USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 477 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 43 ASN : amide:sc= -5.9 K(o=-7.7,f=-9.4!) USER MOD Set 1.2: A 53 TYR OH : rot 174:sc= -1.77 USER MOD Single : A 10 SER OG : rot 6:sc= 0.764 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0138 K(o=-0.014,f=-1.5) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 97:sc= 0.0187 USER MOD Single : A 41 GLN : amide:sc= -0.0141 X(o=-0.014,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.328 K(o=-0.33,f=-2.6!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.0904 K(o=-0.09,f=-1.8!) USER MOD Single : A 57 SER OG : rot 180:sc= 0.066 USER MOD Single : A 58 GLN : amide:sc= -0.0608 X(o=-0.061,f=-0.061) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -41:sc= -0.446 USER MOD Single : A 63 TYR OH : rot 120:sc= -0.125 USER MOD Single : A 65 GLN : amide:sc= -0.117 K(o=-0.12,f=-2.1!) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 12.228 -5.867 0.525 1.00 0.00 N ATOM 105 CA SER A 10 12.123 -6.718 -0.648 1.00 0.00 C ATOM 106 C SER A 10 10.653 -6.904 -1.029 1.00 0.00 C ATOM 107 O SER A 10 9.760 -6.596 -0.241 1.00 0.00 O ATOM 108 CB SER A 10 12.784 -8.076 -0.404 1.00 0.00 C ATOM 109 OG SER A 10 13.602 -8.070 0.763 1.00 0.00 O ATOM 0 HA SER A 10 12.647 -6.232 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.014 -8.841 -0.303 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.389 -8.345 -1.270 1.00 0.00 H new ATOM 0 HG SER A 10 13.504 -7.212 1.227 1.00 0.00 H new ATOM 115 N PRO A 11 10.442 -7.420 -2.269 1.00 0.00 N ATOM 116 CA PRO A 11 9.096 -7.651 -2.765 1.00 0.00 C ATOM 117 C PRO A 11 8.474 -8.884 -2.108 1.00 0.00 C ATOM 118 O PRO A 11 9.166 -9.653 -1.442 1.00 0.00 O ATOM 119 CB PRO A 11 9.250 -7.793 -4.270 1.00 0.00 C ATOM 120 CG PRO A 11 10.719 -8.101 -4.512 1.00 0.00 C ATOM 121 CD PRO A 11 11.476 -7.796 -3.230 1.00 0.00 C ATOM 0 HA PRO A 11 8.413 -6.836 -2.524 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.615 -8.592 -4.654 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.954 -6.877 -4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.849 -9.146 -4.793 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.105 -7.500 -5.335 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.039 -8.664 -2.887 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.193 -6.988 -3.376 1.00 0.00 H new ATOM 129 N PRO A 12 7.140 -9.039 -2.324 1.00 0.00 N ATOM 130 CA PRO A 12 6.417 -10.166 -1.760 1.00 0.00 C ATOM 131 C PRO A 12 6.725 -11.454 -2.526 1.00 0.00 C ATOM 132 O PRO A 12 7.546 -11.454 -3.442 1.00 0.00 O ATOM 133 CB PRO A 12 4.951 -9.769 -1.832 1.00 0.00 C ATOM 134 CG PRO A 12 4.874 -8.643 -2.850 1.00 0.00 C ATOM 135 CD PRO A 12 6.288 -8.149 -3.107 1.00 0.00 C ATOM 0 HA PRO A 12 6.708 -10.380 -0.732 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.332 -10.613 -2.136 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.587 -9.441 -0.858 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.419 -8.996 -3.775 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.249 -7.832 -2.476 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.537 -8.194 -4.167 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.408 -7.111 -2.796 1.00 0.00 H new ATOM 143 N GLU A 13 6.050 -12.521 -2.123 1.00 0.00 N ATOM 144 CA GLU A 13 6.242 -13.813 -2.760 1.00 0.00 C ATOM 145 C GLU A 13 4.924 -14.311 -3.356 1.00 0.00 C ATOM 146 O GLU A 13 4.692 -15.517 -3.438 1.00 0.00 O ATOM 147 CB GLU A 13 6.818 -14.830 -1.774 1.00 0.00 C ATOM 148 CG GLU A 13 8.136 -15.410 -2.291 1.00 0.00 C ATOM 149 CD GLU A 13 8.692 -16.457 -1.325 1.00 0.00 C ATOM 150 OE1 GLU A 13 8.480 -16.274 -0.106 1.00 0.00 O ATOM 151 OE2 GLU A 13 9.316 -17.417 -1.825 1.00 0.00 O ATOM 0 H GLU A 13 5.369 -12.517 -1.363 1.00 0.00 H new ATOM 0 HA GLU A 13 6.962 -13.694 -3.570 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.981 -14.353 -0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.100 -15.635 -1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.979 -15.861 -3.271 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.863 -14.609 -2.422 1.00 0.00 H new ATOM 158 N ASP A 14 4.095 -13.359 -3.757 1.00 0.00 N ATOM 159 CA ASP A 14 2.806 -13.687 -4.342 1.00 0.00 C ATOM 160 C ASP A 14 2.484 -12.682 -5.450 1.00 0.00 C ATOM 161 O ASP A 14 2.335 -11.490 -5.188 1.00 0.00 O ATOM 162 CB ASP A 14 1.691 -13.612 -3.297 1.00 0.00 C ATOM 163 CG ASP A 14 0.301 -13.999 -3.806 1.00 0.00 C ATOM 164 OD1 ASP A 14 0.244 -14.896 -4.674 1.00 0.00 O ATOM 165 OD2 ASP A 14 -0.673 -13.388 -3.315 1.00 0.00 O ATOM 0 H ASP A 14 4.291 -12.360 -3.688 1.00 0.00 H new ATOM 0 HA ASP A 14 2.863 -14.702 -4.736 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.951 -14.264 -2.463 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.648 -12.596 -2.906 1.00 0.00 H new ATOM 170 N GLU A 15 2.385 -13.201 -6.666 1.00 0.00 N ATOM 171 CA GLU A 15 2.084 -12.365 -7.815 1.00 0.00 C ATOM 172 C GLU A 15 0.807 -11.560 -7.565 1.00 0.00 C ATOM 173 O GLU A 15 0.824 -10.331 -7.611 1.00 0.00 O ATOM 174 CB GLU A 15 1.962 -13.204 -9.088 1.00 0.00 C ATOM 175 CG GLU A 15 2.945 -12.724 -10.157 1.00 0.00 C ATOM 176 CD GLU A 15 2.998 -13.703 -11.332 1.00 0.00 C ATOM 177 OE1 GLU A 15 3.790 -14.665 -11.234 1.00 0.00 O ATOM 178 OE2 GLU A 15 2.246 -13.467 -12.302 1.00 0.00 O ATOM 0 H GLU A 15 2.508 -14.191 -6.880 1.00 0.00 H new ATOM 0 HA GLU A 15 2.909 -11.667 -7.958 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.154 -14.252 -8.857 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.944 -13.143 -9.472 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.647 -11.738 -10.514 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.939 -12.619 -9.722 1.00 0.00 H new ATOM 185 N GLU A 16 -0.271 -12.286 -7.305 1.00 0.00 N ATOM 186 CA GLU A 16 -1.554 -11.655 -7.047 1.00 0.00 C ATOM 187 C GLU A 16 -1.372 -10.428 -6.152 1.00 0.00 C ATOM 188 O GLU A 16 -2.112 -9.453 -6.272 1.00 0.00 O ATOM 189 CB GLU A 16 -2.538 -12.648 -6.424 1.00 0.00 C ATOM 190 CG GLU A 16 -3.435 -13.275 -7.493 1.00 0.00 C ATOM 191 CD GLU A 16 -4.656 -12.395 -7.768 1.00 0.00 C ATOM 192 OE1 GLU A 16 -4.445 -11.279 -8.290 1.00 0.00 O ATOM 193 OE2 GLU A 16 -5.773 -12.858 -7.451 1.00 0.00 O ATOM 0 H GLU A 16 -0.282 -13.305 -7.268 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.973 -11.327 -7.998 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.988 -13.430 -5.901 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.152 -12.139 -5.681 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.868 -13.414 -8.413 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.760 -14.263 -7.167 1.00 0.00 H new ATOM 200 N ALA A 17 -0.383 -10.516 -5.275 1.00 0.00 N ATOM 201 CA ALA A 17 -0.095 -9.425 -4.360 1.00 0.00 C ATOM 202 C ALA A 17 0.764 -8.380 -5.074 1.00 0.00 C ATOM 203 O ALA A 17 0.424 -7.197 -5.089 1.00 0.00 O ATOM 204 CB ALA A 17 0.584 -9.977 -3.104 1.00 0.00 C ATOM 0 H ALA A 17 0.229 -11.326 -5.179 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.017 -8.936 -4.045 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.800 -9.158 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.078 -10.693 -2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.514 -10.473 -3.381 1.00 0.00 H new ATOM 210 N LYS A 18 1.860 -8.853 -5.649 1.00 0.00 N ATOM 211 CA LYS A 18 2.769 -7.973 -6.364 1.00 0.00 C ATOM 212 C LYS A 18 1.963 -7.042 -7.272 1.00 0.00 C ATOM 213 O LYS A 18 2.411 -5.942 -7.592 1.00 0.00 O ATOM 214 CB LYS A 18 3.831 -8.788 -7.105 1.00 0.00 C ATOM 215 CG LYS A 18 5.236 -8.265 -6.802 1.00 0.00 C ATOM 216 CD LYS A 18 6.295 -9.324 -7.112 1.00 0.00 C ATOM 217 CE LYS A 18 7.074 -8.966 -8.378 1.00 0.00 C ATOM 218 NZ LYS A 18 6.361 -9.451 -9.581 1.00 0.00 N ATOM 0 H LYS A 18 2.139 -9.834 -5.634 1.00 0.00 H new ATOM 0 HA LYS A 18 3.316 -7.341 -5.665 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.759 -9.836 -6.814 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.646 -8.742 -8.178 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.429 -7.369 -7.392 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.302 -7.976 -5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.982 -9.413 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.817 -10.296 -7.237 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.206 -7.886 -8.437 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.070 -9.407 -8.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.904 -9.199 -10.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.257 -10.485 -9.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.420 -9.010 -9.628 1.00 0.00 H new ATOM 232 N ASN A 19 0.789 -7.517 -7.660 1.00 0.00 N ATOM 233 CA ASN A 19 -0.083 -6.740 -8.525 1.00 0.00 C ATOM 234 C ASN A 19 -1.028 -5.898 -7.665 1.00 0.00 C ATOM 235 O ASN A 19 -1.160 -4.694 -7.879 1.00 0.00 O ATOM 236 CB ASN A 19 -0.935 -7.652 -9.409 1.00 0.00 C ATOM 237 CG ASN A 19 -1.597 -6.859 -10.538 1.00 0.00 C ATOM 238 OD1 ASN A 19 -1.308 -5.696 -10.766 1.00 0.00 O ATOM 239 ND2 ASN A 19 -2.499 -7.551 -11.229 1.00 0.00 N ATOM 0 H ASN A 19 0.421 -8.430 -7.392 1.00 0.00 H new ATOM 0 HA ASN A 19 0.542 -6.108 -9.155 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.312 -8.441 -9.831 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.700 -8.139 -8.804 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.997 -7.110 -12.003 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.693 -8.522 -10.985 1.00 0.00 H new ATOM 246 N LEU A 20 -1.661 -6.565 -6.711 1.00 0.00 N ATOM 247 CA LEU A 20 -2.589 -5.893 -5.818 1.00 0.00 C ATOM 248 C LEU A 20 -1.883 -4.711 -5.150 1.00 0.00 C ATOM 249 O LEU A 20 -2.346 -3.575 -5.241 1.00 0.00 O ATOM 250 CB LEU A 20 -3.194 -6.888 -4.826 1.00 0.00 C ATOM 251 CG LEU A 20 -4.418 -7.664 -5.316 1.00 0.00 C ATOM 252 CD1 LEU A 20 -5.047 -8.472 -4.180 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.430 -6.729 -5.982 1.00 0.00 C ATOM 0 H LEU A 20 -1.549 -7.564 -6.537 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.430 -5.486 -6.379 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.423 -7.605 -4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.470 -6.346 -3.921 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.089 -8.376 -6.073 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.915 -9.014 -4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.317 -9.182 -3.791 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.358 -7.797 -3.382 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.290 -7.306 -6.321 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.758 -5.977 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.964 -6.237 -6.836 1.00 0.00 H new ATOM 265 N ALA A 21 -0.774 -5.019 -4.494 1.00 0.00 N ATOM 266 CA ALA A 21 0.000 -3.997 -3.811 1.00 0.00 C ATOM 267 C ALA A 21 0.160 -2.785 -4.731 1.00 0.00 C ATOM 268 O ALA A 21 -0.321 -1.696 -4.419 1.00 0.00 O ATOM 269 CB ALA A 21 1.346 -4.581 -3.377 1.00 0.00 C ATOM 0 H ALA A 21 -0.393 -5.962 -4.421 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.516 -3.662 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.927 -3.814 -2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.178 -5.420 -2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.893 -4.925 -4.255 1.00 0.00 H new ATOM 275 N GLU A 22 0.836 -3.014 -5.847 1.00 0.00 N ATOM 276 CA GLU A 22 1.065 -1.954 -6.815 1.00 0.00 C ATOM 277 C GLU A 22 -0.246 -1.233 -7.132 1.00 0.00 C ATOM 278 O GLU A 22 -0.409 -0.059 -6.802 1.00 0.00 O ATOM 279 CB GLU A 22 1.710 -2.505 -8.088 1.00 0.00 C ATOM 280 CG GLU A 22 2.917 -1.659 -8.501 1.00 0.00 C ATOM 281 CD GLU A 22 2.705 -1.042 -9.885 1.00 0.00 C ATOM 282 OE1 GLU A 22 2.528 -1.831 -10.838 1.00 0.00 O ATOM 283 OE2 GLU A 22 2.726 0.206 -9.959 1.00 0.00 O ATOM 0 H GLU A 22 1.233 -3.918 -6.103 1.00 0.00 H new ATOM 0 HA GLU A 22 1.757 -1.233 -6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.023 -3.536 -7.925 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.977 -2.518 -8.895 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.080 -0.869 -7.768 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.814 -2.278 -8.508 1.00 0.00 H new ATOM 290 N LYS A 23 -1.148 -1.965 -7.769 1.00 0.00 N ATOM 291 CA LYS A 23 -2.440 -1.410 -8.135 1.00 0.00 C ATOM 292 C LYS A 23 -2.955 -0.532 -6.992 1.00 0.00 C ATOM 293 O LYS A 23 -3.066 0.684 -7.140 1.00 0.00 O ATOM 294 CB LYS A 23 -3.408 -2.524 -8.538 1.00 0.00 C ATOM 295 CG LYS A 23 -3.582 -2.577 -10.057 1.00 0.00 C ATOM 296 CD LYS A 23 -4.956 -3.136 -10.432 1.00 0.00 C ATOM 297 CE LYS A 23 -4.825 -4.497 -11.118 1.00 0.00 C ATOM 298 NZ LYS A 23 -4.925 -4.350 -12.587 1.00 0.00 N ATOM 0 H LYS A 23 -1.010 -2.938 -8.041 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.345 -0.770 -9.012 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.035 -3.483 -8.178 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.375 -2.359 -8.063 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.466 -1.577 -10.475 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.801 -3.198 -10.495 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.570 -3.234 -9.536 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.468 -2.438 -11.095 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.870 -4.952 -10.857 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.606 -5.168 -10.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.834 -5.284 -13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.847 -3.936 -12.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.164 -3.727 -12.926 1.00 0.00 H new ATOM 312 N LEU A 24 -3.256 -1.183 -5.878 1.00 0.00 N ATOM 313 CA LEU A 24 -3.756 -0.476 -4.711 1.00 0.00 C ATOM 314 C LEU A 24 -2.991 0.839 -4.549 1.00 0.00 C ATOM 315 O LEU A 24 -3.577 1.917 -4.635 1.00 0.00 O ATOM 316 CB LEU A 24 -3.700 -1.377 -3.475 1.00 0.00 C ATOM 317 CG LEU A 24 -4.945 -1.373 -2.586 1.00 0.00 C ATOM 318 CD1 LEU A 24 -5.082 -0.045 -1.839 1.00 0.00 C ATOM 319 CD2 LEU A 24 -6.199 -1.706 -3.397 1.00 0.00 C ATOM 0 H LEU A 24 -3.163 -2.192 -5.759 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.807 -0.219 -4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.515 -2.400 -3.803 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.844 -1.077 -2.870 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.830 -2.154 -1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.975 -0.069 -1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.205 0.112 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.164 0.770 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.070 -1.696 -2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.330 -0.964 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.092 -2.695 -3.843 1.00 0.00 H new ATOM 331 N ALA A 25 -1.693 0.706 -4.317 1.00 0.00 N ATOM 332 CA ALA A 25 -0.842 1.871 -4.142 1.00 0.00 C ATOM 333 C ALA A 25 -1.092 2.856 -5.285 1.00 0.00 C ATOM 334 O ALA A 25 -1.475 4.001 -5.050 1.00 0.00 O ATOM 335 CB ALA A 25 0.621 1.427 -4.064 1.00 0.00 C ATOM 0 H ALA A 25 -1.210 -0.190 -4.246 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.078 2.382 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.260 2.300 -3.933 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.752 0.752 -3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.895 0.912 -4.985 1.00 0.00 H new ATOM 341 N ARG A 26 -0.865 2.375 -6.499 1.00 0.00 N ATOM 342 CA ARG A 26 -1.060 3.199 -7.679 1.00 0.00 C ATOM 343 C ARG A 26 -2.364 3.992 -7.563 1.00 0.00 C ATOM 344 O ARG A 26 -2.382 5.201 -7.789 1.00 0.00 O ATOM 345 CB ARG A 26 -1.103 2.344 -8.947 1.00 0.00 C ATOM 346 CG ARG A 26 0.118 2.612 -9.830 1.00 0.00 C ATOM 347 CD ARG A 26 -0.259 3.471 -11.040 1.00 0.00 C ATOM 348 NE ARG A 26 0.646 3.174 -12.173 1.00 0.00 N ATOM 349 CZ ARG A 26 0.528 3.718 -13.391 1.00 0.00 C ATOM 350 NH1 ARG A 26 -0.458 4.590 -13.643 1.00 0.00 N ATOM 351 NH2 ARG A 26 1.395 3.390 -14.359 1.00 0.00 N ATOM 0 H ARG A 26 -0.548 1.425 -6.690 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.217 3.886 -7.746 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.137 1.288 -8.677 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.014 2.560 -9.505 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.889 3.116 -9.247 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.541 1.666 -10.168 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.292 3.275 -11.328 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.195 4.528 -10.780 1.00 0.00 H new ATOM 0 HE ARG A 26 1.407 2.514 -12.016 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.119 4.839 -12.907 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.548 5.004 -14.571 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.145 2.726 -14.168 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.305 3.805 -15.287 1.00 0.00 H new ATOM 365 N PHE A 27 -3.423 3.278 -7.211 1.00 0.00 N ATOM 366 CA PHE A 27 -4.728 3.900 -7.062 1.00 0.00 C ATOM 367 C PHE A 27 -4.723 4.920 -5.921 1.00 0.00 C ATOM 368 O PHE A 27 -4.858 6.120 -6.156 1.00 0.00 O ATOM 369 CB PHE A 27 -5.720 2.784 -6.727 1.00 0.00 C ATOM 370 CG PHE A 27 -7.000 3.272 -6.046 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.687 4.326 -6.565 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.451 2.653 -4.923 1.00 0.00 C ATOM 373 CE1 PHE A 27 -8.875 4.779 -5.933 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.640 3.106 -4.291 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.326 4.160 -4.809 1.00 0.00 C ATOM 0 H PHE A 27 -3.404 2.275 -7.025 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.997 4.423 -7.980 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.986 2.261 -7.646 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.229 2.059 -6.078 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.329 4.818 -7.457 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.905 1.817 -4.511 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.421 5.615 -6.345 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.999 2.614 -3.399 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.229 4.505 -4.328 1.00 0.00 H new ATOM 385 N ILE A 28 -4.565 4.405 -4.711 1.00 0.00 N ATOM 386 CA ILE A 28 -4.541 5.256 -3.533 1.00 0.00 C ATOM 387 C ILE A 28 -3.630 6.457 -3.796 1.00 0.00 C ATOM 388 O ILE A 28 -3.921 7.569 -3.359 1.00 0.00 O ATOM 389 CB ILE A 28 -4.149 4.447 -2.295 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.257 3.465 -1.909 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.770 5.369 -1.135 1.00 0.00 C ATOM 392 CD1 ILE A 28 -4.811 2.558 -0.761 1.00 0.00 C ATOM 0 H ILE A 28 -4.452 3.409 -4.520 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.537 5.649 -3.327 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.266 3.856 -2.538 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.150 4.016 -1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.527 2.858 -2.773 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.496 4.769 -0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.925 5.992 -1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.619 6.004 -0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.617 1.870 -0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.932 1.990 -1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.565 3.167 0.109 1.00 0.00 H new ATOM 404 N ALA A 29 -2.545 6.191 -4.509 1.00 0.00 N ATOM 405 CA ALA A 29 -1.589 7.236 -4.835 1.00 0.00 C ATOM 406 C ALA A 29 -2.305 8.358 -5.591 1.00 0.00 C ATOM 407 O ALA A 29 -2.045 9.536 -5.351 1.00 0.00 O ATOM 408 CB ALA A 29 -0.433 6.638 -5.639 1.00 0.00 C ATOM 0 H ALA A 29 -2.307 5.267 -4.870 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.167 7.666 -3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.284 7.422 -5.883 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.060 5.866 -5.048 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.819 6.199 -6.559 1.00 0.00 H new ATOM 414 N ASP A 30 -3.192 7.952 -6.487 1.00 0.00 N ATOM 415 CA ASP A 30 -3.947 8.908 -7.279 1.00 0.00 C ATOM 416 C ASP A 30 -4.905 9.677 -6.366 1.00 0.00 C ATOM 417 O ASP A 30 -5.442 10.713 -6.755 1.00 0.00 O ATOM 418 CB ASP A 30 -4.781 8.201 -8.349 1.00 0.00 C ATOM 419 CG ASP A 30 -4.249 8.337 -9.777 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.319 9.152 -9.961 1.00 0.00 O ATOM 421 OD2 ASP A 30 -4.785 7.623 -10.653 1.00 0.00 O ATOM 0 H ASP A 30 -3.405 6.974 -6.682 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.237 9.581 -7.761 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.842 7.142 -8.099 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.797 8.596 -8.316 1.00 0.00 H new ATOM 426 N GLY A 31 -5.089 9.140 -5.168 1.00 0.00 N ATOM 427 CA GLY A 31 -5.972 9.762 -4.197 1.00 0.00 C ATOM 428 C GLY A 31 -5.173 10.535 -3.145 1.00 0.00 C ATOM 429 O GLY A 31 -4.432 11.459 -3.478 1.00 0.00 O ATOM 0 H GLY A 31 -4.641 8.281 -4.849 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.659 10.438 -4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.578 8.998 -3.710 1.00 0.00 H new ATOM 433 N GLY A 32 -5.349 10.127 -1.897 1.00 0.00 N ATOM 434 CA GLY A 32 -4.654 10.769 -0.795 1.00 0.00 C ATOM 435 C GLY A 32 -5.034 10.127 0.541 1.00 0.00 C ATOM 436 O GLY A 32 -5.141 8.906 0.639 1.00 0.00 O ATOM 0 H GLY A 32 -5.963 9.359 -1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.577 10.693 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.899 11.831 -0.775 1.00 0.00 H new ATOM 440 N PRO A 33 -5.231 11.002 1.564 1.00 0.00 N ATOM 441 CA PRO A 33 -5.596 10.534 2.890 1.00 0.00 C ATOM 442 C PRO A 33 -7.062 10.099 2.933 1.00 0.00 C ATOM 443 O PRO A 33 -7.521 9.547 3.933 1.00 0.00 O ATOM 444 CB PRO A 33 -5.295 11.700 3.816 1.00 0.00 C ATOM 445 CG PRO A 33 -5.213 12.929 2.926 1.00 0.00 C ATOM 446 CD PRO A 33 -5.112 12.455 1.485 1.00 0.00 C ATOM 0 HA PRO A 33 -5.037 9.649 3.192 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.076 11.814 4.568 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.359 11.542 4.351 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.094 13.557 3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.346 13.535 3.190 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.903 12.884 0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.164 12.751 1.036 1.00 0.00 H new ATOM 454 N GLU A 34 -7.757 10.363 1.837 1.00 0.00 N ATOM 455 CA GLU A 34 -9.162 10.006 1.737 1.00 0.00 C ATOM 456 C GLU A 34 -9.312 8.598 1.156 1.00 0.00 C ATOM 457 O GLU A 34 -9.900 7.722 1.787 1.00 0.00 O ATOM 458 CB GLU A 34 -9.930 11.030 0.899 1.00 0.00 C ATOM 459 CG GLU A 34 -10.942 11.793 1.756 1.00 0.00 C ATOM 460 CD GLU A 34 -10.237 12.789 2.679 1.00 0.00 C ATOM 461 OE1 GLU A 34 -9.950 13.905 2.196 1.00 0.00 O ATOM 462 OE2 GLU A 34 -10.001 12.412 3.847 1.00 0.00 O ATOM 0 H GLU A 34 -7.373 10.820 1.010 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.590 10.012 2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.230 11.732 0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -10.447 10.524 0.084 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -11.644 12.323 1.112 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -11.524 11.089 2.351 1.00 0.00 H new ATOM 469 N VAL A 35 -8.770 8.426 -0.041 1.00 0.00 N ATOM 470 CA VAL A 35 -8.836 7.140 -0.714 1.00 0.00 C ATOM 471 C VAL A 35 -8.375 6.042 0.246 1.00 0.00 C ATOM 472 O VAL A 35 -8.942 4.951 0.266 1.00 0.00 O ATOM 473 CB VAL A 35 -8.020 7.184 -2.008 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.524 7.053 -1.717 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.485 6.104 -2.987 1.00 0.00 C ATOM 0 H VAL A 35 -8.283 9.156 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.863 6.911 -1.000 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.187 8.154 -2.476 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.967 7.087 -2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.205 7.874 -1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.333 6.104 -1.215 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.889 6.158 -3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.363 5.122 -2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.535 6.262 -3.231 1.00 0.00 H new ATOM 485 N GLU A 36 -7.350 6.369 1.020 1.00 0.00 N ATOM 486 CA GLU A 36 -6.806 5.424 1.980 1.00 0.00 C ATOM 487 C GLU A 36 -7.898 4.961 2.946 1.00 0.00 C ATOM 488 O GLU A 36 -7.726 3.970 3.654 1.00 0.00 O ATOM 489 CB GLU A 36 -5.624 6.032 2.739 1.00 0.00 C ATOM 490 CG GLU A 36 -6.094 6.733 4.015 1.00 0.00 C ATOM 491 CD GLU A 36 -4.932 7.446 4.709 1.00 0.00 C ATOM 492 OE1 GLU A 36 -3.888 6.783 4.892 1.00 0.00 O ATOM 493 OE2 GLU A 36 -5.114 8.637 5.041 1.00 0.00 O ATOM 0 H GLU A 36 -6.882 7.275 1.002 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.437 4.555 1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.909 5.250 2.992 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.104 6.745 2.099 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.874 7.454 3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.535 6.003 4.694 1.00 0.00 H new ATOM 500 N THR A 37 -8.997 5.701 2.945 1.00 0.00 N ATOM 501 CA THR A 37 -10.117 5.379 3.812 1.00 0.00 C ATOM 502 C THR A 37 -11.115 4.477 3.083 1.00 0.00 C ATOM 503 O THR A 37 -11.333 3.334 3.484 1.00 0.00 O ATOM 504 CB THR A 37 -10.731 6.693 4.301 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.622 7.419 4.825 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.652 6.497 5.506 1.00 0.00 C ATOM 0 H THR A 37 -9.135 6.523 2.357 1.00 0.00 H new ATOM 0 HA THR A 37 -9.791 4.812 4.684 1.00 0.00 H new ATOM 0 HB THR A 37 -11.291 7.157 3.489 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.285 8.038 4.144 1.00 0.00 H new ATOM 0 HG21 THR A 37 -12.061 7.460 5.812 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.468 5.826 5.235 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.085 6.065 6.331 1.00 0.00 H new ATOM 514 N ILE A 38 -11.694 5.024 2.024 1.00 0.00 N ATOM 515 CA ILE A 38 -12.664 4.283 1.235 1.00 0.00 C ATOM 516 C ILE A 38 -11.990 3.046 0.638 1.00 0.00 C ATOM 517 O ILE A 38 -12.582 1.969 0.603 1.00 0.00 O ATOM 518 CB ILE A 38 -13.313 5.194 0.191 1.00 0.00 C ATOM 519 CG1 ILE A 38 -14.308 6.155 0.845 1.00 0.00 C ATOM 520 CG2 ILE A 38 -13.959 4.373 -0.927 1.00 0.00 C ATOM 521 CD1 ILE A 38 -13.708 7.555 0.984 1.00 0.00 C ATOM 0 H ILE A 38 -11.510 5.971 1.694 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.479 3.929 1.866 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.532 5.801 -0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -15.218 6.203 0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.591 5.778 1.828 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.413 5.044 -1.656 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.199 3.765 -1.418 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.726 3.724 -0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -14.436 8.218 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.811 7.507 1.602 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -13.448 7.939 -0.002 1.00 0.00 H new ATOM 533 N ALA A 39 -10.761 3.242 0.184 1.00 0.00 N ATOM 534 CA ALA A 39 -10.000 2.156 -0.410 1.00 0.00 C ATOM 535 C ALA A 39 -9.789 1.057 0.634 1.00 0.00 C ATOM 536 O ALA A 39 -9.998 -0.121 0.351 1.00 0.00 O ATOM 537 CB ALA A 39 -8.680 2.698 -0.961 1.00 0.00 C ATOM 0 H ALA A 39 -10.273 4.137 0.216 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.546 1.717 -1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.110 1.883 -1.406 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.885 3.454 -1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.103 3.144 -0.151 1.00 0.00 H new ATOM 543 N LEU A 40 -9.376 1.483 1.819 1.00 0.00 N ATOM 544 CA LEU A 40 -9.133 0.550 2.906 1.00 0.00 C ATOM 545 C LEU A 40 -10.465 -0.040 3.373 1.00 0.00 C ATOM 546 O LEU A 40 -10.635 -1.258 3.396 1.00 0.00 O ATOM 547 CB LEU A 40 -8.334 1.225 4.023 1.00 0.00 C ATOM 548 CG LEU A 40 -6.860 1.499 3.721 1.00 0.00 C ATOM 549 CD1 LEU A 40 -6.182 2.205 4.897 1.00 0.00 C ATOM 550 CD2 LEU A 40 -6.132 0.211 3.329 1.00 0.00 C ATOM 0 H LEU A 40 -9.204 2.461 2.050 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.518 -0.282 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.816 2.171 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.392 0.599 4.913 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.806 2.173 2.866 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.135 2.388 4.657 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.682 3.154 5.089 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.246 1.576 5.785 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.086 0.434 3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.193 -0.505 4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.598 -0.214 2.440 1.00 0.00 H new ATOM 562 N GLN A 41 -11.377 0.851 3.734 1.00 0.00 N ATOM 563 CA GLN A 41 -12.689 0.434 4.199 1.00 0.00 C ATOM 564 C GLN A 41 -13.347 -0.489 3.172 1.00 0.00 C ATOM 565 O GLN A 41 -14.278 -1.224 3.499 1.00 0.00 O ATOM 566 CB GLN A 41 -13.575 1.645 4.496 1.00 0.00 C ATOM 567 CG GLN A 41 -14.488 1.375 5.694 1.00 0.00 C ATOM 568 CD GLN A 41 -15.171 2.662 6.163 1.00 0.00 C ATOM 569 OE1 GLN A 41 -14.544 3.580 6.666 1.00 0.00 O ATOM 570 NE2 GLN A 41 -16.487 2.676 5.972 1.00 0.00 N ATOM 0 H GLN A 41 -11.233 1.861 3.714 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.565 -0.120 5.129 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -12.951 2.516 4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.179 1.882 3.620 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -15.242 0.637 5.422 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.906 0.949 6.511 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -16.949 1.873 5.545 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -17.034 3.490 6.252 1.00 0.00 H new ATOM 579 N ASN A 42 -12.838 -0.421 1.950 1.00 0.00 N ATOM 580 CA ASN A 42 -13.365 -1.241 0.873 1.00 0.00 C ATOM 581 C ASN A 42 -12.878 -2.681 1.049 1.00 0.00 C ATOM 582 O ASN A 42 -13.683 -3.599 1.194 1.00 0.00 O ATOM 583 CB ASN A 42 -12.880 -0.741 -0.489 1.00 0.00 C ATOM 584 CG ASN A 42 -14.045 -0.207 -1.324 1.00 0.00 C ATOM 585 OD1 ASN A 42 -15.207 -0.441 -1.036 1.00 0.00 O ATOM 586 ND2 ASN A 42 -13.670 0.522 -2.372 1.00 0.00 N ATOM 0 H ASN A 42 -12.066 0.190 1.682 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.453 -1.187 0.910 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.138 0.045 -0.349 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -12.387 -1.553 -1.024 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.373 0.924 -2.992 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -12.679 0.679 -2.556 1.00 0.00 H new ATOM 593 N ASN A 43 -11.562 -2.833 1.030 1.00 0.00 N ATOM 594 CA ASN A 43 -10.958 -4.145 1.186 1.00 0.00 C ATOM 595 C ASN A 43 -11.130 -4.613 2.632 1.00 0.00 C ATOM 596 O ASN A 43 -11.070 -5.809 2.913 1.00 0.00 O ATOM 597 CB ASN A 43 -9.459 -4.101 0.879 1.00 0.00 C ATOM 598 CG ASN A 43 -8.808 -2.865 1.501 1.00 0.00 C ATOM 599 OD1 ASN A 43 -8.751 -2.702 2.709 1.00 0.00 O ATOM 600 ND2 ASN A 43 -8.321 -2.005 0.611 1.00 0.00 N ATOM 0 H ASN A 43 -10.897 -2.069 0.909 1.00 0.00 H new ATOM 0 HA ASN A 43 -11.449 -4.827 0.492 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.979 -5.001 1.263 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -9.305 -4.093 -0.200 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -7.866 -1.148 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.402 -2.203 -0.386 1.00 0.00 H new ATOM 607 N ARG A 44 -11.342 -3.645 3.512 1.00 0.00 N ATOM 608 CA ARG A 44 -11.524 -3.943 4.923 1.00 0.00 C ATOM 609 C ARG A 44 -12.524 -5.087 5.099 1.00 0.00 C ATOM 610 O ARG A 44 -12.476 -5.811 6.092 1.00 0.00 O ATOM 611 CB ARG A 44 -12.025 -2.715 5.685 1.00 0.00 C ATOM 612 CG ARG A 44 -11.800 -2.874 7.190 1.00 0.00 C ATOM 613 CD ARG A 44 -13.129 -2.860 7.948 1.00 0.00 C ATOM 614 NE ARG A 44 -13.323 -1.548 8.605 1.00 0.00 N ATOM 615 CZ ARG A 44 -14.372 -1.246 9.383 1.00 0.00 C ATOM 616 NH1 ARG A 44 -15.326 -2.159 9.606 1.00 0.00 N ATOM 617 NH2 ARG A 44 -14.465 -0.030 9.938 1.00 0.00 N ATOM 0 H ARG A 44 -11.392 -2.654 3.275 1.00 0.00 H new ATOM 0 HA ARG A 44 -10.555 -4.237 5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -11.507 -1.825 5.328 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -13.086 -2.567 5.486 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -11.275 -3.809 7.386 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -11.162 -2.068 7.553 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -13.951 -3.057 7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -13.140 -3.655 8.694 1.00 0.00 H new ATOM 0 HE ARG A 44 -12.615 -0.829 8.457 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -15.255 -3.085 9.184 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -16.124 -1.929 10.198 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -13.738 0.665 9.768 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -15.263 0.201 10.530 1.00 0.00 H new ATOM 631 N GLU A 45 -13.407 -5.215 4.120 1.00 0.00 N ATOM 632 CA GLU A 45 -14.417 -6.259 4.154 1.00 0.00 C ATOM 633 C GLU A 45 -13.816 -7.594 3.711 1.00 0.00 C ATOM 634 O GLU A 45 -14.119 -8.637 4.289 1.00 0.00 O ATOM 635 CB GLU A 45 -15.621 -5.885 3.287 1.00 0.00 C ATOM 636 CG GLU A 45 -16.502 -4.849 3.988 1.00 0.00 C ATOM 637 CD GLU A 45 -17.295 -5.486 5.130 1.00 0.00 C ATOM 638 OE1 GLU A 45 -16.671 -5.738 6.183 1.00 0.00 O ATOM 639 OE2 GLU A 45 -18.508 -5.708 4.924 1.00 0.00 O ATOM 0 H GLU A 45 -13.444 -4.613 3.298 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.768 -6.364 5.180 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.276 -5.488 2.332 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -16.207 -6.778 3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -15.881 -4.042 4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -17.189 -4.404 3.268 1.00 0.00 H new ATOM 646 N ASN A 46 -12.974 -7.519 2.691 1.00 0.00 N ATOM 647 CA ASN A 46 -12.327 -8.708 2.165 1.00 0.00 C ATOM 648 C ASN A 46 -11.111 -9.047 3.029 1.00 0.00 C ATOM 649 O ASN A 46 -10.472 -8.155 3.585 1.00 0.00 O ATOM 650 CB ASN A 46 -11.841 -8.483 0.732 1.00 0.00 C ATOM 651 CG ASN A 46 -13.016 -8.219 -0.211 1.00 0.00 C ATOM 652 OD1 ASN A 46 -13.392 -7.089 -0.476 1.00 0.00 O ATOM 653 ND2 ASN A 46 -13.574 -9.322 -0.702 1.00 0.00 N ATOM 0 H ASN A 46 -12.725 -6.652 2.215 1.00 0.00 H new ATOM 0 HA ASN A 46 -13.055 -9.520 2.176 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -11.153 -7.638 0.706 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.286 -9.357 0.391 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -14.366 -9.252 -1.341 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -13.210 -10.238 -0.439 1.00 0.00 H new ATOM 660 N GLN A 47 -10.828 -10.339 3.115 1.00 0.00 N ATOM 661 CA GLN A 47 -9.700 -10.807 3.902 1.00 0.00 C ATOM 662 C GLN A 47 -8.461 -10.959 3.017 1.00 0.00 C ATOM 663 O GLN A 47 -7.335 -10.802 3.486 1.00 0.00 O ATOM 664 CB GLN A 47 -10.033 -12.121 4.610 1.00 0.00 C ATOM 665 CG GLN A 47 -9.775 -12.015 6.115 1.00 0.00 C ATOM 666 CD GLN A 47 -10.376 -13.208 6.860 1.00 0.00 C ATOM 667 OE1 GLN A 47 -10.969 -14.102 6.278 1.00 0.00 O ATOM 668 NE2 GLN A 47 -10.192 -13.172 8.177 1.00 0.00 N ATOM 0 H GLN A 47 -11.361 -11.076 2.653 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.485 -10.064 4.670 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.077 -12.378 4.434 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.431 -12.927 4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.702 -11.969 6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.205 -11.089 6.497 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.686 -12.394 8.600 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.557 -13.923 8.764 1.00 0.00 H new ATOM 677 N ALA A 48 -8.712 -11.264 1.752 1.00 0.00 N ATOM 678 CA ALA A 48 -7.631 -11.439 0.797 1.00 0.00 C ATOM 679 C ALA A 48 -6.620 -10.303 0.962 1.00 0.00 C ATOM 680 O ALA A 48 -5.422 -10.548 1.100 1.00 0.00 O ATOM 681 CB ALA A 48 -8.207 -11.506 -0.619 1.00 0.00 C ATOM 0 H ALA A 48 -9.647 -11.394 1.367 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.105 -12.376 0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.396 -11.637 -1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.896 -12.348 -0.692 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.740 -10.581 -0.839 1.00 0.00 H new ATOM 687 N PHE A 49 -7.140 -9.084 0.943 1.00 0.00 N ATOM 688 CA PHE A 49 -6.297 -7.909 1.090 1.00 0.00 C ATOM 689 C PHE A 49 -5.753 -7.799 2.516 1.00 0.00 C ATOM 690 O PHE A 49 -6.184 -6.941 3.284 1.00 0.00 O ATOM 691 CB PHE A 49 -7.174 -6.691 0.796 1.00 0.00 C ATOM 692 CG PHE A 49 -7.441 -6.460 -0.693 1.00 0.00 C ATOM 693 CD1 PHE A 49 -6.445 -6.009 -1.500 1.00 0.00 C ATOM 694 CD2 PHE A 49 -8.675 -6.707 -1.209 1.00 0.00 C ATOM 695 CE1 PHE A 49 -6.692 -5.795 -2.882 1.00 0.00 C ATOM 696 CE2 PHE A 49 -8.923 -6.494 -2.590 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.926 -6.042 -3.398 1.00 0.00 C ATOM 0 H PHE A 49 -8.134 -8.885 0.828 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.447 -7.973 0.410 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.127 -6.810 1.311 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.696 -5.804 1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -5.465 -5.813 -1.090 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -9.466 -7.065 -0.567 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.900 -5.436 -3.523 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.903 -6.691 -2.999 1.00 0.00 H new ATOM 0 HZ PHE A 49 -8.114 -5.879 -4.449 1.00 0.00 H new ATOM 707 N SER A 50 -4.813 -8.681 2.826 1.00 0.00 N ATOM 708 CA SER A 50 -4.205 -8.693 4.145 1.00 0.00 C ATOM 709 C SER A 50 -2.891 -7.911 4.123 1.00 0.00 C ATOM 710 O SER A 50 -2.383 -7.513 5.171 1.00 0.00 O ATOM 711 CB SER A 50 -3.963 -10.125 4.627 1.00 0.00 C ATOM 712 OG SER A 50 -2.727 -10.648 4.147 1.00 0.00 O ATOM 0 H SER A 50 -4.458 -9.392 2.186 1.00 0.00 H new ATOM 0 HA SER A 50 -4.893 -8.215 4.843 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.967 -10.146 5.717 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.781 -10.763 4.293 1.00 0.00 H new ATOM 0 HG SER A 50 -2.608 -11.563 4.478 1.00 0.00 H new ATOM 718 N PHE A 51 -2.376 -7.715 2.918 1.00 0.00 N ATOM 719 CA PHE A 51 -1.130 -6.988 2.746 1.00 0.00 C ATOM 720 C PHE A 51 -1.331 -5.490 2.986 1.00 0.00 C ATOM 721 O PHE A 51 -0.376 -4.716 2.939 1.00 0.00 O ATOM 722 CB PHE A 51 -0.682 -7.205 1.300 1.00 0.00 C ATOM 723 CG PHE A 51 -1.517 -6.443 0.268 1.00 0.00 C ATOM 724 CD1 PHE A 51 -1.343 -5.104 0.108 1.00 0.00 C ATOM 725 CD2 PHE A 51 -2.433 -7.106 -0.488 1.00 0.00 C ATOM 726 CE1 PHE A 51 -2.118 -4.397 -0.850 1.00 0.00 C ATOM 727 CE2 PHE A 51 -3.208 -6.399 -1.445 1.00 0.00 C ATOM 728 CZ PHE A 51 -3.034 -5.060 -1.606 1.00 0.00 C ATOM 0 H PHE A 51 -2.799 -8.047 2.051 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.389 -7.346 3.460 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.361 -6.902 1.204 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.726 -8.270 1.073 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.616 -4.578 0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.571 -8.170 -0.360 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.980 -3.334 -0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.936 -6.925 -2.045 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.623 -4.523 -2.334 1.00 0.00 H new ATOM 738 N LEU A 52 -2.580 -5.126 3.238 1.00 0.00 N ATOM 739 CA LEU A 52 -2.919 -3.735 3.485 1.00 0.00 C ATOM 740 C LEU A 52 -2.922 -3.476 4.993 1.00 0.00 C ATOM 741 O LEU A 52 -2.479 -2.421 5.446 1.00 0.00 O ATOM 742 CB LEU A 52 -4.237 -3.374 2.797 1.00 0.00 C ATOM 743 CG LEU A 52 -4.116 -2.655 1.452 1.00 0.00 C ATOM 744 CD1 LEU A 52 -5.496 -2.361 0.861 1.00 0.00 C ATOM 745 CD2 LEU A 52 -3.266 -1.390 1.581 1.00 0.00 C ATOM 0 H LEU A 52 -3.370 -5.771 3.276 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.168 -3.077 3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.808 -4.290 2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.816 -2.744 3.472 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.603 -3.318 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.381 -1.850 -0.095 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.034 -3.297 0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -6.058 -1.727 1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.196 -0.898 0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.729 -0.713 2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.267 -1.657 1.926 1.00 0.00 H new ATOM 757 N TYR A 53 -3.426 -4.456 5.729 1.00 0.00 N ATOM 758 CA TYR A 53 -3.492 -4.346 7.176 1.00 0.00 C ATOM 759 C TYR A 53 -2.134 -4.655 7.812 1.00 0.00 C ATOM 760 O TYR A 53 -1.542 -3.797 8.465 1.00 0.00 O ATOM 761 CB TYR A 53 -4.506 -5.397 7.633 1.00 0.00 C ATOM 762 CG TYR A 53 -5.751 -5.485 6.748 1.00 0.00 C ATOM 763 CD1 TYR A 53 -6.268 -4.344 6.168 1.00 0.00 C ATOM 764 CD2 TYR A 53 -6.358 -6.705 6.531 1.00 0.00 C ATOM 765 CE1 TYR A 53 -7.440 -4.427 5.336 1.00 0.00 C ATOM 766 CE2 TYR A 53 -7.531 -6.788 5.699 1.00 0.00 C ATOM 767 CZ TYR A 53 -8.013 -5.645 5.142 1.00 0.00 C ATOM 768 OH TYR A 53 -9.120 -5.723 4.356 1.00 0.00 O ATOM 0 H TYR A 53 -3.792 -5.329 5.350 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.775 -3.336 7.472 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.019 -6.372 7.655 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.813 -5.171 8.654 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.793 -3.389 6.338 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.954 -7.598 6.985 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -7.855 -3.542 4.876 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.016 -7.736 5.522 1.00 0.00 H new ATOM 0 HH TYR A 53 -9.364 -6.663 4.228 1.00 0.00 H new ATOM 778 N ASP A 54 -1.682 -5.882 7.599 1.00 0.00 N ATOM 779 CA ASP A 54 -0.406 -6.314 8.143 1.00 0.00 C ATOM 780 C ASP A 54 0.697 -5.376 7.651 1.00 0.00 C ATOM 781 O ASP A 54 1.046 -5.387 6.471 1.00 0.00 O ATOM 782 CB ASP A 54 -0.062 -7.732 7.681 1.00 0.00 C ATOM 783 CG ASP A 54 -1.029 -8.818 8.155 1.00 0.00 C ATOM 784 OD1 ASP A 54 -0.792 -9.345 9.264 1.00 0.00 O ATOM 785 OD2 ASP A 54 -1.984 -9.098 7.398 1.00 0.00 O ATOM 0 H ASP A 54 -2.177 -6.591 7.057 1.00 0.00 H new ATOM 0 HA ASP A 54 -0.480 -6.297 9.230 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -0.030 -7.745 6.592 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.940 -7.980 8.032 1.00 0.00 H new ATOM 790 N PRO A 55 1.230 -4.565 8.604 1.00 0.00 N ATOM 791 CA PRO A 55 2.286 -3.622 8.279 1.00 0.00 C ATOM 792 C PRO A 55 3.625 -4.340 8.094 1.00 0.00 C ATOM 793 O PRO A 55 4.472 -3.893 7.324 1.00 0.00 O ATOM 794 CB PRO A 55 2.299 -2.632 9.432 1.00 0.00 C ATOM 795 CG PRO A 55 1.571 -3.317 10.577 1.00 0.00 C ATOM 796 CD PRO A 55 0.841 -4.524 10.010 1.00 0.00 C ATOM 0 HA PRO A 55 2.114 -3.109 7.333 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.320 -2.376 9.716 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.803 -1.702 9.154 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.277 -3.625 11.348 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.866 -2.631 11.046 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.128 -5.439 10.527 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.239 -4.421 10.119 1.00 0.00 H new ATOM 804 N ASN A 56 3.772 -5.443 8.813 1.00 0.00 N ATOM 805 CA ASN A 56 4.992 -6.228 8.738 1.00 0.00 C ATOM 806 C ASN A 56 4.779 -7.405 7.785 1.00 0.00 C ATOM 807 O ASN A 56 5.127 -8.540 8.106 1.00 0.00 O ATOM 808 CB ASN A 56 5.369 -6.793 10.109 1.00 0.00 C ATOM 809 CG ASN A 56 6.138 -5.760 10.936 1.00 0.00 C ATOM 810 OD1 ASN A 56 6.407 -4.653 10.499 1.00 0.00 O ATOM 811 ND2 ASN A 56 6.477 -6.183 12.150 1.00 0.00 N ATOM 0 H ASN A 56 3.066 -5.812 9.450 1.00 0.00 H new ATOM 0 HA ASN A 56 5.790 -5.576 8.384 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.467 -7.093 10.643 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.977 -7.688 9.982 1.00 0.00 H new ATOM 0 HD21 ASN A 56 6.994 -5.568 12.778 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.220 -7.122 12.453 1.00 0.00 H new ATOM 818 N SER A 57 4.208 -7.094 6.630 1.00 0.00 N ATOM 819 CA SER A 57 3.944 -8.112 5.627 1.00 0.00 C ATOM 820 C SER A 57 4.923 -7.964 4.461 1.00 0.00 C ATOM 821 O SER A 57 5.419 -6.869 4.197 1.00 0.00 O ATOM 822 CB SER A 57 2.502 -8.027 5.123 1.00 0.00 C ATOM 823 OG SER A 57 2.257 -8.934 4.052 1.00 0.00 O ATOM 0 H SER A 57 3.921 -6.151 6.367 1.00 0.00 H new ATOM 0 HA SER A 57 4.083 -9.090 6.088 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.818 -8.242 5.944 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.293 -7.010 4.792 1.00 0.00 H new ATOM 0 HG SER A 57 1.325 -8.851 3.759 1.00 0.00 H new ATOM 829 N GLN A 58 5.173 -9.081 3.794 1.00 0.00 N ATOM 830 CA GLN A 58 6.084 -9.090 2.663 1.00 0.00 C ATOM 831 C GLN A 58 5.495 -8.287 1.501 1.00 0.00 C ATOM 832 O GLN A 58 6.225 -7.841 0.617 1.00 0.00 O ATOM 833 CB GLN A 58 6.408 -10.521 2.231 1.00 0.00 C ATOM 834 CG GLN A 58 7.568 -11.092 3.050 1.00 0.00 C ATOM 835 CD GLN A 58 8.912 -10.580 2.528 1.00 0.00 C ATOM 836 OE1 GLN A 58 9.393 -10.980 1.480 1.00 0.00 O ATOM 837 NE2 GLN A 58 9.490 -9.677 3.315 1.00 0.00 N ATOM 0 H GLN A 58 4.760 -9.987 4.016 1.00 0.00 H new ATOM 0 HA GLN A 58 7.017 -8.618 2.970 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.527 -11.150 2.354 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.664 -10.536 1.172 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.450 -10.813 4.097 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.548 -12.181 3.006 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.033 -9.386 4.179 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.391 -9.275 3.054 1.00 0.00 H new ATOM 846 N GLY A 59 4.180 -8.127 1.540 1.00 0.00 N ATOM 847 CA GLY A 59 3.485 -7.386 0.502 1.00 0.00 C ATOM 848 C GLY A 59 3.355 -5.908 0.877 1.00 0.00 C ATOM 849 O GLY A 59 3.656 -5.030 0.070 1.00 0.00 O ATOM 0 H GLY A 59 3.578 -8.498 2.275 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.025 -7.480 -0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.495 -7.814 0.346 1.00 0.00 H new ATOM 853 N TYR A 60 2.906 -5.679 2.102 1.00 0.00 N ATOM 854 CA TYR A 60 2.731 -4.323 2.594 1.00 0.00 C ATOM 855 C TYR A 60 4.022 -3.515 2.444 1.00 0.00 C ATOM 856 O TYR A 60 3.981 -2.324 2.139 1.00 0.00 O ATOM 857 CB TYR A 60 2.396 -4.454 4.082 1.00 0.00 C ATOM 858 CG TYR A 60 2.366 -3.121 4.832 1.00 0.00 C ATOM 859 CD1 TYR A 60 3.540 -2.563 5.296 1.00 0.00 C ATOM 860 CD2 TYR A 60 1.164 -2.476 5.045 1.00 0.00 C ATOM 861 CE1 TYR A 60 3.511 -1.309 6.003 1.00 0.00 C ATOM 862 CE2 TYR A 60 1.135 -1.222 5.751 1.00 0.00 C ATOM 863 CZ TYR A 60 2.310 -0.700 6.195 1.00 0.00 C ATOM 864 OH TYR A 60 2.283 0.485 6.862 1.00 0.00 O ATOM 0 H TYR A 60 2.658 -6.410 2.769 1.00 0.00 H new ATOM 0 HA TYR A 60 1.950 -3.809 2.033 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.425 -4.939 4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 60 3.130 -5.108 4.553 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.480 -3.067 5.129 1.00 0.00 H new ATOM 0 HD2 TYR A 60 0.245 -2.912 4.682 1.00 0.00 H new ATOM 0 HE1 TYR A 60 4.422 -0.862 6.372 1.00 0.00 H new ATOM 0 HE2 TYR A 60 0.202 -0.707 5.924 1.00 0.00 H new ATOM 0 HH TYR A 60 1.359 0.804 6.924 1.00 0.00 H new ATOM 874 N ARG A 61 5.137 -4.195 2.664 1.00 0.00 N ATOM 875 CA ARG A 61 6.438 -3.556 2.557 1.00 0.00 C ATOM 876 C ARG A 61 6.649 -3.017 1.140 1.00 0.00 C ATOM 877 O ARG A 61 7.037 -1.864 0.962 1.00 0.00 O ATOM 878 CB ARG A 61 7.563 -4.535 2.896 1.00 0.00 C ATOM 879 CG ARG A 61 7.652 -4.767 4.406 1.00 0.00 C ATOM 880 CD ARG A 61 8.799 -5.720 4.748 1.00 0.00 C ATOM 881 NE ARG A 61 8.668 -6.189 6.145 1.00 0.00 N ATOM 882 CZ ARG A 61 9.072 -5.489 7.213 1.00 0.00 C ATOM 883 NH1 ARG A 61 9.637 -4.285 7.051 1.00 0.00 N ATOM 884 NH2 ARG A 61 8.913 -5.993 8.445 1.00 0.00 N ATOM 0 H ARG A 61 5.167 -5.183 2.916 1.00 0.00 H new ATOM 0 HA ARG A 61 6.463 -2.732 3.271 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.389 -5.484 2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.512 -4.145 2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 61 7.801 -3.815 4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.711 -5.179 4.770 1.00 0.00 H new ATOM 0 HD2 ARG A 61 8.790 -6.571 4.068 1.00 0.00 H new ATOM 0 HD3 ARG A 61 9.755 -5.214 4.614 1.00 0.00 H new ATOM 0 HE ARG A 61 8.243 -7.103 6.305 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.760 -3.901 6.114 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.944 -3.752 7.865 1.00 0.00 H new ATOM 0 HH21 ARG A 61 8.484 -6.910 8.569 1.00 0.00 H new ATOM 0 HH22 ARG A 61 9.221 -5.459 9.258 1.00 0.00 H new ATOM 898 N TYR A 62 6.384 -3.878 0.169 1.00 0.00 N ATOM 899 CA TYR A 62 6.540 -3.504 -1.226 1.00 0.00 C ATOM 900 C TYR A 62 5.447 -2.524 -1.657 1.00 0.00 C ATOM 901 O TYR A 62 5.692 -1.631 -2.467 1.00 0.00 O ATOM 902 CB TYR A 62 6.393 -4.798 -2.029 1.00 0.00 C ATOM 903 CG TYR A 62 5.932 -4.585 -3.473 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.584 -4.534 -3.766 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.863 -4.445 -4.481 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.150 -4.335 -5.124 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.429 -4.245 -5.840 1.00 0.00 C ATOM 908 CZ TYR A 62 5.094 -4.200 -6.094 1.00 0.00 C ATOM 909 OH TYR A 62 4.684 -4.011 -7.377 1.00 0.00 O ATOM 0 H TYR A 62 6.062 -4.834 0.321 1.00 0.00 H new ATOM 0 HA TYR A 62 7.503 -3.019 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 62 7.350 -5.319 -2.037 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.680 -5.449 -1.523 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.855 -4.643 -2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.918 -4.485 -4.251 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.099 -4.294 -5.367 1.00 0.00 H new ATOM 0 HE2 TYR A 62 7.147 -4.133 -6.639 1.00 0.00 H new ATOM 0 HH TYR A 62 3.917 -4.592 -7.564 1.00 0.00 H new ATOM 919 N TYR A 63 4.263 -2.723 -1.095 1.00 0.00 N ATOM 920 CA TYR A 63 3.132 -1.868 -1.411 1.00 0.00 C ATOM 921 C TYR A 63 3.336 -0.459 -0.851 1.00 0.00 C ATOM 922 O TYR A 63 2.847 0.516 -1.420 1.00 0.00 O ATOM 923 CB TYR A 63 1.919 -2.504 -0.728 1.00 0.00 C ATOM 924 CG TYR A 63 0.859 -1.497 -0.279 1.00 0.00 C ATOM 925 CD1 TYR A 63 1.044 -0.769 0.878 1.00 0.00 C ATOM 926 CD2 TYR A 63 -0.284 -1.317 -1.031 1.00 0.00 C ATOM 927 CE1 TYR A 63 0.046 0.179 1.301 1.00 0.00 C ATOM 928 CE2 TYR A 63 -1.283 -0.369 -0.609 1.00 0.00 C ATOM 929 CZ TYR A 63 -1.068 0.332 0.536 1.00 0.00 C ATOM 930 OH TYR A 63 -2.011 1.227 0.935 1.00 0.00 O ATOM 0 H TYR A 63 4.063 -3.464 -0.423 1.00 0.00 H new ATOM 0 HA TYR A 63 3.007 -1.781 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.461 -3.217 -1.414 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.259 -3.070 0.140 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.938 -0.910 1.467 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.430 -1.887 -1.937 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.179 0.755 2.205 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.182 -0.219 -1.189 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.127 1.911 0.243 1.00 0.00 H new ATOM 940 N ARG A 64 4.060 -0.396 0.257 1.00 0.00 N ATOM 941 CA ARG A 64 4.336 0.877 0.899 1.00 0.00 C ATOM 942 C ARG A 64 5.368 1.667 0.092 1.00 0.00 C ATOM 943 O ARG A 64 5.272 2.888 -0.020 1.00 0.00 O ATOM 944 CB ARG A 64 4.859 0.674 2.323 1.00 0.00 C ATOM 945 CG ARG A 64 3.777 0.997 3.356 1.00 0.00 C ATOM 946 CD ARG A 64 3.753 2.493 3.676 1.00 0.00 C ATOM 947 NE ARG A 64 5.036 2.900 4.290 1.00 0.00 N ATOM 948 CZ ARG A 64 6.071 3.403 3.604 1.00 0.00 C ATOM 949 NH1 ARG A 64 5.981 3.563 2.276 1.00 0.00 N ATOM 950 NH2 ARG A 64 7.197 3.745 4.245 1.00 0.00 N ATOM 0 H ARG A 64 4.464 -1.207 0.726 1.00 0.00 H new ATOM 0 HA ARG A 64 3.401 1.435 0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.191 -0.357 2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.728 1.311 2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.803 0.687 2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.959 0.429 4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.579 3.065 2.765 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.929 2.715 4.354 1.00 0.00 H new ATOM 0 HE ARG A 64 5.139 2.791 5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.124 3.302 1.788 1.00 0.00 H new ATOM 0 HH12 ARG A 64 6.769 3.946 1.754 1.00 0.00 H new ATOM 0 HH21 ARG A 64 7.266 3.622 5.255 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.985 4.128 3.723 1.00 0.00 H new ATOM 964 N GLN A 65 6.332 0.938 -0.450 1.00 0.00 N ATOM 965 CA GLN A 65 7.381 1.555 -1.244 1.00 0.00 C ATOM 966 C GLN A 65 6.778 2.283 -2.447 1.00 0.00 C ATOM 967 O GLN A 65 7.060 3.459 -2.671 1.00 0.00 O ATOM 968 CB GLN A 65 8.412 0.517 -1.692 1.00 0.00 C ATOM 969 CG GLN A 65 9.769 1.171 -1.958 1.00 0.00 C ATOM 970 CD GLN A 65 10.586 0.353 -2.959 1.00 0.00 C ATOM 971 OE1 GLN A 65 10.076 -0.504 -3.663 1.00 0.00 O ATOM 972 NE2 GLN A 65 11.879 0.663 -2.984 1.00 0.00 N ATOM 0 H GLN A 65 6.409 -0.075 -0.355 1.00 0.00 H new ATOM 0 HA GLN A 65 7.897 2.287 -0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 65 8.518 -0.250 -0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 65 8.062 0.018 -2.595 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.621 2.180 -2.343 1.00 0.00 H new ATOM 0 HG3 GLN A 65 10.321 1.264 -1.023 1.00 0.00 H new ATOM 0 HE21 GLN A 65 12.241 1.391 -2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 65 12.509 0.173 -3.619 1.00 0.00 H new ATOM 981 N LYS A 66 5.958 1.554 -3.190 1.00 0.00 N ATOM 982 CA LYS A 66 5.312 2.116 -4.364 1.00 0.00 C ATOM 983 C LYS A 66 4.548 3.379 -3.964 1.00 0.00 C ATOM 984 O LYS A 66 4.668 4.415 -4.618 1.00 0.00 O ATOM 985 CB LYS A 66 4.442 1.062 -5.052 1.00 0.00 C ATOM 986 CG LYS A 66 5.301 -0.061 -5.638 1.00 0.00 C ATOM 987 CD LYS A 66 6.178 0.458 -6.779 1.00 0.00 C ATOM 988 CE LYS A 66 6.749 -0.699 -7.601 1.00 0.00 C ATOM 989 NZ LYS A 66 8.092 -1.075 -7.105 1.00 0.00 N ATOM 0 H LYS A 66 5.726 0.579 -3.002 1.00 0.00 H new ATOM 0 HA LYS A 66 6.056 2.414 -5.103 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.733 0.646 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.857 1.529 -5.845 1.00 0.00 H new ATOM 0 HG2 LYS A 66 5.930 -0.488 -4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.659 -0.862 -6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 66 5.592 1.113 -7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.993 1.057 -6.373 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.080 -1.558 -7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 66 6.810 -0.412 -8.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.465 -1.862 -7.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 8.732 -0.259 -7.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.025 -1.369 -6.110 1.00 0.00 H new ATOM 1003 N LEU A 67 3.778 3.253 -2.893 1.00 0.00 N ATOM 1004 CA LEU A 67 2.994 4.372 -2.399 1.00 0.00 C ATOM 1005 C LEU A 67 3.887 5.610 -2.299 1.00 0.00 C ATOM 1006 O LEU A 67 3.675 6.593 -3.008 1.00 0.00 O ATOM 1007 CB LEU A 67 2.304 4.004 -1.084 1.00 0.00 C ATOM 1008 CG LEU A 67 1.025 4.778 -0.758 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.044 4.548 -1.828 1.00 0.00 C ATOM 1010 CD2 LEU A 67 0.517 4.433 0.643 1.00 0.00 C ATOM 0 H LEU A 67 3.680 2.393 -2.354 1.00 0.00 H new ATOM 0 HA LEU A 67 2.192 4.612 -3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.066 2.941 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.013 4.154 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 67 1.260 5.842 -0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.942 5.110 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.331 4.884 -2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.283 3.486 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.393 4.997 0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.303 3.366 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 67 1.278 4.690 1.380 1.00 0.00 H new ATOM 1022 N ASP A 68 4.867 5.523 -1.412 1.00 0.00 N ATOM 1023 CA ASP A 68 5.794 6.624 -1.209 1.00 0.00 C ATOM 1024 C ASP A 68 6.364 7.061 -2.560 1.00 0.00 C ATOM 1025 O ASP A 68 6.567 8.250 -2.797 1.00 0.00 O ATOM 1026 CB ASP A 68 6.963 6.204 -0.317 1.00 0.00 C ATOM 1027 CG ASP A 68 7.503 7.301 0.602 1.00 0.00 C ATOM 1028 OD1 ASP A 68 6.701 7.802 1.420 1.00 0.00 O ATOM 1029 OD2 ASP A 68 8.705 7.615 0.466 1.00 0.00 O ATOM 0 H ASP A 68 5.040 4.707 -0.825 1.00 0.00 H new ATOM 0 HA ASP A 68 5.250 7.438 -0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.647 5.360 0.296 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.776 5.850 -0.952 1.00 0.00 H new ATOM 1034 N GLU A 69 6.605 6.074 -3.411 1.00 0.00 N ATOM 1035 CA GLU A 69 7.147 6.341 -4.732 1.00 0.00 C ATOM 1036 C GLU A 69 6.268 7.351 -5.473 1.00 0.00 C ATOM 1037 O GLU A 69 6.706 8.461 -5.769 1.00 0.00 O ATOM 1038 CB GLU A 69 7.294 5.048 -5.537 1.00 0.00 C ATOM 1039 CG GLU A 69 8.613 5.031 -6.313 1.00 0.00 C ATOM 1040 CD GLU A 69 8.656 6.161 -7.343 1.00 0.00 C ATOM 1041 OE1 GLU A 69 7.686 6.254 -8.126 1.00 0.00 O ATOM 1042 OE2 GLU A 69 9.659 6.907 -7.326 1.00 0.00 O ATOM 0 H GLU A 69 6.435 5.088 -3.211 1.00 0.00 H new ATOM 0 HA GLU A 69 8.141 6.772 -4.614 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.252 4.191 -4.865 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.459 4.950 -6.231 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.448 5.133 -5.620 1.00 0.00 H new ATOM 0 HG3 GLU A 69 8.731 4.071 -6.816 1.00 0.00 H new ATOM 1049 N PHE A 70 5.043 6.928 -5.751 1.00 0.00 N ATOM 1050 CA PHE A 70 4.099 7.782 -6.452 1.00 0.00 C ATOM 1051 C PHE A 70 3.710 8.988 -5.595 1.00 0.00 C ATOM 1052 O PHE A 70 3.800 10.129 -6.046 1.00 0.00 O ATOM 1053 CB PHE A 70 2.850 6.939 -6.722 1.00 0.00 C ATOM 1054 CG PHE A 70 3.149 5.536 -7.251 1.00 0.00 C ATOM 1055 CD1 PHE A 70 4.208 5.333 -8.081 1.00 0.00 C ATOM 1056 CD2 PHE A 70 2.356 4.490 -6.892 1.00 0.00 C ATOM 1057 CE1 PHE A 70 4.485 4.030 -8.572 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.634 3.187 -7.384 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.692 2.984 -8.213 1.00 0.00 C ATOM 0 H PHE A 70 4.683 6.006 -5.504 1.00 0.00 H new ATOM 0 HA PHE A 70 4.546 8.154 -7.374 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.276 6.854 -5.800 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.220 7.461 -7.442 1.00 0.00 H new ATOM 0 HD1 PHE A 70 4.838 6.163 -8.366 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.515 4.651 -6.233 1.00 0.00 H new ATOM 0 HE1 PHE A 70 5.326 3.869 -9.231 1.00 0.00 H new ATOM 0 HE2 PHE A 70 2.004 2.357 -7.099 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.903 1.993 -8.587 1.00 0.00 H new ATOM 1069 N ARG A 71 3.286 8.695 -4.375 1.00 0.00 N ATOM 1070 CA ARG A 71 2.883 9.742 -3.451 1.00 0.00 C ATOM 1071 C ARG A 71 3.831 10.938 -3.557 1.00 0.00 C ATOM 1072 O ARG A 71 3.430 12.015 -3.994 1.00 0.00 O ATOM 1073 CB ARG A 71 2.877 9.231 -2.008 1.00 0.00 C ATOM 1074 CG ARG A 71 1.590 8.462 -1.704 1.00 0.00 C ATOM 1075 CD ARG A 71 1.347 8.375 -0.196 1.00 0.00 C ATOM 1076 NE ARG A 71 -0.103 8.265 0.078 1.00 0.00 N ATOM 1077 CZ ARG A 71 -0.649 8.378 1.296 1.00 0.00 C ATOM 1078 NH1 ARG A 71 0.132 8.606 2.361 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -1.975 8.264 1.450 1.00 0.00 N ATOM 0 H ARG A 71 3.213 7.748 -4.004 1.00 0.00 H new ATOM 0 HA ARG A 71 1.873 10.050 -3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 71 3.739 8.584 -1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.974 10.071 -1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.745 8.956 -2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.654 7.458 -2.124 1.00 0.00 H new ATOM 0 HD2 ARG A 71 1.870 7.512 0.216 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.753 9.258 0.298 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.726 8.092 -0.711 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.141 8.693 2.244 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -0.283 8.692 3.289 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.570 8.091 0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.390 8.350 2.378 1.00 0.00 H new