USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= 0.0108 K(o=-13,f=-0.6) USER MOD Set 1.2: A 49 ASN : amide:sc= -12! K(o=-13!,f=-0.6) USER MOD Set 1.3: A 51 ASN : amide:sc= -1.27! K(o=-13!,f=-0.6) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -129:sc= -1.13 (180deg=-3.76!) USER MOD Single : A 12 ASN : amide:sc= -1.27 X(o=-1.3,f=-0.85) USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -0.175 (180deg=-0.832) USER MOD Single : A 19 THR OG1 : rot -8:sc= 0.362! USER MOD Single : A 20 SER OG : rot 180:sc= 0.00383 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= -0.957 (180deg=-1.67) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0579 X(o=-0.058,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.94 K(o=-1.9,f=-0.68!) USER MOD Single : A 48 TYR OH : rot 30:sc= -0.493 USER MOD Single : A 52 SER OG : rot -120:sc= -0.551 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc=-0.00461 (180deg=-0.00461) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 3.039 -0.495 4.556 1.00 0.00 N ATOM 55 CA TRP A 4 1.635 -0.492 4.059 1.00 0.00 C ATOM 56 C TRP A 4 1.550 0.443 2.852 1.00 0.00 C ATOM 57 O TRP A 4 2.478 1.170 2.560 1.00 0.00 O ATOM 58 CB TRP A 4 0.693 -0.007 5.162 1.00 0.00 C ATOM 59 CG TRP A 4 0.709 -0.989 6.289 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.707 -1.109 7.195 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.291 -1.989 6.646 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.386 -2.114 8.089 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.167 -2.689 7.796 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.542 -2.358 6.093 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.587 -3.718 8.377 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.302 -3.393 6.677 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.825 -4.071 7.816 1.00 0.00 C ATOM 0 HA TRP A 4 1.340 -1.501 3.770 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.004 0.976 5.516 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.319 0.100 4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.609 -0.515 7.216 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.979 -2.396 8.870 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.916 -1.844 5.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.218 -4.236 9.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.255 -3.667 6.249 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.412 -4.863 8.258 1.00 0.00 H new ATOM 78 N VAL A 5 0.453 0.425 2.138 1.00 0.00 N ATOM 79 CA VAL A 5 0.318 1.307 0.937 1.00 0.00 C ATOM 80 C VAL A 5 -1.099 1.882 0.873 1.00 0.00 C ATOM 81 O VAL A 5 -1.994 1.424 1.555 1.00 0.00 O ATOM 82 CB VAL A 5 0.595 0.477 -0.318 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.691 1.391 -1.539 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.912 -0.279 -0.148 1.00 0.00 C ATOM 0 H VAL A 5 -0.357 -0.163 2.335 1.00 0.00 H new ATOM 0 HA VAL A 5 1.030 2.130 1.002 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.221 -0.231 -0.463 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.888 0.791 -2.428 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.248 1.929 -1.666 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.502 2.105 -1.396 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.110 -0.871 -1.042 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.723 0.433 0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.843 -0.939 0.716 1.00 0.00 H new ATOM 94 N SER A 6 -1.302 2.888 0.054 1.00 0.00 N ATOM 95 CA SER A 6 -2.657 3.519 -0.076 1.00 0.00 C ATOM 96 C SER A 6 -3.204 3.244 -1.494 1.00 0.00 C ATOM 97 O SER A 6 -2.429 3.069 -2.412 1.00 0.00 O ATOM 98 CB SER A 6 -2.509 5.030 0.134 1.00 0.00 C ATOM 99 OG SER A 6 -2.438 5.305 1.526 1.00 0.00 O ATOM 0 H SER A 6 -0.580 3.303 -0.536 1.00 0.00 H new ATOM 0 HA SER A 6 -3.344 3.107 0.663 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.611 5.392 -0.366 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.355 5.555 -0.310 1.00 0.00 H new ATOM 0 HG SER A 6 -2.342 6.270 1.664 1.00 0.00 H new ATOM 105 N PRO A 7 -4.518 3.215 -1.655 1.00 0.00 N ATOM 106 CA PRO A 7 -5.124 2.967 -2.980 1.00 0.00 C ATOM 107 C PRO A 7 -4.548 3.935 -4.027 1.00 0.00 C ATOM 108 O PRO A 7 -4.184 3.538 -5.116 1.00 0.00 O ATOM 109 CB PRO A 7 -6.642 3.192 -2.775 1.00 0.00 C ATOM 110 CG PRO A 7 -6.872 3.469 -1.259 1.00 0.00 C ATOM 111 CD PRO A 7 -5.494 3.419 -0.562 1.00 0.00 C ATOM 0 HA PRO A 7 -4.915 1.963 -3.351 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.990 4.032 -3.376 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.206 2.316 -3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.340 4.443 -1.114 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.545 2.726 -0.831 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.292 4.343 -0.020 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.448 2.607 0.164 1.00 0.00 H new ATOM 119 N LYS A 8 -4.473 5.199 -3.709 1.00 0.00 N ATOM 120 CA LYS A 8 -3.932 6.182 -4.694 1.00 0.00 C ATOM 121 C LYS A 8 -2.499 5.800 -5.080 1.00 0.00 C ATOM 122 O LYS A 8 -2.030 6.125 -6.152 1.00 0.00 O ATOM 123 CB LYS A 8 -3.942 7.587 -4.084 1.00 0.00 C ATOM 124 CG LYS A 8 -3.391 7.534 -2.655 1.00 0.00 C ATOM 125 CD LYS A 8 -3.294 8.955 -2.069 1.00 0.00 C ATOM 126 CE LYS A 8 -1.974 9.616 -2.485 1.00 0.00 C ATOM 127 NZ LYS A 8 -0.831 8.772 -2.039 1.00 0.00 N ATOM 0 H LYS A 8 -4.761 5.593 -2.814 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.559 6.171 -5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.339 8.262 -4.692 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.957 7.984 -4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.039 6.919 -2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.407 7.064 -2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.134 9.556 -2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.360 8.912 -0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.945 9.744 -3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.899 10.610 -2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.150 9.359 -1.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.181 8.013 -1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.363 8.354 -2.869 1.00 0.00 H new ATOM 141 N GLU A 9 -1.799 5.109 -4.221 1.00 0.00 N ATOM 142 CA GLU A 9 -0.399 4.707 -4.552 1.00 0.00 C ATOM 143 C GLU A 9 -0.433 3.428 -5.392 1.00 0.00 C ATOM 144 O GLU A 9 0.464 3.157 -6.166 1.00 0.00 O ATOM 145 CB GLU A 9 0.382 4.453 -3.257 1.00 0.00 C ATOM 146 CG GLU A 9 0.802 5.788 -2.638 1.00 0.00 C ATOM 147 CD GLU A 9 1.429 5.541 -1.265 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.246 4.641 -1.161 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.079 6.255 -0.339 1.00 0.00 O ATOM 0 H GLU A 9 -2.134 4.806 -3.307 1.00 0.00 H new ATOM 0 HA GLU A 9 0.090 5.503 -5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.234 3.893 -2.554 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.262 3.845 -3.465 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.515 6.294 -3.289 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.063 6.444 -2.541 1.00 0.00 H new ATOM 156 N LEU A 10 -1.469 2.645 -5.252 1.00 0.00 N ATOM 157 CA LEU A 10 -1.572 1.388 -6.048 1.00 0.00 C ATOM 158 C LEU A 10 -2.121 1.724 -7.436 1.00 0.00 C ATOM 159 O LEU A 10 -1.926 0.993 -8.387 1.00 0.00 O ATOM 160 CB LEU A 10 -2.533 0.420 -5.350 1.00 0.00 C ATOM 161 CG LEU A 10 -1.993 0.040 -3.965 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.060 -0.763 -3.216 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.715 -0.807 -4.101 1.00 0.00 C ATOM 0 H LEU A 10 -2.250 2.822 -4.620 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.589 0.926 -6.136 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.516 0.881 -5.251 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.661 -0.477 -5.956 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.753 0.949 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.684 -1.037 -2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.960 -0.158 -3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.297 -1.666 -3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.344 -1.068 -3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.939 -1.718 -4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.045 -0.236 -4.633 1.00 0.00 H new ATOM 175 N ALA A 11 -2.819 2.822 -7.546 1.00 0.00 N ATOM 176 CA ALA A 11 -3.399 3.233 -8.858 1.00 0.00 C ATOM 177 C ALA A 11 -2.293 3.531 -9.884 1.00 0.00 C ATOM 178 O ALA A 11 -2.472 4.356 -10.758 1.00 0.00 O ATOM 179 CB ALA A 11 -4.254 4.486 -8.659 1.00 0.00 C ATOM 0 H ALA A 11 -3.014 3.459 -6.774 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.009 2.414 -9.238 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.680 4.791 -9.615 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.058 4.270 -7.955 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.634 5.291 -8.265 1.00 0.00 H new ATOM 185 N ASN A 12 -1.152 2.890 -9.795 1.00 0.00 N ATOM 186 CA ASN A 12 -0.059 3.175 -10.778 1.00 0.00 C ATOM 187 C ASN A 12 0.738 1.902 -11.085 1.00 0.00 C ATOM 188 O ASN A 12 1.547 1.880 -11.991 1.00 0.00 O ATOM 189 CB ASN A 12 0.882 4.231 -10.194 1.00 0.00 C ATOM 190 CG ASN A 12 0.078 5.475 -9.812 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.049 5.799 -8.648 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.477 6.192 -10.752 1.00 0.00 N ATOM 0 H ASN A 12 -0.931 2.187 -9.090 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.506 3.540 -11.703 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.394 3.833 -9.318 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.651 4.491 -10.922 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.016 7.023 -10.508 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.371 5.921 -11.730 1.00 0.00 H new ATOM 199 N LEU A 13 0.521 0.837 -10.359 1.00 0.00 N ATOM 200 CA LEU A 13 1.276 -0.415 -10.653 1.00 0.00 C ATOM 201 C LEU A 13 0.613 -1.101 -11.866 1.00 0.00 C ATOM 202 O LEU A 13 -0.584 -0.987 -12.030 1.00 0.00 O ATOM 203 CB LEU A 13 1.224 -1.342 -9.429 1.00 0.00 C ATOM 204 CG LEU A 13 1.569 -0.554 -8.156 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.770 -1.528 -6.991 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.860 0.248 -8.368 1.00 0.00 C ATOM 0 H LEU A 13 -0.139 0.780 -9.583 1.00 0.00 H new ATOM 0 HA LEU A 13 2.319 -0.191 -10.877 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.230 -1.780 -9.337 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.925 -2.166 -9.557 1.00 0.00 H new ATOM 0 HG LEU A 13 0.751 0.131 -7.931 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.015 -0.969 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.854 -2.096 -6.829 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.585 -2.213 -7.226 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.097 0.803 -7.460 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.678 -0.434 -8.600 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.724 0.945 -9.195 1.00 0.00 H new ATOM 218 N PRO A 14 1.382 -1.786 -12.698 1.00 0.00 N ATOM 219 CA PRO A 14 0.812 -2.457 -13.887 1.00 0.00 C ATOM 220 C PRO A 14 -0.250 -3.488 -13.475 1.00 0.00 C ATOM 221 O PRO A 14 -1.414 -3.361 -13.804 1.00 0.00 O ATOM 222 CB PRO A 14 2.019 -3.143 -14.576 1.00 0.00 C ATOM 223 CG PRO A 14 3.259 -2.930 -13.661 1.00 0.00 C ATOM 224 CD PRO A 14 2.844 -1.955 -12.538 1.00 0.00 C ATOM 0 HA PRO A 14 0.310 -1.756 -14.553 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.826 -4.206 -14.719 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.192 -2.714 -15.563 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.593 -3.879 -13.241 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.093 -2.523 -14.233 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.090 -2.357 -11.555 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.364 -1.002 -12.631 1.00 0.00 H new ATOM 232 N GLY A 15 0.149 -4.512 -12.775 1.00 0.00 N ATOM 233 CA GLY A 15 -0.818 -5.568 -12.352 1.00 0.00 C ATOM 234 C GLY A 15 -2.108 -4.930 -11.832 1.00 0.00 C ATOM 235 O GLY A 15 -3.192 -5.438 -12.042 1.00 0.00 O ATOM 0 H GLY A 15 1.111 -4.666 -12.474 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.042 -6.223 -13.194 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.372 -6.188 -11.575 1.00 0.00 H new ATOM 239 N LEU A 16 -2.003 -3.823 -11.149 1.00 0.00 N ATOM 240 CA LEU A 16 -3.223 -3.150 -10.605 1.00 0.00 C ATOM 241 C LEU A 16 -3.685 -2.064 -11.601 1.00 0.00 C ATOM 242 O LEU A 16 -2.861 -1.499 -12.290 1.00 0.00 O ATOM 243 CB LEU A 16 -2.859 -2.499 -9.266 1.00 0.00 C ATOM 244 CG LEU A 16 -2.030 -3.476 -8.427 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.754 -2.854 -7.058 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.807 -4.786 -8.244 1.00 0.00 C ATOM 0 H LEU A 16 -1.122 -3.352 -10.942 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.026 -3.872 -10.461 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.295 -1.582 -9.438 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.765 -2.220 -8.728 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.088 -3.683 -8.934 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.164 -3.545 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.202 -1.923 -7.186 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.699 -2.650 -6.554 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.215 -5.480 -7.647 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.749 -4.582 -7.736 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.009 -5.228 -9.219 1.00 0.00 H new ATOM 258 N PRO A 17 -4.977 -1.783 -11.665 1.00 0.00 N ATOM 259 CA PRO A 17 -5.483 -0.750 -12.589 1.00 0.00 C ATOM 260 C PRO A 17 -4.761 0.581 -12.332 1.00 0.00 C ATOM 261 O PRO A 17 -3.962 0.700 -11.423 1.00 0.00 O ATOM 262 CB PRO A 17 -6.998 -0.644 -12.286 1.00 0.00 C ATOM 263 CG PRO A 17 -7.320 -1.667 -11.159 1.00 0.00 C ATOM 264 CD PRO A 17 -6.021 -2.445 -10.850 1.00 0.00 C ATOM 0 HA PRO A 17 -5.308 -0.999 -13.636 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.257 0.367 -11.972 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.584 -0.860 -13.179 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.680 -1.154 -10.267 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.109 -2.349 -11.475 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.779 -2.403 -9.788 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.119 -3.498 -11.113 1.00 0.00 H new ATOM 272 N LYS A 18 -5.037 1.580 -13.128 1.00 0.00 N ATOM 273 CA LYS A 18 -4.373 2.907 -12.942 1.00 0.00 C ATOM 274 C LYS A 18 -5.290 3.833 -12.141 1.00 0.00 C ATOM 275 O LYS A 18 -5.021 5.008 -11.991 1.00 0.00 O ATOM 276 CB LYS A 18 -4.095 3.527 -14.314 1.00 0.00 C ATOM 277 CG LYS A 18 -3.553 2.450 -15.255 1.00 0.00 C ATOM 278 CD LYS A 18 -2.936 3.113 -16.488 1.00 0.00 C ATOM 279 CE LYS A 18 -2.361 2.038 -17.413 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.383 1.205 -16.660 1.00 0.00 N ATOM 0 H LYS A 18 -5.697 1.535 -13.904 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.436 2.773 -12.402 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.009 3.957 -14.723 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.375 4.340 -14.219 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.805 1.846 -14.741 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.356 1.776 -15.555 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.690 3.696 -17.016 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.151 3.806 -16.186 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.163 1.412 -17.803 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.874 2.503 -18.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.723 0.756 -17.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.851 1.806 -15.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.891 0.470 -16.127 1.00 0.00 H new ATOM 294 N THR A 19 -6.375 3.309 -11.627 1.00 0.00 N ATOM 295 CA THR A 19 -7.328 4.149 -10.833 1.00 0.00 C ATOM 296 C THR A 19 -7.711 3.409 -9.551 1.00 0.00 C ATOM 297 O THR A 19 -8.090 2.255 -9.578 1.00 0.00 O ATOM 298 CB THR A 19 -8.585 4.409 -11.665 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.429 3.266 -11.615 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.189 4.690 -13.116 1.00 0.00 C ATOM 0 H THR A 19 -6.644 2.330 -11.723 1.00 0.00 H new ATOM 0 HA THR A 19 -6.855 5.097 -10.578 1.00 0.00 H new ATOM 0 HB THR A 19 -9.116 5.271 -11.262 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.960 2.533 -11.164 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.085 4.875 -13.708 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.542 5.566 -13.153 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.658 3.829 -13.521 1.00 0.00 H new ATOM 308 N SER A 20 -7.616 4.065 -8.427 1.00 0.00 N ATOM 309 CA SER A 20 -7.974 3.403 -7.142 1.00 0.00 C ATOM 310 C SER A 20 -9.378 2.804 -7.253 1.00 0.00 C ATOM 311 O SER A 20 -9.692 1.814 -6.624 1.00 0.00 O ATOM 312 CB SER A 20 -7.945 4.435 -6.013 1.00 0.00 C ATOM 313 OG SER A 20 -8.565 5.635 -6.459 1.00 0.00 O ATOM 0 H SER A 20 -7.305 5.033 -8.344 1.00 0.00 H new ATOM 0 HA SER A 20 -7.257 2.610 -6.927 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.464 4.047 -5.137 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.916 4.633 -5.712 1.00 0.00 H new ATOM 0 HG SER A 20 -8.550 6.298 -5.738 1.00 0.00 H new ATOM 319 N ALA A 21 -10.225 3.395 -8.048 1.00 0.00 N ATOM 320 CA ALA A 21 -11.604 2.857 -8.196 1.00 0.00 C ATOM 321 C ALA A 21 -11.533 1.379 -8.580 1.00 0.00 C ATOM 322 O ALA A 21 -12.337 0.576 -8.153 1.00 0.00 O ATOM 323 CB ALA A 21 -12.342 3.633 -9.288 1.00 0.00 C ATOM 0 H ALA A 21 -10.021 4.227 -8.601 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.139 2.964 -7.252 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.352 3.238 -9.396 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.392 4.687 -9.015 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.809 3.528 -10.233 1.00 0.00 H new ATOM 329 N GLY A 22 -10.573 1.015 -9.383 1.00 0.00 N ATOM 330 CA GLY A 22 -10.444 -0.410 -9.796 1.00 0.00 C ATOM 331 C GLY A 22 -9.734 -1.197 -8.694 1.00 0.00 C ATOM 332 O GLY A 22 -10.033 -2.348 -8.447 1.00 0.00 O ATOM 0 H GLY A 22 -9.871 1.644 -9.772 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.429 -0.836 -9.985 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.883 -0.481 -10.728 1.00 0.00 H new ATOM 336 N VAL A 23 -8.793 -0.585 -8.027 1.00 0.00 N ATOM 337 CA VAL A 23 -8.065 -1.300 -6.942 1.00 0.00 C ATOM 338 C VAL A 23 -9.032 -1.611 -5.799 1.00 0.00 C ATOM 339 O VAL A 23 -9.162 -2.742 -5.375 1.00 0.00 O ATOM 340 CB VAL A 23 -6.928 -0.420 -6.423 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.123 -1.191 -5.376 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.012 -0.037 -7.586 1.00 0.00 C ATOM 0 H VAL A 23 -8.498 0.378 -8.187 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.653 -2.230 -7.333 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.343 0.481 -5.972 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.312 -0.564 -5.006 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.775 -1.468 -4.547 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.707 -2.092 -5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.200 0.591 -7.218 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.598 -0.940 -8.035 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.584 0.511 -8.334 1.00 0.00 H new ATOM 352 N ILE A 24 -9.713 -0.618 -5.296 1.00 0.00 N ATOM 353 CA ILE A 24 -10.670 -0.864 -4.183 1.00 0.00 C ATOM 354 C ILE A 24 -11.763 -1.821 -4.664 1.00 0.00 C ATOM 355 O ILE A 24 -12.119 -2.763 -3.984 1.00 0.00 O ATOM 356 CB ILE A 24 -11.286 0.467 -3.734 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.196 1.306 -3.049 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.433 0.202 -2.750 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.714 2.719 -2.719 1.00 0.00 C ATOM 0 H ILE A 24 -9.648 0.351 -5.608 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.150 -1.312 -3.337 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.681 1.004 -4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.872 0.811 -2.134 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.324 1.377 -3.699 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.868 1.150 -2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.198 -0.403 -3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -12.050 -0.330 -1.879 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.924 3.292 -2.235 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.015 3.220 -3.639 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.571 2.645 -2.049 1.00 0.00 H new ATOM 371 N TYR A 25 -12.295 -1.596 -5.835 1.00 0.00 N ATOM 372 CA TYR A 25 -13.355 -2.506 -6.351 1.00 0.00 C ATOM 373 C TYR A 25 -12.785 -3.921 -6.460 1.00 0.00 C ATOM 374 O TYR A 25 -13.431 -4.892 -6.119 1.00 0.00 O ATOM 375 CB TYR A 25 -13.818 -2.030 -7.731 1.00 0.00 C ATOM 376 CG TYR A 25 -14.788 -3.032 -8.312 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.154 -2.963 -7.980 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.324 -4.035 -9.185 1.00 0.00 C ATOM 379 CE1 TYR A 25 -17.057 -3.899 -8.521 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.227 -4.971 -9.725 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.594 -4.903 -9.393 1.00 0.00 C ATOM 382 OH TYR A 25 -17.479 -5.820 -9.923 1.00 0.00 O ATOM 0 H TYR A 25 -12.042 -0.825 -6.453 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.206 -2.502 -5.670 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.294 -1.053 -7.649 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.960 -1.912 -8.393 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.509 -2.193 -7.311 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.276 -4.086 -9.440 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -18.105 -3.847 -8.267 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.871 -5.741 -10.394 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.995 -6.443 -10.505 1.00 0.00 H new ATOM 392 N VAL A 26 -11.575 -4.040 -6.930 1.00 0.00 N ATOM 393 CA VAL A 26 -10.952 -5.386 -7.058 1.00 0.00 C ATOM 394 C VAL A 26 -10.540 -5.882 -5.669 1.00 0.00 C ATOM 395 O VAL A 26 -10.455 -7.068 -5.424 1.00 0.00 O ATOM 396 CB VAL A 26 -9.719 -5.290 -7.966 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.916 -6.593 -7.899 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.169 -5.049 -9.410 1.00 0.00 C ATOM 0 H VAL A 26 -10.990 -3.261 -7.232 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.664 -6.086 -7.495 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.092 -4.464 -7.630 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -8.043 -6.516 -8.547 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.593 -6.769 -6.873 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.541 -7.423 -8.230 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.294 -4.980 -10.057 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.799 -5.876 -9.738 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.734 -4.119 -9.464 1.00 0.00 H new ATOM 408 N ALA A 27 -10.290 -4.982 -4.758 1.00 0.00 N ATOM 409 CA ALA A 27 -9.892 -5.409 -3.388 1.00 0.00 C ATOM 410 C ALA A 27 -10.924 -6.400 -2.856 1.00 0.00 C ATOM 411 O ALA A 27 -10.611 -7.296 -2.101 1.00 0.00 O ATOM 412 CB ALA A 27 -9.828 -4.189 -2.467 1.00 0.00 C ATOM 0 H ALA A 27 -10.344 -3.974 -4.902 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.911 -5.882 -3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.537 -4.504 -1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.095 -3.480 -2.852 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.807 -3.712 -2.427 1.00 0.00 H new ATOM 418 N LYS A 28 -12.158 -6.249 -3.252 1.00 0.00 N ATOM 419 CA LYS A 28 -13.212 -7.187 -2.779 1.00 0.00 C ATOM 420 C LYS A 28 -13.001 -8.549 -3.442 1.00 0.00 C ATOM 421 O LYS A 28 -13.330 -9.580 -2.889 1.00 0.00 O ATOM 422 CB LYS A 28 -14.589 -6.635 -3.155 1.00 0.00 C ATOM 423 CG LYS A 28 -14.778 -5.253 -2.519 1.00 0.00 C ATOM 424 CD LYS A 28 -15.935 -4.523 -3.205 1.00 0.00 C ATOM 425 CE LYS A 28 -17.201 -5.376 -3.121 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.322 -5.954 -1.753 1.00 0.00 N ATOM 0 H LYS A 28 -12.481 -5.516 -3.883 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.154 -7.296 -1.696 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.680 -6.564 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.370 -7.314 -2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.982 -5.357 -1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.861 -4.671 -2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.103 -3.557 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.686 -4.325 -4.248 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -18.077 -4.769 -3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -17.164 -6.174 -3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.321 -6.160 -1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.769 -6.833 -1.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.961 -5.273 -1.055 1.00 0.00 H new ATOM 440 N LYS A 29 -12.448 -8.559 -4.625 1.00 0.00 N ATOM 441 CA LYS A 29 -12.207 -9.850 -5.328 1.00 0.00 C ATOM 442 C LYS A 29 -11.184 -10.673 -4.536 1.00 0.00 C ATOM 443 O LYS A 29 -10.923 -11.819 -4.840 1.00 0.00 O ATOM 444 CB LYS A 29 -11.669 -9.567 -6.737 1.00 0.00 C ATOM 445 CG LYS A 29 -11.867 -10.799 -7.626 1.00 0.00 C ATOM 446 CD LYS A 29 -11.131 -10.595 -8.951 1.00 0.00 C ATOM 447 CE LYS A 29 -11.403 -11.781 -9.876 1.00 0.00 C ATOM 448 NZ LYS A 29 -10.695 -11.575 -11.171 1.00 0.00 N ATOM 0 H LYS A 29 -12.153 -7.727 -5.135 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.139 -10.410 -5.405 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.186 -8.710 -7.168 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.611 -9.310 -6.687 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.490 -11.689 -7.122 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.929 -10.962 -7.809 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.461 -9.669 -9.423 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.060 -10.498 -8.773 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.065 -12.706 -9.408 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.475 -11.884 -10.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.880 -12.382 -11.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.038 -10.701 -11.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.672 -11.498 -10.999 1.00 0.00 H new ATOM 462 N GLN A 30 -10.607 -10.091 -3.518 1.00 0.00 N ATOM 463 CA GLN A 30 -9.601 -10.825 -2.696 1.00 0.00 C ATOM 464 C GLN A 30 -9.639 -10.281 -1.267 1.00 0.00 C ATOM 465 O GLN A 30 -9.994 -10.978 -0.335 1.00 0.00 O ATOM 466 CB GLN A 30 -8.204 -10.612 -3.286 1.00 0.00 C ATOM 467 CG GLN A 30 -8.136 -11.250 -4.675 1.00 0.00 C ATOM 468 CD GLN A 30 -6.679 -11.307 -5.140 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.987 -12.274 -4.891 1.00 0.00 O ATOM 470 NE2 GLN A 30 -6.182 -10.304 -5.810 1.00 0.00 N ATOM 0 H GLN A 30 -10.791 -9.133 -3.219 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.831 -11.890 -2.694 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.984 -9.547 -3.352 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.451 -11.053 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.559 -12.254 -4.647 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.732 -10.673 -5.382 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.763 -9.492 -6.019 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.212 -10.332 -6.125 1.00 0.00 H new ATOM 479 N GLY A 31 -9.292 -9.034 -1.087 1.00 0.00 N ATOM 480 CA GLY A 31 -9.322 -8.428 0.280 1.00 0.00 C ATOM 481 C GLY A 31 -7.932 -8.487 0.917 1.00 0.00 C ATOM 482 O GLY A 31 -7.750 -9.067 1.969 1.00 0.00 O ATOM 0 H GLY A 31 -8.988 -8.405 -1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.658 -7.393 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.039 -8.960 0.905 1.00 0.00 H new ATOM 486 N TRP A 32 -6.952 -7.884 0.302 1.00 0.00 N ATOM 487 CA TRP A 32 -5.587 -7.906 0.897 1.00 0.00 C ATOM 488 C TRP A 32 -5.652 -7.308 2.304 1.00 0.00 C ATOM 489 O TRP A 32 -6.414 -6.399 2.566 1.00 0.00 O ATOM 490 CB TRP A 32 -4.629 -7.076 0.039 1.00 0.00 C ATOM 491 CG TRP A 32 -4.808 -7.417 -1.404 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.673 -8.653 -1.935 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.110 -6.524 -2.514 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.898 -8.583 -3.300 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.166 -7.292 -3.707 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.346 -5.133 -2.600 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.447 -6.700 -4.946 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.627 -4.532 -3.845 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.676 -5.315 -5.015 1.00 0.00 C ATOM 0 H TRP A 32 -7.037 -7.380 -0.581 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.226 -8.933 0.941 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.815 -6.014 0.196 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.599 -7.267 0.341 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.429 -9.549 -1.384 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.869 -9.387 -3.927 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.311 -4.527 -1.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.487 -7.303 -5.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.805 -3.468 -3.901 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.890 -4.850 -5.966 1.00 0.00 H new ATOM 510 N GLN A 33 -4.860 -7.808 3.215 1.00 0.00 N ATOM 511 CA GLN A 33 -4.883 -7.263 4.603 1.00 0.00 C ATOM 512 C GLN A 33 -4.828 -5.733 4.551 1.00 0.00 C ATOM 513 O GLN A 33 -3.766 -5.145 4.504 1.00 0.00 O ATOM 514 CB GLN A 33 -3.674 -7.792 5.378 1.00 0.00 C ATOM 515 CG GLN A 33 -3.801 -7.401 6.852 1.00 0.00 C ATOM 516 CD GLN A 33 -2.653 -8.025 7.648 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.878 -8.791 8.563 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.421 -7.728 7.335 1.00 0.00 N ATOM 0 H GLN A 33 -4.199 -8.569 3.058 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.800 -7.576 5.102 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.613 -8.876 5.282 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.754 -7.383 4.960 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.780 -6.316 6.954 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.758 -7.740 7.248 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.231 -7.085 6.567 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.648 -8.139 7.859 1.00 0.00 H new ATOM 527 N ASN A 34 -5.968 -5.086 4.552 1.00 0.00 N ATOM 528 CA ASN A 34 -6.001 -3.589 4.496 1.00 0.00 C ATOM 529 C ASN A 34 -6.321 -3.023 5.885 1.00 0.00 C ATOM 530 O ASN A 34 -7.368 -3.282 6.445 1.00 0.00 O ATOM 531 CB ASN A 34 -7.087 -3.148 3.504 1.00 0.00 C ATOM 532 CG ASN A 34 -8.310 -4.055 3.651 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.429 -5.050 2.964 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.232 -3.751 4.523 1.00 0.00 N ATOM 0 H ASN A 34 -6.884 -5.533 4.589 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.029 -3.216 4.173 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.366 -2.111 3.690 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.705 -3.197 2.484 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.052 -4.349 4.628 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.133 -2.916 5.100 1.00 0.00 H new ATOM 541 N ARG A 35 -5.432 -2.240 6.437 1.00 0.00 N ATOM 542 CA ARG A 35 -5.686 -1.642 7.783 1.00 0.00 C ATOM 543 C ARG A 35 -6.433 -0.316 7.611 1.00 0.00 C ATOM 544 O ARG A 35 -6.225 0.404 6.657 1.00 0.00 O ATOM 545 CB ARG A 35 -4.351 -1.389 8.491 1.00 0.00 C ATOM 546 CG ARG A 35 -4.602 -0.913 9.930 1.00 0.00 C ATOM 547 CD ARG A 35 -3.266 -0.529 10.610 1.00 0.00 C ATOM 548 NE ARG A 35 -3.213 -1.096 11.997 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.223 -0.983 12.819 1.00 0.00 C ATOM 550 NH1 ARG A 35 -5.273 -0.283 12.487 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.168 -1.548 13.994 1.00 0.00 N ATOM 0 H ARG A 35 -4.539 -1.988 6.014 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.287 -2.327 8.381 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.756 -2.302 8.500 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.777 -0.639 7.946 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.275 -0.055 9.924 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.095 -1.701 10.500 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.429 -0.905 10.023 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.167 0.556 10.648 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.370 -1.581 12.306 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.310 0.181 11.580 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.057 -0.200 13.135 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.339 -2.075 14.268 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.954 -1.462 14.638 1.00 0.00 H new ATOM 723 N GLU A 47 -6.006 1.191 4.000 1.00 0.00 N ATOM 724 CA GLU A 47 -4.585 1.018 3.588 1.00 0.00 C ATOM 725 C GLU A 47 -4.407 -0.390 3.015 1.00 0.00 C ATOM 726 O GLU A 47 -5.320 -1.188 3.026 1.00 0.00 O ATOM 727 CB GLU A 47 -3.673 1.197 4.808 1.00 0.00 C ATOM 728 CG GLU A 47 -3.498 2.689 5.106 1.00 0.00 C ATOM 729 CD GLU A 47 -2.780 2.863 6.445 1.00 0.00 C ATOM 730 OE1 GLU A 47 -3.277 2.346 7.432 1.00 0.00 O ATOM 731 OE2 GLU A 47 -1.746 3.510 6.460 1.00 0.00 O ATOM 0 HA GLU A 47 -4.322 1.760 2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.103 0.691 5.673 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.703 0.737 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.925 3.165 4.310 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.470 3.181 5.136 1.00 0.00 H new ATOM 738 N TYR A 48 -3.238 -0.700 2.512 1.00 0.00 N ATOM 739 CA TYR A 48 -2.992 -2.061 1.933 1.00 0.00 C ATOM 740 C TYR A 48 -1.637 -2.586 2.412 1.00 0.00 C ATOM 741 O TYR A 48 -0.627 -1.924 2.293 1.00 0.00 O ATOM 742 CB TYR A 48 -2.993 -1.969 0.407 1.00 0.00 C ATOM 743 CG TYR A 48 -4.387 -1.634 -0.071 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.415 -2.590 0.040 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.660 -0.368 -0.625 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.715 -2.281 -0.403 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.960 -0.059 -1.068 1.00 0.00 C ATOM 748 CZ TYR A 48 -6.987 -1.016 -0.957 1.00 0.00 C ATOM 749 OH TYR A 48 -8.261 -0.713 -1.390 1.00 0.00 O ATOM 0 H TYR A 48 -2.439 -0.067 2.476 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.778 -2.742 2.259 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.289 -1.205 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.665 -2.914 -0.026 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.206 -3.561 0.465 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.872 0.366 -0.710 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.503 -3.014 -0.318 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.170 0.912 -1.493 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.915 -1.209 -0.855 1.00 0.00 H new ATOM 759 N ASN A 49 -1.604 -3.776 2.946 1.00 0.00 N ATOM 760 CA ASN A 49 -0.310 -4.339 3.423 1.00 0.00 C ATOM 761 C ASN A 49 0.511 -4.790 2.212 1.00 0.00 C ATOM 762 O ASN A 49 0.121 -5.675 1.476 1.00 0.00 O ATOM 763 CB ASN A 49 -0.586 -5.534 4.340 1.00 0.00 C ATOM 764 CG ASN A 49 0.716 -5.984 5.004 1.00 0.00 C ATOM 765 OD1 ASN A 49 0.819 -6.003 6.215 1.00 0.00 O ATOM 766 ND2 ASN A 49 1.723 -6.350 4.260 1.00 0.00 N ATOM 0 H ASN A 49 -2.415 -4.381 3.072 1.00 0.00 H new ATOM 0 HA ASN A 49 0.246 -3.583 3.978 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.318 -5.260 5.100 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.015 -6.355 3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 49 2.595 -6.652 4.695 1.00 0.00 H new ATOM 0 HD22 ASN A 49 1.638 -6.335 3.244 1.00 0.00 H new ATOM 773 N ALA A 50 1.640 -4.172 1.991 1.00 0.00 N ATOM 774 CA ALA A 50 2.487 -4.540 0.820 1.00 0.00 C ATOM 775 C ALA A 50 2.770 -6.045 0.811 1.00 0.00 C ATOM 776 O ALA A 50 2.857 -6.658 -0.233 1.00 0.00 O ATOM 777 CB ALA A 50 3.812 -3.779 0.897 1.00 0.00 C ATOM 0 H ALA A 50 2.014 -3.424 2.575 1.00 0.00 H new ATOM 0 HA ALA A 50 1.955 -4.277 -0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.435 -4.045 0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.617 -2.707 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.330 -4.042 1.819 1.00 0.00 H new ATOM 783 N ASN A 51 2.926 -6.644 1.958 1.00 0.00 N ATOM 784 CA ASN A 51 3.218 -8.106 1.999 1.00 0.00 C ATOM 785 C ASN A 51 1.987 -8.899 1.550 1.00 0.00 C ATOM 786 O ASN A 51 2.079 -10.063 1.214 1.00 0.00 O ATOM 787 CB ASN A 51 3.591 -8.510 3.427 1.00 0.00 C ATOM 788 CG ASN A 51 4.566 -7.485 4.010 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.469 -7.126 5.167 1.00 0.00 O ATOM 790 ND2 ASN A 51 5.507 -6.995 3.251 1.00 0.00 N ATOM 0 H ASN A 51 2.864 -6.187 2.868 1.00 0.00 H new ATOM 0 HA ASN A 51 4.048 -8.324 1.327 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.695 -8.568 4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.045 -9.501 3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.162 -6.310 3.629 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.588 -7.297 2.280 1.00 0.00 H new ATOM 797 N SER A 52 0.835 -8.284 1.544 1.00 0.00 N ATOM 798 CA SER A 52 -0.402 -9.008 1.119 1.00 0.00 C ATOM 799 C SER A 52 -0.599 -8.855 -0.395 1.00 0.00 C ATOM 800 O SER A 52 -1.298 -9.629 -1.018 1.00 0.00 O ATOM 801 CB SER A 52 -1.605 -8.426 1.856 1.00 0.00 C ATOM 802 OG SER A 52 -1.426 -8.604 3.256 1.00 0.00 O ATOM 0 H SER A 52 0.695 -7.311 1.815 1.00 0.00 H new ATOM 0 HA SER A 52 -0.304 -10.067 1.360 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.712 -7.367 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.521 -8.919 1.529 1.00 0.00 H new ATOM 0 HG SER A 52 -2.160 -9.145 3.613 1.00 0.00 H new ATOM 808 N LEU A 53 0.011 -7.865 -0.992 1.00 0.00 N ATOM 809 CA LEU A 53 -0.143 -7.672 -2.465 1.00 0.00 C ATOM 810 C LEU A 53 0.551 -8.838 -3.199 1.00 0.00 C ATOM 811 O LEU A 53 1.525 -9.361 -2.695 1.00 0.00 O ATOM 812 CB LEU A 53 0.524 -6.350 -2.866 1.00 0.00 C ATOM 813 CG LEU A 53 -0.074 -5.190 -2.060 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.598 -3.885 -2.496 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.590 -5.096 -2.310 1.00 0.00 C ATOM 0 H LEU A 53 0.608 -7.183 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.200 -7.647 -2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.598 -6.408 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.384 -6.172 -3.932 1.00 0.00 H new ATOM 0 HG LEU A 53 0.097 -5.362 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.180 -3.053 -1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.670 -3.948 -2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.423 -3.723 -3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.003 -4.269 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.774 -4.926 -3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.068 -6.027 -2.004 1.00 0.00 H new ATOM 827 N PRO A 54 0.057 -9.223 -4.368 1.00 0.00 N ATOM 828 CA PRO A 54 0.680 -10.326 -5.127 1.00 0.00 C ATOM 829 C PRO A 54 2.158 -10.005 -5.395 1.00 0.00 C ATOM 830 O PRO A 54 2.767 -9.214 -4.704 1.00 0.00 O ATOM 831 CB PRO A 54 -0.128 -10.414 -6.445 1.00 0.00 C ATOM 832 CG PRO A 54 -1.209 -9.297 -6.406 1.00 0.00 C ATOM 833 CD PRO A 54 -1.127 -8.618 -5.020 1.00 0.00 C ATOM 0 HA PRO A 54 0.660 -11.273 -4.588 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.528 -10.283 -7.306 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.593 -11.395 -6.545 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.037 -8.570 -7.200 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.201 -9.718 -6.568 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -1.017 -7.538 -5.115 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.032 -8.796 -4.439 1.00 0.00 H new ATOM 841 N VAL A 55 2.736 -10.618 -6.394 1.00 0.00 N ATOM 842 CA VAL A 55 4.174 -10.359 -6.713 1.00 0.00 C ATOM 843 C VAL A 55 4.277 -9.274 -7.786 1.00 0.00 C ATOM 844 O VAL A 55 5.174 -8.454 -7.770 1.00 0.00 O ATOM 845 CB VAL A 55 4.809 -11.644 -7.240 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.314 -11.436 -7.417 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.564 -12.780 -6.246 1.00 0.00 C ATOM 0 H VAL A 55 2.273 -11.290 -7.006 1.00 0.00 H new ATOM 0 HA VAL A 55 4.691 -10.029 -5.812 1.00 0.00 H new ATOM 0 HB VAL A 55 4.363 -11.900 -8.201 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.766 -12.354 -7.793 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.489 -10.628 -8.127 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.761 -11.178 -6.457 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.017 -13.697 -6.622 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.008 -12.524 -5.284 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.492 -12.930 -6.122 1.00 0.00 H new ATOM 857 N GLU A 56 3.369 -9.265 -8.724 1.00 0.00 N ATOM 858 CA GLU A 56 3.422 -8.238 -9.801 1.00 0.00 C ATOM 859 C GLU A 56 3.375 -6.841 -9.179 1.00 0.00 C ATOM 860 O GLU A 56 4.047 -5.931 -9.624 1.00 0.00 O ATOM 861 CB GLU A 56 2.226 -8.420 -10.738 1.00 0.00 C ATOM 862 CG GLU A 56 2.291 -9.803 -11.388 1.00 0.00 C ATOM 863 CD GLU A 56 1.164 -9.941 -12.413 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.111 -9.368 -12.187 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.374 -10.616 -13.408 1.00 0.00 O ATOM 0 H GLU A 56 2.594 -9.924 -8.790 1.00 0.00 H new ATOM 0 HA GLU A 56 4.347 -8.352 -10.366 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.295 -8.312 -10.181 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.231 -7.646 -11.505 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.257 -9.943 -11.873 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.201 -10.578 -10.627 1.00 0.00 H new ATOM 872 N ALA A 57 2.589 -6.663 -8.153 1.00 0.00 N ATOM 873 CA ALA A 57 2.504 -5.323 -7.506 1.00 0.00 C ATOM 874 C ALA A 57 3.684 -5.143 -6.550 1.00 0.00 C ATOM 875 O ALA A 57 4.227 -4.066 -6.414 1.00 0.00 O ATOM 876 CB ALA A 57 1.193 -5.218 -6.725 1.00 0.00 C ATOM 0 H ALA A 57 2.003 -7.386 -7.735 1.00 0.00 H new ATOM 0 HA ALA A 57 2.535 -4.547 -8.270 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.129 -4.238 -6.251 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.352 -5.347 -7.407 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.162 -5.994 -5.960 1.00 0.00 H new ATOM 882 N LYS A 58 4.085 -6.192 -5.888 1.00 0.00 N ATOM 883 CA LYS A 58 5.230 -6.084 -4.941 1.00 0.00 C ATOM 884 C LYS A 58 6.456 -5.541 -5.678 1.00 0.00 C ATOM 885 O LYS A 58 7.175 -4.703 -5.175 1.00 0.00 O ATOM 886 CB LYS A 58 5.559 -7.471 -4.379 1.00 0.00 C ATOM 887 CG LYS A 58 6.531 -7.347 -3.187 1.00 0.00 C ATOM 888 CD LYS A 58 5.741 -7.165 -1.879 1.00 0.00 C ATOM 889 CE LYS A 58 5.222 -8.526 -1.370 1.00 0.00 C ATOM 890 NZ LYS A 58 6.107 -9.013 -0.275 1.00 0.00 N ATOM 0 H LYS A 58 3.669 -7.120 -5.962 1.00 0.00 H new ATOM 0 HA LYS A 58 4.962 -5.409 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.643 -7.969 -4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.004 -8.091 -5.158 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.156 -8.238 -3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 58 7.199 -6.499 -3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.378 -6.706 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.903 -6.488 -2.044 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.199 -8.426 -1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.202 -9.249 -2.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.759 -9.930 0.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.076 -9.123 -0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.104 -8.326 0.506 1.00 0.00 H new ATOM 904 N ALA A 59 6.704 -6.024 -6.866 1.00 0.00 N ATOM 905 CA ALA A 59 7.889 -5.549 -7.636 1.00 0.00 C ATOM 906 C ALA A 59 7.703 -4.085 -8.037 1.00 0.00 C ATOM 907 O ALA A 59 8.506 -3.236 -7.705 1.00 0.00 O ATOM 908 CB ALA A 59 8.051 -6.403 -8.895 1.00 0.00 C ATOM 0 H ALA A 59 6.136 -6.728 -7.337 1.00 0.00 H new ATOM 0 HA ALA A 59 8.778 -5.637 -7.012 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.917 -6.058 -9.460 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.195 -7.446 -8.611 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.157 -6.315 -9.512 1.00 0.00 H new ATOM 914 N ALA A 60 6.656 -3.782 -8.753 1.00 0.00 N ATOM 915 CA ALA A 60 6.432 -2.372 -9.183 1.00 0.00 C ATOM 916 C ALA A 60 6.231 -1.483 -7.955 1.00 0.00 C ATOM 917 O ALA A 60 6.445 -0.288 -8.002 1.00 0.00 O ATOM 918 CB ALA A 60 5.186 -2.304 -10.066 1.00 0.00 C ATOM 0 H ALA A 60 5.947 -4.448 -9.059 1.00 0.00 H new ATOM 0 HA ALA A 60 7.300 -2.023 -9.743 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.020 -1.274 -10.382 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.327 -2.935 -10.944 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.321 -2.655 -9.503 1.00 0.00 H new ATOM 924 N LEU A 61 5.821 -2.053 -6.858 1.00 0.00 N ATOM 925 CA LEU A 61 5.607 -1.235 -5.632 1.00 0.00 C ATOM 926 C LEU A 61 6.940 -0.630 -5.183 1.00 0.00 C ATOM 927 O LEU A 61 7.208 0.536 -5.393 1.00 0.00 O ATOM 928 CB LEU A 61 5.038 -2.127 -4.519 1.00 0.00 C ATOM 929 CG LEU A 61 5.056 -1.387 -3.174 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.416 -0.002 -3.330 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.266 -2.199 -2.148 1.00 0.00 C ATOM 0 H LEU A 61 5.625 -3.049 -6.756 1.00 0.00 H new ATOM 0 HA LEU A 61 4.903 -0.431 -5.845 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.018 -2.420 -4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.624 -3.043 -4.444 1.00 0.00 H new ATOM 0 HG LEU A 61 6.087 -1.267 -2.840 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.433 0.517 -2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.975 0.577 -4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.385 -0.113 -3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.274 -1.680 -1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.237 -2.315 -2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 61 4.723 -3.182 -2.032 1.00 0.00 H new