USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 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+ -141:sc= -0.564 (180deg=-0.823) USER MOD Single : A 2 SER OG : rot 136:sc= 0.546 USER MOD Single : A 9 HIS : no HD1:sc= -0.0564 X(o=-0.056,f=0) USER MOD Single : A 11 SER OG : rot -85:sc= 1.24 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.435 X(o=-0.44,f=-0.032) USER MOD Single : A 14 LYS NZ :NH3+ 129:sc= -0.0389 (180deg=-0.354) USER MOD Single : A 16 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.00222 X(o=0.0022,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.740 0.226 -0.858 1.00 1.00 N ATOM 2 CA VAL A 1 1.662 0.223 -2.037 1.00 1.00 C ATOM 3 C VAL A 1 3.117 0.317 -1.561 1.00 1.00 C ATOM 4 O VAL A 1 3.411 0.923 -0.545 1.00 1.00 O ATOM 5 CB VAL A 1 1.348 1.413 -2.964 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.139 1.434 -3.300 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.734 2.731 -2.279 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.041 -0.439 -1.027 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.263 -0.063 -0.007 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.356 1.183 -0.720 1.00 1.00 H new ATOM 0 HA VAL A 1 1.519 -0.706 -2.589 1.00 1.00 H new ATOM 0 HB VAL A 1 1.925 1.302 -3.882 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.352 2.278 -3.956 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.411 0.506 -3.803 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.718 1.532 -2.382 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.508 3.566 -2.943 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.168 2.840 -1.354 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.800 2.725 -2.054 1.00 1.00 H new ATOM 19 N SER A 2 4.029 -0.270 -2.294 1.00 1.00 N ATOM 20 CA SER A 2 5.468 -0.223 -1.899 1.00 1.00 C ATOM 21 C SER A 2 6.071 1.115 -2.307 1.00 1.00 C ATOM 22 O SER A 2 5.661 1.727 -3.279 1.00 1.00 O ATOM 23 CB SER A 2 6.239 -1.349 -2.604 1.00 1.00 C ATOM 24 OG SER A 2 7.628 -1.010 -2.679 1.00 1.00 O ATOM 0 H SER A 2 3.836 -0.783 -3.154 1.00 1.00 H new ATOM 0 HA SER A 2 5.540 -0.347 -0.818 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.112 -2.285 -2.060 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.838 -1.505 -3.606 1.00 1.00 H new ATOM 0 HG SER A 2 8.169 -1.792 -2.440 1.00 1.00 H new ATOM 30 N CYS A 3 7.070 1.555 -1.585 1.00 1.00 N ATOM 31 CA CYS A 3 7.745 2.828 -1.930 1.00 1.00 C ATOM 32 C CYS A 3 9.208 2.532 -2.284 1.00 1.00 C ATOM 33 O CYS A 3 10.079 3.373 -2.147 1.00 1.00 O ATOM 34 CB CYS A 3 7.649 3.803 -0.751 1.00 1.00 C ATOM 35 SG CYS A 3 5.929 3.900 -0.196 1.00 1.00 S ATOM 0 H CYS A 3 7.445 1.078 -0.765 1.00 1.00 H new ATOM 0 HA CYS A 3 7.260 3.292 -2.789 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.289 3.469 0.066 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.003 4.790 -1.050 1.00 1.00 H new ATOM 40 N GLU A 4 9.462 1.336 -2.762 1.00 1.00 N ATOM 41 CA GLU A 4 10.841 0.941 -3.156 1.00 1.00 C ATOM 42 C GLU A 4 10.775 0.151 -4.471 1.00 1.00 C ATOM 43 O GLU A 4 11.454 0.477 -5.431 1.00 1.00 O ATOM 44 CB GLU A 4 11.488 0.094 -2.051 1.00 1.00 C ATOM 45 CG GLU A 4 10.481 -0.911 -1.484 1.00 1.00 C ATOM 46 CD GLU A 4 11.001 -1.463 -0.154 1.00 1.00 C ATOM 47 OE1 GLU A 4 11.707 -2.461 -0.183 1.00 1.00 O ATOM 48 OE2 GLU A 4 10.684 -0.884 0.864 1.00 1.00 O ATOM 0 H GLU A 4 8.757 0.611 -2.895 1.00 1.00 H new ATOM 0 HA GLU A 4 11.452 1.832 -3.299 1.00 1.00 H new ATOM 0 HB2 GLU A 4 12.353 -0.435 -2.450 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.851 0.742 -1.254 1.00 1.00 H new ATOM 0 HG2 GLU A 4 9.515 -0.429 -1.336 1.00 1.00 H new ATOM 0 HG3 GLU A 4 10.326 -1.725 -2.192 1.00 1.00 H new ATOM 55 N ASP A 5 9.940 -0.855 -4.532 1.00 1.00 N ATOM 56 CA ASP A 5 9.796 -1.651 -5.787 1.00 1.00 C ATOM 57 C ASP A 5 8.990 -0.834 -6.805 1.00 1.00 C ATOM 58 O ASP A 5 9.230 -0.905 -7.997 1.00 1.00 O ATOM 59 CB ASP A 5 9.066 -2.965 -5.483 1.00 1.00 C ATOM 60 CG ASP A 5 9.184 -3.914 -6.681 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.221 -4.547 -6.811 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.238 -3.991 -7.447 1.00 1.00 O ATOM 0 H ASP A 5 9.348 -1.161 -3.760 1.00 1.00 H new ATOM 0 HA ASP A 5 10.781 -1.878 -6.195 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.492 -3.431 -4.595 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.016 -2.767 -5.266 1.00 1.00 H new ATOM 67 N CYS A 6 8.040 -0.048 -6.336 1.00 1.00 N ATOM 68 CA CYS A 6 7.214 0.787 -7.257 1.00 1.00 C ATOM 69 C CYS A 6 8.128 1.750 -8.039 1.00 1.00 C ATOM 70 O CYS A 6 8.077 1.773 -9.254 1.00 1.00 O ATOM 71 CB CYS A 6 6.187 1.585 -6.444 1.00 1.00 C ATOM 72 SG CYS A 6 4.628 1.691 -7.361 1.00 1.00 S ATOM 0 H CYS A 6 7.806 0.046 -5.348 1.00 1.00 H new ATOM 0 HA CYS A 6 6.689 0.142 -7.961 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.021 1.105 -5.480 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.569 2.585 -6.240 1.00 1.00 H new ATOM 77 N PRO A 7 8.948 2.507 -7.325 1.00 1.00 N ATOM 78 CA PRO A 7 9.890 3.458 -7.951 1.00 1.00 C ATOM 79 C PRO A 7 11.047 2.705 -8.620 1.00 1.00 C ATOM 80 O PRO A 7 11.553 3.130 -9.644 1.00 1.00 O ATOM 81 CB PRO A 7 10.375 4.322 -6.782 1.00 1.00 C ATOM 82 CG PRO A 7 10.129 3.495 -5.501 1.00 1.00 C ATOM 83 CD PRO A 7 9.022 2.481 -5.845 1.00 1.00 C ATOM 0 HA PRO A 7 9.435 4.057 -8.739 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.432 4.566 -6.891 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.832 5.267 -6.745 1.00 1.00 H new ATOM 0 HG2 PRO A 7 11.040 2.985 -5.187 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.824 4.138 -4.676 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.267 1.485 -5.476 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.070 2.763 -5.394 1.00 1.00 H new ATOM 91 N GLU A 8 11.457 1.581 -8.067 1.00 1.00 N ATOM 92 CA GLU A 8 12.566 0.795 -8.690 1.00 1.00 C ATOM 93 C GLU A 8 12.119 0.312 -10.069 1.00 1.00 C ATOM 94 O GLU A 8 12.805 0.500 -11.062 1.00 1.00 O ATOM 95 CB GLU A 8 12.912 -0.398 -7.797 1.00 1.00 C ATOM 96 CG GLU A 8 13.924 -1.308 -8.503 1.00 1.00 C ATOM 97 CD GLU A 8 13.212 -2.556 -9.044 1.00 1.00 C ATOM 98 OE1 GLU A 8 12.839 -3.399 -8.240 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.050 -2.648 -10.250 1.00 1.00 O ATOM 0 H GLU A 8 11.069 1.179 -7.213 1.00 1.00 H new ATOM 0 HA GLU A 8 13.452 1.420 -8.797 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.325 -0.047 -6.851 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.008 -0.960 -7.561 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.404 -0.769 -9.320 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.711 -1.600 -7.808 1.00 1.00 H new ATOM 106 N HIS A 9 10.959 -0.276 -10.138 1.00 1.00 N ATOM 107 CA HIS A 9 10.442 -0.754 -11.452 1.00 1.00 C ATOM 108 C HIS A 9 10.108 0.446 -12.327 1.00 1.00 C ATOM 109 O HIS A 9 10.104 0.354 -13.541 1.00 1.00 O ATOM 110 CB HIS A 9 9.197 -1.618 -11.246 1.00 1.00 C ATOM 111 CG HIS A 9 9.611 -3.052 -11.058 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.562 -3.977 -12.089 1.00 1.00 N ATOM 113 CD2 HIS A 9 10.091 -3.730 -9.968 1.00 1.00 C ATOM 114 CE1 HIS A 9 10.003 -5.151 -11.600 1.00 1.00 C ATOM 115 NE2 HIS A 9 10.336 -5.057 -10.312 1.00 1.00 N ATOM 0 H HIS A 9 10.345 -0.447 -9.342 1.00 1.00 H new ATOM 0 HA HIS A 9 11.205 -1.359 -11.942 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.640 -1.271 -10.375 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.533 -1.529 -12.106 1.00 1.00 H new ATOM 0 HD2 HIS A 9 10.254 -3.300 -8.991 1.00 1.00 H new ATOM 0 HE1 HIS A 9 10.078 -6.059 -12.180 1.00 1.00 H new ATOM 0 HE2 HIS A 9 10.693 -5.798 -9.709 1.00 1.00 H new ATOM 123 N CYS A 10 9.867 1.584 -11.719 1.00 1.00 N ATOM 124 CA CYS A 10 9.580 2.804 -12.514 1.00 1.00 C ATOM 125 C CYS A 10 10.904 3.299 -13.112 1.00 1.00 C ATOM 126 O CYS A 10 10.938 3.829 -14.204 1.00 1.00 O ATOM 127 CB CYS A 10 8.981 3.888 -11.608 1.00 1.00 C ATOM 128 SG CYS A 10 7.384 4.420 -12.275 1.00 1.00 S ATOM 0 H CYS A 10 9.858 1.713 -10.707 1.00 1.00 H new ATOM 0 HA CYS A 10 8.864 2.582 -13.306 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.854 3.502 -10.597 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.661 4.738 -11.542 1.00 1.00 H new ATOM 133 N SER A 11 12.002 3.092 -12.411 1.00 1.00 N ATOM 134 CA SER A 11 13.330 3.528 -12.944 1.00 1.00 C ATOM 135 C SER A 11 13.648 2.724 -14.212 1.00 1.00 C ATOM 136 O SER A 11 14.292 3.218 -15.121 1.00 1.00 O ATOM 137 CB SER A 11 14.421 3.306 -11.882 1.00 1.00 C ATOM 138 OG SER A 11 14.857 1.951 -11.899 1.00 1.00 O ATOM 0 H SER A 11 12.030 2.641 -11.497 1.00 1.00 H new ATOM 0 HA SER A 11 13.298 4.590 -13.188 1.00 1.00 H new ATOM 0 HB2 SER A 11 15.265 3.969 -12.073 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.034 3.559 -10.895 1.00 1.00 H new ATOM 0 HG SER A 11 14.262 1.409 -11.340 1.00 1.00 H new ATOM 144 N THR A 12 13.180 1.491 -14.266 1.00 1.00 N ATOM 145 CA THR A 12 13.415 0.616 -15.464 1.00 1.00 C ATOM 146 C THR A 12 13.243 1.423 -16.762 1.00 1.00 C ATOM 147 O THR A 12 14.043 1.310 -17.673 1.00 1.00 O ATOM 148 CB THR A 12 12.393 -0.523 -15.448 1.00 1.00 C ATOM 149 OG1 THR A 12 12.502 -1.238 -14.224 1.00 1.00 O ATOM 150 CG2 THR A 12 12.660 -1.472 -16.619 1.00 1.00 C ATOM 0 H THR A 12 12.639 1.052 -13.521 1.00 1.00 H new ATOM 0 HA THR A 12 14.431 0.222 -15.425 1.00 1.00 H new ATOM 0 HB THR A 12 11.389 -0.109 -15.541 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.847 -1.967 -14.211 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.931 -2.282 -16.605 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.576 -0.924 -17.558 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.664 -1.887 -16.530 1.00 1.00 H new ATOM 158 N GLN A 13 12.211 2.233 -16.847 1.00 1.00 N ATOM 159 CA GLN A 13 11.985 3.047 -18.083 1.00 1.00 C ATOM 160 C GLN A 13 12.027 4.544 -17.729 1.00 1.00 C ATOM 161 O GLN A 13 11.150 5.303 -18.102 1.00 1.00 O ATOM 162 CB GLN A 13 10.620 2.680 -18.684 1.00 1.00 C ATOM 163 CG GLN A 13 10.824 1.900 -19.987 1.00 1.00 C ATOM 164 CD GLN A 13 11.205 0.451 -19.667 1.00 1.00 C ATOM 165 OE1 GLN A 13 10.376 -0.320 -19.237 1.00 1.00 O ATOM 166 NE2 GLN A 13 12.433 0.053 -19.861 1.00 1.00 N ATOM 0 H GLN A 13 11.516 2.364 -16.112 1.00 1.00 H new ATOM 0 HA GLN A 13 12.766 2.838 -18.814 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.049 2.080 -17.975 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.041 3.584 -18.876 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.911 1.923 -20.583 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.606 2.369 -20.584 1.00 1.00 H new ATOM 0 HE21 GLN A 13 13.129 0.705 -20.223 1.00 1.00 H new ATOM 0 HE22 GLN A 13 12.696 -0.910 -19.650 1.00 1.00 H new ATOM 175 N LYS A 14 13.050 4.960 -17.002 1.00 1.00 N ATOM 176 CA LYS A 14 13.196 6.400 -16.585 1.00 1.00 C ATOM 177 C LYS A 14 11.851 6.958 -16.077 1.00 1.00 C ATOM 178 O LYS A 14 11.534 8.121 -16.255 1.00 1.00 O ATOM 179 CB LYS A 14 13.730 7.239 -17.766 1.00 1.00 C ATOM 180 CG LYS A 14 12.660 7.415 -18.849 1.00 1.00 C ATOM 181 CD LYS A 14 13.002 8.633 -19.712 1.00 1.00 C ATOM 182 CE LYS A 14 13.934 8.213 -20.852 1.00 1.00 C ATOM 183 NZ LYS A 14 13.166 7.432 -21.866 1.00 1.00 N ATOM 0 H LYS A 14 13.800 4.351 -16.676 1.00 1.00 H new ATOM 0 HA LYS A 14 13.913 6.458 -15.766 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.051 8.216 -17.406 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.607 6.753 -18.193 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.605 6.520 -19.469 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.680 7.545 -18.389 1.00 1.00 H new ATOM 0 HD2 LYS A 14 12.090 9.071 -20.118 1.00 1.00 H new ATOM 0 HD3 LYS A 14 13.480 9.400 -19.102 1.00 1.00 H new ATOM 0 HE2 LYS A 14 14.377 9.094 -21.316 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.755 7.612 -20.461 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 13.335 7.830 -22.812 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 13.476 6.440 -21.848 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 12.151 7.481 -21.646 1.00 1.00 H new ATOM 197 N ALA A 15 11.070 6.124 -15.429 1.00 1.00 N ATOM 198 CA ALA A 15 9.748 6.565 -14.886 1.00 1.00 C ATOM 199 C ALA A 15 9.911 6.964 -13.412 1.00 1.00 C ATOM 200 O ALA A 15 10.906 6.651 -12.782 1.00 1.00 O ATOM 201 CB ALA A 15 8.748 5.411 -15.005 1.00 1.00 C ATOM 0 H ALA A 15 11.297 5.145 -15.252 1.00 1.00 H new ATOM 0 HA ALA A 15 9.381 7.422 -15.450 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.781 5.725 -14.611 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.639 5.131 -16.053 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.111 4.555 -14.436 1.00 1.00 H new ATOM 207 N GLN A 16 8.944 7.662 -12.861 1.00 1.00 N ATOM 208 CA GLN A 16 9.043 8.092 -11.430 1.00 1.00 C ATOM 209 C GLN A 16 7.803 7.634 -10.650 1.00 1.00 C ATOM 210 O GLN A 16 6.693 8.044 -10.936 1.00 1.00 O ATOM 211 CB GLN A 16 9.147 9.619 -11.364 1.00 1.00 C ATOM 212 CG GLN A 16 10.452 10.079 -12.021 1.00 1.00 C ATOM 213 CD GLN A 16 10.426 11.599 -12.204 1.00 1.00 C ATOM 214 OE1 GLN A 16 10.131 12.090 -13.275 1.00 1.00 O ATOM 215 NE2 GLN A 16 10.725 12.373 -11.195 1.00 1.00 N ATOM 0 H GLN A 16 8.092 7.952 -13.341 1.00 1.00 H new ATOM 0 HA GLN A 16 9.930 7.640 -10.985 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.295 10.073 -11.870 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.115 9.950 -10.326 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.303 9.791 -11.404 1.00 1.00 H new ATOM 0 HG3 GLN A 16 10.578 9.588 -12.986 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.973 11.964 -10.294 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.710 13.387 -11.308 1.00 1.00 H new ATOM 224 N ALA A 17 7.990 6.792 -9.659 1.00 1.00 N ATOM 225 CA ALA A 17 6.840 6.306 -8.847 1.00 1.00 C ATOM 226 C ALA A 17 6.739 7.142 -7.564 1.00 1.00 C ATOM 227 O ALA A 17 7.539 7.000 -6.654 1.00 1.00 O ATOM 228 CB ALA A 17 7.040 4.831 -8.494 1.00 1.00 C ATOM 0 H ALA A 17 8.899 6.421 -9.381 1.00 1.00 H new ATOM 0 HA ALA A 17 5.919 6.408 -9.421 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.196 4.481 -7.900 1.00 1.00 H new ATOM 0 HB2 ALA A 17 7.108 4.244 -9.410 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.960 4.716 -7.920 1.00 1.00 H new ATOM 234 N LYS A 18 5.768 8.020 -7.495 1.00 1.00 N ATOM 235 CA LYS A 18 5.607 8.883 -6.290 1.00 1.00 C ATOM 236 C LYS A 18 4.760 8.160 -5.232 1.00 1.00 C ATOM 237 O LYS A 18 3.546 8.107 -5.327 1.00 1.00 O ATOM 238 CB LYS A 18 4.924 10.198 -6.695 1.00 1.00 C ATOM 239 CG LYS A 18 4.841 11.135 -5.486 1.00 1.00 C ATOM 240 CD LYS A 18 6.234 11.680 -5.159 1.00 1.00 C ATOM 241 CE LYS A 18 6.247 13.199 -5.352 1.00 1.00 C ATOM 242 NZ LYS A 18 5.818 13.868 -4.088 1.00 1.00 N ATOM 0 H LYS A 18 5.077 8.175 -8.229 1.00 1.00 H new ATOM 0 HA LYS A 18 6.588 9.097 -5.867 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.483 10.676 -7.499 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.924 9.996 -7.079 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.158 11.958 -5.698 1.00 1.00 H new ATOM 0 HG3 LYS A 18 4.438 10.600 -4.626 1.00 1.00 H new ATOM 0 HD2 LYS A 18 6.502 11.431 -4.132 1.00 1.00 H new ATOM 0 HD3 LYS A 18 6.979 11.214 -5.804 1.00 1.00 H new ATOM 0 HE2 LYS A 18 7.247 13.532 -5.630 1.00 1.00 H new ATOM 0 HE3 LYS A 18 5.580 13.478 -6.168 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 5.827 14.899 -4.221 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 4.856 13.559 -3.841 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 6.471 13.612 -3.321 1.00 1.00 H new ATOM 256 N CYS A 19 5.396 7.618 -4.220 1.00 1.00 N ATOM 257 CA CYS A 19 4.643 6.911 -3.136 1.00 1.00 C ATOM 258 C CYS A 19 4.257 7.934 -2.058 1.00 1.00 C ATOM 259 O CYS A 19 5.112 8.516 -1.410 1.00 1.00 O ATOM 260 CB CYS A 19 5.530 5.805 -2.531 1.00 1.00 C ATOM 261 SG CYS A 19 5.324 5.754 -0.729 1.00 1.00 S ATOM 0 H CYS A 19 6.409 7.635 -4.098 1.00 1.00 H new ATOM 0 HA CYS A 19 3.741 6.452 -3.540 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.265 4.840 -2.962 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.575 5.990 -2.780 1.00 1.00 H new ATOM 266 N ASP A 20 2.978 8.162 -1.868 1.00 1.00 N ATOM 267 CA ASP A 20 2.528 9.146 -0.838 1.00 1.00 C ATOM 268 C ASP A 20 1.184 8.709 -0.255 1.00 1.00 C ATOM 269 O ASP A 20 0.270 8.362 -0.980 1.00 1.00 O ATOM 270 CB ASP A 20 2.382 10.534 -1.480 1.00 1.00 C ATOM 271 CG ASP A 20 3.695 11.313 -1.333 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.903 11.895 -0.281 1.00 1.00 O ATOM 273 OD2 ASP A 20 4.469 11.314 -2.275 1.00 1.00 O ATOM 0 H ASP A 20 2.226 7.706 -2.385 1.00 1.00 H new ATOM 0 HA ASP A 20 3.268 9.191 -0.039 1.00 1.00 H new ATOM 0 HB2 ASP A 20 2.125 10.432 -2.534 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.568 11.081 -1.004 1.00 1.00 H new ATOM 278 N ASN A 21 1.067 8.709 1.048 1.00 1.00 N ATOM 279 CA ASN A 21 -0.201 8.279 1.702 1.00 1.00 C ATOM 280 C ASN A 21 -0.568 6.872 1.206 1.00 1.00 C ATOM 281 O ASN A 21 -1.720 6.574 0.940 1.00 1.00 O ATOM 282 CB ASN A 21 -1.317 9.274 1.352 1.00 1.00 C ATOM 283 CG ASN A 21 -2.260 9.431 2.549 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.086 10.320 3.362 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.257 8.601 2.694 1.00 1.00 N ATOM 0 H ASN A 21 1.805 8.992 1.692 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.076 8.256 2.785 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -0.887 10.240 1.086 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.872 8.922 0.483 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.890 8.698 3.488 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.403 7.856 2.013 1.00 1.00 H new ATOM 292 N ASP A 22 0.413 6.013 1.072 1.00 1.00 N ATOM 293 CA ASP A 22 0.166 4.622 0.579 1.00 1.00 C ATOM 294 C ASP A 22 -0.327 4.666 -0.869 1.00 1.00 C ATOM 295 O ASP A 22 -1.041 3.784 -1.311 1.00 1.00 O ATOM 296 CB ASP A 22 -0.869 3.934 1.479 1.00 1.00 C ATOM 297 CG ASP A 22 -0.641 2.417 1.472 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.269 1.970 2.144 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.387 1.729 0.795 1.00 1.00 O ATOM 0 H ASP A 22 1.388 6.220 1.287 1.00 1.00 H new ATOM 0 HA ASP A 22 1.095 4.052 0.613 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.791 4.317 2.496 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.876 4.161 1.129 1.00 1.00 H new ATOM 304 N LYS A 23 0.032 5.689 -1.617 1.00 1.00 N ATOM 305 CA LYS A 23 -0.413 5.793 -3.030 1.00 1.00 C ATOM 306 C LYS A 23 0.800 5.976 -3.947 1.00 1.00 C ATOM 307 O LYS A 23 1.389 7.042 -4.005 1.00 1.00 O ATOM 308 CB LYS A 23 -1.352 6.996 -3.149 1.00 1.00 C ATOM 309 CG LYS A 23 -1.637 7.290 -4.619 1.00 1.00 C ATOM 310 CD LYS A 23 -1.207 8.721 -4.960 1.00 1.00 C ATOM 311 CE LYS A 23 -1.762 9.698 -3.917 1.00 1.00 C ATOM 312 NZ LYS A 23 -2.080 11.001 -4.569 1.00 1.00 N ATOM 0 H LYS A 23 0.620 6.458 -1.296 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.934 4.883 -3.329 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.285 6.794 -2.622 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.901 7.868 -2.676 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.102 6.581 -5.251 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.700 7.162 -4.825 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -0.119 8.786 -4.988 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -1.568 8.991 -5.952 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.658 9.283 -3.456 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.033 9.847 -3.120 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.456 11.662 -3.859 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.216 11.399 -4.989 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.790 10.852 -5.314 1.00 1.00 H new ATOM 326 N CYS A 24 1.174 4.943 -4.664 1.00 1.00 N ATOM 327 CA CYS A 24 2.347 5.034 -5.588 1.00 1.00 C ATOM 328 C CYS A 24 1.876 5.517 -6.965 1.00 1.00 C ATOM 329 O CYS A 24 0.984 4.939 -7.563 1.00 1.00 O ATOM 330 CB CYS A 24 3.000 3.651 -5.720 1.00 1.00 C ATOM 331 SG CYS A 24 4.080 3.627 -7.174 1.00 1.00 S ATOM 0 H CYS A 24 0.712 4.034 -4.648 1.00 1.00 H new ATOM 0 HA CYS A 24 3.074 5.740 -5.188 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.575 3.422 -4.823 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.233 2.882 -5.811 1.00 1.00 H new ATOM 336 N VAL A 25 2.473 6.571 -7.470 1.00 1.00 N ATOM 337 CA VAL A 25 2.075 7.104 -8.809 1.00 1.00 C ATOM 338 C VAL A 25 3.238 6.912 -9.794 1.00 1.00 C ATOM 339 O VAL A 25 4.108 7.757 -9.917 1.00 1.00 O ATOM 340 CB VAL A 25 1.733 8.598 -8.689 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.178 9.108 -10.020 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.682 8.798 -7.594 1.00 1.00 C ATOM 0 H VAL A 25 3.223 7.086 -7.008 1.00 1.00 H new ATOM 0 HA VAL A 25 1.199 6.567 -9.173 1.00 1.00 H new ATOM 0 HB VAL A 25 2.636 9.153 -8.435 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.937 10.167 -9.932 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.924 8.970 -10.802 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.277 8.551 -10.276 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.441 9.858 -7.510 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.219 8.240 -7.848 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.075 8.439 -6.643 1.00 1.00 H new ATOM 352 N CYS A 26 3.257 5.799 -10.489 1.00 1.00 N ATOM 353 CA CYS A 26 4.355 5.530 -11.466 1.00 1.00 C ATOM 354 C CYS A 26 4.092 6.299 -12.767 1.00 1.00 C ATOM 355 O CYS A 26 3.096 6.080 -13.436 1.00 1.00 O ATOM 356 CB CYS A 26 4.426 4.026 -11.761 1.00 1.00 C ATOM 357 SG CYS A 26 6.022 3.375 -11.208 1.00 1.00 S ATOM 0 H CYS A 26 2.554 5.063 -10.419 1.00 1.00 H new ATOM 0 HA CYS A 26 5.303 5.859 -11.040 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.614 3.506 -11.253 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.299 3.848 -12.829 1.00 1.00 H new ATOM 362 N GLU A 27 4.982 7.191 -13.129 1.00 1.00 N ATOM 363 CA GLU A 27 4.806 7.979 -14.390 1.00 1.00 C ATOM 364 C GLU A 27 5.966 7.664 -15.349 1.00 1.00 C ATOM 365 O GLU A 27 7.097 8.038 -15.091 1.00 1.00 O ATOM 366 CB GLU A 27 4.776 9.486 -14.074 1.00 1.00 C ATOM 367 CG GLU A 27 5.938 9.865 -13.145 1.00 1.00 C ATOM 368 CD GLU A 27 6.733 11.024 -13.753 1.00 1.00 C ATOM 369 OE1 GLU A 27 6.344 12.162 -13.542 1.00 1.00 O ATOM 370 OE2 GLU A 27 7.723 10.756 -14.416 1.00 1.00 O ATOM 0 H GLU A 27 5.828 7.408 -12.602 1.00 1.00 H new ATOM 0 HA GLU A 27 3.861 7.705 -14.860 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.841 10.059 -14.999 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.828 9.746 -13.604 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.554 10.150 -12.165 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.590 9.005 -12.994 1.00 1.00 H new ATOM 377 N PRO A 28 5.651 6.974 -16.425 1.00 1.00 N ATOM 378 CA PRO A 28 6.645 6.579 -17.443 1.00 1.00 C ATOM 379 C PRO A 28 7.009 7.771 -18.339 1.00 1.00 C ATOM 380 O PRO A 28 6.152 8.381 -18.955 1.00 1.00 O ATOM 381 CB PRO A 28 5.929 5.484 -18.240 1.00 1.00 C ATOM 382 CG PRO A 28 4.415 5.701 -18.020 1.00 1.00 C ATOM 383 CD PRO A 28 4.272 6.525 -16.726 1.00 1.00 C ATOM 0 HA PRO A 28 7.585 6.236 -17.011 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.180 5.547 -19.299 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.233 4.494 -17.899 1.00 1.00 H new ATOM 0 HG2 PRO A 28 3.972 6.227 -18.865 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.896 4.747 -17.931 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.599 7.371 -16.865 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.863 5.923 -15.914 1.00 1.00 H new ATOM 391 N ILE A 29 8.277 8.101 -18.412 1.00 1.00 N ATOM 392 CA ILE A 29 8.718 9.248 -19.265 1.00 1.00 C ATOM 393 C ILE A 29 9.227 8.718 -20.616 1.00 1.00 C ATOM 394 O ILE A 29 10.028 7.795 -20.616 1.00 1.00 O ATOM 395 CB ILE A 29 9.837 10.021 -18.548 1.00 1.00 C ATOM 396 CG1 ILE A 29 9.308 10.567 -17.215 1.00 1.00 C ATOM 397 CG2 ILE A 29 10.302 11.188 -19.425 1.00 1.00 C ATOM 398 CD1 ILE A 29 10.483 10.972 -16.321 1.00 1.00 C ATOM 399 OXT ILE A 29 8.804 9.248 -21.630 1.00 1.00 O ATOM 0 H ILE A 29 9.028 7.622 -17.915 1.00 1.00 H new ATOM 0 HA ILE A 29 7.876 9.918 -19.439 1.00 1.00 H new ATOM 0 HB ILE A 29 10.676 9.350 -18.362 1.00 1.00 H new ATOM 0 HG12 ILE A 29 8.661 11.426 -17.394 1.00 1.00 H new ATOM 0 HG13 ILE A 29 8.702 9.811 -16.716 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.095 11.734 -18.914 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.679 10.803 -20.373 1.00 1.00 H new ATOM 0 HG23 ILE A 29 9.463 11.858 -19.613 1.00 1.00 H new ATOM 0 HD11 ILE A 29 10.104 11.359 -15.375 1.00 1.00 H new ATOM 0 HD12 ILE A 29 11.112 10.102 -16.131 1.00 1.00 H new ATOM 0 HD13 ILE A 29 11.071 11.743 -16.819 1.00 1.00 H new TER 411 ILE A 29