USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 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= -1.65 F(o=-3.1,f=-1.6) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0775 USER MOD Single : A 5 SER OG : rot 51:sc= 0.435 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.032 (180deg=-0.26) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 13 ASN : amide:sc= -1.84 K(o=-1.8,f=-3!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -1.78! C(o=-1.8!,f=-4.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.781 USER MOD Single : A 30 HIS : no HD1:sc= -11.5! C(o=-11!,f=-13!) USER MOD Single : A 35 THR OG1 : rot 180:sc=-0.00349 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.0607 X(o=-0.061,f=-0.31) USER MOD Single : A 40 GLN : amide:sc=-0.00788 K(o=-0.0079,f=-0.66) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.312 -13.582 16.044 1.00 0.00 N ATOM 2 CA GLY A 1 4.558 -13.515 14.616 1.00 0.00 C ATOM 3 C GLY A 1 5.455 -12.354 14.236 1.00 0.00 C ATOM 4 O GLY A 1 6.593 -12.552 13.811 1.00 0.00 O ATOM 0 H1 GLY A 1 3.694 -14.392 16.252 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.215 -13.697 16.547 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.850 -12.705 16.358 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.016 -14.447 14.285 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.607 -13.423 14.091 1.00 0.00 H new ATOM 8 N SER A 2 4.940 -11.137 14.386 1.00 0.00 N ATOM 9 CA SER A 2 5.700 -9.939 14.050 1.00 0.00 C ATOM 10 C SER A 2 6.208 -9.247 15.310 1.00 0.00 C ATOM 11 O SER A 2 7.367 -8.838 15.383 1.00 0.00 O ATOM 12 CB SER A 2 4.835 -8.973 13.237 1.00 0.00 C ATOM 13 OG SER A 2 3.618 -8.692 13.906 1.00 0.00 O ATOM 0 H SER A 2 4.000 -10.955 14.738 1.00 0.00 H new ATOM 0 HA SER A 2 6.559 -10.239 13.450 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.382 -8.046 13.066 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.625 -9.404 12.258 1.00 0.00 H new ATOM 0 HG SER A 2 3.084 -8.071 13.367 1.00 0.00 H new ATOM 19 N SER A 3 5.333 -9.119 16.302 1.00 0.00 N ATOM 20 CA SER A 3 5.690 -8.473 17.560 1.00 0.00 C ATOM 21 C SER A 3 6.640 -7.303 17.318 1.00 0.00 C ATOM 22 O SER A 3 7.606 -7.111 18.055 1.00 0.00 O ATOM 23 CB SER A 3 6.338 -9.482 18.510 1.00 0.00 C ATOM 24 OG SER A 3 7.462 -10.101 17.908 1.00 0.00 O ATOM 0 H SER A 3 4.371 -9.454 16.259 1.00 0.00 H new ATOM 0 HA SER A 3 4.777 -8.090 18.016 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.644 -8.978 19.427 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.608 -10.241 18.792 1.00 0.00 H new ATOM 0 HG SER A 3 7.859 -10.740 18.536 1.00 0.00 H new ATOM 30 N GLY A 4 6.355 -6.523 16.280 1.00 0.00 N ATOM 31 CA GLY A 4 7.192 -5.381 15.959 1.00 0.00 C ATOM 32 C GLY A 4 8.569 -5.790 15.475 1.00 0.00 C ATOM 33 O GLY A 4 9.146 -6.758 15.969 1.00 0.00 O ATOM 0 H GLY A 4 5.560 -6.661 15.656 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.704 -4.781 15.191 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.293 -4.749 16.841 1.00 0.00 H new ATOM 37 N SER A 5 9.096 -5.051 14.504 1.00 0.00 N ATOM 38 CA SER A 5 10.412 -5.345 13.949 1.00 0.00 C ATOM 39 C SER A 5 11.344 -4.146 14.096 1.00 0.00 C ATOM 40 O SER A 5 11.342 -3.238 13.265 1.00 0.00 O ATOM 41 CB SER A 5 10.292 -5.734 12.474 1.00 0.00 C ATOM 42 OG SER A 5 9.574 -4.753 11.745 1.00 0.00 O ATOM 0 H SER A 5 8.632 -4.245 14.086 1.00 0.00 H new ATOM 0 HA SER A 5 10.834 -6.182 14.505 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.286 -5.855 12.045 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.788 -6.697 12.388 1.00 0.00 H new ATOM 0 HG SER A 5 9.954 -3.868 11.925 1.00 0.00 H new ATOM 48 N SER A 6 12.141 -4.151 15.160 1.00 0.00 N ATOM 49 CA SER A 6 13.076 -3.063 15.419 1.00 0.00 C ATOM 50 C SER A 6 14.334 -3.213 14.569 1.00 0.00 C ATOM 51 O SER A 6 15.227 -3.994 14.895 1.00 0.00 O ATOM 52 CB SER A 6 13.451 -3.027 16.902 1.00 0.00 C ATOM 53 OG SER A 6 12.447 -2.381 17.666 1.00 0.00 O ATOM 0 H SER A 6 12.158 -4.896 15.856 1.00 0.00 H new ATOM 0 HA SER A 6 12.587 -2.126 15.152 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.594 -4.043 17.269 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.400 -2.506 17.028 1.00 0.00 H new ATOM 0 HG SER A 6 12.709 -2.372 18.610 1.00 0.00 H new ATOM 59 N GLY A 7 14.396 -2.458 13.476 1.00 0.00 N ATOM 60 CA GLY A 7 15.548 -2.521 12.595 1.00 0.00 C ATOM 61 C GLY A 7 15.371 -1.676 11.350 1.00 0.00 C ATOM 62 O GLY A 7 15.046 -0.492 11.434 1.00 0.00 O ATOM 0 H GLY A 7 13.669 -1.804 13.185 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.434 -2.186 13.135 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.724 -3.557 12.305 1.00 0.00 H new ATOM 66 N LYS A 8 15.588 -2.284 10.188 1.00 0.00 N ATOM 67 CA LYS A 8 15.452 -1.580 8.919 1.00 0.00 C ATOM 68 C LYS A 8 14.100 -0.881 8.826 1.00 0.00 C ATOM 69 O LYS A 8 13.051 -1.521 8.912 1.00 0.00 O ATOM 70 CB LYS A 8 15.615 -2.556 7.751 1.00 0.00 C ATOM 71 CG LYS A 8 15.959 -1.879 6.436 1.00 0.00 C ATOM 72 CD LYS A 8 17.461 -1.741 6.256 1.00 0.00 C ATOM 73 CE LYS A 8 18.077 -3.019 5.706 1.00 0.00 C ATOM 74 NZ LYS A 8 19.546 -2.885 5.502 1.00 0.00 N ATOM 0 H LYS A 8 15.859 -3.263 10.100 1.00 0.00 H new ATOM 0 HA LYS A 8 16.236 -0.824 8.866 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.397 -3.275 7.996 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.691 -3.120 7.628 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.544 -2.456 5.609 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.495 -0.893 6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.673 -0.913 5.579 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.922 -1.496 7.213 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.880 -3.842 6.393 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.601 -3.273 4.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.927 -3.777 5.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.734 -2.117 4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.004 -2.668 6.410 1.00 0.00 H new ATOM 88 N LYS A 9 14.130 0.435 8.648 1.00 0.00 N ATOM 89 CA LYS A 9 12.907 1.221 8.540 1.00 0.00 C ATOM 90 C LYS A 9 12.195 0.943 7.220 1.00 0.00 C ATOM 91 O LYS A 9 12.796 0.430 6.277 1.00 0.00 O ATOM 92 CB LYS A 9 13.224 2.714 8.656 1.00 0.00 C ATOM 93 CG LYS A 9 12.096 3.530 9.263 1.00 0.00 C ATOM 94 CD LYS A 9 11.920 3.225 10.741 1.00 0.00 C ATOM 95 CE LYS A 9 11.236 4.372 11.469 1.00 0.00 C ATOM 96 NZ LYS A 9 12.122 5.564 11.583 1.00 0.00 N ATOM 0 H LYS A 9 14.989 0.980 8.575 1.00 0.00 H new ATOM 0 HA LYS A 9 12.246 0.931 9.357 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.120 2.840 9.263 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.453 3.106 7.665 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.303 4.592 9.132 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.167 3.318 8.734 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.331 2.315 10.858 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.894 3.035 11.193 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.324 4.647 10.938 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.939 4.044 12.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.790 6.171 12.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.096 5.255 11.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.100 6.099 10.692 1.00 0.00 H new ATOM 110 N ASN A 10 10.912 1.285 7.161 1.00 0.00 N ATOM 111 CA ASN A 10 10.119 1.072 5.956 1.00 0.00 C ATOM 112 C ASN A 10 9.603 2.397 5.403 1.00 0.00 C ATOM 113 O ASN A 10 9.365 3.355 6.140 1.00 0.00 O ATOM 114 CB ASN A 10 8.945 0.137 6.251 1.00 0.00 C ATOM 115 CG ASN A 10 9.399 -1.232 6.719 1.00 0.00 C ATOM 116 OD1 ASN A 10 10.243 -1.868 6.086 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.841 -1.692 7.832 1.00 0.00 N ATOM 0 H ASN A 10 10.400 1.711 7.933 1.00 0.00 H new ATOM 0 HA ASN A 10 10.761 0.611 5.205 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.309 0.586 7.014 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.337 0.028 5.353 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.107 -2.607 8.196 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.146 -1.130 8.324 1.00 0.00 H new ATOM 124 N PRO A 11 9.424 2.455 4.075 1.00 0.00 N ATOM 125 CA PRO A 11 8.932 3.657 3.395 1.00 0.00 C ATOM 126 C PRO A 11 7.466 3.939 3.703 1.00 0.00 C ATOM 127 O PRO A 11 6.987 5.059 3.522 1.00 0.00 O ATOM 128 CB PRO A 11 9.112 3.323 1.912 1.00 0.00 C ATOM 129 CG PRO A 11 9.074 1.835 1.851 1.00 0.00 C ATOM 130 CD PRO A 11 9.687 1.352 3.136 1.00 0.00 C ATOM 0 HA PRO A 11 9.466 4.553 3.713 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.319 3.764 1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.057 3.711 1.531 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.050 1.475 1.747 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.631 1.465 0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.232 0.420 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.755 1.164 3.026 1.00 0.00 H new ATOM 138 N CYS A 12 6.757 2.917 4.170 1.00 0.00 N ATOM 139 CA CYS A 12 5.344 3.054 4.504 1.00 0.00 C ATOM 140 C CYS A 12 5.143 4.101 5.595 1.00 0.00 C ATOM 141 O CYS A 12 4.091 4.734 5.676 1.00 0.00 O ATOM 142 CB CYS A 12 4.774 1.710 4.960 1.00 0.00 C ATOM 143 SG CYS A 12 4.258 0.619 3.595 1.00 0.00 S ATOM 0 H CYS A 12 7.138 1.984 4.326 1.00 0.00 H new ATOM 0 HA CYS A 12 4.814 3.381 3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.524 1.194 5.560 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.917 1.892 5.609 1.00 0.00 H new ATOM 148 N ASN A 13 6.160 4.279 6.432 1.00 0.00 N ATOM 149 CA ASN A 13 6.095 5.249 7.519 1.00 0.00 C ATOM 150 C ASN A 13 7.061 6.405 7.276 1.00 0.00 C ATOM 151 O ASN A 13 7.337 7.197 8.176 1.00 0.00 O ATOM 152 CB ASN A 13 6.416 4.574 8.854 1.00 0.00 C ATOM 153 CG ASN A 13 7.852 4.091 8.927 1.00 0.00 C ATOM 154 OD1 ASN A 13 8.748 4.834 9.328 1.00 0.00 O ATOM 155 ND2 ASN A 13 8.077 2.842 8.538 1.00 0.00 N ATOM 0 H ASN A 13 7.039 3.764 6.378 1.00 0.00 H new ATOM 0 HA ASN A 13 5.081 5.647 7.556 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.230 5.276 9.667 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.743 3.729 9.002 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.023 2.462 8.564 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.304 2.262 8.213 1.00 0.00 H new ATOM 162 N ALA A 14 7.571 6.494 6.052 1.00 0.00 N ATOM 163 CA ALA A 14 8.504 7.554 5.689 1.00 0.00 C ATOM 164 C ALA A 14 7.872 8.527 4.700 1.00 0.00 C ATOM 165 O ALA A 14 7.535 9.656 5.056 1.00 0.00 O ATOM 166 CB ALA A 14 9.777 6.959 5.106 1.00 0.00 C ATOM 0 H ALA A 14 7.354 5.845 5.295 1.00 0.00 H new ATOM 0 HA ALA A 14 8.755 8.108 6.593 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.465 7.761 4.839 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.246 6.309 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.533 6.379 4.216 1.00 0.00 H new ATOM 172 N GLU A 15 7.715 8.082 3.457 1.00 0.00 N ATOM 173 CA GLU A 15 7.124 8.916 2.417 1.00 0.00 C ATOM 174 C GLU A 15 5.873 8.260 1.838 1.00 0.00 C ATOM 175 O GLU A 15 5.054 8.918 1.197 1.00 0.00 O ATOM 176 CB GLU A 15 8.139 9.175 1.302 1.00 0.00 C ATOM 177 CG GLU A 15 9.022 10.386 1.552 1.00 0.00 C ATOM 178 CD GLU A 15 10.239 10.057 2.395 1.00 0.00 C ATOM 179 OE1 GLU A 15 10.098 9.275 3.358 1.00 0.00 O ATOM 180 OE2 GLU A 15 11.331 10.581 2.092 1.00 0.00 O ATOM 0 H GLU A 15 7.989 7.150 3.146 1.00 0.00 H new ATOM 0 HA GLU A 15 6.839 9.867 2.868 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.770 8.294 1.185 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.606 9.313 0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.347 10.797 0.596 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.438 11.160 2.050 1.00 0.00 H new ATOM 187 N PHE A 16 5.734 6.959 2.070 1.00 0.00 N ATOM 188 CA PHE A 16 4.585 6.212 1.571 1.00 0.00 C ATOM 189 C PHE A 16 3.480 6.149 2.621 1.00 0.00 C ATOM 190 O PHE A 16 2.585 5.308 2.546 1.00 0.00 O ATOM 191 CB PHE A 16 5.004 4.796 1.171 1.00 0.00 C ATOM 192 CG PHE A 16 5.919 4.756 -0.020 1.00 0.00 C ATOM 193 CD1 PHE A 16 7.170 5.351 0.030 1.00 0.00 C ATOM 194 CD2 PHE A 16 5.529 4.124 -1.189 1.00 0.00 C ATOM 195 CE1 PHE A 16 8.013 5.316 -1.064 1.00 0.00 C ATOM 196 CE2 PHE A 16 6.368 4.086 -2.287 1.00 0.00 C ATOM 197 CZ PHE A 16 7.612 4.682 -2.224 1.00 0.00 C ATOM 0 H PHE A 16 6.402 6.400 2.600 1.00 0.00 H new ATOM 0 HA PHE A 16 4.200 6.731 0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.500 4.320 2.017 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.112 4.209 0.954 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.489 5.848 0.934 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.558 3.655 -1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.985 5.784 -1.012 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.051 3.591 -3.193 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.270 4.653 -3.080 1.00 0.00 H new ATOM 207 N GLN A 17 3.550 7.046 3.600 1.00 0.00 N ATOM 208 CA GLN A 17 2.557 7.091 4.667 1.00 0.00 C ATOM 209 C GLN A 17 1.196 7.515 4.125 1.00 0.00 C ATOM 210 O GLN A 17 0.158 7.058 4.601 1.00 0.00 O ATOM 211 CB GLN A 17 3.003 8.055 5.768 1.00 0.00 C ATOM 212 CG GLN A 17 2.289 7.839 7.092 1.00 0.00 C ATOM 213 CD GLN A 17 3.097 8.328 8.278 1.00 0.00 C ATOM 214 OE1 GLN A 17 3.563 9.468 8.299 1.00 0.00 O ATOM 215 NE2 GLN A 17 3.269 7.466 9.273 1.00 0.00 N ATOM 0 H GLN A 17 4.283 7.751 3.676 1.00 0.00 H new ATOM 0 HA GLN A 17 2.466 6.089 5.087 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.077 7.946 5.922 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.831 9.078 5.435 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.330 8.357 7.072 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.075 6.777 7.216 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.865 6.531 9.214 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.805 7.738 10.097 1.00 0.00 H new ATOM 224 N ASN A 18 1.209 8.392 3.126 1.00 0.00 N ATOM 225 CA ASN A 18 -0.025 8.879 2.520 1.00 0.00 C ATOM 226 C ASN A 18 -0.395 8.046 1.296 1.00 0.00 C ATOM 227 O ASN A 18 -1.112 8.510 0.410 1.00 0.00 O ATOM 228 CB ASN A 18 0.121 10.349 2.125 1.00 0.00 C ATOM 229 CG ASN A 18 0.730 10.520 0.747 1.00 0.00 C ATOM 230 OD1 ASN A 18 1.376 9.611 0.225 1.00 0.00 O ATOM 231 ND2 ASN A 18 0.527 11.689 0.151 1.00 0.00 N ATOM 0 H ASN A 18 2.060 8.780 2.719 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.823 8.786 3.256 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.858 10.828 2.148 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.743 10.860 2.860 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.913 11.862 -0.777 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.015 12.414 0.621 1.00 0.00 H new ATOM 238 N PHE A 19 0.099 6.813 1.254 1.00 0.00 N ATOM 239 CA PHE A 19 -0.179 5.915 0.139 1.00 0.00 C ATOM 240 C PHE A 19 -1.413 5.064 0.421 1.00 0.00 C ATOM 241 O PHE A 19 -2.394 5.106 -0.322 1.00 0.00 O ATOM 242 CB PHE A 19 1.028 5.013 -0.129 1.00 0.00 C ATOM 243 CG PHE A 19 0.827 4.071 -1.281 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.191 4.494 -2.437 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.273 2.761 -1.208 1.00 0.00 C ATOM 246 CE1 PHE A 19 0.005 3.630 -3.499 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.090 1.892 -2.267 1.00 0.00 C ATOM 248 CZ PHE A 19 0.454 2.327 -3.414 1.00 0.00 C ATOM 0 H PHE A 19 0.694 6.413 1.979 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.373 6.522 -0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.900 5.636 -0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.246 4.435 0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.164 5.512 -2.509 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.769 2.415 -0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.491 3.973 -4.395 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.444 0.874 -2.198 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.308 1.649 -4.242 1.00 0.00 H new ATOM 258 N CYS A 20 -1.356 4.290 1.500 1.00 0.00 N ATOM 259 CA CYS A 20 -2.467 3.427 1.882 1.00 0.00 C ATOM 260 C CYS A 20 -3.608 4.242 2.484 1.00 0.00 C ATOM 261 O CYS A 20 -3.399 5.038 3.400 1.00 0.00 O ATOM 262 CB CYS A 20 -1.998 2.369 2.883 1.00 0.00 C ATOM 263 SG CYS A 20 -0.325 1.727 2.557 1.00 0.00 S ATOM 0 H CYS A 20 -0.552 4.243 2.125 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.834 2.931 0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.023 2.796 3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.703 1.538 2.874 1.00 0.00 H new ATOM 268 N ILE A 21 -4.813 4.037 1.963 1.00 0.00 N ATOM 269 CA ILE A 21 -5.987 4.752 2.450 1.00 0.00 C ATOM 270 C ILE A 21 -6.716 3.946 3.519 1.00 0.00 C ATOM 271 O ILE A 21 -6.736 4.325 4.691 1.00 0.00 O ATOM 272 CB ILE A 21 -6.967 5.070 1.305 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.277 5.920 0.236 1.00 0.00 C ATOM 274 CG2 ILE A 21 -8.197 5.785 1.845 1.00 0.00 C ATOM 275 CD1 ILE A 21 -7.080 6.056 -1.039 1.00 0.00 C ATOM 0 H ILE A 21 -5.002 3.382 1.204 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.631 5.687 2.883 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.286 4.133 0.848 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.084 6.913 0.642 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.309 5.478 0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.880 6.003 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.697 5.148 2.574 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.895 6.717 2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.530 6.671 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.251 5.069 -1.468 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.038 6.526 -0.817 1.00 0.00 H new ATOM 287 N HIS A 22 -7.314 2.832 3.109 1.00 0.00 N ATOM 288 CA HIS A 22 -8.043 1.971 4.033 1.00 0.00 C ATOM 289 C HIS A 22 -7.400 0.590 4.110 1.00 0.00 C ATOM 290 O HIS A 22 -7.884 -0.366 3.506 1.00 0.00 O ATOM 291 CB HIS A 22 -9.504 1.843 3.598 1.00 0.00 C ATOM 292 CG HIS A 22 -10.248 3.142 3.608 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.811 3.848 2.599 1.00 0.00 N flip ATOM 294 CD2 HIS A 22 -10.482 3.867 4.758 1.00 0.00 C flip ATOM 295 CE1 HIS A 22 -11.369 4.974 3.152 1.00 0.00 C flip ATOM 296 NE2 HIS A 22 -11.158 4.961 4.456 1.00 0.00 N flip ATOM 0 H HIS A 22 -7.308 2.504 2.143 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.005 2.426 5.023 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.540 1.421 2.594 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.011 1.139 4.258 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.162 3.584 5.750 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.895 5.745 2.609 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.465 5.674 5.117 1.00 0.00 H new ATOM 305 N GLY A 23 -6.305 0.493 4.859 1.00 0.00 N ATOM 306 CA GLY A 23 -5.613 -0.775 5.000 1.00 0.00 C ATOM 307 C GLY A 23 -4.258 -0.625 5.662 1.00 0.00 C ATOM 308 O GLY A 23 -3.770 0.490 5.844 1.00 0.00 O ATOM 0 H GLY A 23 -5.885 1.270 5.370 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.227 -1.457 5.587 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.485 -1.227 4.016 1.00 0.00 H new ATOM 312 N GLU A 24 -3.650 -1.750 6.024 1.00 0.00 N ATOM 313 CA GLU A 24 -2.343 -1.737 6.672 1.00 0.00 C ATOM 314 C GLU A 24 -1.223 -1.746 5.636 1.00 0.00 C ATOM 315 O GLU A 24 -1.324 -2.405 4.601 1.00 0.00 O ATOM 316 CB GLU A 24 -2.200 -2.941 7.605 1.00 0.00 C ATOM 317 CG GLU A 24 -1.154 -2.749 8.690 1.00 0.00 C ATOM 318 CD GLU A 24 -1.653 -1.889 9.835 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.621 -0.648 9.701 1.00 0.00 O ATOM 320 OE2 GLU A 24 -2.075 -2.456 10.864 1.00 0.00 O ATOM 0 H GLU A 24 -4.041 -2.681 5.880 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.265 -0.821 7.258 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.163 -3.144 8.073 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.941 -3.819 7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.853 -3.723 9.076 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.266 -2.290 8.256 1.00 0.00 H new ATOM 327 N CYS A 25 -0.154 -1.010 5.923 1.00 0.00 N ATOM 328 CA CYS A 25 0.986 -0.931 5.018 1.00 0.00 C ATOM 329 C CYS A 25 2.089 -1.894 5.447 1.00 0.00 C ATOM 330 O CYS A 25 2.472 -1.935 6.617 1.00 0.00 O ATOM 331 CB CYS A 25 1.530 0.498 4.973 1.00 0.00 C ATOM 332 SG CYS A 25 2.296 0.953 3.384 1.00 0.00 S ATOM 0 H CYS A 25 -0.054 -0.460 6.776 1.00 0.00 H new ATOM 0 HA CYS A 25 0.647 -1.215 4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.716 1.192 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.266 0.620 5.767 1.00 0.00 H new ATOM 337 N LYS A 26 2.597 -2.666 4.493 1.00 0.00 N ATOM 338 CA LYS A 26 3.657 -3.628 4.770 1.00 0.00 C ATOM 339 C LYS A 26 4.657 -3.681 3.620 1.00 0.00 C ATOM 340 O LYS A 26 4.358 -4.207 2.548 1.00 0.00 O ATOM 341 CB LYS A 26 3.063 -5.019 5.008 1.00 0.00 C ATOM 342 CG LYS A 26 4.078 -6.039 5.491 1.00 0.00 C ATOM 343 CD LYS A 26 4.499 -5.770 6.926 1.00 0.00 C ATOM 344 CE LYS A 26 5.808 -6.468 7.264 1.00 0.00 C ATOM 345 NZ LYS A 26 6.464 -5.869 8.459 1.00 0.00 N ATOM 0 H LYS A 26 2.291 -2.644 3.520 1.00 0.00 H new ATOM 0 HA LYS A 26 4.181 -3.305 5.670 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.261 -4.942 5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.614 -5.376 4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.653 -7.040 5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.954 -6.016 4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.608 -4.696 7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.718 -6.111 7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.619 -7.526 7.446 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.483 -6.407 6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.352 -6.372 8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.668 -4.866 8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.831 -5.950 9.280 1.00 0.00 H new ATOM 359 N TYR A 27 5.846 -3.135 3.851 1.00 0.00 N ATOM 360 CA TYR A 27 6.890 -3.119 2.833 1.00 0.00 C ATOM 361 C TYR A 27 7.455 -4.519 2.611 1.00 0.00 C ATOM 362 O TYR A 27 7.643 -5.282 3.559 1.00 0.00 O ATOM 363 CB TYR A 27 8.013 -2.162 3.239 1.00 0.00 C ATOM 364 CG TYR A 27 9.203 -2.195 2.308 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.158 -1.570 1.068 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.374 -2.852 2.668 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.243 -1.598 0.214 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.464 -2.884 1.820 1.00 0.00 C ATOM 369 CZ TYR A 27 11.394 -2.256 0.594 1.00 0.00 C ATOM 370 OH TYR A 27 12.477 -2.285 -0.254 1.00 0.00 O ATOM 0 H TYR A 27 6.111 -2.698 4.734 1.00 0.00 H new ATOM 0 HA TYR A 27 6.447 -2.773 1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.618 -1.147 3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.344 -2.411 4.247 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.259 -1.053 0.767 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.433 -3.346 3.627 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.190 -1.107 -0.747 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.367 -3.398 2.116 1.00 0.00 H new ATOM 0 HH TYR A 27 13.207 -2.788 0.164 1.00 0.00 H new ATOM 380 N ILE A 28 7.725 -4.847 1.352 1.00 0.00 N ATOM 381 CA ILE A 28 8.270 -6.154 1.004 1.00 0.00 C ATOM 382 C ILE A 28 9.754 -6.058 0.667 1.00 0.00 C ATOM 383 O ILE A 28 10.166 -5.216 -0.130 1.00 0.00 O ATOM 384 CB ILE A 28 7.523 -6.775 -0.191 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.029 -6.453 -0.110 1.00 0.00 C ATOM 386 CG2 ILE A 28 7.744 -8.280 -0.229 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.341 -7.072 1.087 1.00 0.00 C ATOM 0 H ILE A 28 7.575 -4.226 0.556 1.00 0.00 H new ATOM 0 HA ILE A 28 8.138 -6.794 1.877 1.00 0.00 H new ATOM 0 HB ILE A 28 7.919 -6.345 -1.111 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.900 -5.371 -0.074 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.541 -6.802 -1.020 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.210 -8.705 -1.079 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.809 -8.489 -0.329 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.371 -8.726 0.693 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.285 -6.802 1.080 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.438 -8.157 1.042 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.803 -6.704 2.003 1.00 0.00 H new ATOM 399 N GLU A 29 10.551 -6.929 1.279 1.00 0.00 N ATOM 400 CA GLU A 29 11.990 -6.942 1.043 1.00 0.00 C ATOM 401 C GLU A 29 12.336 -7.825 -0.153 1.00 0.00 C ATOM 402 O GLU A 29 12.913 -7.359 -1.136 1.00 0.00 O ATOM 403 CB GLU A 29 12.729 -7.438 2.288 1.00 0.00 C ATOM 404 CG GLU A 29 13.059 -6.335 3.279 1.00 0.00 C ATOM 405 CD GLU A 29 13.843 -6.841 4.475 1.00 0.00 C ATOM 406 OE1 GLU A 29 13.322 -7.716 5.198 1.00 0.00 O ATOM 407 OE2 GLU A 29 14.976 -6.362 4.687 1.00 0.00 O ATOM 0 H GLU A 29 10.225 -7.633 1.941 1.00 0.00 H new ATOM 0 HA GLU A 29 12.306 -5.922 0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.119 -8.192 2.786 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.653 -7.927 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.634 -5.558 2.775 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.134 -5.873 3.624 1.00 0.00 H new ATOM 414 N HIS A 30 11.981 -9.102 -0.061 1.00 0.00 N ATOM 415 CA HIS A 30 12.254 -10.051 -1.135 1.00 0.00 C ATOM 416 C HIS A 30 11.931 -9.440 -2.495 1.00 0.00 C ATOM 417 O HIS A 30 12.455 -9.873 -3.522 1.00 0.00 O ATOM 418 CB HIS A 30 11.442 -11.331 -0.932 1.00 0.00 C ATOM 419 CG HIS A 30 10.066 -11.267 -1.521 1.00 0.00 C ATOM 420 ND1 HIS A 30 8.988 -10.722 -0.856 1.00 0.00 N ATOM 421 CD2 HIS A 30 9.596 -11.683 -2.720 1.00 0.00 C ATOM 422 CE1 HIS A 30 7.914 -10.806 -1.621 1.00 0.00 C ATOM 423 NE2 HIS A 30 8.256 -11.385 -2.758 1.00 0.00 N ATOM 0 H HIS A 30 11.504 -9.504 0.746 1.00 0.00 H new ATOM 0 HA HIS A 30 13.316 -10.295 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.980 -12.168 -1.377 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.362 -11.535 0.136 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.168 -12.161 -3.502 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.925 -10.460 -1.361 1.00 0.00 H new ATOM 0 HE2 HIS A 30 7.627 -11.579 -3.537 1.00 0.00 H new ATOM 432 N LEU A 31 11.065 -8.433 -2.495 1.00 0.00 N ATOM 433 CA LEU A 31 10.671 -7.762 -3.729 1.00 0.00 C ATOM 434 C LEU A 31 11.035 -6.281 -3.684 1.00 0.00 C ATOM 435 O LEU A 31 11.046 -5.604 -4.711 1.00 0.00 O ATOM 436 CB LEU A 31 9.168 -7.923 -3.962 1.00 0.00 C ATOM 437 CG LEU A 31 8.741 -9.149 -4.770 1.00 0.00 C ATOM 438 CD1 LEU A 31 7.235 -9.341 -4.693 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.191 -9.017 -6.218 1.00 0.00 C ATOM 0 H LEU A 31 10.622 -8.063 -1.654 1.00 0.00 H new ATOM 0 HA LEU A 31 11.212 -8.225 -4.554 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.672 -7.962 -2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.802 -7.032 -4.472 1.00 0.00 H new ATOM 0 HG LEU A 31 9.221 -10.028 -4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.950 -10.218 -5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.939 -9.482 -3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.735 -8.460 -5.096 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.879 -9.898 -6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.740 -8.128 -6.659 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.277 -8.930 -6.255 1.00 0.00 H new ATOM 451 N GLU A 32 11.333 -5.786 -2.487 1.00 0.00 N ATOM 452 CA GLU A 32 11.698 -4.386 -2.309 1.00 0.00 C ATOM 453 C GLU A 32 10.637 -3.467 -2.907 1.00 0.00 C ATOM 454 O GLU A 32 10.957 -2.471 -3.556 1.00 0.00 O ATOM 455 CB GLU A 32 13.056 -4.104 -2.957 1.00 0.00 C ATOM 456 CG GLU A 32 14.177 -4.981 -2.426 1.00 0.00 C ATOM 457 CD GLU A 32 15.552 -4.411 -2.718 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.820 -4.083 -3.893 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.358 -4.292 -1.772 1.00 0.00 O ATOM 0 H GLU A 32 11.329 -6.334 -1.627 1.00 0.00 H new ATOM 0 HA GLU A 32 11.765 -4.188 -1.239 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.972 -4.248 -4.034 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.316 -3.058 -2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.059 -5.102 -1.349 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.098 -5.974 -2.869 1.00 0.00 H new ATOM 466 N ALA A 33 9.372 -3.808 -2.682 1.00 0.00 N ATOM 467 CA ALA A 33 8.264 -3.014 -3.196 1.00 0.00 C ATOM 468 C ALA A 33 7.272 -2.673 -2.088 1.00 0.00 C ATOM 469 O ALA A 33 7.162 -3.394 -1.097 1.00 0.00 O ATOM 470 CB ALA A 33 7.562 -3.755 -4.325 1.00 0.00 C ATOM 0 H ALA A 33 9.090 -4.629 -2.147 1.00 0.00 H new ATOM 0 HA ALA A 33 8.669 -2.080 -3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.736 -3.150 -4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.270 -3.942 -5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.177 -4.704 -3.953 1.00 0.00 H new ATOM 476 N VAL A 34 6.553 -1.569 -2.263 1.00 0.00 N ATOM 477 CA VAL A 34 5.571 -1.133 -1.278 1.00 0.00 C ATOM 478 C VAL A 34 4.194 -1.713 -1.581 1.00 0.00 C ATOM 479 O VAL A 34 3.804 -1.844 -2.742 1.00 0.00 O ATOM 480 CB VAL A 34 5.469 0.404 -1.230 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.518 0.841 -0.126 1.00 0.00 C ATOM 482 CG2 VAL A 34 6.845 1.023 -1.036 1.00 0.00 C ATOM 0 H VAL A 34 6.632 -0.960 -3.078 1.00 0.00 H new ATOM 0 HA VAL A 34 5.911 -1.498 -0.309 1.00 0.00 H new ATOM 0 HB VAL A 34 5.069 0.755 -2.181 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.458 1.929 -0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.528 0.427 -0.314 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.886 0.481 0.835 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.754 2.109 -1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.275 0.667 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.493 0.737 -1.865 1.00 0.00 H new ATOM 492 N THR A 35 3.459 -2.060 -0.528 1.00 0.00 N ATOM 493 CA THR A 35 2.126 -2.627 -0.681 1.00 0.00 C ATOM 494 C THR A 35 1.255 -2.318 0.531 1.00 0.00 C ATOM 495 O THR A 35 1.760 -2.110 1.635 1.00 0.00 O ATOM 496 CB THR A 35 2.184 -4.154 -0.880 1.00 0.00 C ATOM 497 OG1 THR A 35 0.868 -4.668 -1.113 1.00 0.00 O ATOM 498 CG2 THR A 35 2.792 -4.835 0.336 1.00 0.00 C ATOM 0 H THR A 35 3.765 -1.958 0.439 1.00 0.00 H new ATOM 0 HA THR A 35 1.688 -2.168 -1.567 1.00 0.00 H new ATOM 0 HB THR A 35 2.813 -4.362 -1.746 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.914 -5.639 -1.240 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.823 -5.912 0.172 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.804 -4.463 0.493 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.185 -4.619 1.215 1.00 0.00 H new ATOM 506 N CYS A 36 -0.057 -2.288 0.320 1.00 0.00 N ATOM 507 CA CYS A 36 -0.999 -2.004 1.395 1.00 0.00 C ATOM 508 C CYS A 36 -2.078 -3.081 1.471 1.00 0.00 C ATOM 509 O CYS A 36 -2.882 -3.236 0.553 1.00 0.00 O ATOM 510 CB CYS A 36 -1.646 -0.633 1.186 1.00 0.00 C ATOM 511 SG CYS A 36 -0.460 0.699 0.812 1.00 0.00 S ATOM 0 H CYS A 36 -0.492 -2.457 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.448 -1.999 2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.366 -0.703 0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.205 -0.366 2.083 1.00 0.00 H new ATOM 516 N LYS A 37 -2.089 -3.822 2.574 1.00 0.00 N ATOM 517 CA LYS A 37 -3.068 -4.883 2.774 1.00 0.00 C ATOM 518 C LYS A 37 -4.477 -4.309 2.886 1.00 0.00 C ATOM 519 O LYS A 37 -4.831 -3.699 3.896 1.00 0.00 O ATOM 520 CB LYS A 37 -2.731 -5.686 4.032 1.00 0.00 C ATOM 521 CG LYS A 37 -1.640 -6.721 3.819 1.00 0.00 C ATOM 522 CD LYS A 37 -2.217 -8.060 3.390 1.00 0.00 C ATOM 523 CE LYS A 37 -2.663 -8.884 4.588 1.00 0.00 C ATOM 524 NZ LYS A 37 -3.485 -10.057 4.179 1.00 0.00 N ATOM 0 H LYS A 37 -1.430 -3.707 3.344 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.032 -5.544 1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.420 -4.999 4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.632 -6.188 4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.942 -6.365 3.061 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.072 -6.847 4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.064 -7.896 2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.469 -8.615 2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.787 -9.228 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.239 -8.255 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.769 -10.593 5.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.334 -9.728 3.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.927 -10.670 3.551 1.00 0.00 H new ATOM 538 N CYS A 38 -5.278 -4.511 1.845 1.00 0.00 N ATOM 539 CA CYS A 38 -6.648 -4.014 1.827 1.00 0.00 C ATOM 540 C CYS A 38 -7.601 -5.026 2.457 1.00 0.00 C ATOM 541 O CYS A 38 -7.656 -6.183 2.042 1.00 0.00 O ATOM 542 CB CYS A 38 -7.084 -3.711 0.392 1.00 0.00 C ATOM 543 SG CYS A 38 -5.789 -2.941 -0.631 1.00 0.00 S ATOM 0 H CYS A 38 -5.001 -5.016 1.003 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.683 -3.095 2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.404 -4.639 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.951 -3.051 0.419 1.00 0.00 H new ATOM 548 N GLN A 39 -8.350 -4.580 3.461 1.00 0.00 N ATOM 549 CA GLN A 39 -9.300 -5.447 4.148 1.00 0.00 C ATOM 550 C GLN A 39 -10.155 -6.218 3.148 1.00 0.00 C ATOM 551 O GLN A 39 -10.403 -5.748 2.038 1.00 0.00 O ATOM 552 CB GLN A 39 -10.196 -4.623 5.074 1.00 0.00 C ATOM 553 CG GLN A 39 -9.444 -3.958 6.215 1.00 0.00 C ATOM 554 CD GLN A 39 -8.840 -4.961 7.179 1.00 0.00 C ATOM 555 OE1 GLN A 39 -9.483 -5.941 7.557 1.00 0.00 O ATOM 556 NE2 GLN A 39 -7.598 -4.721 7.583 1.00 0.00 N ATOM 0 H GLN A 39 -8.317 -3.624 3.816 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.735 -6.164 4.744 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.702 -3.856 4.488 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.969 -5.270 5.488 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.652 -3.330 5.806 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -10.123 -3.301 6.758 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.102 -3.897 7.244 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.140 -5.361 8.232 1.00 0.00 H new ATOM 565 N GLN A 40 -10.602 -7.404 3.549 1.00 0.00 N ATOM 566 CA GLN A 40 -11.428 -8.240 2.687 1.00 0.00 C ATOM 567 C GLN A 40 -12.400 -7.391 1.873 1.00 0.00 C ATOM 568 O GLN A 40 -12.631 -7.655 0.694 1.00 0.00 O ATOM 569 CB GLN A 40 -12.202 -9.262 3.521 1.00 0.00 C ATOM 570 CG GLN A 40 -11.309 -10.179 4.341 1.00 0.00 C ATOM 571 CD GLN A 40 -10.628 -11.239 3.498 1.00 0.00 C ATOM 572 OE1 GLN A 40 -11.228 -11.797 2.578 1.00 0.00 O ATOM 573 NE2 GLN A 40 -9.368 -11.522 3.806 1.00 0.00 N ATOM 0 H GLN A 40 -10.406 -7.807 4.465 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.769 -8.768 1.997 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.879 -8.733 4.192 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.819 -9.868 2.857 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.551 -9.582 4.849 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -11.905 -10.663 5.115 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.910 -11.035 4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -8.858 -12.226 3.272 1.00 0.00 H new ATOM 582 N GLU A 41 -12.965 -6.371 2.512 1.00 0.00 N ATOM 583 CA GLU A 41 -13.912 -5.484 1.847 1.00 0.00 C ATOM 584 C GLU A 41 -13.197 -4.570 0.856 1.00 0.00 C ATOM 585 O GLU A 41 -13.689 -4.326 -0.246 1.00 0.00 O ATOM 586 CB GLU A 41 -14.670 -4.645 2.878 1.00 0.00 C ATOM 587 CG GLU A 41 -15.394 -5.475 3.924 1.00 0.00 C ATOM 588 CD GLU A 41 -16.636 -6.150 3.377 1.00 0.00 C ATOM 589 OE1 GLU A 41 -16.591 -6.633 2.226 1.00 0.00 O ATOM 590 OE2 GLU A 41 -17.653 -6.196 4.100 1.00 0.00 O ATOM 0 H GLU A 41 -12.783 -6.139 3.488 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.624 -6.100 1.298 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.968 -3.978 3.378 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.394 -4.016 2.360 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.715 -6.233 4.314 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.672 -4.835 4.761 1.00 0.00 H new ATOM 597 N TYR A 42 -12.036 -4.066 1.258 1.00 0.00 N ATOM 598 CA TYR A 42 -11.254 -3.175 0.408 1.00 0.00 C ATOM 599 C TYR A 42 -10.352 -3.971 -0.531 1.00 0.00 C ATOM 600 O TYR A 42 -10.025 -5.127 -0.264 1.00 0.00 O ATOM 601 CB TYR A 42 -10.411 -2.229 1.264 1.00 0.00 C ATOM 602 CG TYR A 42 -11.215 -1.136 1.931 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.801 -1.338 3.175 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.391 0.098 1.317 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.538 -0.343 3.788 1.00 0.00 C ATOM 606 CE2 TYR A 42 -12.125 1.099 1.923 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.696 0.874 3.158 1.00 0.00 C ATOM 608 OH TYR A 42 -13.429 1.868 3.765 1.00 0.00 O ATOM 0 H TYR A 42 -11.615 -4.259 2.167 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.947 -2.588 -0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.896 -2.808 2.030 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.643 -1.773 0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.678 -2.289 3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.946 0.278 0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.988 -0.517 4.754 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.251 2.053 1.432 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.443 2.662 3.190 1.00 0.00 H new ATOM 618 N PHE A 43 -9.952 -3.342 -1.631 1.00 0.00 N ATOM 619 CA PHE A 43 -9.088 -3.989 -2.611 1.00 0.00 C ATOM 620 C PHE A 43 -8.657 -3.003 -3.692 1.00 0.00 C ATOM 621 O PHE A 43 -9.419 -2.117 -4.079 1.00 0.00 O ATOM 622 CB PHE A 43 -9.806 -5.181 -3.248 1.00 0.00 C ATOM 623 CG PHE A 43 -10.986 -4.788 -4.090 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.216 -4.532 -3.506 1.00 0.00 C ATOM 625 CD2 PHE A 43 -10.866 -4.676 -5.466 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.304 -4.171 -4.279 1.00 0.00 C ATOM 627 CE2 PHE A 43 -11.950 -4.316 -6.244 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.170 -4.062 -5.650 1.00 0.00 C ATOM 0 H PHE A 43 -10.213 -2.384 -1.866 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.197 -4.345 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.098 -5.735 -3.864 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.140 -5.857 -2.461 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.326 -4.615 -2.435 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -9.914 -4.872 -5.936 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.258 -3.974 -3.812 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -11.843 -4.233 -7.315 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.018 -3.779 -6.256 1.00 0.00 H new ATOM 638 N GLY A 44 -7.429 -3.163 -4.176 1.00 0.00 N ATOM 639 CA GLY A 44 -6.917 -2.280 -5.208 1.00 0.00 C ATOM 640 C GLY A 44 -5.492 -1.840 -4.939 1.00 0.00 C ATOM 641 O GLY A 44 -4.686 -2.610 -4.420 1.00 0.00 O ATOM 0 H GLY A 44 -6.780 -3.888 -3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.962 -2.788 -6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.558 -1.401 -5.281 1.00 0.00 H new ATOM 645 N GLU A 45 -5.181 -0.597 -5.295 1.00 0.00 N ATOM 646 CA GLU A 45 -3.842 -0.057 -5.091 1.00 0.00 C ATOM 647 C GLU A 45 -3.698 0.526 -3.688 1.00 0.00 C ATOM 648 O GLU A 45 -2.927 0.022 -2.871 1.00 0.00 O ATOM 649 CB GLU A 45 -3.537 1.018 -6.135 1.00 0.00 C ATOM 650 CG GLU A 45 -2.898 0.473 -7.402 1.00 0.00 C ATOM 651 CD GLU A 45 -3.922 -0.010 -8.411 1.00 0.00 C ATOM 652 OE1 GLU A 45 -4.448 -1.128 -8.232 1.00 0.00 O ATOM 653 OE2 GLU A 45 -4.197 0.730 -9.378 1.00 0.00 O ATOM 0 H GLU A 45 -5.838 0.054 -5.726 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.128 -0.874 -5.202 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.462 1.531 -6.397 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.873 1.762 -5.695 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.283 1.249 -7.857 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.232 -0.350 -7.143 1.00 0.00 H new ATOM 660 N ARG A 46 -4.446 1.590 -3.416 1.00 0.00 N ATOM 661 CA ARG A 46 -4.401 2.243 -2.114 1.00 0.00 C ATOM 662 C ARG A 46 -5.601 1.840 -1.262 1.00 0.00 C ATOM 663 O ARG A 46 -6.077 2.616 -0.433 1.00 0.00 O ATOM 664 CB ARG A 46 -4.370 3.763 -2.282 1.00 0.00 C ATOM 665 CG ARG A 46 -3.258 4.251 -3.197 1.00 0.00 C ATOM 666 CD ARG A 46 -3.609 5.586 -3.837 1.00 0.00 C ATOM 667 NE ARG A 46 -3.455 6.698 -2.903 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.888 7.929 -3.148 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.500 8.205 -4.292 1.00 0.00 N ATOM 670 NH2 ARG A 46 -3.711 8.888 -2.249 1.00 0.00 N ATOM 0 H ARG A 46 -5.091 2.018 -4.080 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.492 1.922 -1.606 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.329 4.096 -2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.253 4.226 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.334 4.351 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.074 3.510 -3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.971 5.751 -4.705 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.637 5.556 -4.198 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.989 6.519 -2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.639 7.471 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.832 9.152 -4.478 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.242 8.680 -1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.044 9.833 -2.439 1.00 0.00 H new ATOM 684 N CYS A 47 -6.087 0.621 -1.472 1.00 0.00 N ATOM 685 CA CYS A 47 -7.232 0.114 -0.725 1.00 0.00 C ATOM 686 C CYS A 47 -8.289 1.200 -0.546 1.00 0.00 C ATOM 687 O CYS A 47 -8.975 1.251 0.473 1.00 0.00 O ATOM 688 CB CYS A 47 -6.785 -0.409 0.642 1.00 0.00 C ATOM 689 SG CYS A 47 -5.225 -1.349 0.605 1.00 0.00 S ATOM 0 H CYS A 47 -5.705 -0.034 -2.154 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.671 -0.705 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.672 0.435 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.570 -1.045 1.050 1.00 0.00 H new ATOM 694 N GLY A 48 -8.413 2.068 -1.546 1.00 0.00 N ATOM 695 CA GLY A 48 -9.387 3.141 -1.480 1.00 0.00 C ATOM 696 C GLY A 48 -10.793 2.668 -1.793 1.00 0.00 C ATOM 697 O GLY A 48 -11.754 3.094 -1.154 1.00 0.00 O ATOM 0 H GLY A 48 -7.856 2.047 -2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.369 3.583 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.106 3.926 -2.182 1.00 0.00 H new ATOM 701 N GLU A 49 -10.913 1.786 -2.781 1.00 0.00 N ATOM 702 CA GLU A 49 -12.212 1.257 -3.179 1.00 0.00 C ATOM 703 C GLU A 49 -12.462 -0.107 -2.542 1.00 0.00 C ATOM 704 O GLU A 49 -11.532 -0.883 -2.324 1.00 0.00 O ATOM 705 CB GLU A 49 -12.297 1.145 -4.702 1.00 0.00 C ATOM 706 CG GLU A 49 -12.708 2.438 -5.386 1.00 0.00 C ATOM 707 CD GLU A 49 -14.208 2.658 -5.363 1.00 0.00 C ATOM 708 OE1 GLU A 49 -14.932 1.878 -6.016 1.00 0.00 O ATOM 709 OE2 GLU A 49 -14.658 3.610 -4.691 1.00 0.00 O ATOM 0 H GLU A 49 -10.127 1.423 -3.320 1.00 0.00 H new ATOM 0 HA GLU A 49 -12.980 1.948 -2.830 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -11.328 0.831 -5.089 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.012 0.364 -4.961 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.214 3.277 -4.896 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -12.362 2.424 -6.420 1.00 0.00 H new ATOM 716 N LYS A 50 -13.726 -0.392 -2.246 1.00 0.00 N ATOM 717 CA LYS A 50 -14.101 -1.662 -1.635 1.00 0.00 C ATOM 718 C LYS A 50 -15.285 -2.287 -2.365 1.00 0.00 C ATOM 719 O LYS A 50 -16.296 -1.628 -2.609 1.00 0.00 O ATOM 720 CB LYS A 50 -14.448 -1.458 -0.159 1.00 0.00 C ATOM 721 CG LYS A 50 -15.419 -0.316 0.086 1.00 0.00 C ATOM 722 CD LYS A 50 -16.115 -0.454 1.429 1.00 0.00 C ATOM 723 CE LYS A 50 -17.246 -1.469 1.369 1.00 0.00 C ATOM 724 NZ LYS A 50 -18.471 -0.898 0.744 1.00 0.00 N ATOM 0 H LYS A 50 -14.508 0.240 -2.419 1.00 0.00 H new ATOM 0 HA LYS A 50 -13.251 -2.339 -1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -14.877 -2.379 0.235 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.531 -1.269 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.883 0.633 0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.163 -0.293 -0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.391 -0.758 2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.510 0.514 1.737 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.922 -2.341 0.801 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.479 -1.813 2.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -19.219 -1.621 0.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -18.796 -0.081 1.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.256 -0.593 -0.227 1.00 0.00 H new TER 738 LYS A 50