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 Single : A 5 GLN : amide:sc= -1.15! K(o=-1.2!,f=-0.03) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.45 USER MOD Single : A 9 SER OG : rot 180:sc= 0.157! 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= -3.03! K(o=-3!,f=-0.81) USER MOD Single : A 18 ASN : amide:sc= -6.4! K(o=-6.4!,f=-3.4) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -5.03! C(o=-5!,f=-11!) USER MOD Single : B 24 ASN : amide:sc= -0.239 X(o=-0.24,f=-0.29) USER MOD Single : B 25 GLN : amide:sc= -2.52 K(o=-2.5,f=-4!) USER MOD Single : B 26 HIS : no HD1:sc= -6.96! C(o=-7!,f=-7.8!) 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 180:sc= -0.789 USER MOD Single : B 47 TYR OH : rot 30:sc= -1.52! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.715 3.013 -0.345 1.00 0.00 N ATOM 11 CA ILE A 2 -5.248 3.176 -0.533 1.00 0.00 C ATOM 12 C ILE A 2 -4.992 4.285 -1.554 1.00 0.00 C ATOM 13 O ILE A 2 -4.075 5.070 -1.424 1.00 0.00 O ATOM 14 CB ILE A 2 -4.648 1.859 -1.036 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.125 2.005 -1.162 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.241 1.507 -2.403 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.455 0.633 -1.378 1.00 0.00 C ATOM 0 HA ILE A 2 -4.782 3.442 0.416 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.882 1.065 -0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.887 2.665 -1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.725 2.472 -0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.811 0.570 -2.756 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.322 1.399 -2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.013 2.301 -3.114 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.376 0.764 -1.464 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.675 -0.017 -0.531 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.839 0.180 -2.292 1.00 0.00 H new ATOM 29 N VAL A 3 -5.804 4.348 -2.567 1.00 0.00 N ATOM 30 CA VAL A 3 -5.642 5.388 -3.616 1.00 0.00 C ATOM 31 C VAL A 3 -5.500 6.766 -2.986 1.00 0.00 C ATOM 32 O VAL A 3 -4.737 7.593 -3.439 1.00 0.00 O ATOM 33 CB VAL A 3 -6.893 5.375 -4.489 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.635 6.177 -5.755 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.248 3.931 -4.850 1.00 0.00 C ATOM 0 H VAL A 3 -6.587 3.712 -2.715 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.748 5.177 -4.202 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.724 5.822 -3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.528 6.168 -6.380 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.387 7.205 -5.490 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.804 5.733 -6.304 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.142 3.921 -5.474 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.420 3.478 -5.395 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.435 3.364 -3.938 1.00 0.00 H new ATOM 45 N GLU A 4 -6.252 7.030 -1.966 1.00 0.00 N ATOM 46 CA GLU A 4 -6.188 8.374 -1.333 1.00 0.00 C ATOM 47 C GLU A 4 -4.825 8.607 -0.672 1.00 0.00 C ATOM 48 O GLU A 4 -4.105 9.518 -1.024 1.00 0.00 O ATOM 49 CB GLU A 4 -7.309 8.489 -0.296 1.00 0.00 C ATOM 50 CG GLU A 4 -8.562 7.770 -0.820 1.00 0.00 C ATOM 51 CD GLU A 4 -9.806 8.300 -0.100 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.110 9.470 -0.269 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.431 7.528 0.608 1.00 0.00 O ATOM 0 H GLU A 4 -6.910 6.377 -1.540 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.317 9.136 -2.102 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.992 8.049 0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.533 9.538 -0.100 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.659 7.926 -1.894 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.469 6.696 -0.661 1.00 0.00 H new ATOM 60 N GLN A 5 -4.473 7.810 0.290 1.00 0.00 N ATOM 61 CA GLN A 5 -3.166 8.012 0.981 1.00 0.00 C ATOM 62 C GLN A 5 -1.994 7.811 0.012 1.00 0.00 C ATOM 63 O GLN A 5 -0.931 8.367 0.199 1.00 0.00 O ATOM 64 CB GLN A 5 -3.045 7.017 2.134 1.00 0.00 C ATOM 65 CG GLN A 5 -3.014 5.596 1.573 1.00 0.00 C ATOM 66 CD GLN A 5 -3.154 4.584 2.707 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.552 3.529 2.675 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.926 4.863 3.710 1.00 0.00 N ATOM 0 H GLN A 5 -5.030 7.026 0.631 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.130 9.033 1.360 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.139 7.214 2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.885 7.132 2.819 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.822 5.463 0.854 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.080 5.428 1.038 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.430 5.749 3.734 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.029 4.196 4.475 1.00 0.00 H new ATOM 77 N CYS A 6 -2.157 7.007 -1.007 1.00 0.00 N ATOM 78 CA CYS A 6 -1.028 6.771 -1.952 1.00 0.00 C ATOM 79 C CYS A 6 -1.031 7.812 -3.077 1.00 0.00 C ATOM 80 O CYS A 6 0.010 8.175 -3.588 1.00 0.00 O ATOM 81 CB CYS A 6 -1.186 5.377 -2.561 1.00 0.00 C ATOM 82 SG CYS A 6 -0.693 4.108 -1.366 1.00 0.00 S ATOM 0 H CYS A 6 -3.019 6.507 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.087 6.852 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.222 5.220 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.577 5.295 -3.461 1.00 0.00 H new ATOM 87 N CYS A 7 -2.183 8.294 -3.472 1.00 0.00 N ATOM 88 CA CYS A 7 -2.240 9.311 -4.574 1.00 0.00 C ATOM 89 C CYS A 7 -2.447 10.694 -3.970 1.00 0.00 C ATOM 90 O CYS A 7 -1.636 11.582 -4.143 1.00 0.00 O ATOM 91 CB CYS A 7 -3.396 8.973 -5.521 1.00 0.00 C ATOM 92 SG CYS A 7 -3.233 9.896 -7.081 1.00 0.00 S ATOM 0 H CYS A 7 -3.087 8.029 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.306 9.300 -5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.406 7.902 -5.725 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.346 9.216 -5.046 1.00 0.00 H new ATOM 97 N THR A 8 -3.509 10.885 -3.243 1.00 0.00 N ATOM 98 CA THR A 8 -3.731 12.203 -2.617 1.00 0.00 C ATOM 99 C THR A 8 -2.552 12.466 -1.685 1.00 0.00 C ATOM 100 O THR A 8 -2.399 13.535 -1.129 1.00 0.00 O ATOM 101 CB THR A 8 -5.043 12.167 -1.824 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.006 11.410 -2.543 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.559 13.584 -1.628 1.00 0.00 C ATOM 0 H THR A 8 -4.228 10.185 -3.059 1.00 0.00 H new ATOM 0 HA THR A 8 -3.803 12.993 -3.364 1.00 0.00 H new ATOM 0 HB THR A 8 -4.867 11.708 -0.851 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.845 11.384 -2.038 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.492 13.557 -1.064 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.820 14.168 -1.079 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.736 14.045 -2.600 1.00 0.00 H new ATOM 111 N SER A 9 -1.716 11.476 -1.522 1.00 0.00 N ATOM 112 CA SER A 9 -0.535 11.626 -0.641 1.00 0.00 C ATOM 113 C SER A 9 0.471 10.522 -0.945 1.00 0.00 C ATOM 114 O SER A 9 0.654 10.121 -2.077 1.00 0.00 O ATOM 115 CB SER A 9 -0.966 11.511 0.815 1.00 0.00 C ATOM 116 OG SER A 9 0.162 11.705 1.659 1.00 0.00 O ATOM 0 H SER A 9 -1.807 10.563 -1.968 1.00 0.00 H new ATOM 0 HA SER A 9 -0.080 12.601 -0.816 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.733 12.253 1.038 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.407 10.531 0.999 1.00 0.00 H new ATOM 0 HG SER A 9 -0.115 11.633 2.596 1.00 0.00 H new ATOM 122 N ILE A 10 1.137 10.048 0.070 1.00 0.00 N ATOM 123 CA ILE A 10 2.164 8.986 -0.103 1.00 0.00 C ATOM 124 C ILE A 10 1.891 7.863 0.907 1.00 0.00 C ATOM 125 O ILE A 10 1.274 8.086 1.929 1.00 0.00 O ATOM 126 CB ILE A 10 3.518 9.623 0.191 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.751 10.794 -0.761 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.642 8.601 0.010 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.952 11.610 -0.285 1.00 0.00 C ATOM 0 H ILE A 10 1.009 10.360 1.033 1.00 0.00 H new ATOM 0 HA ILE A 10 2.144 8.569 -1.110 1.00 0.00 H new ATOM 0 HB ILE A 10 3.519 9.975 1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.927 10.425 -1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.863 11.425 -0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.601 9.073 0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.488 7.766 0.694 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.639 8.235 -1.017 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.117 12.445 -0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.758 11.991 0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.839 10.976 -0.267 1.00 0.00 H new ATOM 141 N CYS A 11 2.350 6.660 0.635 1.00 0.00 N ATOM 142 CA CYS A 11 2.122 5.521 1.590 1.00 0.00 C ATOM 143 C CYS A 11 3.456 4.831 1.890 1.00 0.00 C ATOM 144 O CYS A 11 4.332 4.749 1.052 1.00 0.00 O ATOM 145 CB CYS A 11 1.139 4.501 0.976 1.00 0.00 C ATOM 146 SG CYS A 11 1.193 4.593 -0.828 1.00 0.00 S ATOM 0 H CYS A 11 2.873 6.417 -0.207 1.00 0.00 H new ATOM 0 HA CYS A 11 1.696 5.912 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.396 3.494 1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.127 4.702 1.328 1.00 0.00 H new ATOM 151 N SER A 12 3.604 4.321 3.085 1.00 0.00 N ATOM 152 CA SER A 12 4.864 3.618 3.457 1.00 0.00 C ATOM 153 C SER A 12 4.713 2.134 3.136 1.00 0.00 C ATOM 154 O SER A 12 3.633 1.582 3.206 1.00 0.00 O ATOM 155 CB SER A 12 5.122 3.793 4.953 1.00 0.00 C ATOM 156 OG SER A 12 5.521 5.133 5.207 1.00 0.00 O ATOM 0 H SER A 12 2.901 4.363 3.823 1.00 0.00 H new ATOM 0 HA SER A 12 5.701 4.035 2.897 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.221 3.556 5.519 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.897 3.102 5.283 1.00 0.00 H new ATOM 0 HG SER A 12 5.686 5.249 6.166 1.00 0.00 H new ATOM 162 N LEU A 13 5.787 1.488 2.776 1.00 0.00 N ATOM 163 CA LEU A 13 5.726 0.043 2.438 1.00 0.00 C ATOM 164 C LEU A 13 4.857 -0.701 3.457 1.00 0.00 C ATOM 165 O LEU A 13 4.170 -1.640 3.126 1.00 0.00 O ATOM 166 CB LEU A 13 7.164 -0.514 2.463 1.00 0.00 C ATOM 167 CG LEU A 13 7.355 -1.601 1.395 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.183 -1.006 -0.020 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.761 -2.192 1.551 1.00 0.00 C ATOM 0 H LEU A 13 6.714 1.907 2.701 1.00 0.00 H new ATOM 0 HA LEU A 13 5.285 -0.094 1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.874 0.296 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.380 -0.926 3.449 1.00 0.00 H new ATOM 0 HG LEU A 13 6.604 -2.380 1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.322 -1.790 -0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.182 -0.585 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.923 -0.222 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.915 -2.967 0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.503 -1.405 1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.865 -2.625 2.546 1.00 0.00 H new ATOM 181 N TYR A 14 4.876 -0.293 4.691 1.00 0.00 N ATOM 182 CA TYR A 14 4.040 -1.005 5.697 1.00 0.00 C ATOM 183 C TYR A 14 2.566 -0.828 5.320 1.00 0.00 C ATOM 184 O TYR A 14 1.754 -1.712 5.509 1.00 0.00 O ATOM 185 CB TYR A 14 4.344 -0.448 7.111 1.00 0.00 C ATOM 186 CG TYR A 14 3.174 0.339 7.666 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.243 1.728 7.752 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.030 -0.332 8.100 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.168 2.454 8.278 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.951 0.388 8.623 1.00 0.00 C ATOM 191 CZ TYR A 14 1.020 1.782 8.715 1.00 0.00 C ATOM 192 OH TYR A 14 -0.042 2.494 9.234 1.00 0.00 O ATOM 0 H TYR A 14 5.424 0.490 5.046 1.00 0.00 H new ATOM 0 HA TYR A 14 4.269 -2.071 5.707 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.580 -1.272 7.784 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.226 0.192 7.069 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.128 2.246 7.412 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.978 -1.409 8.032 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.224 3.530 8.347 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.065 -0.132 8.956 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.758 1.875 9.488 1.00 0.00 H new ATOM 202 N GLN A 15 2.220 0.307 4.781 1.00 0.00 N ATOM 203 CA GLN A 15 0.812 0.535 4.389 1.00 0.00 C ATOM 204 C GLN A 15 0.557 -0.195 3.075 1.00 0.00 C ATOM 205 O GLN A 15 -0.545 -0.599 2.780 1.00 0.00 O ATOM 206 CB GLN A 15 0.563 2.031 4.194 1.00 0.00 C ATOM 207 CG GLN A 15 1.041 2.802 5.421 1.00 0.00 C ATOM 208 CD GLN A 15 0.858 4.296 5.170 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.204 5.115 5.998 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.322 4.685 4.048 1.00 0.00 N ATOM 0 H GLN A 15 2.855 1.084 4.597 1.00 0.00 H new ATOM 0 HA GLN A 15 0.144 0.164 5.167 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.087 2.383 3.306 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.499 2.213 4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.476 2.496 6.302 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.089 2.579 5.621 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.033 3.995 3.355 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.192 5.680 3.863 1.00 0.00 H new ATOM 219 N LEU A 16 1.580 -0.361 2.281 1.00 0.00 N ATOM 220 CA LEU A 16 1.422 -1.062 0.986 1.00 0.00 C ATOM 221 C LEU A 16 1.371 -2.570 1.240 1.00 0.00 C ATOM 222 O LEU A 16 0.496 -3.264 0.762 1.00 0.00 O ATOM 223 CB LEU A 16 2.631 -0.704 0.101 1.00 0.00 C ATOM 224 CG LEU A 16 2.242 -0.658 -1.385 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.141 0.394 -1.620 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.485 -0.326 -2.239 1.00 0.00 C ATOM 0 H LEU A 16 2.526 -0.036 2.481 1.00 0.00 H new ATOM 0 HA LEU A 16 0.501 -0.762 0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.032 0.263 0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.423 -1.438 0.249 1.00 0.00 H new ATOM 0 HG LEU A 16 1.856 -1.634 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.877 0.414 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.261 0.137 -1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.506 1.376 -1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.205 -0.294 -3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.883 0.644 -1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.245 -1.093 -2.089 1.00 0.00 H new ATOM 238 N GLU A 17 2.299 -3.076 2.001 1.00 0.00 N ATOM 239 CA GLU A 17 2.297 -4.535 2.299 1.00 0.00 C ATOM 240 C GLU A 17 1.007 -4.860 3.043 1.00 0.00 C ATOM 241 O GLU A 17 0.542 -5.982 3.069 1.00 0.00 O ATOM 242 CB GLU A 17 3.488 -4.880 3.202 1.00 0.00 C ATOM 243 CG GLU A 17 4.806 -4.463 2.528 1.00 0.00 C ATOM 244 CD GLU A 17 5.878 -4.201 3.592 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.509 -5.154 4.016 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.047 -3.051 3.963 1.00 0.00 O ATOM 0 H GLU A 17 3.057 -2.545 2.429 1.00 0.00 H new ATOM 0 HA GLU A 17 2.369 -5.107 1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.385 -4.372 4.161 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.499 -5.950 3.408 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.140 -5.247 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.650 -3.566 1.929 1.00 0.00 H new ATOM 253 N ASN A 18 0.445 -3.865 3.661 1.00 0.00 N ATOM 254 CA ASN A 18 -0.809 -4.048 4.440 1.00 0.00 C ATOM 255 C ASN A 18 -1.954 -4.492 3.506 1.00 0.00 C ATOM 256 O ASN A 18 -2.799 -5.275 3.891 1.00 0.00 O ATOM 257 CB ASN A 18 -1.134 -2.701 5.124 1.00 0.00 C ATOM 258 CG ASN A 18 -0.795 -2.744 6.607 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.055 -3.725 7.276 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.223 -1.715 7.153 1.00 0.00 N ATOM 0 H ASN A 18 0.808 -2.912 3.660 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.689 -4.825 5.195 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.573 -1.900 4.643 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.192 -2.470 4.996 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.010 -1.728 8.146 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.006 -0.893 6.589 1.00 0.00 H new ATOM 267 N TYR A 19 -1.991 -4.014 2.285 1.00 0.00 N ATOM 268 CA TYR A 19 -3.088 -4.440 1.358 1.00 0.00 C ATOM 269 C TYR A 19 -2.699 -5.757 0.690 1.00 0.00 C ATOM 270 O TYR A 19 -3.457 -6.324 -0.072 1.00 0.00 O ATOM 271 CB TYR A 19 -3.311 -3.374 0.282 1.00 0.00 C ATOM 272 CG TYR A 19 -3.859 -2.120 0.921 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.231 -1.998 1.177 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.990 -1.082 1.256 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.729 -0.831 1.773 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.485 0.085 1.851 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.856 0.210 2.111 1.00 0.00 C ATOM 278 OH TYR A 19 -5.345 1.359 2.697 1.00 0.00 O ATOM 0 H TYR A 19 -1.318 -3.355 1.893 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.008 -4.569 1.928 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.373 -3.155 -0.228 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.005 -3.744 -0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.904 -2.801 0.916 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.933 -1.178 1.056 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.786 -0.735 1.971 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.811 0.888 2.109 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.606 1.979 2.868 1.00 0.00 H new ATOM 288 N CYS A 20 -1.518 -6.248 0.969 1.00 0.00 N ATOM 289 CA CYS A 20 -1.063 -7.530 0.354 1.00 0.00 C ATOM 290 C CYS A 20 -1.210 -8.670 1.360 1.00 0.00 C ATOM 291 O CYS A 20 -1.041 -8.493 2.550 1.00 0.00 O ATOM 292 CB CYS A 20 0.399 -7.403 -0.063 1.00 0.00 C ATOM 293 SG CYS A 20 1.047 -9.035 -0.489 1.00 0.00 S ATOM 0 H CYS A 20 -0.846 -5.812 1.601 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.675 -7.745 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.488 -6.730 -0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.983 -6.968 0.748 1.00 0.00 H new ATOM 298 N ASN A 21 -1.526 -9.841 0.882 1.00 0.00 N ATOM 299 CA ASN A 21 -1.688 -11.002 1.790 1.00 0.00 C ATOM 300 C ASN A 21 -0.390 -11.232 2.568 1.00 0.00 C ATOM 301 O ASN A 21 0.591 -10.579 2.252 1.00 0.00 O ATOM 302 CB ASN A 21 -2.015 -12.237 0.951 1.00 0.00 C ATOM 303 CG ASN A 21 -3.035 -11.868 -0.128 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.486 -10.742 -0.195 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.422 -12.776 -0.981 1.00 0.00 N ATOM 306 OXT ASN A 21 -0.399 -12.057 3.467 1.00 0.00 O ATOM 0 H ASN A 21 -1.679 -10.041 -0.106 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.494 -10.812 2.498 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.107 -12.627 0.490 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.414 -13.027 1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.103 -12.540 -1.703 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.044 -13.722 -0.926 1.00 0.00 H new ATOM 314 N PHE B 22 11.687 1.787 0.864 1.00 0.00 N ATOM 315 CA PHE B 22 10.953 2.220 -0.359 1.00 0.00 C ATOM 316 C PHE B 22 10.779 3.743 -0.326 1.00 0.00 C ATOM 317 O PHE B 22 10.228 4.294 0.606 1.00 0.00 O ATOM 318 CB PHE B 22 9.578 1.528 -0.394 1.00 0.00 C ATOM 319 CG PHE B 22 9.095 1.388 -1.822 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.270 2.369 -2.388 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.469 0.269 -2.576 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.820 2.230 -3.707 1.00 0.00 C ATOM 323 CE2 PHE B 22 9.020 0.131 -3.895 1.00 0.00 C ATOM 324 CZ PHE B 22 8.196 1.111 -4.460 1.00 0.00 C ATOM 0 HA PHE B 22 11.513 1.944 -1.252 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.646 0.545 0.072 1.00 0.00 H new ATOM 0 HB3 PHE B 22 8.858 2.106 0.185 1.00 0.00 H new ATOM 0 HD1 PHE B 22 7.981 3.232 -1.807 1.00 0.00 H new ATOM 0 HD2 PHE B 22 10.104 -0.488 -2.140 1.00 0.00 H new ATOM 0 HE1 PHE B 22 7.183 2.986 -4.143 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.310 -0.732 -4.476 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.850 1.004 -5.477 1.00 0.00 H new ATOM 336 N VAL B 23 11.249 4.426 -1.334 1.00 0.00 N ATOM 337 CA VAL B 23 11.114 5.911 -1.357 1.00 0.00 C ATOM 338 C VAL B 23 9.677 6.309 -1.016 1.00 0.00 C ATOM 339 O VAL B 23 8.757 5.527 -1.152 1.00 0.00 O ATOM 340 CB VAL B 23 11.462 6.434 -2.751 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.415 5.944 -3.755 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.470 7.965 -2.731 1.00 0.00 C ATOM 0 H VAL B 23 11.721 4.020 -2.142 1.00 0.00 H new ATOM 0 HA VAL B 23 11.793 6.341 -0.621 1.00 0.00 H new ATOM 0 HB VAL B 23 12.446 6.067 -3.043 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.662 6.316 -4.749 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.405 4.854 -3.768 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.431 6.312 -3.464 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.718 8.341 -3.724 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.485 8.330 -2.440 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.213 8.316 -2.015 1.00 0.00 H new ATOM 352 N ASN B 24 9.482 7.530 -0.584 1.00 0.00 N ATOM 353 CA ASN B 24 8.107 8.014 -0.236 1.00 0.00 C ATOM 354 C ASN B 24 7.630 8.967 -1.338 1.00 0.00 C ATOM 355 O ASN B 24 7.852 10.160 -1.275 1.00 0.00 O ATOM 356 CB ASN B 24 8.135 8.751 1.127 1.00 0.00 C ATOM 357 CG ASN B 24 9.580 8.945 1.599 1.00 0.00 C ATOM 358 OD1 ASN B 24 10.241 9.883 1.199 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.100 8.092 2.439 1.00 0.00 N ATOM 0 H ASN B 24 10.223 8.220 -0.456 1.00 0.00 H new ATOM 0 HA ASN B 24 7.425 7.168 -0.158 1.00 0.00 H new ATOM 0 HB2 ASN B 24 7.643 9.719 1.034 1.00 0.00 H new ATOM 0 HB3 ASN B 24 7.577 8.179 1.868 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.061 8.213 2.759 1.00 0.00 H new ATOM 0 HD22 ASN B 24 9.546 7.305 2.775 1.00 0.00 H new ATOM 366 N GLN B 25 6.981 8.444 -2.345 1.00 0.00 N ATOM 367 CA GLN B 25 6.484 9.288 -3.465 1.00 0.00 C ATOM 368 C GLN B 25 4.985 9.055 -3.671 1.00 0.00 C ATOM 369 O GLN B 25 4.465 7.997 -3.377 1.00 0.00 O ATOM 370 CB GLN B 25 7.223 8.908 -4.739 1.00 0.00 C ATOM 371 CG GLN B 25 7.121 7.399 -4.977 1.00 0.00 C ATOM 372 CD GLN B 25 8.220 6.961 -5.933 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.711 5.853 -5.857 1.00 0.00 O ATOM 374 NE2 GLN B 25 8.624 7.797 -6.840 1.00 0.00 N ATOM 0 H GLN B 25 6.772 7.450 -2.437 1.00 0.00 H new ATOM 0 HA GLN B 25 6.656 10.338 -3.227 1.00 0.00 H new ATOM 0 HB2 GLN B 25 6.802 9.447 -5.588 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.270 9.202 -4.663 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.212 6.864 -4.032 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.144 7.151 -5.391 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.208 8.726 -6.899 1.00 0.00 H new ATOM 0 HE22 GLN B 25 9.358 7.525 -7.494 1.00 0.00 H new ATOM 383 N HIS B 26 4.285 10.041 -4.171 1.00 0.00 N ATOM 384 CA HIS B 26 2.822 9.881 -4.392 1.00 0.00 C ATOM 385 C HIS B 26 2.572 9.010 -5.627 1.00 0.00 C ATOM 386 O HIS B 26 2.814 9.423 -6.743 1.00 0.00 O ATOM 387 CB HIS B 26 2.187 11.254 -4.639 1.00 0.00 C ATOM 388 CG HIS B 26 2.571 12.221 -3.553 1.00 0.00 C ATOM 389 ND1 HIS B 26 1.628 12.808 -2.719 1.00 0.00 N ATOM 390 CD2 HIS B 26 3.783 12.738 -3.168 1.00 0.00 C ATOM 391 CE1 HIS B 26 2.282 13.636 -1.884 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.595 13.629 -2.118 1.00 0.00 N ATOM 0 H HIS B 26 4.666 10.949 -4.435 1.00 0.00 H new ATOM 0 HA HIS B 26 2.385 9.413 -3.510 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.508 11.640 -5.606 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.102 11.156 -4.679 1.00 0.00 H new ATOM 0 HD2 HIS B 26 4.736 12.491 -3.612 1.00 0.00 H new ATOM 0 HE1 HIS B 26 1.804 14.231 -1.120 1.00 0.00 H new ATOM 0 HE2 HIS B 26 4.311 14.165 -1.629 1.00 0.00 H new ATOM 401 N LEU B 27 2.079 7.812 -5.444 1.00 0.00 N ATOM 402 CA LEU B 27 1.806 6.930 -6.610 1.00 0.00 C ATOM 403 C LEU B 27 0.366 7.135 -7.076 1.00 0.00 C ATOM 404 O LEU B 27 -0.513 7.449 -6.301 1.00 0.00 O ATOM 405 CB LEU B 27 1.979 5.470 -6.201 1.00 0.00 C ATOM 406 CG LEU B 27 3.306 5.275 -5.458 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.296 3.927 -4.744 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.462 5.306 -6.458 1.00 0.00 C ATOM 0 H LEU B 27 1.854 7.409 -4.534 1.00 0.00 H new ATOM 0 HA LEU B 27 2.500 7.177 -7.413 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.150 5.164 -5.563 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.953 4.833 -7.085 1.00 0.00 H new ATOM 0 HG LEU B 27 3.432 6.075 -4.729 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.239 3.788 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.473 3.900 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU B 27 3.169 3.129 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.405 5.167 -5.929 1.00 0.00 H new ATOM 0 HD22 LEU B 27 4.334 4.506 -7.187 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.473 6.267 -6.972 1.00 0.00 H new ATOM 420 N CYS B 28 0.124 6.935 -8.337 1.00 0.00 N ATOM 421 CA CYS B 28 -1.250 7.094 -8.883 1.00 0.00 C ATOM 422 C CYS B 28 -1.360 6.257 -10.156 1.00 0.00 C ATOM 423 O CYS B 28 -0.429 5.577 -10.538 1.00 0.00 O ATOM 424 CB CYS B 28 -1.512 8.564 -9.213 1.00 0.00 C ATOM 425 SG CYS B 28 -1.338 9.571 -7.718 1.00 0.00 S ATOM 0 H CYS B 28 0.829 6.664 -9.023 1.00 0.00 H new ATOM 0 HA CYS B 28 -1.984 6.764 -8.148 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.812 8.905 -9.975 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -2.514 8.680 -9.626 1.00 0.00 H new ATOM 430 N GLY B 29 -2.482 6.290 -10.818 1.00 0.00 N ATOM 431 CA GLY B 29 -2.621 5.481 -12.062 1.00 0.00 C ATOM 432 C GLY B 29 -2.208 4.040 -11.770 1.00 0.00 C ATOM 433 O GLY B 29 -2.432 3.527 -10.692 1.00 0.00 O ATOM 0 H GLY B 29 -3.302 6.836 -10.556 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -3.651 5.512 -12.418 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -1.998 5.898 -12.853 1.00 0.00 H new ATOM 437 N SER B 30 -1.607 3.384 -12.719 1.00 0.00 N ATOM 438 CA SER B 30 -1.181 1.975 -12.491 1.00 0.00 C ATOM 439 C SER B 30 0.103 1.952 -11.654 1.00 0.00 C ATOM 440 O SER B 30 0.455 0.944 -11.075 1.00 0.00 O ATOM 441 CB SER B 30 -0.938 1.285 -13.834 1.00 0.00 C ATOM 442 OG SER B 30 -1.935 1.698 -14.760 1.00 0.00 O ATOM 0 H SER B 30 -1.392 3.760 -13.642 1.00 0.00 H new ATOM 0 HA SER B 30 -1.967 1.444 -11.954 1.00 0.00 H new ATOM 0 HB2 SER B 30 0.053 1.537 -14.212 1.00 0.00 H new ATOM 0 HB3 SER B 30 -0.966 0.202 -13.710 1.00 0.00 H new ATOM 0 HG SER B 30 -1.782 1.259 -15.623 1.00 0.00 H new ATOM 448 N ASP B 31 0.804 3.055 -11.577 1.00 0.00 N ATOM 449 CA ASP B 31 2.061 3.088 -10.766 1.00 0.00 C ATOM 450 C ASP B 31 1.784 2.462 -9.400 1.00 0.00 C ATOM 451 O ASP B 31 2.404 1.495 -9.004 1.00 0.00 O ATOM 452 CB ASP B 31 2.514 4.539 -10.569 1.00 0.00 C ATOM 453 CG ASP B 31 2.581 5.246 -11.925 1.00 0.00 C ATOM 454 OD1 ASP B 31 3.407 6.132 -12.069 1.00 0.00 O ATOM 455 OD2 ASP B 31 1.804 4.889 -12.796 1.00 0.00 O ATOM 0 H ASP B 31 0.562 3.932 -12.039 1.00 0.00 H new ATOM 0 HA ASP B 31 2.843 2.533 -11.284 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.820 5.061 -9.910 1.00 0.00 H new ATOM 0 HB3 ASP B 31 3.491 4.563 -10.087 1.00 0.00 H new ATOM 460 N LEU B 32 0.842 3.008 -8.690 1.00 0.00 N ATOM 461 CA LEU B 32 0.484 2.464 -7.353 1.00 0.00 C ATOM 462 C LEU B 32 0.306 0.948 -7.458 1.00 0.00 C ATOM 463 O LEU B 32 0.929 0.191 -6.741 1.00 0.00 O ATOM 464 CB LEU B 32 -0.822 3.126 -6.911 1.00 0.00 C ATOM 465 CG LEU B 32 -1.390 2.435 -5.673 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.329 2.380 -4.570 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.590 3.239 -5.185 1.00 0.00 C ATOM 0 H LEU B 32 0.297 3.819 -8.982 1.00 0.00 H new ATOM 0 HA LEU B 32 1.268 2.670 -6.624 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -0.646 4.180 -6.696 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -1.549 3.084 -7.722 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.690 1.417 -5.921 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.743 1.886 -3.691 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.537 1.822 -4.926 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.025 3.393 -4.307 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.012 2.762 -4.300 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.272 4.251 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.345 3.279 -5.970 1.00 0.00 H new ATOM 479 N VAL B 33 -0.532 0.495 -8.352 1.00 0.00 N ATOM 480 CA VAL B 33 -0.731 -0.973 -8.497 1.00 0.00 C ATOM 481 C VAL B 33 0.613 -1.629 -8.742 1.00 0.00 C ATOM 482 O VAL B 33 0.944 -2.639 -8.156 1.00 0.00 O ATOM 483 CB VAL B 33 -1.624 -1.267 -9.704 1.00 0.00 C ATOM 484 CG1 VAL B 33 -1.601 -2.774 -10.007 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.047 -0.828 -9.395 1.00 0.00 C ATOM 0 H VAL B 33 -1.084 1.075 -8.984 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.196 -1.357 -7.589 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.256 -0.721 -10.573 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.238 -2.982 -10.867 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.580 -3.085 -10.228 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.969 -3.325 -9.141 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -3.686 -1.036 -10.253 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.416 -1.374 -8.527 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.060 0.241 -9.183 1.00 0.00 H new ATOM 495 N GLU B 34 1.380 -1.070 -9.628 1.00 0.00 N ATOM 496 CA GLU B 34 2.692 -1.657 -9.948 1.00 0.00 C ATOM 497 C GLU B 34 3.420 -1.947 -8.640 1.00 0.00 C ATOM 498 O GLU B 34 4.046 -2.972 -8.472 1.00 0.00 O ATOM 499 CB GLU B 34 3.450 -0.663 -10.862 1.00 0.00 C ATOM 500 CG GLU B 34 4.740 -0.139 -10.231 1.00 0.00 C ATOM 501 CD GLU B 34 5.759 -1.272 -10.086 1.00 0.00 C ATOM 502 OE1 GLU B 34 6.747 -1.069 -9.399 1.00 0.00 O ATOM 503 OE2 GLU B 34 5.534 -2.322 -10.665 1.00 0.00 O ATOM 0 H GLU B 34 1.147 -0.223 -10.146 1.00 0.00 H new ATOM 0 HA GLU B 34 2.608 -2.601 -10.486 1.00 0.00 H new ATOM 0 HB2 GLU B 34 3.687 -1.154 -11.806 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.798 0.179 -11.095 1.00 0.00 H new ATOM 0 HG2 GLU B 34 5.157 0.657 -10.847 1.00 0.00 H new ATOM 0 HG3 GLU B 34 4.525 0.293 -9.254 1.00 0.00 H new ATOM 510 N ALA B 35 3.322 -1.045 -7.717 1.00 0.00 N ATOM 511 CA ALA B 35 3.987 -1.247 -6.416 1.00 0.00 C ATOM 512 C ALA B 35 3.400 -2.490 -5.756 1.00 0.00 C ATOM 513 O ALA B 35 4.093 -3.443 -5.508 1.00 0.00 O ATOM 514 CB ALA B 35 3.769 -0.006 -5.551 1.00 0.00 C ATOM 0 H ALA B 35 2.806 -0.170 -7.810 1.00 0.00 H new ATOM 0 HA ALA B 35 5.059 -1.394 -6.544 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.257 -0.145 -4.586 1.00 0.00 H new ATOM 0 HB2 ALA B 35 4.194 0.865 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.701 0.148 -5.399 1.00 0.00 H new ATOM 520 N LEU B 36 2.127 -2.518 -5.492 1.00 0.00 N ATOM 521 CA LEU B 36 1.555 -3.746 -4.876 1.00 0.00 C ATOM 522 C LEU B 36 1.967 -4.945 -5.722 1.00 0.00 C ATOM 523 O LEU B 36 2.364 -5.975 -5.213 1.00 0.00 O ATOM 524 CB LEU B 36 0.030 -3.664 -4.844 1.00 0.00 C ATOM 525 CG LEU B 36 -0.422 -2.544 -3.896 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.834 -2.109 -4.268 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.439 -3.051 -2.452 1.00 0.00 C ATOM 0 H LEU B 36 1.467 -1.761 -5.671 1.00 0.00 H new ATOM 0 HA LEU B 36 1.925 -3.845 -3.856 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.352 -3.477 -5.847 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.386 -4.617 -4.517 1.00 0.00 H new ATOM 0 HG LEU B 36 0.272 -1.708 -3.984 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.158 -1.314 -3.597 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.844 -1.744 -5.295 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.512 -2.958 -4.179 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.761 -2.248 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.130 -3.890 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.562 -3.376 -2.169 1.00 0.00 H new ATOM 539 N TYR B 37 1.902 -4.806 -7.015 1.00 0.00 N ATOM 540 CA TYR B 37 2.316 -5.920 -7.894 1.00 0.00 C ATOM 541 C TYR B 37 3.787 -6.211 -7.597 1.00 0.00 C ATOM 542 O TYR B 37 4.272 -7.307 -7.781 1.00 0.00 O ATOM 543 CB TYR B 37 2.127 -5.500 -9.354 1.00 0.00 C ATOM 544 CG TYR B 37 2.322 -6.696 -10.254 1.00 0.00 C ATOM 545 CD1 TYR B 37 1.240 -7.539 -10.536 1.00 0.00 C ATOM 546 CD2 TYR B 37 3.581 -6.964 -10.804 1.00 0.00 C ATOM 547 CE1 TYR B 37 1.417 -8.650 -11.369 1.00 0.00 C ATOM 548 CE2 TYR B 37 3.758 -8.075 -11.637 1.00 0.00 C ATOM 549 CZ TYR B 37 2.676 -8.918 -11.920 1.00 0.00 C ATOM 550 OH TYR B 37 2.850 -10.014 -12.741 1.00 0.00 O ATOM 0 H TYR B 37 1.579 -3.967 -7.497 1.00 0.00 H new ATOM 0 HA TYR B 37 1.719 -6.815 -7.718 1.00 0.00 H new ATOM 0 HB2 TYR B 37 1.130 -5.083 -9.497 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.840 -4.717 -9.613 1.00 0.00 H new ATOM 0 HD1 TYR B 37 0.269 -7.332 -10.111 1.00 0.00 H new ATOM 0 HD2 TYR B 37 4.415 -6.314 -10.586 1.00 0.00 H new ATOM 0 HE1 TYR B 37 0.583 -9.300 -11.587 1.00 0.00 H new ATOM 0 HE2 TYR B 37 4.729 -8.282 -12.062 1.00 0.00 H new ATOM 0 HH TYR B 37 3.783 -10.054 -13.039 1.00 0.00 H new ATOM 560 N LEU B 38 4.485 -5.222 -7.108 1.00 0.00 N ATOM 561 CA LEU B 38 5.916 -5.392 -6.750 1.00 0.00 C ATOM 562 C LEU B 38 5.992 -5.951 -5.322 1.00 0.00 C ATOM 563 O LEU B 38 6.464 -7.045 -5.084 1.00 0.00 O ATOM 564 CB LEU B 38 6.574 -4.007 -6.810 1.00 0.00 C ATOM 565 CG LEU B 38 8.094 -4.120 -6.961 1.00 0.00 C ATOM 566 CD1 LEU B 38 8.462 -4.281 -8.436 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.731 -2.837 -6.426 1.00 0.00 C ATOM 0 H LEU B 38 4.113 -4.287 -6.940 1.00 0.00 H new ATOM 0 HA LEU B 38 6.424 -6.076 -7.430 1.00 0.00 H new ATOM 0 HB2 LEU B 38 6.164 -3.443 -7.648 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.337 -3.450 -5.904 1.00 0.00 H new ATOM 0 HG LEU B 38 8.454 -4.987 -6.407 1.00 0.00 H new ATOM 0 HD11 LEU B 38 9.545 -4.361 -8.534 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.994 -5.183 -8.831 1.00 0.00 H new ATOM 0 HD13 LEU B 38 8.110 -3.415 -8.996 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.815 -2.900 -6.526 1.00 0.00 H new ATOM 0 HD22 LEU B 38 8.363 -1.983 -6.995 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.470 -2.712 -5.375 1.00 0.00 H new ATOM 579 N VAL B 39 5.510 -5.186 -4.380 1.00 0.00 N ATOM 580 CA VAL B 39 5.510 -5.607 -2.953 1.00 0.00 C ATOM 581 C VAL B 39 4.871 -6.988 -2.810 1.00 0.00 C ATOM 582 O VAL B 39 5.453 -7.904 -2.263 1.00 0.00 O ATOM 583 CB VAL B 39 4.682 -4.588 -2.152 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.756 -4.887 -0.659 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.226 -3.189 -2.395 1.00 0.00 C ATOM 0 H VAL B 39 5.107 -4.264 -4.547 1.00 0.00 H new ATOM 0 HA VAL B 39 6.535 -5.652 -2.584 1.00 0.00 H new ATOM 0 HB VAL B 39 3.645 -4.655 -2.480 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.163 -4.154 -0.111 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.364 -5.886 -0.468 1.00 0.00 H new ATOM 0 HG13 VAL B 39 5.793 -4.835 -0.328 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.639 -2.467 -1.827 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.267 -3.143 -2.075 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.162 -2.953 -3.457 1.00 0.00 H new ATOM 595 N CYS B 40 3.664 -7.127 -3.268 1.00 0.00 N ATOM 596 CA CYS B 40 2.951 -8.426 -3.134 1.00 0.00 C ATOM 597 C CYS B 40 3.498 -9.457 -4.131 1.00 0.00 C ATOM 598 O CYS B 40 3.496 -10.641 -3.870 1.00 0.00 O ATOM 599 CB CYS B 40 1.456 -8.176 -3.382 1.00 0.00 C ATOM 600 SG CYS B 40 0.450 -9.317 -2.399 1.00 0.00 S ATOM 0 H CYS B 40 3.134 -6.391 -3.734 1.00 0.00 H new ATOM 0 HA CYS B 40 3.104 -8.830 -2.133 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.206 -7.147 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS B 40 1.231 -8.303 -4.441 1.00 0.00 H new ATOM 605 N GLY B 41 3.968 -9.032 -5.266 1.00 0.00 N ATOM 606 CA GLY B 41 4.503 -10.019 -6.248 1.00 0.00 C ATOM 607 C GLY B 41 3.495 -11.161 -6.430 1.00 0.00 C ATOM 608 O GLY B 41 2.386 -10.957 -6.882 1.00 0.00 O ATOM 0 H GLY B 41 4.007 -8.055 -5.558 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.691 -9.531 -7.204 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.457 -10.414 -5.899 1.00 0.00 H new ATOM 612 N GLU B 42 3.878 -12.363 -6.087 1.00 0.00 N ATOM 613 CA GLU B 42 2.951 -13.524 -6.245 1.00 0.00 C ATOM 614 C GLU B 42 2.008 -13.644 -5.040 1.00 0.00 C ATOM 615 O GLU B 42 1.019 -14.348 -5.089 1.00 0.00 O ATOM 616 CB GLU B 42 3.769 -14.807 -6.375 1.00 0.00 C ATOM 617 CG GLU B 42 4.863 -14.612 -7.426 1.00 0.00 C ATOM 618 CD GLU B 42 5.529 -15.956 -7.727 1.00 0.00 C ATOM 619 OE1 GLU B 42 5.203 -16.920 -7.055 1.00 0.00 O ATOM 620 OE2 GLU B 42 6.354 -15.998 -8.625 1.00 0.00 O ATOM 0 H GLU B 42 4.795 -12.592 -5.703 1.00 0.00 H new ATOM 0 HA GLU B 42 2.349 -13.367 -7.140 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.215 -15.065 -5.414 1.00 0.00 H new ATOM 0 HB3 GLU B 42 3.121 -15.636 -6.659 1.00 0.00 H new ATOM 0 HG2 GLU B 42 4.436 -14.194 -8.337 1.00 0.00 H new ATOM 0 HG3 GLU B 42 5.605 -13.899 -7.066 1.00 0.00 H new ATOM 627 N ARG B 43 2.304 -12.979 -3.958 1.00 0.00 N ATOM 628 CA ARG B 43 1.415 -13.084 -2.760 1.00 0.00 C ATOM 629 C ARG B 43 -0.011 -12.668 -3.133 1.00 0.00 C ATOM 630 O ARG B 43 -0.969 -13.059 -2.495 1.00 0.00 O ATOM 631 CB ARG B 43 1.931 -12.173 -1.639 1.00 0.00 C ATOM 632 CG ARG B 43 3.144 -12.805 -0.956 1.00 0.00 C ATOM 633 CD ARG B 43 3.621 -11.894 0.187 1.00 0.00 C ATOM 634 NE ARG B 43 5.074 -12.120 0.420 1.00 0.00 N ATOM 635 CZ ARG B 43 5.691 -11.473 1.371 1.00 0.00 C ATOM 636 NH1 ARG B 43 6.965 -11.669 1.574 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.035 -10.628 2.118 1.00 0.00 N ATOM 0 H ARG B 43 3.116 -12.371 -3.848 1.00 0.00 H new ATOM 0 HA ARG B 43 1.415 -14.117 -2.413 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.202 -11.200 -2.048 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.141 -12.003 -0.907 1.00 0.00 H new ATOM 0 HG2 ARG B 43 2.884 -13.789 -0.566 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.947 -12.950 -1.679 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.439 -10.849 -0.065 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.058 -12.106 1.096 1.00 0.00 H new ATOM 0 HE ARG B 43 5.587 -12.781 -0.164 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.479 -12.328 0.989 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.447 -11.163 2.317 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.040 -10.473 1.959 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.518 -10.123 2.861 1.00 0.00 H new ATOM 651 N GLY B 44 -0.158 -11.880 -4.157 1.00 0.00 N ATOM 652 CA GLY B 44 -1.522 -11.437 -4.572 1.00 0.00 C ATOM 653 C GLY B 44 -2.014 -10.331 -3.633 1.00 0.00 C ATOM 654 O GLY B 44 -1.989 -10.475 -2.424 1.00 0.00 O ATOM 0 H GLY B 44 0.607 -11.521 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.500 -11.072 -5.599 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.212 -12.281 -4.549 1.00 0.00 H new ATOM 658 N TYR B 45 -2.461 -9.224 -4.183 1.00 0.00 N ATOM 659 CA TYR B 45 -2.960 -8.091 -3.343 1.00 0.00 C ATOM 660 C TYR B 45 -4.404 -7.784 -3.719 1.00 0.00 C ATOM 661 O TYR B 45 -4.965 -8.382 -4.616 1.00 0.00 O ATOM 662 CB TYR B 45 -2.107 -6.843 -3.598 1.00 0.00 C ATOM 663 CG TYR B 45 -2.157 -6.500 -5.062 1.00 0.00 C ATOM 664 CD1 TYR B 45 -2.959 -5.450 -5.517 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.393 -7.238 -5.964 1.00 0.00 C ATOM 666 CE1 TYR B 45 -2.997 -5.139 -6.879 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.427 -6.932 -7.328 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.230 -5.882 -7.788 1.00 0.00 C ATOM 669 OH TYR B 45 -2.267 -5.581 -9.134 1.00 0.00 O ATOM 0 H TYR B 45 -2.501 -9.058 -5.189 1.00 0.00 H new ATOM 0 HA TYR B 45 -2.897 -8.370 -2.291 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.477 -6.007 -3.004 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.077 -7.023 -3.289 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.550 -4.879 -4.816 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -0.773 -8.048 -5.609 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -3.616 -4.327 -7.231 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -0.834 -7.505 -8.026 1.00 0.00 H new ATOM 0 HH TYR B 45 -1.676 -6.192 -9.622 1.00 0.00 H new ATOM 679 N PHE B 46 -5.006 -6.847 -3.034 1.00 0.00 N ATOM 680 CA PHE B 46 -6.421 -6.467 -3.329 1.00 0.00 C ATOM 681 C PHE B 46 -6.482 -4.964 -3.592 1.00 0.00 C ATOM 682 O PHE B 46 -6.133 -4.163 -2.746 1.00 0.00 O ATOM 683 CB PHE B 46 -7.301 -6.814 -2.126 1.00 0.00 C ATOM 684 CG PHE B 46 -6.873 -8.151 -1.560 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.505 -8.263 -0.212 1.00 0.00 C ATOM 686 CD2 PHE B 46 -6.845 -9.280 -2.388 1.00 0.00 C ATOM 687 CE1 PHE B 46 -6.111 -9.503 0.305 1.00 0.00 C ATOM 688 CE2 PHE B 46 -6.450 -10.519 -1.870 1.00 0.00 C ATOM 689 CZ PHE B 46 -6.083 -10.630 -0.523 1.00 0.00 C ATOM 0 H PHE B 46 -4.573 -6.323 -2.274 1.00 0.00 H new ATOM 0 HA PHE B 46 -6.779 -7.010 -4.204 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.216 -6.040 -1.364 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.348 -6.852 -2.426 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -6.525 -7.393 0.428 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -7.128 -9.195 -3.427 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -5.829 -9.589 1.344 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -6.428 -11.389 -2.509 1.00 0.00 H new ATOM 0 HZ PHE B 46 -5.778 -11.586 -0.123 1.00 0.00 H new ATOM 699 N TYR B 47 -6.923 -4.578 -4.759 1.00 0.00 N ATOM 700 CA TYR B 47 -7.015 -3.124 -5.100 1.00 0.00 C ATOM 701 C TYR B 47 -8.416 -2.823 -5.638 1.00 0.00 C ATOM 702 O TYR B 47 -8.749 -3.184 -6.746 1.00 0.00 O ATOM 703 CB TYR B 47 -5.978 -2.799 -6.176 1.00 0.00 C ATOM 704 CG TYR B 47 -6.026 -1.325 -6.493 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.309 -0.415 -5.707 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.790 -0.867 -7.573 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.355 0.949 -6.001 1.00 0.00 C ATOM 708 CE2 TYR B 47 -6.836 0.501 -7.867 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.119 1.409 -7.081 1.00 0.00 C ATOM 710 OH TYR B 47 -6.163 2.757 -7.373 1.00 0.00 O ATOM 0 H TYR B 47 -7.227 -5.211 -5.499 1.00 0.00 H new ATOM 0 HA TYR B 47 -6.826 -2.520 -4.212 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -4.982 -3.075 -5.831 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.177 -3.382 -7.075 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.720 -0.768 -4.873 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.344 -1.569 -8.179 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -4.801 1.650 -5.395 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.425 0.855 -8.700 1.00 0.00 H new ATOM 0 HH TYR B 47 -5.319 3.177 -7.105 1.00 0.00 H new