USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 271 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0186 USER MOD Single : A 13 HIS : no HD1:sc= -5.12! C(o=-5.1!,f=-7.4!) USER MOD Single : A 15 LYS NZ :NH3+ 150:sc= 0.0094 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -15.5! C(o=-21!,f=-15!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -2.12! USER MOD Single : A 23 SER OG : rot 177:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.296 K(o=-0.3,f=-1.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -13.4! C(o=-13!,f=-17!) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -2.29! (180deg=-2.89!) USER MOD Single : A 33 THR OG1 : rot 90:sc= -5.64! USER MOD Single : A 37 CYS SG : rot 123:sc= 0.167 USER MOD ----------------------------------------------------------------- ATOM 29 N ARG A 3 -7.861 0.590 2.657 1.00 0.00 N ATOM 30 CA ARG A 3 -7.042 -0.486 3.289 1.00 0.00 C ATOM 31 C ARG A 3 -6.086 -1.045 2.236 1.00 0.00 C ATOM 32 O ARG A 3 -5.949 -0.497 1.160 1.00 0.00 O ATOM 33 CB ARG A 3 -7.932 -1.627 3.786 1.00 0.00 C ATOM 34 CG ARG A 3 -8.986 -1.956 2.725 1.00 0.00 C ATOM 35 CD ARG A 3 -8.971 -3.458 2.430 1.00 0.00 C ATOM 36 NE ARG A 3 -9.529 -4.198 3.596 1.00 0.00 N ATOM 37 CZ ARG A 3 -10.683 -3.853 4.098 1.00 0.00 C ATOM 38 NH1 ARG A 3 -11.788 -4.241 3.523 1.00 0.00 N ATOM 39 NH2 ARG A 3 -10.731 -3.118 5.175 1.00 0.00 N ATOM 0 HA ARG A 3 -6.499 -0.066 4.136 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.327 -2.508 3.997 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.418 -1.343 4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.974 -1.654 3.074 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.785 -1.395 1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.558 -3.670 1.536 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.952 -3.790 2.229 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.008 -4.975 4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.750 -4.815 2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.690 -3.971 3.916 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.867 -2.814 5.624 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.633 -2.848 5.568 1.00 0.00 H new ATOM 53 N ASP A 4 -5.424 -2.130 2.528 1.00 0.00 N ATOM 54 CA ASP A 4 -4.485 -2.705 1.524 1.00 0.00 C ATOM 55 C ASP A 4 -5.288 -3.550 0.536 1.00 0.00 C ATOM 56 O ASP A 4 -6.502 -3.589 0.602 1.00 0.00 O ATOM 57 CB ASP A 4 -3.432 -3.565 2.224 1.00 0.00 C ATOM 58 CG ASP A 4 -4.052 -4.905 2.626 1.00 0.00 C ATOM 59 OD1 ASP A 4 -4.866 -4.910 3.535 1.00 0.00 O ATOM 60 OD2 ASP A 4 -3.704 -5.903 2.016 1.00 0.00 O ATOM 0 H ASP A 4 -5.491 -2.639 3.409 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.972 -1.904 0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.582 -3.730 1.561 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.053 -3.048 3.106 1.00 0.00 H new ATOM 65 N TRP A 5 -4.652 -4.229 -0.379 1.00 0.00 N ATOM 66 CA TRP A 5 -5.455 -5.042 -1.329 1.00 0.00 C ATOM 67 C TRP A 5 -4.592 -6.209 -1.821 1.00 0.00 C ATOM 68 O TRP A 5 -5.102 -7.288 -2.048 1.00 0.00 O ATOM 69 CB TRP A 5 -5.928 -4.118 -2.454 1.00 0.00 C ATOM 70 CG TRP A 5 -7.292 -3.617 -2.091 1.00 0.00 C ATOM 71 CD1 TRP A 5 -7.650 -2.324 -1.892 1.00 0.00 C ATOM 72 CD2 TRP A 5 -8.500 -4.404 -1.873 1.00 0.00 C ATOM 73 NE1 TRP A 5 -8.993 -2.273 -1.571 1.00 0.00 N ATOM 74 CE2 TRP A 5 -9.564 -3.527 -1.546 1.00 0.00 C ATOM 75 CE3 TRP A 5 -8.773 -5.781 -1.929 1.00 0.00 C ATOM 76 CZ2 TRP A 5 -10.853 -4.003 -1.283 1.00 0.00 C ATOM 77 CZ3 TRP A 5 -10.063 -6.261 -1.666 1.00 0.00 C ATOM 78 CH2 TRP A 5 -11.102 -5.378 -1.344 1.00 0.00 C ATOM 0 H TRP A 5 -3.640 -4.256 -0.507 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.341 -5.476 -0.865 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.236 -3.285 -2.581 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.958 -4.655 -3.402 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.992 -1.472 -1.972 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.501 -1.410 -1.376 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.983 -6.475 -2.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.648 -3.315 -1.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -10.258 -7.322 -1.712 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -12.093 -5.758 -1.143 1.00 0.00 H new ATOM 89 N PHE A 6 -3.301 -6.045 -1.989 1.00 0.00 N ATOM 90 CA PHE A 6 -2.482 -7.191 -2.458 1.00 0.00 C ATOM 91 C PHE A 6 -2.144 -7.923 -1.161 1.00 0.00 C ATOM 92 O PHE A 6 -2.934 -7.937 -0.238 1.00 0.00 O ATOM 93 CB PHE A 6 -1.139 -6.678 -2.963 1.00 0.00 C ATOM 94 CG PHE A 6 -1.330 -5.639 -4.019 1.00 0.00 C ATOM 95 CD1 PHE A 6 -2.436 -5.701 -4.861 1.00 0.00 C ATOM 96 CD2 PHE A 6 -0.383 -4.626 -4.132 1.00 0.00 C ATOM 97 CE1 PHE A 6 -2.596 -4.727 -5.837 1.00 0.00 C ATOM 98 CE2 PHE A 6 -0.541 -3.651 -5.105 1.00 0.00 C ATOM 99 CZ PHE A 6 -1.647 -3.705 -5.956 1.00 0.00 C ATOM 0 H PHE A 6 -2.791 -5.177 -1.823 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.991 -7.772 -3.228 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.570 -6.259 -2.133 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.556 -7.507 -3.364 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.160 -6.496 -4.757 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.468 -4.599 -3.467 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.448 -4.758 -6.501 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.185 -2.857 -5.204 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.772 -2.948 -6.716 1.00 0.00 H new ATOM 109 N LYS A 7 -0.992 -8.523 -1.054 1.00 0.00 N ATOM 110 CA LYS A 7 -0.690 -9.212 0.224 1.00 0.00 C ATOM 111 C LYS A 7 -0.298 -8.062 1.154 1.00 0.00 C ATOM 112 O LYS A 7 0.277 -7.087 0.711 1.00 0.00 O ATOM 113 CB LYS A 7 0.492 -10.168 0.040 1.00 0.00 C ATOM 114 CG LYS A 7 0.104 -11.282 -0.934 1.00 0.00 C ATOM 115 CD LYS A 7 -0.941 -12.191 -0.284 1.00 0.00 C ATOM 116 CE LYS A 7 -0.526 -13.654 -0.457 1.00 0.00 C ATOM 117 NZ LYS A 7 -1.709 -14.460 -0.870 1.00 0.00 N ATOM 0 H LYS A 7 -0.269 -8.565 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.521 -9.808 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.357 -9.624 -0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.780 -10.595 1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.294 -10.853 -1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.985 -11.862 -1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.037 -11.952 0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.917 -12.023 -0.739 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.261 -13.734 -1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.117 -14.040 0.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.428 -15.454 -0.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.447 -14.393 -0.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.080 -14.096 -1.771 1.00 0.00 H new ATOM 131 N GLU A 8 -0.586 -8.129 2.422 1.00 0.00 N ATOM 132 CA GLU A 8 -0.204 -7.005 3.327 1.00 0.00 C ATOM 133 C GLU A 8 1.273 -6.640 3.153 1.00 0.00 C ATOM 134 O GLU A 8 1.694 -5.578 3.565 1.00 0.00 O ATOM 135 CB GLU A 8 -0.481 -7.432 4.770 1.00 0.00 C ATOM 136 CG GLU A 8 -1.992 -7.534 4.989 1.00 0.00 C ATOM 137 CD GLU A 8 -2.281 -8.572 6.075 1.00 0.00 C ATOM 138 OE1 GLU A 8 -2.094 -9.748 5.808 1.00 0.00 O ATOM 139 OE2 GLU A 8 -2.685 -8.174 7.155 1.00 0.00 O ATOM 0 H GLU A 8 -1.067 -8.908 2.872 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.792 -6.121 3.078 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.007 -8.392 4.974 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.050 -6.710 5.464 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.394 -6.564 5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.487 -7.817 4.060 1.00 0.00 H new ATOM 146 N THR A 9 2.073 -7.481 2.558 1.00 0.00 N ATOM 147 CA THR A 9 3.503 -7.117 2.395 1.00 0.00 C ATOM 148 C THR A 9 3.728 -6.410 1.059 1.00 0.00 C ATOM 149 O THR A 9 4.594 -5.566 0.968 1.00 0.00 O ATOM 150 CB THR A 9 4.316 -8.397 2.565 1.00 0.00 C ATOM 151 OG1 THR A 9 3.771 -9.416 1.736 1.00 0.00 O ATOM 152 CG2 THR A 9 4.204 -8.763 4.044 1.00 0.00 C ATOM 0 H THR A 9 1.802 -8.390 2.184 1.00 0.00 H new ATOM 0 HA THR A 9 3.830 -6.400 3.148 1.00 0.00 H new ATOM 0 HB THR A 9 5.360 -8.273 2.276 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.293 -10.238 1.843 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.767 -9.676 4.236 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.608 -7.953 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.157 -8.921 4.301 1.00 0.00 H new ATOM 160 N ALA A 10 2.971 -6.727 0.040 1.00 0.00 N ATOM 161 CA ALA A 10 3.167 -6.039 -1.271 1.00 0.00 C ATOM 162 C ALA A 10 3.176 -4.557 -0.914 1.00 0.00 C ATOM 163 O ALA A 10 3.934 -3.746 -1.409 1.00 0.00 O ATOM 164 CB ALA A 10 1.958 -6.252 -2.188 1.00 0.00 C ATOM 0 H ALA A 10 2.230 -7.428 0.058 1.00 0.00 H new ATOM 0 HA ALA A 10 4.063 -6.404 -1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.126 -5.741 -3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.822 -7.318 -2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.064 -5.849 -1.712 1.00 0.00 H new ATOM 170 N CYS A 11 2.283 -4.259 -0.018 1.00 0.00 N ATOM 171 CA CYS A 11 2.104 -2.881 0.490 1.00 0.00 C ATOM 172 C CYS A 11 3.382 -2.485 1.234 1.00 0.00 C ATOM 173 O CYS A 11 4.080 -1.586 0.809 1.00 0.00 O ATOM 174 CB CYS A 11 0.831 -2.971 1.337 1.00 0.00 C ATOM 175 SG CYS A 11 -0.447 -3.673 0.265 1.00 0.00 S ATOM 0 H CYS A 11 1.648 -4.942 0.396 1.00 0.00 H new ATOM 0 HA CYS A 11 1.970 -2.097 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.991 -3.599 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.536 -1.987 1.700 1.00 0.00 H new ATOM 180 N ARG A 12 3.698 -3.142 2.318 1.00 0.00 N ATOM 181 CA ARG A 12 4.930 -2.822 3.098 1.00 0.00 C ATOM 182 C ARG A 12 6.075 -2.498 2.144 1.00 0.00 C ATOM 183 O ARG A 12 6.973 -1.755 2.481 1.00 0.00 O ATOM 184 CB ARG A 12 5.323 -4.015 3.969 1.00 0.00 C ATOM 185 CG ARG A 12 6.848 -4.136 3.960 1.00 0.00 C ATOM 186 CD ARG A 12 7.309 -4.989 5.144 1.00 0.00 C ATOM 187 NE ARG A 12 7.760 -4.097 6.248 1.00 0.00 N ATOM 188 CZ ARG A 12 9.005 -4.123 6.642 1.00 0.00 C ATOM 189 NH1 ARG A 12 9.965 -3.907 5.785 1.00 0.00 N ATOM 190 NH2 ARG A 12 9.288 -4.365 7.893 1.00 0.00 N ATOM 0 H ARG A 12 3.141 -3.904 2.704 1.00 0.00 H new ATOM 0 HA ARG A 12 4.729 -1.960 3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.959 -3.878 4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.867 -4.929 3.588 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.180 -4.586 3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.301 -3.146 4.016 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.494 -5.627 5.486 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.122 -5.647 4.838 1.00 0.00 H new ATOM 0 HE ARG A 12 7.096 -3.466 6.697 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.743 -3.718 4.808 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.937 -3.927 6.093 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.537 -4.534 8.562 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.260 -4.385 8.201 1.00 0.00 H new ATOM 204 N HIS A 13 6.062 -3.035 0.959 1.00 0.00 N ATOM 205 CA HIS A 13 7.177 -2.710 0.038 1.00 0.00 C ATOM 206 C HIS A 13 6.966 -1.240 -0.316 1.00 0.00 C ATOM 207 O HIS A 13 7.790 -0.390 -0.047 1.00 0.00 O ATOM 208 CB HIS A 13 7.081 -3.584 -1.216 1.00 0.00 C ATOM 209 CG HIS A 13 8.439 -3.671 -1.855 1.00 0.00 C ATOM 210 ND1 HIS A 13 8.650 -3.373 -3.191 1.00 0.00 N ATOM 211 CD2 HIS A 13 9.669 -4.017 -1.350 1.00 0.00 C ATOM 212 CE1 HIS A 13 9.958 -3.542 -3.443 1.00 0.00 C ATOM 213 NE2 HIS A 13 10.628 -3.934 -2.358 1.00 0.00 N ATOM 0 H HIS A 13 5.348 -3.667 0.597 1.00 0.00 H new ATOM 0 HA HIS A 13 8.158 -2.888 0.480 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.723 -4.580 -0.955 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.361 -3.160 -1.916 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.863 -4.309 -0.328 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.413 -3.380 -4.409 1.00 0.00 H new ATOM 0 HE2 HIS A 13 11.626 -4.130 -2.282 1.00 0.00 H new ATOM 221 N ALA A 14 5.849 -0.942 -0.920 1.00 0.00 N ATOM 222 CA ALA A 14 5.565 0.473 -1.297 1.00 0.00 C ATOM 223 C ALA A 14 5.876 1.453 -0.156 1.00 0.00 C ATOM 224 O ALA A 14 6.455 2.491 -0.407 1.00 0.00 O ATOM 225 CB ALA A 14 4.112 0.586 -1.766 1.00 0.00 C ATOM 0 H ALA A 14 5.123 -1.614 -1.168 1.00 0.00 H new ATOM 0 HA ALA A 14 6.226 0.754 -2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.898 1.618 -2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.957 -0.061 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.445 0.281 -0.960 1.00 0.00 H new ATOM 231 N LYS A 15 5.537 1.198 1.082 1.00 0.00 N ATOM 232 CA LYS A 15 5.875 2.195 2.136 1.00 0.00 C ATOM 233 C LYS A 15 7.401 2.236 2.297 1.00 0.00 C ATOM 234 O LYS A 15 7.992 3.297 2.296 1.00 0.00 O ATOM 235 CB LYS A 15 5.214 1.780 3.457 1.00 0.00 C ATOM 236 CG LYS A 15 6.092 2.185 4.636 1.00 0.00 C ATOM 237 CD LYS A 15 6.284 3.702 4.674 1.00 0.00 C ATOM 238 CE LYS A 15 6.447 4.160 6.124 1.00 0.00 C ATOM 239 NZ LYS A 15 5.104 4.339 6.744 1.00 0.00 N ATOM 0 H LYS A 15 5.051 0.360 1.402 1.00 0.00 H new ATOM 0 HA LYS A 15 5.511 3.184 1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.235 2.250 3.545 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.052 0.702 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.636 1.848 5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.062 1.693 4.559 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.162 3.983 4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.427 4.199 4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.023 3.425 6.686 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.003 5.097 6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.164 4.147 7.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.780 5.316 6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.429 3.680 6.307 1.00 0.00 H new ATOM 253 N SER A 16 8.061 1.110 2.441 1.00 0.00 N ATOM 254 CA SER A 16 9.545 1.106 2.604 1.00 0.00 C ATOM 255 C SER A 16 10.283 1.048 1.265 1.00 0.00 C ATOM 256 O SER A 16 11.467 0.778 1.235 1.00 0.00 O ATOM 257 CB SER A 16 9.918 -0.175 3.340 1.00 0.00 C ATOM 258 OG SER A 16 9.353 -0.155 4.644 1.00 0.00 O ATOM 0 H SER A 16 7.628 0.187 2.452 1.00 0.00 H new ATOM 0 HA SER A 16 9.824 2.021 3.127 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.555 -1.042 2.788 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.002 -0.268 3.403 1.00 0.00 H new ATOM 0 HG SER A 16 9.592 -0.980 5.117 1.00 0.00 H new ATOM 264 N LEU A 17 9.642 1.284 0.158 1.00 0.00 N ATOM 265 CA LEU A 17 10.412 1.207 -1.114 1.00 0.00 C ATOM 266 C LEU A 17 10.533 2.545 -1.844 1.00 0.00 C ATOM 267 O LEU A 17 11.551 2.823 -2.446 1.00 0.00 O ATOM 268 CB LEU A 17 9.796 0.097 -1.962 1.00 0.00 C ATOM 269 CG LEU A 17 8.618 0.583 -2.788 1.00 0.00 C ATOM 270 CD1 LEU A 17 9.149 1.347 -3.999 1.00 0.00 C ATOM 271 CD2 LEU A 17 7.883 -0.705 -3.158 1.00 0.00 C ATOM 0 H LEU A 17 8.653 1.519 0.075 1.00 0.00 H new ATOM 0 HA LEU A 17 11.451 0.960 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 17 10.557 -0.313 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 17 9.470 -0.714 -1.311 1.00 0.00 H new ATOM 0 HG LEU A 17 7.948 1.274 -2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.312 1.702 -4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.740 2.199 -3.662 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.774 0.687 -4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.007 -0.464 -3.761 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.549 -1.353 -3.728 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.568 -1.218 -2.249 1.00 0.00 H new ATOM 283 N GLY A 18 9.540 3.386 -1.813 1.00 0.00 N ATOM 284 CA GLY A 18 9.672 4.687 -2.525 1.00 0.00 C ATOM 285 C GLY A 18 8.285 5.183 -2.922 1.00 0.00 C ATOM 286 O GLY A 18 8.049 6.365 -3.083 1.00 0.00 O ATOM 0 H GLY A 18 8.653 3.233 -1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.163 5.418 -1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.297 4.569 -3.410 1.00 0.00 H new ATOM 290 N ASN A 19 7.366 4.274 -3.080 1.00 0.00 N ATOM 291 CA ASN A 19 5.991 4.656 -3.466 1.00 0.00 C ATOM 292 C ASN A 19 5.256 5.314 -2.297 1.00 0.00 C ATOM 293 O ASN A 19 5.125 6.520 -2.326 1.00 0.00 O ATOM 294 CB ASN A 19 5.259 3.434 -4.036 1.00 0.00 C ATOM 295 CG ASN A 19 6.237 2.431 -4.644 1.00 0.00 C ATOM 296 OD1 ASN A 19 6.095 1.167 -4.375 1.00 0.00 O flip ATOM 297 ND2 ASN A 19 7.136 2.805 -5.372 1.00 0.00 N flip ATOM 0 H ASN A 19 7.516 3.273 -2.956 1.00 0.00 H new ATOM 0 HA ASN A 19 6.024 5.409 -4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.685 2.951 -3.246 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.547 3.756 -4.796 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.244 3.798 -5.581 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.782 2.126 -5.774 1.00 0.00 H new ATOM 304 N CYS A 20 4.799 4.574 -1.314 1.00 0.00 N ATOM 305 CA CYS A 20 4.069 5.162 -0.144 1.00 0.00 C ATOM 306 C CYS A 20 3.330 6.446 -0.524 1.00 0.00 C ATOM 307 O CYS A 20 3.733 7.525 -0.138 1.00 0.00 O ATOM 308 CB CYS A 20 5.001 5.553 0.992 1.00 0.00 C ATOM 309 SG CYS A 20 4.131 5.587 2.582 1.00 0.00 S ATOM 0 H CYS A 20 4.905 3.560 -1.273 1.00 0.00 H new ATOM 0 HA CYS A 20 3.381 4.377 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.829 4.846 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.431 6.534 0.790 1.00 0.00 H new ATOM 314 N ARG A 21 2.272 6.284 -1.266 1.00 0.00 N ATOM 315 CA ARG A 21 1.405 7.404 -1.745 1.00 0.00 C ATOM 316 C ARG A 21 1.780 7.929 -3.131 1.00 0.00 C ATOM 317 O ARG A 21 1.148 8.823 -3.656 1.00 0.00 O ATOM 318 CB ARG A 21 1.496 8.574 -0.779 1.00 0.00 C ATOM 319 CG ARG A 21 0.161 9.322 -0.769 1.00 0.00 C ATOM 320 CD ARG A 21 0.255 10.559 -1.664 1.00 0.00 C ATOM 321 NE ARG A 21 -0.694 11.597 -1.171 1.00 0.00 N ATOM 322 CZ ARG A 21 -0.312 12.456 -0.265 1.00 0.00 C ATOM 323 NH1 ARG A 21 0.856 13.027 -0.358 1.00 0.00 N ATOM 324 NH2 ARG A 21 -1.101 12.742 0.735 1.00 0.00 N ATOM 0 H ARG A 21 1.954 5.367 -1.579 1.00 0.00 H new ATOM 0 HA ARG A 21 0.398 6.990 -1.801 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.734 8.216 0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.301 9.246 -1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.636 8.667 -1.120 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.094 9.617 0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.273 10.949 -1.659 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.020 10.295 -2.695 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.643 11.636 -1.542 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.472 12.803 -1.139 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.154 13.698 0.350 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.015 12.295 0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.804 13.413 1.443 1.00 0.00 H new ATOM 338 N THR A 22 2.795 7.388 -3.732 1.00 0.00 N ATOM 339 CA THR A 22 3.189 7.876 -5.084 1.00 0.00 C ATOM 340 C THR A 22 2.783 6.863 -6.154 1.00 0.00 C ATOM 341 O THR A 22 3.068 7.051 -7.320 1.00 0.00 O ATOM 342 CB THR A 22 4.698 8.119 -5.177 1.00 0.00 C ATOM 343 OG1 THR A 22 5.351 6.904 -5.510 1.00 0.00 O ATOM 344 CG2 THR A 22 5.261 8.666 -3.862 1.00 0.00 C ATOM 0 H THR A 22 3.368 6.634 -3.353 1.00 0.00 H new ATOM 0 HA THR A 22 2.672 8.821 -5.250 1.00 0.00 H new ATOM 0 HB THR A 22 4.877 8.864 -5.952 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.317 7.058 -5.571 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.334 8.827 -3.965 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.774 9.611 -3.623 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.076 7.950 -3.061 1.00 0.00 H new ATOM 352 N SER A 23 2.123 5.795 -5.798 1.00 0.00 N ATOM 353 CA SER A 23 1.730 4.820 -6.847 1.00 0.00 C ATOM 354 C SER A 23 0.211 4.696 -6.734 1.00 0.00 C ATOM 355 O SER A 23 -0.342 4.929 -5.679 1.00 0.00 O ATOM 356 CB SER A 23 2.476 3.504 -6.613 1.00 0.00 C ATOM 357 OG SER A 23 3.478 3.364 -7.611 1.00 0.00 O ATOM 0 H SER A 23 1.845 5.560 -4.845 1.00 0.00 H new ATOM 0 HA SER A 23 1.992 5.128 -7.859 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.927 3.497 -5.621 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.782 2.664 -6.654 1.00 0.00 H new ATOM 0 HG SER A 23 3.994 2.548 -7.444 1.00 0.00 H new ATOM 363 N GLN A 24 -0.493 4.347 -7.774 1.00 0.00 N ATOM 364 CA GLN A 24 -1.972 4.248 -7.621 1.00 0.00 C ATOM 365 C GLN A 24 -2.373 3.100 -6.696 1.00 0.00 C ATOM 366 O GLN A 24 -2.846 3.315 -5.599 1.00 0.00 O ATOM 367 CB GLN A 24 -2.632 4.075 -8.989 1.00 0.00 C ATOM 368 CG GLN A 24 -2.007 5.052 -9.987 1.00 0.00 C ATOM 369 CD GLN A 24 -3.078 6.023 -10.491 1.00 0.00 C ATOM 370 OE1 GLN A 24 -4.063 6.261 -9.820 1.00 0.00 O ATOM 371 NE2 GLN A 24 -2.927 6.596 -11.654 1.00 0.00 N ATOM 0 H GLN A 24 -0.122 4.131 -8.699 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.319 5.176 -7.165 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.504 3.051 -9.339 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.704 4.254 -8.912 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.195 5.604 -9.512 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.574 4.505 -10.825 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.100 6.396 -12.217 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.636 7.243 -11.999 1.00 0.00 H new ATOM 380 N LYS A 25 -2.202 1.876 -7.104 1.00 0.00 N ATOM 381 CA LYS A 25 -2.603 0.781 -6.181 1.00 0.00 C ATOM 382 C LYS A 25 -1.807 0.916 -4.884 1.00 0.00 C ATOM 383 O LYS A 25 -2.348 1.011 -3.806 1.00 0.00 O ATOM 384 CB LYS A 25 -2.336 -0.569 -6.842 1.00 0.00 C ATOM 385 CG LYS A 25 -3.606 -1.412 -6.712 1.00 0.00 C ATOM 386 CD LYS A 25 -3.990 -1.999 -8.072 1.00 0.00 C ATOM 387 CE LYS A 25 -4.928 -3.191 -7.869 1.00 0.00 C ATOM 388 NZ LYS A 25 -4.519 -4.305 -8.771 1.00 0.00 N ATOM 0 H LYS A 25 -1.816 1.591 -8.004 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.667 0.847 -5.955 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.072 -0.435 -7.891 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.495 -1.069 -6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.446 -2.215 -5.993 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.421 -0.798 -6.329 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.478 -1.239 -8.683 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.096 -2.314 -8.609 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.896 -3.520 -6.830 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.957 -2.898 -8.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.156 -5.115 -8.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.571 -3.988 -9.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.544 -4.590 -8.550 1.00 0.00 H new ATOM 402 N TYR A 26 -0.511 0.930 -4.965 1.00 0.00 N ATOM 403 CA TYR A 26 0.309 1.062 -3.729 1.00 0.00 C ATOM 404 C TYR A 26 -0.271 2.101 -2.764 1.00 0.00 C ATOM 405 O TYR A 26 -0.368 1.875 -1.574 1.00 0.00 O ATOM 406 CB TYR A 26 1.673 1.570 -4.158 1.00 0.00 C ATOM 407 CG TYR A 26 2.394 0.440 -4.844 1.00 0.00 C ATOM 408 CD1 TYR A 26 1.809 -0.828 -4.957 1.00 0.00 C ATOM 409 CD2 TYR A 26 3.669 0.664 -5.364 1.00 0.00 C ATOM 410 CE1 TYR A 26 2.498 -1.857 -5.587 1.00 0.00 C ATOM 411 CE2 TYR A 26 4.359 -0.374 -5.997 1.00 0.00 C ATOM 412 CZ TYR A 26 3.777 -1.642 -6.112 1.00 0.00 C ATOM 413 OH TYR A 26 4.456 -2.668 -6.735 1.00 0.00 O ATOM 0 H TYR A 26 0.020 0.856 -5.833 1.00 0.00 H new ATOM 0 HA TYR A 26 0.341 0.096 -3.225 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.569 2.421 -4.832 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.240 1.916 -3.294 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.823 -1.006 -4.554 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.123 1.640 -5.277 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.042 -2.832 -5.672 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.346 -0.197 -6.399 1.00 0.00 H new ATOM 0 HH TYR A 26 5.329 -2.344 -7.041 1.00 0.00 H new ATOM 423 N ARG A 27 -0.663 3.251 -3.244 1.00 0.00 N ATOM 424 CA ARG A 27 -1.222 4.255 -2.300 1.00 0.00 C ATOM 425 C ARG A 27 -2.560 3.772 -1.736 1.00 0.00 C ATOM 426 O ARG A 27 -2.746 3.710 -0.537 1.00 0.00 O ATOM 427 CB ARG A 27 -1.358 5.621 -2.982 1.00 0.00 C ATOM 428 CG ARG A 27 -2.730 5.766 -3.621 1.00 0.00 C ATOM 429 CD ARG A 27 -2.874 7.169 -4.210 1.00 0.00 C ATOM 430 NE ARG A 27 -2.043 8.128 -3.427 1.00 0.00 N ATOM 431 CZ ARG A 27 -2.589 9.195 -2.910 1.00 0.00 C ATOM 432 NH1 ARG A 27 -2.730 10.271 -3.634 1.00 0.00 N ATOM 433 NH2 ARG A 27 -2.993 9.185 -1.670 1.00 0.00 N ATOM 0 H ARG A 27 -0.622 3.532 -4.224 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.532 4.372 -1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.206 6.415 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.584 5.733 -3.741 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.860 5.017 -4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.509 5.590 -2.879 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.561 7.170 -5.254 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.919 7.477 -4.190 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.047 7.950 -3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.414 10.278 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.157 11.105 -3.230 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.882 8.343 -1.104 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.420 10.019 -1.266 1.00 0.00 H new ATOM 447 N ALA A 28 -3.495 3.426 -2.577 1.00 0.00 N ATOM 448 CA ALA A 28 -4.812 2.946 -2.068 1.00 0.00 C ATOM 449 C ALA A 28 -4.660 1.466 -1.716 1.00 0.00 C ATOM 450 O ALA A 28 -4.710 1.072 -0.569 1.00 0.00 O ATOM 451 CB ALA A 28 -5.877 3.112 -3.155 1.00 0.00 C ATOM 0 H ALA A 28 -3.405 3.454 -3.593 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.118 3.519 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.838 2.760 -2.780 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.957 4.164 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.595 2.530 -4.032 1.00 0.00 H new ATOM 457 N ASN A 29 -4.470 0.649 -2.715 1.00 0.00 N ATOM 458 CA ASN A 29 -4.302 -0.816 -2.506 1.00 0.00 C ATOM 459 C ASN A 29 -3.262 -1.128 -1.432 1.00 0.00 C ATOM 460 O ASN A 29 -3.209 -2.229 -0.928 1.00 0.00 O ATOM 461 CB ASN A 29 -3.932 -1.487 -3.828 1.00 0.00 C ATOM 462 CG ASN A 29 -5.213 -1.998 -4.490 1.00 0.00 C ATOM 463 OD1 ASN A 29 -5.333 -3.172 -4.784 1.00 0.00 O ATOM 464 ND2 ASN A 29 -6.184 -1.163 -4.739 1.00 0.00 N ATOM 0 H ASN A 29 -4.423 0.944 -3.690 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.252 -1.215 -2.151 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.424 -0.779 -4.483 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.241 -2.312 -3.653 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.042 -1.495 -5.179 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.085 -0.178 -4.493 1.00 0.00 H new ATOM 471 N CYS A 30 -2.433 -0.198 -1.059 1.00 0.00 N ATOM 472 CA CYS A 30 -1.429 -0.514 -0.008 1.00 0.00 C ATOM 473 C CYS A 30 -1.342 0.712 0.896 1.00 0.00 C ATOM 474 O CYS A 30 -0.296 1.227 1.234 1.00 0.00 O ATOM 475 CB CYS A 30 -0.096 -0.868 -0.666 1.00 0.00 C ATOM 476 SG CYS A 30 -0.296 -2.518 -1.385 1.00 0.00 S ATOM 0 H CYS A 30 -2.405 0.752 -1.428 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.710 -1.379 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.162 -0.139 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.712 -0.860 0.066 1.00 0.00 H new ATOM 481 N ALA A 31 -2.516 1.149 1.263 1.00 0.00 N ATOM 482 CA ALA A 31 -2.717 2.331 2.142 1.00 0.00 C ATOM 483 C ALA A 31 -2.545 1.950 3.618 1.00 0.00 C ATOM 484 O ALA A 31 -2.644 2.782 4.496 1.00 0.00 O ATOM 485 CB ALA A 31 -4.138 2.832 1.875 1.00 0.00 C ATOM 0 H ALA A 31 -3.388 0.707 0.971 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.980 3.106 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.340 3.704 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.236 3.106 0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.852 2.044 2.112 1.00 0.00 H new ATOM 491 N LYS A 32 -2.287 0.701 3.898 1.00 0.00 N ATOM 492 CA LYS A 32 -2.104 0.244 5.307 1.00 0.00 C ATOM 493 C LYS A 32 -0.632 0.448 5.668 1.00 0.00 C ATOM 494 O LYS A 32 -0.247 0.859 6.745 1.00 0.00 O ATOM 495 CB LYS A 32 -2.426 -1.254 5.371 1.00 0.00 C ATOM 496 CG LYS A 32 -1.250 -2.113 4.888 1.00 0.00 C ATOM 497 CD LYS A 32 -1.539 -3.607 5.058 1.00 0.00 C ATOM 498 CE LYS A 32 -0.277 -4.296 5.589 1.00 0.00 C ATOM 499 NZ LYS A 32 -0.613 -5.066 6.819 1.00 0.00 N ATOM 0 H LYS A 32 -2.194 -0.035 3.198 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.750 0.795 5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.679 -1.528 6.395 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.304 -1.463 4.759 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.048 -1.898 3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.352 -1.849 5.447 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.369 -3.755 5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.836 -4.045 4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.133 -4.963 4.830 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.490 -3.554 5.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.143 -5.752 7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.707 -4.413 7.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.511 -5.572 6.677 1.00 0.00 H new ATOM 513 N THR A 33 0.158 0.129 4.687 1.00 0.00 N ATOM 514 CA THR A 33 1.644 0.216 4.732 1.00 0.00 C ATOM 515 C THR A 33 2.077 1.679 4.668 1.00 0.00 C ATOM 516 O THR A 33 3.059 2.080 5.263 1.00 0.00 O ATOM 517 CB THR A 33 2.102 -0.690 3.584 1.00 0.00 C ATOM 518 OG1 THR A 33 2.743 -1.822 4.143 1.00 0.00 O ATOM 519 CG2 THR A 33 3.032 -0.036 2.561 1.00 0.00 C ATOM 0 H THR A 33 -0.193 -0.213 3.792 1.00 0.00 H new ATOM 0 HA THR A 33 2.111 -0.130 5.654 1.00 0.00 H new ATOM 0 HB THR A 33 1.203 -0.949 3.024 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.081 -2.527 4.302 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.296 -0.762 1.792 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.527 0.813 2.100 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.937 0.309 3.061 1.00 0.00 H new ATOM 527 N CYS A 34 1.338 2.469 3.950 1.00 0.00 N ATOM 528 CA CYS A 34 1.671 3.912 3.825 1.00 0.00 C ATOM 529 C CYS A 34 0.727 4.718 4.722 1.00 0.00 C ATOM 530 O CYS A 34 0.934 5.892 4.957 1.00 0.00 O ATOM 531 CB CYS A 34 1.408 4.356 2.391 1.00 0.00 C ATOM 532 SG CYS A 34 2.189 5.970 2.176 1.00 0.00 S ATOM 0 H CYS A 34 0.507 2.174 3.437 1.00 0.00 H new ATOM 0 HA CYS A 34 2.713 4.070 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.817 3.634 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.337 4.419 2.199 1.00 0.00 H new ATOM 537 N GLU A 35 -0.307 4.091 5.219 1.00 0.00 N ATOM 538 CA GLU A 35 -1.288 4.777 6.100 1.00 0.00 C ATOM 539 C GLU A 35 -2.116 5.776 5.300 1.00 0.00 C ATOM 540 O GLU A 35 -2.586 6.789 5.777 1.00 0.00 O ATOM 541 CB GLU A 35 -0.554 5.392 7.286 1.00 0.00 C ATOM 542 CG GLU A 35 -0.104 4.167 8.073 1.00 0.00 C ATOM 543 CD GLU A 35 0.777 4.573 9.256 1.00 0.00 C ATOM 544 OE1 GLU A 35 1.830 5.140 9.018 1.00 0.00 O ATOM 545 OE2 GLU A 35 0.382 4.311 10.380 1.00 0.00 O ATOM 0 H GLU A 35 -0.514 3.108 5.044 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.004 4.062 6.506 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.292 6.002 6.967 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.206 6.036 7.876 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.976 3.621 8.434 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.447 3.491 7.419 1.00 0.00 H new ATOM 552 N LEU A 36 -2.275 5.428 4.055 1.00 0.00 N ATOM 553 CA LEU A 36 -3.056 6.252 3.099 1.00 0.00 C ATOM 554 C LEU A 36 -4.522 5.848 3.265 1.00 0.00 C ATOM 555 O LEU A 36 -5.396 6.395 2.622 1.00 0.00 O ATOM 556 CB LEU A 36 -2.549 5.907 1.701 1.00 0.00 C ATOM 557 CG LEU A 36 -1.086 6.337 1.605 1.00 0.00 C ATOM 558 CD1 LEU A 36 -0.440 5.664 0.397 1.00 0.00 C ATOM 559 CD2 LEU A 36 -1.010 7.856 1.443 1.00 0.00 C ATOM 0 H LEU A 36 -1.882 4.578 3.650 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.953 7.324 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.644 4.837 1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.145 6.416 0.944 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.559 6.043 2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.604 5.969 0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.495 4.581 0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.967 5.960 -0.510 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.034 8.163 1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.536 8.152 0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.474 8.337 2.304 1.00 0.00 H new ATOM 571 N CYS A 37 -4.811 4.896 4.118 1.00 0.00 N ATOM 572 CA CYS A 37 -6.235 4.491 4.293 1.00 0.00 C ATOM 573 C CYS A 37 -6.837 5.252 5.476 1.00 0.00 C ATOM 574 O CYS A 37 -7.752 6.026 5.252 1.00 0.00 O ATOM 575 CB CYS A 37 -6.314 2.987 4.559 1.00 0.00 C ATOM 576 SG CYS A 37 -7.912 2.593 5.312 1.00 0.00 S ATOM 577 OXT CYS A 37 -6.373 5.045 6.585 1.00 0.00 O ATOM 0 H CYS A 37 -4.134 4.391 4.690 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.793 4.725 3.386 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.193 2.435 3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.503 2.680 5.219 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.533 1.717 4.579 1.00 0.00 H new