USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ 168:sc= 1.19 (180deg=0.132) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0.463 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.135 (180deg=-0.135) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 80:sc= 1.27 USER MOD Single : A 16 SER OG : rot -120:sc= 1.25 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -170:sc= -0.0266 USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 1.25 (180deg=1.2) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.0322 F(o=-1.9!,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.690 4.808 -2.087 1.00 0.00 N ATOM 2 CA GLY A 1 8.418 6.082 -1.449 1.00 0.00 C ATOM 3 C GLY A 1 7.107 6.719 -1.881 1.00 0.00 C ATOM 4 O GLY A 1 6.505 7.475 -1.118 1.00 0.00 O ATOM 0 H2 GLY A 1 9.598 4.435 -1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.403 5.940 -0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.235 6.769 -1.669 1.00 0.00 H new ATOM 8 N ILE A 2 6.661 6.431 -3.096 1.00 0.00 N ATOM 9 CA ILE A 2 5.420 7.006 -3.604 1.00 0.00 C ATOM 10 C ILE A 2 4.256 6.050 -3.385 1.00 0.00 C ATOM 11 O ILE A 2 4.315 4.898 -3.803 1.00 0.00 O ATOM 12 CB ILE A 2 5.535 7.341 -5.110 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.694 8.314 -5.356 1.00 0.00 C ATOM 14 CG2 ILE A 2 4.229 7.921 -5.641 1.00 0.00 C ATOM 15 CD1 ILE A 2 6.553 9.636 -4.627 1.00 0.00 C ATOM 0 H ILE A 2 7.136 5.806 -3.747 1.00 0.00 H new ATOM 0 HA ILE A 2 5.237 7.928 -3.053 1.00 0.00 H new ATOM 0 HB ILE A 2 5.738 6.415 -5.649 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.626 7.839 -5.049 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.772 8.507 -6.426 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.336 8.148 -6.702 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.427 7.196 -5.504 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.989 8.835 -5.097 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.412 10.269 -4.852 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.640 10.135 -4.951 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.506 9.456 -3.553 1.00 0.00 H new ATOM 27 N PRO A 3 3.181 6.505 -2.720 1.00 0.00 N ATOM 28 CA PRO A 3 2.011 5.668 -2.454 1.00 0.00 C ATOM 29 C PRO A 3 1.401 5.104 -3.722 1.00 0.00 C ATOM 30 O PRO A 3 1.148 5.828 -4.683 1.00 0.00 O ATOM 31 CB PRO A 3 1.022 6.616 -1.782 1.00 0.00 C ATOM 32 CG PRO A 3 1.869 7.685 -1.208 1.00 0.00 C ATOM 33 CD PRO A 3 3.015 7.859 -2.168 1.00 0.00 C ATOM 0 HA PRO A 3 2.275 4.803 -1.845 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.307 7.018 -2.500 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.446 6.107 -1.009 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.307 8.612 -1.098 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.228 7.410 -0.216 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.785 8.588 -2.945 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.917 8.204 -1.663 1.00 0.00 H new ATOM 41 N CYS A 4 1.154 3.808 -3.703 1.00 0.00 N ATOM 42 CA CYS A 4 0.559 3.121 -4.832 1.00 0.00 C ATOM 43 C CYS A 4 -0.918 3.477 -4.950 1.00 0.00 C ATOM 44 O CYS A 4 -1.572 3.150 -5.937 1.00 0.00 O ATOM 45 CB CYS A 4 0.723 1.614 -4.667 1.00 0.00 C ATOM 46 SG CYS A 4 2.457 1.086 -4.521 1.00 0.00 S ATOM 0 H CYS A 4 1.360 3.204 -2.907 1.00 0.00 H new ATOM 0 HA CYS A 4 1.067 3.437 -5.743 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.177 1.292 -3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.269 1.111 -5.521 1.00 0.00 H new ATOM 51 N GLY A 5 -1.439 4.142 -3.924 1.00 0.00 N ATOM 52 CA GLY A 5 -2.833 4.524 -3.923 1.00 0.00 C ATOM 53 C GLY A 5 -3.670 3.598 -3.070 1.00 0.00 C ATOM 54 O GLY A 5 -4.641 4.025 -2.448 1.00 0.00 O ATOM 0 H GLY A 5 -0.917 4.422 -3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.930 5.545 -3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.212 4.518 -4.945 1.00 0.00 H new ATOM 58 N GLU A 6 -3.287 2.328 -3.027 1.00 0.00 N ATOM 59 CA GLU A 6 -4.002 1.353 -2.237 1.00 0.00 C ATOM 60 C GLU A 6 -3.690 1.538 -0.770 1.00 0.00 C ATOM 61 O GLU A 6 -2.553 1.826 -0.383 1.00 0.00 O ATOM 62 CB GLU A 6 -3.658 -0.066 -2.659 1.00 0.00 C ATOM 63 CG GLU A 6 -4.160 -0.441 -4.038 1.00 0.00 C ATOM 64 CD GLU A 6 -3.861 -1.888 -4.381 1.00 0.00 C ATOM 65 OE1 GLU A 6 -4.402 -2.784 -3.706 1.00 0.00 O ATOM 66 OE2 GLU A 6 -3.064 -2.134 -5.305 1.00 0.00 O ATOM 0 H GLU A 6 -2.483 1.956 -3.533 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.068 1.509 -2.405 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.575 -0.189 -2.633 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.076 -0.761 -1.931 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.235 -0.271 -4.090 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.698 0.210 -4.781 1.00 0.00 H new ATOM 73 N SER A 7 -4.706 1.369 0.032 1.00 0.00 N ATOM 74 CA SER A 7 -4.580 1.508 1.468 1.00 0.00 C ATOM 75 C SER A 7 -4.860 0.179 2.157 1.00 0.00 C ATOM 76 O SER A 7 -5.874 -0.467 1.899 1.00 0.00 O ATOM 77 CB SER A 7 -5.546 2.573 1.971 1.00 0.00 C ATOM 78 OG SER A 7 -5.524 3.716 1.130 1.00 0.00 O ATOM 0 H SER A 7 -5.646 1.131 -0.285 1.00 0.00 H new ATOM 0 HA SER A 7 -3.560 1.812 1.703 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.556 2.164 2.009 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.279 2.860 2.988 1.00 0.00 H new ATOM 0 HG SER A 7 -6.153 4.385 1.471 1.00 0.00 H new ATOM 84 N CYS A 8 -3.967 -0.206 3.047 1.00 0.00 N ATOM 85 CA CYS A 8 -4.104 -1.444 3.800 1.00 0.00 C ATOM 86 C CYS A 8 -4.754 -1.165 5.150 1.00 0.00 C ATOM 87 O CYS A 8 -4.274 -1.603 6.196 1.00 0.00 O ATOM 88 CB CYS A 8 -2.734 -2.109 3.970 1.00 0.00 C ATOM 89 SG CYS A 8 -1.349 -0.925 4.070 1.00 0.00 S ATOM 0 H CYS A 8 -3.127 0.327 3.271 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.748 -2.131 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.746 -2.718 4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.562 -2.785 3.133 1.00 0.00 H new ATOM 94 N VAL A 9 -5.851 -0.417 5.112 1.00 0.00 N ATOM 95 CA VAL A 9 -6.581 -0.058 6.319 1.00 0.00 C ATOM 96 C VAL A 9 -7.180 -1.299 6.971 1.00 0.00 C ATOM 97 O VAL A 9 -7.158 -1.444 8.197 1.00 0.00 O ATOM 98 CB VAL A 9 -7.703 0.961 6.020 1.00 0.00 C ATOM 99 CG1 VAL A 9 -8.374 1.424 7.305 1.00 0.00 C ATOM 100 CG2 VAL A 9 -7.154 2.150 5.247 1.00 0.00 C ATOM 0 H VAL A 9 -6.255 -0.046 4.252 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.870 0.404 7.004 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.454 0.465 5.405 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.160 2.141 7.067 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.808 0.566 7.818 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.635 1.897 7.951 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.959 2.856 5.046 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.379 2.641 5.836 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.729 1.806 4.304 1.00 0.00 H new ATOM 110 N TRP A 10 -7.707 -2.191 6.144 1.00 0.00 N ATOM 111 CA TRP A 10 -8.307 -3.422 6.619 1.00 0.00 C ATOM 112 C TRP A 10 -7.801 -4.607 5.804 1.00 0.00 C ATOM 113 O TRP A 10 -7.412 -5.634 6.353 1.00 0.00 O ATOM 114 CB TRP A 10 -9.829 -3.343 6.511 1.00 0.00 C ATOM 115 CG TRP A 10 -10.444 -2.247 7.329 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.949 -1.065 6.868 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.606 -2.226 8.751 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.423 -0.315 7.917 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.225 -1.006 9.082 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.293 -3.122 9.775 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.534 -0.660 10.394 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.600 -2.778 11.078 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.217 -1.556 11.377 1.00 0.00 C ATOM 0 H TRP A 10 -7.729 -2.079 5.130 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.027 -3.560 7.663 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.101 -3.198 5.466 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.255 -4.297 6.822 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.972 -0.764 5.831 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.853 0.607 7.840 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.819 -4.067 9.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.007 0.282 10.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.360 -3.462 11.879 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.447 -1.317 12.405 1.00 0.00 H new ATOM 134 N ILE A 11 -7.812 -4.449 4.488 1.00 0.00 N ATOM 135 CA ILE A 11 -7.363 -5.495 3.584 1.00 0.00 C ATOM 136 C ILE A 11 -6.055 -5.074 2.908 1.00 0.00 C ATOM 137 O ILE A 11 -5.922 -3.931 2.468 1.00 0.00 O ATOM 138 CB ILE A 11 -8.456 -5.801 2.520 1.00 0.00 C ATOM 139 CG1 ILE A 11 -8.057 -6.976 1.622 1.00 0.00 C ATOM 140 CG2 ILE A 11 -8.763 -4.570 1.677 1.00 0.00 C ATOM 141 CD1 ILE A 11 -8.185 -8.327 2.296 1.00 0.00 C ATOM 0 H ILE A 11 -8.130 -3.599 4.021 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.184 -6.404 4.158 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.359 -6.083 3.061 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.679 -6.966 0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.026 -6.839 1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.530 -4.814 0.942 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.121 -3.767 2.322 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.858 -4.246 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.886 -9.111 1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.542 -8.357 3.175 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.220 -8.486 2.598 1.00 0.00 H new ATOM 153 N PRO A 12 -5.062 -5.978 2.834 1.00 0.00 N ATOM 154 CA PRO A 12 -3.774 -5.676 2.210 1.00 0.00 C ATOM 155 C PRO A 12 -3.925 -5.385 0.721 1.00 0.00 C ATOM 156 O PRO A 12 -4.806 -5.932 0.057 1.00 0.00 O ATOM 157 CB PRO A 12 -2.939 -6.941 2.424 1.00 0.00 C ATOM 158 CG PRO A 12 -3.659 -7.721 3.473 1.00 0.00 C ATOM 159 CD PRO A 12 -5.109 -7.351 3.355 1.00 0.00 C ATOM 0 HA PRO A 12 -3.316 -4.787 2.643 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.850 -7.514 1.501 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.927 -6.694 2.744 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.518 -8.792 3.326 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.277 -7.482 4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.642 -8.020 2.680 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.617 -7.399 4.318 1.00 0.00 H new ATOM 167 N CYS A 13 -3.076 -4.508 0.217 1.00 0.00 N ATOM 168 CA CYS A 13 -3.107 -4.107 -1.180 1.00 0.00 C ATOM 169 C CYS A 13 -2.800 -5.262 -2.122 1.00 0.00 C ATOM 170 O CYS A 13 -1.984 -6.134 -1.814 1.00 0.00 O ATOM 171 CB CYS A 13 -2.101 -2.991 -1.386 1.00 0.00 C ATOM 172 SG CYS A 13 -2.248 -1.674 -0.140 1.00 0.00 S ATOM 0 H CYS A 13 -2.345 -4.053 0.764 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.116 -3.767 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.093 -3.405 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.238 -2.563 -2.379 1.00 0.00 H new ATOM 177 N ILE A 14 -3.448 -5.246 -3.276 1.00 0.00 N ATOM 178 CA ILE A 14 -3.251 -6.270 -4.286 1.00 0.00 C ATOM 179 C ILE A 14 -1.918 -6.052 -4.996 1.00 0.00 C ATOM 180 O ILE A 14 -1.159 -6.995 -5.228 1.00 0.00 O ATOM 181 CB ILE A 14 -4.401 -6.285 -5.330 1.00 0.00 C ATOM 182 CG1 ILE A 14 -5.732 -6.698 -4.683 1.00 0.00 C ATOM 183 CG2 ILE A 14 -4.073 -7.220 -6.486 1.00 0.00 C ATOM 184 CD1 ILE A 14 -6.412 -5.597 -3.895 1.00 0.00 C ATOM 0 H ILE A 14 -4.122 -4.526 -3.537 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.248 -7.234 -3.778 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.505 -5.272 -5.718 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.410 -7.042 -5.464 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.553 -7.545 -4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.893 -7.213 -7.204 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.159 -6.885 -6.977 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.931 -8.232 -6.107 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.344 -5.974 -3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.756 -5.267 -3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.627 -4.756 -4.555 1.00 0.00 H new ATOM 196 N SER A 15 -1.633 -4.799 -5.337 1.00 0.00 N ATOM 197 CA SER A 15 -0.395 -4.455 -6.025 1.00 0.00 C ATOM 198 C SER A 15 0.809 -4.453 -5.077 1.00 0.00 C ATOM 199 O SER A 15 1.870 -3.938 -5.413 1.00 0.00 O ATOM 200 CB SER A 15 -0.534 -3.087 -6.692 1.00 0.00 C ATOM 201 OG SER A 15 -1.744 -3.004 -7.421 1.00 0.00 O ATOM 0 H SER A 15 -2.244 -4.005 -5.147 1.00 0.00 H new ATOM 0 HA SER A 15 -0.216 -5.219 -6.782 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.506 -2.304 -5.935 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.310 -2.915 -7.359 1.00 0.00 H new ATOM 0 HG SER A 15 -2.485 -2.824 -6.806 1.00 0.00 H new ATOM 207 N SER A 16 0.657 -5.043 -3.902 1.00 0.00 N ATOM 208 CA SER A 16 1.751 -5.108 -2.944 1.00 0.00 C ATOM 209 C SER A 16 2.908 -5.937 -3.504 1.00 0.00 C ATOM 210 O SER A 16 4.078 -5.611 -3.311 1.00 0.00 O ATOM 211 CB SER A 16 1.259 -5.708 -1.626 1.00 0.00 C ATOM 212 OG SER A 16 0.549 -6.914 -1.853 1.00 0.00 O ATOM 0 H SER A 16 -0.209 -5.482 -3.589 1.00 0.00 H new ATOM 0 HA SER A 16 2.111 -4.096 -2.759 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.108 -5.899 -0.970 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.615 -4.993 -1.114 1.00 0.00 H new ATOM 0 HG SER A 16 -0.368 -6.822 -1.518 1.00 0.00 H new ATOM 218 N ALA A 17 2.558 -7.015 -4.195 1.00 0.00 N ATOM 219 CA ALA A 17 3.537 -7.924 -4.783 1.00 0.00 C ATOM 220 C ALA A 17 4.459 -7.248 -5.796 1.00 0.00 C ATOM 221 O ALA A 17 5.588 -7.688 -5.999 1.00 0.00 O ATOM 222 CB ALA A 17 2.827 -9.103 -5.429 1.00 0.00 C ATOM 0 H ALA A 17 1.589 -7.284 -4.364 1.00 0.00 H new ATOM 0 HA ALA A 17 4.173 -8.269 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.564 -9.777 -5.866 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.249 -9.637 -4.675 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.158 -8.741 -6.210 1.00 0.00 H new ATOM 228 N ILE A 18 3.981 -6.197 -6.447 1.00 0.00 N ATOM 229 CA ILE A 18 4.783 -5.507 -7.449 1.00 0.00 C ATOM 230 C ILE A 18 5.816 -4.573 -6.814 1.00 0.00 C ATOM 231 O ILE A 18 6.629 -3.968 -7.519 1.00 0.00 O ATOM 232 CB ILE A 18 3.912 -4.714 -8.451 1.00 0.00 C ATOM 233 CG1 ILE A 18 3.384 -3.419 -7.827 1.00 0.00 C ATOM 234 CG2 ILE A 18 2.758 -5.577 -8.946 1.00 0.00 C ATOM 235 CD1 ILE A 18 2.579 -2.563 -8.783 1.00 0.00 C ATOM 0 H ILE A 18 3.050 -5.806 -6.302 1.00 0.00 H new ATOM 0 HA ILE A 18 5.311 -6.288 -7.996 1.00 0.00 H new ATOM 0 HB ILE A 18 4.539 -4.442 -9.300 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.763 -3.668 -6.967 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.227 -2.837 -7.454 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.153 -5.006 -9.651 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.153 -6.463 -9.442 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.141 -5.880 -8.100 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.239 -1.664 -8.269 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.202 -2.282 -9.632 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.716 -3.126 -9.137 1.00 0.00 H new ATOM 247 N GLY A 19 5.797 -4.459 -5.491 1.00 0.00 N ATOM 248 CA GLY A 19 6.756 -3.603 -4.824 1.00 0.00 C ATOM 249 C GLY A 19 6.142 -2.747 -3.736 1.00 0.00 C ATOM 250 O GLY A 19 6.857 -2.211 -2.889 1.00 0.00 O ATOM 0 H GLY A 19 5.141 -4.939 -4.875 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.543 -4.220 -4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.229 -2.955 -5.562 1.00 0.00 H new ATOM 254 N CYS A 20 4.826 -2.595 -3.764 1.00 0.00 N ATOM 255 CA CYS A 20 4.144 -1.778 -2.771 1.00 0.00 C ATOM 256 C CYS A 20 4.242 -2.397 -1.383 1.00 0.00 C ATOM 257 O CYS A 20 3.974 -3.580 -1.188 1.00 0.00 O ATOM 258 CB CYS A 20 2.679 -1.588 -3.132 1.00 0.00 C ATOM 259 SG CYS A 20 2.404 -0.921 -4.804 1.00 0.00 S ATOM 0 H CYS A 20 4.213 -3.023 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 20 4.640 -0.807 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.168 -2.547 -3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.221 -0.917 -2.405 1.00 0.00 H new ATOM 264 N SER A 21 4.613 -1.577 -0.428 1.00 0.00 N ATOM 265 CA SER A 21 4.747 -2.001 0.954 1.00 0.00 C ATOM 266 C SER A 21 3.762 -1.236 1.830 1.00 0.00 C ATOM 267 O SER A 21 3.586 -0.028 1.665 1.00 0.00 O ATOM 268 CB SER A 21 6.180 -1.767 1.429 1.00 0.00 C ATOM 269 OG SER A 21 7.109 -2.340 0.524 1.00 0.00 O ATOM 0 H SER A 21 4.832 -0.593 -0.584 1.00 0.00 H new ATOM 0 HA SER A 21 4.523 -3.065 1.028 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.367 -0.697 1.521 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.315 -2.201 2.420 1.00 0.00 H new ATOM 0 HG SER A 21 8.021 -2.178 0.845 1.00 0.00 H new ATOM 275 N CYS A 22 3.114 -1.943 2.744 1.00 0.00 N ATOM 276 CA CYS A 22 2.137 -1.330 3.633 1.00 0.00 C ATOM 277 C CYS A 22 2.825 -0.463 4.687 1.00 0.00 C ATOM 278 O CYS A 22 3.632 -0.952 5.477 1.00 0.00 O ATOM 279 CB CYS A 22 1.288 -2.413 4.310 1.00 0.00 C ATOM 280 SG CYS A 22 -0.044 -1.769 5.377 1.00 0.00 S ATOM 0 H CYS A 22 3.247 -2.944 2.890 1.00 0.00 H new ATOM 0 HA CYS A 22 1.487 -0.689 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.846 -3.045 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.941 -3.048 4.908 1.00 0.00 H new ATOM 285 N LYS A 23 2.491 0.819 4.695 1.00 0.00 N ATOM 286 CA LYS A 23 3.056 1.763 5.652 1.00 0.00 C ATOM 287 C LYS A 23 1.966 2.709 6.133 1.00 0.00 C ATOM 288 O LYS A 23 1.367 3.422 5.331 1.00 0.00 O ATOM 289 CB LYS A 23 4.199 2.564 5.014 1.00 0.00 C ATOM 290 CG LYS A 23 4.651 3.751 5.854 1.00 0.00 C ATOM 291 CD LYS A 23 4.720 5.019 5.019 1.00 0.00 C ATOM 292 CE LYS A 23 4.664 6.268 5.885 1.00 0.00 C ATOM 293 NZ LYS A 23 4.450 7.498 5.070 1.00 0.00 N ATOM 0 H LYS A 23 1.825 1.234 4.043 1.00 0.00 H new ATOM 0 HA LYS A 23 3.458 1.207 6.499 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.049 1.901 4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.879 2.922 4.035 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.960 3.896 6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.630 3.543 6.286 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.641 5.021 4.437 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.894 5.032 4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.859 6.170 6.613 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.593 6.362 6.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.216 8.294 5.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.317 7.719 4.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.668 7.341 4.403 1.00 0.00 H new ATOM 307 N SER A 24 1.707 2.702 7.438 1.00 0.00 N ATOM 308 CA SER A 24 0.676 3.549 8.028 1.00 0.00 C ATOM 309 C SER A 24 -0.677 3.252 7.379 1.00 0.00 C ATOM 310 O SER A 24 -1.492 4.147 7.165 1.00 0.00 O ATOM 311 CB SER A 24 1.049 5.021 7.855 1.00 0.00 C ATOM 312 OG SER A 24 2.331 5.292 8.408 1.00 0.00 O ATOM 0 H SER A 24 2.201 2.115 8.110 1.00 0.00 H new ATOM 0 HA SER A 24 0.601 3.336 9.094 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.044 5.279 6.796 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.301 5.648 8.339 1.00 0.00 H new ATOM 0 HG SER A 24 2.481 6.260 8.428 1.00 0.00 H new ATOM 318 N LYS A 25 -0.876 1.973 7.057 1.00 0.00 N ATOM 319 CA LYS A 25 -2.092 1.484 6.408 1.00 0.00 C ATOM 320 C LYS A 25 -2.229 2.030 4.989 1.00 0.00 C ATOM 321 O LYS A 25 -3.320 2.060 4.422 1.00 0.00 O ATOM 322 CB LYS A 25 -3.339 1.791 7.241 1.00 0.00 C ATOM 323 CG LYS A 25 -3.404 0.985 8.529 1.00 0.00 C ATOM 324 CD LYS A 25 -4.816 0.929 9.084 1.00 0.00 C ATOM 325 CE LYS A 25 -4.923 -0.070 10.224 1.00 0.00 C ATOM 326 NZ LYS A 25 -6.341 -0.385 10.553 1.00 0.00 N ATOM 0 H LYS A 25 -0.190 1.241 7.242 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.003 0.400 6.337 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.356 2.854 7.482 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.228 1.585 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.045 -0.027 8.344 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.739 1.428 9.270 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.110 1.918 9.436 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.510 0.654 8.290 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.400 -0.987 9.953 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.426 0.332 11.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.382 -1.268 11.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.748 0.390 11.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.885 -0.498 9.674 1.00 0.00 H new ATOM 340 N VAL A 26 -1.101 2.409 4.406 1.00 0.00 N ATOM 341 CA VAL A 26 -1.053 2.905 3.041 1.00 0.00 C ATOM 342 C VAL A 26 0.113 2.236 2.327 1.00 0.00 C ATOM 343 O VAL A 26 1.233 2.246 2.823 1.00 0.00 O ATOM 344 CB VAL A 26 -0.855 4.438 2.971 1.00 0.00 C ATOM 345 CG1 VAL A 26 -0.981 4.931 1.536 1.00 0.00 C ATOM 346 CG2 VAL A 26 -1.837 5.170 3.870 1.00 0.00 C ATOM 0 H VAL A 26 -0.192 2.381 4.868 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.008 2.672 2.570 1.00 0.00 H new ATOM 0 HB VAL A 26 0.151 4.655 3.330 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.839 6.011 1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.223 4.449 0.918 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.971 4.686 1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.668 6.244 3.795 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.856 4.940 3.559 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.692 4.851 4.902 1.00 0.00 H new ATOM 356 N CYS A 27 -0.140 1.639 1.186 1.00 0.00 N ATOM 357 CA CYS A 27 0.914 0.966 0.446 1.00 0.00 C ATOM 358 C CYS A 27 1.700 1.945 -0.420 1.00 0.00 C ATOM 359 O CYS A 27 1.135 2.637 -1.266 1.00 0.00 O ATOM 360 CB CYS A 27 0.326 -0.160 -0.401 1.00 0.00 C ATOM 361 SG CYS A 27 -0.371 -1.512 0.590 1.00 0.00 S ATOM 0 H CYS A 27 -1.060 1.603 0.747 1.00 0.00 H new ATOM 0 HA CYS A 27 1.611 0.535 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.452 0.248 -1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.103 -0.559 -1.053 1.00 0.00 H new ATOM 366 N TYR A 28 3.008 1.987 -0.202 1.00 0.00 N ATOM 367 CA TYR A 28 3.900 2.854 -0.948 1.00 0.00 C ATOM 368 C TYR A 28 4.839 2.015 -1.793 1.00 0.00 C ATOM 369 O TYR A 28 5.168 0.888 -1.433 1.00 0.00 O ATOM 370 CB TYR A 28 4.751 3.713 -0.018 1.00 0.00 C ATOM 371 CG TYR A 28 4.004 4.719 0.834 1.00 0.00 C ATOM 372 CD1 TYR A 28 3.056 4.327 1.762 1.00 0.00 C ATOM 373 CD2 TYR A 28 4.295 6.066 0.733 1.00 0.00 C ATOM 374 CE1 TYR A 28 2.421 5.249 2.569 1.00 0.00 C ATOM 375 CE2 TYR A 28 3.660 6.999 1.527 1.00 0.00 C ATOM 376 CZ TYR A 28 2.726 6.584 2.448 1.00 0.00 C ATOM 377 OH TYR A 28 2.112 7.505 3.266 1.00 0.00 O ATOM 0 H TYR A 28 3.478 1.417 0.501 1.00 0.00 H new ATOM 0 HA TYR A 28 3.282 3.500 -1.571 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.310 3.051 0.644 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.482 4.251 -0.622 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.808 3.280 1.857 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.034 6.395 0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.688 4.923 3.292 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.895 8.048 1.426 1.00 0.00 H new ATOM 0 HH TYR A 28 2.440 8.403 3.052 1.00 0.00 H new ATOM 387 N ARG A 29 5.292 2.576 -2.889 1.00 0.00 N ATOM 388 CA ARG A 29 6.223 1.896 -3.767 1.00 0.00 C ATOM 389 C ARG A 29 7.375 2.835 -4.061 1.00 0.00 C ATOM 390 O ARG A 29 7.196 3.851 -4.730 1.00 0.00 O ATOM 391 CB ARG A 29 5.539 1.482 -5.068 1.00 0.00 C ATOM 392 CG ARG A 29 6.337 0.491 -5.894 1.00 0.00 C ATOM 393 CD ARG A 29 5.693 0.267 -7.252 1.00 0.00 C ATOM 394 NE ARG A 29 6.259 -0.886 -7.951 1.00 0.00 N ATOM 395 CZ ARG A 29 6.015 -1.174 -9.229 1.00 0.00 C ATOM 396 NH1 ARG A 29 5.267 -0.358 -9.966 1.00 0.00 N ATOM 397 NH2 ARG A 29 6.519 -2.278 -9.768 1.00 0.00 N ATOM 0 H ARG A 29 5.029 3.512 -3.199 1.00 0.00 H new ATOM 0 HA ARG A 29 6.588 0.992 -3.280 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.568 1.046 -4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.352 2.373 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.354 0.859 -6.027 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.408 -0.457 -5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.621 0.121 -7.123 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.822 1.159 -7.864 1.00 0.00 H new ATOM 0 HE ARG A 29 6.878 -1.507 -7.429 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.879 0.490 -9.553 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.081 -0.580 -10.944 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.093 -2.905 -9.204 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.333 -2.499 -10.746 1.00 0.00 H new ATOM 411 N ASN A 30 8.545 2.504 -3.528 1.00 0.00 N ATOM 412 CA ASN A 30 9.740 3.329 -3.704 1.00 0.00 C ATOM 413 C ASN A 30 9.517 4.728 -3.128 1.00 0.00 C ATOM 414 O ASN A 30 10.089 5.705 -3.603 1.00 0.00 O ATOM 415 CB ASN A 30 10.137 3.417 -5.185 1.00 0.00 C ATOM 416 CG ASN A 30 10.704 2.115 -5.733 1.00 0.00 C ATOM 417 OD1 ASN A 30 11.099 1.207 -4.850 1.00 0.00 O flip ATOM 418 ND2 ASN A 30 10.806 1.933 -6.943 1.00 0.00 N flip ATOM 0 H ASN A 30 8.695 1.666 -2.967 1.00 0.00 H new ATOM 0 HA ASN A 30 10.558 2.855 -3.161 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.264 3.701 -5.772 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.876 4.208 -5.310 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.492 2.652 -7.595 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.204 1.063 -7.296 1.00 0.00 H new