USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 Set 1.1: A 8 SER OG : rot -17:sc= 1.21 USER MOD Set 1.2: A 12 GLN : amide:sc= 1.71 K(o=2.9,f=-6.7!) USER MOD Single : A 1 ARG N :NH3+ 168:sc= 2.3 (180deg=2.05) USER MOD Single : A 3 THR OG1 : rot -67:sc= 0.803 USER MOD Single : A 6 LYS NZ :NH3+ -107:sc= 0.134 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.15 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00448) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 42:sc= 0.888 USER MOD Single : A 25 ASN : amide:sc= -0.266 K(o=-0.27,f=-2.5!) USER MOD Single : A 30 ASN : amide:sc=-0.00646 K(o=-0.0065,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.521 3.622 -1.063 1.00 0.00 N ATOM 2 CA ARG A 1 -7.933 3.453 -2.447 1.00 0.00 C ATOM 3 C ARG A 1 -6.838 2.738 -3.241 1.00 0.00 C ATOM 4 O ARG A 1 -5.657 2.857 -2.923 1.00 0.00 O ATOM 5 CB ARG A 1 -8.229 4.804 -3.101 1.00 0.00 C ATOM 6 CG ARG A 1 -9.735 5.072 -3.146 1.00 0.00 C ATOM 7 CD ARG A 1 -10.311 5.203 -1.734 1.00 0.00 C ATOM 8 NE ARG A 1 -9.635 6.305 -1.012 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.636 6.441 0.321 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.446 5.682 1.071 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.827 7.336 0.902 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.171 4.279 -0.585 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.542 2.701 -0.580 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.555 4.007 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.843 2.852 -2.453 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.731 5.598 -2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.823 4.820 -4.112 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.929 5.986 -3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.237 4.261 -3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -11.383 5.395 -1.786 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.180 4.267 -1.191 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.138 7.004 -1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.062 5.001 0.627 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.447 5.785 2.086 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.211 7.913 0.330 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.827 7.440 1.917 1.00 0.00 H new ATOM 27 N PRO A 2 -7.283 1.991 -4.289 1.00 0.00 N ATOM 28 CA PRO A 2 -6.434 0.985 -4.903 1.00 0.00 C ATOM 29 C PRO A 2 -5.360 1.634 -5.778 1.00 0.00 C ATOM 30 O PRO A 2 -5.527 2.761 -6.240 1.00 0.00 O ATOM 31 CB PRO A 2 -7.385 0.097 -5.691 1.00 0.00 C ATOM 32 CG PRO A 2 -8.661 0.905 -5.866 1.00 0.00 C ATOM 33 CD PRO A 2 -8.600 2.086 -4.911 1.00 0.00 C ATOM 0 HA PRO A 2 -5.877 0.400 -4.171 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.958 -0.172 -6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.582 -0.834 -5.159 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.755 1.251 -6.895 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.535 0.289 -5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.720 3.031 -5.441 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.394 2.035 -4.166 1.00 0.00 H new ATOM 41 N THR A 3 -4.280 0.893 -5.979 1.00 0.00 N ATOM 42 CA THR A 3 -3.231 1.330 -6.885 1.00 0.00 C ATOM 43 C THR A 3 -2.827 0.191 -7.823 1.00 0.00 C ATOM 44 O THR A 3 -3.542 -0.802 -7.942 1.00 0.00 O ATOM 45 CB THR A 3 -2.070 1.862 -6.041 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.491 0.693 -5.470 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.547 2.670 -4.832 1.00 0.00 C ATOM 0 H THR A 3 -4.109 -0.007 -5.530 1.00 0.00 H new ATOM 0 HA THR A 3 -3.578 2.135 -7.533 1.00 0.00 H new ATOM 0 HB THR A 3 -1.426 2.484 -6.662 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.120 0.294 -4.833 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.684 3.024 -4.268 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.133 3.524 -5.173 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.164 2.039 -4.193 1.00 0.00 H new ATOM 55 N ASP A 4 -1.682 0.374 -8.465 1.00 0.00 N ATOM 56 CA ASP A 4 -1.222 -0.580 -9.460 1.00 0.00 C ATOM 57 C ASP A 4 -0.101 -1.433 -8.861 1.00 0.00 C ATOM 58 O ASP A 4 0.377 -2.370 -9.498 1.00 0.00 O ATOM 59 CB ASP A 4 -0.666 0.135 -10.693 1.00 0.00 C ATOM 60 CG ASP A 4 0.593 0.969 -10.443 1.00 0.00 C ATOM 61 OD1 ASP A 4 1.636 0.756 -11.081 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.472 1.882 -9.541 1.00 0.00 O ATOM 0 H ASP A 4 -1.060 1.168 -8.315 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.071 -1.197 -9.754 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.445 -0.610 -11.458 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.441 0.786 -11.097 1.00 0.00 H new ATOM 68 N ILE A 5 0.285 -1.076 -7.646 1.00 0.00 N ATOM 69 CA ILE A 5 1.460 -1.668 -7.030 1.00 0.00 C ATOM 70 C ILE A 5 1.113 -3.068 -6.520 1.00 0.00 C ATOM 71 O ILE A 5 0.222 -3.225 -5.686 1.00 0.00 O ATOM 72 CB ILE A 5 2.024 -0.742 -5.950 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.427 0.609 -6.543 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.182 -1.410 -5.205 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.607 1.658 -5.443 1.00 0.00 C ATOM 0 H ILE A 5 -0.195 -0.384 -7.071 1.00 0.00 H new ATOM 0 HA ILE A 5 2.257 -1.784 -7.765 1.00 0.00 H new ATOM 0 HB ILE A 5 1.239 -0.551 -5.219 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.355 0.502 -7.104 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.665 0.943 -7.248 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.565 -0.731 -4.443 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.829 -2.326 -4.731 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.978 -1.650 -5.910 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.893 2.610 -5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.670 1.780 -4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.386 1.332 -4.754 1.00 0.00 H new ATOM 87 N LYS A 6 1.834 -4.050 -7.041 1.00 0.00 N ATOM 88 CA LYS A 6 1.578 -5.436 -6.688 1.00 0.00 C ATOM 89 C LYS A 6 2.164 -5.721 -5.304 1.00 0.00 C ATOM 90 O LYS A 6 3.190 -5.154 -4.931 1.00 0.00 O ATOM 91 CB LYS A 6 2.099 -6.371 -7.780 1.00 0.00 C ATOM 92 CG LYS A 6 1.261 -6.246 -9.055 1.00 0.00 C ATOM 93 CD LYS A 6 0.520 -7.551 -9.355 1.00 0.00 C ATOM 94 CE LYS A 6 -0.542 -7.835 -8.290 1.00 0.00 C ATOM 95 NZ LYS A 6 -1.449 -8.915 -8.739 1.00 0.00 N ATOM 0 H LYS A 6 2.596 -3.913 -7.705 1.00 0.00 H new ATOM 0 HA LYS A 6 0.506 -5.622 -6.626 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.140 -6.134 -8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.075 -7.401 -7.424 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.543 -5.433 -8.944 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.906 -5.989 -9.895 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.049 -7.489 -10.336 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.231 -8.376 -9.394 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.061 -8.121 -7.355 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.116 -6.930 -8.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.373 -8.510 -8.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.040 -9.389 -9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.573 -9.606 -7.972 1.00 0.00 H new ATOM 109 N CYS A 7 1.485 -6.599 -4.579 1.00 0.00 N ATOM 110 CA CYS A 7 1.947 -6.997 -3.260 1.00 0.00 C ATOM 111 C CYS A 7 1.357 -8.370 -2.938 1.00 0.00 C ATOM 112 O CYS A 7 0.356 -8.774 -3.528 1.00 0.00 O ATOM 113 CB CYS A 7 1.586 -5.957 -2.198 1.00 0.00 C ATOM 114 SG CYS A 7 -0.161 -5.410 -2.220 1.00 0.00 S ATOM 0 H CYS A 7 0.619 -7.046 -4.880 1.00 0.00 H new ATOM 0 HA CYS A 7 3.035 -7.061 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.810 -6.370 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.227 -5.085 -2.331 1.00 0.00 H new ATOM 119 N SER A 8 2.002 -9.052 -2.004 1.00 0.00 N ATOM 120 CA SER A 8 1.451 -10.280 -1.457 1.00 0.00 C ATOM 121 C SER A 8 0.830 -10.011 -0.085 1.00 0.00 C ATOM 122 O SER A 8 -0.046 -10.750 0.361 1.00 0.00 O ATOM 123 CB SER A 8 2.523 -11.367 -1.351 1.00 0.00 C ATOM 124 OG SER A 8 3.536 -11.026 -0.408 1.00 0.00 O ATOM 0 H SER A 8 2.902 -8.777 -1.611 1.00 0.00 H new ATOM 0 HA SER A 8 0.676 -10.637 -2.135 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.058 -12.308 -1.059 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.977 -11.526 -2.329 1.00 0.00 H new ATOM 0 HG SER A 8 3.494 -10.066 -0.215 1.00 0.00 H new ATOM 130 N GLU A 9 1.309 -8.949 0.547 1.00 0.00 N ATOM 131 CA GLU A 9 1.066 -8.751 1.966 1.00 0.00 C ATOM 132 C GLU A 9 1.043 -7.257 2.296 1.00 0.00 C ATOM 133 O GLU A 9 1.564 -6.442 1.537 1.00 0.00 O ATOM 134 CB GLU A 9 2.111 -9.483 2.809 1.00 0.00 C ATOM 135 CG GLU A 9 1.480 -10.645 3.579 1.00 0.00 C ATOM 136 CD GLU A 9 0.839 -10.156 4.879 1.00 0.00 C ATOM 137 OE1 GLU A 9 1.222 -10.611 5.968 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.088 -9.272 4.732 1.00 0.00 O ATOM 0 H GLU A 9 1.864 -8.217 0.103 1.00 0.00 H new ATOM 0 HA GLU A 9 0.091 -9.173 2.210 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.905 -9.859 2.164 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.572 -8.786 3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.727 -11.131 2.958 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.240 -11.393 3.803 1.00 0.00 H new ATOM 146 N SER A 10 0.434 -6.943 3.431 1.00 0.00 N ATOM 147 CA SER A 10 0.031 -5.576 3.711 1.00 0.00 C ATOM 148 C SER A 10 1.237 -4.761 4.182 1.00 0.00 C ATOM 149 O SER A 10 1.326 -3.565 3.909 1.00 0.00 O ATOM 150 CB SER A 10 -1.080 -5.533 4.761 1.00 0.00 C ATOM 151 OG SER A 10 -2.300 -6.083 4.270 1.00 0.00 O ATOM 0 H SER A 10 0.210 -7.613 4.167 1.00 0.00 H new ATOM 0 HA SER A 10 -0.358 -5.140 2.791 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.764 -6.085 5.646 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.246 -4.501 5.071 1.00 0.00 H new ATOM 0 HG SER A 10 -2.984 -6.039 4.970 1.00 0.00 H new ATOM 157 N TYR A 11 2.135 -5.441 4.879 1.00 0.00 N ATOM 158 CA TYR A 11 3.290 -4.778 5.461 1.00 0.00 C ATOM 159 C TYR A 11 4.302 -4.393 4.381 1.00 0.00 C ATOM 160 O TYR A 11 5.254 -3.661 4.651 1.00 0.00 O ATOM 161 CB TYR A 11 3.930 -5.799 6.404 1.00 0.00 C ATOM 162 CG TYR A 11 4.699 -6.911 5.689 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.979 -6.680 5.230 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.111 -8.145 5.502 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.703 -7.726 4.555 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.835 -9.192 4.828 1.00 0.00 C ATOM 167 CZ TYR A 11 6.095 -8.931 4.388 1.00 0.00 C ATOM 168 OH TYR A 11 6.778 -9.920 3.752 1.00 0.00 O ATOM 0 H TYR A 11 2.086 -6.445 5.054 1.00 0.00 H new ATOM 0 HA TYR A 11 2.991 -3.864 5.975 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.609 -5.278 7.079 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.150 -6.248 7.019 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.439 -5.714 5.377 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.109 -8.326 5.861 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.705 -7.557 4.190 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.387 -10.163 4.675 1.00 0.00 H new ATOM 0 HH TYR A 11 6.221 -10.725 3.706 1.00 0.00 H new ATOM 178 N GLN A 12 4.063 -4.902 3.182 1.00 0.00 N ATOM 179 CA GLN A 12 4.823 -4.471 2.021 1.00 0.00 C ATOM 180 C GLN A 12 4.370 -3.078 1.579 1.00 0.00 C ATOM 181 O GLN A 12 5.182 -2.275 1.118 1.00 0.00 O ATOM 182 CB GLN A 12 4.695 -5.478 0.877 1.00 0.00 C ATOM 183 CG GLN A 12 5.197 -6.859 1.303 1.00 0.00 C ATOM 184 CD GLN A 12 5.172 -7.838 0.127 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.166 -8.456 -0.178 1.00 0.00 O ATOM 186 NE2 GLN A 12 6.333 -7.944 -0.512 1.00 0.00 N ATOM 0 H GLN A 12 3.354 -5.609 2.989 1.00 0.00 H new ATOM 0 HA GLN A 12 5.876 -4.419 2.298 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.653 -5.547 0.563 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.265 -5.130 0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.212 -6.777 1.691 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.576 -7.242 2.113 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.137 -7.397 -0.204 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.420 -8.573 -1.311 1.00 0.00 H new ATOM 195 N CYS A 13 3.078 -2.832 1.734 1.00 0.00 N ATOM 196 CA CYS A 13 2.461 -1.663 1.133 1.00 0.00 C ATOM 197 C CYS A 13 2.646 -0.479 2.084 1.00 0.00 C ATOM 198 O CYS A 13 2.914 0.638 1.646 1.00 0.00 O ATOM 199 CB CYS A 13 0.986 -1.907 0.805 1.00 0.00 C ATOM 200 SG CYS A 13 0.678 -3.268 -0.378 1.00 0.00 S ATOM 0 H CYS A 13 2.441 -3.423 2.268 1.00 0.00 H new ATOM 0 HA CYS A 13 2.945 -1.442 0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.453 -2.122 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.562 -0.989 0.399 1.00 0.00 H new ATOM 205 N PHE A 14 2.494 -0.765 3.369 1.00 0.00 N ATOM 206 CA PHE A 14 2.241 0.282 4.344 1.00 0.00 C ATOM 207 C PHE A 14 3.359 1.326 4.330 1.00 0.00 C ATOM 208 O PHE A 14 3.092 2.528 4.353 1.00 0.00 O ATOM 209 CB PHE A 14 2.202 -0.387 5.720 1.00 0.00 C ATOM 210 CG PHE A 14 2.901 0.414 6.821 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.478 1.671 7.120 1.00 0.00 C ATOM 212 CD2 PHE A 14 3.945 -0.133 7.501 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.127 2.413 8.142 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.593 0.610 8.523 1.00 0.00 C ATOM 215 CZ PHE A 14 4.171 1.867 8.821 1.00 0.00 C ATOM 0 H PHE A 14 2.541 -1.707 3.757 1.00 0.00 H new ATOM 0 HA PHE A 14 1.304 0.788 4.111 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.162 -0.547 6.006 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.668 -1.370 5.648 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.649 2.105 6.581 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.281 -1.132 7.264 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.791 3.411 8.380 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.421 0.176 9.064 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.665 2.432 9.597 1.00 0.00 H new ATOM 225 N PRO A 15 4.620 0.819 4.290 1.00 0.00 N ATOM 226 CA PRO A 15 5.779 1.695 4.263 1.00 0.00 C ATOM 227 C PRO A 15 5.954 2.328 2.881 1.00 0.00 C ATOM 228 O PRO A 15 6.453 3.446 2.766 1.00 0.00 O ATOM 229 CB PRO A 15 6.949 0.811 4.663 1.00 0.00 C ATOM 230 CG PRO A 15 6.483 -0.620 4.450 1.00 0.00 C ATOM 231 CD PRO A 15 4.975 -0.597 4.271 1.00 0.00 C ATOM 0 HA PRO A 15 5.684 2.540 4.945 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.828 1.029 4.057 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.228 0.980 5.703 1.00 0.00 H new ATOM 0 HG2 PRO A 15 6.965 -1.052 3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.757 -1.242 5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.681 -1.066 3.332 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.473 -1.142 5.071 1.00 0.00 H new ATOM 239 N VAL A 16 5.533 1.586 1.867 1.00 0.00 N ATOM 240 CA VAL A 16 5.686 2.040 0.495 1.00 0.00 C ATOM 241 C VAL A 16 4.766 3.239 0.253 1.00 0.00 C ATOM 242 O VAL A 16 5.128 4.167 -0.468 1.00 0.00 O ATOM 243 CB VAL A 16 5.423 0.881 -0.470 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.335 1.247 -1.482 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.711 0.456 -1.179 1.00 0.00 C ATOM 0 H VAL A 16 5.087 0.674 1.968 1.00 0.00 H new ATOM 0 HA VAL A 16 6.708 2.373 0.314 1.00 0.00 H new ATOM 0 HB VAL A 16 5.066 0.032 0.114 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.167 0.407 -2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.410 1.479 -0.954 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.652 2.116 -2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.497 -0.369 -1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.110 1.298 -1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.445 0.135 -0.439 1.00 0.00 H new ATOM 255 N CYS A 17 3.595 3.180 0.870 1.00 0.00 N ATOM 256 CA CYS A 17 2.597 4.218 0.681 1.00 0.00 C ATOM 257 C CYS A 17 3.036 5.456 1.466 1.00 0.00 C ATOM 258 O CYS A 17 2.921 6.579 0.976 1.00 0.00 O ATOM 259 CB CYS A 17 1.202 3.745 1.095 1.00 0.00 C ATOM 260 SG CYS A 17 0.500 2.418 0.048 1.00 0.00 S ATOM 0 H CYS A 17 3.315 2.429 1.501 1.00 0.00 H new ATOM 0 HA CYS A 17 2.525 4.467 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.244 3.392 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.524 4.599 1.078 1.00 0.00 H new ATOM 265 N LYS A 18 3.529 5.209 2.670 1.00 0.00 N ATOM 266 CA LYS A 18 3.905 6.294 3.562 1.00 0.00 C ATOM 267 C LYS A 18 5.156 6.986 3.017 1.00 0.00 C ATOM 268 O LYS A 18 5.356 8.179 3.237 1.00 0.00 O ATOM 269 CB LYS A 18 4.062 5.780 4.994 1.00 0.00 C ATOM 270 CG LYS A 18 4.103 6.940 5.991 1.00 0.00 C ATOM 271 CD LYS A 18 4.017 6.429 7.431 1.00 0.00 C ATOM 272 CE LYS A 18 3.879 7.589 8.418 1.00 0.00 C ATOM 273 NZ LYS A 18 2.485 8.091 8.435 1.00 0.00 N ATOM 0 H LYS A 18 3.677 4.274 3.050 1.00 0.00 H new ATOM 0 HA LYS A 18 3.116 7.045 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.234 5.115 5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.977 5.193 5.075 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.024 7.507 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.277 7.623 5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.164 5.758 7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.909 5.849 7.669 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.166 7.261 9.417 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.559 8.394 8.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.396 8.844 9.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.241 8.470 7.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.838 7.312 8.673 1.00 0.00 H new ATOM 287 N SER A 19 5.966 6.207 2.314 1.00 0.00 N ATOM 288 CA SER A 19 7.161 6.744 1.685 1.00 0.00 C ATOM 289 C SER A 19 6.783 7.524 0.425 1.00 0.00 C ATOM 290 O SER A 19 7.186 8.674 0.258 1.00 0.00 O ATOM 291 CB SER A 19 8.151 5.629 1.342 1.00 0.00 C ATOM 292 OG SER A 19 9.310 6.128 0.682 1.00 0.00 O ATOM 0 H SER A 19 5.818 5.209 2.166 1.00 0.00 H new ATOM 0 HA SER A 19 7.646 7.419 2.391 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.448 5.114 2.256 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.661 4.892 0.706 1.00 0.00 H new ATOM 0 HG SER A 19 9.917 5.386 0.482 1.00 0.00 H new ATOM 298 N ARG A 20 6.012 6.867 -0.431 1.00 0.00 N ATOM 299 CA ARG A 20 5.777 7.379 -1.770 1.00 0.00 C ATOM 300 C ARG A 20 4.746 8.508 -1.735 1.00 0.00 C ATOM 301 O ARG A 20 5.044 9.638 -2.117 1.00 0.00 O ATOM 302 CB ARG A 20 5.279 6.272 -2.702 1.00 0.00 C ATOM 303 CG ARG A 20 5.037 6.810 -4.114 1.00 0.00 C ATOM 304 CD ARG A 20 6.342 7.300 -4.744 1.00 0.00 C ATOM 305 NE ARG A 20 6.478 8.762 -4.558 1.00 0.00 N ATOM 306 CZ ARG A 20 5.735 9.673 -5.202 1.00 0.00 C ATOM 307 NH1 ARG A 20 4.847 9.282 -6.125 1.00 0.00 N ATOM 308 NH2 ARG A 20 5.880 10.976 -4.921 1.00 0.00 N ATOM 0 H ARG A 20 5.543 5.986 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 20 6.725 7.761 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.011 5.465 -2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.356 5.848 -2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.600 6.028 -4.735 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.317 7.628 -4.077 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.190 6.787 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.356 7.058 -5.807 1.00 0.00 H new ATOM 0 HE ARG A 20 7.181 9.097 -3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.736 8.291 -6.338 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.282 9.975 -6.615 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.556 11.274 -4.217 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.315 11.669 -5.411 1.00 0.00 H new ATOM 322 N PHE A 21 3.554 8.163 -1.270 1.00 0.00 N ATOM 323 CA PHE A 21 2.414 9.056 -1.398 1.00 0.00 C ATOM 324 C PHE A 21 2.239 9.907 -0.139 1.00 0.00 C ATOM 325 O PHE A 21 1.672 10.996 -0.196 1.00 0.00 O ATOM 326 CB PHE A 21 1.176 8.176 -1.580 1.00 0.00 C ATOM 327 CG PHE A 21 1.248 7.241 -2.789 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.474 7.750 -4.031 1.00 0.00 C ATOM 329 CD2 PHE A 21 1.088 5.901 -2.624 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.542 6.883 -5.153 1.00 0.00 C ATOM 331 CE2 PHE A 21 1.157 5.033 -3.746 1.00 0.00 C ATOM 332 CZ PHE A 21 1.381 5.542 -4.987 1.00 0.00 C ATOM 0 H PHE A 21 3.353 7.278 -0.804 1.00 0.00 H new ATOM 0 HA PHE A 21 2.563 9.730 -2.241 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.032 7.578 -0.680 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.300 8.816 -1.681 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.602 8.814 -4.163 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.908 5.496 -1.639 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.721 7.288 -6.138 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.032 3.969 -3.614 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.431 4.882 -5.841 1.00 0.00 H new ATOM 342 N GLY A 22 2.737 9.376 0.969 1.00 0.00 N ATOM 343 CA GLY A 22 2.674 10.089 2.234 1.00 0.00 C ATOM 344 C GLY A 22 1.324 9.873 2.919 1.00 0.00 C ATOM 345 O GLY A 22 0.888 10.701 3.716 1.00 0.00 O ATOM 0 H GLY A 22 3.185 8.461 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.476 9.748 2.888 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.833 11.154 2.064 1.00 0.00 H new ATOM 349 N LYS A 23 0.699 8.753 2.582 1.00 0.00 N ATOM 350 CA LYS A 23 -0.562 8.385 3.203 1.00 0.00 C ATOM 351 C LYS A 23 -0.286 7.686 4.536 1.00 0.00 C ATOM 352 O LYS A 23 0.841 7.271 4.801 1.00 0.00 O ATOM 353 CB LYS A 23 -1.413 7.556 2.239 1.00 0.00 C ATOM 354 CG LYS A 23 -1.824 8.383 1.020 1.00 0.00 C ATOM 355 CD LYS A 23 -3.086 7.812 0.369 1.00 0.00 C ATOM 356 CE LYS A 23 -3.342 8.460 -0.992 1.00 0.00 C ATOM 357 NZ LYS A 23 -2.632 7.723 -2.060 1.00 0.00 N ATOM 0 H LYS A 23 1.043 8.090 1.888 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.150 9.276 3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.852 6.679 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.303 7.193 2.754 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.001 9.416 1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.011 8.397 0.294 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.981 6.734 0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.943 7.978 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.412 8.472 -1.200 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.009 9.498 -0.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.817 8.177 -2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.610 7.734 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.969 6.740 -2.086 1.00 0.00 H new ATOM 371 N THR A 24 -1.334 7.578 5.339 1.00 0.00 N ATOM 372 CA THR A 24 -1.174 7.185 6.729 1.00 0.00 C ATOM 373 C THR A 24 -0.879 5.687 6.829 1.00 0.00 C ATOM 374 O THR A 24 -0.122 5.257 7.698 1.00 0.00 O ATOM 375 CB THR A 24 -2.433 7.609 7.488 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.489 7.400 6.553 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.473 9.113 7.764 1.00 0.00 C ATOM 0 H THR A 24 -2.297 7.756 5.054 1.00 0.00 H new ATOM 0 HA THR A 24 -0.319 7.684 7.185 1.00 0.00 H new ATOM 0 HB THR A 24 -2.487 7.066 8.431 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.348 6.551 6.085 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.387 9.360 8.305 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.609 9.396 8.365 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.452 9.657 6.820 1.00 0.00 H new ATOM 385 N ASN A 25 -1.491 4.934 5.928 1.00 0.00 N ATOM 386 CA ASN A 25 -1.363 3.487 5.949 1.00 0.00 C ATOM 387 C ASN A 25 -1.731 2.926 4.574 1.00 0.00 C ATOM 388 O ASN A 25 -2.313 3.628 3.749 1.00 0.00 O ATOM 389 CB ASN A 25 -2.306 2.866 6.981 1.00 0.00 C ATOM 390 CG ASN A 25 -1.868 1.444 7.338 1.00 0.00 C ATOM 391 OD1 ASN A 25 -2.406 0.461 6.857 1.00 0.00 O ATOM 392 ND2 ASN A 25 -0.863 1.389 8.208 1.00 0.00 N ATOM 0 H ASN A 25 -2.078 5.299 5.178 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.333 3.244 6.209 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.323 3.482 7.880 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.322 2.849 6.587 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.499 0.485 8.510 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.457 2.250 8.573 1.00 0.00 H new ATOM 399 N GLY A 26 -1.376 1.667 4.370 1.00 0.00 N ATOM 400 CA GLY A 26 -1.710 0.986 3.130 1.00 0.00 C ATOM 401 C GLY A 26 -1.683 -0.532 3.314 1.00 0.00 C ATOM 402 O GLY A 26 -0.850 -1.058 4.050 1.00 0.00 O ATOM 0 H GLY A 26 -0.860 1.100 5.042 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.699 1.298 2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.004 1.274 2.351 1.00 0.00 H new ATOM 406 N ARG A 27 -2.605 -1.195 2.632 1.00 0.00 N ATOM 407 CA ARG A 27 -2.826 -2.614 2.854 1.00 0.00 C ATOM 408 C ARG A 27 -3.172 -3.311 1.537 1.00 0.00 C ATOM 409 O ARG A 27 -3.653 -2.674 0.601 1.00 0.00 O ATOM 410 CB ARG A 27 -3.959 -2.843 3.857 1.00 0.00 C ATOM 411 CG ARG A 27 -3.667 -2.140 5.184 1.00 0.00 C ATOM 412 CD ARG A 27 -4.731 -2.479 6.230 1.00 0.00 C ATOM 413 NE ARG A 27 -4.512 -1.677 7.454 1.00 0.00 N ATOM 414 CZ ARG A 27 -5.288 -1.742 8.545 1.00 0.00 C ATOM 415 NH1 ARG A 27 -6.328 -2.586 8.577 1.00 0.00 N ATOM 416 NH2 ARG A 27 -5.025 -0.964 9.602 1.00 0.00 N ATOM 0 H ARG A 27 -3.208 -0.775 1.925 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.905 -3.034 3.259 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.896 -2.471 3.443 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.087 -3.912 4.028 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.685 -2.439 5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.635 -1.062 5.029 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.724 -2.280 5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.691 -3.542 6.470 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.720 -1.034 7.468 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.529 -3.179 7.771 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.919 -2.636 9.407 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.234 -0.321 9.578 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.616 -1.014 10.432 1.00 0.00 H new ATOM 430 N CYS A 28 -2.912 -4.609 1.506 1.00 0.00 N ATOM 431 CA CYS A 28 -2.906 -5.342 0.251 1.00 0.00 C ATOM 432 C CYS A 28 -4.314 -5.888 0.007 1.00 0.00 C ATOM 433 O CYS A 28 -4.734 -6.845 0.656 1.00 0.00 O ATOM 434 CB CYS A 28 -1.854 -6.453 0.250 1.00 0.00 C ATOM 435 SG CYS A 28 -1.324 -7.008 -1.411 1.00 0.00 S ATOM 0 H CYS A 28 -2.704 -5.173 2.330 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.632 -4.672 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.978 -6.105 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.251 -7.310 0.794 1.00 0.00 H new ATOM 440 N VAL A 29 -5.004 -5.257 -0.932 1.00 0.00 N ATOM 441 CA VAL A 29 -6.341 -5.691 -1.297 1.00 0.00 C ATOM 442 C VAL A 29 -6.285 -6.429 -2.636 1.00 0.00 C ATOM 443 O VAL A 29 -6.002 -5.827 -3.671 1.00 0.00 O ATOM 444 CB VAL A 29 -7.294 -4.494 -1.314 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.692 -4.912 -1.776 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.348 -3.818 0.058 1.00 0.00 C ATOM 0 H VAL A 29 -4.662 -4.448 -1.451 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.731 -6.389 -0.556 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.909 -3.768 -2.030 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.349 -4.043 -1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.634 -5.326 -2.783 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.090 -5.665 -1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.032 -2.970 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.698 -4.533 0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.352 -3.468 0.331 1.00 0.00 H new ATOM 456 N ASN A 30 -6.561 -7.724 -2.574 1.00 0.00 N ATOM 457 CA ASN A 30 -6.693 -8.520 -3.782 1.00 0.00 C ATOM 458 C ASN A 30 -5.396 -8.435 -4.588 1.00 0.00 C ATOM 459 O ASN A 30 -5.423 -8.445 -5.817 1.00 0.00 O ATOM 460 CB ASN A 30 -7.832 -7.999 -4.662 1.00 0.00 C ATOM 461 CG ASN A 30 -9.142 -7.919 -3.874 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.308 -8.532 -2.832 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.057 -7.129 -4.427 1.00 0.00 N ATOM 0 H ASN A 30 -6.697 -8.241 -1.706 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.905 -9.548 -3.488 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.575 -7.013 -5.049 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.961 -8.655 -5.523 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.964 -7.007 -3.977 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.852 -6.645 -5.301 1.00 0.00 H new ATOM 470 N GLY A 31 -4.290 -8.354 -3.863 1.00 0.00 N ATOM 471 CA GLY A 31 -2.981 -8.512 -4.473 1.00 0.00 C ATOM 472 C GLY A 31 -2.399 -7.158 -4.882 1.00 0.00 C ATOM 473 O GLY A 31 -1.271 -7.084 -5.366 1.00 0.00 O ATOM 0 H GLY A 31 -4.274 -8.181 -2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.307 -9.005 -3.773 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.059 -9.157 -5.348 1.00 0.00 H new ATOM 477 N PHE A 32 -3.195 -6.120 -4.672 1.00 0.00 N ATOM 478 CA PHE A 32 -2.778 -4.774 -5.027 1.00 0.00 C ATOM 479 C PHE A 32 -2.860 -3.838 -3.818 1.00 0.00 C ATOM 480 O PHE A 32 -3.756 -3.971 -2.985 1.00 0.00 O ATOM 481 CB PHE A 32 -3.741 -4.277 -6.107 1.00 0.00 C ATOM 482 CG PHE A 32 -3.467 -4.852 -7.497 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.526 -4.280 -8.296 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.163 -5.935 -7.935 1.00 0.00 C ATOM 485 CE1 PHE A 32 -2.271 -4.814 -9.587 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.907 -6.469 -9.226 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.968 -5.897 -10.024 1.00 0.00 C ATOM 0 H PHE A 32 -4.126 -6.184 -4.261 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.745 -4.785 -5.376 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.760 -4.530 -5.815 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.684 -3.190 -6.157 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.973 -3.420 -7.948 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.910 -6.389 -7.301 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.524 -4.360 -10.221 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.459 -7.330 -9.573 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.775 -6.303 -11.006 1.00 0.00 H new ATOM 497 N CYS A 33 -1.913 -2.914 -3.760 1.00 0.00 N ATOM 498 CA CYS A 33 -1.799 -2.030 -2.613 1.00 0.00 C ATOM 499 C CYS A 33 -2.980 -1.058 -2.636 1.00 0.00 C ATOM 500 O CYS A 33 -3.379 -0.584 -3.699 1.00 0.00 O ATOM 501 CB CYS A 33 -0.457 -1.295 -2.595 1.00 0.00 C ATOM 502 SG CYS A 33 1.002 -2.369 -2.332 1.00 0.00 S ATOM 0 H CYS A 33 -1.217 -2.758 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.830 -2.617 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.336 -0.766 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.482 -0.541 -1.808 1.00 0.00 H new ATOM 507 N ASP A 34 -3.508 -0.791 -1.450 1.00 0.00 N ATOM 508 CA ASP A 34 -4.612 0.145 -1.318 1.00 0.00 C ATOM 509 C ASP A 34 -4.296 1.145 -0.203 1.00 0.00 C ATOM 510 O ASP A 34 -4.281 0.786 0.972 1.00 0.00 O ATOM 511 CB ASP A 34 -5.907 -0.580 -0.947 1.00 0.00 C ATOM 512 CG ASP A 34 -7.172 0.277 -1.022 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.983 0.139 -1.950 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.312 1.128 -0.062 1.00 0.00 O ATOM 0 H ASP A 34 -3.192 -1.206 -0.573 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.742 0.650 -2.275 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.028 -1.438 -1.608 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.810 -0.970 0.066 1.00 0.00 H new ATOM 520 N CYS A 35 -4.049 2.381 -0.613 1.00 0.00 N ATOM 521 CA CYS A 35 -3.399 3.343 0.259 1.00 0.00 C ATOM 522 C CYS A 35 -4.446 4.362 0.717 1.00 0.00 C ATOM 523 O CYS A 35 -5.260 4.820 -0.083 1.00 0.00 O ATOM 524 CB CYS A 35 -2.210 4.018 -0.428 1.00 0.00 C ATOM 525 SG CYS A 35 -0.945 2.865 -1.079 1.00 0.00 S ATOM 0 H CYS A 35 -4.288 2.738 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.989 2.829 1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.582 4.629 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.734 4.695 0.282 1.00 0.00 H new ATOM 530 N PHE A 36 -4.389 4.685 2.000 1.00 0.00 N ATOM 531 CA PHE A 36 -5.355 5.599 2.585 1.00 0.00 C ATOM 532 C PHE A 36 -4.785 6.272 3.835 1.00 0.00 C ATOM 533 O PHE A 36 -3.861 5.752 4.458 1.00 0.00 O ATOM 534 CB PHE A 36 -6.577 4.768 2.980 1.00 0.00 C ATOM 535 CG PHE A 36 -6.261 3.610 3.929 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.887 2.402 3.427 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.355 3.788 5.274 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.595 1.328 4.308 1.00 0.00 C ATOM 539 CE2 PHE A 36 -6.062 2.713 6.154 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.688 1.506 5.654 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.346 7.389 4.157 1.00 0.00 O ATOM 0 H PHE A 36 -3.689 4.330 2.651 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.609 6.380 1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.311 5.421 3.452 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.039 4.369 2.077 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.812 2.260 2.359 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.652 4.747 5.673 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.299 0.369 3.910 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.136 2.855 7.222 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.465 0.689 6.324 1.00 0.00 H new TER 551 PHE A 36