USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=15 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 -166:sc= -0.943 USER MOD Set 1.2: A 47 CYS SG : rot 153:sc= 0.408 USER MOD Set 1.3: A 60 HIS : no HD1:sc= -14.2! C(o=-24!,f=-28!) USER MOD Set 1.4: A 64 GLN : amide:sc= -1.01 X(o=-24,f=-24) USER MOD Set 1.5: A 65 HIS : no HE2:sc= -8.16! X(o=-24!,f=-24) USER MOD Set 2.1: A 5 CYS SG : rot -161:sc= 0.124 USER MOD Set 2.2: A 10 CYS SG : rot 132:sc= 0.315 USER MOD Set 2.3: A 23 HIS :FLIP no HE2:sc= -0.472 X(o=-7.3,f=-7.2) USER MOD Set 2.4: A 28 HIS : no HE2:sc= -7.15! C(o=-7.2!,f=-7.3!) USER MOD Single : A 4 LYS NZ :NH3+ -146:sc= -0.602 (180deg=-0.905) 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 6:sc= 0.0346 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.382 F(o=-1.9,f=-0.38) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -41:sc= 0.113 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.341 F(o=-1.5,f=-0.34) USER MOD Single : A 62 ASN : amide:sc= -3.33! X(o=-3.3!,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -10.161 -6.885 0.654 1.00 0.00 N ATOM 35 CA LYS A 4 -10.737 -5.777 1.413 1.00 0.00 C ATOM 36 C LYS A 4 -9.671 -4.801 1.907 1.00 0.00 C ATOM 37 O LYS A 4 -8.858 -5.153 2.762 1.00 0.00 O ATOM 38 CB LYS A 4 -11.539 -6.315 2.602 1.00 0.00 C ATOM 39 CG LYS A 4 -13.028 -6.018 2.515 1.00 0.00 C ATOM 40 CD LYS A 4 -13.542 -5.349 3.781 1.00 0.00 C ATOM 41 CE LYS A 4 -13.583 -3.837 3.634 1.00 0.00 C ATOM 42 NZ LYS A 4 -12.310 -3.201 4.072 1.00 0.00 N ATOM 0 HA LYS A 4 -11.397 -5.231 0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.395 -7.393 2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.144 -5.883 3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.221 -5.373 1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.575 -6.945 2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.541 -5.721 4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -12.901 -5.617 4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.778 -3.579 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.409 -3.438 4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.514 -2.277 4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.839 -3.812 4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.687 -3.070 3.250 1.00 0.00 H new ATOM 56 N CYS A 5 -9.682 -3.572 1.395 1.00 0.00 N ATOM 57 CA CYS A 5 -8.710 -2.573 1.835 1.00 0.00 C ATOM 58 C CYS A 5 -8.844 -2.379 3.344 1.00 0.00 C ATOM 59 O CYS A 5 -9.935 -2.115 3.849 1.00 0.00 O ATOM 60 CB CYS A 5 -8.941 -1.241 1.108 1.00 0.00 C ATOM 61 SG CYS A 5 -7.577 -0.060 1.260 1.00 0.00 S ATOM 0 H CYS A 5 -10.341 -3.247 0.687 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.704 -2.920 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.114 -1.443 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.849 -0.781 1.498 1.00 0.00 H new ATOM 0 HG CYS A 5 -8.006 1.136 0.984 1.00 0.00 H new ATOM 66 N LYS A 6 -7.738 -2.544 4.064 1.00 0.00 N ATOM 67 CA LYS A 6 -7.752 -2.419 5.519 1.00 0.00 C ATOM 68 C LYS A 6 -7.598 -0.972 5.980 1.00 0.00 C ATOM 69 O LYS A 6 -7.478 -0.710 7.176 1.00 0.00 O ATOM 70 CB LYS A 6 -6.651 -3.285 6.135 1.00 0.00 C ATOM 71 CG LYS A 6 -7.125 -4.119 7.314 1.00 0.00 C ATOM 72 CD LYS A 6 -6.317 -3.824 8.569 1.00 0.00 C ATOM 73 CE LYS A 6 -5.125 -4.759 8.699 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.137 -5.496 9.992 1.00 0.00 N ATOM 0 H LYS A 6 -6.825 -2.764 3.667 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.726 -2.767 5.862 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.250 -3.948 5.369 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.833 -2.642 6.460 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.179 -3.917 7.503 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.043 -5.178 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.969 -2.791 8.544 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.956 -3.924 9.446 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.131 -5.472 7.875 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.202 -4.185 8.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.309 -6.123 10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.106 -4.817 10.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.005 -6.064 10.060 1.00 0.00 H new ATOM 88 N TRP A 7 -7.614 -0.032 5.041 1.00 0.00 N ATOM 89 CA TRP A 7 -7.488 1.375 5.393 1.00 0.00 C ATOM 90 C TRP A 7 -8.796 1.880 5.997 1.00 0.00 C ATOM 91 O TRP A 7 -9.874 1.637 5.453 1.00 0.00 O ATOM 92 CB TRP A 7 -7.106 2.202 4.165 1.00 0.00 C ATOM 93 CG TRP A 7 -5.674 2.025 3.759 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.020 0.844 3.562 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.718 3.061 3.506 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.716 1.081 3.201 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.506 2.434 3.160 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.768 4.457 3.536 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.356 3.156 2.849 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.626 5.172 3.227 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.434 4.521 2.888 1.00 0.00 C ATOM 0 H TRP A 7 -7.712 -0.217 4.043 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.696 1.483 6.134 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.751 1.923 3.332 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.291 3.256 4.372 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.463 -0.135 3.674 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.018 0.366 2.997 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.683 4.969 3.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.436 2.656 2.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.654 6.251 3.247 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.559 5.108 2.653 1.00 0.00 H new ATOM 112 N LYS A 8 -8.699 2.565 7.132 1.00 0.00 N ATOM 113 CA LYS A 8 -9.881 3.080 7.816 1.00 0.00 C ATOM 114 C LYS A 8 -10.470 4.289 7.094 1.00 0.00 C ATOM 115 O LYS A 8 -11.684 4.489 7.095 1.00 0.00 O ATOM 116 CB LYS A 8 -9.539 3.450 9.261 1.00 0.00 C ATOM 117 CG LYS A 8 -8.458 4.513 9.382 1.00 0.00 C ATOM 118 CD LYS A 8 -8.932 5.703 10.202 1.00 0.00 C ATOM 119 CE LYS A 8 -7.815 6.263 11.068 1.00 0.00 C ATOM 120 NZ LYS A 8 -7.729 5.568 12.382 1.00 0.00 N ATOM 0 H LYS A 8 -7.816 2.776 7.597 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.632 2.290 7.813 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.442 3.804 9.759 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.215 2.553 9.789 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.572 4.080 9.846 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.165 4.849 8.388 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.302 6.482 9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.767 5.401 10.834 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.865 6.165 10.543 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.981 7.328 11.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.955 5.979 12.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.627 5.683 12.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.545 4.556 12.228 1.00 0.00 H new ATOM 134 N GLU A 9 -9.608 5.094 6.484 1.00 0.00 N ATOM 135 CA GLU A 9 -10.056 6.282 5.767 1.00 0.00 C ATOM 136 C GLU A 9 -10.422 5.958 4.319 1.00 0.00 C ATOM 137 O GLU A 9 -10.762 6.852 3.544 1.00 0.00 O ATOM 138 CB GLU A 9 -8.969 7.358 5.797 1.00 0.00 C ATOM 139 CG GLU A 9 -9.037 8.256 7.021 1.00 0.00 C ATOM 140 CD GLU A 9 -7.803 9.123 7.176 1.00 0.00 C ATOM 141 OE1 GLU A 9 -6.693 8.635 6.876 1.00 0.00 O ATOM 142 OE2 GLU A 9 -7.946 10.290 7.598 1.00 0.00 O ATOM 0 H GLU A 9 -8.599 4.947 6.471 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.950 6.653 6.268 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.992 6.877 5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.053 7.972 4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.918 8.894 6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.159 7.641 7.912 1.00 0.00 H new ATOM 149 N CYS A 10 -10.343 4.681 3.952 1.00 0.00 N ATOM 150 CA CYS A 10 -10.659 4.261 2.592 1.00 0.00 C ATOM 151 C CYS A 10 -11.966 3.467 2.536 1.00 0.00 C ATOM 152 O CYS A 10 -12.107 2.445 3.207 1.00 0.00 O ATOM 153 CB CYS A 10 -9.517 3.409 2.046 1.00 0.00 C ATOM 154 SG CYS A 10 -9.715 2.912 0.323 1.00 0.00 S ATOM 0 H CYS A 10 -10.064 3.923 4.575 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.785 5.155 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.585 3.965 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.422 2.514 2.661 1.00 0.00 H new ATOM 0 HG CYS A 10 -8.616 3.156 -0.328 1.00 0.00 H new ATOM 159 N PRO A 11 -12.945 3.927 1.731 1.00 0.00 N ATOM 160 CA PRO A 11 -14.235 3.269 1.584 1.00 0.00 C ATOM 161 C PRO A 11 -14.312 2.398 0.330 1.00 0.00 C ATOM 162 O PRO A 11 -15.401 2.091 -0.155 1.00 0.00 O ATOM 163 CB PRO A 11 -15.163 4.468 1.446 1.00 0.00 C ATOM 164 CG PRO A 11 -14.357 5.482 0.689 1.00 0.00 C ATOM 165 CD PRO A 11 -12.894 5.140 0.901 1.00 0.00 C ATOM 0 HA PRO A 11 -14.464 2.590 2.405 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.074 4.205 0.909 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.466 4.850 2.421 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.608 5.459 -0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.572 6.489 1.046 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.383 4.959 -0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.361 5.948 1.402 1.00 0.00 H new ATOM 173 N GLU A 12 -13.153 2.019 -0.204 1.00 0.00 N ATOM 174 CA GLU A 12 -13.100 1.202 -1.414 1.00 0.00 C ATOM 175 C GLU A 12 -12.709 -0.241 -1.107 1.00 0.00 C ATOM 176 O GLU A 12 -11.882 -0.501 -0.233 1.00 0.00 O ATOM 177 CB GLU A 12 -12.112 1.808 -2.414 1.00 0.00 C ATOM 178 CG GLU A 12 -12.662 1.908 -3.827 1.00 0.00 C ATOM 179 CD GLU A 12 -13.284 3.260 -4.116 1.00 0.00 C ATOM 180 OE1 GLU A 12 -13.182 3.727 -5.270 1.00 0.00 O ATOM 181 OE2 GLU A 12 -13.873 3.853 -3.187 1.00 0.00 O ATOM 0 H GLU A 12 -12.241 2.264 0.181 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.100 1.191 -1.848 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.827 2.803 -2.073 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.205 1.204 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -11.859 1.722 -4.540 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -13.409 1.129 -3.978 1.00 0.00 H new ATOM 188 N SER A 13 -13.310 -1.174 -1.842 1.00 0.00 N ATOM 189 CA SER A 13 -13.030 -2.595 -1.665 1.00 0.00 C ATOM 190 C SER A 13 -12.425 -3.189 -2.936 1.00 0.00 C ATOM 191 O SER A 13 -12.510 -2.595 -4.011 1.00 0.00 O ATOM 192 CB SER A 13 -14.309 -3.347 -1.294 1.00 0.00 C ATOM 193 OG SER A 13 -15.336 -3.105 -2.240 1.00 0.00 O ATOM 0 H SER A 13 -13.996 -0.969 -2.568 1.00 0.00 H new ATOM 0 HA SER A 13 -12.309 -2.702 -0.855 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.104 -4.416 -1.241 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.642 -3.037 -0.304 1.00 0.00 H new ATOM 0 HG SER A 13 -16.142 -3.598 -1.981 1.00 0.00 H new ATOM 199 N ALA A 14 -11.813 -4.362 -2.804 1.00 0.00 N ATOM 200 CA ALA A 14 -11.189 -5.036 -3.940 1.00 0.00 C ATOM 201 C ALA A 14 -11.931 -6.319 -4.302 1.00 0.00 C ATOM 202 O ALA A 14 -12.619 -6.909 -3.468 1.00 0.00 O ATOM 203 CB ALA A 14 -9.729 -5.336 -3.635 1.00 0.00 C ATOM 0 H ALA A 14 -11.735 -4.867 -1.921 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.243 -4.367 -4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.275 -5.838 -4.489 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.199 -4.404 -3.438 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.665 -5.981 -2.759 1.00 0.00 H new ATOM 209 N SER A 15 -11.786 -6.746 -5.554 1.00 0.00 N ATOM 210 CA SER A 15 -12.439 -7.960 -6.034 1.00 0.00 C ATOM 211 C SER A 15 -11.517 -9.170 -5.901 1.00 0.00 C ATOM 212 O SER A 15 -11.978 -10.296 -5.722 1.00 0.00 O ATOM 213 CB SER A 15 -12.870 -7.789 -7.492 1.00 0.00 C ATOM 214 OG SER A 15 -14.211 -7.341 -7.579 1.00 0.00 O ATOM 0 H SER A 15 -11.221 -6.268 -6.255 1.00 0.00 H new ATOM 0 HA SER A 15 -13.321 -8.133 -5.418 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.212 -7.075 -7.987 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.765 -8.737 -8.019 1.00 0.00 H new ATOM 0 HG SER A 15 -14.461 -7.238 -8.521 1.00 0.00 H new ATOM 220 N SER A 16 -10.213 -8.929 -5.992 1.00 0.00 N ATOM 221 CA SER A 16 -9.224 -9.997 -5.878 1.00 0.00 C ATOM 222 C SER A 16 -7.999 -9.515 -5.107 1.00 0.00 C ATOM 223 O SER A 16 -7.776 -8.312 -4.976 1.00 0.00 O ATOM 224 CB SER A 16 -8.807 -10.488 -7.266 1.00 0.00 C ATOM 225 OG SER A 16 -9.816 -11.297 -7.846 1.00 0.00 O ATOM 0 H SER A 16 -9.815 -8.002 -6.145 1.00 0.00 H new ATOM 0 HA SER A 16 -9.677 -10.824 -5.332 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.606 -9.633 -7.912 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.880 -11.056 -7.191 1.00 0.00 H new ATOM 0 HG SER A 16 -10.610 -11.291 -7.272 1.00 0.00 H new ATOM 231 N LEU A 17 -7.199 -10.454 -4.604 1.00 0.00 N ATOM 232 CA LEU A 17 -5.993 -10.104 -3.856 1.00 0.00 C ATOM 233 C LEU A 17 -5.153 -9.106 -4.642 1.00 0.00 C ATOM 234 O LEU A 17 -4.475 -8.253 -4.067 1.00 0.00 O ATOM 235 CB LEU A 17 -5.171 -11.360 -3.542 1.00 0.00 C ATOM 236 CG LEU A 17 -3.771 -11.103 -2.981 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.855 -10.588 -1.552 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.932 -12.371 -3.043 1.00 0.00 C ATOM 0 H LEU A 17 -7.363 -11.456 -4.700 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.293 -9.643 -2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.725 -11.967 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.076 -11.949 -4.454 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.289 -10.341 -3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.850 -10.411 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.420 -9.656 -1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.356 -11.328 -0.927 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.939 -12.170 -2.640 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.411 -13.153 -2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.844 -12.699 -4.079 1.00 0.00 H new ATOM 250 N PHE A 18 -5.217 -9.215 -5.962 1.00 0.00 N ATOM 251 CA PHE A 18 -4.481 -8.323 -6.843 1.00 0.00 C ATOM 252 C PHE A 18 -5.074 -6.919 -6.803 1.00 0.00 C ATOM 253 O PHE A 18 -4.355 -5.928 -6.929 1.00 0.00 O ATOM 254 CB PHE A 18 -4.497 -8.857 -8.277 1.00 0.00 C ATOM 255 CG PHE A 18 -3.616 -10.056 -8.480 1.00 0.00 C ATOM 256 CD1 PHE A 18 -4.108 -11.336 -8.278 1.00 0.00 C ATOM 257 CD2 PHE A 18 -2.295 -9.904 -8.872 1.00 0.00 C ATOM 258 CE1 PHE A 18 -3.299 -12.441 -8.463 1.00 0.00 C ATOM 259 CE2 PHE A 18 -1.482 -11.006 -9.059 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.984 -12.276 -8.854 1.00 0.00 C ATOM 0 H PHE A 18 -5.775 -9.917 -6.447 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.449 -8.276 -6.496 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.520 -9.118 -8.548 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.180 -8.064 -8.955 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.135 -11.471 -7.973 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.897 -8.913 -9.033 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.694 -13.433 -8.302 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.455 -10.874 -9.365 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.350 -13.138 -8.999 1.00 0.00 H new ATOM 270 N ASP A 19 -6.395 -6.840 -6.652 1.00 0.00 N ATOM 271 CA ASP A 19 -7.078 -5.553 -6.625 1.00 0.00 C ATOM 272 C ASP A 19 -6.566 -4.666 -5.494 1.00 0.00 C ATOM 273 O ASP A 19 -6.301 -3.486 -5.714 1.00 0.00 O ATOM 274 CB ASP A 19 -8.587 -5.754 -6.486 1.00 0.00 C ATOM 275 CG ASP A 19 -9.221 -6.274 -7.762 1.00 0.00 C ATOM 276 OD1 ASP A 19 -10.046 -5.547 -8.354 1.00 0.00 O ATOM 277 OD2 ASP A 19 -8.892 -7.408 -8.170 1.00 0.00 O ATOM 0 H ASP A 19 -7.008 -7.648 -6.547 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.866 -5.050 -7.569 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.784 -6.454 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.053 -4.808 -6.211 1.00 0.00 H new ATOM 282 N LEU A 20 -6.409 -5.220 -4.289 1.00 0.00 N ATOM 283 CA LEU A 20 -5.911 -4.426 -3.172 1.00 0.00 C ATOM 284 C LEU A 20 -4.481 -3.968 -3.433 1.00 0.00 C ATOM 285 O LEU A 20 -4.148 -2.804 -3.226 1.00 0.00 O ATOM 286 CB LEU A 20 -5.978 -5.215 -1.865 1.00 0.00 C ATOM 287 CG LEU A 20 -6.560 -4.441 -0.680 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.705 -3.222 -0.367 1.00 0.00 C ATOM 289 CD2 LEU A 20 -7.994 -4.028 -0.972 1.00 0.00 C ATOM 0 H LEU A 20 -6.615 -6.194 -4.068 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.550 -3.548 -3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.579 -6.110 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.973 -5.548 -1.606 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.559 -5.092 0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.134 -2.684 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.693 -3.542 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.674 -2.566 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.395 -3.478 -0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.017 -3.392 -1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.600 -4.917 -1.148 1.00 0.00 H new ATOM 301 N GLN A 21 -3.639 -4.886 -3.896 1.00 0.00 N ATOM 302 CA GLN A 21 -2.246 -4.562 -4.186 1.00 0.00 C ATOM 303 C GLN A 21 -2.156 -3.435 -5.208 1.00 0.00 C ATOM 304 O GLN A 21 -1.419 -2.469 -5.017 1.00 0.00 O ATOM 305 CB GLN A 21 -1.506 -5.795 -4.706 1.00 0.00 C ATOM 306 CG GLN A 21 -0.079 -5.904 -4.199 1.00 0.00 C ATOM 307 CD GLN A 21 0.699 -7.016 -4.876 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.350 -6.799 -5.898 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.634 -8.214 -4.308 1.00 0.00 N ATOM 0 H GLN A 21 -3.895 -5.856 -4.078 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.776 -4.232 -3.259 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.056 -6.689 -4.414 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.495 -5.770 -5.796 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.434 -4.956 -4.362 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.092 -6.078 -3.123 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.082 -8.348 -3.461 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.136 -9.001 -4.719 1.00 0.00 H new ATOM 318 N ARG A 22 -2.914 -3.565 -6.291 1.00 0.00 N ATOM 319 CA ARG A 22 -2.923 -2.555 -7.342 1.00 0.00 C ATOM 320 C ARG A 22 -3.645 -1.297 -6.873 1.00 0.00 C ATOM 321 O ARG A 22 -3.263 -0.181 -7.225 1.00 0.00 O ATOM 322 CB ARG A 22 -3.598 -3.106 -8.600 1.00 0.00 C ATOM 323 CG ARG A 22 -3.153 -2.418 -9.881 1.00 0.00 C ATOM 324 CD ARG A 22 -2.847 -3.424 -10.980 1.00 0.00 C ATOM 325 NE ARG A 22 -1.945 -2.874 -11.990 1.00 0.00 N ATOM 326 CZ ARG A 22 -1.250 -3.619 -12.847 1.00 0.00 C ATOM 327 NH1 ARG A 22 -1.348 -4.942 -12.819 1.00 0.00 N ATOM 328 NH2 ARG A 22 -0.455 -3.038 -13.736 1.00 0.00 N ATOM 0 H ARG A 22 -3.530 -4.360 -6.464 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.891 -2.296 -7.577 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.387 -4.172 -8.678 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.678 -3.002 -8.498 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.933 -1.736 -10.218 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.267 -1.815 -9.682 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.399 -4.316 -10.541 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.777 -3.736 -11.456 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.842 -1.861 -12.041 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.958 -5.394 -12.138 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.813 -5.507 -13.478 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.377 -2.021 -13.763 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.078 -3.608 -14.393 1.00 0.00 H new ATOM 342 N HIS A 23 -4.692 -1.487 -6.077 1.00 0.00 N ATOM 343 CA HIS A 23 -5.473 -0.372 -5.556 1.00 0.00 C ATOM 344 C HIS A 23 -4.666 0.432 -4.540 1.00 0.00 C ATOM 345 O HIS A 23 -4.621 1.657 -4.602 1.00 0.00 O ATOM 346 CB HIS A 23 -6.767 -0.894 -4.917 1.00 0.00 C ATOM 347 CG HIS A 23 -7.347 0.005 -3.869 1.00 0.00 C ATOM 348 ND1 HIS A 23 -7.006 0.179 -2.573 1.00 0.00 N flip ATOM 349 CD2 HIS A 23 -8.411 0.850 -4.102 1.00 0.00 C flip ATOM 350 CE1 HIS A 23 -7.860 1.115 -2.050 1.00 0.00 C flip ATOM 351 NE2 HIS A 23 -8.698 1.506 -2.991 1.00 0.00 N flip ATOM 0 H HIS A 23 -5.020 -2.406 -5.778 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.726 0.289 -6.385 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.510 -1.044 -5.701 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.570 -1.870 -4.473 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -6.253 -0.298 -2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.928 0.959 -5.044 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.849 1.474 -1.032 1.00 0.00 H new ATOM 359 N LEU A 24 -4.036 -0.265 -3.604 1.00 0.00 N ATOM 360 CA LEU A 24 -3.243 0.394 -2.574 1.00 0.00 C ATOM 361 C LEU A 24 -2.006 1.051 -3.167 1.00 0.00 C ATOM 362 O LEU A 24 -1.638 2.161 -2.787 1.00 0.00 O ATOM 363 CB LEU A 24 -2.837 -0.608 -1.488 1.00 0.00 C ATOM 364 CG LEU A 24 -3.240 -0.221 -0.064 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.375 -1.459 0.809 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.230 0.750 0.532 1.00 0.00 C ATOM 0 H LEU A 24 -4.058 -1.283 -3.536 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.860 1.173 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.280 -1.575 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.755 -0.737 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.209 0.276 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.662 -1.163 1.818 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.138 -2.116 0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.421 -1.986 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.533 1.014 1.545 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.246 0.281 0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.186 1.651 -0.080 1.00 0.00 H new ATOM 378 N LEU A 25 -1.364 0.353 -4.090 1.00 0.00 N ATOM 379 CA LEU A 25 -0.158 0.862 -4.725 1.00 0.00 C ATOM 380 C LEU A 25 -0.453 2.091 -5.581 1.00 0.00 C ATOM 381 O LEU A 25 0.261 3.089 -5.519 1.00 0.00 O ATOM 382 CB LEU A 25 0.443 -0.254 -5.585 1.00 0.00 C ATOM 383 CG LEU A 25 1.345 0.178 -6.742 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.128 -1.017 -7.239 1.00 0.00 C ATOM 385 CD2 LEU A 25 0.531 0.777 -7.882 1.00 0.00 C ATOM 0 H LEU A 25 -1.657 -0.568 -4.417 1.00 0.00 H new ATOM 0 HA LEU A 25 0.549 1.169 -3.955 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.018 -0.913 -4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.376 -0.846 -5.995 1.00 0.00 H new ATOM 0 HG LEU A 25 2.030 0.945 -6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.772 -0.712 -8.064 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.739 -1.414 -6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.437 -1.787 -7.583 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.200 1.075 -8.690 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.177 0.036 -8.252 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.013 1.650 -7.521 1.00 0.00 H new ATOM 397 N LYS A 26 -1.502 2.006 -6.386 1.00 0.00 N ATOM 398 CA LYS A 26 -1.883 3.107 -7.259 1.00 0.00 C ATOM 399 C LYS A 26 -2.640 4.194 -6.507 1.00 0.00 C ATOM 400 O LYS A 26 -2.453 5.385 -6.757 1.00 0.00 O ATOM 401 CB LYS A 26 -2.738 2.589 -8.417 1.00 0.00 C ATOM 402 CG LYS A 26 -2.683 3.469 -9.656 1.00 0.00 C ATOM 403 CD LYS A 26 -1.290 3.489 -10.266 1.00 0.00 C ATOM 404 CE LYS A 26 -0.847 4.905 -10.601 1.00 0.00 C ATOM 405 NZ LYS A 26 -0.114 4.965 -11.895 1.00 0.00 N ATOM 0 H LYS A 26 -2.105 1.186 -6.453 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.965 3.548 -7.648 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.408 1.584 -8.680 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.773 2.507 -8.085 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.399 3.106 -10.393 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.982 4.484 -9.396 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.581 3.040 -9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.279 2.880 -11.170 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.719 5.557 -10.647 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.208 5.284 -9.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.171 5.947 -12.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.732 4.363 -11.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.732 4.628 -12.660 1.00 0.00 H new ATOM 419 N ASP A 27 -3.527 3.771 -5.617 1.00 0.00 N ATOM 420 CA ASP A 27 -4.358 4.711 -4.857 1.00 0.00 C ATOM 421 C ASP A 27 -3.670 5.271 -3.611 1.00 0.00 C ATOM 422 O ASP A 27 -3.748 6.470 -3.345 1.00 0.00 O ATOM 423 CB ASP A 27 -5.676 4.047 -4.456 1.00 0.00 C ATOM 424 CG ASP A 27 -6.772 5.057 -4.178 1.00 0.00 C ATOM 425 OD1 ASP A 27 -6.831 6.082 -4.889 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.573 4.823 -3.248 1.00 0.00 O ATOM 0 H ASP A 27 -3.694 2.788 -5.400 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.542 5.555 -5.522 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.998 3.376 -5.252 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.516 3.435 -3.568 1.00 0.00 H new ATOM 431 N HIS A 28 -3.035 4.406 -2.828 1.00 0.00 N ATOM 432 CA HIS A 28 -2.388 4.844 -1.592 1.00 0.00 C ATOM 433 C HIS A 28 -0.877 5.025 -1.747 1.00 0.00 C ATOM 434 O HIS A 28 -0.235 5.640 -0.895 1.00 0.00 O ATOM 435 CB HIS A 28 -2.678 3.849 -0.464 1.00 0.00 C ATOM 436 CG HIS A 28 -4.139 3.659 -0.173 1.00 0.00 C ATOM 437 ND1 HIS A 28 -4.887 4.556 0.561 1.00 0.00 N ATOM 438 CD2 HIS A 28 -4.984 2.650 -0.497 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.125 4.103 0.677 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.207 2.948 0.043 1.00 0.00 N ATOM 0 H HIS A 28 -2.953 3.408 -3.022 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.806 5.820 -1.345 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.242 2.884 -0.724 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.179 4.190 0.443 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.540 5.431 0.953 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.738 1.772 -1.075 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -6.931 4.595 1.201 1.00 0.00 H new ATOM 624 N LEU A 40 10.555 3.715 1.248 1.00 0.00 N ATOM 625 CA LEU A 40 9.130 3.926 1.471 1.00 0.00 C ATOM 626 C LEU A 40 8.671 3.226 2.749 1.00 0.00 C ATOM 627 O LEU A 40 9.152 2.146 3.084 1.00 0.00 O ATOM 628 CB LEU A 40 8.329 3.421 0.271 1.00 0.00 C ATOM 629 CG LEU A 40 7.269 4.391 -0.257 1.00 0.00 C ATOM 630 CD1 LEU A 40 6.934 4.077 -1.707 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.017 4.338 0.605 1.00 0.00 C ATOM 0 HA LEU A 40 8.955 4.995 1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.022 3.190 -0.538 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.839 2.487 0.548 1.00 0.00 H new ATOM 0 HG LEU A 40 7.674 5.402 -0.209 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.179 4.776 -2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.833 4.170 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.550 3.060 -1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.276 5.035 0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.608 3.328 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.268 4.614 1.629 1.00 0.00 H new ATOM 643 N ALA A 41 7.745 3.858 3.461 1.00 0.00 N ATOM 644 CA ALA A 41 7.225 3.310 4.710 1.00 0.00 C ATOM 645 C ALA A 41 5.729 3.029 4.621 1.00 0.00 C ATOM 646 O ALA A 41 5.008 3.685 3.869 1.00 0.00 O ATOM 647 CB ALA A 41 7.517 4.260 5.862 1.00 0.00 C ATOM 0 H ALA A 41 7.337 4.754 3.194 1.00 0.00 H new ATOM 0 HA ALA A 41 7.729 2.361 4.893 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.124 3.840 6.788 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.594 4.399 5.955 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.042 5.222 5.670 1.00 0.00 H new ATOM 653 N CYS A 42 5.265 2.053 5.400 1.00 0.00 N ATOM 654 CA CYS A 42 3.851 1.693 5.411 1.00 0.00 C ATOM 655 C CYS A 42 3.024 2.894 5.848 1.00 0.00 C ATOM 656 O CYS A 42 3.453 3.682 6.691 1.00 0.00 O ATOM 657 CB CYS A 42 3.607 0.513 6.354 1.00 0.00 C ATOM 658 SG CYS A 42 2.154 -0.490 5.939 1.00 0.00 S ATOM 0 H CYS A 42 5.847 1.500 6.029 1.00 0.00 H new ATOM 0 HA CYS A 42 3.552 1.396 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.489 -0.128 6.350 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.493 0.893 7.369 1.00 0.00 H new ATOM 0 HG CYS A 42 1.857 -1.260 6.943 1.00 0.00 H new ATOM 663 N ASN A 43 1.860 3.055 5.237 1.00 0.00 N ATOM 664 CA ASN A 43 0.999 4.191 5.528 1.00 0.00 C ATOM 665 C ASN A 43 -0.247 3.790 6.310 1.00 0.00 C ATOM 666 O ASN A 43 -1.321 4.360 6.116 1.00 0.00 O ATOM 667 CB ASN A 43 0.613 4.875 4.216 1.00 0.00 C ATOM 668 CG ASN A 43 1.831 5.169 3.357 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.451 4.120 2.816 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 2.211 6.326 3.178 1.00 0.00 N flip ATOM 0 H ASN A 43 1.490 2.413 4.536 1.00 0.00 H new ATOM 0 HA ASN A 43 1.554 4.884 6.161 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.077 4.238 3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.086 5.805 4.431 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.708 7.101 3.611 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.029 6.510 2.597 1.00 0.00 H new ATOM 677 N TRP A 44 -0.097 2.822 7.208 1.00 0.00 N ATOM 678 CA TRP A 44 -1.214 2.372 8.029 1.00 0.00 C ATOM 679 C TRP A 44 -1.219 3.100 9.370 1.00 0.00 C ATOM 680 O TRP A 44 -0.168 3.477 9.888 1.00 0.00 O ATOM 681 CB TRP A 44 -1.158 0.859 8.236 1.00 0.00 C ATOM 682 CG TRP A 44 -2.307 0.138 7.601 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.555 -0.043 8.124 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.315 -0.495 6.318 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.336 -0.754 7.245 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.597 -1.042 6.129 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.361 -0.652 5.312 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -3.946 -1.735 4.973 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.708 -1.340 4.166 1.00 0.00 C ATOM 690 CH2 TRP A 44 -2.992 -1.873 4.005 1.00 0.00 C ATOM 0 H TRP A 44 0.782 2.337 7.385 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.141 2.609 7.506 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.224 0.476 7.825 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.147 0.644 9.305 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.881 0.320 9.088 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.308 -1.023 7.399 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.368 -0.243 5.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.936 -2.149 4.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.977 -1.469 3.382 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.234 -2.405 3.096 1.00 0.00 H new ATOM 701 N GLU A 45 -2.411 3.314 9.915 1.00 0.00 N ATOM 702 CA GLU A 45 -2.565 4.019 11.184 1.00 0.00 C ATOM 703 C GLU A 45 -1.836 3.321 12.332 1.00 0.00 C ATOM 704 O GLU A 45 -1.168 3.974 13.135 1.00 0.00 O ATOM 705 CB GLU A 45 -4.048 4.163 11.527 1.00 0.00 C ATOM 706 CG GLU A 45 -4.816 2.852 11.473 1.00 0.00 C ATOM 707 CD GLU A 45 -5.106 2.288 12.850 1.00 0.00 C ATOM 708 OE1 GLU A 45 -5.231 1.051 12.970 1.00 0.00 O ATOM 709 OE2 GLU A 45 -5.209 3.083 13.808 1.00 0.00 O ATOM 0 H GLU A 45 -3.289 3.008 9.496 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.114 5.003 11.060 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.141 4.588 12.526 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.505 4.871 10.835 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.756 3.007 10.943 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.243 2.123 10.899 1.00 0.00 H new ATOM 716 N ASP A 46 -1.984 2.003 12.429 1.00 0.00 N ATOM 717 CA ASP A 46 -1.353 1.248 13.510 1.00 0.00 C ATOM 718 C ASP A 46 -0.081 0.533 13.055 1.00 0.00 C ATOM 719 O ASP A 46 0.802 0.256 13.867 1.00 0.00 O ATOM 720 CB ASP A 46 -2.339 0.230 14.083 1.00 0.00 C ATOM 721 CG ASP A 46 -1.982 -0.190 15.496 1.00 0.00 C ATOM 722 OD1 ASP A 46 -0.852 -0.683 15.701 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.831 -0.026 16.397 1.00 0.00 O ATOM 0 H ASP A 46 -2.530 1.438 11.779 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.069 1.965 14.280 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.342 0.657 14.076 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.363 -0.650 13.440 1.00 0.00 H new ATOM 728 N CYS A 47 0.006 0.220 11.769 1.00 0.00 N ATOM 729 CA CYS A 47 1.174 -0.480 11.239 1.00 0.00 C ATOM 730 C CYS A 47 2.393 0.431 11.160 1.00 0.00 C ATOM 731 O CYS A 47 2.290 1.599 10.783 1.00 0.00 O ATOM 732 CB CYS A 47 0.877 -1.060 9.856 1.00 0.00 C ATOM 733 SG CYS A 47 2.071 -2.302 9.315 1.00 0.00 S ATOM 0 H CYS A 47 -0.711 0.437 11.076 1.00 0.00 H new ATOM 0 HA CYS A 47 1.399 -1.292 11.930 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.118 -1.505 9.865 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.856 -0.248 9.129 1.00 0.00 H new ATOM 0 HG CYS A 47 1.499 -3.120 8.482 1.00 0.00 H new ATOM 738 N ASP A 48 3.550 -0.125 11.504 1.00 0.00 N ATOM 739 CA ASP A 48 4.806 0.615 11.462 1.00 0.00 C ATOM 740 C ASP A 48 5.757 -0.019 10.449 1.00 0.00 C ATOM 741 O ASP A 48 6.976 0.102 10.563 1.00 0.00 O ATOM 742 CB ASP A 48 5.458 0.642 12.845 1.00 0.00 C ATOM 743 CG ASP A 48 4.729 1.556 13.810 1.00 0.00 C ATOM 744 OD1 ASP A 48 5.377 2.070 14.746 1.00 0.00 O ATOM 745 OD2 ASP A 48 3.510 1.759 13.630 1.00 0.00 O ATOM 0 H ASP A 48 3.644 -1.091 11.817 1.00 0.00 H new ATOM 0 HA ASP A 48 4.593 1.639 11.156 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.481 -0.369 13.253 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.493 0.970 12.749 1.00 0.00 H new ATOM 750 N PHE A 49 5.181 -0.698 9.461 1.00 0.00 N ATOM 751 CA PHE A 49 5.958 -1.360 8.421 1.00 0.00 C ATOM 752 C PHE A 49 6.740 -0.353 7.589 1.00 0.00 C ATOM 753 O PHE A 49 6.261 0.743 7.307 1.00 0.00 O ATOM 754 CB PHE A 49 5.061 -2.206 7.516 1.00 0.00 C ATOM 755 CG PHE A 49 5.743 -2.642 6.248 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.559 -3.754 6.250 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.574 -1.941 5.064 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.196 -4.168 5.096 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.207 -2.348 3.908 1.00 0.00 C ATOM 760 CZ PHE A 49 7.018 -3.462 3.922 1.00 0.00 C ATOM 0 H PHE A 49 4.172 -0.804 9.360 1.00 0.00 H new ATOM 0 HA PHE A 49 6.669 -2.020 8.919 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.730 -3.088 8.065 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.168 -1.634 7.263 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.702 -4.308 7.166 1.00 0.00 H new ATOM 0 HD2 PHE A 49 4.940 -1.067 5.047 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.831 -5.041 5.112 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.067 -1.794 2.992 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.513 -3.782 3.017 1.00 0.00 H new ATOM 770 N LEU A 50 7.947 -0.740 7.205 1.00 0.00 N ATOM 771 CA LEU A 50 8.810 0.117 6.402 1.00 0.00 C ATOM 772 C LEU A 50 9.550 -0.700 5.346 1.00 0.00 C ATOM 773 O LEU A 50 10.015 -1.807 5.618 1.00 0.00 O ATOM 774 CB LEU A 50 9.806 0.860 7.295 1.00 0.00 C ATOM 775 CG LEU A 50 10.880 1.662 6.551 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.614 3.155 6.675 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.265 1.321 7.080 1.00 0.00 C ATOM 0 H LEU A 50 8.354 -1.646 7.437 1.00 0.00 H new ATOM 0 HA LEU A 50 8.185 0.850 5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.252 1.539 7.943 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.300 0.135 7.942 1.00 0.00 H new ATOM 0 HG LEU A 50 10.840 1.392 5.496 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.387 3.708 6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.639 3.388 6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.625 3.440 7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.014 1.900 6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.318 1.561 8.142 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.457 0.257 6.938 1.00 0.00 H new ATOM 789 N GLY A 51 9.651 -0.148 4.142 1.00 0.00 N ATOM 790 CA GLY A 51 10.332 -0.839 3.062 1.00 0.00 C ATOM 791 C GLY A 51 11.339 0.042 2.348 1.00 0.00 C ATOM 792 O GLY A 51 11.375 1.254 2.560 1.00 0.00 O ATOM 0 H GLY A 51 9.273 0.766 3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.841 -1.716 3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.595 -1.198 2.344 1.00 0.00 H new ATOM 796 N ASP A 52 12.160 -0.568 1.501 1.00 0.00 N ATOM 797 CA ASP A 52 13.173 0.168 0.754 1.00 0.00 C ATOM 798 C ASP A 52 12.592 0.748 -0.532 1.00 0.00 C ATOM 799 O ASP A 52 13.020 1.805 -0.996 1.00 0.00 O ATOM 800 CB ASP A 52 14.357 -0.744 0.427 1.00 0.00 C ATOM 801 CG ASP A 52 15.246 -0.991 1.629 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.854 -2.080 1.705 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.335 -0.096 2.496 1.00 0.00 O ATOM 0 H ASP A 52 12.144 -1.571 1.314 1.00 0.00 H new ATOM 0 HA ASP A 52 13.518 0.993 1.377 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.985 -1.697 0.052 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.947 -0.296 -0.372 1.00 0.00 H new ATOM 808 N ASP A 53 11.616 0.050 -1.104 1.00 0.00 N ATOM 809 CA ASP A 53 10.980 0.497 -2.338 1.00 0.00 C ATOM 810 C ASP A 53 9.470 0.284 -2.283 1.00 0.00 C ATOM 811 O ASP A 53 8.951 -0.308 -1.337 1.00 0.00 O ATOM 812 CB ASP A 53 11.570 -0.247 -3.539 1.00 0.00 C ATOM 813 CG ASP A 53 12.119 0.696 -4.591 1.00 0.00 C ATOM 814 OD1 ASP A 53 11.472 1.731 -4.857 1.00 0.00 O ATOM 815 OD2 ASP A 53 13.196 0.400 -5.151 1.00 0.00 O ATOM 0 H ASP A 53 11.249 -0.826 -0.733 1.00 0.00 H new ATOM 0 HA ASP A 53 11.172 1.564 -2.450 1.00 0.00 H new ATOM 0 HB2 ASP A 53 12.366 -0.909 -3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.801 -0.877 -3.986 1.00 0.00 H new ATOM 820 N THR A 54 8.770 0.770 -3.304 1.00 0.00 N ATOM 821 CA THR A 54 7.320 0.632 -3.372 1.00 0.00 C ATOM 822 C THR A 54 6.921 -0.835 -3.487 1.00 0.00 C ATOM 823 O THR A 54 5.922 -1.264 -2.909 1.00 0.00 O ATOM 824 CB THR A 54 6.765 1.417 -4.561 1.00 0.00 C ATOM 825 OG1 THR A 54 7.222 0.865 -5.783 1.00 0.00 O ATOM 826 CG2 THR A 54 7.152 2.880 -4.547 1.00 0.00 C ATOM 0 H THR A 54 9.184 1.263 -4.095 1.00 0.00 H new ATOM 0 HA THR A 54 6.898 1.036 -2.452 1.00 0.00 H new ATOM 0 HB THR A 54 5.681 1.344 -4.474 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.855 1.380 -6.532 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.725 3.378 -5.418 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.772 3.348 -3.639 1.00 0.00 H new ATOM 0 HG23 THR A 54 8.238 2.969 -4.574 1.00 0.00 H new ATOM 834 N ALA A 55 7.707 -1.600 -4.237 1.00 0.00 N ATOM 835 CA ALA A 55 7.435 -3.019 -4.427 1.00 0.00 C ATOM 836 C ALA A 55 7.513 -3.773 -3.105 1.00 0.00 C ATOM 837 O ALA A 55 6.740 -4.698 -2.860 1.00 0.00 O ATOM 838 CB ALA A 55 8.406 -3.613 -5.436 1.00 0.00 C ATOM 0 H ALA A 55 8.537 -1.261 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 55 6.421 -3.121 -4.814 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.191 -4.673 -5.568 1.00 0.00 H new ATOM 0 HB2 ALA A 55 8.297 -3.099 -6.391 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.427 -3.492 -5.073 1.00 0.00 H new ATOM 844 N SER A 56 8.448 -3.371 -2.255 1.00 0.00 N ATOM 845 CA SER A 56 8.622 -4.007 -0.955 1.00 0.00 C ATOM 846 C SER A 56 7.357 -3.878 -0.115 1.00 0.00 C ATOM 847 O SER A 56 7.026 -4.772 0.664 1.00 0.00 O ATOM 848 CB SER A 56 9.807 -3.387 -0.213 1.00 0.00 C ATOM 849 OG SER A 56 9.458 -2.133 0.346 1.00 0.00 O ATOM 0 H SER A 56 9.098 -2.607 -2.442 1.00 0.00 H new ATOM 0 HA SER A 56 8.822 -5.066 -1.120 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.139 -4.061 0.577 1.00 0.00 H new ATOM 0 HB3 SER A 56 10.645 -3.263 -0.899 1.00 0.00 H new ATOM 0 HG SER A 56 8.914 -1.629 -0.295 1.00 0.00 H new ATOM 855 N ILE A 57 6.648 -2.764 -0.278 1.00 0.00 N ATOM 856 CA ILE A 57 5.419 -2.535 0.468 1.00 0.00 C ATOM 857 C ILE A 57 4.311 -3.442 -0.038 1.00 0.00 C ATOM 858 O ILE A 57 3.601 -4.064 0.747 1.00 0.00 O ATOM 859 CB ILE A 57 4.946 -1.066 0.381 1.00 0.00 C ATOM 860 CG1 ILE A 57 6.015 -0.121 0.927 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.639 -0.880 1.138 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.751 1.331 0.598 1.00 0.00 C ATOM 0 H ILE A 57 6.903 -2.011 -0.917 1.00 0.00 H new ATOM 0 HA ILE A 57 5.640 -2.761 1.511 1.00 0.00 H new ATOM 0 HB ILE A 57 4.777 -0.825 -0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.074 -0.237 2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.985 -0.408 0.522 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.322 0.160 1.066 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.873 -1.524 0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.785 -1.143 2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.547 1.949 1.014 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.720 1.459 -0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.795 1.633 1.026 1.00 0.00 H new ATOM 874 N VAL A 58 4.170 -3.513 -1.357 1.00 0.00 N ATOM 875 CA VAL A 58 3.137 -4.336 -1.965 1.00 0.00 C ATOM 876 C VAL A 58 3.241 -5.780 -1.485 1.00 0.00 C ATOM 877 O VAL A 58 2.230 -6.457 -1.296 1.00 0.00 O ATOM 878 CB VAL A 58 3.195 -4.267 -3.510 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.334 -2.823 -3.969 1.00 0.00 C ATOM 880 CG2 VAL A 58 4.324 -5.120 -4.083 1.00 0.00 C ATOM 0 H VAL A 58 4.758 -3.011 -2.022 1.00 0.00 H new ATOM 0 HA VAL A 58 2.172 -3.938 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 58 2.258 -4.675 -3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.374 -2.790 -5.058 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.478 -2.246 -3.619 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.250 -2.398 -3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.325 -5.040 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 58 5.279 -4.769 -3.692 1.00 0.00 H new ATOM 0 HG23 VAL A 58 4.175 -6.161 -3.796 1.00 0.00 H new ATOM 890 N ASN A 59 4.468 -6.234 -1.260 1.00 0.00 N ATOM 891 CA ASN A 59 4.699 -7.582 -0.767 1.00 0.00 C ATOM 892 C ASN A 59 4.230 -7.683 0.680 1.00 0.00 C ATOM 893 O ASN A 59 3.616 -8.667 1.084 1.00 0.00 O ATOM 894 CB ASN A 59 6.185 -7.937 -0.876 1.00 0.00 C ATOM 895 CG ASN A 59 6.525 -9.253 -0.204 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.583 -9.241 1.122 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.732 -10.269 -0.869 1.00 0.00 N flip ATOM 0 H ASN A 59 5.316 -5.688 -1.411 1.00 0.00 H new ATOM 0 HA ASN A 59 4.133 -8.289 -1.373 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.465 -7.988 -1.928 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.778 -7.141 -0.426 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.677 -10.232 -1.887 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.959 -11.147 -0.402 1.00 0.00 H new ATOM 904 N HIS A 60 4.530 -6.649 1.455 1.00 0.00 N ATOM 905 CA HIS A 60 4.143 -6.600 2.858 1.00 0.00 C ATOM 906 C HIS A 60 2.632 -6.425 3.010 1.00 0.00 C ATOM 907 O HIS A 60 2.002 -7.090 3.829 1.00 0.00 O ATOM 908 CB HIS A 60 4.891 -5.465 3.564 1.00 0.00 C ATOM 909 CG HIS A 60 4.213 -4.962 4.804 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.273 -5.616 6.015 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.423 -3.882 5.002 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.541 -4.962 6.902 1.00 0.00 C ATOM 913 NE2 HIS A 60 3.017 -3.907 6.306 1.00 0.00 N ATOM 0 H HIS A 60 5.043 -5.829 1.133 1.00 0.00 H new ATOM 0 HA HIS A 60 4.413 -7.548 3.323 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.891 -5.811 3.825 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.012 -4.636 2.867 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.161 -3.137 4.265 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.397 -5.243 7.935 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.406 -3.220 6.749 1.00 0.00 H new ATOM 921 N ILE A 61 2.061 -5.512 2.229 1.00 0.00 N ATOM 922 CA ILE A 61 0.629 -5.237 2.295 1.00 0.00 C ATOM 923 C ILE A 61 -0.203 -6.478 2.018 1.00 0.00 C ATOM 924 O ILE A 61 -1.174 -6.750 2.715 1.00 0.00 O ATOM 925 CB ILE A 61 0.210 -4.135 1.307 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.163 -2.936 1.420 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.238 -3.732 1.562 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.538 -1.593 1.087 1.00 0.00 C ATOM 0 H ILE A 61 2.567 -4.951 1.544 1.00 0.00 H new ATOM 0 HA ILE A 61 0.440 -4.899 3.314 1.00 0.00 H new ATOM 0 HB ILE A 61 0.276 -4.514 0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.556 -2.896 2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.012 -3.101 0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.528 -2.951 0.859 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.886 -4.599 1.429 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.337 -3.358 2.581 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.286 -0.807 1.194 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.171 -1.607 0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.292 -1.399 1.766 1.00 0.00 H new ATOM 940 N ASN A 62 0.164 -7.226 0.996 1.00 0.00 N ATOM 941 CA ASN A 62 -0.582 -8.427 0.651 1.00 0.00 C ATOM 942 C ASN A 62 -0.470 -9.480 1.759 1.00 0.00 C ATOM 943 O ASN A 62 -1.432 -10.191 2.050 1.00 0.00 O ATOM 944 CB ASN A 62 -0.094 -8.997 -0.690 1.00 0.00 C ATOM 945 CG ASN A 62 0.771 -10.227 -0.515 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.405 -11.328 -0.925 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.925 -10.035 0.100 1.00 0.00 N ATOM 0 H ASN A 62 0.964 -7.030 0.394 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.633 -8.156 0.549 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -0.955 -9.247 -1.310 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.471 -8.232 -1.223 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.558 -10.820 0.253 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.183 -9.102 0.421 1.00 0.00 H new ATOM 954 N ALA A 63 0.719 -9.593 2.352 1.00 0.00 N ATOM 955 CA ALA A 63 0.959 -10.580 3.402 1.00 0.00 C ATOM 956 C ALA A 63 0.447 -10.131 4.767 1.00 0.00 C ATOM 957 O ALA A 63 -0.177 -10.906 5.491 1.00 0.00 O ATOM 958 CB ALA A 63 2.444 -10.899 3.482 1.00 0.00 C ATOM 0 H ALA A 63 1.528 -9.015 2.123 1.00 0.00 H new ATOM 0 HA ALA A 63 0.398 -11.475 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.616 -11.636 4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.782 -11.301 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.000 -9.989 3.710 1.00 0.00 H new ATOM 964 N GLN A 64 0.732 -8.884 5.122 1.00 0.00 N ATOM 965 CA GLN A 64 0.319 -8.345 6.412 1.00 0.00 C ATOM 966 C GLN A 64 -1.006 -7.596 6.326 1.00 0.00 C ATOM 967 O GLN A 64 -1.655 -7.359 7.344 1.00 0.00 O ATOM 968 CB GLN A 64 1.408 -7.434 6.979 1.00 0.00 C ATOM 969 CG GLN A 64 2.291 -8.128 8.003 1.00 0.00 C ATOM 970 CD GLN A 64 3.759 -8.102 7.629 1.00 0.00 C ATOM 971 OE1 GLN A 64 4.593 -7.587 8.375 1.00 0.00 O ATOM 972 NE2 GLN A 64 4.084 -8.659 6.468 1.00 0.00 N ATOM 0 H GLN A 64 1.247 -8.227 4.535 1.00 0.00 H new ATOM 0 HA GLN A 64 0.170 -9.190 7.084 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.029 -7.067 6.162 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.942 -6.564 7.440 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.160 -7.649 8.973 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.967 -9.163 8.113 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.360 -9.074 5.881 1.00 0.00 H new ATOM 0 HE22 GLN A 64 5.057 -8.672 6.163 1.00 0.00 H new ATOM 981 N HIS A 65 -1.410 -7.221 5.117 1.00 0.00 N ATOM 982 CA HIS A 65 -2.669 -6.496 4.943 1.00 0.00 C ATOM 983 C HIS A 65 -3.546 -7.172 3.892 1.00 0.00 C ATOM 984 O HIS A 65 -4.115 -8.241 4.198 1.00 0.00 O ATOM 985 CB HIS A 65 -2.415 -5.032 4.554 1.00 0.00 C ATOM 986 CG HIS A 65 -1.587 -4.262 5.542 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.105 -3.697 6.690 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.272 -3.940 5.532 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.142 -3.060 7.339 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.021 -3.194 6.654 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.657 -6.628 2.772 1.00 0.00 O ATOM 0 H HIS A 65 -0.896 -7.402 4.255 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.193 -6.513 5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -1.918 -5.008 3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.375 -4.529 4.433 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.077 -3.760 6.991 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.448 -4.220 4.777 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.254 -2.523 8.269 1.00 0.00 H new