USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 ASN : amide:sc=-0.000194 X(o=-0.00019,f=-0.053) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -118:sc= -0.366 (180deg=-0.662) USER MOD Single : A 34 ASN : amide:sc= -1.25 K(o=-1.2,f=-2.5!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.00038) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0788 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 139:sc= -0.992 (180deg=-2.91) USER MOD Single : A 47 ASN : amide:sc= -0.561 K(o=-0.56,f=-0.0019) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 2.972 10.324 5.702 1.00 0.00 N ATOM 84 CA ASN A 7 2.876 9.489 6.894 1.00 0.00 C ATOM 85 C ASN A 7 1.833 8.394 6.704 1.00 0.00 C ATOM 86 O ASN A 7 2.086 7.224 6.988 1.00 0.00 O ATOM 87 CB ASN A 7 2.525 10.344 8.114 1.00 0.00 C ATOM 88 CG ASN A 7 3.736 10.658 8.968 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.390 9.759 9.496 1.00 0.00 O ATOM 90 ND2 ASN A 7 4.042 11.943 9.105 1.00 0.00 N ATOM 0 HA ASN A 7 3.845 9.017 7.059 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.067 11.276 7.782 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.783 9.822 8.719 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.848 12.218 9.666 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.471 12.655 8.649 1.00 0.00 H new ATOM 97 N SER A 8 0.657 8.777 6.215 1.00 0.00 N ATOM 98 CA SER A 8 -0.421 7.834 5.980 1.00 0.00 C ATOM 99 C SER A 8 -0.069 6.895 4.833 1.00 0.00 C ATOM 100 O SER A 8 -0.480 5.735 4.816 1.00 0.00 O ATOM 101 CB SER A 8 -1.723 8.575 5.670 1.00 0.00 C ATOM 102 OG SER A 8 -2.757 7.668 5.327 1.00 0.00 O ATOM 0 H SER A 8 0.430 9.742 5.974 1.00 0.00 H new ATOM 0 HA SER A 8 -0.561 7.243 6.885 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.025 9.165 6.536 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.561 9.274 4.849 1.00 0.00 H new ATOM 0 HG SER A 8 -3.579 8.166 5.135 1.00 0.00 H new ATOM 108 N LEU A 9 0.695 7.409 3.875 1.00 0.00 N ATOM 109 CA LEU A 9 1.107 6.623 2.719 1.00 0.00 C ATOM 110 C LEU A 9 2.023 5.476 3.139 1.00 0.00 C ATOM 111 O LEU A 9 1.872 4.344 2.681 1.00 0.00 O ATOM 112 CB LEU A 9 1.837 7.513 1.711 1.00 0.00 C ATOM 113 CG LEU A 9 2.047 6.905 0.319 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.691 7.918 -0.605 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.897 5.646 0.394 1.00 0.00 C ATOM 0 H LEU A 9 1.042 8.368 3.877 1.00 0.00 H new ATOM 0 HA LEU A 9 0.212 6.206 2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.277 8.442 1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.811 7.775 2.124 1.00 0.00 H new ATOM 0 HG LEU A 9 1.071 6.631 -0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.834 7.473 -1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.046 8.792 -0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.657 8.219 -0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.030 5.236 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.871 5.889 0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.400 4.909 1.025 1.00 0.00 H new ATOM 127 N ALA A 10 2.986 5.789 4.001 1.00 0.00 N ATOM 128 CA ALA A 10 3.949 4.801 4.475 1.00 0.00 C ATOM 129 C ALA A 10 3.287 3.701 5.298 1.00 0.00 C ATOM 130 O ALA A 10 3.843 2.616 5.446 1.00 0.00 O ATOM 131 CB ALA A 10 5.038 5.483 5.289 1.00 0.00 C ATOM 0 H ALA A 10 3.120 6.724 4.387 1.00 0.00 H new ATOM 0 HA ALA A 10 4.391 4.328 3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.752 4.737 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.553 6.215 4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.590 5.986 6.146 1.00 0.00 H new ATOM 137 N GLN A 11 2.104 3.983 5.836 1.00 0.00 N ATOM 138 CA GLN A 11 1.381 3.017 6.645 1.00 0.00 C ATOM 139 C GLN A 11 0.615 2.035 5.771 1.00 0.00 C ATOM 140 O GLN A 11 0.647 0.831 6.009 1.00 0.00 O ATOM 141 CB GLN A 11 0.432 3.737 7.601 1.00 0.00 C ATOM 142 CG GLN A 11 -0.531 2.799 8.293 1.00 0.00 C ATOM 143 CD GLN A 11 -1.560 3.525 9.129 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.313 3.848 10.286 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.725 3.785 8.545 1.00 0.00 N ATOM 0 H GLN A 11 1.627 4.878 5.723 1.00 0.00 H new ATOM 0 HA GLN A 11 2.106 2.450 7.229 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.016 4.269 8.352 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.134 4.486 7.047 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.041 2.192 7.544 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.030 2.115 8.930 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.887 3.498 7.580 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.457 4.272 9.062 1.00 0.00 H new ATOM 154 N ALA A 12 -0.068 2.545 4.756 1.00 0.00 N ATOM 155 CA ALA A 12 -0.824 1.685 3.853 1.00 0.00 C ATOM 156 C ALA A 12 0.055 0.541 3.370 1.00 0.00 C ATOM 157 O ALA A 12 -0.402 -0.588 3.205 1.00 0.00 O ATOM 158 CB ALA A 12 -1.334 2.484 2.674 1.00 0.00 C ATOM 0 H ALA A 12 -0.115 3.540 4.537 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.678 1.273 4.390 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.897 1.830 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.983 3.284 3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.491 2.914 2.134 1.00 0.00 H new ATOM 164 N LYS A 13 1.327 0.857 3.164 1.00 0.00 N ATOM 165 CA LYS A 13 2.309 -0.124 2.715 1.00 0.00 C ATOM 166 C LYS A 13 2.916 -0.839 3.911 1.00 0.00 C ATOM 167 O LYS A 13 2.859 -2.065 4.006 1.00 0.00 O ATOM 168 CB LYS A 13 3.411 0.547 1.892 1.00 0.00 C ATOM 169 CG LYS A 13 3.614 2.013 2.218 1.00 0.00 C ATOM 170 CD LYS A 13 4.987 2.498 1.779 1.00 0.00 C ATOM 171 CE LYS A 13 6.101 1.804 2.545 1.00 0.00 C ATOM 172 NZ LYS A 13 6.843 2.748 3.425 1.00 0.00 N ATOM 0 H LYS A 13 1.706 1.794 3.302 1.00 0.00 H new ATOM 0 HA LYS A 13 1.802 -0.852 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.348 0.015 2.056 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.170 0.450 0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.843 2.606 1.726 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.499 2.167 3.291 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.112 2.317 0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.058 3.575 1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.680 1.000 3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.794 1.344 1.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.594 2.235 3.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.267 3.501 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.187 3.168 4.114 1.00 0.00 H new ATOM 186 N GLU A 14 3.480 -0.062 4.838 1.00 0.00 N ATOM 187 CA GLU A 14 4.074 -0.623 6.046 1.00 0.00 C ATOM 188 C GLU A 14 3.107 -1.613 6.672 1.00 0.00 C ATOM 189 O GLU A 14 3.501 -2.655 7.198 1.00 0.00 O ATOM 190 CB GLU A 14 4.402 0.491 7.045 1.00 0.00 C ATOM 191 CG GLU A 14 5.740 1.163 6.789 1.00 0.00 C ATOM 192 CD GLU A 14 6.862 0.563 7.613 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.841 -0.664 7.839 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.761 1.322 8.033 1.00 0.00 O ATOM 0 H GLU A 14 3.536 0.954 4.773 1.00 0.00 H new ATOM 0 HA GLU A 14 4.999 -1.136 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.614 1.243 7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.400 0.076 8.053 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.987 1.080 5.731 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.657 2.226 7.015 1.00 0.00 H new ATOM 201 N ALA A 15 1.828 -1.276 6.586 1.00 0.00 N ATOM 202 CA ALA A 15 0.773 -2.126 7.121 1.00 0.00 C ATOM 203 C ALA A 15 0.389 -3.212 6.120 1.00 0.00 C ATOM 204 O ALA A 15 0.048 -4.332 6.504 1.00 0.00 O ATOM 205 CB ALA A 15 -0.443 -1.291 7.494 1.00 0.00 C ATOM 0 H ALA A 15 1.495 -0.417 6.149 1.00 0.00 H new ATOM 0 HA ALA A 15 1.151 -2.612 8.020 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.222 -1.941 7.892 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.162 -0.556 8.249 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.817 -0.777 6.609 1.00 0.00 H new ATOM 211 N ALA A 16 0.447 -2.876 4.832 1.00 0.00 N ATOM 212 CA ALA A 16 0.105 -3.827 3.779 1.00 0.00 C ATOM 213 C ALA A 16 1.152 -4.931 3.672 1.00 0.00 C ATOM 214 O ALA A 16 0.849 -6.042 3.239 1.00 0.00 O ATOM 215 CB ALA A 16 -0.049 -3.115 2.442 1.00 0.00 C ATOM 0 H ALA A 16 0.727 -1.955 4.495 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.848 -4.287 4.043 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.304 -3.841 1.670 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.842 -2.370 2.516 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.888 -2.623 2.182 1.00 0.00 H new ATOM 221 N ILE A 17 2.382 -4.623 4.073 1.00 0.00 N ATOM 222 CA ILE A 17 3.459 -5.603 4.021 1.00 0.00 C ATOM 223 C ILE A 17 3.349 -6.572 5.189 1.00 0.00 C ATOM 224 O ILE A 17 3.688 -7.749 5.067 1.00 0.00 O ATOM 225 CB ILE A 17 4.850 -4.938 4.033 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.011 -4.035 5.256 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.068 -4.146 2.752 1.00 0.00 C ATOM 228 CD1 ILE A 17 6.366 -3.366 5.337 1.00 0.00 C ATOM 0 H ILE A 17 2.655 -3.709 4.435 1.00 0.00 H new ATOM 0 HA ILE A 17 3.354 -6.144 3.081 1.00 0.00 H new ATOM 0 HB ILE A 17 5.604 -5.723 4.090 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.236 -3.268 5.236 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.852 -4.626 6.158 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.054 -3.682 2.774 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.001 -4.816 1.894 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.305 -3.372 2.668 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.410 -2.741 6.229 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.145 -4.127 5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.520 -2.748 4.452 1.00 0.00 H new ATOM 240 N LYS A 18 2.856 -6.073 6.318 1.00 0.00 N ATOM 241 CA LYS A 18 2.681 -6.902 7.504 1.00 0.00 C ATOM 242 C LYS A 18 1.773 -8.084 7.187 1.00 0.00 C ATOM 243 O LYS A 18 1.980 -9.191 7.682 1.00 0.00 O ATOM 244 CB LYS A 18 2.094 -6.072 8.648 1.00 0.00 C ATOM 245 CG LYS A 18 3.047 -5.894 9.821 1.00 0.00 C ATOM 246 CD LYS A 18 2.413 -6.338 11.130 1.00 0.00 C ATOM 247 CE LYS A 18 2.734 -5.373 12.262 1.00 0.00 C ATOM 248 NZ LYS A 18 1.597 -4.462 12.551 1.00 0.00 N ATOM 0 H LYS A 18 2.571 -5.101 6.436 1.00 0.00 H new ATOM 0 HA LYS A 18 3.654 -7.282 7.815 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.813 -5.090 8.267 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.181 -6.550 9.002 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.956 -6.469 9.643 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.342 -4.847 9.895 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.332 -6.408 11.006 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.770 -7.335 11.388 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.985 -5.937 13.160 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.613 -4.785 11.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.855 -3.820 13.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.374 -3.905 11.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.765 -5.022 12.826 1.00 0.00 H new ATOM 262 N GLU A 19 0.775 -7.841 6.342 1.00 0.00 N ATOM 263 CA GLU A 19 -0.151 -8.890 5.941 1.00 0.00 C ATOM 264 C GLU A 19 0.551 -9.878 5.025 1.00 0.00 C ATOM 265 O GLU A 19 0.340 -11.085 5.119 1.00 0.00 O ATOM 266 CB GLU A 19 -1.372 -8.292 5.237 1.00 0.00 C ATOM 267 CG GLU A 19 -2.649 -8.381 6.057 1.00 0.00 C ATOM 268 CD GLU A 19 -2.662 -7.411 7.222 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.008 -7.704 8.245 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.327 -6.359 7.112 1.00 0.00 O ATOM 0 H GLU A 19 0.589 -6.929 5.924 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.492 -9.413 6.834 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.171 -7.246 5.004 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.522 -8.807 4.288 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.505 -8.181 5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.765 -9.397 6.434 1.00 0.00 H new ATOM 277 N LEU A 20 1.402 -9.357 4.148 1.00 0.00 N ATOM 278 CA LEU A 20 2.149 -10.198 3.230 1.00 0.00 C ATOM 279 C LEU A 20 3.056 -11.143 4.009 1.00 0.00 C ATOM 280 O LEU A 20 3.304 -12.274 3.589 1.00 0.00 O ATOM 281 CB LEU A 20 2.977 -9.344 2.271 1.00 0.00 C ATOM 282 CG LEU A 20 2.710 -9.612 0.790 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.940 -8.461 0.161 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.010 -9.863 0.044 1.00 0.00 C ATOM 0 H LEU A 20 1.589 -8.359 4.056 1.00 0.00 H new ATOM 0 HA LEU A 20 1.442 -10.786 2.644 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.779 -8.292 2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.034 -9.515 2.473 1.00 0.00 H new ATOM 0 HG LEU A 20 2.097 -10.510 0.715 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.762 -8.675 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.985 -8.339 0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.520 -7.543 0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.795 -10.051 -1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.655 -8.988 0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.514 -10.730 0.472 1.00 0.00 H new ATOM 296 N LYS A 21 3.534 -10.670 5.156 1.00 0.00 N ATOM 297 CA LYS A 21 4.400 -11.469 6.011 1.00 0.00 C ATOM 298 C LYS A 21 3.565 -12.421 6.857 1.00 0.00 C ATOM 299 O LYS A 21 3.953 -13.566 7.089 1.00 0.00 O ATOM 300 CB LYS A 21 5.242 -10.565 6.914 1.00 0.00 C ATOM 301 CG LYS A 21 6.349 -11.304 7.650 1.00 0.00 C ATOM 302 CD LYS A 21 6.414 -10.901 9.114 1.00 0.00 C ATOM 303 CE LYS A 21 5.742 -11.930 10.009 1.00 0.00 C ATOM 304 NZ LYS A 21 6.723 -12.638 10.876 1.00 0.00 N ATOM 0 H LYS A 21 3.335 -9.736 5.514 1.00 0.00 H new ATOM 0 HA LYS A 21 5.071 -12.051 5.379 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.684 -9.772 6.310 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.590 -10.084 7.643 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.182 -12.379 7.575 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.306 -11.096 7.172 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.455 -10.783 9.413 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.932 -9.932 9.247 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.996 -11.437 10.633 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.212 -12.656 9.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.224 -13.331 11.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.420 -13.130 10.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.211 -11.949 11.483 1.00 0.00 H new ATOM 318 N GLN A 22 2.408 -11.941 7.304 1.00 0.00 N ATOM 319 CA GLN A 22 1.508 -12.753 8.113 1.00 0.00 C ATOM 320 C GLN A 22 0.812 -13.797 7.245 1.00 0.00 C ATOM 321 O GLN A 22 0.449 -14.874 7.719 1.00 0.00 O ATOM 322 CB GLN A 22 0.468 -11.868 8.805 1.00 0.00 C ATOM 323 CG GLN A 22 0.103 -12.338 10.204 1.00 0.00 C ATOM 324 CD GLN A 22 1.072 -11.841 11.259 1.00 0.00 C ATOM 325 OE1 GLN A 22 2.062 -12.504 11.570 1.00 0.00 O ATOM 326 NE2 GLN A 22 0.791 -10.669 11.814 1.00 0.00 N ATOM 0 H GLN A 22 2.073 -10.995 7.119 1.00 0.00 H new ATOM 0 HA GLN A 22 2.096 -13.265 8.875 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.850 -10.849 8.861 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.434 -11.837 8.194 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.902 -11.993 10.448 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.080 -13.428 10.222 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.041 -10.154 11.525 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.407 -10.283 12.530 1.00 0.00 H new ATOM 335 N TYR A 23 0.636 -13.469 5.969 1.00 0.00 N ATOM 336 CA TYR A 23 -0.009 -14.372 5.023 1.00 0.00 C ATOM 337 C TYR A 23 0.982 -15.407 4.510 1.00 0.00 C ATOM 338 O TYR A 23 0.652 -16.585 4.369 1.00 0.00 O ATOM 339 CB TYR A 23 -0.578 -13.587 3.842 1.00 0.00 C ATOM 340 CG TYR A 23 -1.982 -13.085 4.065 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.023 -13.966 4.317 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.266 -11.728 4.019 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.310 -13.510 4.518 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.548 -11.262 4.219 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.569 -12.156 4.468 1.00 0.00 C ATOM 346 OH TYR A 23 -5.850 -11.695 4.668 1.00 0.00 O ATOM 0 H TYR A 23 0.933 -12.580 5.565 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.821 -14.882 5.542 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.073 -12.738 3.635 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.565 -14.222 2.956 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.823 -15.027 4.357 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.470 -11.025 3.823 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.110 -14.209 4.713 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.752 -10.202 4.181 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.860 -10.717 4.601 1.00 0.00 H new ATOM 356 N GLY A 24 2.196 -14.954 4.223 1.00 0.00 N ATOM 357 CA GLY A 24 3.218 -15.846 3.719 1.00 0.00 C ATOM 358 C GLY A 24 3.603 -15.543 2.283 1.00 0.00 C ATOM 359 O GLY A 24 4.546 -16.132 1.755 1.00 0.00 O ATOM 0 H GLY A 24 2.490 -13.983 4.331 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.103 -15.772 4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.863 -16.874 3.786 1.00 0.00 H new ATOM 363 N ILE A 25 2.876 -14.626 1.638 1.00 0.00 N ATOM 364 CA ILE A 25 3.174 -14.268 0.248 1.00 0.00 C ATOM 365 C ILE A 25 4.664 -13.967 0.071 1.00 0.00 C ATOM 366 O ILE A 25 5.411 -13.908 1.049 1.00 0.00 O ATOM 367 CB ILE A 25 2.357 -13.048 -0.259 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.139 -12.760 0.622 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.909 -13.280 -1.693 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.221 -11.703 0.038 1.00 0.00 C ATOM 0 H ILE A 25 2.088 -14.124 2.048 1.00 0.00 H new ATOM 0 HA ILE A 25 2.887 -15.135 -0.347 1.00 0.00 H new ATOM 0 HB ILE A 25 3.012 -12.178 -0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.576 -13.682 0.767 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.478 -12.436 1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.337 -12.419 -2.039 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.783 -13.415 -2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.285 -14.173 -1.739 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.623 -11.544 0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.771 -10.769 -0.081 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.145 -12.035 -0.933 1.00 0.00 H new ATOM 382 N GLY A 26 5.097 -13.782 -1.177 1.00 0.00 N ATOM 383 CA GLY A 26 6.496 -13.497 -1.438 1.00 0.00 C ATOM 384 C GLY A 26 6.860 -12.053 -1.158 1.00 0.00 C ATOM 385 O GLY A 26 6.022 -11.160 -1.280 1.00 0.00 O ATOM 0 H GLY A 26 4.505 -13.825 -2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.116 -14.150 -0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.722 -13.729 -2.479 1.00 0.00 H new ATOM 389 N ASP A 27 8.115 -11.824 -0.781 1.00 0.00 N ATOM 390 CA ASP A 27 8.589 -10.478 -0.484 1.00 0.00 C ATOM 391 C ASP A 27 8.488 -9.578 -1.708 1.00 0.00 C ATOM 392 O ASP A 27 8.413 -8.357 -1.583 1.00 0.00 O ATOM 393 CB ASP A 27 10.034 -10.521 0.019 1.00 0.00 C ATOM 394 CG ASP A 27 10.120 -10.580 1.532 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.519 -11.502 2.124 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.787 -9.706 2.124 1.00 0.00 O ATOM 0 H ASP A 27 8.820 -12.553 -0.674 1.00 0.00 H new ATOM 0 HA ASP A 27 7.953 -10.063 0.298 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.537 -11.390 -0.405 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.566 -9.639 -0.338 1.00 0.00 H new ATOM 401 N TYR A 28 8.470 -10.184 -2.893 1.00 0.00 N ATOM 402 CA TYR A 28 8.357 -9.421 -4.134 1.00 0.00 C ATOM 403 C TYR A 28 7.259 -8.378 -4.014 1.00 0.00 C ATOM 404 O TYR A 28 7.435 -7.212 -4.366 1.00 0.00 O ATOM 405 CB TYR A 28 8.017 -10.344 -5.304 1.00 0.00 C ATOM 406 CG TYR A 28 8.634 -9.883 -6.598 1.00 0.00 C ATOM 407 CD1 TYR A 28 10.004 -9.705 -6.705 1.00 0.00 C ATOM 408 CD2 TYR A 28 7.845 -9.605 -7.704 1.00 0.00 C ATOM 409 CE1 TYR A 28 10.575 -9.265 -7.879 1.00 0.00 C ATOM 410 CE2 TYR A 28 8.407 -9.163 -8.885 1.00 0.00 C ATOM 411 CZ TYR A 28 9.772 -8.995 -8.968 1.00 0.00 C ATOM 412 OH TYR A 28 10.339 -8.554 -10.143 1.00 0.00 O ATOM 0 H TYR A 28 8.532 -11.194 -3.020 1.00 0.00 H new ATOM 0 HA TYR A 28 9.316 -8.935 -4.314 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.363 -11.353 -5.079 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.934 -10.396 -5.419 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.635 -9.915 -5.854 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.775 -9.736 -7.641 1.00 0.00 H new ATOM 0 HE1 TYR A 28 11.645 -9.132 -7.947 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.781 -8.950 -9.739 1.00 0.00 H new ATOM 0 HH TYR A 28 9.637 -8.411 -10.812 1.00 0.00 H new ATOM 422 N TYR A 29 6.117 -8.840 -3.539 1.00 0.00 N ATOM 423 CA TYR A 29 4.935 -8.002 -3.382 1.00 0.00 C ATOM 424 C TYR A 29 5.041 -7.046 -2.193 1.00 0.00 C ATOM 425 O TYR A 29 4.397 -6.001 -2.175 1.00 0.00 O ATOM 426 CB TYR A 29 3.699 -8.896 -3.315 1.00 0.00 C ATOM 427 CG TYR A 29 3.720 -9.932 -4.422 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.383 -9.671 -5.622 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.115 -11.169 -4.267 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.433 -10.616 -6.628 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.164 -12.120 -5.268 1.00 0.00 C ATOM 432 CZ TYR A 29 3.825 -11.839 -6.445 1.00 0.00 C ATOM 433 OH TYR A 29 3.874 -12.784 -7.445 1.00 0.00 O ATOM 0 H TYR A 29 5.979 -9.808 -3.250 1.00 0.00 H new ATOM 0 HA TYR A 29 4.849 -7.350 -4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.657 -9.394 -2.346 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.799 -8.286 -3.399 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.865 -8.715 -5.766 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.596 -11.394 -3.347 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.946 -10.398 -7.553 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.687 -13.079 -5.129 1.00 0.00 H new ATOM 0 HH TYR A 29 3.398 -13.591 -7.156 1.00 0.00 H new ATOM 443 N ILE A 30 5.876 -7.362 -1.217 1.00 0.00 N ATOM 444 CA ILE A 30 6.055 -6.451 -0.096 1.00 0.00 C ATOM 445 C ILE A 30 6.897 -5.272 -0.579 1.00 0.00 C ATOM 446 O ILE A 30 6.719 -4.131 -0.147 1.00 0.00 O ATOM 447 CB ILE A 30 6.723 -7.118 1.138 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.242 -6.934 1.128 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.368 -8.591 1.240 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.672 -5.600 1.693 1.00 0.00 C ATOM 0 H ILE A 30 6.428 -8.219 -1.175 1.00 0.00 H new ATOM 0 HA ILE A 30 5.070 -6.126 0.239 1.00 0.00 H new ATOM 0 HB ILE A 30 6.328 -6.613 2.019 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.705 -7.734 1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.608 -7.026 0.105 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.854 -9.023 2.115 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.287 -8.699 1.334 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.708 -9.110 0.344 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.759 -5.525 1.661 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.235 -4.796 1.101 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.333 -5.516 2.725 1.00 0.00 H new ATOM 462 N LYS A 31 7.810 -5.579 -1.499 1.00 0.00 N ATOM 463 CA LYS A 31 8.699 -4.588 -2.089 1.00 0.00 C ATOM 464 C LYS A 31 7.993 -3.811 -3.191 1.00 0.00 C ATOM 465 O LYS A 31 8.018 -2.580 -3.210 1.00 0.00 O ATOM 466 CB LYS A 31 9.930 -5.274 -2.675 1.00 0.00 C ATOM 467 CG LYS A 31 10.691 -6.135 -1.681 1.00 0.00 C ATOM 468 CD LYS A 31 11.359 -5.291 -0.607 1.00 0.00 C ATOM 469 CE LYS A 31 11.699 -6.121 0.621 1.00 0.00 C ATOM 470 NZ LYS A 31 12.156 -5.273 1.755 1.00 0.00 N ATOM 0 H LYS A 31 7.952 -6.524 -1.855 1.00 0.00 H new ATOM 0 HA LYS A 31 8.999 -3.895 -1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.621 -5.895 -3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.603 -4.513 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.007 -6.844 -1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.446 -6.719 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.268 -4.843 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.698 -4.472 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.823 -6.694 0.926 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.478 -6.840 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.134 -5.524 2.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.115 -4.271 1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.539 -5.430 2.577 1.00 0.00 H new ATOM 484 N LEU A 32 7.361 -4.539 -4.113 1.00 0.00 N ATOM 485 CA LEU A 32 6.646 -3.914 -5.219 1.00 0.00 C ATOM 486 C LEU A 32 5.686 -2.832 -4.697 1.00 0.00 C ATOM 487 O LEU A 32 5.287 -1.930 -5.436 1.00 0.00 O ATOM 488 CB LEU A 32 5.934 -4.996 -6.066 1.00 0.00 C ATOM 489 CG LEU A 32 4.424 -5.093 -5.905 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.091 -5.092 -4.439 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.727 -3.953 -6.630 1.00 0.00 C ATOM 0 H LEU A 32 7.331 -5.559 -4.113 1.00 0.00 H new ATOM 0 HA LEU A 32 7.354 -3.408 -5.876 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.155 -4.808 -7.117 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.367 -5.965 -5.818 1.00 0.00 H new ATOM 0 HG LEU A 32 4.068 -6.021 -6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.011 -5.161 -4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.569 -5.945 -3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.452 -4.169 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.649 -4.044 -6.500 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.063 -3.001 -6.219 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.969 -3.995 -7.692 1.00 0.00 H new ATOM 503 N ILE A 33 5.345 -2.922 -3.407 1.00 0.00 N ATOM 504 CA ILE A 33 4.464 -1.958 -2.760 1.00 0.00 C ATOM 505 C ILE A 33 5.223 -0.667 -2.471 1.00 0.00 C ATOM 506 O ILE A 33 4.829 0.412 -2.911 1.00 0.00 O ATOM 507 CB ILE A 33 3.893 -2.549 -1.443 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.705 -3.462 -1.761 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.491 -1.455 -0.455 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.924 -3.914 -0.545 1.00 0.00 C ATOM 0 H ILE A 33 5.673 -3.664 -2.789 1.00 0.00 H new ATOM 0 HA ILE A 33 3.634 -1.737 -3.431 1.00 0.00 H new ATOM 0 HB ILE A 33 4.678 -3.135 -0.964 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.030 -2.938 -2.438 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.069 -4.341 -2.292 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.097 -1.912 0.453 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.363 -0.850 -0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.726 -0.822 -0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.101 -4.556 -0.859 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.582 -4.468 0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.526 -3.043 -0.024 1.00 0.00 H new ATOM 522 N ASN A 34 6.316 -0.789 -1.726 1.00 0.00 N ATOM 523 CA ASN A 34 7.139 0.361 -1.371 1.00 0.00 C ATOM 524 C ASN A 34 7.542 1.168 -2.606 1.00 0.00 C ATOM 525 O ASN A 34 7.863 2.352 -2.504 1.00 0.00 O ATOM 526 CB ASN A 34 8.390 -0.104 -0.624 1.00 0.00 C ATOM 527 CG ASN A 34 8.813 0.871 0.458 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.865 0.523 1.637 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.118 2.101 0.060 1.00 0.00 N ATOM 0 H ASN A 34 6.654 -1.677 -1.355 1.00 0.00 H new ATOM 0 HA ASN A 34 6.546 1.009 -0.726 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.201 -1.080 -0.176 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.207 -0.232 -1.334 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.409 2.800 0.743 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.061 2.346 -0.928 1.00 0.00 H new ATOM 536 N ASN A 35 7.535 0.521 -3.769 1.00 0.00 N ATOM 537 CA ASN A 35 7.911 1.183 -5.015 1.00 0.00 C ATOM 538 C ASN A 35 6.852 2.189 -5.467 1.00 0.00 C ATOM 539 O ASN A 35 7.142 3.093 -6.250 1.00 0.00 O ATOM 540 CB ASN A 35 8.140 0.145 -6.116 1.00 0.00 C ATOM 541 CG ASN A 35 8.934 0.703 -7.280 1.00 0.00 C ATOM 542 OD1 ASN A 35 8.372 1.278 -8.212 1.00 0.00 O ATOM 543 ND2 ASN A 35 10.250 0.534 -7.233 1.00 0.00 N ATOM 0 H ASN A 35 7.274 -0.459 -3.874 1.00 0.00 H new ATOM 0 HA ASN A 35 8.835 1.730 -4.828 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.667 -0.713 -5.699 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.177 -0.217 -6.477 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.837 0.887 -7.989 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.674 0.051 -6.441 1.00 0.00 H new ATOM 550 N ALA A 36 5.626 2.027 -4.980 1.00 0.00 N ATOM 551 CA ALA A 36 4.536 2.924 -5.352 1.00 0.00 C ATOM 552 C ALA A 36 4.801 4.352 -4.892 1.00 0.00 C ATOM 553 O ALA A 36 5.525 4.584 -3.924 1.00 0.00 O ATOM 554 CB ALA A 36 3.218 2.421 -4.789 1.00 0.00 C ATOM 0 H ALA A 36 5.362 1.287 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 36 4.474 2.934 -6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.416 3.102 -5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.009 1.427 -5.185 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.281 2.373 -3.702 1.00 0.00 H new ATOM 560 N LYS A 37 4.207 5.304 -5.602 1.00 0.00 N ATOM 561 CA LYS A 37 4.366 6.716 -5.284 1.00 0.00 C ATOM 562 C LYS A 37 3.186 7.223 -4.459 1.00 0.00 C ATOM 563 O LYS A 37 3.354 8.024 -3.541 1.00 0.00 O ATOM 564 CB LYS A 37 4.491 7.524 -6.571 1.00 0.00 C ATOM 565 CG LYS A 37 5.908 7.577 -7.118 1.00 0.00 C ATOM 566 CD LYS A 37 5.958 7.214 -8.593 1.00 0.00 C ATOM 567 CE LYS A 37 5.407 5.820 -8.841 1.00 0.00 C ATOM 568 NZ LYS A 37 6.484 4.849 -9.179 1.00 0.00 N ATOM 0 H LYS A 37 3.607 5.121 -6.407 1.00 0.00 H new ATOM 0 HA LYS A 37 5.273 6.838 -4.692 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.834 7.093 -7.327 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.142 8.540 -6.388 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.315 8.578 -6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.541 6.892 -6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.384 7.941 -9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.987 7.268 -8.948 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.874 5.477 -7.954 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.682 5.856 -9.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.067 3.910 -9.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.976 5.162 -10.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.162 4.795 -8.393 1.00 0.00 H new ATOM 582 N THR A 38 1.994 6.738 -4.791 1.00 0.00 N ATOM 583 CA THR A 38 0.780 7.124 -4.080 1.00 0.00 C ATOM 584 C THR A 38 0.507 6.134 -2.951 1.00 0.00 C ATOM 585 O THR A 38 1.436 5.514 -2.437 1.00 0.00 O ATOM 586 CB THR A 38 -0.405 7.178 -5.050 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.838 5.873 -5.386 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.088 7.902 -6.341 1.00 0.00 C ATOM 0 H THR A 38 1.842 6.075 -5.551 1.00 0.00 H new ATOM 0 HA THR A 38 0.916 8.116 -3.650 1.00 0.00 H new ATOM 0 HB THR A 38 -1.184 7.729 -4.524 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.596 5.929 -6.005 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.969 7.904 -6.983 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.203 8.929 -6.120 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.731 7.395 -6.851 1.00 0.00 H new ATOM 596 N VAL A 39 -0.759 5.972 -2.566 1.00 0.00 N ATOM 597 CA VAL A 39 -1.093 5.036 -1.501 1.00 0.00 C ATOM 598 C VAL A 39 -2.336 4.207 -1.820 1.00 0.00 C ATOM 599 O VAL A 39 -2.367 3.005 -1.554 1.00 0.00 O ATOM 600 CB VAL A 39 -1.268 5.738 -0.144 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.697 6.181 0.083 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.826 4.802 0.956 1.00 0.00 C ATOM 0 H VAL A 39 -1.554 6.468 -2.969 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.242 4.358 -1.431 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.651 6.637 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.776 6.672 1.053 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.991 6.878 -0.702 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.355 5.312 0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.947 5.293 1.922 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.433 3.897 0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.222 4.540 0.811 1.00 0.00 H new ATOM 612 N GLU A 40 -3.358 4.845 -2.382 1.00 0.00 N ATOM 613 CA GLU A 40 -4.596 4.148 -2.722 1.00 0.00 C ATOM 614 C GLU A 40 -4.308 2.838 -3.450 1.00 0.00 C ATOM 615 O GLU A 40 -4.978 1.831 -3.224 1.00 0.00 O ATOM 616 CB GLU A 40 -5.489 5.039 -3.578 1.00 0.00 C ATOM 617 CG GLU A 40 -6.965 4.922 -3.238 1.00 0.00 C ATOM 618 CD GLU A 40 -7.768 6.129 -3.699 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.665 6.485 -4.886 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.489 6.710 -2.863 1.00 0.00 O ATOM 0 H GLU A 40 -3.355 5.839 -2.611 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.115 3.914 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.177 6.076 -3.457 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.345 4.784 -4.628 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.371 4.022 -3.700 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.078 4.805 -2.160 1.00 0.00 H new ATOM 627 N GLY A 41 -3.298 2.857 -4.310 1.00 0.00 N ATOM 628 CA GLY A 41 -2.931 1.660 -5.041 1.00 0.00 C ATOM 629 C GLY A 41 -2.004 0.769 -4.238 1.00 0.00 C ATOM 630 O GLY A 41 -1.966 -0.442 -4.437 1.00 0.00 O ATOM 0 H GLY A 41 -2.728 3.678 -4.514 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.831 1.104 -5.303 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.446 1.940 -5.976 1.00 0.00 H new ATOM 634 N VAL A 42 -1.258 1.379 -3.323 1.00 0.00 N ATOM 635 CA VAL A 42 -0.324 0.646 -2.479 1.00 0.00 C ATOM 636 C VAL A 42 -1.033 -0.410 -1.635 1.00 0.00 C ATOM 637 O VAL A 42 -0.614 -1.566 -1.589 1.00 0.00 O ATOM 638 CB VAL A 42 0.439 1.593 -1.542 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.431 0.807 -0.718 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.150 2.676 -2.330 1.00 0.00 C ATOM 0 H VAL A 42 -1.283 2.383 -3.147 1.00 0.00 H new ATOM 0 HA VAL A 42 0.377 0.153 -3.152 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.277 2.075 -0.876 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.970 1.483 -0.055 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.901 0.062 -0.124 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.139 0.307 -1.380 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.683 3.334 -1.644 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.860 2.218 -3.019 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.419 3.255 -2.894 1.00 0.00 H new ATOM 650 N GLU A 43 -2.097 -0.003 -0.960 1.00 0.00 N ATOM 651 CA GLU A 43 -2.855 -0.918 -0.110 1.00 0.00 C ATOM 652 C GLU A 43 -3.603 -1.941 -0.953 1.00 0.00 C ATOM 653 O GLU A 43 -3.541 -3.142 -0.691 1.00 0.00 O ATOM 654 CB GLU A 43 -3.841 -0.146 0.771 1.00 0.00 C ATOM 655 CG GLU A 43 -4.403 1.099 0.104 1.00 0.00 C ATOM 656 CD GLU A 43 -5.616 1.653 0.825 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.474 2.069 1.994 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.709 1.670 0.221 1.00 0.00 O ATOM 0 H GLU A 43 -2.457 0.951 -0.982 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.148 -1.443 0.532 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.665 -0.805 1.045 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.342 0.141 1.696 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.629 1.865 0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.673 0.864 -0.925 1.00 0.00 H new ATOM 665 N SER A 44 -4.299 -1.458 -1.973 1.00 0.00 N ATOM 666 CA SER A 44 -5.047 -2.329 -2.864 1.00 0.00 C ATOM 667 C SER A 44 -4.093 -3.217 -3.660 1.00 0.00 C ATOM 668 O SER A 44 -4.472 -4.284 -4.137 1.00 0.00 O ATOM 669 CB SER A 44 -5.914 -1.494 -3.808 1.00 0.00 C ATOM 670 OG SER A 44 -5.238 -1.216 -5.023 1.00 0.00 O ATOM 0 H SER A 44 -4.360 -0.466 -2.203 1.00 0.00 H new ATOM 0 HA SER A 44 -5.697 -2.969 -2.268 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.841 -2.027 -4.020 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.188 -0.559 -3.320 1.00 0.00 H new ATOM 0 HG SER A 44 -5.818 -0.683 -5.606 1.00 0.00 H new ATOM 676 N LEU A 45 -2.849 -2.762 -3.789 1.00 0.00 N ATOM 677 CA LEU A 45 -1.826 -3.504 -4.519 1.00 0.00 C ATOM 678 C LEU A 45 -1.654 -4.908 -3.943 1.00 0.00 C ATOM 679 O LEU A 45 -1.841 -5.902 -4.646 1.00 0.00 O ATOM 680 CB LEU A 45 -0.493 -2.747 -4.466 1.00 0.00 C ATOM 681 CG LEU A 45 -0.100 -1.957 -5.729 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.105 -2.587 -6.403 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.257 -1.804 -6.710 1.00 0.00 C ATOM 0 H LEU A 45 -2.525 -1.879 -3.395 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.145 -3.598 -5.557 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.528 -2.053 -3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.299 -3.465 -4.253 1.00 0.00 H new ATOM 0 HG LEU A 45 0.167 -0.952 -5.404 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.366 -2.013 -7.293 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.948 -2.589 -5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.868 -3.612 -6.689 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.923 -1.240 -7.581 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.599 -2.790 -7.026 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.077 -1.273 -6.226 1.00 0.00 H new ATOM 694 N LYS A 46 -1.298 -4.985 -2.665 1.00 0.00 N ATOM 695 CA LYS A 46 -1.103 -6.271 -2.006 1.00 0.00 C ATOM 696 C LYS A 46 -2.441 -6.989 -1.815 1.00 0.00 C ATOM 697 O LYS A 46 -2.575 -8.170 -2.123 1.00 0.00 O ATOM 698 CB LYS A 46 -0.372 -6.077 -0.663 1.00 0.00 C ATOM 699 CG LYS A 46 -0.859 -6.972 0.472 1.00 0.00 C ATOM 700 CD LYS A 46 -2.052 -6.360 1.190 1.00 0.00 C ATOM 701 CE LYS A 46 -2.343 -7.073 2.499 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.897 -6.147 3.525 1.00 0.00 N ATOM 0 H LYS A 46 -1.139 -4.174 -2.067 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.480 -6.900 -2.642 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.692 -6.257 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.478 -5.037 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.134 -7.949 0.074 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.049 -7.134 1.183 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.858 -5.305 1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.930 -6.409 0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.050 -7.883 2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.427 -7.527 2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.664 -6.621 4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.145 -5.877 4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.269 -5.295 3.059 1.00 0.00 H new ATOM 716 N ASN A 47 -3.436 -6.279 -1.308 1.00 0.00 N ATOM 717 CA ASN A 47 -4.746 -6.884 -1.091 1.00 0.00 C ATOM 718 C ASN A 47 -5.291 -7.457 -2.395 1.00 0.00 C ATOM 719 O ASN A 47 -6.070 -8.410 -2.388 1.00 0.00 O ATOM 720 CB ASN A 47 -5.723 -5.861 -0.511 1.00 0.00 C ATOM 721 CG ASN A 47 -6.945 -6.513 0.107 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.074 -6.583 1.330 1.00 0.00 O ATOM 723 ND2 ASN A 47 -7.849 -6.994 -0.736 1.00 0.00 N ATOM 0 H ASN A 47 -3.367 -5.297 -1.041 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.633 -7.697 -0.374 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.213 -5.263 0.244 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.039 -5.177 -1.299 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.692 -7.444 -0.378 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.701 -6.914 -1.742 1.00 0.00 H new ATOM 730 N GLU A 48 -4.858 -6.883 -3.513 1.00 0.00 N ATOM 731 CA GLU A 48 -5.287 -7.355 -4.823 1.00 0.00 C ATOM 732 C GLU A 48 -4.503 -8.603 -5.199 1.00 0.00 C ATOM 733 O GLU A 48 -5.046 -9.544 -5.779 1.00 0.00 O ATOM 734 CB GLU A 48 -5.091 -6.269 -5.883 1.00 0.00 C ATOM 735 CG GLU A 48 -5.479 -6.709 -7.286 1.00 0.00 C ATOM 736 CD GLU A 48 -5.424 -5.575 -8.290 1.00 0.00 C ATOM 737 OE1 GLU A 48 -5.368 -4.403 -7.861 1.00 0.00 O ATOM 738 OE2 GLU A 48 -5.439 -5.858 -9.506 1.00 0.00 O ATOM 0 H GLU A 48 -4.213 -6.093 -3.538 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.349 -7.596 -4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.682 -5.395 -5.609 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.046 -5.959 -5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.812 -7.508 -7.609 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.487 -7.123 -7.267 1.00 0.00 H new ATOM 745 N ILE A 49 -3.224 -8.614 -4.837 1.00 0.00 N ATOM 746 CA ILE A 49 -2.365 -9.759 -5.108 1.00 0.00 C ATOM 747 C ILE A 49 -2.877 -10.974 -4.346 1.00 0.00 C ATOM 748 O ILE A 49 -2.700 -12.116 -4.768 1.00 0.00 O ATOM 749 CB ILE A 49 -0.889 -9.480 -4.720 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.683 -9.513 -3.194 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.436 -8.143 -5.288 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.677 -10.002 -2.778 1.00 0.00 C ATOM 0 H ILE A 49 -2.761 -7.843 -4.356 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.394 -9.951 -6.181 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.279 -10.274 -5.151 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.837 -8.511 -2.794 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.442 -10.155 -2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.601 -7.961 -5.007 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.520 -8.162 -6.375 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.065 -7.347 -4.889 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.748 -9.998 -1.690 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.828 -11.016 -3.147 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.442 -9.347 -3.194 1.00 0.00 H new ATOM 764 N LEU A 50 -3.517 -10.698 -3.217 1.00 0.00 N ATOM 765 CA LEU A 50 -4.074 -11.732 -2.367 1.00 0.00 C ATOM 766 C LEU A 50 -5.396 -12.229 -2.933 1.00 0.00 C ATOM 767 O LEU A 50 -5.730 -13.408 -2.815 1.00 0.00 O ATOM 768 CB LEU A 50 -4.257 -11.179 -0.954 1.00 0.00 C ATOM 769 CG LEU A 50 -2.950 -10.924 -0.204 1.00 0.00 C ATOM 770 CD1 LEU A 50 -3.027 -9.620 0.575 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.623 -12.089 0.720 1.00 0.00 C ATOM 0 H LEU A 50 -3.662 -9.750 -2.868 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.390 -12.579 -2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.817 -10.246 -1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.862 -11.879 -0.378 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.146 -10.837 -0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.087 -9.455 1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.206 -8.795 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.843 -9.674 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.689 -11.887 1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.426 -12.214 1.446 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.519 -13.001 0.133 1.00 0.00 H new ATOM 783 N LYS A 51 -6.134 -11.328 -3.572 1.00 0.00 N ATOM 784 CA LYS A 51 -7.405 -11.689 -4.181 1.00 0.00 C ATOM 785 C LYS A 51 -7.182 -12.724 -5.282 1.00 0.00 C ATOM 786 O LYS A 51 -8.105 -13.435 -5.679 1.00 0.00 O ATOM 787 CB LYS A 51 -8.094 -10.450 -4.758 1.00 0.00 C ATOM 788 CG LYS A 51 -8.816 -9.614 -3.716 1.00 0.00 C ATOM 789 CD LYS A 51 -9.922 -8.778 -4.341 1.00 0.00 C ATOM 790 CE LYS A 51 -9.371 -7.517 -4.986 1.00 0.00 C ATOM 791 NZ LYS A 51 -10.320 -6.937 -5.975 1.00 0.00 N ATOM 0 H LYS A 51 -5.874 -10.348 -3.681 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.049 -12.119 -3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.349 -9.830 -5.257 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.809 -10.763 -5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.239 -10.268 -2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.103 -8.960 -3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.448 -9.370 -5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.651 -8.508 -3.577 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.156 -6.779 -4.213 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.427 -7.745 -5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.906 -6.079 -6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.506 -7.632 -6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.212 -6.695 -5.499 1.00 0.00 H new ATOM 805 N ALA A 52 -5.943 -12.802 -5.767 1.00 0.00 N ATOM 806 CA ALA A 52 -5.585 -13.746 -6.815 1.00 0.00 C ATOM 807 C ALA A 52 -4.124 -14.169 -6.695 1.00 0.00 C ATOM 808 O ALA A 52 -3.330 -13.969 -7.616 1.00 0.00 O ATOM 809 CB ALA A 52 -5.851 -13.137 -8.183 1.00 0.00 C ATOM 0 H ALA A 52 -5.170 -12.218 -5.446 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.204 -14.636 -6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.579 -13.853 -8.959 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.909 -12.890 -8.272 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.256 -12.231 -8.300 1.00 0.00 H new