USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 22 HIS :FLIP no HD1:sc= -3.12 F(o=-4.2!,f=-3.1) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0269 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 146:sc= 0.253 (180deg=-1.17) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.923 K(o=-0.92,f=-2.9!) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 17 GLN : amide:sc= -4.07! C(o=-4.1!,f=-6.8!) USER MOD Single : A 18 ASN : amide:sc= -0.418 K(o=-0.42,f=-3.9!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -9.24! C(o=-9.2!,f=-11!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.763 F(o=-1.8!,f=-0.76) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.691 -4.851 5.841 1.00 0.00 N ATOM 2 CA GLY A 1 21.577 -6.198 6.370 1.00 0.00 C ATOM 3 C GLY A 1 20.856 -6.239 7.702 1.00 0.00 C ATOM 4 O GLY A 1 19.980 -5.416 7.967 1.00 0.00 O ATOM 0 H1 GLY A 1 21.432 -4.850 4.834 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.052 -4.218 6.363 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.671 -4.518 5.946 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.044 -6.823 5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.573 -6.625 6.486 1.00 0.00 H new ATOM 8 N SER A 2 21.223 -7.200 8.543 1.00 0.00 N ATOM 9 CA SER A 2 20.601 -7.349 9.854 1.00 0.00 C ATOM 10 C SER A 2 21.613 -7.095 10.967 1.00 0.00 C ATOM 11 O SER A 2 21.645 -7.812 11.967 1.00 0.00 O ATOM 12 CB SER A 2 20.003 -8.749 10.002 1.00 0.00 C ATOM 13 OG SER A 2 21.020 -9.734 10.065 1.00 0.00 O ATOM 0 H SER A 2 21.948 -7.888 8.340 1.00 0.00 H new ATOM 0 HA SER A 2 19.803 -6.611 9.937 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.393 -8.794 10.904 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.343 -8.957 9.160 1.00 0.00 H new ATOM 0 HG SER A 2 20.612 -10.620 10.161 1.00 0.00 H new ATOM 19 N SER A 3 22.437 -6.068 10.786 1.00 0.00 N ATOM 20 CA SER A 3 23.453 -5.720 11.773 1.00 0.00 C ATOM 21 C SER A 3 23.585 -4.206 11.907 1.00 0.00 C ATOM 22 O SER A 3 23.938 -3.515 10.952 1.00 0.00 O ATOM 23 CB SER A 3 24.802 -6.328 11.383 1.00 0.00 C ATOM 24 OG SER A 3 24.775 -7.741 11.492 1.00 0.00 O ATOM 0 H SER A 3 22.421 -5.462 9.965 1.00 0.00 H new ATOM 0 HA SER A 3 23.143 -6.127 12.736 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.051 -6.044 10.361 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.585 -5.925 12.025 1.00 0.00 H new ATOM 0 HG SER A 3 25.648 -8.106 11.236 1.00 0.00 H new ATOM 30 N GLY A 4 23.297 -3.697 13.101 1.00 0.00 N ATOM 31 CA GLY A 4 23.388 -2.268 13.340 1.00 0.00 C ATOM 32 C GLY A 4 22.066 -1.559 13.126 1.00 0.00 C ATOM 33 O GLY A 4 21.038 -2.200 12.907 1.00 0.00 O ATOM 0 H GLY A 4 23.002 -4.248 13.907 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.729 -2.095 14.361 1.00 0.00 H new ATOM 0 HA3 GLY A 4 24.139 -1.839 12.676 1.00 0.00 H new ATOM 37 N SER A 5 22.091 -0.232 13.190 1.00 0.00 N ATOM 38 CA SER A 5 20.883 0.565 13.007 1.00 0.00 C ATOM 39 C SER A 5 20.545 0.706 11.526 1.00 0.00 C ATOM 40 O SER A 5 19.447 0.357 11.093 1.00 0.00 O ATOM 41 CB SER A 5 21.060 1.949 13.635 1.00 0.00 C ATOM 42 OG SER A 5 19.809 2.513 13.986 1.00 0.00 O ATOM 0 H SER A 5 22.934 0.314 13.367 1.00 0.00 H new ATOM 0 HA SER A 5 20.059 0.051 13.503 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.689 1.872 14.522 1.00 0.00 H new ATOM 0 HB3 SER A 5 21.575 2.606 12.935 1.00 0.00 H new ATOM 0 HG SER A 5 19.949 3.396 14.387 1.00 0.00 H new ATOM 48 N SER A 6 21.497 1.220 10.754 1.00 0.00 N ATOM 49 CA SER A 6 21.300 1.412 9.322 1.00 0.00 C ATOM 50 C SER A 6 21.215 0.070 8.601 1.00 0.00 C ATOM 51 O SER A 6 21.853 -0.904 9.001 1.00 0.00 O ATOM 52 CB SER A 6 22.439 2.248 8.736 1.00 0.00 C ATOM 53 OG SER A 6 22.545 3.498 9.394 1.00 0.00 O ATOM 0 H SER A 6 22.413 1.511 11.096 1.00 0.00 H new ATOM 0 HA SER A 6 20.359 1.943 9.178 1.00 0.00 H new ATOM 0 HB2 SER A 6 23.379 1.704 8.829 1.00 0.00 H new ATOM 0 HB3 SER A 6 22.267 2.407 7.672 1.00 0.00 H new ATOM 0 HG SER A 6 23.281 4.013 9.002 1.00 0.00 H new ATOM 59 N GLY A 7 20.422 0.026 7.534 1.00 0.00 N ATOM 60 CA GLY A 7 20.268 -1.200 6.774 1.00 0.00 C ATOM 61 C GLY A 7 18.958 -1.249 6.013 1.00 0.00 C ATOM 62 O GLY A 7 18.918 -0.975 4.813 1.00 0.00 O ATOM 0 H GLY A 7 19.884 0.818 7.183 1.00 0.00 H new ATOM 0 HA2 GLY A 7 21.096 -1.295 6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 7 20.324 -2.053 7.451 1.00 0.00 H new ATOM 66 N LYS A 8 17.883 -1.601 6.710 1.00 0.00 N ATOM 67 CA LYS A 8 16.565 -1.686 6.093 1.00 0.00 C ATOM 68 C LYS A 8 15.786 -0.389 6.292 1.00 0.00 C ATOM 69 O LYS A 8 16.133 0.431 7.142 1.00 0.00 O ATOM 70 CB LYS A 8 15.779 -2.860 6.681 1.00 0.00 C ATOM 71 CG LYS A 8 15.553 -2.751 8.179 1.00 0.00 C ATOM 72 CD LYS A 8 14.751 -3.928 8.709 1.00 0.00 C ATOM 73 CE LYS A 8 13.255 -3.663 8.632 1.00 0.00 C ATOM 74 NZ LYS A 8 12.697 -4.016 7.297 1.00 0.00 N ATOM 0 H LYS A 8 17.899 -1.832 7.703 1.00 0.00 H new ATOM 0 HA LYS A 8 16.702 -1.847 5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.813 -2.927 6.180 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.313 -3.786 6.469 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.514 -2.705 8.691 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.028 -1.822 8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.993 -4.823 8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.034 -4.126 9.743 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.744 -4.239 9.403 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.061 -2.611 8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.729 -4.378 7.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.682 -3.170 6.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.290 -4.747 6.855 1.00 0.00 H new ATOM 88 N LYS A 9 14.732 -0.211 5.503 1.00 0.00 N ATOM 89 CA LYS A 9 13.902 0.984 5.593 1.00 0.00 C ATOM 90 C LYS A 9 12.421 0.625 5.523 1.00 0.00 C ATOM 91 O LYS A 9 12.053 -0.432 5.013 1.00 0.00 O ATOM 92 CB LYS A 9 14.255 1.961 4.469 1.00 0.00 C ATOM 93 CG LYS A 9 15.384 2.914 4.823 1.00 0.00 C ATOM 94 CD LYS A 9 15.597 3.954 3.736 1.00 0.00 C ATOM 95 CE LYS A 9 16.966 4.606 3.850 1.00 0.00 C ATOM 96 NZ LYS A 9 18.030 3.780 3.215 1.00 0.00 N ATOM 0 H LYS A 9 14.432 -0.880 4.794 1.00 0.00 H new ATOM 0 HA LYS A 9 14.097 1.460 6.554 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.534 1.394 3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.369 2.541 4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.158 3.413 5.766 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.304 2.350 4.973 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.497 3.485 2.757 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.822 4.718 3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.940 5.589 3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.207 4.762 4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.947 4.259 3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.073 2.851 3.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.814 3.652 2.206 1.00 0.00 H new ATOM 110 N ASN A 10 11.577 1.513 6.037 1.00 0.00 N ATOM 111 CA ASN A 10 10.135 1.290 6.032 1.00 0.00 C ATOM 112 C ASN A 10 9.395 2.529 5.539 1.00 0.00 C ATOM 113 O ASN A 10 8.879 3.326 6.322 1.00 0.00 O ATOM 114 CB ASN A 10 9.651 0.916 7.434 1.00 0.00 C ATOM 115 CG ASN A 10 8.430 0.017 7.403 1.00 0.00 C ATOM 116 OD1 ASN A 10 7.634 0.064 6.465 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.278 -0.809 8.433 1.00 0.00 N ATOM 0 H ASN A 10 11.866 2.394 6.462 1.00 0.00 H new ATOM 0 HA ASN A 10 9.922 0.467 5.350 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.455 0.413 7.971 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.416 1.824 7.989 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.476 -1.438 8.468 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.963 -0.814 9.189 1.00 0.00 H new ATOM 124 N PRO A 11 9.339 2.695 4.209 1.00 0.00 N ATOM 125 CA PRO A 11 8.663 3.834 3.581 1.00 0.00 C ATOM 126 C PRO A 11 7.147 3.765 3.734 1.00 0.00 C ATOM 127 O PRO A 11 6.458 4.783 3.662 1.00 0.00 O ATOM 128 CB PRO A 11 9.058 3.713 2.107 1.00 0.00 C ATOM 129 CG PRO A 11 9.357 2.267 1.913 1.00 0.00 C ATOM 130 CD PRO A 11 9.932 1.784 3.216 1.00 0.00 C ATOM 0 HA PRO A 11 8.952 4.781 4.037 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.251 4.042 1.452 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.926 4.331 1.878 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.454 1.713 1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.064 2.121 1.096 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.665 0.746 3.413 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.021 1.839 3.220 1.00 0.00 H new ATOM 138 N CYS A 12 6.633 2.558 3.946 1.00 0.00 N ATOM 139 CA CYS A 12 5.199 2.354 4.110 1.00 0.00 C ATOM 140 C CYS A 12 4.566 3.524 4.858 1.00 0.00 C ATOM 141 O CYS A 12 3.429 3.906 4.584 1.00 0.00 O ATOM 142 CB CYS A 12 4.930 1.049 4.860 1.00 0.00 C ATOM 143 SG CYS A 12 4.753 -0.407 3.779 1.00 0.00 S ATOM 0 H CYS A 12 7.189 1.705 4.008 1.00 0.00 H new ATOM 0 HA CYS A 12 4.750 2.293 3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.745 0.871 5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.021 1.163 5.450 1.00 0.00 H new ATOM 148 N ASN A 13 5.311 4.087 5.804 1.00 0.00 N ATOM 149 CA ASN A 13 4.822 5.213 6.592 1.00 0.00 C ATOM 150 C ASN A 13 5.736 6.424 6.434 1.00 0.00 C ATOM 151 O ASN A 13 5.404 7.526 6.871 1.00 0.00 O ATOM 152 CB ASN A 13 4.724 4.823 8.068 1.00 0.00 C ATOM 153 CG ASN A 13 6.085 4.665 8.717 1.00 0.00 C ATOM 154 OD1 ASN A 13 6.628 5.613 9.285 1.00 0.00 O ATOM 155 ND2 ASN A 13 6.644 3.463 8.635 1.00 0.00 N ATOM 0 H ASN A 13 6.255 3.782 6.043 1.00 0.00 H new ATOM 0 HA ASN A 13 3.830 5.478 6.226 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.155 5.582 8.604 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.171 3.888 8.158 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.560 3.297 9.053 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.158 2.706 8.154 1.00 0.00 H new ATOM 162 N ALA A 14 6.888 6.212 5.806 1.00 0.00 N ATOM 163 CA ALA A 14 7.848 7.287 5.588 1.00 0.00 C ATOM 164 C ALA A 14 7.490 8.100 4.349 1.00 0.00 C ATOM 165 O ALA A 14 7.158 9.281 4.446 1.00 0.00 O ATOM 166 CB ALA A 14 9.255 6.720 5.461 1.00 0.00 C ATOM 0 H ALA A 14 7.179 5.306 5.439 1.00 0.00 H new ATOM 0 HA ALA A 14 7.812 7.953 6.450 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.962 7.534 5.298 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.517 6.189 6.376 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.295 6.031 4.617 1.00 0.00 H new ATOM 172 N GLU A 15 7.560 7.461 3.186 1.00 0.00 N ATOM 173 CA GLU A 15 7.244 8.127 1.928 1.00 0.00 C ATOM 174 C GLU A 15 5.844 7.752 1.450 1.00 0.00 C ATOM 175 O GLU A 15 5.210 8.498 0.704 1.00 0.00 O ATOM 176 CB GLU A 15 8.275 7.761 0.858 1.00 0.00 C ATOM 177 CG GLU A 15 8.491 8.852 -0.177 1.00 0.00 C ATOM 178 CD GLU A 15 8.625 10.229 0.446 1.00 0.00 C ATOM 179 OE1 GLU A 15 9.331 10.352 1.468 1.00 0.00 O ATOM 180 OE2 GLU A 15 8.023 11.183 -0.091 1.00 0.00 O ATOM 0 H GLU A 15 7.833 6.483 3.089 1.00 0.00 H new ATOM 0 HA GLU A 15 7.275 9.203 2.099 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.226 7.538 1.343 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.954 6.850 0.352 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.389 8.629 -0.753 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.656 8.854 -0.877 1.00 0.00 H new ATOM 187 N PHE A 16 5.368 6.590 1.886 1.00 0.00 N ATOM 188 CA PHE A 16 4.045 6.113 1.502 1.00 0.00 C ATOM 189 C PHE A 16 3.034 6.357 2.619 1.00 0.00 C ATOM 190 O PHE A 16 1.968 5.742 2.650 1.00 0.00 O ATOM 191 CB PHE A 16 4.095 4.623 1.160 1.00 0.00 C ATOM 192 CG PHE A 16 5.080 4.289 0.077 1.00 0.00 C ATOM 193 CD1 PHE A 16 4.866 4.708 -1.226 1.00 0.00 C ATOM 194 CD2 PHE A 16 6.221 3.556 0.362 1.00 0.00 C ATOM 195 CE1 PHE A 16 5.771 4.403 -2.225 1.00 0.00 C ATOM 196 CE2 PHE A 16 7.130 3.249 -0.633 1.00 0.00 C ATOM 197 CZ PHE A 16 6.904 3.671 -1.928 1.00 0.00 C ATOM 0 H PHE A 16 5.879 5.961 2.506 1.00 0.00 H new ATOM 0 HA PHE A 16 3.728 6.670 0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.350 4.061 2.058 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.102 4.296 0.851 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.981 5.280 -1.464 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.402 3.221 1.373 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.593 4.737 -3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.017 2.679 -0.398 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.612 3.429 -2.707 1.00 0.00 H new ATOM 207 N GLN A 17 3.378 7.257 3.534 1.00 0.00 N ATOM 208 CA GLN A 17 2.502 7.581 4.654 1.00 0.00 C ATOM 209 C GLN A 17 1.068 7.792 4.180 1.00 0.00 C ATOM 210 O GLN A 17 0.139 7.159 4.680 1.00 0.00 O ATOM 211 CB GLN A 17 3.003 8.833 5.375 1.00 0.00 C ATOM 212 CG GLN A 17 2.422 9.006 6.769 1.00 0.00 C ATOM 213 CD GLN A 17 2.700 7.818 7.669 1.00 0.00 C ATOM 214 OE1 GLN A 17 3.633 7.838 8.473 1.00 0.00 O ATOM 215 NE2 GLN A 17 1.891 6.774 7.538 1.00 0.00 N ATOM 0 H GLN A 17 4.257 7.775 3.522 1.00 0.00 H new ATOM 0 HA GLN A 17 2.516 6.741 5.348 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.090 8.791 5.446 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.757 9.710 4.776 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.838 9.906 7.223 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.345 9.156 6.694 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.130 6.800 6.859 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.030 5.945 8.116 1.00 0.00 H new ATOM 224 N ASN A 18 0.896 8.686 3.212 1.00 0.00 N ATOM 225 CA ASN A 18 -0.426 8.981 2.670 1.00 0.00 C ATOM 226 C ASN A 18 -0.734 8.090 1.471 1.00 0.00 C ATOM 227 O ASN A 18 -1.483 8.476 0.573 1.00 0.00 O ATOM 228 CB ASN A 18 -0.516 10.453 2.263 1.00 0.00 C ATOM 229 CG ASN A 18 -0.304 11.392 3.435 1.00 0.00 C ATOM 230 OD1 ASN A 18 0.299 11.019 4.441 1.00 0.00 O ATOM 231 ND2 ASN A 18 -0.801 12.617 3.309 1.00 0.00 N ATOM 0 H ASN A 18 1.655 9.219 2.787 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.163 8.780 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.229 10.661 1.495 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.493 10.645 1.819 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.690 13.293 4.065 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.294 12.882 2.456 1.00 0.00 H new ATOM 238 N PHE A 19 -0.152 6.896 1.463 1.00 0.00 N ATOM 239 CA PHE A 19 -0.364 5.949 0.374 1.00 0.00 C ATOM 240 C PHE A 19 -1.547 5.033 0.672 1.00 0.00 C ATOM 241 O PHE A 19 -2.615 5.163 0.072 1.00 0.00 O ATOM 242 CB PHE A 19 0.897 5.113 0.145 1.00 0.00 C ATOM 243 CG PHE A 19 0.790 4.176 -1.024 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.149 4.568 -2.188 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.330 2.901 -0.958 1.00 0.00 C ATOM 246 CE1 PHE A 19 0.050 3.708 -3.265 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.234 2.037 -2.032 1.00 0.00 C ATOM 248 CZ PHE A 19 0.592 2.440 -3.187 1.00 0.00 C ATOM 0 H PHE A 19 0.470 6.561 2.198 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.585 6.517 -0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.743 5.782 -0.012 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.109 4.536 1.045 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.278 5.558 -2.254 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.831 2.579 -0.057 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.451 4.027 -4.167 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.661 1.047 -1.969 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.514 1.765 -4.027 1.00 0.00 H new ATOM 258 N CYS A 20 -1.351 4.106 1.603 1.00 0.00 N ATOM 259 CA CYS A 20 -2.399 3.166 1.982 1.00 0.00 C ATOM 260 C CYS A 20 -3.505 3.871 2.763 1.00 0.00 C ATOM 261 O CYS A 20 -3.420 4.017 3.983 1.00 0.00 O ATOM 262 CB CYS A 20 -1.815 2.027 2.819 1.00 0.00 C ATOM 263 SG CYS A 20 -0.143 1.512 2.310 1.00 0.00 S ATOM 0 H CYS A 20 -0.474 3.985 2.110 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.829 2.753 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.786 2.336 3.864 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.482 1.167 2.759 1.00 0.00 H new ATOM 268 N ILE A 21 -4.540 4.305 2.052 1.00 0.00 N ATOM 269 CA ILE A 21 -5.662 4.993 2.678 1.00 0.00 C ATOM 270 C ILE A 21 -6.298 4.131 3.764 1.00 0.00 C ATOM 271 O ILE A 21 -6.382 4.536 4.924 1.00 0.00 O ATOM 272 CB ILE A 21 -6.738 5.373 1.644 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.146 6.293 0.574 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.920 6.041 2.330 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.817 6.162 -0.775 1.00 0.00 C ATOM 0 H ILE A 21 -4.625 4.192 1.042 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.264 5.903 3.126 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.092 4.463 1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.225 7.327 0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.084 6.074 0.465 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.672 6.304 1.586 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.354 5.355 3.058 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.583 6.944 2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.346 6.843 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.715 5.138 -1.134 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.874 6.410 -0.681 1.00 0.00 H new ATOM 287 N HIS A 22 -6.744 2.939 3.380 1.00 0.00 N ATOM 288 CA HIS A 22 -7.371 2.018 4.321 1.00 0.00 C ATOM 289 C HIS A 22 -6.821 0.605 4.146 1.00 0.00 C ATOM 290 O HIS A 22 -7.254 -0.135 3.264 1.00 0.00 O ATOM 291 CB HIS A 22 -8.888 2.015 4.130 1.00 0.00 C ATOM 292 CG HIS A 22 -9.515 3.365 4.295 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.265 4.102 3.442 1.00 0.00 N flip ATOM 294 CD2 HIS A 22 -9.402 4.112 5.448 1.00 0.00 C flip ATOM 295 CE1 HIS A 22 -10.588 5.269 4.090 1.00 0.00 C flip ATOM 296 NE2 HIS A 22 -10.055 5.250 5.299 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.683 2.589 2.424 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.140 2.356 5.331 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.120 1.635 3.135 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.335 1.326 4.847 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.863 3.813 6.335 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.181 6.072 3.678 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.134 5.989 5.998 1.00 0.00 H new ATOM 305 N GLY A 23 -5.864 0.239 4.994 1.00 0.00 N ATOM 306 CA GLY A 23 -5.270 -1.083 4.915 1.00 0.00 C ATOM 307 C GLY A 23 -3.910 -1.148 5.580 1.00 0.00 C ATOM 308 O GLY A 23 -3.338 -0.119 5.939 1.00 0.00 O ATOM 0 H GLY A 23 -5.490 0.834 5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.936 -1.806 5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.174 -1.373 3.869 1.00 0.00 H new ATOM 312 N GLU A 24 -3.390 -2.360 5.745 1.00 0.00 N ATOM 313 CA GLU A 24 -2.089 -2.554 6.373 1.00 0.00 C ATOM 314 C GLU A 24 -0.981 -2.606 5.325 1.00 0.00 C ATOM 315 O GLU A 24 -1.092 -3.312 4.322 1.00 0.00 O ATOM 316 CB GLU A 24 -2.084 -3.841 7.201 1.00 0.00 C ATOM 317 CG GLU A 24 -0.774 -4.091 7.929 1.00 0.00 C ATOM 318 CD GLU A 24 -0.437 -2.991 8.917 1.00 0.00 C ATOM 319 OE1 GLU A 24 -0.039 -1.895 8.469 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.570 -3.225 10.136 1.00 0.00 O ATOM 0 H GLU A 24 -3.850 -3.222 5.452 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.902 -1.706 7.032 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.893 -3.797 7.931 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.292 -4.686 6.545 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.832 -5.043 8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.032 -4.179 7.200 1.00 0.00 H new ATOM 327 N CYS A 25 0.088 -1.854 5.564 1.00 0.00 N ATOM 328 CA CYS A 25 1.217 -1.812 4.642 1.00 0.00 C ATOM 329 C CYS A 25 2.339 -2.733 5.114 1.00 0.00 C ATOM 330 O CYS A 25 2.714 -2.723 6.286 1.00 0.00 O ATOM 331 CB CYS A 25 1.739 -0.381 4.508 1.00 0.00 C ATOM 332 SG CYS A 25 2.825 -0.118 3.069 1.00 0.00 S ATOM 0 H CYS A 25 0.196 -1.265 6.389 1.00 0.00 H new ATOM 0 HA CYS A 25 0.872 -2.158 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.890 0.299 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.284 -0.118 5.414 1.00 0.00 H new ATOM 337 N LYS A 26 2.870 -3.529 4.192 1.00 0.00 N ATOM 338 CA LYS A 26 3.950 -4.455 4.511 1.00 0.00 C ATOM 339 C LYS A 26 5.091 -4.327 3.506 1.00 0.00 C ATOM 340 O LYS A 26 5.008 -4.839 2.390 1.00 0.00 O ATOM 341 CB LYS A 26 3.428 -5.893 4.525 1.00 0.00 C ATOM 342 CG LYS A 26 4.454 -6.908 5.000 1.00 0.00 C ATOM 343 CD LYS A 26 4.421 -7.070 6.511 1.00 0.00 C ATOM 344 CE LYS A 26 5.220 -5.978 7.206 1.00 0.00 C ATOM 345 NZ LYS A 26 5.665 -6.397 8.564 1.00 0.00 N ATOM 0 H LYS A 26 2.570 -3.551 3.217 1.00 0.00 H new ATOM 0 HA LYS A 26 4.331 -4.203 5.501 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.551 -5.946 5.170 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.101 -6.162 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.261 -7.870 4.526 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.450 -6.593 4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.388 -7.044 6.858 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.824 -8.046 6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.090 -5.723 6.601 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.612 -5.077 7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.206 -5.626 9.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.834 -6.616 9.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.266 -7.242 8.487 1.00 0.00 H new ATOM 359 N TYR A 27 6.155 -3.642 3.911 1.00 0.00 N ATOM 360 CA TYR A 27 7.312 -3.446 3.046 1.00 0.00 C ATOM 361 C TYR A 27 8.075 -4.753 2.852 1.00 0.00 C ATOM 362 O TYR A 27 8.343 -5.477 3.812 1.00 0.00 O ATOM 363 CB TYR A 27 8.241 -2.383 3.634 1.00 0.00 C ATOM 364 CG TYR A 27 9.495 -2.156 2.819 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.450 -1.460 1.618 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.724 -2.638 3.252 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.592 -1.252 0.870 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.872 -2.432 2.511 1.00 0.00 C ATOM 369 CZ TYR A 27 11.801 -1.739 1.321 1.00 0.00 C ATOM 370 OH TYR A 27 12.942 -1.532 0.579 1.00 0.00 O ATOM 0 H TYR A 27 6.240 -3.213 4.833 1.00 0.00 H new ATOM 0 HA TYR A 27 6.953 -3.108 2.074 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.696 -1.442 3.717 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.523 -2.678 4.645 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.506 -1.075 1.263 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.783 -3.183 4.183 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.539 -0.711 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.820 -2.812 2.862 1.00 0.00 H new ATOM 0 HH TYR A 27 13.708 -1.937 1.037 1.00 0.00 H new ATOM 380 N ILE A 28 8.422 -5.049 1.604 1.00 0.00 N ATOM 381 CA ILE A 28 9.155 -6.267 1.283 1.00 0.00 C ATOM 382 C ILE A 28 10.590 -5.954 0.875 1.00 0.00 C ATOM 383 O ILE A 28 10.827 -5.161 -0.036 1.00 0.00 O ATOM 384 CB ILE A 28 8.471 -7.055 0.150 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.992 -7.277 0.475 1.00 0.00 C ATOM 386 CG2 ILE A 28 9.176 -8.384 -0.071 1.00 0.00 C ATOM 387 CD1 ILE A 28 6.340 -8.343 -0.377 1.00 0.00 C ATOM 0 H ILE A 28 8.207 -4.462 0.798 1.00 0.00 H new ATOM 0 HA ILE A 28 9.162 -6.878 2.186 1.00 0.00 H new ATOM 0 HB ILE A 28 8.538 -6.474 -0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.897 -7.554 1.525 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.454 -6.338 0.343 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.681 -8.929 -0.875 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.216 -8.203 -0.342 1.00 0.00 H new ATOM 0 HG23 ILE A 28 9.137 -8.973 0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.293 -8.447 -0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.404 -8.059 -1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.853 -9.293 -0.227 1.00 0.00 H new ATOM 399 N GLU A 29 11.544 -6.582 1.554 1.00 0.00 N ATOM 400 CA GLU A 29 12.957 -6.371 1.260 1.00 0.00 C ATOM 401 C GLU A 29 13.391 -7.197 0.053 1.00 0.00 C ATOM 402 O GLU A 29 13.965 -6.669 -0.901 1.00 0.00 O ATOM 403 CB GLU A 29 13.813 -6.733 2.475 1.00 0.00 C ATOM 404 CG GLU A 29 14.030 -5.575 3.434 1.00 0.00 C ATOM 405 CD GLU A 29 14.804 -5.981 4.674 1.00 0.00 C ATOM 406 OE1 GLU A 29 16.050 -6.027 4.608 1.00 0.00 O ATOM 407 OE2 GLU A 29 14.162 -6.252 5.710 1.00 0.00 O ATOM 0 H GLU A 29 11.365 -7.241 2.311 1.00 0.00 H new ATOM 0 HA GLU A 29 13.100 -5.316 1.026 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.338 -7.554 3.012 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.782 -7.095 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.567 -4.778 2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 29 13.063 -5.168 3.731 1.00 0.00 H new ATOM 414 N HIS A 30 13.115 -8.496 0.102 1.00 0.00 N ATOM 415 CA HIS A 30 13.477 -9.396 -0.987 1.00 0.00 C ATOM 416 C HIS A 30 12.915 -8.897 -2.314 1.00 0.00 C ATOM 417 O HIS A 30 13.324 -9.351 -3.384 1.00 0.00 O ATOM 418 CB HIS A 30 12.963 -10.808 -0.702 1.00 0.00 C ATOM 419 CG HIS A 30 11.580 -11.058 -1.218 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.444 -10.825 -0.473 1.00 0.00 N ATOM 421 CD2 HIS A 30 11.153 -11.523 -2.416 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.378 -11.136 -1.188 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.781 -11.563 -2.372 1.00 0.00 N ATOM 0 H HIS A 30 12.642 -8.949 0.884 1.00 0.00 H new ATOM 0 HA HIS A 30 14.564 -9.420 -1.059 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.645 -11.531 -1.149 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.977 -10.980 0.374 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.776 -11.809 -3.251 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.352 -11.055 -0.861 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.172 -11.872 -3.130 1.00 0.00 H new ATOM 432 N LEU A 31 11.975 -7.961 -2.239 1.00 0.00 N ATOM 433 CA LEU A 31 11.356 -7.399 -3.434 1.00 0.00 C ATOM 434 C LEU A 31 11.587 -5.894 -3.512 1.00 0.00 C ATOM 435 O LEU A 31 11.435 -5.287 -4.571 1.00 0.00 O ATOM 436 CB LEU A 31 9.856 -7.698 -3.444 1.00 0.00 C ATOM 437 CG LEU A 31 9.436 -9.008 -4.111 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.035 -9.405 -3.672 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.507 -8.882 -5.626 1.00 0.00 C ATOM 0 H LEU A 31 11.625 -7.575 -1.362 1.00 0.00 H new ATOM 0 HA LEU A 31 11.819 -7.863 -4.305 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.501 -7.709 -2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.346 -6.877 -3.948 1.00 0.00 H new ATOM 0 HG LEU A 31 10.128 -9.791 -3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.753 -10.340 -4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.016 -9.537 -2.590 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.330 -8.623 -3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.205 -9.824 -6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.839 -8.087 -5.957 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.528 -8.645 -5.924 1.00 0.00 H new ATOM 451 N GLU A 32 11.957 -5.298 -2.382 1.00 0.00 N ATOM 452 CA GLU A 32 12.211 -3.864 -2.323 1.00 0.00 C ATOM 453 C GLU A 32 11.018 -3.078 -2.860 1.00 0.00 C ATOM 454 O GLU A 32 11.183 -2.078 -3.559 1.00 0.00 O ATOM 455 CB GLU A 32 13.468 -3.512 -3.122 1.00 0.00 C ATOM 456 CG GLU A 32 14.718 -4.225 -2.634 1.00 0.00 C ATOM 457 CD GLU A 32 15.989 -3.641 -3.219 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.224 -3.828 -4.431 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.748 -2.997 -2.465 1.00 0.00 O ATOM 0 H GLU A 32 12.087 -5.786 -1.496 1.00 0.00 H new ATOM 0 HA GLU A 32 12.365 -3.591 -1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.304 -3.761 -4.170 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.631 -2.435 -3.072 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.763 -4.167 -1.546 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.654 -5.281 -2.895 1.00 0.00 H new ATOM 466 N ALA A 33 9.816 -3.538 -2.529 1.00 0.00 N ATOM 467 CA ALA A 33 8.595 -2.879 -2.976 1.00 0.00 C ATOM 468 C ALA A 33 7.561 -2.823 -1.857 1.00 0.00 C ATOM 469 O ALA A 33 7.443 -3.753 -1.059 1.00 0.00 O ATOM 470 CB ALA A 33 8.024 -3.594 -4.191 1.00 0.00 C ATOM 0 H ALA A 33 9.662 -4.365 -1.952 1.00 0.00 H new ATOM 0 HA ALA A 33 8.845 -1.855 -3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.112 -3.091 -4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.754 -3.576 -5.000 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.796 -4.628 -3.931 1.00 0.00 H new ATOM 476 N VAL A 34 6.812 -1.725 -1.804 1.00 0.00 N ATOM 477 CA VAL A 34 5.786 -1.548 -0.783 1.00 0.00 C ATOM 478 C VAL A 34 4.444 -2.098 -1.252 1.00 0.00 C ATOM 479 O VAL A 34 4.179 -2.184 -2.452 1.00 0.00 O ATOM 480 CB VAL A 34 5.618 -0.064 -0.408 1.00 0.00 C ATOM 481 CG1 VAL A 34 6.534 0.302 0.749 1.00 0.00 C ATOM 482 CG2 VAL A 34 5.888 0.823 -1.614 1.00 0.00 C ATOM 0 H VAL A 34 6.897 -0.945 -2.456 1.00 0.00 H new ATOM 0 HA VAL A 34 6.115 -2.102 0.096 1.00 0.00 H new ATOM 0 HB VAL A 34 4.588 0.098 -0.089 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.401 1.354 0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.288 -0.311 1.616 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.571 0.126 0.462 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.765 1.869 -1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.907 0.660 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.186 0.577 -2.411 1.00 0.00 H new ATOM 492 N THR A 35 3.597 -2.471 -0.297 1.00 0.00 N ATOM 493 CA THR A 35 2.281 -3.013 -0.611 1.00 0.00 C ATOM 494 C THR A 35 1.277 -2.690 0.489 1.00 0.00 C ATOM 495 O THR A 35 1.631 -2.619 1.666 1.00 0.00 O ATOM 496 CB THR A 35 2.336 -4.540 -0.809 1.00 0.00 C ATOM 497 OG1 THR A 35 1.028 -5.043 -1.103 1.00 0.00 O ATOM 498 CG2 THR A 35 2.881 -5.227 0.434 1.00 0.00 C ATOM 0 H THR A 35 3.800 -2.407 0.701 1.00 0.00 H new ATOM 0 HA THR A 35 1.959 -2.545 -1.541 1.00 0.00 H new ATOM 0 HB THR A 35 3.003 -4.752 -1.645 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.072 -6.014 -1.229 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.911 -6.304 0.271 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.888 -4.863 0.639 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.236 -5.006 1.284 1.00 0.00 H new ATOM 506 N CYS A 36 0.021 -2.496 0.099 1.00 0.00 N ATOM 507 CA CYS A 36 -1.036 -2.181 1.052 1.00 0.00 C ATOM 508 C CYS A 36 -2.167 -3.202 0.967 1.00 0.00 C ATOM 509 O CYS A 36 -2.921 -3.231 -0.006 1.00 0.00 O ATOM 510 CB CYS A 36 -1.583 -0.776 0.793 1.00 0.00 C ATOM 511 SG CYS A 36 -0.295 0.497 0.593 1.00 0.00 S ATOM 0 H CYS A 36 -0.289 -2.552 -0.871 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.610 -2.219 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.200 -0.798 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.234 -0.493 1.620 1.00 0.00 H new ATOM 516 N LYS A 37 -2.279 -4.039 1.993 1.00 0.00 N ATOM 517 CA LYS A 37 -3.318 -5.061 2.037 1.00 0.00 C ATOM 518 C LYS A 37 -4.684 -4.438 2.306 1.00 0.00 C ATOM 519 O LYS A 37 -4.913 -3.853 3.365 1.00 0.00 O ATOM 520 CB LYS A 37 -2.997 -6.098 3.116 1.00 0.00 C ATOM 521 CG LYS A 37 -4.084 -7.143 3.297 1.00 0.00 C ATOM 522 CD LYS A 37 -3.556 -8.379 4.007 1.00 0.00 C ATOM 523 CE LYS A 37 -2.876 -9.332 3.035 1.00 0.00 C ATOM 524 NZ LYS A 37 -2.506 -10.618 3.687 1.00 0.00 N ATOM 0 H LYS A 37 -1.663 -4.030 2.806 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.349 -5.554 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.063 -6.598 2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.836 -5.585 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.908 -6.717 3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.485 -7.425 2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.849 -8.081 4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.378 -8.892 4.506 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.541 -9.529 2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.981 -8.860 2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.045 -11.240 2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.851 -10.433 4.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.363 -11.081 4.052 1.00 0.00 H new ATOM 538 N CYS A 38 -5.589 -4.568 1.342 1.00 0.00 N ATOM 539 CA CYS A 38 -6.933 -4.019 1.475 1.00 0.00 C ATOM 540 C CYS A 38 -7.863 -5.015 2.161 1.00 0.00 C ATOM 541 O CYS A 38 -8.002 -6.155 1.718 1.00 0.00 O ATOM 542 CB CYS A 38 -7.492 -3.645 0.100 1.00 0.00 C ATOM 543 SG CYS A 38 -6.256 -2.948 -1.041 1.00 0.00 S ATOM 0 H CYS A 38 -5.416 -5.049 0.459 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.873 -3.122 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.931 -4.533 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.297 -2.922 0.231 1.00 0.00 H new ATOM 548 N GLN A 39 -8.496 -4.576 3.244 1.00 0.00 N ATOM 549 CA GLN A 39 -9.412 -5.430 3.991 1.00 0.00 C ATOM 550 C GLN A 39 -10.526 -5.952 3.091 1.00 0.00 C ATOM 551 O GLN A 39 -10.545 -5.680 1.891 1.00 0.00 O ATOM 552 CB GLN A 39 -10.010 -4.662 5.171 1.00 0.00 C ATOM 553 CG GLN A 39 -8.996 -4.314 6.248 1.00 0.00 C ATOM 554 CD GLN A 39 -8.317 -5.539 6.828 1.00 0.00 C ATOM 555 OE1 GLN A 39 -7.362 -6.092 6.090 1.00 0.00 O flip ATOM 556 NE2 GLN A 39 -8.648 -5.985 7.927 1.00 0.00 N flip ATOM 0 H GLN A 39 -8.392 -3.635 3.623 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.848 -6.282 4.370 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.465 -3.743 4.802 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.808 -5.258 5.614 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.241 -3.649 5.829 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.495 -3.767 7.048 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.387 -5.528 8.461 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.183 -6.811 8.303 1.00 0.00 H new ATOM 565 N GLN A 40 -11.452 -6.704 3.678 1.00 0.00 N ATOM 566 CA GLN A 40 -12.569 -7.265 2.928 1.00 0.00 C ATOM 567 C GLN A 40 -13.461 -6.160 2.371 1.00 0.00 C ATOM 568 O GLN A 40 -14.015 -6.288 1.280 1.00 0.00 O ATOM 569 CB GLN A 40 -13.390 -8.200 3.817 1.00 0.00 C ATOM 570 CG GLN A 40 -14.215 -9.212 3.038 1.00 0.00 C ATOM 571 CD GLN A 40 -15.263 -9.894 3.896 1.00 0.00 C ATOM 572 OE1 GLN A 40 -14.947 -10.764 4.708 1.00 0.00 O ATOM 573 NE2 GLN A 40 -16.519 -9.501 3.720 1.00 0.00 N ATOM 0 H GLN A 40 -11.450 -6.939 4.671 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.163 -7.834 2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.717 -8.733 4.489 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -14.056 -7.603 4.440 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.704 -8.711 2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -13.552 -9.966 2.613 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.735 -8.776 3.036 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -17.267 -9.924 4.269 1.00 0.00 H new ATOM 582 N GLU A 41 -13.594 -5.076 3.129 1.00 0.00 N ATOM 583 CA GLU A 41 -14.420 -3.949 2.711 1.00 0.00 C ATOM 584 C GLU A 41 -13.781 -3.212 1.538 1.00 0.00 C ATOM 585 O GLU A 41 -14.454 -2.865 0.568 1.00 0.00 O ATOM 586 CB GLU A 41 -14.635 -2.984 3.879 1.00 0.00 C ATOM 587 CG GLU A 41 -15.235 -3.643 5.110 1.00 0.00 C ATOM 588 CD GLU A 41 -15.676 -2.635 6.154 1.00 0.00 C ATOM 589 OE1 GLU A 41 -16.779 -2.069 6.004 1.00 0.00 O ATOM 590 OE2 GLU A 41 -14.918 -2.413 7.121 1.00 0.00 O ATOM 0 H GLU A 41 -13.141 -4.954 4.035 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.386 -4.339 2.390 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.680 -2.533 4.148 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.289 -2.175 3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.090 -4.250 4.812 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.502 -4.319 5.550 1.00 0.00 H new ATOM 597 N TYR A 42 -12.478 -2.975 1.636 1.00 0.00 N ATOM 598 CA TYR A 42 -11.747 -2.275 0.586 1.00 0.00 C ATOM 599 C TYR A 42 -11.135 -3.264 -0.402 1.00 0.00 C ATOM 600 O TYR A 42 -11.143 -4.474 -0.174 1.00 0.00 O ATOM 601 CB TYR A 42 -10.650 -1.400 1.195 1.00 0.00 C ATOM 602 CG TYR A 42 -11.145 -0.486 2.293 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.674 0.764 1.998 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.083 -0.874 3.626 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.126 1.602 2.999 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.535 -0.043 4.633 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.055 1.194 4.315 1.00 0.00 C ATOM 608 OH TYR A 42 -12.505 2.026 5.314 1.00 0.00 O ATOM 0 H TYR A 42 -11.906 -3.257 2.432 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.451 -1.640 0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.865 -2.042 1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.199 -0.797 0.407 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.733 1.086 0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.675 -1.841 3.879 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.533 2.572 2.753 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.481 -0.361 5.664 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.385 1.589 6.183 1.00 0.00 H new ATOM 618 N PHE A 43 -10.603 -2.739 -1.501 1.00 0.00 N ATOM 619 CA PHE A 43 -9.986 -3.573 -2.525 1.00 0.00 C ATOM 620 C PHE A 43 -9.027 -2.756 -3.388 1.00 0.00 C ATOM 621 O PHE A 43 -8.928 -1.539 -3.242 1.00 0.00 O ATOM 622 CB PHE A 43 -11.060 -4.215 -3.405 1.00 0.00 C ATOM 623 CG PHE A 43 -12.161 -3.270 -3.794 1.00 0.00 C ATOM 624 CD1 PHE A 43 -13.265 -3.098 -2.974 1.00 0.00 C ATOM 625 CD2 PHE A 43 -12.092 -2.554 -4.977 1.00 0.00 C ATOM 626 CE1 PHE A 43 -14.280 -2.229 -3.329 1.00 0.00 C ATOM 627 CE2 PHE A 43 -13.104 -1.684 -5.338 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.198 -1.520 -4.512 1.00 0.00 C ATOM 0 H PHE A 43 -10.587 -1.740 -1.705 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.418 -4.358 -2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.592 -4.606 -4.308 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.492 -5.065 -2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.333 -3.649 -2.048 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.237 -2.677 -5.626 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.136 -2.105 -2.682 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.039 -1.133 -6.265 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.988 -0.839 -4.790 1.00 0.00 H new ATOM 638 N GLY A 44 -8.323 -3.437 -4.287 1.00 0.00 N ATOM 639 CA GLY A 44 -7.381 -2.760 -5.159 1.00 0.00 C ATOM 640 C GLY A 44 -5.988 -2.690 -4.566 1.00 0.00 C ATOM 641 O GLY A 44 -5.565 -3.599 -3.852 1.00 0.00 O ATOM 0 H GLY A 44 -8.388 -4.445 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.339 -3.279 -6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.738 -1.750 -5.360 1.00 0.00 H new ATOM 645 N GLU A 45 -5.273 -1.610 -4.863 1.00 0.00 N ATOM 646 CA GLU A 45 -3.918 -1.428 -4.355 1.00 0.00 C ATOM 647 C GLU A 45 -3.903 -0.448 -3.185 1.00 0.00 C ATOM 648 O GLU A 45 -3.481 -0.791 -2.081 1.00 0.00 O ATOM 649 CB GLU A 45 -2.996 -0.925 -5.468 1.00 0.00 C ATOM 650 CG GLU A 45 -1.526 -1.214 -5.216 1.00 0.00 C ATOM 651 CD GLU A 45 -0.675 -1.032 -6.458 1.00 0.00 C ATOM 652 OE1 GLU A 45 -0.586 -1.985 -7.260 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.099 0.063 -6.628 1.00 0.00 O ATOM 0 H GLU A 45 -5.609 -0.848 -5.452 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.556 -2.394 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.292 -1.386 -6.410 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.132 0.150 -5.583 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.160 -0.555 -4.429 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.417 -2.236 -4.852 1.00 0.00 H new ATOM 660 N ARG A 46 -4.366 0.772 -3.437 1.00 0.00 N ATOM 661 CA ARG A 46 -4.404 1.802 -2.406 1.00 0.00 C ATOM 662 C ARG A 46 -5.396 1.435 -1.306 1.00 0.00 C ATOM 663 O ARG A 46 -5.176 1.731 -0.132 1.00 0.00 O ATOM 664 CB ARG A 46 -4.781 3.152 -3.018 1.00 0.00 C ATOM 665 CG ARG A 46 -3.674 3.771 -3.857 1.00 0.00 C ATOM 666 CD ARG A 46 -3.758 5.289 -3.857 1.00 0.00 C ATOM 667 NE ARG A 46 -2.842 5.888 -4.824 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.109 5.995 -6.120 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.259 5.547 -6.603 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.224 6.552 -6.937 1.00 0.00 N ATOM 0 H ARG A 46 -4.720 1.071 -4.346 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.410 1.875 -1.965 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.668 3.025 -3.639 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.048 3.842 -2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.704 3.459 -3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.742 3.402 -4.880 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.779 5.596 -4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.529 5.665 -2.860 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.948 6.244 -4.485 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.942 5.118 -5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.461 5.631 -7.599 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.338 6.898 -6.569 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.430 6.634 -7.933 1.00 0.00 H new ATOM 684 N CYS A 47 -6.490 0.788 -1.696 1.00 0.00 N ATOM 685 CA CYS A 47 -7.517 0.381 -0.745 1.00 0.00 C ATOM 686 C CYS A 47 -8.279 1.592 -0.216 1.00 0.00 C ATOM 687 O CYS A 47 -8.557 1.691 0.979 1.00 0.00 O ATOM 688 CB CYS A 47 -6.889 -0.389 0.418 1.00 0.00 C ATOM 689 SG CYS A 47 -5.433 -1.380 -0.046 1.00 0.00 S ATOM 0 H CYS A 47 -6.687 0.535 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.220 -0.270 -1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.601 0.319 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.641 -1.049 0.851 1.00 0.00 H new ATOM 694 N GLY A 48 -8.615 2.513 -1.114 1.00 0.00 N ATOM 695 CA GLY A 48 -9.342 3.705 -0.719 1.00 0.00 C ATOM 696 C GLY A 48 -10.842 3.543 -0.859 1.00 0.00 C ATOM 697 O GLY A 48 -11.611 4.168 -0.130 1.00 0.00 O ATOM 0 H GLY A 48 -8.396 2.455 -2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.101 3.947 0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.012 4.546 -1.328 1.00 0.00 H new ATOM 701 N GLU A 49 -11.260 2.703 -1.801 1.00 0.00 N ATOM 702 CA GLU A 49 -12.679 2.463 -2.036 1.00 0.00 C ATOM 703 C GLU A 49 -13.110 1.126 -1.441 1.00 0.00 C ATOM 704 O GLU A 49 -12.294 0.222 -1.258 1.00 0.00 O ATOM 705 CB GLU A 49 -12.982 2.488 -3.535 1.00 0.00 C ATOM 706 CG GLU A 49 -13.277 3.878 -4.073 1.00 0.00 C ATOM 707 CD GLU A 49 -14.665 4.365 -3.703 1.00 0.00 C ATOM 708 OE1 GLU A 49 -15.098 4.109 -2.560 1.00 0.00 O ATOM 709 OE2 GLU A 49 -15.317 5.001 -4.557 1.00 0.00 O ATOM 0 H GLU A 49 -10.636 2.178 -2.414 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.242 3.258 -1.546 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.133 2.071 -4.076 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.836 1.841 -3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.536 4.578 -3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -13.175 3.873 -5.158 1.00 0.00 H new ATOM 716 N LYS A 50 -14.399 1.007 -1.139 1.00 0.00 N ATOM 717 CA LYS A 50 -14.941 -0.218 -0.565 1.00 0.00 C ATOM 718 C LYS A 50 -16.330 -0.513 -1.124 1.00 0.00 C ATOM 719 O LYS A 50 -17.219 0.338 -1.084 1.00 0.00 O ATOM 720 CB LYS A 50 -15.007 -0.106 0.960 1.00 0.00 C ATOM 721 CG LYS A 50 -15.775 1.110 1.448 1.00 0.00 C ATOM 722 CD LYS A 50 -15.680 1.261 2.957 1.00 0.00 C ATOM 723 CE LYS A 50 -16.869 2.028 3.516 1.00 0.00 C ATOM 724 NZ LYS A 50 -16.699 2.336 4.963 1.00 0.00 N ATOM 0 H LYS A 50 -15.088 1.745 -1.283 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.278 -1.040 -0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.474 -1.005 1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.993 -0.068 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.383 2.006 0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.821 1.022 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.631 0.275 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.757 1.780 3.214 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.996 2.957 2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.778 1.444 3.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.530 2.859 5.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.603 1.449 5.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.846 2.915 5.097 1.00 0.00 H new TER 738 LYS A 50