USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 VAL N :NH3+ -169:sc= -0.625 (180deg=-0.857) USER MOD Single : A 2 SER OG : rot 130:sc= 0.801 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.401 X(o=-0.4,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.00714) USER MOD Single : A 16 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.088) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0.00697 (180deg=-0.0229) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.800 0.270 -0.638 1.00 1.00 N ATOM 2 CA VAL A 1 1.742 0.145 -1.794 1.00 1.00 C ATOM 3 C VAL A 1 3.185 0.356 -1.313 1.00 1.00 C ATOM 4 O VAL A 1 3.436 1.088 -0.370 1.00 1.00 O ATOM 5 CB VAL A 1 1.403 1.189 -2.874 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.074 1.101 -3.236 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.718 2.600 -2.359 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.146 -0.054 -0.924 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.141 -0.313 0.152 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.749 1.264 -0.338 1.00 1.00 H new ATOM 0 HA VAL A 1 1.642 -0.853 -2.221 1.00 1.00 H new ATOM 0 HB VAL A 1 2.006 0.986 -3.759 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.306 1.843 -4.000 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.296 0.105 -3.618 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.678 1.293 -2.349 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.475 3.331 -3.130 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.125 2.802 -1.467 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.778 2.670 -2.114 1.00 1.00 H new ATOM 19 N SER A 2 4.135 -0.272 -1.959 1.00 1.00 N ATOM 20 CA SER A 2 5.564 -0.113 -1.554 1.00 1.00 C ATOM 21 C SER A 2 6.100 1.215 -2.069 1.00 1.00 C ATOM 22 O SER A 2 5.748 1.665 -3.146 1.00 1.00 O ATOM 23 CB SER A 2 6.407 -1.255 -2.145 1.00 1.00 C ATOM 24 OG SER A 2 7.756 -0.813 -2.336 1.00 1.00 O ATOM 0 H SER A 2 3.980 -0.892 -2.754 1.00 1.00 H new ATOM 0 HA SER A 2 5.625 -0.139 -0.466 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.388 -2.117 -1.478 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.983 -1.579 -3.095 1.00 1.00 H new ATOM 0 HG SER A 2 8.373 -1.463 -1.939 1.00 1.00 H new ATOM 30 N CYS A 3 6.978 1.831 -1.319 1.00 1.00 N ATOM 31 CA CYS A 3 7.579 3.108 -1.761 1.00 1.00 C ATOM 32 C CYS A 3 9.042 2.857 -2.152 1.00 1.00 C ATOM 33 O CYS A 3 9.889 3.725 -2.043 1.00 1.00 O ATOM 34 CB CYS A 3 7.495 4.147 -0.635 1.00 1.00 C ATOM 35 SG CYS A 3 5.814 4.182 0.037 1.00 1.00 S ATOM 0 H CYS A 3 7.302 1.494 -0.412 1.00 1.00 H new ATOM 0 HA CYS A 3 7.034 3.495 -2.622 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.207 3.902 0.153 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.766 5.132 -1.015 1.00 1.00 H new ATOM 40 N GLU A 4 9.334 1.660 -2.619 1.00 1.00 N ATOM 41 CA GLU A 4 10.720 1.317 -3.031 1.00 1.00 C ATOM 42 C GLU A 4 10.680 0.510 -4.333 1.00 1.00 C ATOM 43 O GLU A 4 11.255 0.905 -5.331 1.00 1.00 O ATOM 44 CB GLU A 4 11.400 0.495 -1.932 1.00 1.00 C ATOM 45 CG GLU A 4 12.689 1.194 -1.494 1.00 1.00 C ATOM 46 CD GLU A 4 13.793 0.942 -2.528 1.00 1.00 C ATOM 47 OE1 GLU A 4 13.890 1.721 -3.464 1.00 1.00 O ATOM 48 OE2 GLU A 4 14.523 -0.015 -2.367 1.00 1.00 O ATOM 0 H GLU A 4 8.657 0.905 -2.729 1.00 1.00 H new ATOM 0 HA GLU A 4 11.287 2.234 -3.191 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.729 0.381 -1.081 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.624 -0.507 -2.298 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.515 2.265 -1.388 1.00 1.00 H new ATOM 0 HG3 GLU A 4 13.001 0.823 -0.518 1.00 1.00 H new ATOM 55 N ASP A 5 9.992 -0.603 -4.332 1.00 1.00 N ATOM 56 CA ASP A 5 9.897 -1.438 -5.570 1.00 1.00 C ATOM 57 C ASP A 5 9.035 -0.716 -6.616 1.00 1.00 C ATOM 58 O ASP A 5 9.277 -0.827 -7.804 1.00 1.00 O ATOM 59 CB ASP A 5 9.265 -2.792 -5.230 1.00 1.00 C ATOM 60 CG ASP A 5 9.640 -3.820 -6.304 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.665 -4.465 -6.146 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.898 -3.943 -7.265 1.00 1.00 O ATOM 0 H ASP A 5 9.490 -0.972 -3.524 1.00 1.00 H new ATOM 0 HA ASP A 5 10.897 -1.597 -5.974 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.610 -3.130 -4.253 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.181 -2.694 -5.169 1.00 1.00 H new ATOM 67 N CYS A 6 8.036 0.016 -6.180 1.00 1.00 N ATOM 68 CA CYS A 6 7.153 0.753 -7.140 1.00 1.00 C ATOM 69 C CYS A 6 7.993 1.728 -7.989 1.00 1.00 C ATOM 70 O CYS A 6 7.942 1.669 -9.203 1.00 1.00 O ATOM 71 CB CYS A 6 6.078 1.525 -6.369 1.00 1.00 C ATOM 72 SG CYS A 6 4.514 1.445 -7.270 1.00 1.00 S ATOM 0 H CYS A 6 7.794 0.135 -5.196 1.00 1.00 H new ATOM 0 HA CYS A 6 6.671 0.034 -7.802 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.957 1.103 -5.372 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.383 2.564 -6.240 1.00 1.00 H new ATOM 77 N PRO A 7 8.753 2.590 -7.332 1.00 1.00 N ATOM 78 CA PRO A 7 9.616 3.569 -8.028 1.00 1.00 C ATOM 79 C PRO A 7 10.821 2.872 -8.675 1.00 1.00 C ATOM 80 O PRO A 7 11.278 3.277 -9.730 1.00 1.00 O ATOM 81 CB PRO A 7 10.047 4.535 -6.919 1.00 1.00 C ATOM 82 CG PRO A 7 9.871 3.772 -5.587 1.00 1.00 C ATOM 83 CD PRO A 7 8.830 2.668 -5.855 1.00 1.00 C ATOM 0 HA PRO A 7 9.106 4.082 -8.844 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.083 4.846 -7.055 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.438 5.439 -6.933 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.817 3.343 -5.257 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.532 4.442 -4.797 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.138 1.717 -5.422 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.863 2.918 -5.419 1.00 1.00 H new ATOM 91 N GLU A 8 11.330 1.818 -8.070 1.00 1.00 N ATOM 92 CA GLU A 8 12.490 1.091 -8.674 1.00 1.00 C ATOM 93 C GLU A 8 12.058 0.496 -10.011 1.00 1.00 C ATOM 94 O GLU A 8 12.720 0.660 -11.025 1.00 1.00 O ATOM 95 CB GLU A 8 12.955 -0.024 -7.738 1.00 1.00 C ATOM 96 CG GLU A 8 13.878 0.542 -6.659 1.00 1.00 C ATOM 97 CD GLU A 8 14.254 -0.551 -5.657 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.363 -1.059 -4.995 1.00 1.00 O ATOM 99 OE2 GLU A 8 15.430 -0.865 -5.567 1.00 1.00 O ATOM 0 H GLU A 8 10.991 1.435 -7.188 1.00 1.00 H new ATOM 0 HA GLU A 8 13.316 1.785 -8.827 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.092 -0.503 -7.274 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.478 -0.792 -8.308 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.779 0.950 -7.118 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.383 1.364 -6.142 1.00 1.00 H new ATOM 106 N HIS A 9 10.933 -0.161 -10.022 1.00 1.00 N ATOM 107 CA HIS A 9 10.418 -0.751 -11.290 1.00 1.00 C ATOM 108 C HIS A 9 10.032 0.371 -12.243 1.00 1.00 C ATOM 109 O HIS A 9 10.053 0.207 -13.449 1.00 1.00 O ATOM 110 CB HIS A 9 9.202 -1.638 -11.003 1.00 1.00 C ATOM 111 CG HIS A 9 9.128 -2.736 -12.030 1.00 1.00 C ATOM 112 ND1 HIS A 9 8.672 -2.513 -13.320 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.451 -4.069 -11.972 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.732 -3.684 -13.979 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.200 -4.665 -13.204 1.00 1.00 N ATOM 0 H HIS A 9 10.344 -0.316 -9.204 1.00 1.00 H new ATOM 0 HA HIS A 9 11.195 -1.365 -11.746 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.278 -2.065 -10.003 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.290 -1.042 -11.026 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.841 -4.578 -11.103 1.00 1.00 H new ATOM 0 HE1 HIS A 9 8.437 -3.815 -15.010 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.343 -5.642 -13.460 1.00 1.00 H new ATOM 123 N CYS A 10 9.722 1.530 -11.709 1.00 1.00 N ATOM 124 CA CYS A 10 9.384 2.684 -12.582 1.00 1.00 C ATOM 125 C CYS A 10 10.688 3.188 -13.210 1.00 1.00 C ATOM 126 O CYS A 10 10.707 3.641 -14.338 1.00 1.00 O ATOM 127 CB CYS A 10 8.741 3.800 -11.746 1.00 1.00 C ATOM 128 SG CYS A 10 7.236 4.382 -12.566 1.00 1.00 S ATOM 0 H CYS A 10 9.690 1.720 -10.707 1.00 1.00 H new ATOM 0 HA CYS A 10 8.677 2.385 -13.356 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.504 3.430 -10.748 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.442 4.625 -11.622 1.00 1.00 H new ATOM 133 N SER A 11 11.786 3.073 -12.488 1.00 1.00 N ATOM 134 CA SER A 11 13.108 3.515 -13.034 1.00 1.00 C ATOM 135 C SER A 11 13.435 2.684 -14.276 1.00 1.00 C ATOM 136 O SER A 11 14.056 3.168 -15.210 1.00 1.00 O ATOM 137 CB SER A 11 14.196 3.311 -11.974 1.00 1.00 C ATOM 138 OG SER A 11 15.231 4.265 -12.175 1.00 1.00 O ATOM 0 H SER A 11 11.818 2.691 -11.543 1.00 1.00 H new ATOM 0 HA SER A 11 13.064 4.571 -13.300 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.773 3.421 -10.976 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.599 2.300 -12.040 1.00 1.00 H new ATOM 0 HG SER A 11 15.928 4.139 -11.498 1.00 1.00 H new ATOM 144 N THR A 12 13.009 1.435 -14.284 1.00 1.00 N ATOM 145 CA THR A 12 13.251 0.520 -15.447 1.00 1.00 C ATOM 146 C THR A 12 13.124 1.289 -16.773 1.00 1.00 C ATOM 147 O THR A 12 13.970 1.181 -17.641 1.00 1.00 O ATOM 148 CB THR A 12 12.204 -0.592 -15.418 1.00 1.00 C ATOM 149 OG1 THR A 12 12.324 -1.326 -14.204 1.00 1.00 O ATOM 150 CG2 THR A 12 12.412 -1.535 -16.606 1.00 1.00 C ATOM 0 H THR A 12 12.493 1.007 -13.515 1.00 1.00 H new ATOM 0 HA THR A 12 14.257 0.106 -15.374 1.00 1.00 H new ATOM 0 HB THR A 12 11.210 -0.149 -15.481 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.651 -2.038 -14.185 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.662 -2.325 -16.579 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.316 -0.975 -17.536 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.407 -1.977 -16.550 1.00 1.00 H new ATOM 158 N GLN A 13 12.070 2.060 -16.931 1.00 1.00 N ATOM 159 CA GLN A 13 11.881 2.836 -18.194 1.00 1.00 C ATOM 160 C GLN A 13 11.993 4.339 -17.891 1.00 1.00 C ATOM 161 O GLN A 13 11.110 5.113 -18.221 1.00 1.00 O ATOM 162 CB GLN A 13 10.499 2.518 -18.783 1.00 1.00 C ATOM 163 CG GLN A 13 10.442 1.043 -19.197 1.00 1.00 C ATOM 164 CD GLN A 13 9.188 0.391 -18.607 1.00 1.00 C ATOM 165 OE1 GLN A 13 8.277 0.035 -19.330 1.00 1.00 O ATOM 166 NE2 GLN A 13 9.099 0.218 -17.315 1.00 1.00 N ATOM 0 H GLN A 13 11.334 2.183 -16.236 1.00 1.00 H new ATOM 0 HA GLN A 13 12.649 2.560 -18.916 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.722 2.730 -18.048 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.305 3.156 -19.645 1.00 1.00 H new ATOM 0 HG2 GLN A 13 10.430 0.960 -20.284 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.333 0.522 -18.848 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.862 0.516 -16.707 1.00 1.00 H new ATOM 0 HE22 GLN A 13 8.267 -0.215 -16.915 1.00 1.00 H new ATOM 175 N LYS A 14 13.076 4.744 -17.249 1.00 1.00 N ATOM 176 CA LYS A 14 13.290 6.191 -16.887 1.00 1.00 C ATOM 177 C LYS A 14 11.993 6.798 -16.330 1.00 1.00 C ATOM 178 O LYS A 14 11.650 7.938 -16.601 1.00 1.00 O ATOM 179 CB LYS A 14 13.793 6.983 -18.112 1.00 1.00 C ATOM 180 CG LYS A 14 12.747 6.979 -19.234 1.00 1.00 C ATOM 181 CD LYS A 14 13.173 7.956 -20.336 1.00 1.00 C ATOM 182 CE LYS A 14 13.921 7.200 -21.437 1.00 1.00 C ATOM 183 NZ LYS A 14 15.391 7.384 -21.262 1.00 1.00 N ATOM 0 H LYS A 14 13.830 4.122 -16.958 1.00 1.00 H new ATOM 0 HA LYS A 14 14.053 6.251 -16.111 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.015 8.009 -17.820 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.723 6.546 -18.475 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.643 5.975 -19.644 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.772 7.264 -18.838 1.00 1.00 H new ATOM 0 HD2 LYS A 14 12.297 8.452 -20.753 1.00 1.00 H new ATOM 0 HD3 LYS A 14 13.811 8.734 -19.918 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.670 6.140 -21.399 1.00 1.00 H new ATOM 0 HE3 LYS A 14 13.613 7.565 -22.417 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 15.896 6.593 -21.711 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.684 8.278 -21.705 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 15.619 7.409 -20.248 1.00 1.00 H new ATOM 197 N ALA A 15 11.278 6.031 -15.542 1.00 1.00 N ATOM 198 CA ALA A 15 10.001 6.517 -14.939 1.00 1.00 C ATOM 199 C ALA A 15 10.170 6.644 -13.418 1.00 1.00 C ATOM 200 O ALA A 15 11.138 6.164 -12.851 1.00 1.00 O ATOM 201 CB ALA A 15 8.886 5.514 -15.256 1.00 1.00 C ATOM 0 H ALA A 15 11.531 5.076 -15.289 1.00 1.00 H new ATOM 0 HA ALA A 15 9.743 7.492 -15.352 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.950 5.861 -14.819 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.772 5.426 -16.336 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.143 4.541 -14.838 1.00 1.00 H new ATOM 207 N GLN A 16 9.238 7.284 -12.755 1.00 1.00 N ATOM 208 CA GLN A 16 9.342 7.444 -11.271 1.00 1.00 C ATOM 209 C GLN A 16 7.971 7.221 -10.626 1.00 1.00 C ATOM 210 O GLN A 16 6.989 7.839 -10.998 1.00 1.00 O ATOM 211 CB GLN A 16 9.839 8.856 -10.940 1.00 1.00 C ATOM 212 CG GLN A 16 11.364 8.913 -11.079 1.00 1.00 C ATOM 213 CD GLN A 16 12.015 8.050 -9.990 1.00 1.00 C ATOM 214 OE1 GLN A 16 12.486 6.963 -10.264 1.00 1.00 O ATOM 215 NE2 GLN A 16 12.064 8.493 -8.763 1.00 1.00 N ATOM 0 H GLN A 16 8.409 7.703 -13.178 1.00 1.00 H new ATOM 0 HA GLN A 16 10.046 6.709 -10.881 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.376 9.581 -11.609 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.546 9.126 -9.925 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.662 8.557 -12.065 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.708 9.944 -10.994 1.00 1.00 H new ATOM 0 HE21 GLN A 16 11.669 9.405 -8.534 1.00 1.00 H new ATOM 0 HE22 GLN A 16 12.498 7.927 -8.033 1.00 1.00 H new ATOM 224 N ALA A 17 7.904 6.342 -9.655 1.00 1.00 N ATOM 225 CA ALA A 17 6.616 6.064 -8.970 1.00 1.00 C ATOM 226 C ALA A 17 6.578 6.829 -7.642 1.00 1.00 C ATOM 227 O ALA A 17 7.264 6.480 -6.696 1.00 1.00 O ATOM 228 CB ALA A 17 6.478 4.562 -8.713 1.00 1.00 C ATOM 0 H ALA A 17 8.698 5.803 -9.309 1.00 1.00 H new ATOM 0 HA ALA A 17 5.788 6.389 -9.600 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.531 4.364 -8.210 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.504 4.027 -9.662 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.301 4.224 -8.083 1.00 1.00 H new ATOM 234 N LYS A 18 5.787 7.872 -7.572 1.00 1.00 N ATOM 235 CA LYS A 18 5.705 8.673 -6.311 1.00 1.00 C ATOM 236 C LYS A 18 4.828 7.940 -5.286 1.00 1.00 C ATOM 237 O LYS A 18 3.618 7.882 -5.409 1.00 1.00 O ATOM 238 CB LYS A 18 5.133 10.073 -6.594 1.00 1.00 C ATOM 239 CG LYS A 18 3.858 9.970 -7.442 1.00 1.00 C ATOM 240 CD LYS A 18 4.116 10.558 -8.834 1.00 1.00 C ATOM 241 CE LYS A 18 3.786 12.052 -8.833 1.00 1.00 C ATOM 242 NZ LYS A 18 5.046 12.844 -8.753 1.00 1.00 N ATOM 0 H LYS A 18 5.195 8.203 -8.334 1.00 1.00 H new ATOM 0 HA LYS A 18 6.710 8.789 -5.905 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.912 10.579 -5.654 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.876 10.678 -7.115 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.550 8.928 -7.528 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.042 10.505 -6.956 1.00 1.00 H new ATOM 0 HD2 LYS A 18 5.158 10.406 -9.116 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.507 10.042 -9.576 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.237 12.314 -9.738 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.140 12.291 -7.988 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 4.825 13.857 -8.838 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 5.510 12.666 -7.840 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 5.683 12.563 -9.526 1.00 1.00 H new ATOM 256 N CYS A 19 5.448 7.375 -4.274 1.00 1.00 N ATOM 257 CA CYS A 19 4.687 6.634 -3.223 1.00 1.00 C ATOM 258 C CYS A 19 4.327 7.606 -2.090 1.00 1.00 C ATOM 259 O CYS A 19 5.174 7.999 -1.306 1.00 1.00 O ATOM 260 CB CYS A 19 5.566 5.501 -2.677 1.00 1.00 C ATOM 261 SG CYS A 19 4.603 4.463 -1.548 1.00 1.00 S ATOM 0 H CYS A 19 6.458 7.398 -4.133 1.00 1.00 H new ATOM 0 HA CYS A 19 3.774 6.213 -3.644 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.951 4.899 -3.500 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.428 5.917 -2.156 1.00 1.00 H new ATOM 266 N ASP A 20 3.075 8.000 -2.005 1.00 1.00 N ATOM 267 CA ASP A 20 2.656 8.953 -0.930 1.00 1.00 C ATOM 268 C ASP A 20 1.293 8.550 -0.370 1.00 1.00 C ATOM 269 O ASP A 20 0.393 8.188 -1.107 1.00 1.00 O ATOM 270 CB ASP A 20 2.579 10.371 -1.511 1.00 1.00 C ATOM 271 CG ASP A 20 2.531 11.394 -0.369 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.590 11.809 0.066 1.00 1.00 O ATOM 273 OD2 ASP A 20 1.434 11.746 0.032 1.00 1.00 O ATOM 0 H ASP A 20 2.329 7.702 -2.633 1.00 1.00 H new ATOM 0 HA ASP A 20 3.388 8.927 -0.123 1.00 1.00 H new ATOM 0 HB2 ASP A 20 3.443 10.562 -2.147 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.693 10.470 -2.139 1.00 1.00 H new ATOM 278 N ASN A 21 1.139 8.608 0.929 1.00 1.00 N ATOM 279 CA ASN A 21 -0.150 8.227 1.569 1.00 1.00 C ATOM 280 C ASN A 21 -0.521 6.798 1.141 1.00 1.00 C ATOM 281 O ASN A 21 -1.668 6.502 0.847 1.00 1.00 O ATOM 282 CB ASN A 21 -1.243 9.212 1.134 1.00 1.00 C ATOM 283 CG ASN A 21 -2.168 9.511 2.316 1.00 1.00 C ATOM 284 OD1 ASN A 21 -1.996 10.499 3.003 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.151 8.693 2.588 1.00 1.00 N ATOM 0 H ASN A 21 1.865 8.908 1.580 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.054 8.262 2.654 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -0.791 10.135 0.771 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.817 8.792 0.308 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.771 8.885 3.375 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.298 7.863 2.013 1.00 1.00 H new ATOM 292 N ASP A 22 0.448 5.917 1.090 1.00 1.00 N ATOM 293 CA ASP A 22 0.194 4.506 0.666 1.00 1.00 C ATOM 294 C ASP A 22 -0.320 4.492 -0.776 1.00 1.00 C ATOM 295 O ASP A 22 -1.048 3.600 -1.173 1.00 1.00 O ATOM 296 CB ASP A 22 -0.830 3.866 1.607 1.00 1.00 C ATOM 297 CG ASP A 22 -0.616 2.350 1.657 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.306 1.921 2.325 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.387 1.639 1.031 1.00 1.00 O ATOM 0 H ASP A 22 1.419 6.120 1.328 1.00 1.00 H new ATOM 0 HA ASP A 22 1.120 3.933 0.714 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.732 4.289 2.607 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.841 4.088 1.264 1.00 1.00 H new ATOM 304 N LYS A 23 0.037 5.484 -1.565 1.00 1.00 N ATOM 305 CA LYS A 23 -0.424 5.542 -2.975 1.00 1.00 C ATOM 306 C LYS A 23 0.775 5.763 -3.901 1.00 1.00 C ATOM 307 O LYS A 23 1.361 6.830 -3.927 1.00 1.00 O ATOM 308 CB LYS A 23 -1.426 6.694 -3.106 1.00 1.00 C ATOM 309 CG LYS A 23 -1.615 7.068 -4.577 1.00 1.00 C ATOM 310 CD LYS A 23 -1.190 8.524 -4.805 1.00 1.00 C ATOM 311 CE LYS A 23 -1.876 9.436 -3.782 1.00 1.00 C ATOM 312 NZ LYS A 23 -2.155 10.765 -4.401 1.00 1.00 N ATOM 0 H LYS A 23 0.635 6.259 -1.279 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.905 4.606 -3.258 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.383 6.404 -2.672 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.071 7.559 -2.546 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.024 6.405 -5.209 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.658 6.936 -4.864 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -0.107 8.614 -4.716 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -1.454 8.835 -5.816 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.806 8.981 -3.440 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.240 9.559 -2.905 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.620 11.381 -3.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.261 11.200 -4.706 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.778 10.641 -5.224 1.00 1.00 H new ATOM 326 N CYS A 24 1.143 4.755 -4.655 1.00 1.00 N ATOM 327 CA CYS A 24 2.306 4.881 -5.585 1.00 1.00 C ATOM 328 C CYS A 24 1.803 5.268 -6.980 1.00 1.00 C ATOM 329 O CYS A 24 0.976 4.588 -7.565 1.00 1.00 O ATOM 330 CB CYS A 24 3.046 3.537 -5.650 1.00 1.00 C ATOM 331 SG CYS A 24 3.847 3.352 -7.265 1.00 1.00 S ATOM 0 H CYS A 24 0.683 3.845 -4.665 1.00 1.00 H new ATOM 0 HA CYS A 24 2.987 5.652 -5.225 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.791 3.483 -4.856 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.346 2.718 -5.486 1.00 1.00 H new ATOM 336 N VAL A 25 2.300 6.360 -7.517 1.00 1.00 N ATOM 337 CA VAL A 25 1.863 6.805 -8.880 1.00 1.00 C ATOM 338 C VAL A 25 3.061 6.743 -9.835 1.00 1.00 C ATOM 339 O VAL A 25 3.956 7.569 -9.780 1.00 1.00 O ATOM 340 CB VAL A 25 1.322 8.240 -8.811 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.564 8.564 -10.101 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.371 8.381 -7.619 1.00 1.00 C ATOM 0 H VAL A 25 2.990 6.962 -7.069 1.00 1.00 H new ATOM 0 HA VAL A 25 1.072 6.149 -9.244 1.00 1.00 H new ATOM 0 HB VAL A 25 2.157 8.930 -8.692 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.180 9.583 -10.051 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.238 8.471 -10.952 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.267 7.869 -10.219 1.00 1.00 H new ATOM 0 HG21 VAL A 25 -0.009 9.402 -7.576 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.462 7.688 -7.734 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.907 8.154 -6.697 1.00 1.00 H new ATOM 352 N CYS A 26 3.082 5.760 -10.706 1.00 1.00 N ATOM 353 CA CYS A 26 4.213 5.616 -11.670 1.00 1.00 C ATOM 354 C CYS A 26 4.041 6.607 -12.831 1.00 1.00 C ATOM 355 O CYS A 26 3.000 6.662 -13.463 1.00 1.00 O ATOM 356 CB CYS A 26 4.240 4.185 -12.220 1.00 1.00 C ATOM 357 SG CYS A 26 5.750 3.352 -11.671 1.00 1.00 S ATOM 0 H CYS A 26 2.357 5.048 -10.788 1.00 1.00 H new ATOM 0 HA CYS A 26 5.150 5.827 -11.154 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.364 3.636 -11.876 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.198 4.202 -13.309 1.00 1.00 H new ATOM 362 N GLU A 27 5.062 7.382 -13.112 1.00 1.00 N ATOM 363 CA GLU A 27 4.982 8.372 -14.233 1.00 1.00 C ATOM 364 C GLU A 27 6.299 8.352 -15.028 1.00 1.00 C ATOM 365 O GLU A 27 7.366 8.456 -14.455 1.00 1.00 O ATOM 366 CB GLU A 27 4.736 9.782 -13.670 1.00 1.00 C ATOM 367 CG GLU A 27 5.671 10.049 -12.483 1.00 1.00 C ATOM 368 CD GLU A 27 6.080 11.525 -12.471 1.00 1.00 C ATOM 369 OE1 GLU A 27 5.382 12.306 -11.847 1.00 1.00 O ATOM 370 OE2 GLU A 27 7.087 11.846 -13.083 1.00 1.00 O ATOM 0 H GLU A 27 5.950 7.371 -12.611 1.00 1.00 H new ATOM 0 HA GLU A 27 4.156 8.104 -14.892 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.903 10.527 -14.448 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.698 9.879 -13.353 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.171 9.792 -11.549 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.556 9.417 -12.555 1.00 1.00 H new ATOM 377 N PRO A 28 6.180 8.211 -16.333 1.00 1.00 N ATOM 378 CA PRO A 28 7.346 8.166 -17.238 1.00 1.00 C ATOM 379 C PRO A 28 7.921 9.571 -17.458 1.00 1.00 C ATOM 380 O PRO A 28 7.203 10.503 -17.780 1.00 1.00 O ATOM 381 CB PRO A 28 6.772 7.593 -18.538 1.00 1.00 C ATOM 382 CG PRO A 28 5.251 7.871 -18.503 1.00 1.00 C ATOM 383 CD PRO A 28 4.878 8.089 -17.024 1.00 1.00 C ATOM 0 HA PRO A 28 8.168 7.570 -16.843 1.00 1.00 H new ATOM 0 HB2 PRO A 28 7.233 8.063 -19.407 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.970 6.524 -18.612 1.00 1.00 H new ATOM 0 HG2 PRO A 28 5.004 8.750 -19.099 1.00 1.00 H new ATOM 0 HG3 PRO A 28 4.694 7.034 -18.924 1.00 1.00 H new ATOM 0 HD2 PRO A 28 4.273 8.987 -16.894 1.00 1.00 H new ATOM 0 HD3 PRO A 28 4.297 7.254 -16.633 1.00 1.00 H new ATOM 391 N ILE A 29 9.213 9.724 -17.287 1.00 1.00 N ATOM 392 CA ILE A 29 9.858 11.061 -17.482 1.00 1.00 C ATOM 393 C ILE A 29 10.835 10.991 -18.667 1.00 1.00 C ATOM 394 O ILE A 29 10.653 11.754 -19.602 1.00 1.00 O ATOM 395 CB ILE A 29 10.614 11.461 -16.205 1.00 1.00 C ATOM 396 CG1 ILE A 29 9.651 11.450 -15.013 1.00 1.00 C ATOM 397 CG2 ILE A 29 11.196 12.867 -16.372 1.00 1.00 C ATOM 398 CD1 ILE A 29 9.945 10.239 -14.125 1.00 1.00 C ATOM 399 OXT ILE A 29 11.747 10.178 -18.622 1.00 1.00 O ATOM 0 H ILE A 29 9.852 8.975 -17.019 1.00 1.00 H new ATOM 0 HA ILE A 29 9.092 11.807 -17.691 1.00 1.00 H new ATOM 0 HB ILE A 29 11.422 10.751 -16.028 1.00 1.00 H new ATOM 0 HG12 ILE A 29 9.758 12.370 -14.438 1.00 1.00 H new ATOM 0 HG13 ILE A 29 8.620 11.413 -15.366 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.732 13.149 -15.466 1.00 1.00 H new ATOM 0 HG22 ILE A 29 11.883 12.878 -17.218 1.00 1.00 H new ATOM 0 HG23 ILE A 29 10.388 13.576 -16.551 1.00 1.00 H new ATOM 0 HD11 ILE A 29 9.259 10.234 -13.278 1.00 1.00 H new ATOM 0 HD12 ILE A 29 9.815 9.324 -14.703 1.00 1.00 H new ATOM 0 HD13 ILE A 29 10.971 10.296 -13.760 1.00 1.00 H new TER 411 ILE A 29