USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 42 CYS SG : rot 146:sc=-0.00289 USER MOD Set 1.2: A 47 CYS SG : rot 165:sc= 0.381 USER MOD Set 1.3: A 60 HIS : no HE2:sc= -13.6! C(o=-18!,f=-18!) USER MOD Set 1.4: A 65 HIS : no HE2:sc= -4.98! K(o=-18!,f=-18) USER MOD Set 2.1: A 5 CYS SG : rot -52:sc= -1.63! USER MOD Set 2.2: A 10 CYS SG : rot -162:sc= 0.162 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -1.14 X(o=-11,f=-11) USER MOD Set 2.4: A 28 HIS : no HE2:sc= -8.5! C(o=-11!,f=-9.6!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.86 K(o=-1.9,f=-0.43) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.833 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.25 K(o=-1.2,f=-0.43) USER MOD Single : A 62 ASN : amide:sc= -3.71! C(o=-3.7!,f=-5.3!) USER MOD Single : A 64 GLN : amide:sc= -0.0553 X(o=-0.055,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -9.562 -7.330 0.872 1.00 0.00 N ATOM 35 CA LYS A 4 -10.240 -6.274 1.623 1.00 0.00 C ATOM 36 C LYS A 4 -9.275 -5.185 2.090 1.00 0.00 C ATOM 37 O LYS A 4 -8.425 -5.435 2.944 1.00 0.00 O ATOM 38 CB LYS A 4 -10.965 -6.871 2.830 1.00 0.00 C ATOM 39 CG LYS A 4 -12.033 -5.957 3.409 1.00 0.00 C ATOM 40 CD LYS A 4 -11.443 -4.965 4.400 1.00 0.00 C ATOM 41 CE LYS A 4 -11.844 -5.297 5.828 1.00 0.00 C ATOM 42 NZ LYS A 4 -11.407 -4.244 6.786 1.00 0.00 N ATOM 0 HA LYS A 4 -10.960 -5.810 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.425 -7.815 2.537 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.234 -7.100 3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.527 -5.416 2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.797 -6.557 3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.356 -4.968 4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.779 -3.958 4.152 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.926 -5.412 5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.407 -6.253 6.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.699 -4.508 7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.372 -4.151 6.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.844 -3.337 6.528 1.00 0.00 H new ATOM 56 N CYS A 5 -9.415 -3.972 1.555 1.00 0.00 N ATOM 57 CA CYS A 5 -8.549 -2.870 1.969 1.00 0.00 C ATOM 58 C CYS A 5 -8.701 -2.643 3.472 1.00 0.00 C ATOM 59 O CYS A 5 -9.813 -2.470 3.969 1.00 0.00 O ATOM 60 CB CYS A 5 -8.903 -1.587 1.206 1.00 0.00 C ATOM 61 SG CYS A 5 -7.531 -0.415 1.047 1.00 0.00 S ATOM 0 H CYS A 5 -10.108 -3.730 0.846 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.515 -3.129 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.254 -1.855 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.731 -1.093 1.713 1.00 0.00 H new ATOM 0 HG CYS A 5 -7.017 -0.187 2.219 1.00 0.00 H new ATOM 66 N LYS A 6 -7.585 -2.669 4.195 1.00 0.00 N ATOM 67 CA LYS A 6 -7.616 -2.492 5.644 1.00 0.00 C ATOM 68 C LYS A 6 -7.379 -1.041 6.048 1.00 0.00 C ATOM 69 O LYS A 6 -6.977 -0.764 7.178 1.00 0.00 O ATOM 70 CB LYS A 6 -6.575 -3.394 6.310 1.00 0.00 C ATOM 71 CG LYS A 6 -7.082 -4.073 7.571 1.00 0.00 C ATOM 72 CD LYS A 6 -5.938 -4.462 8.494 1.00 0.00 C ATOM 73 CE LYS A 6 -6.438 -4.802 9.888 1.00 0.00 C ATOM 74 NZ LYS A 6 -6.958 -6.195 9.968 1.00 0.00 N ATOM 0 H LYS A 6 -6.653 -2.810 3.805 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.613 -2.772 5.984 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.257 -4.156 5.599 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.694 -2.800 6.555 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.763 -3.404 8.097 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.652 -4.962 7.302 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.408 -5.319 8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.222 -3.642 8.553 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.627 -4.676 10.605 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.226 -4.104 10.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.289 -6.387 10.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.749 -6.309 9.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.200 -6.863 9.723 1.00 0.00 H new ATOM 88 N TRP A 7 -7.639 -0.114 5.134 1.00 0.00 N ATOM 89 CA TRP A 7 -7.459 1.301 5.426 1.00 0.00 C ATOM 90 C TRP A 7 -8.684 1.853 6.149 1.00 0.00 C ATOM 91 O TRP A 7 -9.819 1.621 5.733 1.00 0.00 O ATOM 92 CB TRP A 7 -7.204 2.085 4.138 1.00 0.00 C ATOM 93 CG TRP A 7 -5.815 1.912 3.605 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.195 0.735 3.300 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.871 2.950 3.314 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.925 0.977 2.836 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.702 2.329 2.836 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.901 4.344 3.411 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.575 3.054 2.457 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.782 5.063 3.035 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.633 4.417 2.562 1.00 0.00 C ATOM 0 H TRP A 7 -7.973 -0.315 4.191 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.591 1.412 6.076 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.919 1.767 3.379 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.386 3.144 4.323 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.638 -0.244 3.408 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.257 0.266 2.540 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.783 4.851 3.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.687 2.558 2.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.794 6.141 3.107 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.775 5.007 2.274 1.00 0.00 H new ATOM 112 N LYS A 8 -8.447 2.574 7.239 1.00 0.00 N ATOM 113 CA LYS A 8 -9.531 3.147 8.030 1.00 0.00 C ATOM 114 C LYS A 8 -10.276 4.228 7.251 1.00 0.00 C ATOM 115 O LYS A 8 -11.500 4.330 7.331 1.00 0.00 O ATOM 116 CB LYS A 8 -8.982 3.728 9.336 1.00 0.00 C ATOM 117 CG LYS A 8 -9.509 3.032 10.580 1.00 0.00 C ATOM 118 CD LYS A 8 -10.819 3.645 11.050 1.00 0.00 C ATOM 119 CE LYS A 8 -11.530 2.742 12.045 1.00 0.00 C ATOM 120 NZ LYS A 8 -10.793 2.647 13.334 1.00 0.00 N ATOM 0 H LYS A 8 -7.513 2.776 7.596 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.236 2.348 8.259 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.894 3.660 9.325 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.235 4.787 9.388 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.657 1.973 10.370 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.768 3.099 11.377 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.624 4.614 11.510 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.467 3.824 10.192 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.534 3.124 12.228 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.641 1.746 11.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.311 2.022 13.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.843 2.259 13.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.709 3.594 13.756 1.00 0.00 H new ATOM 134 N GLU A 9 -9.531 5.040 6.509 1.00 0.00 N ATOM 135 CA GLU A 9 -10.126 6.120 5.729 1.00 0.00 C ATOM 136 C GLU A 9 -10.567 5.645 4.345 1.00 0.00 C ATOM 137 O GLU A 9 -10.956 6.456 3.504 1.00 0.00 O ATOM 138 CB GLU A 9 -9.133 7.275 5.587 1.00 0.00 C ATOM 139 CG GLU A 9 -9.777 8.581 5.147 1.00 0.00 C ATOM 140 CD GLU A 9 -9.619 9.685 6.174 1.00 0.00 C ATOM 141 OE1 GLU A 9 -10.220 9.574 7.263 1.00 0.00 O ATOM 142 OE2 GLU A 9 -8.894 10.662 5.889 1.00 0.00 O ATOM 0 H GLU A 9 -8.516 4.972 6.431 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.012 6.461 6.264 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.631 7.431 6.542 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.366 6.997 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.333 8.901 4.204 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.838 8.414 4.959 1.00 0.00 H new ATOM 149 N CYS A 10 -10.506 4.337 4.103 1.00 0.00 N ATOM 150 CA CYS A 10 -10.903 3.792 2.809 1.00 0.00 C ATOM 151 C CYS A 10 -12.211 3.005 2.910 1.00 0.00 C ATOM 152 O CYS A 10 -12.310 2.049 3.680 1.00 0.00 O ATOM 153 CB CYS A 10 -9.801 2.883 2.266 1.00 0.00 C ATOM 154 SG CYS A 10 -10.041 2.373 0.550 1.00 0.00 S ATOM 0 H CYS A 10 -10.189 3.642 4.779 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.060 4.629 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.845 3.400 2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.738 1.993 2.892 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.301 1.334 0.298 1.00 0.00 H new ATOM 159 N PRO A 11 -13.238 3.397 2.131 1.00 0.00 N ATOM 160 CA PRO A 11 -14.536 2.744 2.126 1.00 0.00 C ATOM 161 C PRO A 11 -14.718 1.803 0.936 1.00 0.00 C ATOM 162 O PRO A 11 -15.845 1.518 0.529 1.00 0.00 O ATOM 163 CB PRO A 11 -15.463 3.944 1.986 1.00 0.00 C ATOM 164 CG PRO A 11 -14.713 4.894 1.097 1.00 0.00 C ATOM 165 CD PRO A 11 -13.242 4.532 1.197 1.00 0.00 C ATOM 0 HA PRO A 11 -14.703 2.117 3.001 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.419 3.659 1.546 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.680 4.394 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -15.060 4.813 0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.878 5.925 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.828 4.257 0.227 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.647 5.365 1.573 1.00 0.00 H new ATOM 173 N GLU A 12 -13.609 1.336 0.367 1.00 0.00 N ATOM 174 CA GLU A 12 -13.666 0.446 -0.790 1.00 0.00 C ATOM 175 C GLU A 12 -12.969 -0.883 -0.517 1.00 0.00 C ATOM 176 O GLU A 12 -11.943 -0.933 0.161 1.00 0.00 O ATOM 177 CB GLU A 12 -13.030 1.123 -2.006 1.00 0.00 C ATOM 178 CG GLU A 12 -13.654 0.709 -3.328 1.00 0.00 C ATOM 179 CD GLU A 12 -13.846 1.878 -4.274 1.00 0.00 C ATOM 180 OE1 GLU A 12 -13.184 2.918 -4.075 1.00 0.00 O ATOM 181 OE2 GLU A 12 -14.659 1.754 -5.214 1.00 0.00 O ATOM 0 H GLU A 12 -12.666 1.557 0.686 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.717 0.238 -0.993 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -13.116 2.204 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.966 0.888 -2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.022 -0.040 -3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.618 0.238 -3.138 1.00 0.00 H new ATOM 188 N SER A 13 -13.536 -1.956 -1.061 1.00 0.00 N ATOM 189 CA SER A 13 -12.977 -3.293 -0.894 1.00 0.00 C ATOM 190 C SER A 13 -12.615 -3.896 -2.250 1.00 0.00 C ATOM 191 O SER A 13 -13.070 -3.422 -3.291 1.00 0.00 O ATOM 192 CB SER A 13 -13.974 -4.198 -0.169 1.00 0.00 C ATOM 193 OG SER A 13 -14.278 -3.694 1.120 1.00 0.00 O ATOM 0 H SER A 13 -14.386 -1.924 -1.624 1.00 0.00 H new ATOM 0 HA SER A 13 -12.070 -3.213 -0.294 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.889 -4.280 -0.756 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.561 -5.203 -0.082 1.00 0.00 H new ATOM 0 HG SER A 13 -14.919 -4.290 1.562 1.00 0.00 H new ATOM 199 N ALA A 14 -11.793 -4.940 -2.231 1.00 0.00 N ATOM 200 CA ALA A 14 -11.370 -5.602 -3.462 1.00 0.00 C ATOM 201 C ALA A 14 -11.974 -6.999 -3.577 1.00 0.00 C ATOM 202 O ALA A 14 -12.335 -7.615 -2.575 1.00 0.00 O ATOM 203 CB ALA A 14 -9.851 -5.674 -3.525 1.00 0.00 C ATOM 0 H ALA A 14 -11.406 -5.346 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.732 -5.012 -4.304 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.548 -6.170 -4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.438 -4.666 -3.502 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.478 -6.238 -2.670 1.00 0.00 H new ATOM 209 N SER A 15 -12.082 -7.490 -4.809 1.00 0.00 N ATOM 210 CA SER A 15 -12.645 -8.813 -5.061 1.00 0.00 C ATOM 211 C SER A 15 -11.549 -9.870 -5.192 1.00 0.00 C ATOM 212 O SER A 15 -11.812 -11.066 -5.065 1.00 0.00 O ATOM 213 CB SER A 15 -13.499 -8.789 -6.330 1.00 0.00 C ATOM 214 OG SER A 15 -12.741 -8.361 -7.448 1.00 0.00 O ATOM 0 H SER A 15 -11.787 -6.991 -5.648 1.00 0.00 H new ATOM 0 HA SER A 15 -13.270 -9.078 -4.208 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.902 -9.784 -6.520 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.350 -8.123 -6.187 1.00 0.00 H new ATOM 0 HG SER A 15 -13.310 -8.356 -8.246 1.00 0.00 H new ATOM 220 N SER A 16 -10.321 -9.426 -5.448 1.00 0.00 N ATOM 221 CA SER A 16 -9.194 -10.341 -5.595 1.00 0.00 C ATOM 222 C SER A 16 -7.937 -9.760 -4.953 1.00 0.00 C ATOM 223 O SER A 16 -7.795 -8.543 -4.839 1.00 0.00 O ATOM 224 CB SER A 16 -8.937 -10.633 -7.075 1.00 0.00 C ATOM 225 OG SER A 16 -9.942 -11.477 -7.609 1.00 0.00 O ATOM 0 H SER A 16 -10.082 -8.440 -5.558 1.00 0.00 H new ATOM 0 HA SER A 16 -9.444 -11.272 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.908 -9.698 -7.634 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.961 -11.105 -7.192 1.00 0.00 H new ATOM 0 HG SER A 16 -9.757 -11.648 -8.556 1.00 0.00 H new ATOM 231 N LEU A 17 -7.023 -10.636 -4.539 1.00 0.00 N ATOM 232 CA LEU A 17 -5.775 -10.205 -3.911 1.00 0.00 C ATOM 233 C LEU A 17 -5.087 -9.145 -4.762 1.00 0.00 C ATOM 234 O LEU A 17 -4.464 -8.218 -4.244 1.00 0.00 O ATOM 235 CB LEU A 17 -4.845 -11.407 -3.710 1.00 0.00 C ATOM 236 CG LEU A 17 -3.421 -11.070 -3.258 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.344 -10.991 -1.740 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.438 -12.102 -3.791 1.00 0.00 C ATOM 0 H LEU A 17 -7.123 -11.647 -4.627 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.007 -9.770 -2.939 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.294 -12.072 -2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.789 -11.961 -4.647 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.152 -10.095 -3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.324 -10.751 -1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.020 -10.215 -1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.632 -11.951 -1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.430 -11.849 -3.461 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.706 -13.089 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.472 -12.109 -4.880 1.00 0.00 H new ATOM 250 N PHE A 18 -5.214 -9.292 -6.072 1.00 0.00 N ATOM 251 CA PHE A 18 -4.620 -8.358 -7.015 1.00 0.00 C ATOM 252 C PHE A 18 -5.337 -7.010 -6.984 1.00 0.00 C ATOM 253 O PHE A 18 -4.721 -5.966 -7.199 1.00 0.00 O ATOM 254 CB PHE A 18 -4.657 -8.940 -8.431 1.00 0.00 C ATOM 255 CG PHE A 18 -3.312 -9.378 -8.935 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.978 -10.722 -8.979 1.00 0.00 C ATOM 257 CD2 PHE A 18 -2.381 -8.446 -9.365 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.741 -11.128 -9.442 1.00 0.00 C ATOM 259 CE2 PHE A 18 -1.142 -8.846 -9.829 1.00 0.00 C ATOM 260 CZ PHE A 18 -0.822 -10.189 -9.868 1.00 0.00 C ATOM 0 H PHE A 18 -5.728 -10.057 -6.509 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.583 -8.197 -6.721 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.337 -9.792 -8.447 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.065 -8.193 -9.112 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.693 -11.461 -8.648 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.626 -7.395 -9.337 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.493 -12.179 -9.471 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.425 -8.109 -10.161 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.145 -10.504 -10.231 1.00 0.00 H new ATOM 270 N ASP A 19 -6.647 -7.042 -6.752 1.00 0.00 N ATOM 271 CA ASP A 19 -7.446 -5.821 -6.739 1.00 0.00 C ATOM 272 C ASP A 19 -6.963 -4.817 -5.693 1.00 0.00 C ATOM 273 O ASP A 19 -6.853 -3.629 -5.995 1.00 0.00 O ATOM 274 CB ASP A 19 -8.918 -6.154 -6.494 1.00 0.00 C ATOM 275 CG ASP A 19 -9.617 -6.644 -7.747 1.00 0.00 C ATOM 276 OD1 ASP A 19 -10.667 -6.070 -8.105 1.00 0.00 O ATOM 277 OD2 ASP A 19 -9.113 -7.602 -8.372 1.00 0.00 O ATOM 0 H ASP A 19 -7.175 -7.896 -6.571 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.330 -5.355 -7.718 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.991 -6.917 -5.719 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.430 -5.268 -6.118 1.00 0.00 H new ATOM 282 N LEU A 20 -6.670 -5.267 -4.470 1.00 0.00 N ATOM 283 CA LEU A 20 -6.204 -4.342 -3.444 1.00 0.00 C ATOM 284 C LEU A 20 -4.797 -3.840 -3.751 1.00 0.00 C ATOM 285 O LEU A 20 -4.499 -2.668 -3.553 1.00 0.00 O ATOM 286 CB LEU A 20 -6.244 -4.985 -2.059 1.00 0.00 C ATOM 287 CG LEU A 20 -6.817 -4.091 -0.955 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.860 -2.948 -0.642 1.00 0.00 C ATOM 289 CD2 LEU A 20 -8.185 -3.552 -1.359 1.00 0.00 C ATOM 0 H LEU A 20 -6.745 -6.240 -4.175 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.882 -3.488 -3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.838 -5.897 -2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.232 -5.280 -1.781 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.939 -4.692 -0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.284 -2.324 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.905 -3.354 -0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.705 -2.347 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.576 -2.919 -0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.090 -2.967 -2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.868 -4.384 -1.530 1.00 0.00 H new ATOM 301 N GLN A 21 -3.934 -4.724 -4.238 1.00 0.00 N ATOM 302 CA GLN A 21 -2.565 -4.335 -4.566 1.00 0.00 C ATOM 303 C GLN A 21 -2.559 -3.202 -5.586 1.00 0.00 C ATOM 304 O GLN A 21 -1.863 -2.202 -5.414 1.00 0.00 O ATOM 305 CB GLN A 21 -1.784 -5.529 -5.118 1.00 0.00 C ATOM 306 CG GLN A 21 -0.320 -5.541 -4.713 1.00 0.00 C ATOM 307 CD GLN A 21 0.382 -6.826 -5.106 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.742 -7.021 -6.266 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.577 -7.713 -4.137 1.00 0.00 N ATOM 0 H GLN A 21 -4.153 -5.705 -4.413 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.084 -3.990 -3.651 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.255 -6.450 -4.774 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.851 -5.524 -6.206 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.189 -4.696 -5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.244 -5.405 -3.634 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.262 -7.510 -3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.042 -8.598 -4.341 1.00 0.00 H new ATOM 318 N ARG A 22 -3.344 -3.365 -6.645 1.00 0.00 N ATOM 319 CA ARG A 22 -3.434 -2.356 -7.692 1.00 0.00 C ATOM 320 C ARG A 22 -4.158 -1.113 -7.183 1.00 0.00 C ATOM 321 O ARG A 22 -3.779 0.013 -7.500 1.00 0.00 O ATOM 322 CB ARG A 22 -4.164 -2.922 -8.912 1.00 0.00 C ATOM 323 CG ARG A 22 -4.023 -2.064 -10.159 1.00 0.00 C ATOM 324 CD ARG A 22 -5.315 -2.026 -10.959 1.00 0.00 C ATOM 325 NE ARG A 22 -5.088 -1.635 -12.348 1.00 0.00 N ATOM 326 CZ ARG A 22 -4.651 -2.467 -13.291 1.00 0.00 C ATOM 327 NH1 ARG A 22 -4.390 -3.735 -12.999 1.00 0.00 N ATOM 328 NH2 ARG A 22 -4.474 -2.029 -14.530 1.00 0.00 N ATOM 0 H ARG A 22 -3.927 -4.187 -6.801 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.422 -2.074 -7.982 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.781 -3.920 -9.123 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.222 -3.030 -8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.740 -1.051 -9.874 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.219 -2.456 -10.782 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.787 -3.008 -10.931 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.009 -1.326 -10.494 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.275 -0.667 -12.611 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.524 -4.077 -12.048 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.055 -4.367 -13.726 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.673 -1.055 -14.760 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.139 -2.666 -15.253 1.00 0.00 H new ATOM 342 N HIS A 23 -5.202 -1.328 -6.391 1.00 0.00 N ATOM 343 CA HIS A 23 -5.982 -0.227 -5.838 1.00 0.00 C ATOM 344 C HIS A 23 -5.171 0.551 -4.803 1.00 0.00 C ATOM 345 O HIS A 23 -5.132 1.777 -4.829 1.00 0.00 O ATOM 346 CB HIS A 23 -7.279 -0.768 -5.216 1.00 0.00 C ATOM 347 CG HIS A 23 -7.800 0.029 -4.057 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.893 0.865 -4.147 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.379 0.102 -2.773 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.121 1.418 -2.969 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.216 0.971 -2.118 1.00 0.00 N ATOM 0 H HIS A 23 -5.528 -2.255 -6.117 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.237 0.460 -6.645 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.048 -0.806 -5.988 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.108 -1.793 -4.887 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.440 1.031 -4.992 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.540 -0.425 -2.343 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.913 2.116 -2.741 1.00 0.00 H new ATOM 359 N LEU A 24 -4.533 -0.169 -3.891 1.00 0.00 N ATOM 360 CA LEU A 24 -3.737 0.459 -2.844 1.00 0.00 C ATOM 361 C LEU A 24 -2.517 1.170 -3.413 1.00 0.00 C ATOM 362 O LEU A 24 -2.199 2.291 -3.022 1.00 0.00 O ATOM 363 CB LEU A 24 -3.298 -0.582 -1.810 1.00 0.00 C ATOM 364 CG LEU A 24 -3.419 -0.138 -0.352 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.662 -1.335 0.556 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.172 0.622 0.080 1.00 0.00 C ATOM 0 H LEU A 24 -4.551 -1.188 -3.854 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.366 1.206 -2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.894 -1.484 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.260 -0.852 -2.007 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.275 0.532 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.745 -0.997 1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.586 -1.833 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.829 -2.033 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.276 0.930 1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.299 -0.023 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.047 1.504 -0.549 1.00 0.00 H new ATOM 378 N LEU A 25 -1.829 0.507 -4.325 1.00 0.00 N ATOM 379 CA LEU A 25 -0.631 1.069 -4.931 1.00 0.00 C ATOM 380 C LEU A 25 -0.952 2.293 -5.790 1.00 0.00 C ATOM 381 O LEU A 25 -0.268 3.312 -5.713 1.00 0.00 O ATOM 382 CB LEU A 25 0.033 -0.010 -5.788 1.00 0.00 C ATOM 383 CG LEU A 25 1.504 0.203 -6.144 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.852 -0.645 -7.352 1.00 0.00 C ATOM 385 CD2 LEU A 25 1.805 1.671 -6.419 1.00 0.00 C ATOM 0 H LEU A 25 -2.078 -0.422 -4.664 1.00 0.00 H new ATOM 0 HA LEU A 25 0.042 1.396 -4.138 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.056 -0.962 -5.265 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.531 -0.102 -6.716 1.00 0.00 H new ATOM 0 HG LEU A 25 2.116 -0.100 -5.294 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.900 -0.497 -7.611 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.680 -1.696 -7.120 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.226 -0.352 -8.195 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.860 1.786 -6.669 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.195 2.017 -7.253 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.576 2.262 -5.532 1.00 0.00 H new ATOM 397 N LYS A 26 -1.983 2.184 -6.617 1.00 0.00 N ATOM 398 CA LYS A 26 -2.374 3.283 -7.496 1.00 0.00 C ATOM 399 C LYS A 26 -3.183 4.360 -6.778 1.00 0.00 C ATOM 400 O LYS A 26 -3.016 5.552 -7.035 1.00 0.00 O ATOM 401 CB LYS A 26 -3.193 2.747 -8.667 1.00 0.00 C ATOM 402 CG LYS A 26 -2.562 1.549 -9.353 1.00 0.00 C ATOM 403 CD LYS A 26 -1.721 1.966 -10.549 1.00 0.00 C ATOM 404 CE LYS A 26 -0.240 1.986 -10.208 1.00 0.00 C ATOM 405 NZ LYS A 26 0.608 2.150 -11.421 1.00 0.00 N ATOM 0 H LYS A 26 -2.564 1.349 -6.699 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.451 3.743 -7.848 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.184 2.469 -8.309 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.330 3.543 -9.398 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.939 1.008 -8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.343 0.863 -9.679 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.896 1.278 -11.376 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.031 2.955 -10.886 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.039 2.800 -9.512 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.028 1.059 -9.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.611 2.159 -11.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.436 1.360 -12.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.371 3.046 -11.892 1.00 0.00 H new ATOM 419 N ASP A 27 -4.098 3.926 -5.922 1.00 0.00 N ATOM 420 CA ASP A 27 -4.987 4.849 -5.214 1.00 0.00 C ATOM 421 C ASP A 27 -4.374 5.459 -3.955 1.00 0.00 C ATOM 422 O ASP A 27 -4.513 6.659 -3.716 1.00 0.00 O ATOM 423 CB ASP A 27 -6.291 4.138 -4.854 1.00 0.00 C ATOM 424 CG ASP A 27 -7.418 5.108 -4.559 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.159 6.137 -3.901 1.00 0.00 O ATOM 426 OD2 ASP A 27 -8.560 4.839 -4.988 1.00 0.00 O ATOM 0 H ASP A 27 -4.247 2.942 -5.698 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.172 5.677 -5.899 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.584 3.485 -5.676 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.126 3.502 -3.984 1.00 0.00 H new ATOM 431 N HIS A 28 -3.734 4.639 -3.131 1.00 0.00 N ATOM 432 CA HIS A 28 -3.155 5.136 -1.882 1.00 0.00 C ATOM 433 C HIS A 28 -1.714 5.613 -2.056 1.00 0.00 C ATOM 434 O HIS A 28 -1.060 5.981 -1.080 1.00 0.00 O ATOM 435 CB HIS A 28 -3.225 4.065 -0.791 1.00 0.00 C ATOM 436 CG HIS A 28 -4.623 3.717 -0.367 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.361 4.480 0.514 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.409 2.665 -0.693 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.538 3.907 0.712 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.588 2.803 -0.011 1.00 0.00 N ATOM 0 H HIS A 28 -3.602 3.641 -3.298 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.750 5.998 -1.580 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.730 3.163 -1.149 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.667 4.410 0.080 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.049 5.350 0.946 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.153 1.862 -1.369 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.323 4.279 1.354 1.00 0.00 H new ATOM 624 N LEU A 40 10.452 4.127 1.302 1.00 0.00 N ATOM 625 CA LEU A 40 8.999 4.209 1.362 1.00 0.00 C ATOM 626 C LEU A 40 8.474 3.482 2.597 1.00 0.00 C ATOM 627 O LEU A 40 8.866 2.350 2.877 1.00 0.00 O ATOM 628 CB LEU A 40 8.384 3.617 0.093 1.00 0.00 C ATOM 629 CG LEU A 40 7.539 4.590 -0.731 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.200 3.989 -2.087 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.271 4.964 0.022 1.00 0.00 C ATOM 0 HA LEU A 40 8.712 5.258 1.432 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.187 3.233 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.763 2.766 0.371 1.00 0.00 H new ATOM 0 HG LEU A 40 8.121 5.497 -0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.599 4.696 -2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.120 3.774 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.638 3.066 -1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.682 5.657 -0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.686 4.066 0.218 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.536 5.438 0.967 1.00 0.00 H new ATOM 643 N ALA A 41 7.600 4.150 3.341 1.00 0.00 N ATOM 644 CA ALA A 41 7.034 3.583 4.559 1.00 0.00 C ATOM 645 C ALA A 41 5.543 3.306 4.418 1.00 0.00 C ATOM 646 O ALA A 41 4.843 3.978 3.660 1.00 0.00 O ATOM 647 CB ALA A 41 7.287 4.513 5.737 1.00 0.00 C ATOM 0 H ALA A 41 7.267 5.089 3.121 1.00 0.00 H new ATOM 0 HA ALA A 41 7.529 2.629 4.739 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.860 4.079 6.641 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.360 4.647 5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.822 5.480 5.544 1.00 0.00 H new ATOM 653 N CYS A 42 5.061 2.315 5.165 1.00 0.00 N ATOM 654 CA CYS A 42 3.650 1.950 5.137 1.00 0.00 C ATOM 655 C CYS A 42 2.809 3.134 5.591 1.00 0.00 C ATOM 656 O CYS A 42 3.216 3.897 6.468 1.00 0.00 O ATOM 657 CB CYS A 42 3.390 0.752 6.050 1.00 0.00 C ATOM 658 SG CYS A 42 2.037 -0.326 5.511 1.00 0.00 S ATOM 0 H CYS A 42 5.629 1.751 5.797 1.00 0.00 H new ATOM 0 HA CYS A 42 3.377 1.677 4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.303 0.160 6.120 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.169 1.117 7.053 1.00 0.00 H new ATOM 0 HG CYS A 42 2.314 -1.558 5.820 1.00 0.00 H new ATOM 663 N ASN A 43 1.654 3.304 4.968 1.00 0.00 N ATOM 664 CA ASN A 43 0.778 4.421 5.286 1.00 0.00 C ATOM 665 C ASN A 43 -0.438 3.979 6.092 1.00 0.00 C ATOM 666 O ASN A 43 -1.533 4.517 5.924 1.00 0.00 O ATOM 667 CB ASN A 43 0.348 5.109 3.992 1.00 0.00 C ATOM 668 CG ASN A 43 1.543 5.482 3.134 1.00 0.00 C ATOM 669 OD1 ASN A 43 1.849 6.661 2.957 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.227 4.475 2.595 1.00 0.00 N ATOM 0 H ASN A 43 1.301 2.683 4.240 1.00 0.00 H new ATOM 0 HA ASN A 43 1.331 5.125 5.908 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.312 4.448 3.430 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.225 6.006 4.229 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.040 4.666 2.009 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.938 3.512 2.768 1.00 0.00 H new ATOM 677 N TRP A 44 -0.236 3.012 6.980 1.00 0.00 N ATOM 678 CA TRP A 44 -1.317 2.522 7.824 1.00 0.00 C ATOM 679 C TRP A 44 -1.313 3.250 9.164 1.00 0.00 C ATOM 680 O TRP A 44 -0.263 3.661 9.657 1.00 0.00 O ATOM 681 CB TRP A 44 -1.200 1.011 8.030 1.00 0.00 C ATOM 682 CG TRP A 44 -2.360 0.250 7.462 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.568 0.025 8.058 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.423 -0.381 6.178 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.375 -0.712 7.225 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.695 -0.973 6.065 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.526 -0.504 5.115 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.090 -1.676 4.929 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.919 -1.201 3.989 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.191 -1.779 3.904 1.00 0.00 C ATOM 0 H TRP A 44 0.663 2.554 7.133 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.264 2.723 7.324 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.279 0.657 7.567 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.122 0.800 9.097 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.848 0.375 9.041 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.326 -1.015 7.436 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.542 -0.062 5.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.071 -2.123 4.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.233 -1.302 3.161 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.468 -2.318 3.010 1.00 0.00 H new ATOM 701 N GLU A 45 -2.498 3.425 9.736 1.00 0.00 N ATOM 702 CA GLU A 45 -2.646 4.126 11.007 1.00 0.00 C ATOM 703 C GLU A 45 -1.717 3.578 12.091 1.00 0.00 C ATOM 704 O GLU A 45 -0.995 4.339 12.736 1.00 0.00 O ATOM 705 CB GLU A 45 -4.098 4.048 11.484 1.00 0.00 C ATOM 706 CG GLU A 45 -4.646 2.632 11.544 1.00 0.00 C ATOM 707 CD GLU A 45 -6.160 2.590 11.484 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.702 2.115 10.463 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.805 3.031 12.459 1.00 0.00 O ATOM 0 H GLU A 45 -3.375 3.089 9.338 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.366 5.165 10.833 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.171 4.498 12.474 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.723 4.642 10.817 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.237 2.053 10.716 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.309 2.155 12.464 1.00 0.00 H new ATOM 716 N ASP A 46 -1.756 2.267 12.314 1.00 0.00 N ATOM 717 CA ASP A 46 -0.932 1.652 13.352 1.00 0.00 C ATOM 718 C ASP A 46 0.314 0.967 12.793 1.00 0.00 C ATOM 719 O ASP A 46 1.310 0.815 13.501 1.00 0.00 O ATOM 720 CB ASP A 46 -1.759 0.640 14.146 1.00 0.00 C ATOM 721 CG ASP A 46 -1.300 0.523 15.586 1.00 0.00 C ATOM 722 OD1 ASP A 46 -1.320 -0.603 16.126 1.00 0.00 O ATOM 723 OD2 ASP A 46 -0.920 1.557 16.174 1.00 0.00 O ATOM 0 H ASP A 46 -2.344 1.614 11.795 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.594 2.458 14.003 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.808 0.935 14.125 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.693 -0.336 13.666 1.00 0.00 H new ATOM 728 N CYS A 47 0.261 0.534 11.539 1.00 0.00 N ATOM 729 CA CYS A 47 1.400 -0.153 10.934 1.00 0.00 C ATOM 730 C CYS A 47 2.618 0.755 10.819 1.00 0.00 C ATOM 731 O CYS A 47 2.506 1.931 10.472 1.00 0.00 O ATOM 732 CB CYS A 47 1.042 -0.703 9.554 1.00 0.00 C ATOM 733 SG CYS A 47 2.181 -1.976 8.967 1.00 0.00 S ATOM 0 H CYS A 47 -0.547 0.643 10.926 1.00 0.00 H new ATOM 0 HA CYS A 47 1.651 -0.981 11.596 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.034 -1.116 9.587 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.027 0.118 8.837 1.00 0.00 H new ATOM 0 HG CYS A 47 1.645 -2.611 7.967 1.00 0.00 H new ATOM 738 N ASP A 48 3.786 0.184 11.099 1.00 0.00 N ATOM 739 CA ASP A 48 5.045 0.914 11.016 1.00 0.00 C ATOM 740 C ASP A 48 5.977 0.245 10.007 1.00 0.00 C ATOM 741 O ASP A 48 7.198 0.384 10.083 1.00 0.00 O ATOM 742 CB ASP A 48 5.716 0.976 12.389 1.00 0.00 C ATOM 743 CG ASP A 48 5.117 2.049 13.277 1.00 0.00 C ATOM 744 OD1 ASP A 48 5.568 3.211 13.190 1.00 0.00 O ATOM 745 OD2 ASP A 48 4.198 1.728 14.058 1.00 0.00 O ATOM 0 H ASP A 48 3.886 -0.789 11.387 1.00 0.00 H new ATOM 0 HA ASP A 48 4.836 1.931 10.683 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.622 0.008 12.880 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.782 1.167 12.261 1.00 0.00 H new ATOM 750 N PHE A 49 5.384 -0.484 9.064 1.00 0.00 N ATOM 751 CA PHE A 49 6.140 -1.184 8.033 1.00 0.00 C ATOM 752 C PHE A 49 6.890 -0.203 7.139 1.00 0.00 C ATOM 753 O PHE A 49 6.391 0.876 6.824 1.00 0.00 O ATOM 754 CB PHE A 49 5.219 -2.070 7.191 1.00 0.00 C ATOM 755 CG PHE A 49 5.831 -2.498 5.887 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.651 -1.740 4.743 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.588 -3.655 5.808 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.210 -2.127 3.544 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.152 -4.047 4.609 1.00 0.00 C ATOM 760 CZ PHE A 49 6.961 -3.281 3.475 1.00 0.00 C ATOM 0 H PHE A 49 4.374 -0.604 8.995 1.00 0.00 H new ATOM 0 HA PHE A 49 6.872 -1.818 8.533 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.953 -2.956 7.767 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.293 -1.531 6.990 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.065 -0.834 4.790 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.739 -4.257 6.692 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.060 -1.526 2.659 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.741 -4.951 4.558 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.399 -3.586 2.536 1.00 0.00 H new ATOM 770 N LEU A 50 8.094 -0.591 6.742 1.00 0.00 N ATOM 771 CA LEU A 50 8.928 0.244 5.886 1.00 0.00 C ATOM 772 C LEU A 50 9.578 -0.583 4.782 1.00 0.00 C ATOM 773 O LEU A 50 9.937 -1.743 4.989 1.00 0.00 O ATOM 774 CB LEU A 50 10.005 0.945 6.717 1.00 0.00 C ATOM 775 CG LEU A 50 10.979 1.815 5.915 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.830 3.279 6.298 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.412 1.351 6.129 1.00 0.00 C ATOM 0 H LEU A 50 8.517 -1.482 7.000 1.00 0.00 H new ATOM 0 HA LEU A 50 8.290 0.996 5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.516 1.569 7.465 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.576 0.189 7.256 1.00 0.00 H new ATOM 0 HG LEU A 50 10.738 1.711 4.857 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.530 3.880 5.718 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.811 3.607 6.091 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.042 3.401 7.360 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.089 1.981 5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.664 1.423 7.187 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.512 0.316 5.802 1.00 0.00 H new ATOM 789 N GLY A 51 9.729 0.023 3.609 1.00 0.00 N ATOM 790 CA GLY A 51 10.337 -0.668 2.486 1.00 0.00 C ATOM 791 C GLY A 51 11.258 0.232 1.686 1.00 0.00 C ATOM 792 O GLY A 51 11.276 1.447 1.885 1.00 0.00 O ATOM 0 H GLY A 51 9.441 0.982 3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.900 -1.526 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.554 -1.055 1.834 1.00 0.00 H new ATOM 796 N ASP A 52 12.027 -0.363 0.781 1.00 0.00 N ATOM 797 CA ASP A 52 12.957 0.396 -0.048 1.00 0.00 C ATOM 798 C ASP A 52 12.242 1.027 -1.238 1.00 0.00 C ATOM 799 O ASP A 52 12.622 2.102 -1.703 1.00 0.00 O ATOM 800 CB ASP A 52 14.089 -0.507 -0.541 1.00 0.00 C ATOM 801 CG ASP A 52 15.295 0.283 -1.012 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.123 1.170 -1.874 1.00 0.00 O ATOM 803 OD2 ASP A 52 16.411 0.014 -0.519 1.00 0.00 O ATOM 0 H ASP A 52 12.025 -1.367 0.603 1.00 0.00 H new ATOM 0 HA ASP A 52 13.377 1.194 0.564 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.390 -1.180 0.262 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.724 -1.129 -1.358 1.00 0.00 H new ATOM 808 N ASP A 53 11.206 0.354 -1.728 1.00 0.00 N ATOM 809 CA ASP A 53 10.441 0.853 -2.866 1.00 0.00 C ATOM 810 C ASP A 53 8.951 0.581 -2.687 1.00 0.00 C ATOM 811 O ASP A 53 8.546 -0.137 -1.773 1.00 0.00 O ATOM 812 CB ASP A 53 10.937 0.207 -4.162 1.00 0.00 C ATOM 813 CG ASP A 53 12.006 1.034 -4.849 1.00 0.00 C ATOM 814 OD1 ASP A 53 13.143 0.537 -4.988 1.00 0.00 O ATOM 815 OD2 ASP A 53 11.705 2.179 -5.248 1.00 0.00 O ATOM 0 H ASP A 53 10.877 -0.537 -1.356 1.00 0.00 H new ATOM 0 HA ASP A 53 10.588 1.931 -2.924 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.334 -0.784 -3.942 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.096 0.070 -4.841 1.00 0.00 H new ATOM 820 N THR A 54 8.140 1.159 -3.568 1.00 0.00 N ATOM 821 CA THR A 54 6.694 0.979 -3.509 1.00 0.00 C ATOM 822 C THR A 54 6.322 -0.490 -3.675 1.00 0.00 C ATOM 823 O THR A 54 5.432 -0.995 -2.991 1.00 0.00 O ATOM 824 CB THR A 54 6.011 1.813 -4.594 1.00 0.00 C ATOM 825 OG1 THR A 54 6.616 3.090 -4.701 1.00 0.00 O ATOM 826 CG2 THR A 54 4.533 2.025 -4.344 1.00 0.00 C ATOM 0 H THR A 54 8.460 1.756 -4.331 1.00 0.00 H new ATOM 0 HA THR A 54 6.351 1.315 -2.530 1.00 0.00 H new ATOM 0 HB THR A 54 6.129 1.242 -5.515 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.166 3.607 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.110 2.624 -5.150 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.028 1.060 -4.306 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.395 2.544 -3.396 1.00 0.00 H new ATOM 834 N ALA A 55 7.009 -1.172 -4.586 1.00 0.00 N ATOM 835 CA ALA A 55 6.747 -2.584 -4.835 1.00 0.00 C ATOM 836 C ALA A 55 6.935 -3.402 -3.562 1.00 0.00 C ATOM 837 O ALA A 55 6.163 -4.317 -3.278 1.00 0.00 O ATOM 838 CB ALA A 55 7.652 -3.105 -5.941 1.00 0.00 C ATOM 0 H ALA A 55 7.749 -0.771 -5.162 1.00 0.00 H new ATOM 0 HA ALA A 55 5.711 -2.688 -5.157 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.444 -4.161 -6.115 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.468 -2.543 -6.857 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.694 -2.985 -5.645 1.00 0.00 H new ATOM 844 N SER A 56 7.961 -3.057 -2.795 1.00 0.00 N ATOM 845 CA SER A 56 8.249 -3.748 -1.544 1.00 0.00 C ATOM 846 C SER A 56 7.067 -3.636 -0.590 1.00 0.00 C ATOM 847 O SER A 56 6.797 -4.551 0.188 1.00 0.00 O ATOM 848 CB SER A 56 9.506 -3.168 -0.893 1.00 0.00 C ATOM 849 OG SER A 56 10.038 -4.060 0.071 1.00 0.00 O ATOM 0 H SER A 56 8.609 -2.301 -3.017 1.00 0.00 H new ATOM 0 HA SER A 56 8.422 -4.801 -1.764 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.255 -2.965 -1.658 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.268 -2.215 -0.420 1.00 0.00 H new ATOM 0 HG SER A 56 10.842 -3.667 0.472 1.00 0.00 H new ATOM 855 N ILE A 57 6.361 -2.511 -0.657 1.00 0.00 N ATOM 856 CA ILE A 57 5.207 -2.292 0.200 1.00 0.00 C ATOM 857 C ILE A 57 4.053 -3.178 -0.232 1.00 0.00 C ATOM 858 O ILE A 57 3.416 -3.823 0.596 1.00 0.00 O ATOM 859 CB ILE A 57 4.744 -0.816 0.188 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.872 0.106 0.647 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.519 -0.624 1.073 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.677 1.545 0.228 1.00 0.00 C ATOM 0 H ILE A 57 6.569 -1.742 -1.294 1.00 0.00 H new ATOM 0 HA ILE A 57 5.513 -2.545 1.215 1.00 0.00 H new ATOM 0 HB ILE A 57 4.475 -0.557 -0.836 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.951 0.059 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.816 -0.258 0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.212 0.422 1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.705 -1.250 0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.762 -0.907 2.097 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.514 2.145 0.586 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.628 1.604 -0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.749 1.926 0.654 1.00 0.00 H new ATOM 874 N VAL A 58 3.791 -3.209 -1.535 1.00 0.00 N ATOM 875 CA VAL A 58 2.703 -4.013 -2.071 1.00 0.00 C ATOM 876 C VAL A 58 2.845 -5.469 -1.645 1.00 0.00 C ATOM 877 O VAL A 58 1.852 -6.152 -1.392 1.00 0.00 O ATOM 878 CB VAL A 58 2.620 -3.906 -3.611 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.684 -2.449 -4.042 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.712 -4.716 -4.305 1.00 0.00 C ATOM 0 H VAL A 58 4.317 -2.687 -2.236 1.00 0.00 H new ATOM 0 HA VAL A 58 1.774 -3.619 -1.660 1.00 0.00 H new ATOM 0 HB VAL A 58 1.663 -4.329 -3.916 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.625 -2.388 -5.129 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.850 -1.902 -3.602 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.623 -2.011 -3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.613 -4.610 -5.385 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.690 -4.350 -3.993 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.614 -5.767 -4.033 1.00 0.00 H new ATOM 890 N ASN A 59 4.084 -5.930 -1.541 1.00 0.00 N ATOM 891 CA ASN A 59 4.350 -7.291 -1.115 1.00 0.00 C ATOM 892 C ASN A 59 3.982 -7.435 0.356 1.00 0.00 C ATOM 893 O ASN A 59 3.389 -8.426 0.769 1.00 0.00 O ATOM 894 CB ASN A 59 5.824 -7.640 -1.339 1.00 0.00 C ATOM 895 CG ASN A 59 6.206 -8.984 -0.751 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.372 -9.967 -1.473 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.347 -9.032 0.568 1.00 0.00 N ATOM 0 H ASN A 59 4.918 -5.380 -1.746 1.00 0.00 H new ATOM 0 HA ASN A 59 3.747 -7.981 -1.705 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.033 -7.644 -2.409 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.448 -6.864 -0.895 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.603 -9.909 1.022 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.200 -8.192 1.128 1.00 0.00 H new ATOM 904 N HIS A 60 4.331 -6.423 1.138 1.00 0.00 N ATOM 905 CA HIS A 60 4.024 -6.419 2.559 1.00 0.00 C ATOM 906 C HIS A 60 2.524 -6.237 2.788 1.00 0.00 C ATOM 907 O HIS A 60 1.933 -6.896 3.641 1.00 0.00 O ATOM 908 CB HIS A 60 4.814 -5.315 3.271 1.00 0.00 C ATOM 909 CG HIS A 60 4.139 -4.785 4.501 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.105 -5.471 5.698 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.403 -3.666 4.692 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.367 -4.799 6.564 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.932 -3.703 5.975 1.00 0.00 N ATOM 0 H HIS A 60 4.827 -5.594 0.811 1.00 0.00 H new ATOM 0 HA HIS A 60 4.318 -7.382 2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.795 -5.702 3.545 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.979 -4.492 2.575 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.575 -6.357 5.885 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.221 -2.888 3.966 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.156 -5.097 7.581 1.00 0.00 H new ATOM 921 N ILE A 61 1.919 -5.322 2.034 1.00 0.00 N ATOM 922 CA ILE A 61 0.495 -5.039 2.172 1.00 0.00 C ATOM 923 C ILE A 61 -0.354 -6.278 1.951 1.00 0.00 C ATOM 924 O ILE A 61 -1.286 -6.540 2.701 1.00 0.00 O ATOM 925 CB ILE A 61 0.019 -3.950 1.193 1.00 0.00 C ATOM 926 CG1 ILE A 61 0.979 -2.753 1.215 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.405 -3.532 1.540 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.331 -1.419 0.893 1.00 0.00 C ATOM 0 H ILE A 61 2.393 -4.765 1.323 1.00 0.00 H new ATOM 0 HA ILE A 61 0.369 -4.685 3.195 1.00 0.00 H new ATOM 0 HB ILE A 61 0.019 -4.351 0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.439 -2.690 2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.782 -2.934 0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.738 -2.761 0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.066 -4.396 1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.431 -3.139 2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.083 -0.631 0.932 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.104 -1.457 -0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.452 -1.210 1.622 1.00 0.00 H new ATOM 940 N ASN A 62 -0.048 -7.030 0.913 1.00 0.00 N ATOM 941 CA ASN A 62 -0.817 -8.228 0.614 1.00 0.00 C ATOM 942 C ASN A 62 -0.645 -9.283 1.712 1.00 0.00 C ATOM 943 O ASN A 62 -1.584 -10.010 2.038 1.00 0.00 O ATOM 944 CB ASN A 62 -0.418 -8.797 -0.757 1.00 0.00 C ATOM 945 CG ASN A 62 0.485 -10.005 -0.639 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.134 -11.109 -1.058 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.655 -9.792 -0.064 1.00 0.00 N ATOM 0 H ASN A 62 0.718 -6.839 0.267 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.871 -7.953 0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.317 -9.071 -1.309 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.088 -8.024 -1.335 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.315 -10.561 0.050 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.898 -8.858 0.266 1.00 0.00 H new ATOM 954 N ALA A 63 0.566 -9.375 2.263 1.00 0.00 N ATOM 955 CA ALA A 63 0.862 -10.355 3.302 1.00 0.00 C ATOM 956 C ALA A 63 0.387 -9.902 4.677 1.00 0.00 C ATOM 957 O ALA A 63 -0.186 -10.683 5.438 1.00 0.00 O ATOM 958 CB ALA A 63 2.355 -10.642 3.334 1.00 0.00 C ATOM 0 H ALA A 63 1.355 -8.782 2.006 1.00 0.00 H new ATOM 0 HA ALA A 63 0.317 -11.266 3.055 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.568 -11.375 4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.670 -11.037 2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.898 -9.721 3.544 1.00 0.00 H new ATOM 964 N GLN A 64 0.653 -8.643 4.996 1.00 0.00 N ATOM 965 CA GLN A 64 0.281 -8.083 6.288 1.00 0.00 C ATOM 966 C GLN A 64 -1.068 -7.375 6.245 1.00 0.00 C ATOM 967 O GLN A 64 -1.688 -7.150 7.284 1.00 0.00 O ATOM 968 CB GLN A 64 1.363 -7.116 6.761 1.00 0.00 C ATOM 969 CG GLN A 64 2.624 -7.814 7.241 1.00 0.00 C ATOM 970 CD GLN A 64 2.431 -8.517 8.570 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.353 -7.877 9.619 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.352 -9.842 8.531 1.00 0.00 N ATOM 0 H GLN A 64 1.127 -7.987 4.375 1.00 0.00 H new ATOM 0 HA GLN A 64 0.189 -8.911 6.991 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.618 -6.440 5.945 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.965 -6.503 7.570 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.940 -8.540 6.492 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.427 -7.083 7.334 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.422 -10.331 7.639 1.00 0.00 H new ATOM 0 HE22 GLN A 64 2.221 -10.371 9.393 1.00 0.00 H new ATOM 981 N HIS A 65 -1.523 -7.021 5.048 1.00 0.00 N ATOM 982 CA HIS A 65 -2.809 -6.334 4.908 1.00 0.00 C ATOM 983 C HIS A 65 -3.673 -7.005 3.845 1.00 0.00 C ATOM 984 O HIS A 65 -4.749 -6.458 3.527 1.00 0.00 O ATOM 985 CB HIS A 65 -2.608 -4.852 4.557 1.00 0.00 C ATOM 986 CG HIS A 65 -1.703 -4.110 5.498 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.086 -3.705 6.761 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.423 -3.694 5.349 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.078 -3.073 7.344 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.059 -3.055 6.505 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.265 -8.072 3.340 1.00 0.00 O ATOM 0 H HIS A 65 -1.032 -7.193 4.171 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.321 -6.399 5.868 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.200 -4.782 3.549 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.580 -4.359 4.543 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.002 -3.867 7.180 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.198 -3.839 4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.088 -2.646 8.336 1.00 0.00 H new