USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.019 (180deg=-0.174) USER MOD Single : A 11 HIS : no HD1:sc=-0.000734 X(o=-0.00073,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.0036) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -145:sc= -0.424 (180deg=-1.81!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 42.51 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 31.30 C ATOM 3 C GLY A 1 1.194 -0.309 -2.444 1.00 75.51 C ATOM 4 O GLY A 1 1.198 -1.431 -2.951 1.00 51.03 O ATOM 0 H1 GLY A 1 1.974 0.217 0.787 1.00 42.51 H new ATOM 0 H2 GLY A 1 0.580 0.719 -0.041 1.00 42.51 H new ATOM 0 H3 GLY A 1 0.904 -0.937 0.150 1.00 42.51 H new ATOM 0 HA2 GLY A 1 2.540 0.975 -1.387 1.00 31.30 H new ATOM 0 HA3 GLY A 1 2.874 -0.734 -1.189 1.00 31.30 H new ATOM 10 N TYR A 2 0.439 0.686 -2.895 1.00 45.15 N ATOM 11 CA TYR A 2 -0.451 0.513 -4.037 1.00 71.14 C ATOM 12 C TYR A 2 -0.315 1.676 -5.015 1.00 71.42 C ATOM 13 O TYR A 2 0.518 2.564 -4.830 1.00 21.53 O ATOM 14 CB TYR A 2 -1.902 0.395 -3.567 1.00 0.31 C ATOM 15 CG TYR A 2 -2.328 1.505 -2.632 1.00 11.25 C ATOM 16 CD1 TYR A 2 -2.058 1.435 -1.271 1.00 52.12 C ATOM 17 CD2 TYR A 2 -3.000 2.623 -3.110 1.00 1.14 C ATOM 18 CE1 TYR A 2 -2.446 2.446 -0.413 1.00 63.30 C ATOM 19 CE2 TYR A 2 -3.390 3.639 -2.260 1.00 52.24 C ATOM 20 CZ TYR A 2 -3.111 3.546 -0.913 1.00 74.30 C ATOM 21 OH TYR A 2 -3.499 4.556 -0.062 1.00 32.24 O ATOM 0 H TYR A 2 0.425 1.621 -2.487 1.00 45.15 H new ATOM 0 HA TYR A 2 -0.166 -0.405 -4.550 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -2.558 0.393 -4.437 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -2.036 -0.563 -3.065 1.00 0.31 H new ATOM 0 HD1 TYR A 2 -1.536 0.576 -0.877 1.00 52.12 H new ATOM 0 HD2 TYR A 2 -3.221 2.699 -4.164 1.00 1.14 H new ATOM 0 HE1 TYR A 2 -2.230 2.375 0.643 1.00 63.30 H new ATOM 0 HE2 TYR A 2 -3.911 4.502 -2.648 1.00 52.24 H new ATOM 0 HH TYR A 2 -3.954 5.257 -0.573 1.00 32.24 H new ATOM 31 N CYS A 3 -1.140 1.665 -6.056 1.00 72.33 N ATOM 32 CA CYS A 3 -1.115 2.717 -7.065 1.00 43.33 C ATOM 33 C CYS A 3 -2.519 3.003 -7.589 1.00 43.21 C ATOM 34 O CYS A 3 -3.407 2.155 -7.509 1.00 42.34 O ATOM 35 CB CYS A 3 -0.197 2.320 -8.223 1.00 55.12 C ATOM 36 SG CYS A 3 -0.480 0.633 -8.851 1.00 33.24 S ATOM 0 H CYS A 3 -1.835 0.938 -6.223 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.729 3.624 -6.599 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.334 3.028 -9.040 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.840 2.406 -7.897 1.00 55.12 H new ATOM 41 N ALA A 4 -2.712 4.204 -8.125 1.00 13.20 N ATOM 42 CA ALA A 4 -4.006 4.601 -8.664 1.00 44.14 C ATOM 43 C ALA A 4 -4.164 4.141 -10.109 1.00 41.44 C ATOM 44 O ALA A 4 -3.186 4.049 -10.850 1.00 21.54 O ATOM 45 CB ALA A 4 -4.178 6.110 -8.566 1.00 44.33 C ATOM 0 H ALA A 4 -1.988 4.919 -8.197 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.782 4.118 -8.070 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.149 6.393 -8.972 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.119 6.416 -7.521 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.389 6.604 -9.134 1.00 44.33 H new ATOM 51 N GLU A 5 -5.400 3.854 -10.503 1.00 12.14 N ATOM 52 CA GLU A 5 -5.684 3.402 -11.860 1.00 52.13 C ATOM 53 C GLU A 5 -6.166 4.560 -12.729 1.00 43.43 C ATOM 54 O GLU A 5 -6.307 5.689 -12.258 1.00 3.31 O ATOM 55 CB GLU A 5 -6.736 2.291 -11.842 1.00 55.21 C ATOM 56 CG GLU A 5 -6.148 0.895 -11.964 1.00 31.41 C ATOM 57 CD GLU A 5 -5.418 0.682 -13.276 1.00 24.33 C ATOM 58 OE1 GLU A 5 -6.094 0.506 -14.310 1.00 15.22 O1- ATOM 59 OE2 GLU A 5 -4.169 0.691 -13.267 1.00 0.02 O ATOM 0 H GLU A 5 -6.221 3.926 -9.902 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.760 3.010 -12.286 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.306 2.357 -10.915 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.438 2.453 -12.660 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.459 0.721 -11.137 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -6.947 0.159 -11.873 1.00 31.41 H new ATOM 66 N LYS A 6 -6.417 4.272 -14.002 1.00 53.43 N ATOM 67 CA LYS A 6 -6.884 5.287 -14.939 1.00 22.21 C ATOM 68 C LYS A 6 -8.149 5.964 -14.421 1.00 10.44 C ATOM 69 O LYS A 6 -9.160 5.308 -14.177 1.00 72.14 O ATOM 70 CB LYS A 6 -7.152 4.661 -16.309 1.00 73.14 C ATOM 71 CG LYS A 6 -7.264 5.678 -17.431 1.00 4.13 C ATOM 72 CD LYS A 6 -7.998 5.105 -18.632 1.00 53.41 C ATOM 73 CE LYS A 6 -8.395 6.196 -19.615 1.00 41.42 C ATOM 74 NZ LYS A 6 -7.226 6.700 -20.387 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.305 3.343 -14.408 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.104 6.041 -15.038 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.349 3.962 -16.543 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.075 4.083 -16.261 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -7.789 6.562 -17.070 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.267 6.000 -17.732 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -7.363 4.375 -19.134 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.889 4.575 -18.296 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.145 5.808 -20.304 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.856 7.022 -19.074 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -7.539 7.442 -21.045 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -6.521 7.093 -19.732 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -6.801 5.917 -20.924 1.00 73.04 H new ATOM 88 N GLY A 7 -8.085 7.282 -14.258 1.00 65.54 N ATOM 89 CA GLY A 7 -9.233 8.026 -13.772 1.00 35.34 C ATOM 90 C GLY A 7 -9.223 8.188 -12.265 1.00 65.24 C ATOM 91 O GLY A 7 -9.891 9.070 -11.725 1.00 13.33 O ATOM 0 H GLY A 7 -7.259 7.848 -14.454 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.249 9.010 -14.240 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.147 7.515 -14.073 1.00 35.34 H new ATOM 95 N ILE A 8 -8.466 7.334 -11.585 1.00 53.05 N ATOM 96 CA ILE A 8 -8.373 7.387 -10.131 1.00 25.51 C ATOM 97 C ILE A 8 -7.461 8.522 -9.679 1.00 21.01 C ATOM 98 O ILE A 8 -6.237 8.425 -9.769 1.00 10.01 O ATOM 99 CB ILE A 8 -7.847 6.060 -9.552 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.707 4.891 -10.035 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.826 6.117 -8.032 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.165 5.013 -9.651 1.00 31.12 C ATOM 0 H ILE A 8 -7.908 6.597 -12.017 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.381 7.564 -9.757 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.827 5.906 -9.904 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.630 4.818 -11.120 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.308 3.963 -9.625 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.452 5.172 -7.638 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.175 6.929 -7.707 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.836 6.291 -7.660 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.714 4.149 -10.027 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.253 5.055 -8.565 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.580 5.923 -10.084 1.00 31.12 H new ATOM 114 N LYS A 9 -8.066 9.600 -9.191 1.00 24.43 N ATOM 115 CA LYS A 9 -7.310 10.755 -8.721 1.00 63.34 C ATOM 116 C LYS A 9 -6.264 10.338 -7.692 1.00 64.35 C ATOM 117 O LYS A 9 -6.393 9.298 -7.045 1.00 64.23 O ATOM 118 CB LYS A 9 -8.253 11.795 -8.112 1.00 13.33 C ATOM 119 CG LYS A 9 -9.162 12.461 -9.131 1.00 43.05 C ATOM 120 CD LYS A 9 -10.521 11.784 -9.193 1.00 53.10 C ATOM 121 CE LYS A 9 -11.584 12.718 -9.749 1.00 71.31 C ATOM 122 NZ LYS A 9 -11.939 13.794 -8.782 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.078 9.698 -9.111 1.00 24.43 H new ATOM 0 HA LYS A 9 -6.798 11.195 -9.577 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -8.866 11.315 -7.349 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -7.661 12.560 -7.610 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -9.290 13.512 -8.874 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -8.693 12.428 -10.114 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -10.456 10.892 -9.817 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.810 11.455 -8.195 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.225 13.166 -10.675 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -12.477 12.145 -9.998 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -12.860 14.203 -9.040 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -11.994 13.395 -7.823 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -11.211 14.536 -8.806 1.00 32.34 H new ATOM 136 N CYS A 10 -5.228 11.157 -7.543 1.00 32.15 N ATOM 137 CA CYS A 10 -4.159 10.875 -6.592 1.00 13.41 C ATOM 138 C CYS A 10 -3.625 12.165 -5.976 1.00 5.45 C ATOM 139 O CYS A 10 -3.422 13.161 -6.671 1.00 62.30 O ATOM 140 CB CYS A 10 -3.023 10.117 -7.280 1.00 31.41 C ATOM 141 SG CYS A 10 -2.480 10.858 -8.853 1.00 21.53 S ATOM 0 H CYS A 10 -5.106 12.022 -8.069 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.570 10.255 -5.795 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.171 10.066 -6.602 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.344 9.092 -7.465 1.00 31.41 H new ATOM 146 N HIS A 11 -3.399 12.139 -4.666 1.00 42.42 N ATOM 147 CA HIS A 11 -2.887 13.305 -3.955 1.00 71.02 C ATOM 148 C HIS A 11 -1.367 13.247 -3.839 1.00 41.55 C ATOM 149 O HIS A 11 -0.673 14.207 -4.169 1.00 55.20 O ATOM 150 CB HIS A 11 -3.514 13.396 -2.563 1.00 11.35 C ATOM 151 CG HIS A 11 -5.003 13.549 -2.586 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.807 13.250 -1.506 1.00 42.31 N ATOM 153 CD2 HIS A 11 -5.835 13.974 -3.566 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.069 13.483 -1.821 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.113 13.924 -3.065 1.00 31.32 N ATOM 0 H HIS A 11 -3.562 11.323 -4.076 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.156 14.194 -4.525 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.258 12.499 -1.999 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.078 14.242 -2.032 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.547 14.293 -4.557 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.920 13.338 -1.172 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.959 14.185 -3.572 1.00 31.32 H new ATOM 163 N ASN A 12 -0.858 12.114 -3.367 1.00 53.42 N ATOM 164 CA ASN A 12 0.580 11.931 -3.206 1.00 34.40 C ATOM 165 C ASN A 12 1.023 10.581 -3.762 1.00 30.21 C ATOM 166 O ASN A 12 2.188 10.202 -3.644 1.00 3.20 O ATOM 167 CB ASN A 12 0.967 12.038 -1.729 1.00 60.31 C ATOM 168 CG ASN A 12 2.321 12.691 -1.532 1.00 4.41 C ATOM 169 OD1 ASN A 12 2.444 13.916 -1.574 1.00 15.32 O ATOM 170 ND2 ASN A 12 3.346 11.875 -1.317 1.00 31.33 N ATOM 0 H ASN A 12 -1.419 11.309 -3.089 1.00 53.42 H new ATOM 0 HA ASN A 12 1.085 12.718 -3.766 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.209 12.613 -1.198 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.979 11.042 -1.286 1.00 60.31 H new ATOM 0 HD21 ASN A 12 4.282 12.257 -1.178 1.00 31.33 H new ATOM 0 HD22 ASN A 12 3.198 10.866 -1.290 1.00 31.33 H new ATOM 177 N ILE A 13 0.085 9.861 -4.369 1.00 62.34 N ATOM 178 CA ILE A 13 0.379 8.555 -4.944 1.00 4.52 C ATOM 179 C ILE A 13 0.506 8.639 -6.462 1.00 72.33 C ATOM 180 O ILE A 13 -0.027 9.554 -7.091 1.00 32.32 O ATOM 181 CB ILE A 13 -0.709 7.525 -4.588 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.232 6.110 -4.920 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.001 7.841 -5.328 1.00 10.05 C ATOM 184 CD1 ILE A 13 -0.985 5.028 -4.179 1.00 23.52 C ATOM 0 H ILE A 13 -0.884 10.160 -4.475 1.00 62.34 H new ATOM 0 HA ILE A 13 1.329 8.230 -4.519 1.00 4.52 H new ATOM 0 HB ILE A 13 -0.903 7.581 -3.517 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.335 5.943 -5.992 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.829 6.029 -4.685 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.760 7.104 -5.066 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.348 8.835 -5.046 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.822 7.810 -6.403 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.593 4.052 -4.464 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.862 5.169 -3.105 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.044 5.082 -4.433 1.00 23.52 H new ATOM 196 N HIS A 14 1.215 7.677 -7.045 1.00 34.25 N ATOM 197 CA HIS A 14 1.410 7.641 -8.490 1.00 73.30 C ATOM 198 C HIS A 14 0.541 6.561 -9.129 1.00 40.11 C ATOM 199 O HIS A 14 0.196 5.568 -8.488 1.00 51.13 O ATOM 200 CB HIS A 14 2.881 7.389 -8.821 1.00 72.22 C ATOM 201 CG HIS A 14 3.820 8.326 -8.125 1.00 52.12 C ATOM 202 ND1 HIS A 14 5.166 8.067 -7.972 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.601 9.528 -7.542 1.00 3.32 C ATOM 204 CE1 HIS A 14 5.734 9.068 -7.323 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.806 9.968 -7.051 1.00 71.45 N ATOM 0 H HIS A 14 1.663 6.913 -6.539 1.00 34.25 H new ATOM 0 HA HIS A 14 1.114 8.608 -8.896 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.136 6.364 -8.550 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.023 7.478 -9.898 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.655 10.045 -7.475 1.00 3.32 H new ATOM 0 HE1 HIS A 14 6.779 9.138 -7.060 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.959 10.847 -6.557 1.00 71.45 H new ATOM 213 N CYS A 15 0.190 6.763 -10.394 1.00 34.01 N ATOM 214 CA CYS A 15 -0.639 5.809 -11.120 1.00 30.12 C ATOM 215 C CYS A 15 0.155 4.554 -11.471 1.00 53.45 C ATOM 216 O CYS A 15 1.366 4.613 -11.687 1.00 43.32 O ATOM 217 CB CYS A 15 -1.193 6.448 -12.395 1.00 74.22 C ATOM 218 SG CYS A 15 -1.923 8.098 -12.142 1.00 33.34 S ATOM 0 H CYS A 15 0.467 7.580 -10.938 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.469 5.524 -10.474 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.390 6.526 -13.128 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.950 5.789 -12.820 1.00 74.22 H new ATOM 223 N CYS A 16 -0.535 3.420 -11.526 1.00 71.44 N ATOM 224 CA CYS A 16 0.105 2.150 -11.850 1.00 71.12 C ATOM 225 C CYS A 16 0.791 2.219 -13.211 1.00 21.02 C ATOM 226 O CYS A 16 0.732 3.239 -13.897 1.00 51.14 O ATOM 227 CB CYS A 16 -0.926 1.020 -11.842 1.00 75.41 C ATOM 228 SG CYS A 16 -1.900 0.912 -10.307 1.00 50.24 S ATOM 0 H CYS A 16 -1.538 3.354 -11.350 1.00 71.44 H new ATOM 0 HA CYS A 16 0.861 1.948 -11.092 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.606 1.158 -12.682 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.411 0.072 -12.000 1.00 75.41 H new ATOM 233 N SER A 17 1.441 1.125 -13.595 1.00 65.23 N ATOM 234 CA SER A 17 2.142 1.061 -14.872 1.00 11.12 C ATOM 235 C SER A 17 1.206 1.415 -16.024 1.00 42.44 C ATOM 236 O SER A 17 0.037 1.031 -16.029 1.00 2.52 O ATOM 237 CB SER A 17 2.728 -0.335 -15.088 1.00 40.10 C ATOM 238 OG SER A 17 1.725 -1.331 -14.987 1.00 74.44 O ATOM 0 H SER A 17 1.497 0.271 -13.040 1.00 65.23 H new ATOM 0 HA SER A 17 2.954 1.788 -14.849 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.199 -0.387 -16.070 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.508 -0.524 -14.350 1.00 40.10 H new ATOM 0 HG SER A 17 2.125 -2.214 -15.131 1.00 74.44 H new ATOM 244 N GLY A 18 1.729 2.151 -17.000 1.00 33.02 N ATOM 245 CA GLY A 18 0.928 2.545 -18.144 1.00 44.11 C ATOM 246 C GLY A 18 0.288 3.907 -17.961 1.00 74.43 C ATOM 247 O GLY A 18 -0.090 4.560 -18.935 1.00 64.43 O ATOM 0 H GLY A 18 2.694 2.482 -17.019 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.555 2.558 -19.036 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.150 1.801 -18.313 1.00 44.11 H new ATOM 251 N LEU A 19 0.163 4.338 -16.711 1.00 24.11 N ATOM 252 CA LEU A 19 -0.437 5.631 -16.403 1.00 60.22 C ATOM 253 C LEU A 19 0.518 6.495 -15.586 1.00 32.32 C ATOM 254 O LEU A 19 1.424 5.985 -14.927 1.00 42.01 O ATOM 255 CB LEU A 19 -1.749 5.438 -15.640 1.00 14.23 C ATOM 256 CG LEU A 19 -2.746 4.456 -16.256 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.598 3.811 -15.174 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.624 5.160 -17.280 1.00 41.13 C ATOM 0 H LEU A 19 0.469 3.810 -15.894 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.643 6.141 -17.344 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.513 5.100 -14.631 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.237 6.408 -15.545 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.187 3.671 -16.765 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.302 3.115 -15.631 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.955 3.272 -14.478 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.149 4.583 -14.636 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.328 4.446 -17.708 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.175 5.966 -16.794 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.999 5.573 -18.072 1.00 41.13 H new ATOM 270 N THR A 20 0.307 7.807 -15.631 1.00 60.22 N ATOM 271 CA THR A 20 1.148 8.742 -14.894 1.00 72.20 C ATOM 272 C THR A 20 0.306 9.779 -14.162 1.00 12.50 C ATOM 273 O THR A 20 -0.684 10.280 -14.696 1.00 35.11 O ATOM 274 CB THR A 20 2.136 9.466 -15.829 1.00 60.35 C ATOM 275 OG1 THR A 20 2.801 8.516 -16.669 1.00 31.33 O ATOM 276 CG2 THR A 20 3.165 10.248 -15.027 1.00 54.11 C ATOM 0 H THR A 20 -0.439 8.246 -16.170 1.00 60.22 H new ATOM 0 HA THR A 20 1.710 8.156 -14.167 1.00 72.20 H new ATOM 0 HB THR A 20 1.572 10.165 -16.447 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.426 8.984 -17.261 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.852 10.751 -15.708 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.658 10.990 -14.410 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.724 9.565 -14.387 1.00 54.11 H new ATOM 284 N CYS A 21 0.704 10.099 -12.935 1.00 62.33 N ATOM 285 CA CYS A 21 -0.014 11.079 -12.128 1.00 53.03 C ATOM 286 C CYS A 21 0.150 12.482 -12.704 1.00 53.45 C ATOM 287 O CYS A 21 1.049 13.226 -12.311 1.00 43.23 O ATOM 288 CB CYS A 21 0.488 11.046 -10.683 1.00 22.12 C ATOM 289 SG CYS A 21 -0.739 11.604 -9.458 1.00 24.43 S ATOM 0 H CYS A 21 1.521 9.694 -12.477 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.073 10.821 -12.143 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.793 10.029 -10.439 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.376 11.673 -10.604 1.00 22.12 H new ATOM 294 N LYS A 22 -0.726 12.839 -13.637 1.00 73.52 N ATOM 295 CA LYS A 22 -0.682 14.154 -14.266 1.00 72.41 C ATOM 296 C LYS A 22 -1.637 15.121 -13.574 1.00 64.04 C ATOM 297 O LYS A 22 -2.702 14.724 -13.099 1.00 15.52 O ATOM 298 CB LYS A 22 -1.037 14.043 -15.751 1.00 23.13 C ATOM 299 CG LYS A 22 0.113 13.560 -16.617 1.00 50.55 C ATOM 300 CD LYS A 22 1.092 14.681 -16.921 1.00 32.32 C ATOM 301 CE LYS A 22 2.413 14.141 -17.448 1.00 23.25 C ATOM 302 NZ LYS A 22 3.275 15.223 -17.997 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.476 12.235 -13.975 1.00 73.52 H new ATOM 0 HA LYS A 22 0.332 14.542 -14.169 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.878 13.359 -15.865 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.367 15.017 -16.111 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.635 12.748 -16.111 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.278 13.155 -17.550 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.655 15.357 -17.656 1.00 32.32 H new ATOM 0 HD3 LYS A 22 1.271 15.264 -16.018 1.00 32.32 H new ATOM 0 HE2 LYS A 22 2.942 13.628 -16.645 1.00 23.25 H new ATOM 0 HE3 LYS A 22 2.219 13.402 -18.225 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 4.165 14.814 -18.346 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 2.781 15.697 -18.780 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 3.482 15.915 -17.249 1.00 52.21 H new ATOM 316 N CYS A 23 -1.251 16.391 -13.523 1.00 43.22 N ATOM 317 CA CYS A 23 -2.074 17.416 -12.890 1.00 72.34 C ATOM 318 C CYS A 23 -2.085 18.694 -13.723 1.00 50.21 C ATOM 319 O CYS A 23 -1.060 19.360 -13.873 1.00 42.52 O ATOM 320 CB CYS A 23 -1.558 17.715 -11.482 1.00 75.34 C ATOM 321 SG CYS A 23 -1.980 16.442 -10.249 1.00 44.34 S ATOM 0 H CYS A 23 -0.374 16.736 -13.912 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.094 17.039 -12.823 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.474 17.824 -11.519 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.963 18.672 -11.154 1.00 75.34 H new ATOM 326 N LYS A 24 -3.251 19.033 -14.262 1.00 71.31 N ATOM 327 CA LYS A 24 -3.399 20.232 -15.078 1.00 64.23 C ATOM 328 C LYS A 24 -4.171 21.311 -14.325 1.00 23.40 C ATOM 329 O LYS A 24 -5.399 21.271 -14.251 1.00 51.42 O ATOM 330 CB LYS A 24 -4.114 19.898 -16.388 1.00 64.25 C ATOM 331 CG LYS A 24 -4.265 21.088 -17.320 1.00 44.21 C ATOM 332 CD LYS A 24 -2.983 21.361 -18.087 1.00 42.33 C ATOM 333 CE LYS A 24 -2.880 20.489 -19.330 1.00 52.03 C ATOM 334 NZ LYS A 24 -2.242 19.177 -19.035 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.109 18.493 -14.148 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.403 20.613 -15.303 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.562 19.112 -16.903 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -5.102 19.498 -16.161 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -5.077 20.901 -18.022 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -4.540 21.971 -16.743 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -2.947 22.412 -18.374 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -2.125 21.177 -17.440 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -3.876 20.324 -19.742 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -2.302 21.011 -20.093 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -1.668 18.879 -19.849 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -1.633 19.268 -18.197 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -2.979 18.466 -18.853 1.00 44.35 H new ATOM 348 N GLY A 25 -3.444 22.275 -13.769 1.00 2.54 N ATOM 349 CA GLY A 25 -4.078 23.352 -13.031 1.00 72.10 C ATOM 350 C GLY A 25 -4.428 22.953 -11.611 1.00 43.54 C ATOM 351 O GLY A 25 -3.543 22.720 -10.788 1.00 22.30 O ATOM 0 H GLY A 25 -2.427 22.329 -13.816 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.412 24.215 -13.009 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.984 23.662 -13.552 1.00 72.10 H new ATOM 355 N SER A 26 -5.724 22.876 -11.322 1.00 40.11 N ATOM 356 CA SER A 26 -6.189 22.508 -9.990 1.00 52.30 C ATOM 357 C SER A 26 -6.862 21.140 -10.008 1.00 21.41 C ATOM 358 O SER A 26 -7.718 20.846 -9.174 1.00 71.42 O ATOM 359 CB SER A 26 -7.163 23.562 -9.458 1.00 12.41 C ATOM 360 OG SER A 26 -6.579 24.853 -9.479 1.00 74.25 O ATOM 0 H SER A 26 -6.470 23.064 -11.992 1.00 40.11 H new ATOM 0 HA SER A 26 -5.323 22.458 -9.330 1.00 52.30 H new ATOM 0 HB2 SER A 26 -8.071 23.560 -10.061 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.457 23.309 -8.439 1.00 12.41 H new ATOM 0 HG SER A 26 -7.222 25.508 -9.136 1.00 74.25 H new ATOM 366 N SER A 27 -6.469 20.306 -10.966 1.00 31.30 N ATOM 367 CA SER A 27 -7.036 18.969 -11.097 1.00 43.10 C ATOM 368 C SER A 27 -5.939 17.910 -11.084 1.00 11.43 C ATOM 369 O SER A 27 -4.803 18.171 -11.480 1.00 1.23 O ATOM 370 CB SER A 27 -7.850 18.862 -12.388 1.00 65.12 C ATOM 371 OG SER A 27 -9.201 19.232 -12.172 1.00 30.54 O ATOM 0 H SER A 27 -5.760 20.533 -11.663 1.00 31.30 H new ATOM 0 HA SER A 27 -7.694 18.795 -10.246 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.412 19.504 -13.152 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.805 17.841 -12.766 1.00 65.12 H new ATOM 0 HG SER A 27 -9.699 19.157 -13.013 1.00 30.54 H new ATOM 377 N CYS A 28 -6.287 16.712 -10.626 1.00 21.43 N ATOM 378 CA CYS A 28 -5.334 15.611 -10.559 1.00 54.41 C ATOM 379 C CYS A 28 -5.990 14.298 -10.976 1.00 72.55 C ATOM 380 O CYS A 28 -6.766 13.712 -10.220 1.00 51.42 O ATOM 381 CB CYS A 28 -4.766 15.485 -9.144 1.00 40.22 C ATOM 382 SG CYS A 28 -3.441 16.675 -8.766 1.00 54.31 S ATOM 0 H CYS A 28 -7.223 16.479 -10.295 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.520 15.825 -11.251 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.575 15.619 -8.426 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -4.382 14.474 -9.007 1.00 40.22 H new ATOM 387 N VAL A 29 -5.672 13.840 -12.182 1.00 54.31 N ATOM 388 CA VAL A 29 -6.228 12.595 -12.699 1.00 63.51 C ATOM 389 C VAL A 29 -5.162 11.769 -13.409 1.00 11.25 C ATOM 390 O VAL A 29 -4.217 12.315 -13.981 1.00 72.41 O ATOM 391 CB VAL A 29 -7.389 12.862 -13.675 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.079 11.560 -14.054 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.381 13.843 -13.067 1.00 25.33 C ATOM 0 H VAL A 29 -5.032 14.313 -12.820 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.604 12.037 -11.842 1.00 63.51 H new ATOM 0 HB VAL A 29 -6.982 13.307 -14.583 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.896 11.769 -14.744 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.361 10.894 -14.533 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.474 11.083 -13.157 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.195 14.020 -13.770 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.784 13.428 -12.143 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.876 14.785 -12.852 1.00 25.33 H new ATOM 403 N CYS A 30 -5.319 10.451 -13.370 1.00 53.41 N ATOM 404 CA CYS A 30 -4.370 9.547 -14.010 1.00 41.30 C ATOM 405 C CYS A 30 -4.572 9.528 -15.522 1.00 25.25 C ATOM 406 O CYS A 30 -5.621 9.110 -16.013 1.00 21.13 O ATOM 407 CB CYS A 30 -4.520 8.133 -13.446 1.00 21.42 C ATOM 408 SG CYS A 30 -3.884 7.937 -11.750 1.00 35.13 S ATOM 0 H CYS A 30 -6.095 9.984 -12.901 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.364 9.909 -13.800 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.574 7.857 -13.461 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.999 7.435 -14.101 1.00 21.42 H new ATOM 413 N ARG A 31 -3.561 9.984 -16.254 1.00 40.45 N ATOM 414 CA ARG A 31 -3.628 10.020 -17.710 1.00 64.32 C ATOM 415 C ARG A 31 -2.480 9.226 -18.327 1.00 34.10 C ATOM 416 O ARG A 31 -1.387 9.153 -17.763 1.00 65.24 O ATOM 417 CB ARG A 31 -3.588 11.466 -18.208 1.00 12.21 C ATOM 418 CG ARG A 31 -4.501 12.402 -17.434 1.00 50.23 C ATOM 419 CD ARG A 31 -5.952 11.950 -17.505 1.00 54.31 C ATOM 420 NE ARG A 31 -6.881 13.069 -17.372 1.00 22.22 N ATOM 421 CZ ARG A 31 -8.200 12.943 -17.457 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.743 11.753 -17.674 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -8.980 14.008 -17.324 1.00 55.12 N ATOM 0 H ARG A 31 -2.686 10.334 -15.863 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.569 9.563 -18.017 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.564 11.835 -18.144 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.869 11.487 -19.261 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.182 12.444 -16.392 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.413 13.412 -17.835 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.128 11.444 -18.454 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -6.144 11.223 -16.716 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.495 13.998 -17.205 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.147 10.931 -17.776 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.757 11.659 -17.739 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -8.567 14.925 -17.156 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -9.993 13.910 -17.390 1.00 55.12 H new ATOM 437 N LYS A 32 -2.734 8.632 -19.488 1.00 34.25 N ATOM 438 CA LYS A 32 -1.723 7.844 -20.183 1.00 41.02 C ATOM 439 C LYS A 32 -0.516 8.704 -20.544 1.00 2.35 C ATOM 440 O LYS A 32 0.620 8.370 -20.206 1.00 4.25 O ATOM 441 CB LYS A 32 -2.315 7.220 -21.449 1.00 14.22 C ATOM 442 CG LYS A 32 -3.480 6.285 -21.179 1.00 2.32 C ATOM 443 CD LYS A 32 -3.855 5.489 -22.417 1.00 65.34 C ATOM 444 CE LYS A 32 -4.309 6.398 -23.549 1.00 72.13 C ATOM 445 NZ LYS A 32 -5.237 5.702 -24.482 1.00 63.44 N1+ ATOM 0 H LYS A 32 -3.633 8.681 -19.968 1.00 34.25 H new ATOM 0 HA LYS A 32 -1.394 7.050 -19.513 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -2.646 8.016 -22.116 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -1.533 6.670 -21.973 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -3.219 5.601 -20.371 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -4.341 6.863 -20.842 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -2.999 4.899 -22.744 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -4.651 4.787 -22.172 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -4.803 7.276 -23.133 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -3.439 6.753 -24.101 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -5.523 6.355 -25.239 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -4.758 4.878 -24.898 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -6.080 5.385 -23.961 1.00 63.44 H new TER 459 LYS A 32