 1.528 1.00 0.00 C ATOM 222 O LEU A 16 0.750 -3.400 1.170 1.00 0.00 O ATOM 223 CB LEU A 16 2.870 -0.931 0.177 1.00 0.00 C ATOM 224 CG LEU A 16 2.415 -1.031 -1.289 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.276 -0.035 -1.578 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.612 -0.743 -2.219 1.00 0.00 C ATOM 0 H LEU A 16 2.881 0.004 2.449 1.00 0.00 H new ATOM 0 HA LEU A 16 0.761 -0.934 0.686 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.279 0.062 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.673 -1.646 0.359 1.00 0.00 H new ATOM 0 HG LEU A 16 2.042 -2.039 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.971 -0.124 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.427 -0.256 -0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.623 0.980 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.291 -0.814 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.991 0.260 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.401 -1.472 -2.033 1.00 0.00 H new ATOM 238 N GLU A 17 2.642 -3.147 2.252 1.00 0.00 N ATOM 239 CA GLU A 17 2.650 -4.580 2.656 1.00 0.00 C ATOM 240 C GLU A 17 1.415 -4.841 3.509 1.00 0.00 C ATOM 241 O GLU A 17 0.975 -5.960 3.682 1.00 0.00 O ATOM 242 CB GLU A 17 3.903 -4.872 3.490 1.00 0.00 C ATOM 243 CG GLU A 17 5.163 -4.543 2.678 1.00 0.00 C ATOM 244 CD GLU A 17 6.336 -4.263 3.623 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.130 -3.560 4.599 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.419 -4.756 3.354 1.00 0.00 O ATOM 0 H GLU A 17 3.435 -2.597 2.581 1.00 0.00 H new ATOM 0 HA GLU A 17 2.649 -5.218 1.772 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.886 -4.281 4.406 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.916 -5.921 3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.408 -5.375 2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.981 -3.675 2.044 1.00 0.00 H new ATOM 253 N ASN A 18 0.874 -3.795 4.056 1.00 0.00 N ATOM 254 CA ASN A 18 -0.326 -3.917 4.930 1.00 0.00 C ATOM 255 C ASN A 18 -1.559 -4.320 4.094 1.00 0.00 C ATOM 256 O ASN A 18 -2.426 -5.025 4.569 1.00 0.00 O ATOM 257 CB ASN A 18 -0.542 -2.551 5.622 1.00 0.00 C ATOM 258 CG ASN A 18 -0.153 -2.608 7.092 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.429 -3.576 7.772 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.483 -1.603 7.614 1.00 0.00 N ATOM 0 H ASN A 18 1.217 -2.842 3.934 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.179 -4.693 5.681 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.049 -1.787 5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.588 -2.256 5.531 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.752 -1.625 8.598 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.713 -0.792 7.040 1.00 0.00 H new ATOM 267 N TYR A 19 -1.649 -3.893 2.856 1.00 0.00 N ATOM 268 CA TYR A 19 -2.835 -4.282 2.023 1.00 0.00 C ATOM 269 C TYR A 19 -2.570 -5.635 1.370 1.00 0.00 C ATOM 270 O TYR A 19 -3.439 -6.215 0.750 1.00 0.00 O ATOM 271 CB TYR A 19 -3.085 -3.238 0.931 1.00 0.00 C ATOM 272 CG TYR A 19 -3.449 -1.914 1.563 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.759 -1.669 2.002 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.472 -0.930 1.704 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.082 -0.435 2.587 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.792 0.302 2.286 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.097 0.550 2.730 1.00 0.00 C ATOM 278 OH TYR A 19 -4.412 1.764 3.304 1.00 0.00 O ATOM 0 H TYR A 19 -0.963 -3.299 2.390 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.713 -4.341 2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.194 -3.124 0.313 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.888 -3.571 0.274 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.518 -2.429 1.890 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.465 -1.119 1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.089 -0.245 2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.032 1.062 2.393 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.760 1.973 4.005 1.00 0.00 H new ATOM 288 N CYS A 20 -1.374 -6.150 1.503 1.00 0.00 N ATOM 289 CA CYS A 20 -1.058 -7.471 0.888 1.00 0.00 C ATOM 290 C CYS A 20 -1.283 -8.581 1.912 1.00 0.00 C ATOM 291 O CYS A 20 -1.006 -8.426 3.085 1.00 0.00 O ATOM 292 CB CYS A 20 0.397 -7.491 0.420 1.00 0.00 C ATOM 293 SG CYS A 20 0.890 -9.189 0.036 1.00 0.00 S ATOM 0 H CYS A 20 -0.605 -5.712 2.010 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.712 -7.632 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.515 -6.860 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.044 -7.080 1.195 1.00 0.00 H new ATOM 298 N ASN A 21 -1.785 -9.702 1.466 1.00 0.00 N ATOM 299 CA ASN A 21 -2.043 -10.851 2.382 1.00 0.00 C ATOM 300 C ASN A 21 -1.008 -11.948 2.106 1.00 0.00 C ATOM 301 O ASN A 21 -1.012 -12.475 1.005 1.00 0.00 O ATOM 302 CB ASN A 21 -3.463 -11.389 2.126 1.00 0.00 C ATOM 303 CG ASN A 21 -3.864 -11.156 0.672 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.767 -10.056 0.166 1.00 0.00 O ATOM 305 ND2 ASN A 21 -4.328 -12.151 -0.023 1.00 0.00 N ATOM 306 OXT ASN A 21 -0.231 -12.241 2.999 1.00 0.00 O ATOM 0 H ASN A 21 -2.031 -9.872 0.491 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.963 -10.532 3.421 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.502 -12.454 2.355 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.172 -10.894 2.790 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.610 -12.008 -0.993 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.410 -13.075 0.401 1.00 0.00 H new ATOM 314 N PHE B 22 12.149 1.115 0.129 1.00 0.00 N ATOM 315 CA PHE B 22 11.336 1.558 -1.039 1.00 0.00 C ATOM 316 C PHE B 22 11.375 3.088 -1.129 1.00 0.00 C ATOM 317 O PHE B 22 11.632 3.768 -0.156 1.00 0.00 O ATOM 318 CB PHE B 22 9.885 1.074 -0.858 1.00 0.00 C ATOM 319 CG PHE B 22 9.226 0.882 -2.207 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.362 1.860 -2.717 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.480 -0.279 -2.944 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.755 1.674 -3.966 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.874 -0.465 -4.191 1.00 0.00 C ATOM 324 CZ PHE B 22 8.011 0.512 -4.702 1.00 0.00 C ATOM 0 HA PHE B 22 11.741 1.136 -1.959 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.873 0.136 -0.303 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.323 1.799 -0.270 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.164 2.756 -2.148 1.00 0.00 H new ATOM 0 HD2 PHE B 22 10.145 -1.033 -2.550 1.00 0.00 H new ATOM 0 HE1 PHE B 22 7.090 2.428 -4.361 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.072 -1.362 -4.759 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.543 0.369 -5.665 1.00 0.00 H new ATOM 336 N VAL B 23 11.126 3.635 -2.288 1.00 0.00 N ATOM 337 CA VAL B 23 11.155 5.118 -2.430 1.00 0.00 C ATOM 338 C VAL B 23 9.825 5.709 -1.969 1.00 0.00 C ATOM 339 O VAL B 23 8.797 5.062 -2.009 1.00 0.00 O ATOM 340 CB VAL B 23 11.383 5.494 -3.895 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.179 5.050 -4.732 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.544 7.012 -4.004 1.00 0.00 C ATOM 0 H VAL B 23 10.904 3.120 -3.140 1.00 0.00 H new ATOM 0 HA VAL B 23 11.965 5.514 -1.818 1.00 0.00 H new ATOM 0 HB VAL B 23 12.282 5.000 -4.264 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.343 5.318 -5.776 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.057 3.970 -4.650 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.279 5.545 -4.367 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.707 7.287 -5.046 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.642 7.501 -3.637 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.398 7.331 -3.407 1.00 0.00 H new ATOM 352 N ASN B 24 9.838 6.946 -1.547 1.00 0.00 N ATOM 353 CA ASN B 24 8.579 7.613 -1.093 1.00 0.00 C ATOM 354 C ASN B 24 8.071 8.509 -2.228 1.00 0.00 C ATOM 355 O ASN B 24 8.430 9.666 -2.324 1.00 0.00 O ATOM 356 CB ASN B 24 8.854 8.462 0.175 1.00 0.00 C ATOM 357 CG ASN B 24 10.361 8.552 0.439 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.134 8.807 -0.464 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.813 8.353 1.647 1.00 0.00 N ATOM 0 H ASN B 24 10.674 7.529 -1.497 1.00 0.00 H new ATOM 0 HA ASN B 24 7.827 6.863 -0.846 1.00 0.00 H new ATOM 0 HB2 ASN B 24 8.440 9.462 0.048 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.353 8.017 1.035 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.814 8.411 1.833 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.165 8.139 2.405 1.00 0.00 H new ATOM 366 N GLN B 25 7.247 7.974 -3.089 1.00 0.00 N ATOM 367 CA GLN B 25 6.707 8.771 -4.233 1.00 0.00 C ATOM 368 C GLN B 25 5.194 8.573 -4.327 1.00 0.00 C ATOM 369 O GLN B 25 4.676 7.509 -4.051 1.00 0.00 O ATOM 370 CB GLN B 25 7.363 8.283 -5.528 1.00 0.00 C ATOM 371 CG GLN B 25 7.067 9.262 -6.664 1.00 0.00 C ATOM 372 CD GLN B 25 5.618 9.104 -7.106 1.00 0.00 C ATOM 373 OE1 GLN B 25 4.851 10.046 -7.076 1.00 0.00 O ATOM 374 NE2 GLN B 25 5.211 7.940 -7.520 1.00 0.00 N ATOM 0 H GLN B 25 6.921 7.008 -3.049 1.00 0.00 H new ATOM 0 HA GLN B 25 6.923 9.828 -4.080 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.440 8.191 -5.388 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.989 7.292 -5.784 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.248 10.285 -6.333 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.737 9.075 -7.503 1.00 0.00 H new ATOM 0 HE21 GLN B 25 5.858 7.152 -7.543 1.00 0.00 H new ATOM 0 HE22 GLN B 25 4.245 7.815 -7.821 1.00 0.00 H new ATOM 383 N HIS B 26 4.481 9.596 -4.711 1.00 0.00 N ATOM 384 CA HIS B 26 3.006 9.484 -4.822 1.00 0.00 C ATOM 385 C HIS B 26 2.625 8.552 -5.970 1.00 0.00 C ATOM 386 O HIS B 26 2.798 8.872 -7.129 1.00 0.00 O ATOM 387 CB HIS B 26 2.437 10.872 -5.092 1.00 0.00 C ATOM 388 CG HIS B 26 3.124 11.852 -4.201 1.00 0.00 C ATOM 389 ND1 HIS B 26 4.484 12.105 -4.266 1.00 0.00 N ATOM 390 CD2 HIS B 26 2.649 12.619 -3.192 1.00 0.00 C ATOM 391 CE1 HIS B 26 4.767 12.998 -3.301 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.680 13.346 -2.625 1.00 0.00 N ATOM 0 H HIS B 26 4.863 10.510 -4.954 1.00 0.00 H new ATOM 0 HA HIS B 26 2.603 9.076 -3.895 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.584 11.144 -6.137 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.363 10.882 -4.908 1.00 0.00 H new ATOM 0 HD2 HIS B 26 1.617 12.658 -2.876 1.00 0.00 H new ATOM 0 HE1 HIS B 26 5.756 13.384 -3.101 1.00 0.00 H new ATOM 0 HE2 HIS B 26 3.618 14.008 -1.852 1.00 0.00 H new ATOM 401 N LEU B 27 2.096 7.403 -5.655 1.00 0.00 N ATOM 402 CA LEU B 27 1.689 6.447 -6.719 1.00 0.00 C ATOM 403 C LEU B 27 0.217 6.670 -7.067 1.00 0.00 C ATOM 404 O LEU B 27 -0.576 7.070 -6.240 1.00 0.00 O ATOM 405 CB LEU B 27 1.855 5.013 -6.217 1.00 0.00 C ATOM 406 CG LEU B 27 3.217 4.834 -5.532 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.208 3.542 -4.719 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.315 4.753 -6.592 1.00 0.00 C ATOM 0 H LEU B 27 1.928 7.084 -4.701 1.00 0.00 H new ATOM 0 HA LEU B 27 2.314 6.608 -7.598 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.055 4.772 -5.516 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.768 4.317 -7.052 1.00 0.00 H new ATOM 0 HG LEU B 27 3.406 5.682 -4.874 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.174 3.412 -4.231 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.424 3.593 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU B 27 3.019 2.697 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.282 4.626 -6.105 1.00 0.00 H new ATOM 0 HD22 LEU B 27 4.125 3.904 -7.249 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.322 5.671 -7.179 1.00 0.00 H new ATOM 420 N CYS B 28 -0.148 6.388 -8.282 1.00 0.00 N ATOM 421 CA CYS B 28 -1.562 6.553 -8.710 1.00 0.00 C ATOM 422 C CYS B 28 -1.808 5.630 -9.903 1.00 0.00 C ATOM 423 O CYS B 28 -0.931 4.901 -10.319 1.00 0.00 O ATOM 424 CB CYS B 28 -1.815 8.003 -9.125 1.00 0.00 C ATOM 425 SG CYS B 28 -1.415 9.115 -7.754 1.00 0.00 S ATOM 0 H CYS B 28 0.482 6.045 -9.008 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.234 6.302 -7.889 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.208 8.252 -9.996 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -2.858 8.131 -9.416 1.00 0.00 H new ATOM 430 N GLY B 29 -2.986 5.646 -10.463 1.00 0.00 N ATOM 431 CA GLY B 29 -3.253 4.756 -11.627 1.00 0.00 C ATOM 432 C GLY B 29 -2.806 3.335 -11.291 1.00 0.00 C ATOM 433 O GLY B 29 -2.962 2.870 -10.179 1.00 0.00 O ATOM 0 H GLY B 29 -3.768 6.231 -10.169 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.315 4.767 -11.871 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.720 5.119 -12.506 1.00 0.00 H new ATOM 437 N SER B 30 -2.252 2.643 -12.242 1.00 0.00 N ATOM 438 CA SER B 30 -1.794 1.250 -11.980 1.00 0.00 C ATOM 439 C SER B 30 -0.448 1.272 -11.245 1.00 0.00 C ATOM 440 O SER B 30 -0.049 0.295 -10.643 1.00 0.00 O ATOM 441 CB SER B 30 -1.647 0.500 -13.305 1.00 0.00 C ATOM 442 OG SER B 30 -2.714 0.866 -14.170 1.00 0.00 O ATOM 0 H SER B 30 -2.095 2.980 -13.192 1.00 0.00 H new ATOM 0 HA SER B 30 -2.531 0.742 -11.358 1.00 0.00 H new ATOM 0 HB2 SER B 30 -0.689 0.739 -13.768 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.657 -0.576 -13.131 1.00 0.00 H new ATOM 0 HG SER B 30 -2.623 0.389 -15.021 1.00 0.00 H new ATOM 448 N ASP B 31 0.255 2.377 -11.279 1.00 0.00 N ATOM 449 CA ASP B 31 1.570 2.443 -10.567 1.00 0.00 C ATOM 450 C ASP B 31 1.388 1.900 -9.152 1.00 0.00 C ATOM 451 O ASP B 31 2.055 0.976 -8.731 1.00 0.00 O ATOM 452 CB ASP B 31 2.046 3.897 -10.490 1.00 0.00 C ATOM 453 CG ASP B 31 1.979 4.532 -11.880 1.00 0.00 C ATOM 454 OD1 ASP B 31 2.006 3.792 -12.850 1.00 0.00 O ATOM 455 OD2 ASP B 31 1.902 5.748 -11.951 1.00 0.00 O ATOM 0 H ASP B 31 -0.021 3.230 -11.765 1.00 0.00 H new ATOM 0 HA ASP B 31 2.310 1.852 -11.107 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.424 4.458 -9.792 1.00 0.00 H new ATOM 0 HB3 ASP B 31 3.067 3.937 -10.110 1.00 0.00 H new ATOM 460 N LEU B 32 0.468 2.463 -8.427 1.00 0.00 N ATOM 461 CA LEU B 32 0.199 1.991 -7.045 1.00 0.00 C ATOM 462 C LEU B 32 0.002 0.475 -7.075 1.00 0.00 C ATOM 463 O LEU B 32 0.684 -0.265 -6.394 1.00 0.00 O ATOM 464 CB LEU B 32 -1.075 2.680 -6.552 1.00 0.00 C ATOM 465 CG LEU B 32 -1.548 2.077 -5.228 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.440 2.188 -4.176 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.779 2.848 -4.761 1.00 0.00 C ATOM 0 H LEU B 32 -0.116 3.240 -8.737 1.00 0.00 H new ATOM 0 HA LEU B 32 1.028 2.228 -6.378 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -0.890 3.746 -6.424 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -1.860 2.581 -7.302 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.793 1.024 -5.366 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.786 1.756 -3.237 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.443 1.650 -4.520 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.188 3.237 -4.022 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.132 2.433 -3.817 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.520 3.897 -4.621 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.566 2.765 -5.511 1.00 0.00 H new ATOM 479 N VAL B 33 -0.925 0.007 -7.866 1.00 0.00 N ATOM 480 CA VAL B 33 -1.162 -1.460 -7.946 1.00 0.00 C ATOM 481 C VAL B 33 0.154 -2.163 -8.212 1.00 0.00 C ATOM 482 O VAL B 33 0.586 -3.011 -7.457 1.00 0.00 O ATOM 483 CB VAL B 33 -2.108 -1.775 -9.110 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.025 -3.274 -9.461 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.533 -1.415 -8.709 1.00 0.00 C ATOM 0 H VAL B 33 -1.527 0.578 -8.459 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.600 -1.797 -7.006 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.817 -1.192 -9.984 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.700 -3.492 -10.289 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.004 -3.524 -9.749 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.313 -3.867 -8.593 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.210 -1.637 -9.534 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.823 -1.997 -7.834 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.587 -0.353 -8.472 1.00 0.00 H new ATOM 495 N GLU B 34 0.769 -1.829 -9.312 1.00 0.00 N ATOM 496 CA GLU B 34 2.039 -2.470 -9.697 1.00 0.00 C ATOM 497 C GLU B 34 2.917 -2.635 -8.462 1.00 0.00 C ATOM 498 O GLU B 34 3.528 -3.662 -8.253 1.00 0.00 O ATOM 499 CB GLU B 34 2.719 -1.577 -10.725 1.00 0.00 C ATOM 500 CG GLU B 34 2.143 -1.851 -12.124 1.00 0.00 C ATOM 501 CD GLU B 34 2.847 -3.056 -12.754 1.00 0.00 C ATOM 502 OE1 GLU B 34 2.370 -4.162 -12.563 1.00 0.00 O ATOM 503 OE2 GLU B 34 3.852 -2.851 -13.415 1.00 0.00 O ATOM 0 H GLU B 34 0.431 -1.124 -9.967 1.00 0.00 H new ATOM 0 HA GLU B 34 1.865 -3.457 -10.125 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.573 -0.529 -10.462 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.794 -1.760 -10.723 1.00 0.00 H new ATOM 0 HG2 GLU B 34 1.072 -2.041 -12.054 1.00 0.00 H new ATOM 0 HG3 GLU B 34 2.271 -0.973 -12.757 1.00 0.00 H new ATOM 510 N ALA B 35 2.951 -1.640 -7.624 1.00 0.00 N ATOM 511 CA ALA B 35 3.754 -1.757 -6.388 1.00 0.00 C ATOM 512 C ALA B 35 3.249 -2.975 -5.622 1.00 0.00 C ATOM 513 O ALA B 35 3.970 -3.918 -5.409 1.00 0.00 O ATOM 514 CB ALA B 35 3.584 -0.485 -5.557 1.00 0.00 C ATOM 0 H ALA B 35 2.458 -0.755 -7.744 1.00 0.00 H new ATOM 0 HA ALA B 35 4.814 -1.878 -6.614 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.174 -0.565 -4.644 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.924 0.375 -6.134 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.533 -0.356 -5.300 1.00 0.00 H new ATOM 520 N LEU B 36 2.004 -2.990 -5.239 1.00 0.00 N ATOM 521 CA LEU B 36 1.477 -4.186 -4.526 1.00 0.00 C ATOM 522 C LEU B 36 1.828 -5.420 -5.347 1.00 0.00 C ATOM 523 O LEU B 36 2.366 -6.386 -4.846 1.00 0.00 O ATOM 524 CB LEU B 36 -0.042 -4.089 -4.399 1.00 0.00 C ATOM 525 CG LEU B 36 -0.420 -2.956 -3.432 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.842 -2.495 -3.727 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.363 -3.458 -1.989 1.00 0.00 C ATOM 0 H LEU B 36 1.334 -2.235 -5.386 1.00 0.00 H new ATOM 0 HA LEU B 36 1.914 -4.246 -3.529 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.486 -3.905 -5.378 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.446 -5.035 -4.038 1.00 0.00 H new ATOM 0 HG LEU B 36 0.282 -2.132 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.113 -1.691 -3.043 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.902 -2.133 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.530 -3.330 -3.596 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.632 -2.648 -1.311 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.063 -4.284 -1.863 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.647 -3.800 -1.762 1.00 0.00 H new ATOM 539 N TYR B 37 1.550 -5.380 -6.619 1.00 0.00 N ATOM 540 CA TYR B 37 1.893 -6.533 -7.484 1.00 0.00 C ATOM 541 C TYR B 37 3.382 -6.832 -7.283 1.00 0.00 C ATOM 542 O TYR B 37 3.839 -7.942 -7.454 1.00 0.00 O ATOM 543 CB TYR B 37 1.606 -6.163 -8.945 1.00 0.00 C ATOM 544 CG TYR B 37 1.537 -7.416 -9.786 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.294 -7.955 -10.141 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.717 -8.039 -10.213 1.00 0.00 C ATOM 547 CE1 TYR B 37 0.231 -9.115 -10.921 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.653 -9.200 -10.993 1.00 0.00 C ATOM 549 CZ TYR B 37 1.410 -9.738 -11.347 1.00 0.00 C ATOM 550 OH TYR B 37 1.347 -10.881 -12.117 1.00 0.00 O ATOM 0 H TYR B 37 1.100 -4.597 -7.094 1.00 0.00 H new ATOM 0 HA TYR B 37 1.302 -7.413 -7.231 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.666 -5.616 -9.013 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.387 -5.503 -9.323 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.616 -7.475 -9.813 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.676 -7.624 -9.941 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.728 -9.530 -11.195 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.563 -9.681 -11.322 1.00 0.00 H new ATOM 0 HH TYR B 37 2.255 -11.184 -12.327 1.00 0.00 H new ATOM 560 N LEU B 38 4.128 -5.832 -6.890 1.00 0.00 N ATOM 561 CA LEU B 38 5.580 -6.009 -6.631 1.00 0.00 C ATOM 562 C LEU B 38 5.754 -6.513 -5.189 1.00 0.00 C ATOM 563 O LEU B 38 6.232 -7.603 -4.944 1.00 0.00 O ATOM 564 CB LEU B 38 6.251 -4.635 -6.804 1.00 0.00 C ATOM 565 CG LEU B 38 7.712 -4.773 -7.242 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.796 -5.052 -8.744 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.426 -3.456 -6.943 1.00 0.00 C ATOM 0 H LEU B 38 3.782 -4.885 -6.736 1.00 0.00 H new ATOM 0 HA LEU B 38 6.030 -6.728 -7.315 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.702 -4.052 -7.544 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.203 -4.085 -5.864 1.00 0.00 H new ATOM 0 HG LEU B 38 8.176 -5.600 -6.705 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.841 -5.147 -9.038 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.269 -5.978 -8.972 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.338 -4.229 -9.293 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.470 -3.531 -7.247 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.945 -2.648 -7.494 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.374 -3.248 -5.874 1.00 0.00 H new ATOM 579 N VAL B 39 5.349 -5.708 -4.242 1.00 0.00 N ATOM 580 CA VAL B 39 5.450 -6.082 -2.804 1.00 0.00 C ATOM 581 C VAL B 39 4.765 -7.426 -2.567 1.00 0.00 C ATOM 582 O VAL B 39 5.355 -8.365 -2.071 1.00 0.00 O ATOM 583 CB VAL B 39 4.732 -5.006 -1.976 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.922 -5.252 -0.485 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.297 -3.638 -2.318 1.00 0.00 C ATOM 0 H VAL B 39 4.944 -4.787 -4.411 1.00 0.00 H new ATOM 0 HA VAL B 39 6.498 -6.158 -2.515 1.00 0.00 H new ATOM 0 HB VAL B 39 3.669 -5.048 -2.213 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.404 -4.477 0.080 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.513 -6.227 -0.222 1.00 0.00 H new ATOM 0 HG13 VAL B 39 5.985 -5.228 -0.245 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.786 -2.876 -1.729 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.363 -3.618 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.148 -3.438 -3.379 1.00 0.00 H new ATOM 595 N CYS B 40 3.512 -7.506 -2.898 1.00 0.00 N ATOM 596 CA CYS B 40 2.747 -8.763 -2.679 1.00 0.00 C ATOM 597 C CYS B 40 3.229 -9.858 -3.639 1.00 0.00 C ATOM 598 O CYS B 40 3.186 -11.028 -3.327 1.00 0.00 O ATOM 599 CB CYS B 40 1.258 -8.456 -2.906 1.00 0.00 C ATOM 600 SG CYS B 40 0.216 -9.495 -1.847 1.00 0.00 S ATOM 0 H CYS B 40 2.976 -6.745 -3.316 1.00 0.00 H new ATOM 0 HA CYS B 40 2.902 -9.128 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.063 -7.404 -2.696 1.00 0.00 H new ATOM 0 HB3 CYS B 40 1.003 -8.625 -3.952 1.00 0.00 H new ATOM 605 N GLY B 41 3.695 -9.499 -4.800 1.00 0.00 N ATOM 606 CA GLY B 41 4.172 -10.544 -5.750 1.00 0.00 C ATOM 607 C GLY B 41 3.118 -11.649 -5.874 1.00 0.00 C ATOM 608 O GLY B 41 1.991 -11.405 -6.258 1.00 0.00 O ATOM 0 H GLY B 41 3.767 -8.537 -5.132 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.365 -10.100 -6.727 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.115 -10.965 -5.400 1.00 0.00 H new ATOM 612 N GLU B 42 3.479 -12.866 -5.562 1.00 0.00 N ATOM 613 CA GLU B 42 2.505 -13.994 -5.670 1.00 0.00 C ATOM 614 C GLU B 42 1.629 -14.080 -4.414 1.00 0.00 C ATOM 615 O GLU B 42 0.677 -14.834 -4.368 1.00 0.00 O ATOM 616 CB GLU B 42 3.272 -15.307 -5.843 1.00 0.00 C ATOM 617 CG GLU B 42 4.201 -15.518 -4.646 1.00 0.00 C ATOM 618 CD GLU B 42 5.133 -16.698 -4.923 1.00 0.00 C ATOM 619 OE1 GLU B 42 5.236 -17.089 -6.074 1.00 0.00 O ATOM 620 OE2 GLU B 42 5.730 -17.190 -3.979 1.00 0.00 O ATOM 0 H GLU B 42 4.409 -13.129 -5.236 1.00 0.00 H new ATOM 0 HA GLU B 42 1.861 -13.818 -6.531 1.00 0.00 H new ATOM 0 HB2 GLU B 42 2.574 -16.140 -5.926 1.00 0.00 H new ATOM 0 HB3 GLU B 42 3.851 -15.283 -6.766 1.00 0.00 H new ATOM 0 HG2 GLU B 42 4.784 -14.616 -4.462 1.00 0.00 H new ATOM 0 HG3 GLU B 42 3.615 -15.708 -3.747 1.00 0.00 H new ATOM 627 N ARG B 43 1.938 -13.330 -3.394 1.00 0.00 N ATOM 628 CA ARG B 43 1.111 -13.397 -2.150 1.00 0.00 C ATOM 629 C ARG B 43 -0.319 -12.945 -2.452 1.00 0.00 C ATOM 630 O ARG B 43 -1.233 -13.196 -1.692 1.00 0.00 O ATOM 631 CB ARG B 43 1.696 -12.479 -1.073 1.00 0.00 C ATOM 632 CG ARG B 43 3.010 -13.044 -0.537 1.00 0.00 C ATOM 633 CD ARG B 43 3.561 -12.104 0.544 1.00 0.00 C ATOM 634 NE ARG B 43 5.024 -12.337 0.700 1.00 0.00 N ATOM 635 CZ ARG B 43 5.662 -11.829 1.719 1.00 0.00 C ATOM 636 NH1 ARG B 43 6.944 -12.032 1.854 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.017 -11.117 2.602 1.00 0.00 N ATOM 0 H ARG B 43 2.721 -12.677 -3.364 1.00 0.00 H new ATOM 0 HA ARG B 43 1.111 -14.427 -1.793 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.864 -11.485 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG B 43 0.983 -12.367 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG B 43 2.849 -14.039 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.732 -13.149 -1.347 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.374 -11.066 0.269 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.050 -12.280 1.491 1.00 0.00 H new ATOM 0 HE ARG B 43 5.528 -12.894 0.010 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.448 -12.588 1.163 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.442 -11.635 2.651 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.015 -10.958 2.496 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.515 -10.720 3.399 1.00 0.00 H new ATOM 651 N GLY B 44 -0.518 -12.269 -3.545 1.00 0.00 N ATOM 652 CA GLY B 44 -1.889 -11.788 -3.883 1.00 0.00 C ATOM 653 C GLY B 44 -2.272 -10.664 -2.919 1.00 0.00 C ATOM 654 O GLY B 44 -2.145 -10.800 -1.716 1.00 0.00 O ATOM 0 H GLY B 44 0.207 -12.027 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.919 -11.429 -4.912 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.604 -12.607 -3.810 1.00 0.00 H new ATOM 658 N TYR B 45 -2.729 -9.545 -3.438 1.00 0.00 N ATOM 659 CA TYR B 45 -3.112 -8.394 -2.561 1.00 0.00 C ATOM 660 C TYR B 45 -4.584 -8.053 -2.754 1.00 0.00 C ATOM 661 O TYR B 45 -5.276 -8.647 -3.557 1.00 0.00 O ATOM 662 CB TYR B 45 -2.263 -7.171 -2.922 1.00 0.00 C ATOM 663 CG TYR B 45 -2.405 -6.874 -4.393 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.215 -5.821 -4.824 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.715 -7.651 -5.321 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.336 -5.546 -6.187 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.833 -7.380 -6.689 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.645 -6.326 -7.123 1.00 0.00 C ATOM 669 OH TYR B 45 -2.764 -6.057 -8.471 1.00 0.00 O ATOM 0 H TYR B 45 -2.853 -9.382 -4.437 1.00 0.00 H new ATOM 0 HA TYR B 45 -2.941 -8.672 -1.521 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.580 -6.309 -2.334 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.217 -7.357 -2.677 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.748 -5.219 -4.102 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.088 -8.464 -4.984 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -3.962 -4.732 -6.520 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.299 -7.983 -7.408 1.00 0.00 H new ATOM 0 HH TYR B 45 -3.649 -5.677 -8.652 1.00 0.00 H new ATOM 679 N PHE B 46 -5.060 -7.090 -2.007 1.00 0.00 N ATOM 680 CA PHE B 46 -6.490 -6.668 -2.104 1.00 0.00 C ATOM 681 C PHE B 46 -6.530 -5.186 -2.466 1.00 0.00 C ATOM 682 O PHE B 46 -6.076 -4.340 -1.720 1.00 0.00 O ATOM 683 CB PHE B 46 -7.161 -6.920 -0.751 1.00 0.00 C ATOM 684 CG PHE B 46 -8.422 -6.110 -0.599 1.00 0.00 C ATOM 685 CD1 PHE B 46 -8.367 -4.884 0.053 1.00 0.00 C ATOM 686 CD2 PHE B 46 -9.638 -6.591 -1.094 1.00 0.00 C ATOM 687 CE1 PHE B 46 -9.529 -4.121 0.217 1.00 0.00 C ATOM 688 CE2 PHE B 46 -10.804 -5.833 -0.935 1.00 0.00 C ATOM 689 CZ PHE B 46 -10.750 -4.597 -0.278 1.00 0.00 C ATOM 0 H PHE B 46 -4.510 -6.570 -1.323 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.021 -7.233 -2.870 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.394 -7.980 -0.652 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -6.468 -6.670 0.052 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -7.425 -4.519 0.434 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -9.678 -7.545 -1.598 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -9.484 -3.168 0.724 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -11.744 -6.201 -1.318 1.00 0.00 H new ATOM 0 HZ PHE B 46 -11.649 -4.012 -0.153 1.00 0.00 H new ATOM 699 N TYR B 47 -7.057 -4.876 -3.619 1.00 0.00 N ATOM 700 CA TYR B 47 -7.125 -3.450 -4.073 1.00 0.00 C ATOM 701 C TYR B 47 -8.543 -3.106 -4.533 1.00 0.00 C ATOM 702 O TYR B 47 -9.058 -3.670 -5.479 1.00 0.00 O ATOM 703 CB TYR B 47 -6.156 -3.243 -5.239 1.00 0.00 C ATOM 704 CG TYR B 47 -6.217 -1.802 -5.688 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.515 -0.818 -4.981 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.979 -1.449 -6.808 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.575 0.515 -5.394 1.00 0.00 C ATOM 708 CE2 TYR B 47 -7.038 -0.113 -7.222 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.336 0.870 -6.514 1.00 0.00 C ATOM 710 OH TYR B 47 -6.393 2.187 -6.921 1.00 0.00 O ATOM 0 H TYR B 47 -7.448 -5.553 -4.274 1.00 0.00 H new ATOM 0 HA TYR B 47 -6.853 -2.801 -3.240 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.141 -3.498 -4.933 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.416 -3.905 -6.065 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.927 -1.090 -4.117 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.521 -2.208 -7.353 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.033 1.273 -4.848 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.625 0.159 -8.087 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.964 2.260 -7.714 1.00 0.00 H new