USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 3 LYS NZ :NH3+ 152:sc= -0.0159 (180deg=-0.617) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.113 X(o=-0.13,f=-0.1) USER MOD Single : A 1 SER N :NH3+ -127:sc= 0.04 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 12 GLN : amide:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.454 K(o=-0.45,f=-2.3!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= -0.0542 (180deg=-0.371) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.185 X(o=-0.18,f=-0.009) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc=-0.00754 K(o=-0.0075,f=-4!) USER MOD Single : A 40 GLN : amide:sc=-0.00363 K(o=-0.0036,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.324 -7.939 -0.860 1.00 0.00 N ATOM 2 CA SER A 1 6.689 -6.626 -0.823 1.00 0.00 C ATOM 3 C SER A 1 7.676 -5.534 -1.226 1.00 0.00 C ATOM 4 O SER A 1 8.889 -5.742 -1.209 1.00 0.00 O ATOM 5 CB SER A 1 6.139 -6.341 0.576 1.00 0.00 C ATOM 6 OG SER A 1 5.005 -5.495 0.515 1.00 0.00 O ATOM 0 H1 SER A 1 6.755 -8.584 -1.445 1.00 0.00 H new ATOM 0 H2 SER A 1 8.277 -7.852 -1.267 1.00 0.00 H new ATOM 0 H3 SER A 1 7.393 -8.318 0.106 1.00 0.00 H new ATOM 0 HA SER A 1 5.865 -6.628 -1.536 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.871 -7.279 1.063 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.912 -5.874 1.186 1.00 0.00 H new ATOM 0 HG SER A 1 4.671 -5.329 1.421 1.00 0.00 H new ATOM 12 N GLU A 2 7.145 -4.370 -1.588 1.00 0.00 N ATOM 13 CA GLU A 2 7.979 -3.245 -1.995 1.00 0.00 C ATOM 14 C GLU A 2 7.258 -1.921 -1.761 1.00 0.00 C ATOM 15 O GLU A 2 6.038 -1.885 -1.597 1.00 0.00 O ATOM 16 CB GLU A 2 8.364 -3.375 -3.470 1.00 0.00 C ATOM 17 CG GLU A 2 7.373 -4.185 -4.289 1.00 0.00 C ATOM 18 CD GLU A 2 7.399 -3.823 -5.761 1.00 0.00 C ATOM 19 OE1 GLU A 2 8.202 -4.423 -6.506 1.00 0.00 O ATOM 20 OE2 GLU A 2 6.615 -2.940 -6.168 1.00 0.00 O ATOM 0 H GLU A 2 6.143 -4.182 -1.608 1.00 0.00 H new ATOM 0 HA GLU A 2 8.884 -3.258 -1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.452 -2.379 -3.903 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.347 -3.841 -3.540 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.595 -5.246 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 2 6.368 -4.026 -3.897 1.00 0.00 H new ATOM 27 N LYS A 3 8.021 -0.833 -1.747 1.00 0.00 N ATOM 28 CA LYS A 3 7.457 0.495 -1.534 1.00 0.00 C ATOM 29 C LYS A 3 8.349 1.569 -2.147 1.00 0.00 C ATOM 30 O LYS A 3 9.059 2.293 -1.450 1.00 0.00 O ATOM 31 CB LYS A 3 7.276 0.761 -0.038 1.00 0.00 C ATOM 32 CG LYS A 3 5.916 0.343 0.494 1.00 0.00 C ATOM 33 CD LYS A 3 5.505 1.181 1.693 1.00 0.00 C ATOM 34 CE LYS A 3 6.163 0.684 2.972 1.00 0.00 C ATOM 35 NZ LYS A 3 7.543 1.218 3.129 1.00 0.00 N ATOM 0 H LYS A 3 9.032 -0.845 -1.881 1.00 0.00 H new ATOM 0 HA LYS A 3 6.484 0.532 -2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.052 0.229 0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.421 1.824 0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.170 0.443 -0.294 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.942 -0.709 0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.779 2.222 1.522 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.421 1.151 1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.559 0.980 3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.194 -0.406 2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.779 1.277 4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.217 0.585 2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.599 2.166 2.704 1.00 0.00 H new ATOM 49 N PRO A 4 8.313 1.678 -3.484 1.00 0.00 N ATOM 50 CA PRO A 4 9.111 2.662 -4.220 1.00 0.00 C ATOM 51 C PRO A 4 8.625 4.089 -3.993 1.00 0.00 C ATOM 52 O PRO A 4 9.277 5.049 -4.403 1.00 0.00 O ATOM 53 CB PRO A 4 8.913 2.256 -5.683 1.00 0.00 C ATOM 54 CG PRO A 4 7.604 1.546 -5.706 1.00 0.00 C ATOM 55 CD PRO A 4 7.489 0.848 -4.379 1.00 0.00 C ATOM 0 HA PRO A 4 10.153 2.663 -3.901 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.902 3.128 -6.338 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.720 1.609 -6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.782 2.247 -5.851 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.562 0.831 -6.528 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.454 0.797 -4.040 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.858 -0.176 -4.430 1.00 0.00 H new ATOM 63 N GLN A 5 7.476 4.221 -3.338 1.00 0.00 N ATOM 64 CA GLN A 5 6.904 5.532 -3.055 1.00 0.00 C ATOM 65 C GLN A 5 7.691 6.244 -1.959 1.00 0.00 C ATOM 66 O GLN A 5 7.466 7.423 -1.688 1.00 0.00 O ATOM 67 CB GLN A 5 5.439 5.394 -2.640 1.00 0.00 C ATOM 68 CG GLN A 5 4.591 4.632 -3.645 1.00 0.00 C ATOM 69 CD GLN A 5 3.165 4.430 -3.171 1.00 0.00 C ATOM 70 OE1 GLN A 5 2.731 5.039 -2.193 1.00 0.00 O ATOM 71 NE2 GLN A 5 2.426 3.571 -3.865 1.00 0.00 N ATOM 0 H GLN A 5 6.923 3.436 -2.993 1.00 0.00 H new ATOM 0 HA GLN A 5 6.961 6.130 -3.965 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.389 4.887 -1.677 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.015 6.388 -2.499 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.582 5.173 -4.591 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.047 3.661 -3.837 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.826 3.088 -4.669 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.459 3.395 -3.593 1.00 0.00 H new ATOM 80 N GLN A 6 8.612 5.519 -1.332 1.00 0.00 N ATOM 81 CA GLN A 6 9.430 6.082 -0.265 1.00 0.00 C ATOM 82 C GLN A 6 10.150 7.341 -0.736 1.00 0.00 C ATOM 83 O GLN A 6 10.398 8.255 0.049 1.00 0.00 O ATOM 84 CB GLN A 6 10.448 5.050 0.224 1.00 0.00 C ATOM 85 CG GLN A 6 9.866 4.031 1.190 1.00 0.00 C ATOM 86 CD GLN A 6 9.550 4.628 2.548 1.00 0.00 C ATOM 87 OE1 GLN A 6 8.415 4.557 3.021 1.00 0.00 O ATOM 88 NE2 GLN A 6 10.554 5.222 3.182 1.00 0.00 N ATOM 0 H GLN A 6 8.810 4.541 -1.545 1.00 0.00 H new ATOM 0 HA GLN A 6 8.771 6.351 0.560 1.00 0.00 H new ATOM 0 HB2 GLN A 6 10.864 4.526 -0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.274 5.569 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.957 3.609 0.762 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.571 3.209 1.314 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.479 5.258 2.753 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.401 5.643 4.098 1.00 0.00 H new ATOM 97 N GLU A 7 10.483 7.379 -2.023 1.00 0.00 N ATOM 98 CA GLU A 7 11.175 8.527 -2.598 1.00 0.00 C ATOM 99 C GLU A 7 10.220 9.704 -2.777 1.00 0.00 C ATOM 100 O GLU A 7 10.606 10.862 -2.613 1.00 0.00 O ATOM 101 CB GLU A 7 11.798 8.153 -3.944 1.00 0.00 C ATOM 102 CG GLU A 7 13.290 7.875 -3.867 1.00 0.00 C ATOM 103 CD GLU A 7 14.101 9.120 -3.564 1.00 0.00 C ATOM 104 OE1 GLU A 7 14.403 9.875 -4.512 1.00 0.00 O ATOM 105 OE2 GLU A 7 14.432 9.339 -2.381 1.00 0.00 O ATOM 0 H GLU A 7 10.285 6.629 -2.686 1.00 0.00 H new ATOM 0 HA GLU A 7 11.966 8.824 -1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.292 7.271 -4.336 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.624 8.962 -4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.477 7.128 -3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.626 7.449 -4.812 1.00 0.00 H new ATOM 112 N LEU A 8 8.972 9.399 -3.115 1.00 0.00 N ATOM 113 CA LEU A 8 7.960 10.431 -3.316 1.00 0.00 C ATOM 114 C LEU A 8 7.803 11.290 -2.065 1.00 0.00 C ATOM 115 O LEU A 8 7.810 12.518 -2.140 1.00 0.00 O ATOM 116 CB LEU A 8 6.619 9.793 -3.682 1.00 0.00 C ATOM 117 CG LEU A 8 5.517 10.756 -4.125 1.00 0.00 C ATOM 118 CD1 LEU A 8 5.963 11.556 -5.339 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.234 9.995 -4.428 1.00 0.00 C ATOM 0 H LEU A 8 8.636 8.446 -3.256 1.00 0.00 H new ATOM 0 HA LEU A 8 8.286 11.071 -4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.788 9.073 -4.483 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.259 9.232 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 8 5.320 11.452 -3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.166 12.236 -5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.855 12.131 -5.088 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.189 10.876 -6.160 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.461 10.696 -4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.417 9.276 -5.226 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.904 9.467 -3.533 1.00 0.00 H new ATOM 131 N GLU A 9 7.663 10.635 -0.917 1.00 0.00 N ATOM 132 CA GLU A 9 7.507 11.340 0.350 1.00 0.00 C ATOM 133 C GLU A 9 8.607 12.382 0.532 1.00 0.00 C ATOM 134 O GLU A 9 8.376 13.449 1.099 1.00 0.00 O ATOM 135 CB GLU A 9 7.530 10.350 1.516 1.00 0.00 C ATOM 136 CG GLU A 9 6.191 9.677 1.770 1.00 0.00 C ATOM 137 CD GLU A 9 6.209 8.786 2.997 1.00 0.00 C ATOM 138 OE1 GLU A 9 6.762 9.214 4.032 1.00 0.00 O ATOM 139 OE2 GLU A 9 5.670 7.662 2.923 1.00 0.00 O ATOM 0 H GLU A 9 7.654 9.618 -0.838 1.00 0.00 H new ATOM 0 HA GLU A 9 6.545 11.851 0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.280 9.584 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.841 10.873 2.420 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.422 10.440 1.891 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.916 9.083 0.898 1.00 0.00 H new ATOM 146 N GLU A 10 9.803 12.063 0.047 1.00 0.00 N ATOM 147 CA GLU A 10 10.938 12.971 0.158 1.00 0.00 C ATOM 148 C GLU A 10 10.777 14.161 -0.782 1.00 0.00 C ATOM 149 O GLU A 10 11.066 15.301 -0.415 1.00 0.00 O ATOM 150 CB GLU A 10 12.242 12.233 -0.154 1.00 0.00 C ATOM 151 CG GLU A 10 12.381 10.907 0.575 1.00 0.00 C ATOM 152 CD GLU A 10 13.827 10.530 0.829 1.00 0.00 C ATOM 153 OE1 GLU A 10 14.714 11.091 0.152 1.00 0.00 O ATOM 154 OE2 GLU A 10 14.073 9.673 1.704 1.00 0.00 O ATOM 0 H GLU A 10 10.011 11.183 -0.426 1.00 0.00 H new ATOM 0 HA GLU A 10 10.975 13.342 1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.301 12.055 -1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.084 12.873 0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.851 10.962 1.526 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.902 10.122 -0.011 1.00 0.00 H new ATOM 161 N CYS A 11 10.315 13.889 -1.998 1.00 0.00 N ATOM 162 CA CYS A 11 10.114 14.937 -2.992 1.00 0.00 C ATOM 163 C CYS A 11 9.073 15.946 -2.516 1.00 0.00 C ATOM 164 O CYS A 11 9.320 17.151 -2.513 1.00 0.00 O ATOM 165 CB CYS A 11 9.676 14.326 -4.325 1.00 0.00 C ATOM 166 SG CYS A 11 10.085 15.344 -5.779 1.00 0.00 S ATOM 0 H CYS A 11 10.073 12.952 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 11 11.061 15.458 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.145 13.348 -4.436 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.599 14.162 -4.301 1.00 0.00 H new ATOM 171 N GLN A 12 7.910 15.443 -2.115 1.00 0.00 N ATOM 172 CA GLN A 12 6.832 16.301 -1.637 1.00 0.00 C ATOM 173 C GLN A 12 7.259 17.065 -0.388 1.00 0.00 C ATOM 174 O GLN A 12 6.990 18.259 -0.257 1.00 0.00 O ATOM 175 CB GLN A 12 5.584 15.469 -1.338 1.00 0.00 C ATOM 176 CG GLN A 12 5.118 14.627 -2.516 1.00 0.00 C ATOM 177 CD GLN A 12 3.670 14.197 -2.389 1.00 0.00 C ATOM 178 OE1 GLN A 12 3.312 13.441 -1.485 1.00 0.00 O ATOM 179 NE2 GLN A 12 2.828 14.677 -3.296 1.00 0.00 N ATOM 0 H GLN A 12 7.690 14.447 -2.112 1.00 0.00 H new ATOM 0 HA GLN A 12 6.600 17.022 -2.421 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.789 14.813 -0.492 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.776 16.136 -1.037 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.245 15.196 -3.437 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.750 13.743 -2.598 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.168 15.301 -4.028 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.841 14.422 -3.261 1.00 0.00 H new ATOM 188 N ASN A 13 7.924 16.369 0.528 1.00 0.00 N ATOM 189 CA ASN A 13 8.386 16.982 1.768 1.00 0.00 C ATOM 190 C ASN A 13 9.260 18.198 1.481 1.00 0.00 C ATOM 191 O ASN A 13 9.177 19.214 2.172 1.00 0.00 O ATOM 192 CB ASN A 13 9.165 15.965 2.605 1.00 0.00 C ATOM 193 CG ASN A 13 8.261 15.129 3.489 1.00 0.00 C ATOM 194 OD1 ASN A 13 7.047 15.332 3.523 1.00 0.00 O ATOM 195 ND2 ASN A 13 8.850 14.181 4.209 1.00 0.00 N ATOM 0 H ASN A 13 8.155 15.380 0.435 1.00 0.00 H new ATOM 0 HA ASN A 13 7.511 17.310 2.330 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.728 15.308 1.942 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.891 16.490 3.226 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.293 13.586 4.822 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.860 14.048 4.149 1.00 0.00 H new ATOM 202 N VAL A 14 10.100 18.089 0.456 1.00 0.00 N ATOM 203 CA VAL A 14 10.988 19.180 0.075 1.00 0.00 C ATOM 204 C VAL A 14 10.204 20.347 -0.514 1.00 0.00 C ATOM 205 O VAL A 14 10.506 21.511 -0.248 1.00 0.00 O ATOM 206 CB VAL A 14 12.042 18.715 -0.947 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.935 19.876 -1.358 1.00 0.00 C ATOM 208 CG2 VAL A 14 12.867 17.571 -0.378 1.00 0.00 C ATOM 0 H VAL A 14 10.184 17.255 -0.125 1.00 0.00 H new ATOM 0 HA VAL A 14 11.494 19.508 0.983 1.00 0.00 H new ATOM 0 HB VAL A 14 11.526 18.352 -1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.674 19.529 -2.080 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.327 20.661 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.445 20.272 -0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.607 17.255 -1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.375 17.904 0.527 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.212 16.733 -0.140 1.00 0.00 H new ATOM 218 N CYS A 15 9.193 20.028 -1.317 1.00 0.00 N ATOM 219 CA CYS A 15 8.365 21.049 -1.946 1.00 0.00 C ATOM 220 C CYS A 15 7.695 21.930 -0.895 1.00 0.00 C ATOM 221 O CYS A 15 7.685 23.156 -1.013 1.00 0.00 O ATOM 222 CB CYS A 15 7.302 20.398 -2.833 1.00 0.00 C ATOM 223 SG CYS A 15 7.982 19.371 -4.176 1.00 0.00 S ATOM 0 H CYS A 15 8.928 19.070 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 15 9.010 21.675 -2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.653 19.781 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.678 21.179 -3.268 1.00 0.00 H new ATOM 228 N ARG A 16 7.137 21.297 0.131 1.00 0.00 N ATOM 229 CA ARG A 16 6.465 22.023 1.202 1.00 0.00 C ATOM 230 C ARG A 16 7.454 22.887 1.978 1.00 0.00 C ATOM 231 O ARG A 16 7.066 23.847 2.643 1.00 0.00 O ATOM 232 CB ARG A 16 5.771 21.045 2.153 1.00 0.00 C ATOM 233 CG ARG A 16 4.790 20.114 1.459 1.00 0.00 C ATOM 234 CD ARG A 16 4.734 18.756 2.141 1.00 0.00 C ATOM 235 NE ARG A 16 4.155 17.732 1.275 1.00 0.00 N ATOM 236 CZ ARG A 16 2.848 17.566 1.105 1.00 0.00 C ATOM 237 NH1 ARG A 16 1.989 18.352 1.739 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.398 16.612 0.300 1.00 0.00 N ATOM 0 H ARG A 16 7.137 20.283 0.244 1.00 0.00 H new ATOM 0 HA ARG A 16 5.716 22.674 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.527 20.448 2.662 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.242 21.611 2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.797 20.564 1.459 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.082 19.987 0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.740 18.456 2.435 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.145 18.833 3.055 1.00 0.00 H new ATOM 0 HE ARG A 16 4.789 17.110 0.773 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.331 19.086 2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.986 18.223 1.607 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.056 16.005 -0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.394 16.486 0.170 1.00 0.00 H new ATOM 252 N MET A 17 8.733 22.540 1.887 1.00 0.00 N ATOM 253 CA MET A 17 9.778 23.285 2.580 1.00 0.00 C ATOM 254 C MET A 17 10.255 24.463 1.737 1.00 0.00 C ATOM 255 O MET A 17 11.157 25.200 2.136 1.00 0.00 O ATOM 256 CB MET A 17 10.957 22.367 2.908 1.00 0.00 C ATOM 257 CG MET A 17 10.941 21.844 4.335 1.00 0.00 C ATOM 258 SD MET A 17 12.188 22.627 5.376 1.00 0.00 S ATOM 259 CE MET A 17 11.176 23.768 6.315 1.00 0.00 C ATOM 0 H MET A 17 9.071 21.748 1.340 1.00 0.00 H new ATOM 0 HA MET A 17 9.359 23.672 3.509 1.00 0.00 H new ATOM 0 HB2 MET A 17 10.951 21.522 2.220 1.00 0.00 H new ATOM 0 HB3 MET A 17 11.887 22.909 2.739 1.00 0.00 H new ATOM 0 HG2 MET A 17 9.955 22.011 4.768 1.00 0.00 H new ATOM 0 HG3 MET A 17 11.106 20.767 4.325 1.00 0.00 H new ATOM 0 HE1 MET A 17 11.805 24.328 7.006 1.00 0.00 H new ATOM 0 HE2 MET A 17 10.680 24.459 5.634 1.00 0.00 H new ATOM 0 HE3 MET A 17 10.426 23.211 6.877 1.00 0.00 H new ATOM 269 N LYS A 18 9.645 24.635 0.569 1.00 0.00 N ATOM 270 CA LYS A 18 10.007 25.723 -0.331 1.00 0.00 C ATOM 271 C LYS A 18 9.469 27.055 0.182 1.00 0.00 C ATOM 272 O LYS A 18 8.400 27.111 0.790 1.00 0.00 O ATOM 273 CB LYS A 18 9.467 25.451 -1.737 1.00 0.00 C ATOM 274 CG LYS A 18 10.080 24.228 -2.397 1.00 0.00 C ATOM 275 CD LYS A 18 11.594 24.329 -2.463 1.00 0.00 C ATOM 276 CE LYS A 18 12.184 23.279 -3.392 1.00 0.00 C ATOM 277 NZ LYS A 18 11.788 23.507 -4.809 1.00 0.00 N ATOM 0 H LYS A 18 8.897 24.034 0.224 1.00 0.00 H new ATOM 0 HA LYS A 18 11.095 25.781 -0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.386 25.321 -1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.653 26.323 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.798 23.334 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.678 24.117 -3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.878 25.323 -2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.011 24.208 -1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.271 23.293 -3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.854 22.289 -3.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.450 23.010 -5.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.826 23.144 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.811 24.526 -5.016 1.00 0.00 H new ATOM 291 N ARG A 19 10.216 28.126 -0.068 1.00 0.00 N ATOM 292 CA ARG A 19 9.814 29.457 0.370 1.00 0.00 C ATOM 293 C ARG A 19 9.097 30.204 -0.751 1.00 0.00 C ATOM 294 O ARG A 19 9.156 31.431 -0.828 1.00 0.00 O ATOM 295 CB ARG A 19 11.035 30.256 0.830 1.00 0.00 C ATOM 296 CG ARG A 19 10.724 31.271 1.918 1.00 0.00 C ATOM 297 CD ARG A 19 11.932 32.140 2.230 1.00 0.00 C ATOM 298 NE ARG A 19 11.935 32.594 3.618 1.00 0.00 N ATOM 299 CZ ARG A 19 12.745 33.540 4.080 1.00 0.00 C ATOM 300 NH1 ARG A 19 13.613 34.128 3.269 1.00 0.00 N ATOM 301 NH2 ARG A 19 12.688 33.899 5.356 1.00 0.00 N ATOM 0 H ARG A 19 11.103 28.098 -0.571 1.00 0.00 H new ATOM 0 HA ARG A 19 9.125 29.344 1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.794 29.565 1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.463 30.775 -0.028 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.893 31.901 1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.405 30.751 2.822 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.844 31.578 2.030 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.938 33.004 1.566 1.00 0.00 H new ATOM 0 HE ARG A 19 11.279 32.161 4.268 1.00 0.00 H new ATOM 0 HH11 ARG A 19 13.660 33.854 2.288 1.00 0.00 H new ATOM 0 HH12 ARG A 19 14.234 34.854 3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.022 33.448 5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.310 34.626 5.710 1.00 0.00 H new ATOM 315 N TRP A 20 8.421 29.456 -1.615 1.00 0.00 N ATOM 316 CA TRP A 20 7.692 30.048 -2.732 1.00 0.00 C ATOM 317 C TRP A 20 6.190 30.028 -2.473 1.00 0.00 C ATOM 318 O TRP A 20 5.730 29.478 -1.472 1.00 0.00 O ATOM 319 CB TRP A 20 8.009 29.300 -4.028 1.00 0.00 C ATOM 320 CG TRP A 20 9.268 29.769 -4.692 1.00 0.00 C ATOM 321 CD1 TRP A 20 9.364 30.596 -5.775 1.00 0.00 C ATOM 322 CD2 TRP A 20 10.609 29.438 -4.317 1.00 0.00 C ATOM 323 NE1 TRP A 20 10.685 30.798 -6.096 1.00 0.00 N ATOM 324 CE2 TRP A 20 11.469 30.099 -5.216 1.00 0.00 C ATOM 325 CE3 TRP A 20 11.168 28.649 -3.308 1.00 0.00 C ATOM 326 CZ2 TRP A 20 12.855 29.993 -5.135 1.00 0.00 C ATOM 327 CZ3 TRP A 20 12.544 28.544 -3.229 1.00 0.00 C ATOM 328 CH2 TRP A 20 13.374 29.213 -4.138 1.00 0.00 C ATOM 0 H TRP A 20 8.362 28.439 -1.564 1.00 0.00 H new ATOM 0 HA TRP A 20 8.010 31.086 -2.833 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.095 28.235 -3.813 1.00 0.00 H new ATOM 0 HB3 TRP A 20 7.176 29.418 -4.721 1.00 0.00 H new ATOM 0 HD1 TRP A 20 8.525 31.027 -6.301 1.00 0.00 H new ATOM 0 HE1 TRP A 20 11.027 31.375 -6.865 1.00 0.00 H new ATOM 0 HE3 TRP A 20 10.536 28.130 -2.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 13.497 30.508 -5.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.987 27.936 -2.454 1.00 0.00 H new ATOM 0 HH2 TRP A 20 14.446 29.111 -4.050 1.00 0.00 H new ATOM 339 N SER A 21 5.429 30.631 -3.380 1.00 0.00 N ATOM 340 CA SER A 21 3.978 30.684 -3.248 1.00 0.00 C ATOM 341 C SER A 21 3.377 29.283 -3.294 1.00 0.00 C ATOM 342 O SER A 21 4.010 28.337 -3.763 1.00 0.00 O ATOM 343 CB SER A 21 3.374 31.546 -4.359 1.00 0.00 C ATOM 344 OG SER A 21 3.663 31.007 -5.637 1.00 0.00 O ATOM 0 H SER A 21 5.793 31.090 -4.215 1.00 0.00 H new ATOM 0 HA SER A 21 3.742 31.131 -2.282 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.294 31.613 -4.225 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.767 32.560 -4.291 1.00 0.00 H new ATOM 0 HG SER A 21 3.265 31.575 -6.329 1.00 0.00 H new ATOM 350 N THR A 22 2.148 29.156 -2.801 1.00 0.00 N ATOM 351 CA THR A 22 1.460 27.871 -2.784 1.00 0.00 C ATOM 352 C THR A 22 1.478 27.220 -4.163 1.00 0.00 C ATOM 353 O THR A 22 1.481 25.995 -4.280 1.00 0.00 O ATOM 354 CB THR A 22 0.000 28.022 -2.319 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.646 26.744 -2.308 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.763 28.974 -3.229 1.00 0.00 C ATOM 0 H THR A 22 1.609 29.928 -2.408 1.00 0.00 H new ATOM 0 HA THR A 22 1.994 27.235 -2.078 1.00 0.00 H new ATOM 0 HB THR A 22 0.005 28.435 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.574 26.849 -2.010 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.792 29.064 -2.880 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.286 29.954 -3.212 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.758 28.586 -4.248 1.00 0.00 H new ATOM 364 N GLU A 23 1.488 28.048 -5.203 1.00 0.00 N ATOM 365 CA GLU A 23 1.507 27.551 -6.574 1.00 0.00 C ATOM 366 C GLU A 23 2.736 26.681 -6.820 1.00 0.00 C ATOM 367 O GLU A 23 2.636 25.592 -7.385 1.00 0.00 O ATOM 368 CB GLU A 23 1.487 28.717 -7.563 1.00 0.00 C ATOM 369 CG GLU A 23 0.087 29.188 -7.921 1.00 0.00 C ATOM 370 CD GLU A 23 0.094 30.433 -8.787 1.00 0.00 C ATOM 371 OE1 GLU A 23 1.172 31.045 -8.936 1.00 0.00 O ATOM 372 OE2 GLU A 23 -0.978 30.795 -9.315 1.00 0.00 O ATOM 0 H GLU A 23 1.483 29.065 -5.123 1.00 0.00 H new ATOM 0 HA GLU A 23 0.616 26.942 -6.725 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.045 29.552 -7.139 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.005 28.418 -8.474 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.438 28.389 -8.444 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.470 29.390 -7.006 1.00 0.00 H new ATOM 379 N MET A 24 3.896 27.171 -6.394 1.00 0.00 N ATOM 380 CA MET A 24 5.145 26.439 -6.570 1.00 0.00 C ATOM 381 C MET A 24 5.133 25.142 -5.767 1.00 0.00 C ATOM 382 O MET A 24 5.508 24.084 -6.273 1.00 0.00 O ATOM 383 CB MET A 24 6.332 27.305 -6.144 1.00 0.00 C ATOM 384 CG MET A 24 6.879 28.179 -7.261 1.00 0.00 C ATOM 385 SD MET A 24 8.023 27.294 -8.338 1.00 0.00 S ATOM 386 CE MET A 24 7.708 28.104 -9.904 1.00 0.00 C ATOM 0 H MET A 24 3.997 28.071 -5.925 1.00 0.00 H new ATOM 0 HA MET A 24 5.246 26.190 -7.626 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.027 27.941 -5.313 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.129 26.659 -5.776 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.050 28.563 -7.855 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.387 29.041 -6.827 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.342 27.666 -10.674 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.661 27.972 -10.178 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.928 29.168 -9.814 1.00 0.00 H new ATOM 396 N VAL A 25 4.700 25.231 -4.514 1.00 0.00 N ATOM 397 CA VAL A 25 4.637 24.063 -3.642 1.00 0.00 C ATOM 398 C VAL A 25 3.719 22.994 -4.222 1.00 0.00 C ATOM 399 O VAL A 25 4.099 21.827 -4.333 1.00 0.00 O ATOM 400 CB VAL A 25 4.143 24.441 -2.233 1.00 0.00 C ATOM 401 CG1 VAL A 25 4.110 23.216 -1.332 1.00 0.00 C ATOM 402 CG2 VAL A 25 5.021 25.530 -1.635 1.00 0.00 C ATOM 0 H VAL A 25 4.388 26.099 -4.079 1.00 0.00 H new ATOM 0 HA VAL A 25 5.650 23.667 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 25 3.128 24.829 -2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.759 23.503 -0.341 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.436 22.471 -1.755 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.112 22.795 -1.254 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.657 25.785 -0.639 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.048 25.172 -1.566 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.987 26.415 -2.271 1.00 0.00 H new ATOM 412 N HIS A 26 2.507 23.398 -4.590 1.00 0.00 N ATOM 413 CA HIS A 26 1.534 22.474 -5.163 1.00 0.00 C ATOM 414 C HIS A 26 2.068 21.851 -6.449 1.00 0.00 C ATOM 415 O HIS A 26 2.109 20.629 -6.588 1.00 0.00 O ATOM 416 CB HIS A 26 0.216 23.197 -5.440 1.00 0.00 C ATOM 417 CG HIS A 26 -0.992 22.328 -5.264 1.00 0.00 C ATOM 418 ND1 HIS A 26 -2.049 22.321 -6.149 1.00 0.00 N ATOM 419 CD2 HIS A 26 -1.305 21.432 -4.299 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.962 21.461 -5.735 1.00 0.00 C ATOM 421 NE2 HIS A 26 -2.534 20.907 -4.614 1.00 0.00 N ATOM 0 H HIS A 26 2.175 24.359 -4.502 1.00 0.00 H new ATOM 0 HA HIS A 26 1.357 21.676 -4.441 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.135 24.056 -4.774 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.230 23.583 -6.459 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.701 21.177 -3.441 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.899 21.247 -6.228 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.035 20.204 -4.071 1.00 0.00 H new ATOM 429 N ARG A 27 2.474 22.700 -7.388 1.00 0.00 N ATOM 430 CA ARG A 27 3.003 22.233 -8.664 1.00 0.00 C ATOM 431 C ARG A 27 4.172 21.276 -8.450 1.00 0.00 C ATOM 432 O ARG A 27 4.246 20.219 -9.076 1.00 0.00 O ATOM 433 CB ARG A 27 3.450 23.419 -9.520 1.00 0.00 C ATOM 434 CG ARG A 27 2.308 24.111 -10.246 1.00 0.00 C ATOM 435 CD ARG A 27 2.679 25.532 -10.642 1.00 0.00 C ATOM 436 NE ARG A 27 1.888 26.009 -11.773 1.00 0.00 N ATOM 437 CZ ARG A 27 1.840 27.282 -12.151 1.00 0.00 C ATOM 438 NH1 ARG A 27 2.534 28.199 -11.492 1.00 0.00 N ATOM 439 NH2 ARG A 27 1.097 27.638 -13.190 1.00 0.00 N ATOM 0 H ARG A 27 2.447 23.715 -7.289 1.00 0.00 H new ATOM 0 HA ARG A 27 2.209 21.698 -9.184 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.958 24.144 -8.884 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.179 23.073 -10.253 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.043 23.541 -11.137 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.426 24.129 -9.606 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.531 26.196 -9.790 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.738 25.572 -10.897 1.00 0.00 H new ATOM 0 HE ARG A 27 1.343 25.328 -12.302 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.107 27.928 -10.693 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.495 29.175 -11.784 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.562 26.935 -13.699 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.060 28.615 -13.480 1.00 0.00 H new ATOM 453 N CYS A 28 5.085 21.655 -7.562 1.00 0.00 N ATOM 454 CA CYS A 28 6.250 20.832 -7.263 1.00 0.00 C ATOM 455 C CYS A 28 5.832 19.413 -6.889 1.00 0.00 C ATOM 456 O CYS A 28 6.412 18.438 -7.367 1.00 0.00 O ATOM 457 CB CYS A 28 7.062 21.453 -6.125 1.00 0.00 C ATOM 458 SG CYS A 28 8.566 20.522 -5.690 1.00 0.00 S ATOM 0 H CYS A 28 5.040 22.528 -7.037 1.00 0.00 H new ATOM 0 HA CYS A 28 6.870 20.786 -8.158 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.344 22.468 -6.406 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.428 21.532 -5.242 1.00 0.00 H new ATOM 463 N GLU A 29 4.822 19.306 -6.031 1.00 0.00 N ATOM 464 CA GLU A 29 4.329 18.006 -5.591 1.00 0.00 C ATOM 465 C GLU A 29 3.718 17.233 -6.756 1.00 0.00 C ATOM 466 O GLU A 29 3.869 16.015 -6.855 1.00 0.00 O ATOM 467 CB GLU A 29 3.291 18.180 -4.480 1.00 0.00 C ATOM 468 CG GLU A 29 3.868 18.738 -3.190 1.00 0.00 C ATOM 469 CD GLU A 29 2.867 18.728 -2.051 1.00 0.00 C ATOM 470 OE1 GLU A 29 1.884 17.962 -2.131 1.00 0.00 O ATOM 471 OE2 GLU A 29 3.067 19.487 -1.079 1.00 0.00 O ATOM 0 H GLU A 29 4.330 20.103 -5.627 1.00 0.00 H new ATOM 0 HA GLU A 29 5.174 17.437 -5.204 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.502 18.844 -4.832 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.827 17.216 -4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.743 18.154 -2.905 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.209 19.759 -3.361 1.00 0.00 H new ATOM 478 N LYS A 30 3.028 17.949 -7.637 1.00 0.00 N ATOM 479 CA LYS A 30 2.395 17.333 -8.797 1.00 0.00 C ATOM 480 C LYS A 30 3.432 16.653 -9.685 1.00 0.00 C ATOM 481 O LYS A 30 3.380 15.443 -9.904 1.00 0.00 O ATOM 482 CB LYS A 30 1.628 18.383 -9.603 1.00 0.00 C ATOM 483 CG LYS A 30 0.157 18.476 -9.236 1.00 0.00 C ATOM 484 CD LYS A 30 -0.734 18.294 -10.454 1.00 0.00 C ATOM 485 CE LYS A 30 -2.204 18.238 -10.066 1.00 0.00 C ATOM 486 NZ LYS A 30 -3.016 17.506 -11.077 1.00 0.00 N ATOM 0 H LYS A 30 2.893 18.958 -7.570 1.00 0.00 H new ATOM 0 HA LYS A 30 1.696 16.577 -8.439 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.094 19.357 -9.452 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.715 18.149 -10.664 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.082 17.716 -8.492 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.044 19.445 -8.778 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.572 19.116 -11.151 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.459 17.376 -10.974 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.306 17.751 -9.096 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.589 19.252 -9.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.012 17.490 -10.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.940 17.985 -11.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.665 16.531 -11.165 1.00 0.00 H new ATOM 500 N LYS A 31 4.375 17.439 -10.194 1.00 0.00 N ATOM 501 CA LYS A 31 5.426 16.914 -11.058 1.00 0.00 C ATOM 502 C LYS A 31 6.118 15.720 -10.408 1.00 0.00 C ATOM 503 O LYS A 31 6.399 14.718 -11.067 1.00 0.00 O ATOM 504 CB LYS A 31 6.453 18.005 -11.368 1.00 0.00 C ATOM 505 CG LYS A 31 7.014 18.683 -10.129 1.00 0.00 C ATOM 506 CD LYS A 31 7.973 19.804 -10.492 1.00 0.00 C ATOM 507 CE LYS A 31 7.256 20.942 -11.202 1.00 0.00 C ATOM 508 NZ LYS A 31 7.913 22.254 -10.950 1.00 0.00 N ATOM 0 H LYS A 31 4.433 18.443 -10.023 1.00 0.00 H new ATOM 0 HA LYS A 31 4.965 16.583 -11.989 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.274 17.568 -11.936 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.989 18.758 -12.005 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.196 19.083 -9.530 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.530 17.947 -9.513 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.452 20.182 -9.589 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.764 19.415 -11.133 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.236 20.746 -12.274 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.220 20.984 -10.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.395 23.004 -11.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.910 22.453 -9.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.894 22.223 -11.294 1.00 0.00 H new ATOM 522 N CYS A 32 6.389 15.832 -9.112 1.00 0.00 N ATOM 523 CA CYS A 32 7.046 14.761 -8.372 1.00 0.00 C ATOM 524 C CYS A 32 6.259 13.459 -8.486 1.00 0.00 C ATOM 525 O CYS A 32 6.837 12.386 -8.653 1.00 0.00 O ATOM 526 CB CYS A 32 7.200 15.150 -6.900 1.00 0.00 C ATOM 527 SG CYS A 32 8.544 16.339 -6.582 1.00 0.00 S ATOM 0 H CYS A 32 6.164 16.654 -8.552 1.00 0.00 H new ATOM 0 HA CYS A 32 8.034 14.607 -8.805 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.261 15.577 -6.548 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.380 14.249 -6.314 1.00 0.00 H new ATOM 532 N GLU A 33 4.937 13.563 -8.394 1.00 0.00 N ATOM 533 CA GLU A 33 4.071 12.394 -8.486 1.00 0.00 C ATOM 534 C GLU A 33 3.959 11.912 -9.929 1.00 0.00 C ATOM 535 O GLU A 33 4.069 10.718 -10.206 1.00 0.00 O ATOM 536 CB GLU A 33 2.680 12.717 -7.936 1.00 0.00 C ATOM 537 CG GLU A 33 2.664 12.979 -6.439 1.00 0.00 C ATOM 538 CD GLU A 33 1.259 13.009 -5.868 1.00 0.00 C ATOM 539 OE1 GLU A 33 0.692 11.921 -5.634 1.00 0.00 O ATOM 540 OE2 GLU A 33 0.728 14.119 -5.655 1.00 0.00 O ATOM 0 H GLU A 33 4.443 14.444 -8.256 1.00 0.00 H new ATOM 0 HA GLU A 33 4.515 11.598 -7.888 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.288 13.592 -8.454 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.009 11.888 -8.159 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.242 12.206 -5.932 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.156 13.930 -6.235 1.00 0.00 H new ATOM 547 N GLU A 34 3.740 12.850 -10.845 1.00 0.00 N ATOM 548 CA GLU A 34 3.612 12.521 -12.260 1.00 0.00 C ATOM 549 C GLU A 34 4.857 11.798 -12.766 1.00 0.00 C ATOM 550 O GLU A 34 4.768 10.724 -13.361 1.00 0.00 O ATOM 551 CB GLU A 34 3.375 13.789 -13.082 1.00 0.00 C ATOM 552 CG GLU A 34 2.039 14.456 -12.802 1.00 0.00 C ATOM 553 CD GLU A 34 1.472 15.162 -14.018 1.00 0.00 C ATOM 554 OE1 GLU A 34 2.210 15.308 -15.016 1.00 0.00 O ATOM 555 OE2 GLU A 34 0.292 15.568 -13.973 1.00 0.00 O ATOM 0 H GLU A 34 3.648 13.843 -10.633 1.00 0.00 H new ATOM 0 HA GLU A 34 2.756 11.857 -12.376 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.176 14.499 -12.877 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.432 13.541 -14.142 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.328 13.705 -12.458 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.159 15.176 -11.992 1.00 0.00 H new ATOM 562 N LYS A 35 6.019 12.396 -12.525 1.00 0.00 N ATOM 563 CA LYS A 35 7.284 11.811 -12.954 1.00 0.00 C ATOM 564 C LYS A 35 7.546 10.493 -12.233 1.00 0.00 C ATOM 565 O LYS A 35 8.404 9.710 -12.642 1.00 0.00 O ATOM 566 CB LYS A 35 8.435 12.786 -12.691 1.00 0.00 C ATOM 567 CG LYS A 35 9.265 13.093 -13.926 1.00 0.00 C ATOM 568 CD LYS A 35 8.618 14.172 -14.778 1.00 0.00 C ATOM 569 CE LYS A 35 8.989 14.020 -16.245 1.00 0.00 C ATOM 570 NZ LYS A 35 8.249 14.983 -17.107 1.00 0.00 N ATOM 0 H LYS A 35 6.111 13.286 -12.035 1.00 0.00 H new ATOM 0 HA LYS A 35 7.220 11.613 -14.024 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.029 13.717 -12.296 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.084 12.369 -11.921 1.00 0.00 H new ATOM 0 HG2 LYS A 35 10.262 13.415 -13.625 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.388 12.186 -14.518 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.535 14.123 -14.669 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.930 15.154 -14.422 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.061 14.174 -16.366 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.774 13.002 -16.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.530 14.847 -18.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.226 14.820 -17.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.473 15.955 -16.813 1.00 0.00 H new ATOM 584 N PHE A 36 6.801 10.252 -11.159 1.00 0.00 N ATOM 585 CA PHE A 36 6.952 9.027 -10.383 1.00 0.00 C ATOM 586 C PHE A 36 6.332 7.840 -11.115 1.00 0.00 C ATOM 587 O PHE A 36 6.679 6.688 -10.855 1.00 0.00 O ATOM 588 CB PHE A 36 6.304 9.187 -9.007 1.00 0.00 C ATOM 589 CG PHE A 36 7.164 8.695 -7.878 1.00 0.00 C ATOM 590 CD1 PHE A 36 8.077 9.538 -7.266 1.00 0.00 C ATOM 591 CD2 PHE A 36 7.059 7.388 -7.428 1.00 0.00 C ATOM 592 CE1 PHE A 36 8.870 9.087 -6.228 1.00 0.00 C ATOM 593 CE2 PHE A 36 7.849 6.932 -6.390 1.00 0.00 C ATOM 594 CZ PHE A 36 8.755 7.783 -5.789 1.00 0.00 C ATOM 0 H PHE A 36 6.087 10.889 -10.806 1.00 0.00 H new ATOM 0 HA PHE A 36 8.018 8.836 -10.255 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.072 10.239 -8.844 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.358 8.646 -8.995 1.00 0.00 H new ATOM 0 HD1 PHE A 36 8.170 10.560 -7.604 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.351 6.718 -7.894 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.579 9.754 -5.761 1.00 0.00 H new ATOM 0 HE2 PHE A 36 7.758 5.911 -6.049 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.373 7.429 -4.977 1.00 0.00 H new ATOM 604 N GLU A 37 5.413 8.131 -12.030 1.00 0.00 N ATOM 605 CA GLU A 37 4.743 7.088 -12.797 1.00 0.00 C ATOM 606 C GLU A 37 5.755 6.234 -13.555 1.00 0.00 C ATOM 607 O GLU A 37 5.480 5.085 -13.900 1.00 0.00 O ATOM 608 CB GLU A 37 3.745 7.706 -13.779 1.00 0.00 C ATOM 609 CG GLU A 37 2.483 6.881 -13.965 1.00 0.00 C ATOM 610 CD GLU A 37 2.000 6.871 -15.403 1.00 0.00 C ATOM 611 OE1 GLU A 37 1.525 7.925 -15.875 1.00 0.00 O ATOM 612 OE2 GLU A 37 2.096 5.810 -16.054 1.00 0.00 O ATOM 0 H GLU A 37 5.116 9.080 -12.258 1.00 0.00 H new ATOM 0 HA GLU A 37 4.205 6.448 -12.097 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.470 8.700 -13.427 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.231 7.833 -14.746 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.672 5.857 -13.642 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.696 7.278 -13.324 1.00 0.00 H new ATOM 619 N ARG A 38 6.928 6.805 -13.811 1.00 0.00 N ATOM 620 CA ARG A 38 7.981 6.099 -14.530 1.00 0.00 C ATOM 621 C ARG A 38 9.358 6.498 -14.008 1.00 0.00 C ATOM 622 O ARG A 38 9.788 7.639 -14.174 1.00 0.00 O ATOM 623 CB ARG A 38 7.888 6.389 -16.029 1.00 0.00 C ATOM 624 CG ARG A 38 7.021 5.399 -16.789 1.00 0.00 C ATOM 625 CD ARG A 38 6.397 6.036 -18.020 1.00 0.00 C ATOM 626 NE ARG A 38 5.530 5.105 -18.738 1.00 0.00 N ATOM 627 CZ ARG A 38 4.678 5.477 -19.687 1.00 0.00 C ATOM 628 NH1 ARG A 38 4.579 6.754 -20.031 1.00 0.00 N ATOM 629 NH2 ARG A 38 3.923 4.571 -20.295 1.00 0.00 N ATOM 0 H ARG A 38 7.173 7.755 -13.531 1.00 0.00 H new ATOM 0 HA ARG A 38 7.845 5.030 -14.365 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.489 7.393 -16.172 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.891 6.382 -16.455 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.623 4.541 -17.088 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.235 5.024 -16.134 1.00 0.00 H new ATOM 0 HD2 ARG A 38 5.821 6.912 -17.722 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.185 6.385 -18.687 1.00 0.00 H new ATOM 0 HE ARG A 38 5.582 4.115 -18.498 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.158 7.454 -19.567 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.924 7.036 -20.760 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.996 3.588 -20.034 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.269 4.858 -21.023 1.00 0.00 H new ATOM 643 N GLN A 39 10.043 5.551 -13.376 1.00 0.00 N ATOM 644 CA GLN A 39 11.371 5.805 -12.828 1.00 0.00 C ATOM 645 C GLN A 39 12.214 4.534 -12.833 1.00 0.00 C ATOM 646 O GLN A 39 11.683 3.426 -12.771 1.00 0.00 O ATOM 647 CB GLN A 39 11.261 6.353 -11.404 1.00 0.00 C ATOM 648 CG GLN A 39 11.601 7.831 -11.294 1.00 0.00 C ATOM 649 CD GLN A 39 13.092 8.080 -11.176 1.00 0.00 C ATOM 650 OE1 GLN A 39 13.855 7.186 -10.807 1.00 0.00 O ATOM 651 NE2 GLN A 39 13.516 9.298 -11.490 1.00 0.00 N ATOM 0 H GLN A 39 9.701 4.601 -13.230 1.00 0.00 H new ATOM 0 HA GLN A 39 11.862 6.547 -13.458 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.246 6.194 -11.040 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.926 5.786 -10.753 1.00 0.00 H new ATOM 0 HG2 GLN A 39 11.217 8.354 -12.170 1.00 0.00 H new ATOM 0 HG3 GLN A 39 11.096 8.252 -10.425 1.00 0.00 H new ATOM 0 HE21 GLN A 39 12.849 10.008 -11.791 1.00 0.00 H new ATOM 0 HE22 GLN A 39 14.509 9.524 -11.430 1.00 0.00 H new ATOM 660 N GLN A 40 13.530 4.704 -12.908 1.00 0.00 N ATOM 661 CA GLN A 40 14.447 3.570 -12.922 1.00 0.00 C ATOM 662 C GLN A 40 14.961 3.268 -11.518 1.00 0.00 C ATOM 663 O GLN A 40 15.243 2.117 -11.184 1.00 0.00 O ATOM 664 CB GLN A 40 15.623 3.849 -13.859 1.00 0.00 C ATOM 665 CG GLN A 40 16.637 4.827 -13.289 1.00 0.00 C ATOM 666 CD GLN A 40 17.629 5.311 -14.328 1.00 0.00 C ATOM 667 OE1 GLN A 40 17.515 4.987 -15.510 1.00 0.00 O ATOM 668 NE2 GLN A 40 18.611 6.090 -13.891 1.00 0.00 N ATOM 0 H GLN A 40 13.985 5.615 -12.960 1.00 0.00 H new ATOM 0 HA GLN A 40 13.901 2.699 -13.285 1.00 0.00 H new ATOM 0 HB2 GLN A 40 16.126 2.909 -14.087 1.00 0.00 H new ATOM 0 HB3 GLN A 40 15.241 4.243 -14.801 1.00 0.00 H new ATOM 0 HG2 GLN A 40 16.112 5.684 -12.867 1.00 0.00 H new ATOM 0 HG3 GLN A 40 17.177 4.349 -12.471 1.00 0.00 H new ATOM 0 HE21 GLN A 40 18.667 6.334 -12.902 1.00 0.00 H new ATOM 0 HE22 GLN A 40 19.309 6.445 -14.544 1.00 0.00 H new ATOM 677 N ARG A 41 15.081 4.309 -10.701 1.00 0.00 N ATOM 678 CA ARG A 41 15.563 4.156 -9.333 1.00 0.00 C ATOM 679 C ARG A 41 14.440 3.692 -8.410 1.00 0.00 C ATOM 680 O ARG A 41 14.571 2.684 -7.715 1.00 0.00 O ATOM 681 CB ARG A 41 16.144 5.476 -8.824 1.00 0.00 C ATOM 682 CG ARG A 41 17.655 5.569 -8.962 1.00 0.00 C ATOM 683 CD ARG A 41 18.363 4.966 -7.759 1.00 0.00 C ATOM 684 NE ARG A 41 18.263 5.821 -6.579 1.00 0.00 N ATOM 685 CZ ARG A 41 18.542 5.409 -5.347 1.00 0.00 C ATOM 686 NH1 ARG A 41 18.935 4.161 -5.135 1.00 0.00 N ATOM 687 NH2 ARG A 41 18.427 6.247 -4.325 1.00 0.00 N ATOM 0 H ARG A 41 14.851 5.268 -10.962 1.00 0.00 H new ATOM 0 HA ARG A 41 16.347 3.398 -9.333 1.00 0.00 H new ATOM 0 HB2 ARG A 41 15.686 6.300 -9.371 1.00 0.00 H new ATOM 0 HB3 ARG A 41 15.875 5.601 -7.775 1.00 0.00 H new ATOM 0 HG2 ARG A 41 17.971 5.052 -9.868 1.00 0.00 H new ATOM 0 HG3 ARG A 41 17.948 6.613 -9.072 1.00 0.00 H new ATOM 0 HD2 ARG A 41 17.932 3.990 -7.537 1.00 0.00 H new ATOM 0 HD3 ARG A 41 19.413 4.803 -8.001 1.00 0.00 H new ATOM 0 HE ARG A 41 17.963 6.787 -6.708 1.00 0.00 H new ATOM 0 HH11 ARG A 41 19.024 3.514 -5.919 1.00 0.00 H new ATOM 0 HH12 ARG A 41 19.149 3.847 -4.188 1.00 0.00 H new ATOM 0 HH21 ARG A 41 18.124 7.208 -4.485 1.00 0.00 H new ATOM 0 HH22 ARG A 41 18.641 5.930 -3.379 1.00 0.00 H new TER 701 ARG A 41