USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 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 34 GLN :FLIP amide:sc= -2.92 F(o=-6.4!,f=-3.9) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= -0.987 USER MOD Single : A 13 SER OG : rot -162:sc= -1.3! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -7.25! C(o=-7.8!,f=-7.2!) USER MOD Single : A 17 MET CE :methyl -155:sc= -6.53! (180deg=-7.15!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -45:sc= -1.57! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -4.4! C(o=-4.4!,f=-4.8!) USER MOD Single : A 46 THR OG1 : rot 103:sc= 1.62 USER MOD Single : A 48 GLN : amide:sc= -12.3! C(o=-12!,f=-15!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.192 -6.883 4.575 1.00 0.00 N ATOM 75 CA ASP A 7 31.006 -7.087 5.763 1.00 0.00 C ATOM 76 C ASP A 7 31.837 -5.850 6.052 1.00 0.00 C ATOM 77 O ASP A 7 32.186 -5.100 5.140 1.00 0.00 O ATOM 78 CB ASP A 7 31.915 -8.310 5.569 1.00 0.00 C ATOM 79 CG ASP A 7 33.167 -8.265 6.426 1.00 0.00 C ATOM 80 OD1 ASP A 7 34.085 -7.487 6.095 1.00 0.00 O ATOM 81 OD2 ASP A 7 33.227 -9.007 7.429 1.00 0.00 O ATOM 0 HA ASP A 7 30.350 -7.267 6.615 1.00 0.00 H new ATOM 0 HB2 ASP A 7 31.353 -9.214 5.805 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.203 -8.378 4.520 1.00 0.00 H new ATOM 86 N PRO A 8 32.173 -5.620 7.328 1.00 0.00 N ATOM 87 CA PRO A 8 32.973 -4.476 7.726 1.00 0.00 C ATOM 88 C PRO A 8 33.995 -4.111 6.658 1.00 0.00 C ATOM 89 O PRO A 8 34.187 -2.947 6.327 1.00 0.00 O ATOM 90 CB PRO A 8 33.655 -4.984 8.990 1.00 0.00 C ATOM 91 CG PRO A 8 32.659 -5.909 9.610 1.00 0.00 C ATOM 92 CD PRO A 8 31.811 -6.462 8.483 1.00 0.00 C ATOM 0 HA PRO A 8 32.389 -3.568 7.876 1.00 0.00 H new ATOM 0 HB2 PRO A 8 34.586 -5.502 8.758 1.00 0.00 H new ATOM 0 HB3 PRO A 8 33.906 -4.163 9.662 1.00 0.00 H new ATOM 0 HG2 PRO A 8 33.161 -6.714 10.146 1.00 0.00 H new ATOM 0 HG3 PRO A 8 32.040 -5.380 10.335 1.00 0.00 H new ATOM 0 HD2 PRO A 8 32.029 -7.513 8.296 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.747 -6.393 8.711 1.00 0.00 H new ATOM 100 N ARG A 9 34.639 -5.124 6.108 1.00 0.00 N ATOM 101 CA ARG A 9 35.632 -4.917 5.068 1.00 0.00 C ATOM 102 C ARG A 9 35.084 -4.021 3.954 1.00 0.00 C ATOM 103 O ARG A 9 35.744 -3.075 3.524 1.00 0.00 O ATOM 104 CB ARG A 9 36.067 -6.262 4.490 1.00 0.00 C ATOM 105 CG ARG A 9 37.035 -7.024 5.382 1.00 0.00 C ATOM 106 CD ARG A 9 36.800 -8.524 5.302 1.00 0.00 C ATOM 107 NE ARG A 9 36.542 -8.964 3.934 1.00 0.00 N ATOM 108 CZ ARG A 9 36.102 -10.179 3.620 1.00 0.00 C ATOM 109 NH1 ARG A 9 35.879 -11.072 4.574 1.00 0.00 N ATOM 110 NH2 ARG A 9 35.888 -10.502 2.352 1.00 0.00 N ATOM 0 H ARG A 9 34.492 -6.100 6.364 1.00 0.00 H new ATOM 0 HA ARG A 9 36.493 -4.418 5.512 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.184 -6.877 4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 9 36.534 -6.097 3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 9 38.059 -6.798 5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 9 36.921 -6.691 6.414 1.00 0.00 H new ATOM 0 HD2 ARG A 9 37.671 -9.049 5.694 1.00 0.00 H new ATOM 0 HD3 ARG A 9 35.954 -8.793 5.935 1.00 0.00 H new ATOM 0 HE ARG A 9 36.709 -8.302 3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 9 36.045 -10.828 5.550 1.00 0.00 H new ATOM 0 HH12 ARG A 9 35.541 -12.004 4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 9 36.061 -9.818 1.615 1.00 0.00 H new ATOM 0 HH22 ARG A 9 35.551 -11.434 2.113 1.00 0.00 H new ATOM 124 N LEU A 10 33.885 -4.339 3.474 1.00 0.00 N ATOM 125 CA LEU A 10 33.265 -3.579 2.398 1.00 0.00 C ATOM 126 C LEU A 10 32.243 -2.571 2.917 1.00 0.00 C ATOM 127 O LEU A 10 32.180 -1.434 2.451 1.00 0.00 O ATOM 128 CB LEU A 10 32.588 -4.532 1.411 1.00 0.00 C ATOM 129 CG LEU A 10 33.533 -5.281 0.468 1.00 0.00 C ATOM 130 CD1 LEU A 10 33.596 -4.589 -0.884 1.00 0.00 C ATOM 131 CD2 LEU A 10 34.923 -5.396 1.073 1.00 0.00 C ATOM 0 H LEU A 10 33.324 -5.120 3.815 1.00 0.00 H new ATOM 0 HA LEU A 10 34.056 -3.020 1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.011 -5.264 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 31.879 -3.962 0.810 1.00 0.00 H new ATOM 0 HG LEU A 10 33.141 -6.288 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 10 34.272 -5.135 -1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 10 32.600 -4.565 -1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 10 33.960 -3.570 -0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 10 35.576 -5.932 0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.325 -4.399 1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 10 34.866 -5.940 2.016 1.00 0.00 H new ATOM 143 N ILE A 11 31.442 -2.982 3.886 1.00 0.00 N ATOM 144 CA ILE A 11 30.435 -2.091 4.439 1.00 0.00 C ATOM 145 C ILE A 11 31.083 -1.015 5.295 1.00 0.00 C ATOM 146 O ILE A 11 30.555 0.086 5.446 1.00 0.00 O ATOM 147 CB ILE A 11 29.385 -2.858 5.269 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.136 -1.998 5.470 1.00 0.00 C ATOM 149 CG2 ILE A 11 29.968 -3.280 6.609 1.00 0.00 C ATOM 150 CD1 ILE A 11 26.956 -2.767 6.024 1.00 0.00 C ATOM 0 H ILE A 11 31.467 -3.913 4.301 1.00 0.00 H new ATOM 0 HA ILE A 11 29.924 -1.622 3.598 1.00 0.00 H new ATOM 0 HB ILE A 11 29.100 -3.758 4.723 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.375 -1.177 6.147 1.00 0.00 H new ATOM 0 HG13 ILE A 11 27.854 -1.553 4.516 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.213 -3.820 7.181 1.00 0.00 H new ATOM 0 HG22 ILE A 11 30.829 -3.927 6.443 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.280 -2.396 7.165 1.00 0.00 H new ATOM 0 HD11 ILE A 11 26.106 -2.095 6.141 1.00 0.00 H new ATOM 0 HD12 ILE A 11 26.691 -3.571 5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 11 27.220 -3.190 6.993 1.00 0.00 H new ATOM 162 N GLU A 12 32.258 -1.336 5.808 1.00 0.00 N ATOM 163 CA GLU A 12 33.016 -0.380 6.605 1.00 0.00 C ATOM 164 C GLU A 12 34.086 0.299 5.756 1.00 0.00 C ATOM 165 O GLU A 12 34.195 1.525 5.730 1.00 0.00 O ATOM 166 CB GLU A 12 33.650 -1.038 7.835 1.00 0.00 C ATOM 167 CG GLU A 12 33.566 -0.191 9.096 1.00 0.00 C ATOM 168 CD GLU A 12 32.138 0.030 9.555 1.00 0.00 C ATOM 169 OE1 GLU A 12 31.465 0.923 8.998 1.00 0.00 O ATOM 170 OE2 GLU A 12 31.691 -0.693 10.470 1.00 0.00 O ATOM 0 H GLU A 12 32.708 -2.244 5.690 1.00 0.00 H new ATOM 0 HA GLU A 12 32.314 0.375 6.960 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.160 -1.994 8.017 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.697 -1.252 7.622 1.00 0.00 H new ATOM 0 HG2 GLU A 12 34.129 -0.676 9.893 1.00 0.00 H new ATOM 0 HG3 GLU A 12 34.039 0.774 8.913 1.00 0.00 H new ATOM 177 N SER A 13 34.908 -0.521 5.106 1.00 0.00 N ATOM 178 CA SER A 13 36.021 -0.030 4.298 1.00 0.00 C ATOM 179 C SER A 13 35.663 0.272 2.837 1.00 0.00 C ATOM 180 O SER A 13 36.144 1.261 2.284 1.00 0.00 O ATOM 181 CB SER A 13 37.155 -1.051 4.339 1.00 0.00 C ATOM 182 OG SER A 13 36.876 -2.074 5.279 1.00 0.00 O ATOM 0 H SER A 13 34.823 -1.537 5.124 1.00 0.00 H new ATOM 0 HA SER A 13 36.319 0.922 4.737 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.294 -1.487 3.350 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.089 -0.554 4.602 1.00 0.00 H new ATOM 0 HG SER A 13 37.706 -2.543 5.508 1.00 0.00 H new ATOM 188 N LEU A 14 34.857 -0.573 2.194 1.00 0.00 N ATOM 189 CA LEU A 14 34.524 -0.335 0.787 1.00 0.00 C ATOM 190 C LEU A 14 33.613 0.871 0.650 1.00 0.00 C ATOM 191 O LEU A 14 33.967 1.848 -0.007 1.00 0.00 O ATOM 192 CB LEU A 14 33.899 -1.569 0.125 1.00 0.00 C ATOM 193 CG LEU A 14 33.589 -1.419 -1.368 1.00 0.00 C ATOM 194 CD1 LEU A 14 32.407 -0.485 -1.577 1.00 0.00 C ATOM 195 CD2 LEU A 14 34.811 -0.913 -2.124 1.00 0.00 C ATOM 0 H LEU A 14 34.433 -1.404 2.607 1.00 0.00 H new ATOM 0 HA LEU A 14 35.457 -0.129 0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.575 -2.414 0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.975 -1.815 0.649 1.00 0.00 H new ATOM 0 HG LEU A 14 33.326 -2.401 -1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.202 -0.391 -2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.530 -0.890 -1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.641 0.496 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 14 34.569 -0.814 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 14 35.108 0.058 -1.727 1.00 0.00 H new ATOM 0 HD23 LEU A 14 35.632 -1.620 -2.004 1.00 0.00 H new ATOM 207 N SER A 15 32.450 0.823 1.286 1.00 0.00 N ATOM 208 CA SER A 15 31.536 1.954 1.224 1.00 0.00 C ATOM 209 C SER A 15 32.333 3.239 1.426 1.00 0.00 C ATOM 210 O SER A 15 32.337 4.125 0.574 1.00 0.00 O ATOM 211 CB SER A 15 30.442 1.834 2.288 1.00 0.00 C ATOM 212 OG SER A 15 29.708 3.041 2.402 1.00 0.00 O ATOM 0 H SER A 15 32.122 0.031 1.839 1.00 0.00 H new ATOM 0 HA SER A 15 31.048 1.969 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 15 29.768 1.017 2.030 1.00 0.00 H new ATOM 0 HB3 SER A 15 30.891 1.585 3.250 1.00 0.00 H new ATOM 0 HG SER A 15 29.014 2.939 3.087 1.00 0.00 H new ATOM 218 N GLN A 16 33.012 3.316 2.565 1.00 0.00 N ATOM 219 CA GLN A 16 33.831 4.469 2.903 1.00 0.00 C ATOM 220 C GLN A 16 34.506 5.042 1.662 1.00 0.00 C ATOM 221 O GLN A 16 34.738 6.247 1.568 1.00 0.00 O ATOM 222 CB GLN A 16 34.894 4.063 3.924 1.00 0.00 C ATOM 223 CG GLN A 16 35.567 5.241 4.603 1.00 0.00 C ATOM 224 CD GLN A 16 36.288 6.147 3.622 1.00 0.00 C ATOM 225 OE1 GLN A 16 36.970 5.544 2.653 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 36.235 7.371 3.734 1.00 0.00 N flip ATOM 0 H GLN A 16 33.009 2.584 3.275 1.00 0.00 H new ATOM 0 HA GLN A 16 33.185 5.237 3.329 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.433 3.431 4.684 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.653 3.460 3.425 1.00 0.00 H new ATOM 0 HG2 GLN A 16 34.818 5.820 5.144 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.279 4.872 5.341 1.00 0.00 H new ATOM 0 HE21 GLN A 16 35.699 7.791 4.494 1.00 0.00 H new ATOM 0 HE22 GLN A 16 36.727 7.966 3.067 1.00 0.00 H new ATOM 235 N MET A 17 34.836 4.167 0.720 1.00 0.00 N ATOM 236 CA MET A 17 35.506 4.579 -0.507 1.00 0.00 C ATOM 237 C MET A 17 34.510 4.896 -1.621 1.00 0.00 C ATOM 238 O MET A 17 34.784 5.728 -2.485 1.00 0.00 O ATOM 239 CB MET A 17 36.469 3.484 -0.968 1.00 0.00 C ATOM 240 CG MET A 17 37.928 3.795 -0.680 1.00 0.00 C ATOM 241 SD MET A 17 39.044 3.053 -1.886 1.00 0.00 S ATOM 242 CE MET A 17 40.021 1.984 -0.833 1.00 0.00 C ATOM 0 H MET A 17 34.650 3.166 0.783 1.00 0.00 H new ATOM 0 HA MET A 17 36.062 5.491 -0.289 1.00 0.00 H new ATOM 0 HB2 MET A 17 36.202 2.548 -0.478 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.344 3.330 -2.040 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.071 4.876 -0.674 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.183 3.434 0.316 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.992 1.807 -1.295 1.00 0.00 H new ATOM 0 HE2 MET A 17 40.163 2.460 0.137 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.504 1.034 -0.699 1.00 0.00 H new ATOM 252 N LEU A 18 33.359 4.231 -1.612 1.00 0.00 N ATOM 253 CA LEU A 18 32.355 4.456 -2.649 1.00 0.00 C ATOM 254 C LEU A 18 31.597 5.770 -2.450 1.00 0.00 C ATOM 255 O LEU A 18 31.703 6.680 -3.273 1.00 0.00 O ATOM 256 CB LEU A 18 31.377 3.283 -2.711 1.00 0.00 C ATOM 257 CG LEU A 18 31.611 2.318 -3.876 1.00 0.00 C ATOM 258 CD1 LEU A 18 31.602 3.066 -5.200 1.00 0.00 C ATOM 259 CD2 LEU A 18 32.927 1.576 -3.694 1.00 0.00 C ATOM 0 H LEU A 18 33.099 3.540 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 18 32.887 4.530 -3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.440 2.725 -1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.363 3.676 -2.780 1.00 0.00 H new ATOM 0 HG LEU A 18 30.800 1.589 -3.888 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.770 2.363 -6.016 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.637 3.555 -5.335 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.392 3.817 -5.199 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.079 0.894 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.747 2.293 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.899 1.009 -2.764 1.00 0.00 H new ATOM 271 N SER A 19 30.809 5.865 -1.381 1.00 0.00 N ATOM 272 CA SER A 19 30.012 7.066 -1.115 1.00 0.00 C ATOM 273 C SER A 19 30.862 8.253 -0.662 1.00 0.00 C ATOM 274 O SER A 19 30.325 9.306 -0.317 1.00 0.00 O ATOM 275 CB SER A 19 28.948 6.765 -0.058 1.00 0.00 C ATOM 276 OG SER A 19 27.705 6.448 -0.663 1.00 0.00 O ATOM 0 H SER A 19 30.704 5.127 -0.685 1.00 0.00 H new ATOM 0 HA SER A 19 29.540 7.346 -2.057 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.275 5.933 0.566 1.00 0.00 H new ATOM 0 HB3 SER A 19 28.828 7.627 0.598 1.00 0.00 H new ATOM 0 HG SER A 19 27.042 6.258 0.033 1.00 0.00 H new ATOM 282 N MET A 20 32.178 8.097 -0.679 1.00 0.00 N ATOM 283 CA MET A 20 33.071 9.177 -0.283 1.00 0.00 C ATOM 284 C MET A 20 33.776 9.736 -1.510 1.00 0.00 C ATOM 285 O MET A 20 34.248 10.875 -1.513 1.00 0.00 O ATOM 286 CB MET A 20 34.097 8.682 0.737 1.00 0.00 C ATOM 287 CG MET A 20 34.738 9.796 1.548 1.00 0.00 C ATOM 288 SD MET A 20 34.496 9.587 3.323 1.00 0.00 S ATOM 289 CE MET A 20 33.367 10.932 3.676 1.00 0.00 C ATOM 0 H MET A 20 32.649 7.238 -0.961 1.00 0.00 H new ATOM 0 HA MET A 20 32.481 9.967 0.182 1.00 0.00 H new ATOM 0 HB2 MET A 20 33.612 7.982 1.417 1.00 0.00 H new ATOM 0 HB3 MET A 20 34.878 8.129 0.215 1.00 0.00 H new ATOM 0 HG2 MET A 20 35.806 9.830 1.332 1.00 0.00 H new ATOM 0 HG3 MET A 20 34.319 10.754 1.238 1.00 0.00 H new ATOM 0 HE1 MET A 20 33.124 10.933 4.738 1.00 0.00 H new ATOM 0 HE2 MET A 20 33.835 11.880 3.410 1.00 0.00 H new ATOM 0 HE3 MET A 20 32.454 10.803 3.095 1.00 0.00 H new ATOM 299 N GLY A 21 33.844 8.916 -2.548 1.00 0.00 N ATOM 300 CA GLY A 21 34.494 9.321 -3.774 1.00 0.00 C ATOM 301 C GLY A 21 35.936 8.869 -3.820 1.00 0.00 C ATOM 302 O GLY A 21 36.791 9.554 -4.380 1.00 0.00 O ATOM 0 H GLY A 21 33.458 7.972 -2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.955 8.905 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.450 10.406 -3.868 1.00 0.00 H new ATOM 306 N PHE A 22 36.206 7.708 -3.229 1.00 0.00 N ATOM 307 CA PHE A 22 37.546 7.161 -3.202 1.00 0.00 C ATOM 308 C PHE A 22 37.521 5.770 -3.793 1.00 0.00 C ATOM 309 O PHE A 22 36.741 4.920 -3.369 1.00 0.00 O ATOM 310 CB PHE A 22 38.079 7.105 -1.771 1.00 0.00 C ATOM 311 CG PHE A 22 38.259 8.453 -1.137 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.443 9.583 -1.917 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.246 8.590 0.241 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.610 10.824 -1.334 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.413 9.828 0.831 1.00 0.00 C ATOM 316 CZ PHE A 22 38.595 10.946 0.041 1.00 0.00 C ATOM 0 H PHE A 22 35.506 7.131 -2.762 1.00 0.00 H new ATOM 0 HA PHE A 22 38.204 7.803 -3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.394 6.516 -1.161 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.036 6.583 -1.770 1.00 0.00 H new ATOM 0 HD1 PHE A 22 38.456 9.493 -2.993 1.00 0.00 H new ATOM 0 HD2 PHE A 22 38.104 7.718 0.862 1.00 0.00 H new ATOM 0 HE1 PHE A 22 38.752 11.698 -1.953 1.00 0.00 H new ATOM 0 HE2 PHE A 22 38.401 9.921 1.907 1.00 0.00 H new ATOM 0 HZ PHE A 22 38.726 11.915 0.499 1.00 0.00 H new ATOM 326 N SER A 23 38.369 5.529 -4.765 1.00 0.00 N ATOM 327 CA SER A 23 38.413 4.227 -5.386 1.00 0.00 C ATOM 328 C SER A 23 39.854 3.755 -5.496 1.00 0.00 C ATOM 329 O SER A 23 40.683 4.071 -4.645 1.00 0.00 O ATOM 330 CB SER A 23 37.759 4.276 -6.768 1.00 0.00 C ATOM 331 OG SER A 23 36.468 4.857 -6.704 1.00 0.00 O ATOM 0 H SER A 23 39.031 6.209 -5.139 1.00 0.00 H new ATOM 0 HA SER A 23 37.858 3.521 -4.768 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.386 4.851 -7.450 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.687 3.267 -7.175 1.00 0.00 H new ATOM 0 HG SER A 23 36.074 4.877 -7.601 1.00 0.00 H new ATOM 337 N ASP A 24 40.163 3.025 -6.556 1.00 0.00 N ATOM 338 CA ASP A 24 41.518 2.558 -6.767 1.00 0.00 C ATOM 339 C ASP A 24 42.298 3.615 -7.530 1.00 0.00 C ATOM 340 O ASP A 24 41.961 3.941 -8.668 1.00 0.00 O ATOM 341 CB ASP A 24 41.520 1.238 -7.541 1.00 0.00 C ATOM 342 CG ASP A 24 41.161 1.423 -9.001 1.00 0.00 C ATOM 343 OD1 ASP A 24 40.070 1.961 -9.282 1.00 0.00 O ATOM 344 OD2 ASP A 24 41.972 1.030 -9.866 1.00 0.00 O ATOM 0 H ASP A 24 39.497 2.746 -7.277 1.00 0.00 H new ATOM 0 HA ASP A 24 41.990 2.384 -5.800 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.506 0.779 -7.468 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.812 0.549 -7.080 1.00 0.00 H new ATOM 349 N GLU A 25 43.339 4.155 -6.907 1.00 0.00 N ATOM 350 CA GLU A 25 44.153 5.183 -7.556 1.00 0.00 C ATOM 351 C GLU A 25 45.207 4.556 -8.471 1.00 0.00 C ATOM 352 O GLU A 25 46.272 5.131 -8.700 1.00 0.00 O ATOM 353 CB GLU A 25 44.821 6.082 -6.513 1.00 0.00 C ATOM 354 CG GLU A 25 44.878 7.547 -6.915 1.00 0.00 C ATOM 355 CD GLU A 25 46.289 8.098 -6.915 1.00 0.00 C ATOM 356 OE1 GLU A 25 47.213 7.364 -7.326 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.472 9.263 -6.504 1.00 0.00 O ATOM 0 H GLU A 25 43.639 3.904 -5.965 1.00 0.00 H new ATOM 0 HA GLU A 25 43.491 5.794 -8.169 1.00 0.00 H new ATOM 0 HB2 GLU A 25 44.280 5.994 -5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.835 5.724 -6.334 1.00 0.00 H new ATOM 0 HG2 GLU A 25 44.447 7.664 -7.909 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.264 8.132 -6.230 1.00 0.00 H new ATOM 364 N GLY A 26 44.893 3.374 -8.997 1.00 0.00 N ATOM 365 CA GLY A 26 45.805 2.678 -9.889 1.00 0.00 C ATOM 366 C GLY A 26 45.564 1.171 -9.956 1.00 0.00 C ATOM 367 O GLY A 26 46.403 0.435 -10.475 1.00 0.00 O ATOM 0 H GLY A 26 44.017 2.883 -8.819 1.00 0.00 H new ATOM 0 HA2 GLY A 26 45.711 3.097 -10.891 1.00 0.00 H new ATOM 0 HA3 GLY A 26 46.829 2.860 -9.562 1.00 0.00 H new ATOM 371 N GLY A 27 44.423 0.701 -9.439 1.00 0.00 N ATOM 372 CA GLY A 27 44.127 -0.719 -9.468 1.00 0.00 C ATOM 373 C GLY A 27 44.712 -1.451 -8.279 1.00 0.00 C ATOM 374 O GLY A 27 44.977 -2.648 -8.349 1.00 0.00 O ATOM 0 H GLY A 27 43.705 1.280 -9.004 1.00 0.00 H new ATOM 0 HA2 GLY A 27 43.047 -0.863 -9.485 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.521 -1.151 -10.388 1.00 0.00 H new ATOM 378 N TRP A 28 44.911 -0.724 -7.184 1.00 0.00 N ATOM 379 CA TRP A 28 45.469 -1.312 -5.972 1.00 0.00 C ATOM 380 C TRP A 28 44.389 -1.714 -4.978 1.00 0.00 C ATOM 381 O TRP A 28 44.560 -2.683 -4.250 1.00 0.00 O ATOM 382 CB TRP A 28 46.449 -0.356 -5.297 1.00 0.00 C ATOM 383 CG TRP A 28 45.877 1.001 -5.054 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.199 2.140 -5.718 1.00 0.00 C ATOM 385 CD2 TRP A 28 44.887 1.366 -4.086 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.475 3.192 -5.225 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.658 2.744 -4.225 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.169 0.665 -3.118 1.00 0.00 C ATOM 389 CZ2 TRP A 28 43.745 3.435 -3.434 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.260 1.348 -2.334 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.055 2.722 -2.496 1.00 0.00 C ATOM 0 H TRP A 28 44.695 0.270 -7.111 1.00 0.00 H new ATOM 0 HA TRP A 28 45.999 -2.212 -6.283 1.00 0.00 H new ATOM 0 HB2 TRP A 28 46.767 -0.784 -4.346 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.340 -0.261 -5.918 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.921 2.207 -6.518 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.536 4.156 -5.552 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.321 -0.396 -2.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.588 4.496 -3.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 42.698 0.812 -1.583 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.338 3.228 -1.867 1.00 0.00 H new ATOM 402 N LEU A 29 43.283 -0.971 -4.925 1.00 0.00 N ATOM 403 CA LEU A 29 42.217 -1.292 -3.979 1.00 0.00 C ATOM 404 C LEU A 29 42.040 -2.799 -3.890 1.00 0.00 C ATOM 405 O LEU A 29 42.341 -3.411 -2.865 1.00 0.00 O ATOM 406 CB LEU A 29 40.903 -0.610 -4.383 1.00 0.00 C ATOM 407 CG LEU A 29 39.629 -1.356 -3.976 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.353 -1.168 -2.493 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.443 -0.880 -4.802 1.00 0.00 C ATOM 0 H LEU A 29 43.104 -0.158 -5.514 1.00 0.00 H new ATOM 0 HA LEU A 29 42.497 -0.914 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 29 40.878 0.386 -3.941 1.00 0.00 H new ATOM 0 HB3 LEU A 29 40.898 -0.479 -5.465 1.00 0.00 H new ATOM 0 HG LEU A 29 39.777 -2.419 -4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.444 -1.705 -2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.191 -1.557 -1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.226 -0.107 -2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 29 37.547 -1.422 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.293 0.188 -4.642 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.638 -1.065 -5.858 1.00 0.00 H new ATOM 421 N THR A 30 41.559 -3.395 -4.969 1.00 0.00 N ATOM 422 CA THR A 30 41.356 -4.835 -5.005 1.00 0.00 C ATOM 423 C THR A 30 42.561 -5.562 -4.408 1.00 0.00 C ATOM 424 O THR A 30 42.437 -6.679 -3.907 1.00 0.00 O ATOM 425 CB THR A 30 41.113 -5.305 -6.440 1.00 0.00 C ATOM 426 OG1 THR A 30 42.300 -5.209 -7.208 1.00 0.00 O ATOM 427 CG2 THR A 30 40.036 -4.515 -7.154 1.00 0.00 C ATOM 0 H THR A 30 41.303 -2.907 -5.828 1.00 0.00 H new ATOM 0 HA THR A 30 40.476 -5.072 -4.407 1.00 0.00 H new ATOM 0 HB THR A 30 40.783 -6.340 -6.353 1.00 0.00 H new ATOM 0 HG1 THR A 30 42.124 -5.516 -8.122 1.00 0.00 H new ATOM 0 HG21 THR A 30 39.914 -4.899 -8.167 1.00 0.00 H new ATOM 0 HG22 THR A 30 39.095 -4.612 -6.613 1.00 0.00 H new ATOM 0 HG23 THR A 30 40.323 -3.464 -7.197 1.00 0.00 H new ATOM 435 N ARG A 31 43.729 -4.920 -4.467 1.00 0.00 N ATOM 436 CA ARG A 31 44.957 -5.506 -3.931 1.00 0.00 C ATOM 437 C ARG A 31 45.250 -5.025 -2.508 1.00 0.00 C ATOM 438 O ARG A 31 45.221 -5.812 -1.562 1.00 0.00 O ATOM 439 CB ARG A 31 46.155 -5.178 -4.826 1.00 0.00 C ATOM 440 CG ARG A 31 45.784 -4.690 -6.215 1.00 0.00 C ATOM 441 CD ARG A 31 47.020 -4.257 -6.987 1.00 0.00 C ATOM 442 NE ARG A 31 47.742 -5.393 -7.549 1.00 0.00 N ATOM 443 CZ ARG A 31 48.880 -5.277 -8.224 1.00 0.00 C ATOM 444 NH1 ARG A 31 49.421 -4.081 -8.410 1.00 0.00 N ATOM 445 NH2 ARG A 31 49.477 -6.354 -8.713 1.00 0.00 N ATOM 0 H ARG A 31 43.850 -3.995 -4.880 1.00 0.00 H new ATOM 0 HA ARG A 31 44.801 -6.585 -3.906 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.761 -4.416 -4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 31 46.777 -6.068 -4.921 1.00 0.00 H new ATOM 0 HG2 ARG A 31 45.271 -5.483 -6.758 1.00 0.00 H new ATOM 0 HG3 ARG A 31 45.088 -3.855 -6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 31 46.727 -3.581 -7.790 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.682 -3.698 -6.326 1.00 0.00 H new ATOM 0 HE ARG A 31 47.352 -6.326 -7.417 1.00 0.00 H new ATOM 0 HH11 ARG A 31 48.963 -3.250 -8.035 1.00 0.00 H new ATOM 0 HH12 ARG A 31 50.295 -3.992 -8.928 1.00 0.00 H new ATOM 0 HH21 ARG A 31 49.063 -7.275 -8.572 1.00 0.00 H new ATOM 0 HH22 ARG A 31 50.351 -6.262 -9.231 1.00 0.00 H new ATOM 459 N LEU A 32 45.552 -3.732 -2.365 1.00 0.00 N ATOM 460 CA LEU A 32 45.874 -3.165 -1.061 1.00 0.00 C ATOM 461 C LEU A 32 44.864 -3.606 0.000 1.00 0.00 C ATOM 462 O LEU A 32 45.224 -4.321 0.937 1.00 0.00 O ATOM 463 CB LEU A 32 45.995 -1.632 -1.167 1.00 0.00 C ATOM 464 CG LEU A 32 45.066 -0.786 -0.289 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.216 -1.141 1.176 1.00 0.00 C ATOM 466 CD2 LEU A 32 45.371 0.689 -0.487 1.00 0.00 C ATOM 0 H LEU A 32 45.579 -3.064 -3.135 1.00 0.00 H new ATOM 0 HA LEU A 32 46.842 -3.548 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.023 -1.359 -0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 32 45.823 -1.352 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 32 44.039 -0.995 -0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 32 44.543 -0.523 1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.968 -2.192 1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 32 46.245 -0.964 1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 32 44.708 1.285 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 32 46.406 0.887 -0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 32 45.218 0.955 -1.533 1.00 0.00 H new ATOM 478 N LEU A 33 43.605 -3.199 -0.139 1.00 0.00 N ATOM 479 CA LEU A 33 42.575 -3.588 0.826 1.00 0.00 C ATOM 480 C LEU A 33 42.670 -5.080 1.136 1.00 0.00 C ATOM 481 O LEU A 33 43.042 -5.480 2.239 1.00 0.00 O ATOM 482 CB LEU A 33 41.185 -3.260 0.274 1.00 0.00 C ATOM 483 CG LEU A 33 40.474 -2.087 0.954 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.139 -0.770 0.588 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.002 -2.064 0.572 1.00 0.00 C ATOM 0 H LEU A 33 43.274 -2.607 -0.900 1.00 0.00 H new ATOM 0 HA LEU A 33 42.735 -3.027 1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.276 -3.041 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 33 40.557 -4.146 0.364 1.00 0.00 H new ATOM 0 HG LEU A 33 40.550 -2.220 2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.618 0.050 1.082 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.180 -0.786 0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.097 -0.629 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.512 -1.224 1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 33 38.908 -1.957 -0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.530 -2.995 0.887 1.00 0.00 H new ATOM 497 N GLN A 34 42.321 -5.891 0.147 1.00 0.00 N ATOM 498 CA GLN A 34 42.349 -7.346 0.277 1.00 0.00 C ATOM 499 C GLN A 34 43.506 -7.827 1.153 1.00 0.00 C ATOM 500 O GLN A 34 43.398 -8.854 1.823 1.00 0.00 O ATOM 501 CB GLN A 34 42.452 -7.970 -1.107 1.00 0.00 C ATOM 502 CG GLN A 34 41.516 -9.148 -1.317 1.00 0.00 C ATOM 503 CD GLN A 34 40.245 -8.760 -2.048 1.00 0.00 C ATOM 504 OE1 GLN A 34 39.814 -7.517 -1.862 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 39.659 -9.566 -2.769 1.00 0.00 N flip ATOM 0 H GLN A 34 42.011 -5.562 -0.767 1.00 0.00 H new ATOM 0 HA GLN A 34 41.425 -7.657 0.765 1.00 0.00 H new ATOM 0 HB2 GLN A 34 42.237 -7.208 -1.856 1.00 0.00 H new ATOM 0 HB3 GLN A 34 43.478 -8.299 -1.272 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.034 -9.923 -1.883 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.257 -9.579 -0.350 1.00 0.00 H new ATOM 0 HE21 GLN A 34 40.027 -10.511 -2.882 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.805 -9.290 -3.254 1.00 0.00 H new ATOM 514 N THR A 35 44.599 -7.075 1.165 1.00 0.00 N ATOM 515 CA THR A 35 45.754 -7.431 1.986 1.00 0.00 C ATOM 516 C THR A 35 45.457 -7.095 3.440 1.00 0.00 C ATOM 517 O THR A 35 45.396 -7.972 4.301 1.00 0.00 O ATOM 518 CB THR A 35 47.004 -6.682 1.519 1.00 0.00 C ATOM 519 OG1 THR A 35 46.763 -6.020 0.290 1.00 0.00 O ATOM 520 CG2 THR A 35 48.207 -7.581 1.330 1.00 0.00 C ATOM 0 H THR A 35 44.712 -6.220 0.620 1.00 0.00 H new ATOM 0 HA THR A 35 45.943 -8.500 1.887 1.00 0.00 H new ATOM 0 HB THR A 35 47.226 -5.970 2.314 1.00 0.00 H new ATOM 0 HG1 THR A 35 46.289 -6.624 -0.319 1.00 0.00 H new ATOM 0 HG21 THR A 35 49.058 -6.986 0.998 1.00 0.00 H new ATOM 0 HG22 THR A 35 48.450 -8.067 2.275 1.00 0.00 H new ATOM 0 HG23 THR A 35 47.980 -8.339 0.580 1.00 0.00 H new ATOM 528 N LYS A 36 45.266 -5.808 3.687 1.00 0.00 N ATOM 529 CA LYS A 36 44.960 -5.294 5.020 1.00 0.00 C ATOM 530 C LYS A 36 43.498 -5.558 5.405 1.00 0.00 C ATOM 531 O LYS A 36 42.847 -4.705 6.005 1.00 0.00 O ATOM 532 CB LYS A 36 45.250 -3.794 5.076 1.00 0.00 C ATOM 533 CG LYS A 36 46.733 -3.457 5.048 1.00 0.00 C ATOM 534 CD LYS A 36 47.217 -3.187 3.633 1.00 0.00 C ATOM 535 CE LYS A 36 48.466 -2.321 3.630 1.00 0.00 C ATOM 536 NZ LYS A 36 49.661 -3.069 3.152 1.00 0.00 N ATOM 0 H LYS A 36 45.318 -5.086 2.969 1.00 0.00 H new ATOM 0 HA LYS A 36 45.594 -5.818 5.736 1.00 0.00 H new ATOM 0 HB2 LYS A 36 44.760 -3.306 4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 36 44.810 -3.381 5.984 1.00 0.00 H new ATOM 0 HG2 LYS A 36 46.920 -2.582 5.671 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.303 -4.281 5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.426 -4.132 3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.429 -2.693 3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 36 48.303 -1.452 2.993 1.00 0.00 H new ATOM 0 HE3 LYS A 36 48.651 -1.947 4.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.491 -2.442 3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 49.832 -3.884 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.496 -3.404 2.181 1.00 0.00 H new ATOM 550 N ASN A 37 42.984 -6.739 5.054 1.00 0.00 N ATOM 551 CA ASN A 37 41.602 -7.105 5.362 1.00 0.00 C ATOM 552 C ASN A 37 40.640 -5.994 4.960 1.00 0.00 C ATOM 553 O ASN A 37 39.773 -5.600 5.738 1.00 0.00 O ATOM 554 CB ASN A 37 41.440 -7.417 6.854 1.00 0.00 C ATOM 555 CG ASN A 37 42.280 -6.513 7.734 1.00 0.00 C ATOM 556 OD1 ASN A 37 43.473 -6.746 7.923 1.00 0.00 O ATOM 557 ND2 ASN A 37 41.658 -5.474 8.280 1.00 0.00 N ATOM 0 H ASN A 37 43.507 -7.459 4.555 1.00 0.00 H new ATOM 0 HA ASN A 37 41.362 -7.999 4.787 1.00 0.00 H new ATOM 0 HB2 ASN A 37 40.391 -7.314 7.131 1.00 0.00 H new ATOM 0 HB3 ASN A 37 41.718 -8.455 7.036 1.00 0.00 H new ATOM 0 HD21 ASN A 37 42.172 -4.831 8.883 1.00 0.00 H new ATOM 0 HD22 ASN A 37 40.667 -5.319 8.096 1.00 0.00 H new ATOM 564 N TYR A 38 40.803 -5.488 3.744 1.00 0.00 N ATOM 565 CA TYR A 38 39.946 -4.416 3.251 1.00 0.00 C ATOM 566 C TYR A 38 39.951 -3.247 4.222 1.00 0.00 C ATOM 567 O TYR A 38 38.953 -2.986 4.888 1.00 0.00 O ATOM 568 CB TYR A 38 38.512 -4.911 3.083 1.00 0.00 C ATOM 569 CG TYR A 38 38.358 -6.043 2.098 1.00 0.00 C ATOM 570 CD1 TYR A 38 38.693 -7.346 2.444 1.00 0.00 C ATOM 571 CD2 TYR A 38 37.854 -5.811 0.828 1.00 0.00 C ATOM 572 CE1 TYR A 38 38.536 -8.382 1.547 1.00 0.00 C ATOM 573 CE2 TYR A 38 37.691 -6.842 -0.073 1.00 0.00 C ATOM 574 CZ TYR A 38 38.034 -8.125 0.290 1.00 0.00 C ATOM 575 OH TYR A 38 37.875 -9.156 -0.607 1.00 0.00 O ATOM 0 H TYR A 38 41.516 -5.800 3.084 1.00 0.00 H new ATOM 0 HA TYR A 38 40.334 -4.093 2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 38 38.136 -5.235 4.053 1.00 0.00 H new ATOM 0 HB3 TYR A 38 37.888 -4.077 2.761 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.082 -7.551 3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.584 -4.806 0.539 1.00 0.00 H new ATOM 0 HE1 TYR A 38 38.805 -9.389 1.829 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.296 -6.644 -1.059 1.00 0.00 H new ATOM 0 HH TYR A 38 37.510 -8.806 -1.446 1.00 0.00 H new ATOM 585 N ASP A 39 41.076 -2.556 4.320 1.00 0.00 N ATOM 586 CA ASP A 39 41.176 -1.428 5.242 1.00 0.00 C ATOM 587 C ASP A 39 41.435 -0.118 4.509 1.00 0.00 C ATOM 588 O ASP A 39 42.405 0.007 3.762 1.00 0.00 O ATOM 589 CB ASP A 39 42.279 -1.680 6.277 1.00 0.00 C ATOM 590 CG ASP A 39 43.642 -1.195 5.821 1.00 0.00 C ATOM 591 OD1 ASP A 39 43.999 -1.436 4.649 1.00 0.00 O ATOM 592 OD2 ASP A 39 44.355 -0.574 6.638 1.00 0.00 O ATOM 0 H ASP A 39 41.922 -2.749 3.783 1.00 0.00 H new ATOM 0 HA ASP A 39 40.217 -1.338 5.753 1.00 0.00 H new ATOM 0 HB2 ASP A 39 42.015 -1.181 7.210 1.00 0.00 H new ATOM 0 HB3 ASP A 39 42.332 -2.748 6.491 1.00 0.00 H new ATOM 597 N ILE A 40 40.571 0.866 4.741 1.00 0.00 N ATOM 598 CA ILE A 40 40.724 2.162 4.119 1.00 0.00 C ATOM 599 C ILE A 40 41.743 2.961 4.899 1.00 0.00 C ATOM 600 O ILE A 40 42.311 3.933 4.400 1.00 0.00 O ATOM 601 CB ILE A 40 39.395 2.942 4.065 1.00 0.00 C ATOM 602 CG1 ILE A 40 38.970 3.378 5.469 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.309 2.101 3.409 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.353 2.267 6.292 1.00 0.00 C ATOM 0 H ILE A 40 39.761 0.783 5.356 1.00 0.00 H new ATOM 0 HA ILE A 40 41.055 2.007 3.092 1.00 0.00 H new ATOM 0 HB ILE A 40 39.545 3.837 3.461 1.00 0.00 H new ATOM 0 HG12 ILE A 40 39.840 3.769 5.997 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.254 4.196 5.385 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.378 2.667 3.380 1.00 0.00 H new ATOM 0 HG22 ILE A 40 38.611 1.845 2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.160 1.187 3.984 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.077 2.652 7.274 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.463 1.891 5.787 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.074 1.457 6.409 1.00 0.00 H new ATOM 616 N GLY A 41 41.974 2.531 6.133 1.00 0.00 N ATOM 617 CA GLY A 41 42.929 3.202 6.967 1.00 0.00 C ATOM 618 C GLY A 41 44.230 3.413 6.242 1.00 0.00 C ATOM 619 O GLY A 41 44.932 4.403 6.456 1.00 0.00 O ATOM 0 H GLY A 41 41.513 1.729 6.563 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.526 4.164 7.284 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.103 2.616 7.869 1.00 0.00 H new ATOM 623 N ALA A 42 44.527 2.479 5.359 1.00 0.00 N ATOM 624 CA ALA A 42 45.727 2.537 4.547 1.00 0.00 C ATOM 625 C ALA A 42 45.381 3.071 3.179 1.00 0.00 C ATOM 626 O ALA A 42 46.189 3.735 2.531 1.00 0.00 O ATOM 627 CB ALA A 42 46.381 1.168 4.445 1.00 0.00 C ATOM 0 H ALA A 42 43.944 1.660 5.185 1.00 0.00 H new ATOM 0 HA ALA A 42 46.444 3.208 5.020 1.00 0.00 H new ATOM 0 HB1 ALA A 42 47.279 1.238 3.831 1.00 0.00 H new ATOM 0 HB2 ALA A 42 46.650 0.818 5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 42 45.684 0.465 3.989 1.00 0.00 H new ATOM 633 N ALA A 43 44.161 2.793 2.751 1.00 0.00 N ATOM 634 CA ALA A 43 43.698 3.270 1.465 1.00 0.00 C ATOM 635 C ALA A 43 44.068 4.735 1.328 1.00 0.00 C ATOM 636 O ALA A 43 44.971 5.082 0.569 1.00 0.00 O ATOM 637 CB ALA A 43 42.196 3.061 1.320 1.00 0.00 C ATOM 0 H ALA A 43 43.479 2.243 3.273 1.00 0.00 H new ATOM 0 HA ALA A 43 44.178 2.703 0.667 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.870 3.427 0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 43 41.967 1.999 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.675 3.608 2.106 1.00 0.00 H new ATOM 643 N LEU A 44 43.363 5.588 2.073 1.00 0.00 N ATOM 644 CA LEU A 44 43.617 7.028 2.051 1.00 0.00 C ATOM 645 C LEU A 44 45.087 7.304 1.748 1.00 0.00 C ATOM 646 O LEU A 44 45.417 8.200 0.972 1.00 0.00 O ATOM 647 CB LEU A 44 43.241 7.651 3.397 1.00 0.00 C ATOM 648 CG LEU A 44 41.749 7.930 3.595 1.00 0.00 C ATOM 649 CD1 LEU A 44 40.911 6.778 3.064 1.00 0.00 C ATOM 650 CD2 LEU A 44 41.446 8.178 5.064 1.00 0.00 C ATOM 0 H LEU A 44 42.610 5.305 2.700 1.00 0.00 H new ATOM 0 HA LEU A 44 43.005 7.474 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.578 6.987 4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.787 8.588 3.510 1.00 0.00 H new ATOM 0 HG LEU A 44 41.490 8.827 3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.854 6.997 3.215 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.106 6.647 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.171 5.863 3.596 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.381 8.375 5.188 1.00 0.00 H new ATOM 0 HD22 LEU A 44 41.723 7.299 5.646 1.00 0.00 H new ATOM 0 HD23 LEU A 44 42.017 9.038 5.413 1.00 0.00 H new ATOM 662 N ASP A 45 45.964 6.511 2.361 1.00 0.00 N ATOM 663 CA ASP A 45 47.401 6.653 2.153 1.00 0.00 C ATOM 664 C ASP A 45 47.730 6.767 0.659 1.00 0.00 C ATOM 665 O ASP A 45 48.505 7.622 0.234 1.00 0.00 O ATOM 666 CB ASP A 45 48.128 5.447 2.751 1.00 0.00 C ATOM 667 CG ASP A 45 49.573 5.753 3.088 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.326 6.151 2.175 1.00 0.00 O ATOM 669 OD2 ASP A 45 49.952 5.595 4.267 1.00 0.00 O ATOM 0 H ASP A 45 45.703 5.764 3.005 1.00 0.00 H new ATOM 0 HA ASP A 45 47.733 7.565 2.648 1.00 0.00 H new ATOM 0 HB2 ASP A 45 47.608 5.123 3.653 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.090 4.617 2.046 1.00 0.00 H new ATOM 674 N THR A 46 47.154 5.864 -0.120 1.00 0.00 N ATOM 675 CA THR A 46 47.390 5.821 -1.562 1.00 0.00 C ATOM 676 C THR A 46 46.294 6.519 -2.376 1.00 0.00 C ATOM 677 O THR A 46 46.574 7.103 -3.423 1.00 0.00 O ATOM 678 CB THR A 46 47.526 4.370 -2.025 1.00 0.00 C ATOM 679 OG1 THR A 46 46.351 3.639 -1.727 1.00 0.00 O ATOM 680 CG2 THR A 46 48.694 3.648 -1.390 1.00 0.00 C ATOM 0 H THR A 46 46.515 5.146 0.221 1.00 0.00 H new ATOM 0 HA THR A 46 48.316 6.367 -1.742 1.00 0.00 H new ATOM 0 HB THR A 46 47.695 4.422 -3.101 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.818 3.530 -2.542 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.734 2.624 -1.761 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.621 4.162 -1.644 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.570 3.637 -0.307 1.00 0.00 H new ATOM 688 N ILE A 47 45.044 6.415 -1.929 1.00 0.00 N ATOM 689 CA ILE A 47 43.925 7.005 -2.680 1.00 0.00 C ATOM 690 C ILE A 47 44.008 8.527 -2.765 1.00 0.00 C ATOM 691 O ILE A 47 43.765 9.100 -3.826 1.00 0.00 O ATOM 692 CB ILE A 47 42.534 6.620 -2.125 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.645 5.782 -0.857 1.00 0.00 C ATOM 694 CG2 ILE A 47 41.734 5.875 -3.183 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.308 5.486 -0.214 1.00 0.00 C ATOM 0 H ILE A 47 44.778 5.938 -1.068 1.00 0.00 H new ATOM 0 HA ILE A 47 44.029 6.579 -3.678 1.00 0.00 H new ATOM 0 HB ILE A 47 42.013 7.542 -1.866 1.00 0.00 H new ATOM 0 HG12 ILE A 47 43.142 4.841 -1.094 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.277 6.304 -0.139 1.00 0.00 H new ATOM 0 HG21 ILE A 47 40.757 5.609 -2.780 1.00 0.00 H new ATOM 0 HG22 ILE A 47 41.605 6.513 -4.058 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.267 4.968 -3.470 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.461 4.886 0.683 1.00 0.00 H new ATOM 0 HD12 ILE A 47 40.818 6.422 0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.681 4.936 -0.916 1.00 0.00 H new ATOM 707 N GLN A 48 44.341 9.183 -1.661 1.00 0.00 N ATOM 708 CA GLN A 48 44.435 10.641 -1.657 1.00 0.00 C ATOM 709 C GLN A 48 45.402 11.130 -0.588 1.00 0.00 C ATOM 710 O GLN A 48 46.304 11.918 -0.868 1.00 0.00 O ATOM 711 CB GLN A 48 43.054 11.260 -1.436 1.00 0.00 C ATOM 712 CG GLN A 48 42.079 10.991 -2.569 1.00 0.00 C ATOM 713 CD GLN A 48 41.256 9.738 -2.343 1.00 0.00 C ATOM 714 OE1 GLN A 48 41.048 9.315 -1.206 1.00 0.00 O ATOM 715 NE2 GLN A 48 40.783 9.136 -3.429 1.00 0.00 N ATOM 0 H GLN A 48 44.548 8.738 -0.767 1.00 0.00 H new ATOM 0 HA GLN A 48 44.817 10.954 -2.629 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.635 10.872 -0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 48 43.164 12.337 -1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 48 41.411 11.845 -2.679 1.00 0.00 H new ATOM 0 HG3 GLN A 48 42.631 10.895 -3.504 1.00 0.00 H new ATOM 0 HE21 GLN A 48 40.980 9.522 -4.353 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.223 8.288 -3.339 1.00 0.00 H new ATOM 724 N TYR A 49 45.215 10.652 0.635 1.00 0.00 N ATOM 725 CA TYR A 49 46.080 11.040 1.740 1.00 0.00 C ATOM 726 C TYR A 49 47.456 10.422 1.559 1.00 0.00 C ATOM 727 O TYR A 49 47.585 9.208 1.550 1.00 0.00 O ATOM 728 CB TYR A 49 45.483 10.579 3.068 1.00 0.00 C ATOM 729 CG TYR A 49 44.194 11.277 3.434 1.00 0.00 C ATOM 730 CD1 TYR A 49 42.990 10.901 2.853 1.00 0.00 C ATOM 731 CD2 TYR A 49 44.180 12.310 4.365 1.00 0.00 C ATOM 732 CE1 TYR A 49 41.809 11.533 3.187 1.00 0.00 C ATOM 733 CE2 TYR A 49 43.001 12.947 4.704 1.00 0.00 C ATOM 734 CZ TYR A 49 41.818 12.555 4.112 1.00 0.00 C ATOM 735 OH TYR A 49 40.642 13.184 4.448 1.00 0.00 O ATOM 0 H TYR A 49 44.474 9.997 0.886 1.00 0.00 H new ATOM 0 HA TYR A 49 46.168 12.126 1.750 1.00 0.00 H new ATOM 0 HB2 TYR A 49 45.303 9.505 3.021 1.00 0.00 H new ATOM 0 HB3 TYR A 49 46.213 10.745 3.861 1.00 0.00 H new ATOM 0 HD1 TYR A 49 42.977 10.101 2.128 1.00 0.00 H new ATOM 0 HD2 TYR A 49 45.104 12.619 4.830 1.00 0.00 H new ATOM 0 HE1 TYR A 49 40.882 11.228 2.725 1.00 0.00 H new ATOM 0 HE2 TYR A 49 43.006 13.748 5.429 1.00 0.00 H new ATOM 0 HH TYR A 49 40.822 13.880 5.114 1.00 0.00 H new