USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 416 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 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.18! C(o=-2.2!,f=-5.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.22 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -107:sc= -0.0714 USER MOD Single : A 43 LYS NZ :NH3+ 148:sc= -0.0771 (180deg=-1.88!) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot -160:sc= -0.899 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -12.744 -4.277 1.693 1.00 0.00 N ATOM 46 CA CYS A 4 -12.353 -2.860 1.458 1.00 0.00 C ATOM 47 C CYS A 4 -10.899 -2.795 0.986 1.00 0.00 C ATOM 48 O CYS A 4 -10.015 -3.384 1.576 1.00 0.00 O ATOM 49 CB CYS A 4 -12.503 -2.048 2.747 1.00 0.00 C ATOM 50 SG CYS A 4 -12.396 -0.285 2.354 1.00 0.00 S ATOM 0 HA CYS A 4 -13.006 -2.440 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.459 -2.270 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.723 -2.323 3.457 1.00 0.00 H new ATOM 55 N ASP A 5 -10.646 -2.071 -0.068 1.00 0.00 N ATOM 56 CA ASP A 5 -9.251 -1.949 -0.581 1.00 0.00 C ATOM 57 C ASP A 5 -8.762 -0.517 -0.354 1.00 0.00 C ATOM 58 O ASP A 5 -7.717 -0.120 -0.831 1.00 0.00 O ATOM 59 CB ASP A 5 -9.224 -2.265 -2.078 1.00 0.00 C ATOM 60 CG ASP A 5 -7.920 -2.985 -2.424 1.00 0.00 C ATOM 61 OD1 ASP A 5 -6.892 -2.329 -2.448 1.00 0.00 O ATOM 62 OD2 ASP A 5 -7.971 -4.181 -2.662 1.00 0.00 O ATOM 0 H ASP A 5 -11.348 -1.556 -0.599 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.603 -2.650 -0.055 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.078 -2.888 -2.344 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.308 -1.345 -2.656 1.00 0.00 H new ATOM 67 N CYS A 6 -9.516 0.260 0.374 1.00 0.00 N ATOM 68 CA CYS A 6 -9.116 1.666 0.643 1.00 0.00 C ATOM 69 C CYS A 6 -9.566 2.036 2.058 1.00 0.00 C ATOM 70 O CYS A 6 -10.191 1.250 2.738 1.00 0.00 O ATOM 71 CB CYS A 6 -9.798 2.583 -0.377 1.00 0.00 C ATOM 72 SG CYS A 6 -11.593 2.475 -0.176 1.00 0.00 S ATOM 0 H CYS A 6 -10.400 -0.024 0.797 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.035 1.779 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.466 3.612 -0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.516 2.293 -1.389 1.00 0.00 H new ATOM 77 N SER A 7 -9.257 3.214 2.518 1.00 0.00 N ATOM 78 CA SER A 7 -9.683 3.596 3.890 1.00 0.00 C ATOM 79 C SER A 7 -10.542 4.862 3.828 1.00 0.00 C ATOM 80 O SER A 7 -11.038 5.337 4.830 1.00 0.00 O ATOM 81 CB SER A 7 -8.447 3.857 4.752 1.00 0.00 C ATOM 82 OG SER A 7 -7.928 2.617 5.215 1.00 0.00 O ATOM 0 H SER A 7 -8.732 3.924 2.008 1.00 0.00 H new ATOM 0 HA SER A 7 -10.267 2.786 4.327 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.691 4.388 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.707 4.494 5.597 1.00 0.00 H new ATOM 0 HG SER A 7 -7.135 2.780 5.767 1.00 0.00 H new ATOM 88 N SER A 8 -10.725 5.412 2.657 1.00 0.00 N ATOM 89 CA SER A 8 -11.554 6.645 2.537 1.00 0.00 C ATOM 90 C SER A 8 -12.795 6.343 1.686 1.00 0.00 C ATOM 91 O SER A 8 -12.687 5.747 0.633 1.00 0.00 O ATOM 92 CB SER A 8 -10.732 7.746 1.868 1.00 0.00 C ATOM 93 OG SER A 8 -10.234 8.629 2.863 1.00 0.00 O ATOM 0 H SER A 8 -10.337 5.061 1.781 1.00 0.00 H new ATOM 0 HA SER A 8 -11.864 6.975 3.528 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.906 7.309 1.307 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.348 8.293 1.155 1.00 0.00 H new ATOM 0 HG SER A 8 -9.705 9.336 2.438 1.00 0.00 H new ATOM 99 N PRO A 9 -13.941 6.763 2.166 1.00 0.00 N ATOM 100 CA PRO A 9 -15.221 6.546 1.468 1.00 0.00 C ATOM 101 C PRO A 9 -15.401 7.570 0.342 1.00 0.00 C ATOM 102 O PRO A 9 -16.401 7.576 -0.348 1.00 0.00 O ATOM 103 CB PRO A 9 -16.268 6.759 2.564 1.00 0.00 C ATOM 104 CG PRO A 9 -15.590 7.627 3.652 1.00 0.00 C ATOM 105 CD PRO A 9 -14.070 7.484 3.448 1.00 0.00 C ATOM 0 HA PRO A 9 -15.290 5.564 1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.152 7.256 2.165 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.598 5.806 2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.896 8.669 3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.880 7.294 4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.581 8.457 3.408 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.609 6.929 4.265 1.00 0.00 H new ATOM 113 N GLU A 10 -14.443 8.434 0.152 1.00 0.00 N ATOM 114 CA GLU A 10 -14.565 9.453 -0.929 1.00 0.00 C ATOM 115 C GLU A 10 -13.449 9.238 -1.950 1.00 0.00 C ATOM 116 O GLU A 10 -12.943 10.170 -2.541 1.00 0.00 O ATOM 117 CB GLU A 10 -14.443 10.855 -0.328 1.00 0.00 C ATOM 118 CG GLU A 10 -15.034 11.879 -1.299 1.00 0.00 C ATOM 119 CD GLU A 10 -14.003 12.976 -1.575 1.00 0.00 C ATOM 120 OE1 GLU A 10 -12.827 12.722 -1.369 1.00 0.00 O ATOM 121 OE2 GLU A 10 -14.407 14.050 -1.989 1.00 0.00 O ATOM 0 H GLU A 10 -13.582 8.479 0.697 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.534 9.353 -1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.966 10.900 0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.397 11.088 -0.130 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.319 11.390 -2.231 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.940 12.315 -0.878 1.00 0.00 H new ATOM 128 N ASN A 11 -13.061 8.011 -2.160 1.00 0.00 N ATOM 129 CA ASN A 11 -11.977 7.730 -3.138 1.00 0.00 C ATOM 130 C ASN A 11 -12.594 7.196 -4.437 1.00 0.00 C ATOM 131 O ASN A 11 -13.429 6.314 -4.402 1.00 0.00 O ATOM 132 CB ASN A 11 -11.030 6.682 -2.552 1.00 0.00 C ATOM 133 CG ASN A 11 -9.613 6.920 -3.076 1.00 0.00 C ATOM 134 OD1 ASN A 11 -9.246 8.038 -3.379 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.795 5.910 -3.196 1.00 0.00 N ATOM 0 H ASN A 11 -13.449 7.190 -1.695 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.422 8.645 -3.348 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.040 6.737 -1.463 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.366 5.681 -2.824 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.848 6.059 -3.544 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.103 4.971 -2.942 1.00 0.00 H new ATOM 142 N PRO A 12 -12.163 7.741 -5.548 1.00 0.00 N ATOM 143 CA PRO A 12 -12.661 7.329 -6.873 1.00 0.00 C ATOM 144 C PRO A 12 -12.015 6.006 -7.288 1.00 0.00 C ATOM 145 O PRO A 12 -12.618 5.189 -7.954 1.00 0.00 O ATOM 146 CB PRO A 12 -12.224 8.473 -7.793 1.00 0.00 C ATOM 147 CG PRO A 12 -11.041 9.175 -7.084 1.00 0.00 C ATOM 148 CD PRO A 12 -11.142 8.809 -5.592 1.00 0.00 C ATOM 0 HA PRO A 12 -13.738 7.163 -6.901 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.922 8.093 -8.769 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.044 9.170 -7.963 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.089 8.845 -7.500 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.092 10.255 -7.222 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.185 8.462 -5.202 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.439 9.668 -4.990 1.00 0.00 H new ATOM 156 N CYS A 13 -10.792 5.788 -6.891 1.00 0.00 N ATOM 157 CA CYS A 13 -10.102 4.523 -7.249 1.00 0.00 C ATOM 158 C CYS A 13 -10.598 3.394 -6.343 1.00 0.00 C ATOM 159 O CYS A 13 -10.152 2.267 -6.436 1.00 0.00 O ATOM 160 CB CYS A 13 -8.597 4.704 -7.060 1.00 0.00 C ATOM 161 SG CYS A 13 -7.719 3.717 -8.293 1.00 0.00 S ATOM 0 H CYS A 13 -10.240 6.437 -6.331 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.315 4.270 -8.288 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.330 5.756 -7.162 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.305 4.396 -6.056 1.00 0.00 H new ATOM 166 N CYS A 14 -11.517 3.686 -5.461 1.00 0.00 N ATOM 167 CA CYS A 14 -12.036 2.632 -4.548 1.00 0.00 C ATOM 168 C CYS A 14 -13.553 2.772 -4.416 1.00 0.00 C ATOM 169 O CYS A 14 -14.049 3.605 -3.684 1.00 0.00 O ATOM 170 CB CYS A 14 -11.377 2.789 -3.173 1.00 0.00 C ATOM 171 SG CYS A 14 -12.244 1.769 -1.953 1.00 0.00 S ATOM 0 H CYS A 14 -11.929 4.610 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.803 1.647 -4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.329 2.495 -3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.399 3.835 -2.867 1.00 0.00 H new ATOM 176 N ASP A 15 -14.292 1.955 -5.114 1.00 0.00 N ATOM 177 CA ASP A 15 -15.773 2.030 -5.024 1.00 0.00 C ATOM 178 C ASP A 15 -16.188 2.022 -3.553 1.00 0.00 C ATOM 179 O ASP A 15 -15.963 1.061 -2.839 1.00 0.00 O ATOM 180 CB ASP A 15 -16.384 0.817 -5.727 1.00 0.00 C ATOM 181 CG ASP A 15 -17.711 1.217 -6.375 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.465 1.937 -5.739 1.00 0.00 O ATOM 183 OD2 ASP A 15 -17.952 0.797 -7.494 1.00 0.00 O ATOM 0 H ASP A 15 -13.931 1.238 -5.743 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.124 2.945 -5.501 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.697 0.438 -6.484 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.545 0.011 -5.011 1.00 0.00 H new ATOM 188 N ALA A 16 -16.791 3.086 -3.094 1.00 0.00 N ATOM 189 CA ALA A 16 -17.223 3.147 -1.670 1.00 0.00 C ATOM 190 C ALA A 16 -18.350 2.140 -1.440 1.00 0.00 C ATOM 191 O ALA A 16 -18.463 1.550 -0.383 1.00 0.00 O ATOM 192 CB ALA A 16 -17.725 4.557 -1.351 1.00 0.00 C ATOM 0 H ALA A 16 -17.003 3.917 -3.646 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.381 2.906 -1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.042 4.603 -0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.923 5.275 -1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.569 4.798 -1.998 1.00 0.00 H new ATOM 198 N ALA A 17 -19.185 1.936 -2.422 1.00 0.00 N ATOM 199 CA ALA A 17 -20.301 0.964 -2.258 1.00 0.00 C ATOM 200 C ALA A 17 -19.738 -0.362 -1.744 1.00 0.00 C ATOM 201 O ALA A 17 -20.322 -1.011 -0.899 1.00 0.00 O ATOM 202 CB ALA A 17 -20.986 0.741 -3.609 1.00 0.00 C ATOM 0 H ALA A 17 -19.142 2.400 -3.329 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.028 1.354 -1.546 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.803 0.029 -3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.380 1.688 -3.978 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.263 0.347 -4.323 1.00 0.00 H new ATOM 208 N THR A 18 -18.603 -0.765 -2.246 1.00 0.00 N ATOM 209 CA THR A 18 -17.995 -2.045 -1.788 1.00 0.00 C ATOM 210 C THR A 18 -16.735 -1.743 -0.973 1.00 0.00 C ATOM 211 O THR A 18 -16.209 -2.597 -0.288 1.00 0.00 O ATOM 212 CB THR A 18 -17.623 -2.900 -3.002 1.00 0.00 C ATOM 213 OG1 THR A 18 -16.423 -2.404 -3.579 1.00 0.00 O ATOM 214 CG2 THR A 18 -18.749 -2.844 -4.035 1.00 0.00 C ATOM 0 H THR A 18 -18.070 -0.262 -2.955 1.00 0.00 H new ATOM 0 HA THR A 18 -18.711 -2.587 -1.170 1.00 0.00 H new ATOM 0 HB THR A 18 -17.475 -3.933 -2.686 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.183 -2.952 -4.355 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.482 -3.454 -4.898 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.669 -3.226 -3.592 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.901 -1.812 -4.352 1.00 0.00 H new ATOM 222 N CYS A 19 -16.247 -0.534 -1.042 1.00 0.00 N ATOM 223 CA CYS A 19 -15.023 -0.177 -0.272 1.00 0.00 C ATOM 224 C CYS A 19 -13.792 -0.756 -0.976 1.00 0.00 C ATOM 225 O CYS A 19 -12.700 -0.748 -0.445 1.00 0.00 O ATOM 226 CB CYS A 19 -15.128 -0.762 1.140 1.00 0.00 C ATOM 227 SG CYS A 19 -14.316 0.344 2.321 1.00 0.00 S ATOM 0 H CYS A 19 -16.644 0.222 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.929 0.907 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.175 -0.895 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -14.663 -1.747 1.171 1.00 0.00 H new ATOM 232 N LYS A 20 -13.959 -1.259 -2.169 1.00 0.00 N ATOM 233 CA LYS A 20 -12.795 -1.843 -2.900 1.00 0.00 C ATOM 234 C LYS A 20 -12.495 -1.011 -4.147 1.00 0.00 C ATOM 235 O LYS A 20 -13.105 0.008 -4.386 1.00 0.00 O ATOM 236 CB LYS A 20 -13.121 -3.279 -3.315 1.00 0.00 C ATOM 237 CG LYS A 20 -13.215 -4.168 -2.071 1.00 0.00 C ATOM 238 CD LYS A 20 -12.449 -5.468 -2.319 1.00 0.00 C ATOM 239 CE LYS A 20 -11.105 -5.418 -1.590 1.00 0.00 C ATOM 240 NZ LYS A 20 -10.480 -6.771 -1.609 1.00 0.00 N ATOM 0 H LYS A 20 -14.848 -1.291 -2.669 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.923 -1.839 -2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.063 -3.304 -3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.350 -3.657 -3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.802 -3.648 -1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.259 -4.385 -1.843 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.033 -6.319 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.289 -5.610 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.446 -4.694 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.249 -5.086 -0.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.566 -6.738 -1.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.108 -7.450 -1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.329 -7.070 -2.594 1.00 0.00 H new ATOM 254 N LEU A 21 -11.554 -1.440 -4.945 1.00 0.00 N ATOM 255 CA LEU A 21 -11.211 -0.674 -6.178 1.00 0.00 C ATOM 256 C LEU A 21 -12.430 -0.621 -7.103 1.00 0.00 C ATOM 257 O LEU A 21 -13.054 -1.625 -7.380 1.00 0.00 O ATOM 258 CB LEU A 21 -10.053 -1.366 -6.902 1.00 0.00 C ATOM 259 CG LEU A 21 -8.728 -0.966 -6.250 1.00 0.00 C ATOM 260 CD1 LEU A 21 -7.840 -2.203 -6.098 1.00 0.00 C ATOM 261 CD2 LEU A 21 -8.017 0.064 -7.131 1.00 0.00 C ATOM 0 H LEU A 21 -11.008 -2.288 -4.796 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.917 0.340 -5.905 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.179 -2.448 -6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.051 -1.086 -7.956 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.922 -0.534 -5.268 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.896 -1.918 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.345 -2.939 -5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.646 -2.634 -7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.073 0.350 -6.667 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.823 -0.369 -8.112 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.648 0.946 -7.242 1.00 0.00 H new ATOM 273 N ARG A 22 -12.778 0.545 -7.579 1.00 0.00 N ATOM 274 CA ARG A 22 -13.961 0.658 -8.479 1.00 0.00 C ATOM 275 C ARG A 22 -13.558 0.295 -9.922 1.00 0.00 C ATOM 276 O ARG A 22 -14.152 -0.581 -10.518 1.00 0.00 O ATOM 277 CB ARG A 22 -14.527 2.090 -8.398 1.00 0.00 C ATOM 278 CG ARG A 22 -15.102 2.530 -9.750 1.00 0.00 C ATOM 279 CD ARG A 22 -16.227 1.578 -10.161 1.00 0.00 C ATOM 280 NE ARG A 22 -16.053 1.189 -11.588 1.00 0.00 N ATOM 281 CZ ARG A 22 -17.072 1.230 -12.404 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.070 0.406 -12.243 1.00 0.00 N ATOM 283 NH2 ARG A 22 -17.089 2.095 -13.382 1.00 0.00 N ATOM 0 H ARG A 22 -12.295 1.422 -7.384 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.737 -0.039 -8.163 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.305 2.135 -7.636 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.740 2.779 -8.092 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.481 3.550 -9.681 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.318 2.532 -10.507 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.217 0.691 -9.528 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -17.195 2.059 -10.020 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.139 0.891 -11.928 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.055 -0.271 -11.480 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.866 0.438 -12.880 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.307 2.738 -13.508 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.884 2.128 -14.020 1.00 0.00 H new ATOM 297 N PRO A 23 -12.566 0.976 -10.441 1.00 0.00 N ATOM 298 CA PRO A 23 -12.080 0.735 -11.813 1.00 0.00 C ATOM 299 C PRO A 23 -11.207 -0.522 -11.860 1.00 0.00 C ATOM 300 O PRO A 23 -11.231 -1.342 -10.963 1.00 0.00 O ATOM 301 CB PRO A 23 -11.254 1.985 -12.127 1.00 0.00 C ATOM 302 CG PRO A 23 -10.845 2.590 -10.763 1.00 0.00 C ATOM 303 CD PRO A 23 -11.841 2.042 -9.723 1.00 0.00 C ATOM 0 HA PRO A 23 -12.885 0.571 -12.529 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.375 1.731 -12.719 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.836 2.699 -12.710 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.823 2.311 -10.506 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.879 3.679 -10.796 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.326 1.651 -8.846 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.520 2.820 -9.374 1.00 0.00 H new ATOM 311 N GLY A 24 -10.436 -0.679 -12.901 1.00 0.00 N ATOM 312 CA GLY A 24 -9.562 -1.881 -13.008 1.00 0.00 C ATOM 313 C GLY A 24 -8.195 -1.570 -12.396 1.00 0.00 C ATOM 314 O GLY A 24 -7.184 -2.103 -12.807 1.00 0.00 O ATOM 0 H GLY A 24 -10.374 -0.026 -13.682 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.020 -2.725 -12.492 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.448 -2.170 -14.053 1.00 0.00 H new ATOM 318 N ALA A 25 -8.158 -0.708 -11.418 1.00 0.00 N ATOM 319 CA ALA A 25 -6.859 -0.357 -10.780 1.00 0.00 C ATOM 320 C ALA A 25 -6.471 -1.449 -9.775 1.00 0.00 C ATOM 321 O ALA A 25 -7.318 -2.057 -9.150 1.00 0.00 O ATOM 322 CB ALA A 25 -7.004 0.984 -10.058 1.00 0.00 C ATOM 0 H ALA A 25 -8.973 -0.231 -11.033 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.082 -0.280 -11.540 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.057 1.248 -9.588 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.281 1.756 -10.776 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.778 0.904 -9.295 1.00 0.00 H new ATOM 328 N GLN A 26 -5.197 -1.706 -9.617 1.00 0.00 N ATOM 329 CA GLN A 26 -4.761 -2.762 -8.656 1.00 0.00 C ATOM 330 C GLN A 26 -4.681 -2.176 -7.245 1.00 0.00 C ATOM 331 O GLN A 26 -4.397 -2.870 -6.290 1.00 0.00 O ATOM 332 CB GLN A 26 -3.382 -3.283 -9.068 1.00 0.00 C ATOM 333 CG GLN A 26 -3.515 -4.715 -9.582 1.00 0.00 C ATOM 334 CD GLN A 26 -3.792 -4.697 -11.086 1.00 0.00 C ATOM 335 OE1 GLN A 26 -4.840 -4.261 -11.519 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.889 -5.158 -11.908 1.00 0.00 N ATOM 0 H GLN A 26 -4.442 -1.231 -10.111 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.482 -3.580 -8.666 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.956 -2.645 -9.842 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.700 -3.252 -8.218 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.601 -5.272 -9.377 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.323 -5.226 -9.059 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.009 -5.524 -11.545 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.064 -5.152 -12.913 1.00 0.00 H new ATOM 345 N CYS A 27 -4.923 -0.904 -7.107 1.00 0.00 N ATOM 346 CA CYS A 27 -4.855 -0.268 -5.760 1.00 0.00 C ATOM 347 C CYS A 27 -5.415 1.149 -5.842 1.00 0.00 C ATOM 348 O CYS A 27 -5.030 1.931 -6.689 1.00 0.00 O ATOM 349 CB CYS A 27 -3.404 -0.207 -5.301 1.00 0.00 C ATOM 350 SG CYS A 27 -2.424 0.636 -6.562 1.00 0.00 S ATOM 0 H CYS A 27 -5.166 -0.273 -7.871 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.439 -0.854 -5.051 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.331 0.323 -4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.019 -1.213 -5.135 1.00 0.00 H new ATOM 355 N GLY A 28 -6.319 1.489 -4.970 1.00 0.00 N ATOM 356 CA GLY A 28 -6.898 2.856 -5.002 1.00 0.00 C ATOM 357 C GLY A 28 -6.105 3.767 -4.066 1.00 0.00 C ATOM 358 O GLY A 28 -5.923 4.939 -4.330 1.00 0.00 O ATOM 0 H GLY A 28 -6.681 0.879 -4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.872 3.250 -6.018 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.944 2.827 -4.698 1.00 0.00 H new ATOM 362 N GLU A 29 -5.634 3.238 -2.971 1.00 0.00 N ATOM 363 CA GLU A 29 -4.858 4.080 -2.020 1.00 0.00 C ATOM 364 C GLU A 29 -3.801 3.222 -1.316 1.00 0.00 C ATOM 365 O GLU A 29 -4.019 2.058 -1.041 1.00 0.00 O ATOM 366 CB GLU A 29 -5.813 4.675 -0.985 1.00 0.00 C ATOM 367 CG GLU A 29 -5.042 5.612 -0.057 1.00 0.00 C ATOM 368 CD GLU A 29 -5.015 5.029 1.357 1.00 0.00 C ATOM 369 OE1 GLU A 29 -4.286 4.075 1.570 1.00 0.00 O ATOM 370 OE2 GLU A 29 -5.726 5.546 2.204 1.00 0.00 O ATOM 0 H GLU A 29 -5.752 2.263 -2.695 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.360 4.883 -2.563 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.614 5.220 -1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.282 3.878 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.025 5.748 -0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.511 6.596 -0.046 1.00 0.00 H new ATOM 377 N GLY A 30 -2.662 3.786 -1.016 1.00 0.00 N ATOM 378 CA GLY A 30 -1.605 2.994 -0.324 1.00 0.00 C ATOM 379 C GLY A 30 -0.226 3.583 -0.634 1.00 0.00 C ATOM 380 O GLY A 30 -0.076 4.419 -1.503 1.00 0.00 O ATOM 0 H GLY A 30 -2.419 4.756 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.779 3.000 0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.647 1.954 -0.648 1.00 0.00 H new ATOM 384 N LEU A 31 0.781 3.149 0.074 1.00 0.00 N ATOM 385 CA LEU A 31 2.154 3.674 -0.171 1.00 0.00 C ATOM 386 C LEU A 31 2.705 3.077 -1.468 1.00 0.00 C ATOM 387 O LEU A 31 3.316 3.757 -2.268 1.00 0.00 O ATOM 388 CB LEU A 31 3.064 3.278 0.994 1.00 0.00 C ATOM 389 CG LEU A 31 3.038 4.372 2.060 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.463 3.785 3.407 1.00 0.00 C ATOM 391 CD2 LEU A 31 4.006 5.491 1.664 1.00 0.00 C ATOM 0 H LEU A 31 0.711 2.451 0.814 1.00 0.00 H new ATOM 0 HA LEU A 31 2.118 4.760 -0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.733 2.332 1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.083 3.128 0.638 1.00 0.00 H new ATOM 0 HG LEU A 31 2.028 4.774 2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.444 4.566 4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.776 2.988 3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.473 3.382 3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.989 6.273 2.423 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.015 5.087 1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.704 5.911 0.704 1.00 0.00 H new ATOM 403 N CYS A 32 2.499 1.806 -1.675 1.00 0.00 N ATOM 404 CA CYS A 32 3.015 1.156 -2.912 1.00 0.00 C ATOM 405 C CYS A 32 1.947 1.192 -4.003 1.00 0.00 C ATOM 406 O CYS A 32 1.704 0.209 -4.675 1.00 0.00 O ATOM 407 CB CYS A 32 3.377 -0.297 -2.610 1.00 0.00 C ATOM 408 SG CYS A 32 4.127 -0.400 -0.968 1.00 0.00 S ATOM 0 H CYS A 32 1.994 1.188 -1.039 1.00 0.00 H new ATOM 0 HA CYS A 32 3.899 1.693 -3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.485 -0.922 -2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.069 -0.675 -3.362 1.00 0.00 H new ATOM 413 N CYS A 33 1.310 2.311 -4.195 1.00 0.00 N ATOM 414 CA CYS A 33 0.268 2.389 -5.252 1.00 0.00 C ATOM 415 C CYS A 33 0.531 3.601 -6.147 1.00 0.00 C ATOM 416 O CYS A 33 0.190 4.719 -5.814 1.00 0.00 O ATOM 417 CB CYS A 33 -1.115 2.509 -4.610 1.00 0.00 C ATOM 418 SG CYS A 33 -2.365 2.544 -5.913 1.00 0.00 S ATOM 0 H CYS A 33 1.465 3.171 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 33 0.303 1.483 -5.856 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.293 1.668 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.173 3.415 -4.007 1.00 0.00 H new ATOM 423 N GLU A 34 1.130 3.384 -7.287 1.00 0.00 N ATOM 424 CA GLU A 34 1.411 4.513 -8.213 1.00 0.00 C ATOM 425 C GLU A 34 0.427 4.451 -9.379 1.00 0.00 C ATOM 426 O GLU A 34 0.293 3.438 -10.037 1.00 0.00 O ATOM 427 CB GLU A 34 2.843 4.397 -8.742 1.00 0.00 C ATOM 428 CG GLU A 34 3.819 4.931 -7.691 1.00 0.00 C ATOM 429 CD GLU A 34 5.231 4.975 -8.279 1.00 0.00 C ATOM 430 OE1 GLU A 34 5.406 5.624 -9.297 1.00 0.00 O ATOM 431 OE2 GLU A 34 6.111 4.361 -7.701 1.00 0.00 O ATOM 0 H GLU A 34 1.437 2.469 -7.616 1.00 0.00 H new ATOM 0 HA GLU A 34 1.301 5.461 -7.686 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.074 3.357 -8.973 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.946 4.960 -9.669 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.516 5.928 -7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.802 4.294 -6.807 1.00 0.00 H new ATOM 438 N GLN A 35 -0.275 5.518 -9.634 1.00 0.00 N ATOM 439 CA GLN A 35 -1.260 5.501 -10.749 1.00 0.00 C ATOM 440 C GLN A 35 -2.330 4.453 -10.442 1.00 0.00 C ATOM 441 O GLN A 35 -2.845 3.795 -11.324 1.00 0.00 O ATOM 442 CB GLN A 35 -0.552 5.145 -12.058 1.00 0.00 C ATOM 443 CG GLN A 35 -1.271 5.819 -13.228 1.00 0.00 C ATOM 444 CD GLN A 35 -0.611 7.165 -13.528 1.00 0.00 C ATOM 445 OE1 GLN A 35 0.494 7.214 -14.033 1.00 0.00 O ATOM 446 NE2 GLN A 35 -1.243 8.268 -13.237 1.00 0.00 N ATOM 0 H GLN A 35 -0.210 6.397 -9.121 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.720 6.484 -10.852 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.488 5.470 -12.021 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.544 4.064 -12.197 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.232 5.179 -14.109 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.324 5.965 -12.986 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.170 8.228 -12.813 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.810 9.171 -13.433 1.00 0.00 H new ATOM 455 N CYS A 36 -2.658 4.293 -9.190 1.00 0.00 N ATOM 456 CA CYS A 36 -3.686 3.288 -8.804 1.00 0.00 C ATOM 457 C CYS A 36 -3.194 1.883 -9.158 1.00 0.00 C ATOM 458 O CYS A 36 -3.972 0.959 -9.287 1.00 0.00 O ATOM 459 CB CYS A 36 -4.991 3.559 -9.548 1.00 0.00 C ATOM 460 SG CYS A 36 -5.998 4.726 -8.605 1.00 0.00 S ATOM 0 H CYS A 36 -2.256 4.818 -8.414 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.859 3.360 -7.730 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.779 3.963 -10.538 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.538 2.627 -9.694 1.00 0.00 H new ATOM 465 N LYS A 37 -1.911 1.712 -9.323 1.00 0.00 N ATOM 466 CA LYS A 37 -1.386 0.363 -9.674 1.00 0.00 C ATOM 467 C LYS A 37 -0.395 -0.098 -8.604 1.00 0.00 C ATOM 468 O LYS A 37 0.083 0.685 -7.808 1.00 0.00 O ATOM 469 CB LYS A 37 -0.685 0.425 -11.032 1.00 0.00 C ATOM 470 CG LYS A 37 -1.481 -0.390 -12.053 1.00 0.00 C ATOM 471 CD LYS A 37 -0.814 -0.279 -13.425 1.00 0.00 C ATOM 472 CE LYS A 37 -1.724 -0.898 -14.487 1.00 0.00 C ATOM 473 NZ LYS A 37 -1.160 -0.631 -15.840 1.00 0.00 N ATOM 0 H LYS A 37 -1.207 2.444 -9.230 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.213 -0.345 -9.726 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.601 1.460 -11.363 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.329 0.033 -10.948 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.529 -1.434 -11.743 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.507 -0.026 -12.105 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.619 0.767 -13.663 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.150 -0.788 -13.415 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.813 -1.972 -14.324 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.728 -0.479 -14.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.778 -1.052 -16.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.097 0.396 -15.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.211 -1.051 -15.909 1.00 0.00 H new ATOM 487 N PHE A 38 -0.085 -1.366 -8.579 1.00 0.00 N ATOM 488 CA PHE A 38 0.870 -1.879 -7.558 1.00 0.00 C ATOM 489 C PHE A 38 2.298 -1.530 -7.972 1.00 0.00 C ATOM 490 O PHE A 38 2.805 -2.026 -8.958 1.00 0.00 O ATOM 491 CB PHE A 38 0.753 -3.402 -7.461 1.00 0.00 C ATOM 492 CG PHE A 38 -0.472 -3.778 -6.665 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.767 -3.106 -5.473 1.00 0.00 C ATOM 494 CD2 PHE A 38 -1.309 -4.805 -7.116 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.898 -3.463 -4.732 1.00 0.00 C ATOM 496 CE2 PHE A 38 -2.441 -5.161 -6.374 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.737 -4.489 -5.183 1.00 0.00 C ATOM 0 H PHE A 38 -0.452 -2.068 -9.222 1.00 0.00 H new ATOM 0 HA PHE A 38 0.636 -1.424 -6.595 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.694 -3.834 -8.460 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.644 -3.814 -6.988 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.122 -2.313 -5.126 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.081 -5.323 -8.036 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.124 -2.947 -3.811 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.086 -5.955 -6.721 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.612 -4.762 -4.612 1.00 0.00 H new ATOM 507 N SER A 39 2.961 -0.698 -7.220 1.00 0.00 N ATOM 508 CA SER A 39 4.362 -0.350 -7.576 1.00 0.00 C ATOM 509 C SER A 39 5.191 -1.633 -7.552 1.00 0.00 C ATOM 510 O SER A 39 4.667 -2.711 -7.356 1.00 0.00 O ATOM 511 CB SER A 39 4.923 0.643 -6.560 1.00 0.00 C ATOM 512 OG SER A 39 4.309 1.910 -6.753 1.00 0.00 O ATOM 0 H SER A 39 2.596 -0.247 -6.381 1.00 0.00 H new ATOM 0 HA SER A 39 4.397 0.106 -8.566 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.738 0.287 -5.546 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.003 0.728 -6.676 1.00 0.00 H new ATOM 0 HG SER A 39 4.952 2.526 -7.161 1.00 0.00 H new ATOM 518 N ARG A 40 6.474 -1.536 -7.743 1.00 0.00 N ATOM 519 CA ARG A 40 7.308 -2.767 -7.719 1.00 0.00 C ATOM 520 C ARG A 40 7.720 -3.070 -6.276 1.00 0.00 C ATOM 521 O ARG A 40 7.494 -2.285 -5.379 1.00 0.00 O ATOM 522 CB ARG A 40 8.559 -2.559 -8.576 1.00 0.00 C ATOM 523 CG ARG A 40 8.150 -2.247 -10.018 1.00 0.00 C ATOM 524 CD ARG A 40 7.797 -3.547 -10.743 1.00 0.00 C ATOM 525 NE ARG A 40 8.448 -3.560 -12.084 1.00 0.00 N ATOM 526 CZ ARG A 40 7.769 -3.210 -13.143 1.00 0.00 C ATOM 527 NH1 ARG A 40 6.593 -3.730 -13.364 1.00 0.00 N ATOM 528 NH2 ARG A 40 8.268 -2.342 -13.980 1.00 0.00 N ATOM 0 H ARG A 40 6.979 -0.666 -7.913 1.00 0.00 H new ATOM 0 HA ARG A 40 6.734 -3.603 -8.119 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.156 -1.742 -8.172 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.182 -3.453 -8.550 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.295 -1.570 -10.026 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.964 -1.739 -10.536 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.129 -4.404 -10.157 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.716 -3.634 -10.851 1.00 0.00 H new ATOM 0 HE ARG A 40 9.424 -3.842 -12.174 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.205 -4.409 -12.710 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.062 -3.457 -14.191 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.188 -1.937 -13.807 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.738 -2.068 -14.807 1.00 0.00 H new ATOM 542 N ALA A 41 8.320 -4.205 -6.047 1.00 0.00 N ATOM 543 CA ALA A 41 8.745 -4.560 -4.663 1.00 0.00 C ATOM 544 C ALA A 41 10.094 -3.921 -4.361 1.00 0.00 C ATOM 545 O ALA A 41 10.822 -3.517 -5.245 1.00 0.00 O ATOM 546 CB ALA A 41 8.861 -6.079 -4.535 1.00 0.00 C ATOM 0 H ALA A 41 8.535 -4.903 -6.759 1.00 0.00 H new ATOM 0 HA ALA A 41 8.003 -4.192 -3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.172 -6.336 -3.522 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.894 -6.537 -4.745 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.600 -6.449 -5.246 1.00 0.00 H new ATOM 552 N GLY A 42 10.420 -3.815 -3.107 1.00 0.00 N ATOM 553 CA GLY A 42 11.707 -3.192 -2.719 1.00 0.00 C ATOM 554 C GLY A 42 11.630 -1.699 -3.013 1.00 0.00 C ATOM 555 O GLY A 42 12.627 -1.054 -3.271 1.00 0.00 O ATOM 0 H GLY A 42 9.844 -4.136 -2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.905 -3.360 -1.660 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.529 -3.645 -3.273 1.00 0.00 H new ATOM 559 N LYS A 43 10.453 -1.143 -2.982 1.00 0.00 N ATOM 560 CA LYS A 43 10.327 0.312 -3.264 1.00 0.00 C ATOM 561 C LYS A 43 10.350 1.089 -1.943 1.00 0.00 C ATOM 562 O LYS A 43 9.630 0.781 -1.015 1.00 0.00 O ATOM 563 CB LYS A 43 9.019 0.578 -4.049 1.00 0.00 C ATOM 564 CG LYS A 43 8.131 1.608 -3.326 1.00 0.00 C ATOM 565 CD LYS A 43 8.746 3.000 -3.483 1.00 0.00 C ATOM 566 CE LYS A 43 7.633 4.043 -3.606 1.00 0.00 C ATOM 567 NZ LYS A 43 7.347 4.624 -2.263 1.00 0.00 N ATOM 0 H LYS A 43 9.580 -1.628 -2.776 1.00 0.00 H new ATOM 0 HA LYS A 43 11.164 0.648 -3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.260 0.940 -5.048 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.470 -0.356 -4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.124 1.593 -3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.043 1.353 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.378 3.228 -2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.384 3.029 -4.366 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.932 4.830 -4.298 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.733 3.584 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.051 5.615 -2.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.586 4.083 -1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.204 4.580 -1.676 1.00 0.00 H new ATOM 581 N ILE A 44 11.164 2.102 -1.863 1.00 0.00 N ATOM 582 CA ILE A 44 11.222 2.910 -0.615 1.00 0.00 C ATOM 583 C ILE A 44 9.817 3.448 -0.320 1.00 0.00 C ATOM 584 O ILE A 44 9.374 4.414 -0.907 1.00 0.00 O ATOM 585 CB ILE A 44 12.207 4.067 -0.817 1.00 0.00 C ATOM 586 CG1 ILE A 44 11.913 5.198 0.177 1.00 0.00 C ATOM 587 CG2 ILE A 44 12.070 4.597 -2.242 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.216 4.723 1.599 1.00 0.00 C ATOM 0 H ILE A 44 11.792 2.406 -2.607 1.00 0.00 H new ATOM 0 HA ILE A 44 11.560 2.303 0.225 1.00 0.00 H new ATOM 0 HB ILE A 44 13.221 3.705 -0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.518 6.072 -0.062 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.869 5.502 0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.768 5.421 -2.393 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.292 3.799 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.052 4.951 -2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.007 5.528 2.304 1.00 0.00 H new ATOM 0 HD12 ILE A 44 11.591 3.862 1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.266 4.441 1.672 1.00 0.00 H new ATOM 600 N CYS A 45 9.117 2.830 0.590 1.00 0.00 N ATOM 601 CA CYS A 45 7.737 3.313 0.922 1.00 0.00 C ATOM 602 C CYS A 45 7.811 4.299 2.081 1.00 0.00 C ATOM 603 O CYS A 45 6.924 5.103 2.287 1.00 0.00 O ATOM 604 CB CYS A 45 6.800 2.161 1.323 1.00 0.00 C ATOM 605 SG CYS A 45 7.687 0.591 1.497 1.00 0.00 S ATOM 0 H CYS A 45 9.433 2.017 1.118 1.00 0.00 H new ATOM 0 HA CYS A 45 7.334 3.787 0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.308 2.405 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.017 2.053 0.573 1.00 0.00 H new ATOM 610 N ARG A 46 8.859 4.239 2.846 1.00 0.00 N ATOM 611 CA ARG A 46 8.983 5.173 4.000 1.00 0.00 C ATOM 612 C ARG A 46 10.442 5.261 4.446 1.00 0.00 C ATOM 613 O ARG A 46 11.201 4.321 4.316 1.00 0.00 O ATOM 614 CB ARG A 46 8.126 4.662 5.160 1.00 0.00 C ATOM 615 CG ARG A 46 6.838 5.483 5.242 1.00 0.00 C ATOM 616 CD ARG A 46 6.205 5.305 6.624 1.00 0.00 C ATOM 617 NE ARG A 46 5.299 4.123 6.608 1.00 0.00 N ATOM 618 CZ ARG A 46 5.469 3.158 7.471 1.00 0.00 C ATOM 619 NH1 ARG A 46 6.672 2.838 7.863 1.00 0.00 N ATOM 620 NH2 ARG A 46 4.436 2.515 7.944 1.00 0.00 N ATOM 0 H ARG A 46 9.634 3.587 2.726 1.00 0.00 H new ATOM 0 HA ARG A 46 8.642 6.163 3.698 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.889 3.608 5.015 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.679 4.739 6.096 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.054 6.536 5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.141 5.164 4.467 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.982 5.171 7.377 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.647 6.200 6.898 1.00 0.00 H new ATOM 0 HE ARG A 46 4.546 4.067 5.923 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.479 3.342 7.495 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.805 2.084 8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.496 2.766 7.639 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.569 1.761 8.618 1.00 0.00 H new ATOM 634 N ILE A 47 10.838 6.386 4.976 1.00 0.00 N ATOM 635 CA ILE A 47 12.244 6.539 5.439 1.00 0.00 C ATOM 636 C ILE A 47 12.445 5.706 6.713 1.00 0.00 C ATOM 637 O ILE A 47 11.595 4.923 7.087 1.00 0.00 O ATOM 638 CB ILE A 47 12.522 8.025 5.715 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.025 8.291 5.606 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.035 8.406 7.116 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.258 9.606 4.860 1.00 0.00 C ATOM 0 H ILE A 47 10.246 7.206 5.108 1.00 0.00 H new ATOM 0 HA ILE A 47 12.937 6.187 4.675 1.00 0.00 H new ATOM 0 HB ILE A 47 11.987 8.627 4.980 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.469 8.341 6.600 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.513 7.471 5.080 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.239 9.461 7.297 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.963 8.225 7.190 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.557 7.803 7.859 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.329 9.796 4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.828 9.539 3.861 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.784 10.422 5.405 1.00 0.00 H new ATOM 653 N ALA A 48 13.555 5.863 7.379 1.00 0.00 N ATOM 654 CA ALA A 48 13.791 5.070 8.620 1.00 0.00 C ATOM 655 C ALA A 48 14.144 6.010 9.774 1.00 0.00 C ATOM 656 O ALA A 48 14.993 6.871 9.650 1.00 0.00 O ATOM 657 CB ALA A 48 14.944 4.094 8.384 1.00 0.00 C ATOM 0 H ALA A 48 14.306 6.503 7.120 1.00 0.00 H new ATOM 0 HA ALA A 48 12.888 4.515 8.873 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.120 3.513 9.289 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.690 3.422 7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.846 4.651 8.130 1.00 0.00 H new ATOM 663 N ARG A 49 13.500 5.851 10.898 1.00 0.00 N ATOM 664 CA ARG A 49 13.797 6.733 12.062 1.00 0.00 C ATOM 665 C ARG A 49 14.782 6.031 13.000 1.00 0.00 C ATOM 666 O ARG A 49 14.401 5.218 13.819 1.00 0.00 O ATOM 667 CB ARG A 49 12.502 7.032 12.819 1.00 0.00 C ATOM 668 CG ARG A 49 12.058 8.465 12.523 1.00 0.00 C ATOM 669 CD ARG A 49 12.660 9.410 13.564 1.00 0.00 C ATOM 670 NE ARG A 49 12.299 10.815 13.227 1.00 0.00 N ATOM 671 CZ ARG A 49 13.059 11.797 13.627 1.00 0.00 C ATOM 672 NH1 ARG A 49 13.030 12.177 14.876 1.00 0.00 N ATOM 673 NH2 ARG A 49 13.848 12.399 12.780 1.00 0.00 N ATOM 0 H ARG A 49 12.780 5.147 11.061 1.00 0.00 H new ATOM 0 HA ARG A 49 14.236 7.665 11.706 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.723 6.330 12.521 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.656 6.901 13.890 1.00 0.00 H new ATOM 0 HG2 ARG A 49 12.378 8.757 11.523 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.970 8.531 12.542 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.290 9.157 14.558 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.744 9.298 13.589 1.00 0.00 H new ATOM 0 HE ARG A 49 11.458 11.009 12.684 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.413 11.706 15.538 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.624 12.945 15.189 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.871 12.102 11.804 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.442 13.167 13.093 1.00 0.00 H new ATOM 687 N GLY A 50 16.044 6.337 12.887 1.00 0.00 N ATOM 688 CA GLY A 50 17.050 5.685 13.771 1.00 0.00 C ATOM 689 C GLY A 50 18.343 5.454 12.988 1.00 0.00 C ATOM 690 O GLY A 50 19.105 6.369 12.745 1.00 0.00 O ATOM 0 H GLY A 50 16.423 7.010 12.221 1.00 0.00 H new ATOM 0 HA2 GLY A 50 17.246 6.312 14.641 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.663 4.736 14.143 1.00 0.00 H new ATOM 694 N ASP A 51 18.595 4.239 12.593 1.00 0.00 N ATOM 695 CA ASP A 51 19.838 3.947 11.826 1.00 0.00 C ATOM 696 C ASP A 51 19.796 2.504 11.322 1.00 0.00 C ATOM 697 O ASP A 51 20.663 1.707 11.621 1.00 0.00 O ATOM 698 CB ASP A 51 21.053 4.136 12.736 1.00 0.00 C ATOM 699 CG ASP A 51 21.814 5.394 12.315 1.00 0.00 C ATOM 700 OD1 ASP A 51 21.827 5.684 11.130 1.00 0.00 O ATOM 701 OD2 ASP A 51 22.371 6.043 13.183 1.00 0.00 O ATOM 0 H ASP A 51 17.994 3.434 12.768 1.00 0.00 H new ATOM 0 HA ASP A 51 19.912 4.626 10.977 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.733 4.222 13.774 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.706 3.265 12.674 1.00 0.00 H new ATOM 706 N TRP A 52 18.793 2.161 10.562 1.00 0.00 N ATOM 707 CA TRP A 52 18.695 0.770 10.041 1.00 0.00 C ATOM 708 C TRP A 52 18.452 0.809 8.526 1.00 0.00 C ATOM 709 O TRP A 52 19.344 1.117 7.761 1.00 0.00 O ATOM 710 CB TRP A 52 17.549 0.039 10.754 1.00 0.00 C ATOM 711 CG TRP A 52 16.468 1.014 11.118 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.861 1.867 10.257 1.00 0.00 C ATOM 713 CD2 TRP A 52 15.859 1.251 12.422 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.918 2.604 10.949 1.00 0.00 N ATOM 715 CE2 TRP A 52 14.879 2.262 12.285 1.00 0.00 C ATOM 716 CE3 TRP A 52 16.059 0.690 13.697 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.124 2.702 13.374 1.00 0.00 C ATOM 718 CZ3 TRP A 52 15.301 1.132 14.794 1.00 0.00 C ATOM 719 CH2 TRP A 52 14.336 2.136 14.633 1.00 0.00 C ATOM 0 H TRP A 52 18.037 2.785 10.279 1.00 0.00 H new ATOM 0 HA TRP A 52 19.625 0.234 10.232 1.00 0.00 H new ATOM 0 HB2 TRP A 52 17.145 -0.740 10.107 1.00 0.00 H new ATOM 0 HB3 TRP A 52 17.923 -0.454 11.651 1.00 0.00 H new ATOM 0 HD1 TRP A 52 16.078 1.956 9.203 1.00 0.00 H new ATOM 0 HE1 TRP A 52 14.323 3.315 10.523 1.00 0.00 H new ATOM 0 HE3 TRP A 52 16.799 -0.085 13.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.381 3.475 13.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 15.463 0.695 15.768 1.00 0.00 H new ATOM 0 HH2 TRP A 52 13.757 2.471 15.481 1.00 0.00 H new ATOM 730 N ASN A 53 17.262 0.506 8.077 1.00 0.00 N ATOM 731 CA ASN A 53 16.993 0.538 6.612 1.00 0.00 C ATOM 732 C ASN A 53 15.648 1.223 6.358 1.00 0.00 C ATOM 733 O ASN A 53 14.775 1.231 7.202 1.00 0.00 O ATOM 734 CB ASN A 53 16.957 -0.892 6.069 1.00 0.00 C ATOM 735 CG ASN A 53 18.362 -1.302 5.626 1.00 0.00 C ATOM 736 OD1 ASN A 53 19.158 -1.752 6.426 1.00 0.00 O ATOM 737 ND2 ASN A 53 18.705 -1.165 4.373 1.00 0.00 N ATOM 0 H ASN A 53 16.469 0.239 8.660 1.00 0.00 H new ATOM 0 HA ASN A 53 17.782 1.094 6.106 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.592 -1.575 6.836 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.265 -0.957 5.229 1.00 0.00 H new ATOM 0 HD21 ASN A 53 19.640 -1.436 4.068 1.00 0.00 H new ATOM 0 HD22 ASN A 53 18.038 -0.787 3.700 1.00 0.00 H new ATOM 744 N ASP A 54 15.477 1.805 5.201 1.00 0.00 N ATOM 745 CA ASP A 54 14.192 2.496 4.895 1.00 0.00 C ATOM 746 C ASP A 54 13.061 1.467 4.808 1.00 0.00 C ATOM 747 O ASP A 54 13.083 0.452 5.475 1.00 0.00 O ATOM 748 CB ASP A 54 14.316 3.234 3.560 1.00 0.00 C ATOM 749 CG ASP A 54 14.489 2.218 2.430 1.00 0.00 C ATOM 750 OD1 ASP A 54 15.256 1.286 2.612 1.00 0.00 O ATOM 751 OD2 ASP A 54 13.854 2.389 1.403 1.00 0.00 O ATOM 0 H ASP A 54 16.172 1.831 4.455 1.00 0.00 H new ATOM 0 HA ASP A 54 13.968 3.211 5.687 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.428 3.842 3.384 1.00 0.00 H new ATOM 0 HB3 ASP A 54 15.168 3.914 3.586 1.00 0.00 H new ATOM 756 N ASP A 55 12.070 1.722 3.995 1.00 0.00 N ATOM 757 CA ASP A 55 10.942 0.755 3.875 1.00 0.00 C ATOM 758 C ASP A 55 10.801 0.298 2.421 1.00 0.00 C ATOM 759 O ASP A 55 10.496 1.074 1.540 1.00 0.00 O ATOM 760 CB ASP A 55 9.643 1.425 4.326 1.00 0.00 C ATOM 761 CG ASP A 55 9.312 0.981 5.752 1.00 0.00 C ATOM 762 OD1 ASP A 55 8.801 -0.116 5.905 1.00 0.00 O ATOM 763 OD2 ASP A 55 9.577 1.744 6.666 1.00 0.00 O ATOM 0 H ASP A 55 11.994 2.555 3.411 1.00 0.00 H new ATOM 0 HA ASP A 55 11.145 -0.110 4.506 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.747 2.509 4.286 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.829 1.157 3.652 1.00 0.00 H new ATOM 768 N ARG A 56 11.020 -0.962 2.171 1.00 0.00 N ATOM 769 CA ARG A 56 10.903 -1.492 0.781 1.00 0.00 C ATOM 770 C ARG A 56 9.465 -1.953 0.532 1.00 0.00 C ATOM 771 O ARG A 56 8.912 -2.732 1.282 1.00 0.00 O ATOM 772 CB ARG A 56 11.858 -2.678 0.632 1.00 0.00 C ATOM 773 CG ARG A 56 13.096 -2.246 -0.157 1.00 0.00 C ATOM 774 CD ARG A 56 13.970 -1.334 0.694 1.00 0.00 C ATOM 775 NE ARG A 56 13.851 -1.715 2.129 1.00 0.00 N ATOM 776 CZ ARG A 56 14.669 -2.596 2.638 1.00 0.00 C ATOM 777 NH1 ARG A 56 14.438 -3.870 2.480 1.00 0.00 N ATOM 778 NH2 ARG A 56 15.722 -2.202 3.302 1.00 0.00 N ATOM 0 H ARG A 56 11.277 -1.654 2.875 1.00 0.00 H new ATOM 0 HA ARG A 56 11.158 -0.716 0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.151 -3.047 1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.357 -3.499 0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.665 -3.124 -0.465 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.794 -1.727 -1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 56 15.009 -1.409 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.668 -0.295 0.558 1.00 0.00 H new ATOM 0 HE ARG A 56 13.132 -1.288 2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.618 -4.179 1.958 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.078 -4.558 2.878 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.905 -1.206 3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.361 -2.890 3.700 1.00 0.00 H new ATOM 792 N CYS A 57 8.856 -1.470 -0.517 1.00 0.00 N ATOM 793 CA CYS A 57 7.452 -1.870 -0.820 1.00 0.00 C ATOM 794 C CYS A 57 7.412 -3.329 -1.264 1.00 0.00 C ATOM 795 O CYS A 57 8.317 -3.808 -1.917 1.00 0.00 O ATOM 796 CB CYS A 57 6.911 -0.995 -1.946 1.00 0.00 C ATOM 797 SG CYS A 57 5.969 0.373 -1.240 1.00 0.00 S ATOM 0 H CYS A 57 9.271 -0.814 -1.179 1.00 0.00 H new ATOM 0 HA CYS A 57 6.844 -1.746 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.733 -0.612 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.277 -1.585 -2.608 1.00 0.00 H new ATOM 802 N THR A 58 6.363 -4.031 -0.914 1.00 0.00 N ATOM 803 CA THR A 58 6.240 -5.464 -1.310 1.00 0.00 C ATOM 804 C THR A 58 6.125 -5.577 -2.832 1.00 0.00 C ATOM 805 O THR A 58 6.584 -6.531 -3.429 1.00 0.00 O ATOM 806 CB THR A 58 4.988 -6.063 -0.663 1.00 0.00 C ATOM 807 OG1 THR A 58 4.382 -5.093 0.181 1.00 0.00 O ATOM 808 CG2 THR A 58 5.373 -7.291 0.161 1.00 0.00 C ATOM 0 H THR A 58 5.582 -3.668 -0.367 1.00 0.00 H new ATOM 0 HA THR A 58 7.125 -6.005 -0.975 1.00 0.00 H new ATOM 0 HB THR A 58 4.284 -6.359 -1.441 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.794 -5.541 0.824 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.480 -7.715 0.620 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.835 -8.034 -0.488 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.078 -7.000 0.939 1.00 0.00 H new ATOM 816 N GLY A 59 5.511 -4.615 -3.465 1.00 0.00 N ATOM 817 CA GLY A 59 5.364 -4.673 -4.947 1.00 0.00 C ATOM 818 C GLY A 59 3.985 -5.236 -5.303 1.00 0.00 C ATOM 819 O GLY A 59 3.395 -4.871 -6.300 1.00 0.00 O ATOM 0 H GLY A 59 5.105 -3.792 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.483 -3.677 -5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.146 -5.299 -5.376 1.00 0.00 H new ATOM 823 N GLN A 60 3.468 -6.119 -4.494 1.00 0.00 N ATOM 824 CA GLN A 60 2.128 -6.703 -4.782 1.00 0.00 C ATOM 825 C GLN A 60 1.120 -6.186 -3.753 1.00 0.00 C ATOM 826 O GLN A 60 -0.045 -6.532 -3.784 1.00 0.00 O ATOM 827 CB GLN A 60 2.213 -8.229 -4.693 1.00 0.00 C ATOM 828 CG GLN A 60 2.323 -8.821 -6.100 1.00 0.00 C ATOM 829 CD GLN A 60 1.490 -10.102 -6.181 1.00 0.00 C ATOM 830 OE1 GLN A 60 1.885 -11.130 -5.669 1.00 0.00 O ATOM 831 NE2 GLN A 60 0.345 -10.082 -6.806 1.00 0.00 N ATOM 0 H GLN A 60 3.917 -6.462 -3.644 1.00 0.00 H new ATOM 0 HA GLN A 60 1.807 -6.414 -5.783 1.00 0.00 H new ATOM 0 HB2 GLN A 60 3.077 -8.521 -4.096 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.330 -8.624 -4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 60 1.973 -8.099 -6.838 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.365 -9.037 -6.335 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.014 -9.218 -7.236 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -0.219 -10.930 -6.865 1.00 0.00 H new ATOM 840 N SER A 61 1.558 -5.360 -2.841 1.00 0.00 N ATOM 841 CA SER A 61 0.625 -4.823 -1.810 1.00 0.00 C ATOM 842 C SER A 61 0.536 -3.302 -1.946 1.00 0.00 C ATOM 843 O SER A 61 1.531 -2.608 -1.926 1.00 0.00 O ATOM 844 CB SER A 61 1.146 -5.180 -0.419 1.00 0.00 C ATOM 845 OG SER A 61 0.206 -4.750 0.557 1.00 0.00 O ATOM 0 H SER A 61 2.522 -5.034 -2.766 1.00 0.00 H new ATOM 0 HA SER A 61 -0.364 -5.259 -1.951 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.302 -6.256 -0.341 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.111 -4.704 -0.246 1.00 0.00 H new ATOM 0 HG SER A 61 0.535 -4.979 1.451 1.00 0.00 H new ATOM 851 N ALA A 62 -0.653 -2.778 -2.079 1.00 0.00 N ATOM 852 CA ALA A 62 -0.809 -1.301 -2.216 1.00 0.00 C ATOM 853 C ALA A 62 -0.098 -0.598 -1.061 1.00 0.00 C ATOM 854 O ALA A 62 0.601 0.375 -1.255 1.00 0.00 O ATOM 855 CB ALA A 62 -2.295 -0.937 -2.188 1.00 0.00 C ATOM 0 H ALA A 62 -1.523 -3.309 -2.099 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.371 -0.982 -3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.407 0.143 -2.288 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.807 -1.433 -3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.731 -1.261 -1.243 1.00 0.00 H new ATOM 861 N ASP A 63 -0.272 -1.073 0.140 1.00 0.00 N ATOM 862 CA ASP A 63 0.401 -0.417 1.295 1.00 0.00 C ATOM 863 C ASP A 63 1.815 -0.973 1.443 1.00 0.00 C ATOM 864 O ASP A 63 2.234 -1.838 0.699 1.00 0.00 O ATOM 865 CB ASP A 63 -0.389 -0.686 2.576 1.00 0.00 C ATOM 866 CG ASP A 63 -1.507 0.347 2.714 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.211 1.462 3.111 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.641 0.007 2.418 1.00 0.00 O ATOM 0 H ASP A 63 -0.848 -1.883 0.371 1.00 0.00 H new ATOM 0 HA ASP A 63 0.448 0.658 1.121 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.810 -1.691 2.552 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.273 -0.638 3.441 1.00 0.00 H new ATOM 873 N CYS A 64 2.553 -0.484 2.398 1.00 0.00 N ATOM 874 CA CYS A 64 3.942 -0.982 2.596 1.00 0.00 C ATOM 875 C CYS A 64 4.039 -1.699 3.934 1.00 0.00 C ATOM 876 O CYS A 64 3.534 -1.226 4.934 1.00 0.00 O ATOM 877 CB CYS A 64 4.916 0.199 2.559 1.00 0.00 C ATOM 878 SG CYS A 64 6.597 -0.391 2.875 1.00 0.00 S ATOM 0 H CYS A 64 2.254 0.240 3.051 1.00 0.00 H new ATOM 0 HA CYS A 64 4.199 -1.681 1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 64 4.869 0.692 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.633 0.940 3.307 1.00 0.00 H new ATOM 883 N PRO A 65 4.689 -2.833 3.909 1.00 0.00 N ATOM 884 CA PRO A 65 4.875 -3.654 5.108 1.00 0.00 C ATOM 885 C PRO A 65 5.922 -3.023 6.029 1.00 0.00 C ATOM 886 O PRO A 65 6.281 -1.873 5.874 1.00 0.00 O ATOM 887 CB PRO A 65 5.351 -4.994 4.545 1.00 0.00 C ATOM 888 CG PRO A 65 5.926 -4.716 3.144 1.00 0.00 C ATOM 889 CD PRO A 65 5.306 -3.395 2.683 1.00 0.00 C ATOM 0 HA PRO A 65 3.975 -3.754 5.714 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.109 -5.437 5.192 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.526 -5.704 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.013 -4.645 3.176 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.679 -5.523 2.455 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.060 -2.723 2.273 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.563 -3.555 1.901 1.00 0.00 H new ATOM 897 N ARG A 66 6.408 -3.757 6.991 1.00 0.00 N ATOM 898 CA ARG A 66 7.423 -3.178 7.918 1.00 0.00 C ATOM 899 C ARG A 66 8.640 -4.095 8.003 1.00 0.00 C ATOM 900 O ARG A 66 8.643 -5.201 7.500 1.00 0.00 O ATOM 901 CB ARG A 66 6.822 -3.020 9.317 1.00 0.00 C ATOM 902 CG ARG A 66 6.215 -4.348 9.774 1.00 0.00 C ATOM 903 CD ARG A 66 4.840 -4.095 10.395 1.00 0.00 C ATOM 904 NE ARG A 66 4.596 -5.085 11.481 1.00 0.00 N ATOM 905 CZ ARG A 66 4.623 -4.706 12.730 1.00 0.00 C ATOM 906 NH1 ARG A 66 5.350 -3.682 13.087 1.00 0.00 N ATOM 907 NH2 ARG A 66 3.920 -5.350 13.622 1.00 0.00 N ATOM 0 H ARG A 66 6.149 -4.726 7.176 1.00 0.00 H new ATOM 0 HA ARG A 66 7.726 -2.204 7.535 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.592 -2.701 10.019 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.057 -2.244 9.308 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.124 -5.028 8.927 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.871 -4.829 10.500 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.790 -3.082 10.794 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.065 -4.176 9.633 1.00 0.00 H new ATOM 0 HE ARG A 66 4.408 -6.060 11.249 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.897 -3.177 12.390 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.370 -3.387 14.063 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.350 -6.149 13.343 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.941 -5.055 14.598 1.00 0.00 H new