USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 464 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 49 MET CE :methyl -156:sc= -2.04 (180deg=-1.23) USER MOD Set 1.2: A 64 CYS SG : rot 180:sc= -3.17 USER MOD Single : A 27 MET CE :methyl -168:sc=-0.000564 (180deg=-0.182) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 162:sc= -0.738 (180deg=-1.33) USER MOD Single : A 34 ASN : amide:sc= -1.99 K(o=-2,f=-4.2!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.484 USER MOD Single : A 41 TYR OH : rot 61:sc= 1.05 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.00358 USER MOD Single : A 46 SER OG : rot 66:sc= 1.45 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 50 GLN : amide:sc= -2.52 K(o=-2.5,f=-4.7!) USER MOD Single : A 51 THR OG1 : rot 72:sc= 1.11 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc=-0.00198 X(o=-0.002,f=0.14) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.623 K(o=-0.62,f=-14!) USER MOD Single : A 77 SER OG : rot 160:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ -150:sc= 1.1 (180deg=-0.63) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -5.227 2.449 -12.730 1.00 0.00 N ATOM 2 CA ASP A 25 -3.868 2.331 -13.321 1.00 0.00 C ATOM 3 C ASP A 25 -2.796 2.836 -12.359 1.00 0.00 C ATOM 4 O ASP A 25 -1.623 2.486 -12.485 1.00 0.00 O ATOM 5 CB ASP A 25 -3.831 3.135 -14.622 1.00 0.00 C ATOM 6 CG ASP A 25 -4.201 2.297 -15.830 1.00 0.00 C ATOM 7 OD1 ASP A 25 -4.106 1.054 -15.741 1.00 0.00 O ATOM 8 OD2 ASP A 25 -4.586 2.882 -16.864 1.00 0.00 O ATOM 0 HA ASP A 25 -3.657 1.280 -13.520 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.517 3.978 -14.544 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.832 3.548 -14.762 1.00 0.00 H new ATOM 15 N VAL A 26 -3.205 3.661 -11.399 1.00 0.00 N ATOM 16 CA VAL A 26 -2.277 4.212 -10.417 1.00 0.00 C ATOM 17 C VAL A 26 -1.511 3.106 -9.699 1.00 0.00 C ATOM 18 O VAL A 26 -2.108 2.211 -9.101 1.00 0.00 O ATOM 19 CB VAL A 26 -3.013 5.072 -9.370 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.020 5.767 -8.450 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.918 6.086 -10.053 1.00 0.00 C ATOM 0 H VAL A 26 -4.172 3.962 -11.281 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.574 4.839 -10.966 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.635 4.415 -8.762 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.561 6.368 -7.719 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.419 5.019 -7.932 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.368 6.412 -9.039 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.429 6.684 -9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.319 6.738 -10.688 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.655 5.563 -10.662 1.00 0.00 H new ATOM 31 N MET A 27 -0.185 3.176 -9.761 1.00 0.00 N ATOM 32 CA MET A 27 0.663 2.182 -9.115 1.00 0.00 C ATOM 33 C MET A 27 0.989 2.598 -7.684 1.00 0.00 C ATOM 34 O MET A 27 1.283 3.763 -7.415 1.00 0.00 O ATOM 35 CB MET A 27 1.952 1.985 -9.914 1.00 0.00 C ATOM 36 CG MET A 27 1.723 1.848 -11.409 1.00 0.00 C ATOM 37 SD MET A 27 0.736 0.399 -11.831 1.00 0.00 S ATOM 38 CE MET A 27 1.909 -0.915 -11.507 1.00 0.00 C ATOM 0 H MET A 27 0.325 3.911 -10.252 1.00 0.00 H new ATOM 0 HA MET A 27 0.120 1.237 -9.083 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.616 2.830 -9.732 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.463 1.094 -9.550 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.224 2.743 -11.780 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.686 1.787 -11.916 1.00 0.00 H new ATOM 0 HE1 MET A 27 1.530 -1.851 -11.918 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.864 -0.674 -11.975 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.049 -1.021 -10.431 1.00 0.00 H new ATOM 48 N TRP A 28 0.924 1.638 -6.768 1.00 0.00 N ATOM 49 CA TRP A 28 1.200 1.901 -5.360 1.00 0.00 C ATOM 50 C TRP A 28 2.247 0.937 -4.812 1.00 0.00 C ATOM 51 O TRP A 28 2.838 0.158 -5.557 1.00 0.00 O ATOM 52 CB TRP A 28 -0.089 1.793 -4.542 1.00 0.00 C ATOM 53 CG TRP A 28 -1.101 2.838 -4.891 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.757 2.978 -6.080 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.571 3.894 -4.046 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.606 4.056 -6.027 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.510 4.636 -4.789 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.292 4.285 -2.733 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.169 5.743 -4.262 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.946 5.386 -2.212 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.875 6.104 -2.976 1.00 0.00 C ATOM 0 H TRP A 28 0.682 0.669 -6.976 1.00 0.00 H new ATOM 0 HA TRP A 28 1.595 2.913 -5.278 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.527 0.807 -4.696 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.154 1.872 -3.482 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.627 2.335 -6.938 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.210 4.373 -6.785 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.578 3.737 -2.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.887 6.297 -4.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.737 5.698 -1.199 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.369 6.960 -2.541 1.00 0.00 H new ATOM 72 N GLU A 29 2.473 1.004 -3.502 1.00 0.00 N ATOM 73 CA GLU A 29 3.441 0.142 -2.832 1.00 0.00 C ATOM 74 C GLU A 29 2.950 -0.189 -1.425 1.00 0.00 C ATOM 75 O GLU A 29 2.088 0.506 -0.893 1.00 0.00 O ATOM 76 CB GLU A 29 4.810 0.827 -2.767 1.00 0.00 C ATOM 77 CG GLU A 29 5.868 0.156 -3.628 1.00 0.00 C ATOM 78 CD GLU A 29 6.982 1.104 -4.032 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.095 2.184 -3.416 1.00 0.00 O ATOM 80 OE2 GLU A 29 7.741 0.764 -4.963 1.00 0.00 O ATOM 0 H GLU A 29 1.993 1.654 -2.879 1.00 0.00 H new ATOM 0 HA GLU A 29 3.544 -0.782 -3.400 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.703 1.865 -3.081 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.151 0.841 -1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.293 -0.687 -3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.398 -0.249 -4.524 1.00 0.00 H new ATOM 87 N TYR A 30 3.491 -1.246 -0.826 1.00 0.00 N ATOM 88 CA TYR A 30 3.082 -1.638 0.521 1.00 0.00 C ATOM 89 C TYR A 30 4.252 -2.204 1.321 1.00 0.00 C ATOM 90 O TYR A 30 5.146 -2.849 0.770 1.00 0.00 O ATOM 91 CB TYR A 30 1.935 -2.657 0.463 1.00 0.00 C ATOM 92 CG TYR A 30 2.360 -4.058 0.075 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.054 -4.868 0.966 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.059 -4.572 -1.180 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.439 -6.149 0.614 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.439 -5.851 -1.537 1.00 0.00 C ATOM 97 CZ TYR A 30 3.128 -6.635 -0.637 1.00 0.00 C ATOM 98 OH TYR A 30 3.508 -7.910 -0.990 1.00 0.00 O ATOM 0 H TYR A 30 4.206 -1.841 -1.245 1.00 0.00 H new ATOM 0 HA TYR A 30 2.731 -0.741 1.031 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.450 -2.695 1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.190 -2.306 -0.251 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.296 -4.491 1.949 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.519 -3.961 -1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.981 -6.765 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.197 -6.235 -2.517 1.00 0.00 H new ATOM 0 HH TYR A 30 3.211 -8.099 -1.905 1.00 0.00 H new ATOM 108 N LYS A 31 4.229 -1.958 2.627 1.00 0.00 N ATOM 109 CA LYS A 31 5.271 -2.440 3.523 1.00 0.00 C ATOM 110 C LYS A 31 4.651 -3.020 4.790 1.00 0.00 C ATOM 111 O LYS A 31 3.949 -2.323 5.523 1.00 0.00 O ATOM 112 CB LYS A 31 6.236 -1.307 3.881 1.00 0.00 C ATOM 113 CG LYS A 31 7.320 -1.712 4.869 1.00 0.00 C ATOM 114 CD LYS A 31 7.972 -0.497 5.507 1.00 0.00 C ATOM 115 CE LYS A 31 8.794 0.289 4.499 1.00 0.00 C ATOM 116 NZ LYS A 31 8.021 1.417 3.912 1.00 0.00 N ATOM 0 H LYS A 31 3.494 -1.424 3.090 1.00 0.00 H new ATOM 0 HA LYS A 31 5.829 -3.225 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.707 -0.942 2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.667 -0.477 4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.889 -2.345 5.645 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.077 -2.306 4.357 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.203 0.148 5.933 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.612 -0.816 6.330 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.690 0.676 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.126 -0.377 3.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.676 2.098 3.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.371 1.052 3.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.475 1.890 4.660 1.00 0.00 H new ATOM 130 N TRP A 32 4.909 -4.300 5.039 1.00 0.00 N ATOM 131 CA TRP A 32 4.371 -4.972 6.215 1.00 0.00 C ATOM 132 C TRP A 32 4.775 -4.242 7.490 1.00 0.00 C ATOM 133 O TRP A 32 3.934 -3.921 8.329 1.00 0.00 O ATOM 134 CB TRP A 32 4.862 -6.419 6.266 1.00 0.00 C ATOM 135 CG TRP A 32 4.407 -7.244 5.102 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.186 -7.745 4.098 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.067 -7.663 4.817 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.413 -8.452 3.210 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.109 -8.416 3.629 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.836 -7.476 5.453 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.968 -8.982 3.065 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.705 -8.038 4.893 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.778 -8.784 3.709 1.00 0.00 C ATOM 0 H TRP A 32 5.487 -4.892 4.442 1.00 0.00 H new ATOM 0 HA TRP A 32 3.283 -4.965 6.143 1.00 0.00 H new ATOM 0 HB2 TRP A 32 5.951 -6.424 6.301 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.511 -6.881 7.189 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.254 -7.606 4.015 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.754 -8.927 2.374 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.770 -6.902 6.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.021 -9.556 2.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.251 -7.900 5.376 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.124 -9.211 3.297 1.00 0.00 H new ATOM 154 N GLU A 33 6.069 -3.985 7.625 1.00 0.00 N ATOM 155 CA GLU A 33 6.593 -3.290 8.795 1.00 0.00 C ATOM 156 C GLU A 33 6.592 -1.780 8.576 1.00 0.00 C ATOM 157 O GLU A 33 6.237 -1.299 7.500 1.00 0.00 O ATOM 158 CB GLU A 33 8.012 -3.774 9.106 1.00 0.00 C ATOM 159 CG GLU A 33 8.186 -4.267 10.533 1.00 0.00 C ATOM 160 CD GLU A 33 9.248 -5.343 10.652 1.00 0.00 C ATOM 161 OE1 GLU A 33 8.982 -6.488 10.233 1.00 0.00 O ATOM 162 OE2 GLU A 33 10.347 -5.040 11.164 1.00 0.00 O ATOM 0 H GLU A 33 6.776 -4.247 6.939 1.00 0.00 H new ATOM 0 HA GLU A 33 5.946 -3.515 9.643 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.272 -4.579 8.418 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.713 -2.960 8.923 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.452 -3.427 11.174 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.236 -4.658 10.897 1.00 0.00 H new ATOM 169 N ASN A 34 6.991 -1.038 9.603 1.00 0.00 N ATOM 170 CA ASN A 34 7.036 0.418 9.522 1.00 0.00 C ATOM 171 C ASN A 34 8.450 0.928 9.778 1.00 0.00 C ATOM 172 O ASN A 34 8.644 1.953 10.430 1.00 0.00 O ATOM 173 CB ASN A 34 6.067 1.038 10.530 1.00 0.00 C ATOM 174 CG ASN A 34 4.665 0.475 10.406 1.00 0.00 C ATOM 175 OD1 ASN A 34 4.185 0.211 9.303 1.00 0.00 O ATOM 176 ND2 ASN A 34 4.000 0.286 11.539 1.00 0.00 N ATOM 0 H ASN A 34 7.288 -1.420 10.501 1.00 0.00 H new ATOM 0 HA ASN A 34 6.736 0.712 8.516 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.437 0.864 11.540 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.036 2.118 10.383 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.053 -0.092 11.517 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.436 0.519 12.431 1.00 0.00 H new ATOM 183 N THR A 35 9.434 0.203 9.258 1.00 0.00 N ATOM 184 CA THR A 35 10.833 0.576 9.430 1.00 0.00 C ATOM 185 C THR A 35 11.410 1.133 8.134 1.00 0.00 C ATOM 186 O THR A 35 10.879 0.890 7.051 1.00 0.00 O ATOM 187 CB THR A 35 11.659 -0.631 9.882 1.00 0.00 C ATOM 188 OG1 THR A 35 12.091 -1.394 8.769 1.00 0.00 O ATOM 189 CG2 THR A 35 10.907 -1.561 10.807 1.00 0.00 C ATOM 0 H THR A 35 9.288 -0.647 8.713 1.00 0.00 H new ATOM 0 HA THR A 35 10.880 1.349 10.197 1.00 0.00 H new ATOM 0 HB THR A 35 12.505 -0.209 10.424 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.618 -2.159 9.081 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.551 -2.394 11.088 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.605 -1.018 11.702 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.022 -1.943 10.298 1.00 0.00 H new ATOM 197 N GLY A 36 12.510 1.869 8.252 1.00 0.00 N ATOM 198 CA GLY A 36 13.149 2.432 7.079 1.00 0.00 C ATOM 199 C GLY A 36 13.934 1.395 6.297 1.00 0.00 C ATOM 200 O GLY A 36 14.461 1.684 5.222 1.00 0.00 O ATOM 0 H GLY A 36 12.969 2.085 9.137 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.391 2.874 6.432 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.818 3.237 7.383 1.00 0.00 H new ATOM 204 N ASP A 37 14.012 0.179 6.838 1.00 0.00 N ATOM 205 CA ASP A 37 14.737 -0.906 6.187 1.00 0.00 C ATOM 206 C ASP A 37 13.778 -1.980 5.683 1.00 0.00 C ATOM 207 O ASP A 37 14.104 -2.728 4.760 1.00 0.00 O ATOM 208 CB ASP A 37 15.746 -1.522 7.158 1.00 0.00 C ATOM 209 CG ASP A 37 16.802 -2.346 6.448 1.00 0.00 C ATOM 210 OD1 ASP A 37 17.050 -2.089 5.250 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.381 -3.248 7.088 1.00 0.00 O ATOM 0 H ASP A 37 13.581 -0.077 7.726 1.00 0.00 H new ATOM 0 HA ASP A 37 15.269 -0.492 5.330 1.00 0.00 H new ATOM 0 HB2 ASP A 37 16.230 -0.728 7.727 1.00 0.00 H new ATOM 0 HB3 ASP A 37 15.219 -2.152 7.875 1.00 0.00 H new ATOM 216 N ALA A 38 12.594 -2.056 6.293 1.00 0.00 N ATOM 217 CA ALA A 38 11.587 -3.043 5.904 1.00 0.00 C ATOM 218 C ALA A 38 11.461 -3.146 4.385 1.00 0.00 C ATOM 219 O ALA A 38 11.684 -2.172 3.667 1.00 0.00 O ATOM 220 CB ALA A 38 10.241 -2.692 6.522 1.00 0.00 C ATOM 0 H ALA A 38 12.309 -1.445 7.059 1.00 0.00 H new ATOM 0 HA ALA A 38 11.910 -4.015 6.278 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.500 -3.434 6.225 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.331 -2.683 7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.927 -1.707 6.176 1.00 0.00 H new ATOM 226 N GLU A 39 11.101 -4.333 3.905 1.00 0.00 N ATOM 227 CA GLU A 39 10.945 -4.567 2.478 1.00 0.00 C ATOM 228 C GLU A 39 9.967 -3.571 1.869 1.00 0.00 C ATOM 229 O GLU A 39 9.074 -3.062 2.547 1.00 0.00 O ATOM 230 CB GLU A 39 10.461 -5.994 2.225 1.00 0.00 C ATOM 231 CG GLU A 39 11.416 -7.059 2.739 1.00 0.00 C ATOM 232 CD GLU A 39 12.792 -6.959 2.110 1.00 0.00 C ATOM 233 OE1 GLU A 39 12.872 -6.887 0.866 1.00 0.00 O ATOM 234 OE2 GLU A 39 13.789 -6.951 2.862 1.00 0.00 O ATOM 0 H GLU A 39 10.912 -5.148 4.488 1.00 0.00 H new ATOM 0 HA GLU A 39 11.917 -4.431 2.004 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.489 -6.129 2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.315 -6.135 1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.508 -6.968 3.821 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.998 -8.045 2.536 1.00 0.00 H new ATOM 241 N LEU A 40 10.148 -3.295 0.588 1.00 0.00 N ATOM 242 CA LEU A 40 9.289 -2.356 -0.122 1.00 0.00 C ATOM 243 C LEU A 40 8.655 -3.003 -1.348 1.00 0.00 C ATOM 244 O LEU A 40 9.209 -2.951 -2.447 1.00 0.00 O ATOM 245 CB LEU A 40 10.089 -1.118 -0.538 1.00 0.00 C ATOM 246 CG LEU A 40 9.422 0.220 -0.216 1.00 0.00 C ATOM 247 CD1 LEU A 40 8.175 0.413 -1.065 1.00 0.00 C ATOM 248 CD2 LEU A 40 9.081 0.300 1.263 1.00 0.00 C ATOM 0 H LEU A 40 10.884 -3.708 0.015 1.00 0.00 H new ATOM 0 HA LEU A 40 8.489 -2.057 0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 40 11.061 -1.150 -0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.273 -1.166 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 40 10.123 1.021 -0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.714 1.370 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.448 0.399 -2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.469 -0.392 -0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.607 1.258 1.476 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.398 -0.508 1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.993 0.208 1.852 1.00 0.00 H new ATOM 260 N TYR A 41 7.484 -3.601 -1.158 1.00 0.00 N ATOM 261 CA TYR A 41 6.769 -4.243 -2.253 1.00 0.00 C ATOM 262 C TYR A 41 5.477 -3.494 -2.551 1.00 0.00 C ATOM 263 O TYR A 41 5.297 -2.360 -2.113 1.00 0.00 O ATOM 264 CB TYR A 41 6.458 -5.704 -1.920 1.00 0.00 C ATOM 265 CG TYR A 41 7.647 -6.483 -1.405 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.848 -6.498 -2.102 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.565 -7.209 -0.222 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.935 -7.212 -1.636 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.648 -7.925 0.251 1.00 0.00 C ATOM 270 CZ TYR A 41 9.830 -7.924 -0.460 1.00 0.00 C ATOM 271 OH TYR A 41 10.910 -8.635 0.007 1.00 0.00 O ATOM 0 H TYR A 41 7.011 -3.654 -0.256 1.00 0.00 H new ATOM 0 HA TYR A 41 7.409 -4.218 -3.135 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.665 -5.735 -1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.074 -6.196 -2.814 1.00 0.00 H new ATOM 0 HD1 TYR A 41 8.934 -5.942 -3.024 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.640 -7.213 0.336 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.862 -7.212 -2.190 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.569 -8.483 1.173 1.00 0.00 H new ATOM 0 HH TYR A 41 11.657 -8.023 0.175 1.00 0.00 H new ATOM 281 N GLY A 42 4.579 -4.132 -3.291 1.00 0.00 N ATOM 282 CA GLY A 42 3.320 -3.509 -3.622 1.00 0.00 C ATOM 283 C GLY A 42 3.322 -2.722 -4.925 1.00 0.00 C ATOM 284 O GLY A 42 2.343 -2.036 -5.208 1.00 0.00 O ATOM 0 H GLY A 42 4.704 -5.072 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.553 -4.281 -3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.037 -2.840 -2.810 1.00 0.00 H new ATOM 288 N PRO A 43 4.384 -2.792 -5.763 1.00 0.00 N ATOM 289 CA PRO A 43 4.414 -2.051 -7.029 1.00 0.00 C ATOM 290 C PRO A 43 3.448 -2.631 -8.056 1.00 0.00 C ATOM 291 O PRO A 43 3.839 -2.968 -9.174 1.00 0.00 O ATOM 292 CB PRO A 43 5.859 -2.202 -7.501 1.00 0.00 C ATOM 293 CG PRO A 43 6.328 -3.471 -6.885 1.00 0.00 C ATOM 294 CD PRO A 43 5.614 -3.585 -5.566 1.00 0.00 C ATOM 0 HA PRO A 43 4.106 -1.013 -6.903 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.918 -2.245 -8.589 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.470 -1.358 -7.182 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.100 -4.323 -7.526 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.409 -3.459 -6.743 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.386 -4.623 -5.322 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.218 -3.191 -4.749 1.00 0.00 H new ATOM 302 N PHE A 44 2.184 -2.737 -7.666 1.00 0.00 N ATOM 303 CA PHE A 44 1.150 -3.270 -8.540 1.00 0.00 C ATOM 304 C PHE A 44 0.051 -2.233 -8.746 1.00 0.00 C ATOM 305 O PHE A 44 -0.023 -1.244 -8.016 1.00 0.00 O ATOM 306 CB PHE A 44 0.564 -4.557 -7.951 1.00 0.00 C ATOM 307 CG PHE A 44 1.590 -5.441 -7.292 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.939 -5.249 -5.964 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.203 -6.464 -7.998 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.879 -6.059 -5.355 1.00 0.00 C ATOM 311 CE2 PHE A 44 3.145 -7.277 -7.393 1.00 0.00 C ATOM 312 CZ PHE A 44 3.482 -7.072 -6.068 1.00 0.00 C ATOM 0 H PHE A 44 1.850 -2.458 -6.743 1.00 0.00 H new ATOM 0 HA PHE A 44 1.596 -3.504 -9.506 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.202 -4.296 -7.220 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.070 -5.118 -8.744 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.471 -4.457 -5.399 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.942 -6.629 -9.033 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.141 -5.898 -4.320 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.616 -8.070 -7.955 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.217 -7.705 -5.593 1.00 0.00 H new ATOM 322 N THR A 45 -0.794 -2.459 -9.742 1.00 0.00 N ATOM 323 CA THR A 45 -1.883 -1.536 -10.041 1.00 0.00 C ATOM 324 C THR A 45 -2.767 -1.322 -8.819 1.00 0.00 C ATOM 325 O THR A 45 -3.002 -2.248 -8.045 1.00 0.00 O ATOM 326 CB THR A 45 -2.722 -2.062 -11.206 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.358 -3.278 -10.857 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.913 -2.309 -12.462 1.00 0.00 C ATOM 0 H THR A 45 -0.748 -3.272 -10.357 1.00 0.00 H new ATOM 0 HA THR A 45 -1.445 -0.578 -10.322 1.00 0.00 H new ATOM 0 HB THR A 45 -3.453 -1.280 -11.412 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.891 -3.597 -11.615 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.568 -2.681 -13.250 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.450 -1.377 -12.786 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.138 -3.047 -12.256 1.00 0.00 H new ATOM 336 N SER A 46 -3.262 -0.095 -8.654 1.00 0.00 N ATOM 337 CA SER A 46 -4.130 0.235 -7.527 1.00 0.00 C ATOM 338 C SER A 46 -5.208 -0.831 -7.362 1.00 0.00 C ATOM 339 O SER A 46 -5.666 -1.107 -6.253 1.00 0.00 O ATOM 340 CB SER A 46 -4.774 1.608 -7.732 1.00 0.00 C ATOM 341 OG SER A 46 -4.579 2.437 -6.598 1.00 0.00 O ATOM 0 H SER A 46 -3.076 0.684 -9.286 1.00 0.00 H new ATOM 0 HA SER A 46 -3.524 0.267 -6.621 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.347 2.086 -8.614 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.841 1.488 -7.920 1.00 0.00 H new ATOM 0 HG SER A 46 -3.625 2.640 -6.502 1.00 0.00 H new ATOM 347 N ALA A 47 -5.594 -1.435 -8.481 1.00 0.00 N ATOM 348 CA ALA A 47 -6.599 -2.483 -8.482 1.00 0.00 C ATOM 349 C ALA A 47 -6.084 -3.716 -7.750 1.00 0.00 C ATOM 350 O ALA A 47 -6.802 -4.328 -6.958 1.00 0.00 O ATOM 351 CB ALA A 47 -6.976 -2.832 -9.913 1.00 0.00 C ATOM 0 H ALA A 47 -5.221 -1.212 -9.404 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.486 -2.123 -7.960 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.730 -3.619 -9.909 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.376 -1.948 -10.410 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.092 -3.180 -10.448 1.00 0.00 H new ATOM 357 N GLN A 48 -4.831 -4.070 -8.019 1.00 0.00 N ATOM 358 CA GLN A 48 -4.208 -5.225 -7.385 1.00 0.00 C ATOM 359 C GLN A 48 -4.044 -4.995 -5.885 1.00 0.00 C ATOM 360 O GLN A 48 -4.009 -5.944 -5.098 1.00 0.00 O ATOM 361 CB GLN A 48 -2.846 -5.503 -8.027 1.00 0.00 C ATOM 362 CG GLN A 48 -2.343 -6.920 -7.802 1.00 0.00 C ATOM 363 CD GLN A 48 -2.930 -7.911 -8.788 1.00 0.00 C ATOM 364 OE1 GLN A 48 -2.807 -7.743 -10.001 1.00 0.00 O ATOM 365 NE2 GLN A 48 -3.572 -8.950 -8.269 1.00 0.00 N ATOM 0 H GLN A 48 -4.227 -3.572 -8.673 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.855 -6.090 -7.531 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.915 -5.317 -9.099 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.115 -4.800 -7.627 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.256 -6.933 -7.883 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.591 -7.233 -6.788 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.649 -9.048 -7.257 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.988 -9.650 -8.882 1.00 0.00 H new ATOM 374 N MET A 49 -3.958 -3.729 -5.496 1.00 0.00 N ATOM 375 CA MET A 49 -3.810 -3.365 -4.092 1.00 0.00 C ATOM 376 C MET A 49 -5.125 -3.555 -3.350 1.00 0.00 C ATOM 377 O MET A 49 -5.175 -4.208 -2.307 1.00 0.00 O ATOM 378 CB MET A 49 -3.342 -1.914 -3.965 1.00 0.00 C ATOM 379 CG MET A 49 -1.837 -1.745 -4.093 1.00 0.00 C ATOM 380 SD MET A 49 -0.923 -2.647 -2.828 1.00 0.00 S ATOM 381 CE MET A 49 -1.908 -2.291 -1.376 1.00 0.00 C ATOM 0 H MET A 49 -3.988 -2.935 -6.135 1.00 0.00 H new ATOM 0 HA MET A 49 -3.060 -4.018 -3.646 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.833 -1.315 -4.732 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.662 -1.521 -3.000 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.520 -2.088 -5.078 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.588 -0.686 -4.029 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.291 -2.394 -0.483 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.291 -1.272 -1.437 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.743 -2.990 -1.322 1.00 0.00 H new ATOM 391 N GLN A 50 -6.194 -2.985 -3.901 1.00 0.00 N ATOM 392 CA GLN A 50 -7.516 -3.096 -3.299 1.00 0.00 C ATOM 393 C GLN A 50 -7.895 -4.563 -3.116 1.00 0.00 C ATOM 394 O GLN A 50 -8.583 -4.924 -2.162 1.00 0.00 O ATOM 395 CB GLN A 50 -8.553 -2.380 -4.174 1.00 0.00 C ATOM 396 CG GLN A 50 -9.999 -2.694 -3.812 1.00 0.00 C ATOM 397 CD GLN A 50 -10.279 -2.547 -2.330 1.00 0.00 C ATOM 398 OE1 GLN A 50 -10.829 -3.448 -1.698 1.00 0.00 O ATOM 399 NE2 GLN A 50 -9.903 -1.406 -1.767 1.00 0.00 N ATOM 0 H GLN A 50 -6.168 -2.442 -4.764 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.497 -2.621 -2.318 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.396 -1.304 -4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.384 -2.653 -5.216 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.660 -2.031 -4.370 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.233 -3.712 -4.122 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.450 -0.685 -2.329 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.067 -1.250 -0.773 1.00 0.00 H new ATOM 408 N THR A 51 -7.431 -5.403 -4.037 1.00 0.00 N ATOM 409 CA THR A 51 -7.711 -6.831 -3.977 1.00 0.00 C ATOM 410 C THR A 51 -7.073 -7.454 -2.741 1.00 0.00 C ATOM 411 O THR A 51 -7.763 -8.027 -1.896 1.00 0.00 O ATOM 412 CB THR A 51 -7.195 -7.526 -5.238 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.703 -6.897 -6.400 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.571 -8.991 -5.309 1.00 0.00 C ATOM 0 H THR A 51 -6.860 -5.118 -4.833 1.00 0.00 H new ATOM 0 HA THR A 51 -8.791 -6.965 -3.915 1.00 0.00 H new ATOM 0 HB THR A 51 -6.109 -7.447 -5.188 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.266 -6.028 -6.519 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.175 -9.424 -6.227 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.153 -9.516 -4.450 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.657 -9.089 -5.301 1.00 0.00 H new ATOM 422 N TRP A 52 -5.750 -7.336 -2.637 1.00 0.00 N ATOM 423 CA TRP A 52 -5.022 -7.885 -1.500 1.00 0.00 C ATOM 424 C TRP A 52 -5.568 -7.334 -0.188 1.00 0.00 C ATOM 425 O TRP A 52 -5.755 -8.071 0.780 1.00 0.00 O ATOM 426 CB TRP A 52 -3.535 -7.559 -1.622 1.00 0.00 C ATOM 427 CG TRP A 52 -2.807 -8.444 -2.585 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.809 -9.809 -2.610 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.967 -8.023 -3.663 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.020 -10.263 -3.640 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.493 -9.184 -4.302 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.572 -6.776 -4.152 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.641 -9.133 -5.403 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.728 -6.726 -5.244 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.270 -7.898 -5.860 1.00 0.00 C ATOM 0 H TRP A 52 -5.164 -6.866 -3.326 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.154 -8.967 -1.501 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.423 -6.522 -1.938 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.071 -7.645 -0.640 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.351 -10.440 -1.921 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.854 -11.242 -3.874 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.920 -5.867 -3.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.286 -10.035 -5.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.416 -5.767 -5.630 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.389 -7.825 -6.713 1.00 0.00 H new ATOM 446 N VAL A 53 -5.821 -6.030 -0.164 1.00 0.00 N ATOM 447 CA VAL A 53 -6.346 -5.374 1.027 1.00 0.00 C ATOM 448 C VAL A 53 -7.713 -5.935 1.403 1.00 0.00 C ATOM 449 O VAL A 53 -7.944 -6.323 2.548 1.00 0.00 O ATOM 450 CB VAL A 53 -6.455 -3.849 0.818 1.00 0.00 C ATOM 451 CG1 VAL A 53 -6.994 -3.167 2.065 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.102 -3.269 0.432 1.00 0.00 C ATOM 0 H VAL A 53 -5.671 -5.406 -0.957 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.647 -5.570 1.840 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.156 -3.665 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.061 -2.093 1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -7.984 -3.560 2.296 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.324 -3.358 2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.195 -2.193 0.288 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.381 -3.468 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.759 -3.731 -0.494 1.00 0.00 H new ATOM 462 N SER A 54 -8.613 -5.978 0.429 1.00 0.00 N ATOM 463 CA SER A 54 -9.958 -6.496 0.653 1.00 0.00 C ATOM 464 C SER A 54 -9.951 -8.021 0.739 1.00 0.00 C ATOM 465 O SER A 54 -10.821 -8.619 1.372 1.00 0.00 O ATOM 466 CB SER A 54 -10.899 -6.037 -0.465 1.00 0.00 C ATOM 467 OG SER A 54 -12.017 -6.901 -0.583 1.00 0.00 O ATOM 0 H SER A 54 -8.437 -5.661 -0.524 1.00 0.00 H new ATOM 0 HA SER A 54 -10.317 -6.101 1.603 1.00 0.00 H new ATOM 0 HB2 SER A 54 -11.241 -5.022 -0.262 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.357 -6.008 -1.410 1.00 0.00 H new ATOM 0 HG SER A 54 -12.601 -6.583 -1.303 1.00 0.00 H new ATOM 473 N GLU A 55 -8.967 -8.644 0.097 1.00 0.00 N ATOM 474 CA GLU A 55 -8.855 -10.099 0.103 1.00 0.00 C ATOM 475 C GLU A 55 -8.582 -10.619 1.511 1.00 0.00 C ATOM 476 O GLU A 55 -8.966 -11.737 1.856 1.00 0.00 O ATOM 477 CB GLU A 55 -7.742 -10.551 -0.845 1.00 0.00 C ATOM 478 CG GLU A 55 -8.197 -10.711 -2.286 1.00 0.00 C ATOM 479 CD GLU A 55 -8.772 -12.085 -2.568 1.00 0.00 C ATOM 480 OE1 GLU A 55 -7.978 -13.037 -2.727 1.00 0.00 O ATOM 481 OE2 GLU A 55 -10.012 -12.209 -2.629 1.00 0.00 O ATOM 0 H GLU A 55 -8.238 -8.166 -0.432 1.00 0.00 H new ATOM 0 HA GLU A 55 -9.804 -10.512 -0.239 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.928 -9.827 -0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.339 -11.501 -0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.948 -9.954 -2.512 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.353 -10.531 -2.952 1.00 0.00 H new ATOM 488 N GLY A 56 -7.914 -9.802 2.320 1.00 0.00 N ATOM 489 CA GLY A 56 -7.603 -10.199 3.682 1.00 0.00 C ATOM 490 C GLY A 56 -6.112 -10.363 3.923 1.00 0.00 C ATOM 491 O GLY A 56 -5.692 -10.700 5.029 1.00 0.00 O ATOM 0 H GLY A 56 -7.583 -8.874 2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -7.998 -9.453 4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.108 -11.139 3.906 1.00 0.00 H new ATOM 495 N TYR A 57 -5.310 -10.123 2.889 1.00 0.00 N ATOM 496 CA TYR A 57 -3.861 -10.249 3.002 1.00 0.00 C ATOM 497 C TYR A 57 -3.315 -9.299 4.064 1.00 0.00 C ATOM 498 O TYR A 57 -2.321 -9.597 4.726 1.00 0.00 O ATOM 499 CB TYR A 57 -3.197 -9.964 1.653 1.00 0.00 C ATOM 500 CG TYR A 57 -2.720 -11.208 0.937 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.611 -12.019 0.246 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.380 -11.571 0.955 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.180 -13.157 -0.409 1.00 0.00 C ATOM 504 CE2 TYR A 57 -0.940 -12.708 0.301 1.00 0.00 C ATOM 505 CZ TYR A 57 -1.843 -13.497 -0.379 1.00 0.00 C ATOM 506 OH TYR A 57 -1.409 -14.629 -1.030 1.00 0.00 O ATOM 0 H TYR A 57 -5.639 -9.841 1.966 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.631 -11.271 3.302 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.905 -9.436 1.014 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.349 -9.297 1.809 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.658 -11.756 0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.670 -10.956 1.488 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -3.886 -13.777 -0.942 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.106 -12.976 0.323 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.441 -14.724 -0.912 1.00 0.00 H new ATOM 516 N PHE A 58 -3.972 -8.154 4.221 1.00 0.00 N ATOM 517 CA PHE A 58 -3.553 -7.160 5.203 1.00 0.00 C ATOM 518 C PHE A 58 -4.635 -6.948 6.259 1.00 0.00 C ATOM 519 O PHE A 58 -5.346 -5.944 6.240 1.00 0.00 O ATOM 520 CB PHE A 58 -3.228 -5.829 4.517 1.00 0.00 C ATOM 521 CG PHE A 58 -2.603 -5.981 3.157 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.703 -7.003 2.901 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.919 -5.101 2.135 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.131 -7.144 1.652 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.349 -5.237 0.884 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.454 -6.261 0.641 1.00 0.00 C ATOM 0 H PHE A 58 -4.797 -7.892 3.681 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.655 -7.534 5.695 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.145 -5.247 4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.553 -5.258 5.155 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.446 -7.697 3.687 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.619 -4.299 2.318 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.431 -7.945 1.466 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.603 -4.543 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.008 -6.370 -0.337 1.00 0.00 H new ATOM 536 N PRO A 59 -4.774 -7.898 7.201 1.00 0.00 N ATOM 537 CA PRO A 59 -5.776 -7.808 8.268 1.00 0.00 C ATOM 538 C PRO A 59 -5.498 -6.656 9.225 1.00 0.00 C ATOM 539 O PRO A 59 -6.419 -6.076 9.801 1.00 0.00 O ATOM 540 CB PRO A 59 -5.649 -9.150 8.997 1.00 0.00 C ATOM 541 CG PRO A 59 -4.273 -9.626 8.684 1.00 0.00 C ATOM 542 CD PRO A 59 -3.968 -9.127 7.301 1.00 0.00 C ATOM 0 HA PRO A 59 -6.774 -7.618 7.872 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.791 -9.031 10.071 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.401 -9.860 8.652 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.553 -9.240 9.406 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.217 -10.714 8.728 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.905 -8.923 7.172 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.248 -9.855 6.539 1.00 0.00 H new ATOM 550 N ASP A 60 -4.221 -6.328 9.389 1.00 0.00 N ATOM 551 CA ASP A 60 -3.817 -5.246 10.275 1.00 0.00 C ATOM 552 C ASP A 60 -3.398 -4.008 9.482 1.00 0.00 C ATOM 553 O ASP A 60 -2.931 -3.024 10.056 1.00 0.00 O ATOM 554 CB ASP A 60 -2.666 -5.705 11.171 1.00 0.00 C ATOM 555 CG ASP A 60 -2.234 -4.637 12.157 1.00 0.00 C ATOM 556 OD1 ASP A 60 -2.936 -4.447 13.172 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.193 -3.990 11.914 1.00 0.00 O ATOM 0 H ASP A 60 -3.448 -6.798 8.918 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.674 -4.979 10.894 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.970 -6.598 11.718 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.816 -5.986 10.549 1.00 0.00 H new ATOM 562 N GLY A 61 -3.559 -4.061 8.161 1.00 0.00 N ATOM 563 CA GLY A 61 -3.183 -2.938 7.325 1.00 0.00 C ATOM 564 C GLY A 61 -1.705 -2.941 6.996 1.00 0.00 C ATOM 565 O GLY A 61 -0.913 -3.588 7.680 1.00 0.00 O ATOM 0 H GLY A 61 -3.943 -4.861 7.658 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.760 -2.966 6.400 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.439 -2.008 7.832 1.00 0.00 H new ATOM 569 N VAL A 62 -1.330 -2.221 5.946 1.00 0.00 N ATOM 570 CA VAL A 62 0.064 -2.149 5.534 1.00 0.00 C ATOM 571 C VAL A 62 0.471 -0.717 5.212 1.00 0.00 C ATOM 572 O VAL A 62 -0.378 0.155 5.026 1.00 0.00 O ATOM 573 CB VAL A 62 0.335 -3.036 4.302 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.377 -4.502 4.696 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.715 -2.798 3.228 1.00 0.00 C ATOM 0 H VAL A 62 -1.971 -1.680 5.366 1.00 0.00 H new ATOM 0 HA VAL A 62 0.658 -2.513 6.373 1.00 0.00 H new ATOM 0 HB VAL A 62 1.308 -2.765 3.893 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.569 -5.111 3.813 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.171 -4.660 5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.579 -4.789 5.133 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.506 -3.433 2.367 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.702 -3.037 3.624 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.691 -1.752 2.921 1.00 0.00 H new ATOM 585 N TYR A 63 1.777 -0.484 5.136 1.00 0.00 N ATOM 586 CA TYR A 63 2.302 0.835 4.827 1.00 0.00 C ATOM 587 C TYR A 63 2.216 1.093 3.328 1.00 0.00 C ATOM 588 O TYR A 63 3.152 0.798 2.583 1.00 0.00 O ATOM 589 CB TYR A 63 3.753 0.938 5.303 1.00 0.00 C ATOM 590 CG TYR A 63 3.949 1.886 6.466 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.009 1.970 7.487 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.076 2.695 6.544 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.188 2.833 8.551 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.261 3.560 7.606 1.00 0.00 C ATOM 595 CZ TYR A 63 4.314 3.625 8.607 1.00 0.00 C ATOM 596 OH TYR A 63 4.496 4.486 9.665 1.00 0.00 O ATOM 0 H TYR A 63 2.491 -1.197 5.285 1.00 0.00 H new ATOM 0 HA TYR A 63 1.707 1.588 5.343 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.102 -0.053 5.592 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.376 1.265 4.471 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.125 1.351 7.448 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.819 2.647 5.762 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.448 2.887 9.336 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.143 4.182 7.652 1.00 0.00 H new ATOM 0 HH TYR A 63 5.341 4.970 9.551 1.00 0.00 H new ATOM 606 N CYS A 64 1.083 1.629 2.887 1.00 0.00 N ATOM 607 CA CYS A 64 0.876 1.905 1.471 1.00 0.00 C ATOM 608 C CYS A 64 1.450 3.259 1.073 1.00 0.00 C ATOM 609 O CYS A 64 1.502 4.189 1.879 1.00 0.00 O ATOM 610 CB CYS A 64 -0.614 1.846 1.125 1.00 0.00 C ATOM 611 SG CYS A 64 -1.151 0.258 0.447 1.00 0.00 S ATOM 0 H CYS A 64 0.297 1.880 3.487 1.00 0.00 H new ATOM 0 HA CYS A 64 1.405 1.136 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.193 2.060 2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.840 2.632 0.404 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.424 0.305 0.188 1.00 0.00 H new ATOM 617 N ARG A 65 1.876 3.359 -0.182 1.00 0.00 N ATOM 618 CA ARG A 65 2.443 4.593 -0.710 1.00 0.00 C ATOM 619 C ARG A 65 2.435 4.570 -2.236 1.00 0.00 C ATOM 620 O ARG A 65 2.492 3.504 -2.849 1.00 0.00 O ATOM 621 CB ARG A 65 3.870 4.790 -0.186 1.00 0.00 C ATOM 622 CG ARG A 65 4.889 3.844 -0.805 1.00 0.00 C ATOM 623 CD ARG A 65 5.987 4.604 -1.533 1.00 0.00 C ATOM 624 NE ARG A 65 6.663 5.559 -0.658 1.00 0.00 N ATOM 625 CZ ARG A 65 7.741 6.254 -1.013 1.00 0.00 C ATOM 626 NH1 ARG A 65 8.269 6.103 -2.221 1.00 0.00 N ATOM 627 NH2 ARG A 65 8.294 7.101 -0.156 1.00 0.00 N ATOM 0 H ARG A 65 1.838 2.594 -0.856 1.00 0.00 H new ATOM 0 HA ARG A 65 1.831 5.430 -0.373 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.179 5.818 -0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 65 3.872 4.654 0.895 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.331 3.223 -0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.387 3.172 -1.501 1.00 0.00 H new ATOM 0 HD2 ARG A 65 6.716 3.897 -1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 65 5.559 5.133 -2.385 1.00 0.00 H new ATOM 0 HE ARG A 65 6.287 5.701 0.279 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.849 5.451 -2.884 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.095 6.639 -2.487 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.893 7.219 0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.120 7.634 -0.427 1.00 0.00 H new ATOM 641 N LYS A 66 2.354 5.747 -2.846 1.00 0.00 N ATOM 642 CA LYS A 66 2.328 5.851 -4.296 1.00 0.00 C ATOM 643 C LYS A 66 3.740 5.839 -4.873 1.00 0.00 C ATOM 644 O LYS A 66 4.654 6.450 -4.319 1.00 0.00 O ATOM 645 CB LYS A 66 1.604 7.131 -4.710 1.00 0.00 C ATOM 646 CG LYS A 66 0.103 6.956 -4.862 1.00 0.00 C ATOM 647 CD LYS A 66 -0.537 8.165 -5.528 1.00 0.00 C ATOM 648 CE LYS A 66 -1.293 9.023 -4.526 1.00 0.00 C ATOM 649 NZ LYS A 66 -0.562 10.281 -4.208 1.00 0.00 N ATOM 0 H LYS A 66 2.305 6.641 -2.357 1.00 0.00 H new ATOM 0 HA LYS A 66 1.793 4.988 -4.692 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.798 7.905 -3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 66 2.018 7.484 -5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.102 6.063 -5.453 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.347 6.799 -3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.234 8.765 -6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.219 7.831 -6.310 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.277 9.266 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.453 8.455 -3.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.111 10.837 -3.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 0.367 10.049 -3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.431 10.836 -5.078 1.00 0.00 H new ATOM 663 N LEU A 67 3.908 5.139 -5.989 1.00 0.00 N ATOM 664 CA LEU A 67 5.208 5.042 -6.644 1.00 0.00 C ATOM 665 C LEU A 67 5.575 6.362 -7.315 1.00 0.00 C ATOM 666 O LEU A 67 6.534 7.025 -6.919 1.00 0.00 O ATOM 667 CB LEU A 67 5.202 3.916 -7.679 1.00 0.00 C ATOM 668 CG LEU A 67 4.412 2.668 -7.280 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.540 1.596 -8.346 1.00 0.00 C ATOM 670 CD2 LEU A 67 4.884 2.140 -5.935 1.00 0.00 C ATOM 0 H LEU A 67 3.160 4.630 -6.460 1.00 0.00 H new ATOM 0 HA LEU A 67 5.955 4.819 -5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.791 4.304 -8.611 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.233 3.625 -7.881 1.00 0.00 H new ATOM 0 HG LEU A 67 3.361 2.943 -7.189 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.972 0.715 -8.046 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.151 1.974 -9.291 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.589 1.327 -8.467 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.309 1.253 -5.670 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.941 1.883 -5.996 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.740 2.906 -5.173 1.00 0.00 H new ATOM 682 N ASP A 68 4.808 6.737 -8.334 1.00 0.00 N ATOM 683 CA ASP A 68 5.053 7.976 -9.062 1.00 0.00 C ATOM 684 C ASP A 68 3.857 8.924 -8.943 1.00 0.00 C ATOM 685 O ASP A 68 2.715 8.515 -9.151 1.00 0.00 O ATOM 686 CB ASP A 68 5.333 7.674 -10.535 1.00 0.00 C ATOM 687 CG ASP A 68 6.086 8.795 -11.223 1.00 0.00 C ATOM 688 OD1 ASP A 68 7.335 8.775 -11.196 1.00 0.00 O ATOM 689 OD2 ASP A 68 5.428 9.694 -11.789 1.00 0.00 O ATOM 0 H ASP A 68 4.011 6.199 -8.674 1.00 0.00 H new ATOM 0 HA ASP A 68 5.924 8.463 -8.623 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.910 6.753 -10.610 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.390 7.502 -11.053 1.00 0.00 H new ATOM 694 N PRO A 69 4.097 10.208 -8.606 1.00 0.00 N ATOM 695 CA PRO A 69 5.440 10.741 -8.349 1.00 0.00 C ATOM 696 C PRO A 69 5.994 10.286 -6.999 1.00 0.00 C ATOM 697 O PRO A 69 5.295 10.338 -5.987 1.00 0.00 O ATOM 698 CB PRO A 69 5.223 12.253 -8.353 1.00 0.00 C ATOM 699 CG PRO A 69 3.812 12.428 -7.911 1.00 0.00 C ATOM 700 CD PRO A 69 3.057 11.243 -8.451 1.00 0.00 C ATOM 0 HA PRO A 69 6.166 10.397 -9.086 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.916 12.755 -7.678 1.00 0.00 H new ATOM 0 HB3 PRO A 69 5.383 12.674 -9.345 1.00 0.00 H new ATOM 0 HG2 PRO A 69 3.746 12.470 -6.824 1.00 0.00 H new ATOM 0 HG3 PRO A 69 3.397 13.361 -8.292 1.00 0.00 H new ATOM 0 HD2 PRO A 69 2.272 10.922 -7.766 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.576 11.474 -9.402 1.00 0.00 H new ATOM 708 N PRO A 70 7.261 9.833 -6.960 1.00 0.00 N ATOM 709 CA PRO A 70 7.893 9.372 -5.719 1.00 0.00 C ATOM 710 C PRO A 70 7.852 10.429 -4.622 1.00 0.00 C ATOM 711 O PRO A 70 8.321 11.552 -4.811 1.00 0.00 O ATOM 712 CB PRO A 70 9.341 9.090 -6.134 1.00 0.00 C ATOM 713 CG PRO A 70 9.281 8.857 -7.604 1.00 0.00 C ATOM 714 CD PRO A 70 8.173 9.734 -8.115 1.00 0.00 C ATOM 0 HA PRO A 70 7.381 8.505 -5.301 1.00 0.00 H new ATOM 0 HB2 PRO A 70 9.992 9.931 -5.894 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.739 8.220 -5.612 1.00 0.00 H new ATOM 0 HG2 PRO A 70 10.229 9.109 -8.078 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.083 7.808 -7.826 1.00 0.00 H new ATOM 0 HD2 PRO A 70 8.543 10.713 -8.421 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.679 9.295 -8.982 1.00 0.00 H new ATOM 722 N GLY A 71 7.290 10.065 -3.474 1.00 0.00 N ATOM 723 CA GLY A 71 7.200 10.993 -2.367 1.00 0.00 C ATOM 724 C GLY A 71 6.097 10.636 -1.390 1.00 0.00 C ATOM 725 O GLY A 71 5.364 11.509 -0.926 1.00 0.00 O ATOM 0 H GLY A 71 6.895 9.142 -3.293 1.00 0.00 H new ATOM 0 HA2 GLY A 71 8.153 11.016 -1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 71 7.026 11.997 -2.754 1.00 0.00 H new ATOM 729 N GLY A 72 5.981 9.350 -1.073 1.00 0.00 N ATOM 730 CA GLY A 72 4.960 8.907 -0.142 1.00 0.00 C ATOM 731 C GLY A 72 5.394 9.057 1.302 1.00 0.00 C ATOM 732 O GLY A 72 6.534 8.746 1.648 1.00 0.00 O ATOM 0 H GLY A 72 6.575 8.608 -1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 72 4.048 9.481 -0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 72 4.719 7.862 -0.340 1.00 0.00 H new ATOM 736 N GLN A 73 4.488 9.538 2.147 1.00 0.00 N ATOM 737 CA GLN A 73 4.793 9.731 3.560 1.00 0.00 C ATOM 738 C GLN A 73 4.000 8.766 4.431 1.00 0.00 C ATOM 739 O GLN A 73 3.147 9.175 5.218 1.00 0.00 O ATOM 740 CB GLN A 73 4.499 11.171 3.977 1.00 0.00 C ATOM 741 CG GLN A 73 5.032 12.210 3.003 1.00 0.00 C ATOM 742 CD GLN A 73 6.508 12.029 2.707 1.00 0.00 C ATOM 743 OE1 GLN A 73 6.900 11.798 1.563 1.00 0.00 O ATOM 744 NE2 GLN A 73 7.335 12.135 3.740 1.00 0.00 N ATOM 0 H GLN A 73 3.539 9.801 1.879 1.00 0.00 H new ATOM 0 HA GLN A 73 5.854 9.528 3.703 1.00 0.00 H new ATOM 0 HB2 GLN A 73 3.421 11.298 4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 73 4.933 11.351 4.960 1.00 0.00 H new ATOM 0 HG2 GLN A 73 4.469 12.152 2.072 1.00 0.00 H new ATOM 0 HG3 GLN A 73 4.867 13.206 3.414 1.00 0.00 H new ATOM 0 HE21 GLN A 73 6.966 12.327 4.671 1.00 0.00 H new ATOM 0 HE22 GLN A 73 8.340 12.024 3.603 1.00 0.00 H new ATOM 753 N PHE A 74 4.301 7.482 4.286 1.00 0.00 N ATOM 754 CA PHE A 74 3.636 6.432 5.057 1.00 0.00 C ATOM 755 C PHE A 74 2.115 6.589 5.028 1.00 0.00 C ATOM 756 O PHE A 74 1.556 7.447 5.710 1.00 0.00 O ATOM 757 CB PHE A 74 4.132 6.446 6.504 1.00 0.00 C ATOM 758 CG PHE A 74 5.624 6.574 6.625 1.00 0.00 C ATOM 759 CD1 PHE A 74 6.466 5.819 5.824 1.00 0.00 C ATOM 760 CD2 PHE A 74 6.185 7.448 7.542 1.00 0.00 C ATOM 761 CE1 PHE A 74 7.839 5.935 5.934 1.00 0.00 C ATOM 762 CE2 PHE A 74 7.556 7.568 7.657 1.00 0.00 C ATOM 763 CZ PHE A 74 8.384 6.810 6.852 1.00 0.00 C ATOM 0 H PHE A 74 5.008 7.138 3.636 1.00 0.00 H new ATOM 0 HA PHE A 74 3.884 5.476 4.596 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.660 7.274 7.033 1.00 0.00 H new ATOM 0 HB3 PHE A 74 3.813 5.528 6.998 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.044 5.132 5.105 1.00 0.00 H new ATOM 0 HD2 PHE A 74 5.542 8.043 8.174 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.484 5.342 5.303 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.980 8.254 8.375 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.456 6.902 6.941 1.00 0.00 H new ATOM 773 N TYR A 75 1.452 5.748 4.241 1.00 0.00 N ATOM 774 CA TYR A 75 -0.001 5.793 4.132 1.00 0.00 C ATOM 775 C TYR A 75 -0.605 4.411 4.362 1.00 0.00 C ATOM 776 O TYR A 75 -0.537 3.542 3.493 1.00 0.00 O ATOM 777 CB TYR A 75 -0.415 6.322 2.755 1.00 0.00 C ATOM 778 CG TYR A 75 -0.992 7.719 2.792 1.00 0.00 C ATOM 779 CD1 TYR A 75 -2.316 7.934 3.153 1.00 0.00 C ATOM 780 CD2 TYR A 75 -0.214 8.822 2.466 1.00 0.00 C ATOM 781 CE1 TYR A 75 -2.848 9.209 3.188 1.00 0.00 C ATOM 782 CE2 TYR A 75 -0.738 10.101 2.498 1.00 0.00 C ATOM 783 CZ TYR A 75 -2.055 10.289 2.860 1.00 0.00 C ATOM 784 OH TYR A 75 -2.581 11.559 2.893 1.00 0.00 O ATOM 0 H TYR A 75 1.897 5.029 3.671 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.378 6.468 4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.453 6.314 2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.151 5.645 2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.940 7.091 3.411 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.818 8.678 2.183 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -3.879 9.359 3.471 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -0.119 10.948 2.241 1.00 0.00 H new ATOM 0 HH TYR A 75 -1.891 12.206 2.636 1.00 0.00 H new ATOM 794 N ASN A 76 -1.197 4.215 5.536 1.00 0.00 N ATOM 795 CA ASN A 76 -1.813 2.936 5.875 1.00 0.00 C ATOM 796 C ASN A 76 -2.878 2.558 4.852 1.00 0.00 C ATOM 797 O ASN A 76 -3.831 3.303 4.629 1.00 0.00 O ATOM 798 CB ASN A 76 -2.432 2.997 7.273 1.00 0.00 C ATOM 799 CG ASN A 76 -2.945 1.647 7.735 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.352 0.815 6.925 1.00 0.00 O ATOM 801 ND2 ASN A 76 -2.929 1.424 9.044 1.00 0.00 N ATOM 0 H ASN A 76 -1.263 4.923 6.267 1.00 0.00 H new ATOM 0 HA ASN A 76 -1.035 2.173 5.863 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.689 3.362 7.981 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.253 3.715 7.274 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -3.263 0.534 9.414 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -2.583 2.143 9.680 1.00 0.00 H new ATOM 808 N SER A 77 -2.708 1.393 4.234 1.00 0.00 N ATOM 809 CA SER A 77 -3.653 0.911 3.231 1.00 0.00 C ATOM 810 C SER A 77 -5.080 0.913 3.773 1.00 0.00 C ATOM 811 O SER A 77 -6.041 1.061 3.018 1.00 0.00 O ATOM 812 CB SER A 77 -3.268 -0.498 2.776 1.00 0.00 C ATOM 813 OG SER A 77 -3.797 -1.481 3.650 1.00 0.00 O ATOM 0 H SER A 77 -1.924 0.765 4.410 1.00 0.00 H new ATOM 0 HA SER A 77 -3.612 1.587 2.377 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.637 -0.670 1.765 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.182 -0.587 2.739 1.00 0.00 H new ATOM 0 HG SER A 77 -3.823 -2.347 3.191 1.00 0.00 H new ATOM 819 N LYS A 78 -5.211 0.748 5.085 1.00 0.00 N ATOM 820 CA LYS A 78 -6.521 0.732 5.726 1.00 0.00 C ATOM 821 C LYS A 78 -7.069 2.149 5.906 1.00 0.00 C ATOM 822 O LYS A 78 -8.200 2.330 6.355 1.00 0.00 O ATOM 823 CB LYS A 78 -6.437 0.026 7.082 1.00 0.00 C ATOM 824 CG LYS A 78 -7.229 -1.271 7.140 1.00 0.00 C ATOM 825 CD LYS A 78 -7.627 -1.620 8.567 1.00 0.00 C ATOM 826 CE LYS A 78 -6.948 -2.897 9.040 1.00 0.00 C ATOM 827 NZ LYS A 78 -7.262 -4.056 8.158 1.00 0.00 N ATOM 0 H LYS A 78 -4.427 0.624 5.725 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.205 0.185 5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.392 -0.185 7.309 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.802 0.700 7.857 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.124 -1.180 6.524 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -6.633 -2.081 6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -7.361 -0.798 9.231 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -8.709 -1.739 8.625 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.869 -2.745 9.068 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -7.265 -3.120 10.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.245 -4.933 8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -8.207 -3.929 7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.554 -4.116 7.398 1.00 0.00 H new ATOM 841 N ARG A 79 -6.264 3.150 5.554 1.00 0.00 N ATOM 842 CA ARG A 79 -6.679 4.543 5.682 1.00 0.00 C ATOM 843 C ARG A 79 -6.710 5.243 4.323 1.00 0.00 C ATOM 844 O ARG A 79 -6.911 6.455 4.248 1.00 0.00 O ATOM 845 CB ARG A 79 -5.739 5.290 6.631 1.00 0.00 C ATOM 846 CG ARG A 79 -6.466 6.144 7.659 1.00 0.00 C ATOM 847 CD ARG A 79 -5.857 5.998 9.045 1.00 0.00 C ATOM 848 NE ARG A 79 -6.878 5.859 10.079 1.00 0.00 N ATOM 849 CZ ARG A 79 -6.610 5.588 11.354 1.00 0.00 C ATOM 850 NH1 ARG A 79 -5.356 5.425 11.756 1.00 0.00 N ATOM 851 NH2 ARG A 79 -7.600 5.479 12.231 1.00 0.00 N ATOM 0 H ARG A 79 -5.324 3.022 5.179 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.689 4.553 6.092 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.110 4.567 7.151 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.075 5.927 6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.430 7.190 7.354 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -7.517 5.858 7.692 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -5.202 5.127 9.063 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -5.237 6.868 9.262 1.00 0.00 H new ATOM 0 HE ARG A 79 -7.854 5.977 9.808 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -4.591 5.507 11.086 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -5.157 5.217 12.735 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -8.566 5.603 11.928 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -7.395 5.271 13.208 1.00 0.00 H new ATOM 865 N ILE A 80 -6.512 4.478 3.252 1.00 0.00 N ATOM 866 CA ILE A 80 -6.520 5.035 1.906 1.00 0.00 C ATOM 867 C ILE A 80 -7.841 4.745 1.199 1.00 0.00 C ATOM 868 O ILE A 80 -8.514 3.759 1.500 1.00 0.00 O ATOM 869 CB ILE A 80 -5.361 4.473 1.063 1.00 0.00 C ATOM 870 CG1 ILE A 80 -4.023 4.825 1.713 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.419 5.010 -0.363 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.827 4.333 0.934 1.00 0.00 C ATOM 0 H ILE A 80 -6.345 3.473 3.292 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.397 6.113 2.006 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.458 3.388 1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.955 5.907 1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.993 4.400 2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.591 4.600 -0.940 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.362 4.718 -0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.345 6.097 -0.346 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.912 4.618 1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.871 3.247 0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.833 4.778 -0.061 1.00 0.00 H new ATOM 884 N ASP A 81 -8.201 5.606 0.255 1.00 0.00 N ATOM 885 CA ASP A 81 -9.436 5.439 -0.500 1.00 0.00 C ATOM 886 C ASP A 81 -9.144 4.901 -1.896 1.00 0.00 C ATOM 887 O ASP A 81 -8.509 5.571 -2.710 1.00 0.00 O ATOM 888 CB ASP A 81 -10.185 6.770 -0.600 1.00 0.00 C ATOM 889 CG ASP A 81 -11.661 6.582 -0.892 1.00 0.00 C ATOM 890 OD1 ASP A 81 -12.013 5.581 -1.552 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.466 7.435 -0.460 1.00 0.00 O ATOM 0 H ASP A 81 -7.655 6.427 -0.006 1.00 0.00 H new ATOM 0 HA ASP A 81 -10.062 4.720 0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.069 7.320 0.334 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.737 7.378 -1.386 1.00 0.00 H new ATOM 896 N PHE A 82 -9.611 3.687 -2.167 1.00 0.00 N ATOM 897 CA PHE A 82 -9.397 3.060 -3.467 1.00 0.00 C ATOM 898 C PHE A 82 -10.591 3.290 -4.390 1.00 0.00 C ATOM 899 O PHE A 82 -10.802 2.539 -5.343 1.00 0.00 O ATOM 900 CB PHE A 82 -9.150 1.560 -3.298 1.00 0.00 C ATOM 901 CG PHE A 82 -7.983 1.237 -2.406 1.00 0.00 C ATOM 902 CD1 PHE A 82 -8.146 1.151 -1.034 1.00 0.00 C ATOM 903 CD2 PHE A 82 -6.724 1.018 -2.943 1.00 0.00 C ATOM 904 CE1 PHE A 82 -7.077 0.852 -0.211 1.00 0.00 C ATOM 905 CE2 PHE A 82 -5.650 0.717 -2.126 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.827 0.634 -0.758 1.00 0.00 C ATOM 0 H PHE A 82 -10.139 3.118 -1.505 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.519 3.518 -3.921 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.048 1.097 -2.889 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.980 1.116 -4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -9.121 1.320 -0.601 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -6.580 1.083 -4.011 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -7.218 0.789 0.858 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -4.674 0.547 -2.556 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.990 0.399 -0.118 1.00 0.00 H new ATOM 916 N ASP A 83 -11.367 4.332 -4.105 1.00 0.00 N ATOM 917 CA ASP A 83 -12.535 4.659 -4.916 1.00 0.00 C ATOM 918 C ASP A 83 -12.396 6.051 -5.526 1.00 0.00 C ATOM 919 O ASP A 83 -13.392 6.717 -5.809 1.00 0.00 O ATOM 920 CB ASP A 83 -13.807 4.586 -4.067 1.00 0.00 C ATOM 921 CG ASP A 83 -14.475 3.226 -4.144 1.00 0.00 C ATOM 922 OD1 ASP A 83 -14.006 2.295 -3.458 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.468 3.095 -4.890 1.00 0.00 O ATOM 0 H ASP A 83 -11.208 4.963 -3.320 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.604 3.931 -5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.561 4.809 -3.029 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -14.508 5.352 -4.400 1.00 0.00 H new ATOM 928 N LEU A 84 -11.155 6.481 -5.728 1.00 0.00 N ATOM 929 CA LEU A 84 -10.883 7.788 -6.307 1.00 0.00 C ATOM 930 C LEU A 84 -9.631 7.746 -7.176 1.00 0.00 C ATOM 931 O LEU A 84 -8.923 8.743 -7.313 1.00 0.00 O ATOM 932 CB LEU A 84 -10.718 8.838 -5.204 1.00 0.00 C ATOM 933 CG LEU A 84 -11.602 8.635 -3.972 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.100 9.478 -2.811 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.049 8.973 -4.294 1.00 0.00 C ATOM 0 H LEU A 84 -10.321 5.941 -5.498 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.731 8.063 -6.934 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.676 8.846 -4.886 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -10.930 9.821 -5.625 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.552 7.586 -3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.741 9.321 -1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.079 9.187 -2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.120 10.531 -3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.664 8.823 -3.407 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.118 10.014 -4.611 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.404 8.325 -5.095 1.00 0.00 H new ATOM 947 N TYR A 85 -9.364 6.581 -7.757 1.00 0.00 N ATOM 948 CA TYR A 85 -8.198 6.401 -8.611 1.00 0.00 C ATOM 949 C TYR A 85 -8.517 5.469 -9.776 1.00 0.00 C ATOM 950 O TYR A 85 -8.358 5.838 -10.940 1.00 0.00 O ATOM 951 CB TYR A 85 -7.036 5.836 -7.798 1.00 0.00 C ATOM 952 CG TYR A 85 -6.564 6.754 -6.692 1.00 0.00 C ATOM 953 CD1 TYR A 85 -6.063 8.018 -6.979 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.622 6.356 -5.362 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.630 8.859 -5.971 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.193 7.192 -4.349 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.698 8.442 -4.658 1.00 0.00 C ATOM 958 OH TYR A 85 -5.269 9.276 -3.651 1.00 0.00 O ATOM 0 H TYR A 85 -9.941 5.747 -7.651 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.916 7.374 -9.014 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.338 4.883 -7.363 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.201 5.630 -8.468 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -6.011 8.349 -8.006 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.008 5.378 -5.116 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -5.240 9.837 -6.210 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.245 6.868 -3.320 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.386 8.831 -2.786 1.00 0.00 H new ATOM 968 N THR A 86 -8.966 4.262 -9.453 1.00 0.00 N ATOM 969 CA THR A 86 -9.307 3.274 -10.471 1.00 0.00 C ATOM 970 C THR A 86 -10.769 3.404 -10.886 1.00 0.00 C ATOM 971 O THR A 86 -11.032 4.033 -11.932 1.00 0.00 O ATOM 972 CB THR A 86 -9.036 1.860 -9.952 1.00 0.00 C ATOM 973 OG1 THR A 86 -9.579 0.892 -10.832 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.612 1.606 -8.575 1.00 0.00 C ATOM 975 OXT THR A 86 -11.638 2.875 -10.161 1.00 0.00 O ATOM 0 H THR A 86 -9.103 3.943 -8.494 1.00 0.00 H new ATOM 0 HA THR A 86 -8.682 3.458 -11.344 1.00 0.00 H new ATOM 0 HB THR A 86 -7.951 1.776 -9.893 1.00 0.00 H new ATOM 0 HG1 THR A 86 -9.395 -0.006 -10.485 1.00 0.00 H new ATOM 0 HG21 THR A 86 -9.384 0.585 -8.268 1.00 0.00 H new ATOM 0 HG22 THR A 86 -9.175 2.306 -7.863 1.00 0.00 H new ATOM 0 HG23 THR A 86 -10.693 1.744 -8.602 1.00 0.00 H new TER 983 THR A 86