USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 484 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 Single : A 1 LYS N :NH3+ 172:sc= 0.148 (180deg=0.118) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -8:sc= 0.00958 USER MOD Single : A 9 TYR OH : rot -126:sc= 1.11 USER MOD Single : A 11 ASN : amide:sc= -2.01! C(o=-2!,f=-8.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0728 K(o=-0.073,f=-2.3!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -5.63! C(o=-5.6!,f=-15!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -104:sc= 0.89 USER MOD Single : A 36 TYR OH : rot -126:sc= 1.11 USER MOD Single : A 41 THR OG1 : rot -55:sc= 1.07 USER MOD Single : A 43 SER OG : rot 170:sc= -0.768 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.5!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 9:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.047 14.393 -2.663 1.00 0.00 N ATOM 2 CA LYS A 1 -3.691 13.572 -3.729 1.00 0.00 C ATOM 3 C LYS A 1 -2.623 12.868 -4.574 1.00 0.00 C ATOM 4 O LYS A 1 -2.160 13.391 -5.568 1.00 0.00 O ATOM 5 CB LYS A 1 -4.476 14.573 -4.576 1.00 0.00 C ATOM 6 CG LYS A 1 -5.797 14.903 -3.879 1.00 0.00 C ATOM 7 CD LYS A 1 -6.903 15.048 -4.927 1.00 0.00 C ATOM 8 CE LYS A 1 -8.034 15.911 -4.361 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.796 16.374 -5.554 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.769 14.969 -2.185 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.590 13.766 -1.970 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.333 15.017 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.334 12.792 -3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.891 15.482 -4.720 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.668 14.157 -5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.053 14.116 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.699 15.826 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.503 15.503 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.285 14.066 -5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.668 15.337 -3.685 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.641 16.753 -3.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.590 16.973 -5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.168 16.922 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.163 15.551 -6.072 1.00 0.00 H new ATOM 25 N ILE A 2 -2.234 11.686 -4.184 1.00 0.00 N ATOM 26 CA ILE A 2 -1.201 10.940 -4.957 1.00 0.00 C ATOM 27 C ILE A 2 -1.639 9.485 -5.145 1.00 0.00 C ATOM 28 O ILE A 2 -2.541 9.011 -4.485 1.00 0.00 O ATOM 29 CB ILE A 2 0.062 11.011 -4.098 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.229 10.369 -4.852 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.169 10.258 -2.787 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.460 10.333 -3.946 1.00 0.00 C ATOM 0 H ILE A 2 -2.589 11.202 -3.359 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.042 11.359 -5.951 1.00 0.00 H new ATOM 0 HB ILE A 2 0.295 12.054 -3.883 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.963 9.359 -5.164 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.447 10.935 -5.758 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.731 10.309 -2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.000 10.712 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.403 9.215 -3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.292 9.876 -4.481 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.729 11.349 -3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.238 9.748 -3.053 1.00 0.00 H new ATOM 44 N ASP A 3 -1.007 8.774 -6.041 1.00 0.00 N ATOM 45 CA ASP A 3 -1.390 7.350 -6.265 1.00 0.00 C ATOM 46 C ASP A 3 -0.137 6.477 -6.360 1.00 0.00 C ATOM 47 O ASP A 3 0.772 6.760 -7.113 1.00 0.00 O ATOM 48 CB ASP A 3 -2.148 7.346 -7.593 1.00 0.00 C ATOM 49 CG ASP A 3 -1.376 8.170 -8.625 1.00 0.00 C ATOM 50 OD1 ASP A 3 -0.355 7.690 -9.093 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.817 9.265 -8.931 1.00 0.00 O ATOM 0 H ASP A 3 -0.245 9.117 -6.626 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.995 6.952 -5.451 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.273 6.323 -7.949 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.147 7.760 -7.455 1.00 0.00 H new ATOM 56 N GLY A 4 -0.082 5.415 -5.602 1.00 0.00 N ATOM 57 CA GLY A 4 1.117 4.529 -5.656 1.00 0.00 C ATOM 58 C GLY A 4 0.823 3.215 -4.931 1.00 0.00 C ATOM 59 O GLY A 4 -0.277 2.977 -4.475 1.00 0.00 O ATOM 0 H GLY A 4 -0.811 5.123 -4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.387 4.330 -6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.970 5.027 -5.194 1.00 0.00 H new ATOM 63 N TYR A 5 1.802 2.357 -4.824 1.00 0.00 N ATOM 64 CA TYR A 5 1.581 1.055 -4.130 1.00 0.00 C ATOM 65 C TYR A 5 2.100 1.122 -2.692 1.00 0.00 C ATOM 66 O TYR A 5 3.293 1.166 -2.464 1.00 0.00 O ATOM 67 CB TYR A 5 2.383 0.031 -4.937 1.00 0.00 C ATOM 68 CG TYR A 5 2.065 0.171 -6.407 1.00 0.00 C ATOM 69 CD1 TYR A 5 0.847 0.726 -6.815 1.00 0.00 C ATOM 70 CD2 TYR A 5 2.993 -0.260 -7.362 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.557 0.852 -8.179 1.00 0.00 C ATOM 72 CE2 TYR A 5 2.704 -0.135 -8.726 1.00 0.00 C ATOM 73 CZ TYR A 5 1.485 0.421 -9.135 1.00 0.00 C ATOM 74 OH TYR A 5 1.199 0.545 -10.479 1.00 0.00 O ATOM 0 H TYR A 5 2.744 2.501 -5.187 1.00 0.00 H new ATOM 0 HA TYR A 5 0.524 0.796 -4.075 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.450 0.180 -4.771 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.145 -0.978 -4.599 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.131 1.057 -6.078 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.932 -0.689 -7.046 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.383 1.282 -8.494 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.421 -0.467 -9.463 1.00 0.00 H new ATOM 0 HH TYR A 5 0.267 0.826 -10.591 1.00 0.00 H new ATOM 84 N PRO A 6 1.181 1.124 -1.766 1.00 0.00 N ATOM 85 CA PRO A 6 1.546 1.180 -0.334 1.00 0.00 C ATOM 86 C PRO A 6 1.987 -0.203 0.156 1.00 0.00 C ATOM 87 O PRO A 6 1.307 -1.190 -0.048 1.00 0.00 O ATOM 88 CB PRO A 6 0.252 1.610 0.347 1.00 0.00 C ATOM 89 CG PRO A 6 -0.846 1.177 -0.575 1.00 0.00 C ATOM 90 CD PRO A 6 -0.270 1.078 -1.967 1.00 0.00 C ATOM 0 HA PRO A 6 2.376 1.856 -0.127 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.150 1.143 1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.230 2.688 0.504 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.251 0.215 -0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.668 1.892 -0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.574 0.153 -2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.610 1.900 -2.597 1.00 0.00 H new ATOM 98 N VAL A 7 3.119 -0.285 0.801 1.00 0.00 N ATOM 99 CA VAL A 7 3.600 -1.606 1.302 1.00 0.00 C ATOM 100 C VAL A 7 3.151 -1.817 2.751 1.00 0.00 C ATOM 101 O VAL A 7 2.361 -1.063 3.283 1.00 0.00 O ATOM 102 CB VAL A 7 5.125 -1.529 1.222 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.551 -1.262 -0.223 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.623 -0.389 2.112 1.00 0.00 C ATOM 0 H VAL A 7 3.732 0.505 1.003 1.00 0.00 H new ATOM 0 HA VAL A 7 3.202 -2.437 0.720 1.00 0.00 H new ATOM 0 HB VAL A 7 5.552 -2.473 1.559 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.638 -1.207 -0.278 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.196 -2.070 -0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.123 -0.318 -0.560 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.710 -0.332 2.056 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.193 0.553 1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.322 -0.574 3.143 1.00 0.00 H new ATOM 114 N ASP A 8 3.656 -2.835 3.394 1.00 0.00 N ATOM 115 CA ASP A 8 3.265 -3.090 4.810 1.00 0.00 C ATOM 116 C ASP A 8 3.953 -2.079 5.727 1.00 0.00 C ATOM 117 O ASP A 8 3.431 -1.016 6.001 1.00 0.00 O ATOM 118 CB ASP A 8 3.751 -4.510 5.110 1.00 0.00 C ATOM 119 CG ASP A 8 3.727 -4.752 6.621 1.00 0.00 C ATOM 120 OD1 ASP A 8 2.645 -4.751 7.185 1.00 0.00 O ATOM 121 OD2 ASP A 8 4.792 -4.934 7.189 1.00 0.00 O ATOM 0 H ASP A 8 4.322 -3.500 3.001 1.00 0.00 H new ATOM 0 HA ASP A 8 2.191 -2.991 4.970 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.115 -5.237 4.605 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.761 -4.648 4.725 1.00 0.00 H new ATOM 126 N TYR A 9 5.126 -2.397 6.194 1.00 0.00 N ATOM 127 CA TYR A 9 5.857 -1.454 7.082 1.00 0.00 C ATOM 128 C TYR A 9 7.337 -1.428 6.696 1.00 0.00 C ATOM 129 O TYR A 9 7.807 -0.500 6.067 1.00 0.00 O ATOM 130 CB TYR A 9 5.670 -2.008 8.498 1.00 0.00 C ATOM 131 CG TYR A 9 6.181 -1.008 9.507 1.00 0.00 C ATOM 132 CD1 TYR A 9 5.706 0.310 9.490 1.00 0.00 C ATOM 133 CD2 TYR A 9 7.129 -1.398 10.462 1.00 0.00 C ATOM 134 CE1 TYR A 9 6.179 1.236 10.427 1.00 0.00 C ATOM 135 CE2 TYR A 9 7.601 -0.470 11.398 1.00 0.00 C ATOM 136 CZ TYR A 9 7.126 0.847 11.381 1.00 0.00 C ATOM 137 OH TYR A 9 7.592 1.760 12.304 1.00 0.00 O ATOM 0 H TYR A 9 5.612 -3.272 5.998 1.00 0.00 H new ATOM 0 HA TYR A 9 5.487 -0.432 7.004 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.616 -2.217 8.681 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.205 -2.952 8.603 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.975 0.611 8.754 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.495 -2.414 10.476 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.813 2.252 10.414 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.332 -0.770 12.134 1.00 0.00 H new ATOM 0 HH TYR A 9 8.571 1.790 12.269 1.00 0.00 H new ATOM 147 N TRP A 10 8.068 -2.452 7.049 1.00 0.00 N ATOM 148 CA TRP A 10 9.518 -2.510 6.697 1.00 0.00 C ATOM 149 C TRP A 10 9.683 -3.183 5.332 1.00 0.00 C ATOM 150 O TRP A 10 10.727 -3.718 5.013 1.00 0.00 O ATOM 151 CB TRP A 10 10.159 -3.369 7.788 1.00 0.00 C ATOM 152 CG TRP A 10 10.447 -2.566 9.026 1.00 0.00 C ATOM 153 CD1 TRP A 10 11.100 -3.052 10.105 1.00 0.00 C ATOM 154 CD2 TRP A 10 10.119 -1.178 9.346 1.00 0.00 C ATOM 155 NE1 TRP A 10 11.189 -2.062 11.065 1.00 0.00 N ATOM 156 CE2 TRP A 10 10.601 -0.888 10.647 1.00 0.00 C ATOM 157 CE3 TRP A 10 9.461 -0.154 8.651 1.00 0.00 C ATOM 158 CZ2 TRP A 10 10.433 0.369 11.230 1.00 0.00 C ATOM 159 CZ3 TRP A 10 9.290 1.114 9.232 1.00 0.00 C ATOM 160 CH2 TRP A 10 9.775 1.374 10.519 1.00 0.00 C ATOM 0 H TRP A 10 7.720 -3.257 7.570 1.00 0.00 H new ATOM 0 HA TRP A 10 9.974 -1.522 6.638 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.495 -4.197 8.037 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.085 -3.804 7.412 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.490 -4.054 10.202 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.636 -2.185 11.973 1.00 0.00 H new ATOM 0 HE3 TRP A 10 9.081 -0.342 7.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.809 0.563 12.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 8.781 1.892 8.682 1.00 0.00 H new ATOM 0 HH2 TRP A 10 9.640 2.350 10.961 1.00 0.00 H new ATOM 171 N ASN A 11 8.649 -3.158 4.533 1.00 0.00 N ATOM 172 CA ASN A 11 8.714 -3.784 3.181 1.00 0.00 C ATOM 173 C ASN A 11 8.991 -5.285 3.289 1.00 0.00 C ATOM 174 O ASN A 11 9.503 -5.896 2.372 1.00 0.00 O ATOM 175 CB ASN A 11 9.876 -3.083 2.484 1.00 0.00 C ATOM 176 CG ASN A 11 9.690 -1.567 2.576 1.00 0.00 C ATOM 177 OD1 ASN A 11 9.618 -1.018 3.657 1.00 0.00 O ATOM 178 ND2 ASN A 11 9.610 -0.864 1.480 1.00 0.00 N ATOM 0 H ASN A 11 7.754 -2.726 4.762 1.00 0.00 H new ATOM 0 HA ASN A 11 7.775 -3.678 2.638 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.819 -3.373 2.947 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.926 -3.391 1.440 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.487 0.147 1.531 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.671 -1.326 0.572 1.00 0.00 H new ATOM 185 N CYS A 12 8.661 -5.889 4.397 1.00 0.00 N ATOM 186 CA CYS A 12 8.916 -7.350 4.539 1.00 0.00 C ATOM 187 C CYS A 12 7.680 -8.150 4.127 1.00 0.00 C ATOM 188 O CYS A 12 7.781 -9.200 3.524 1.00 0.00 O ATOM 189 CB CYS A 12 9.226 -7.565 6.019 1.00 0.00 C ATOM 190 SG CYS A 12 9.745 -9.278 6.274 1.00 0.00 S ATOM 0 H CYS A 12 8.229 -5.439 5.204 1.00 0.00 H new ATOM 0 HA CYS A 12 9.735 -7.684 3.902 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.012 -6.882 6.341 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.346 -7.345 6.623 1.00 0.00 H new ATOM 195 N LYS A 13 6.517 -7.661 4.441 1.00 0.00 N ATOM 196 CA LYS A 13 5.276 -8.393 4.063 1.00 0.00 C ATOM 197 C LYS A 13 4.872 -8.029 2.633 1.00 0.00 C ATOM 198 O LYS A 13 3.717 -7.784 2.346 1.00 0.00 O ATOM 199 CB LYS A 13 4.219 -7.919 5.060 1.00 0.00 C ATOM 200 CG LYS A 13 4.624 -8.342 6.474 1.00 0.00 C ATOM 201 CD LYS A 13 5.060 -9.810 6.467 1.00 0.00 C ATOM 202 CE LYS A 13 5.031 -10.361 7.893 1.00 0.00 C ATOM 203 NZ LYS A 13 5.720 -11.680 7.808 1.00 0.00 N ATOM 0 H LYS A 13 6.369 -6.786 4.943 1.00 0.00 H new ATOM 0 HA LYS A 13 5.404 -9.475 4.093 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.116 -6.835 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.248 -8.344 4.806 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.438 -7.712 6.834 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.788 -8.204 7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.398 -10.393 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.064 -9.900 6.052 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.542 -9.692 8.586 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.008 -10.472 8.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.741 -12.122 8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.207 -12.297 7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.693 -11.542 7.469 1.00 0.00 H new ATOM 217 N ARG A 14 5.818 -7.990 1.733 1.00 0.00 N ATOM 218 CA ARG A 14 5.493 -7.639 0.322 1.00 0.00 C ATOM 219 C ARG A 14 4.760 -6.296 0.268 1.00 0.00 C ATOM 220 O ARG A 14 4.283 -5.796 1.268 1.00 0.00 O ATOM 221 CB ARG A 14 4.587 -8.767 -0.170 1.00 0.00 C ATOM 222 CG ARG A 14 5.103 -9.287 -1.513 1.00 0.00 C ATOM 223 CD ARG A 14 6.518 -9.845 -1.338 1.00 0.00 C ATOM 224 NE ARG A 14 6.323 -11.279 -0.986 1.00 0.00 N ATOM 225 CZ ARG A 14 7.359 -12.050 -0.800 1.00 0.00 C ATOM 226 NH1 ARG A 14 8.530 -11.524 -0.565 1.00 0.00 N ATOM 227 NH2 ARG A 14 7.224 -13.347 -0.850 1.00 0.00 N ATOM 0 H ARG A 14 6.802 -8.186 1.915 1.00 0.00 H new ATOM 0 HA ARG A 14 6.386 -7.538 -0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.565 -9.575 0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.564 -8.406 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.439 -10.064 -1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.107 -8.483 -2.249 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.101 -9.738 -2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.057 -9.315 -0.553 1.00 0.00 H new ATOM 0 HE ARG A 14 5.381 -11.658 -0.890 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.635 -10.510 -0.527 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.340 -12.127 -0.420 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.309 -13.758 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.034 -13.950 -0.705 1.00 0.00 H new ATOM 241 N ILE A 15 4.670 -5.709 -0.892 1.00 0.00 N ATOM 242 CA ILE A 15 3.971 -4.397 -1.007 1.00 0.00 C ATOM 243 C ILE A 15 2.460 -4.607 -1.151 1.00 0.00 C ATOM 244 O ILE A 15 1.703 -3.665 -1.278 1.00 0.00 O ATOM 245 CB ILE A 15 4.551 -3.742 -2.263 1.00 0.00 C ATOM 246 CG1 ILE A 15 3.752 -2.481 -2.589 1.00 0.00 C ATOM 247 CG2 ILE A 15 4.470 -4.713 -3.443 1.00 0.00 C ATOM 248 CD1 ILE A 15 4.459 -1.704 -3.699 1.00 0.00 C ATOM 0 H ILE A 15 5.049 -6.079 -1.764 1.00 0.00 H new ATOM 0 HA ILE A 15 4.117 -3.776 -0.124 1.00 0.00 H new ATOM 0 HB ILE A 15 5.594 -3.483 -2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.743 -2.748 -2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.655 -1.859 -1.699 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.885 -4.240 -4.333 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.039 -5.614 -3.213 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.429 -4.978 -3.625 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.890 -0.804 -3.933 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.459 -1.425 -3.368 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.533 -2.328 -4.590 1.00 0.00 H new ATOM 260 N CYS A 16 2.016 -5.835 -1.127 1.00 0.00 N ATOM 261 CA CYS A 16 0.554 -6.101 -1.256 1.00 0.00 C ATOM 262 C CYS A 16 0.141 -7.266 -0.352 1.00 0.00 C ATOM 263 O CYS A 16 0.714 -8.337 -0.401 1.00 0.00 O ATOM 264 CB CYS A 16 0.343 -6.466 -2.723 1.00 0.00 C ATOM 265 SG CYS A 16 -1.366 -7.003 -2.969 1.00 0.00 S ATOM 0 H CYS A 16 2.601 -6.664 -1.024 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.045 -5.241 -0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.561 -5.607 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.031 -7.260 -3.014 1.00 0.00 H new ATOM 270 N TRP A 17 -0.851 -7.066 0.471 1.00 0.00 N ATOM 271 CA TRP A 17 -1.304 -8.159 1.378 1.00 0.00 C ATOM 272 C TRP A 17 -1.970 -9.276 0.573 1.00 0.00 C ATOM 273 O TRP A 17 -1.632 -9.520 -0.569 1.00 0.00 O ATOM 274 CB TRP A 17 -2.317 -7.495 2.311 1.00 0.00 C ATOM 275 CG TRP A 17 -1.936 -7.758 3.731 1.00 0.00 C ATOM 276 CD1 TRP A 17 -1.818 -8.984 4.291 1.00 0.00 C ATOM 277 CD2 TRP A 17 -1.622 -6.797 4.780 1.00 0.00 C ATOM 278 NE1 TRP A 17 -1.453 -8.837 5.617 1.00 0.00 N ATOM 279 CE2 TRP A 17 -1.320 -7.508 5.966 1.00 0.00 C ATOM 280 CE3 TRP A 17 -1.572 -5.392 4.817 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -0.980 -6.847 7.147 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -1.229 -4.725 6.004 1.00 0.00 C ATOM 283 CH2 TRP A 17 -0.934 -5.451 7.166 1.00 0.00 C ATOM 0 H TRP A 17 -1.369 -6.191 0.555 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.477 -8.614 1.924 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.349 -6.421 2.125 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.317 -7.882 2.114 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -1.982 -9.924 3.785 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.301 -9.615 6.258 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -1.799 -4.823 3.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -0.754 -7.411 8.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.192 -3.646 6.022 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -0.671 -4.931 8.076 1.00 0.00 H new ATOM 294 N TYR A 18 -2.915 -9.960 1.158 1.00 0.00 N ATOM 295 CA TYR A 18 -3.603 -11.061 0.427 1.00 0.00 C ATOM 296 C TYR A 18 -5.102 -11.050 0.738 1.00 0.00 C ATOM 297 O TYR A 18 -5.718 -12.083 0.911 1.00 0.00 O ATOM 298 CB TYR A 18 -2.956 -12.344 0.947 1.00 0.00 C ATOM 299 CG TYR A 18 -2.826 -13.335 -0.183 1.00 0.00 C ATOM 300 CD1 TYR A 18 -3.920 -14.129 -0.547 1.00 0.00 C ATOM 301 CD2 TYR A 18 -1.611 -13.460 -0.869 1.00 0.00 C ATOM 302 CE1 TYR A 18 -3.800 -15.049 -1.595 1.00 0.00 C ATOM 303 CE2 TYR A 18 -1.492 -14.380 -1.917 1.00 0.00 C ATOM 304 CZ TYR A 18 -2.586 -15.175 -2.281 1.00 0.00 C ATOM 305 OH TYR A 18 -2.468 -16.082 -3.314 1.00 0.00 O ATOM 0 H TYR A 18 -3.241 -9.803 2.112 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.505 -10.963 -0.654 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.975 -12.125 1.367 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.559 -12.769 1.750 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.857 -14.032 -0.019 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.767 -12.847 -0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.644 -15.662 -1.875 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.555 -14.477 -2.446 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.561 -16.042 -3.683 1.00 0.00 H new ATOM 315 N ASN A 19 -5.693 -9.888 0.805 1.00 0.00 N ATOM 316 CA ASN A 19 -7.153 -9.808 1.099 1.00 0.00 C ATOM 317 C ASN A 19 -7.756 -8.580 0.414 1.00 0.00 C ATOM 318 O ASN A 19 -7.053 -7.672 0.017 1.00 0.00 O ATOM 319 CB ASN A 19 -7.248 -9.669 2.620 1.00 0.00 C ATOM 320 CG ASN A 19 -7.800 -10.964 3.219 1.00 0.00 C ATOM 321 OD1 ASN A 19 -7.061 -11.758 3.767 1.00 0.00 O ATOM 322 ND2 ASN A 19 -9.079 -11.213 3.139 1.00 0.00 N ATOM 0 H ASN A 19 -5.228 -8.990 0.669 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.696 -10.681 0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.265 -9.453 3.038 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.895 -8.831 2.879 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.457 -12.073 3.536 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.700 -10.547 2.679 1.00 0.00 H new ATOM 329 N ASN A 20 -9.052 -8.540 0.274 1.00 0.00 N ATOM 330 CA ASN A 20 -9.690 -7.362 -0.382 1.00 0.00 C ATOM 331 C ASN A 20 -10.002 -6.288 0.664 1.00 0.00 C ATOM 332 O ASN A 20 -10.940 -5.528 0.531 1.00 0.00 O ATOM 333 CB ASN A 20 -10.977 -7.903 -1.005 1.00 0.00 C ATOM 334 CG ASN A 20 -10.631 -8.723 -2.250 1.00 0.00 C ATOM 335 OD1 ASN A 20 -9.481 -9.039 -2.483 1.00 0.00 O ATOM 336 ND2 ASN A 20 -11.584 -9.082 -3.065 1.00 0.00 N ATOM 0 H ASN A 20 -9.696 -9.268 0.584 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.045 -6.900 -1.129 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.511 -8.522 -0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.640 -7.080 -1.271 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.364 -9.628 -3.898 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.549 -8.817 -2.869 1.00 0.00 H new ATOM 343 N LYS A 21 -9.213 -6.220 1.703 1.00 0.00 N ATOM 344 CA LYS A 21 -9.450 -5.198 2.763 1.00 0.00 C ATOM 345 C LYS A 21 -8.145 -4.916 3.511 1.00 0.00 C ATOM 346 O LYS A 21 -7.839 -3.788 3.844 1.00 0.00 O ATOM 347 CB LYS A 21 -10.481 -5.827 3.700 1.00 0.00 C ATOM 348 CG LYS A 21 -11.423 -4.741 4.225 1.00 0.00 C ATOM 349 CD LYS A 21 -12.819 -5.332 4.431 1.00 0.00 C ATOM 350 CE LYS A 21 -12.942 -5.871 5.857 1.00 0.00 C ATOM 351 NZ LYS A 21 -13.236 -7.323 5.694 1.00 0.00 N ATOM 0 H LYS A 21 -8.412 -6.831 1.863 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.801 -4.249 2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.050 -6.592 3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.979 -6.321 4.532 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.044 -4.339 5.165 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.468 -3.912 3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.578 -4.570 4.253 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.996 -6.132 3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.021 -5.715 6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.738 -5.365 6.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.335 -7.764 6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.121 -7.440 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.457 -7.779 5.177 1.00 0.00 H new ATOM 365 N TYR A 22 -7.371 -5.934 3.776 1.00 0.00 N ATOM 366 CA TYR A 22 -6.083 -5.724 4.498 1.00 0.00 C ATOM 367 C TYR A 22 -5.331 -4.535 3.893 1.00 0.00 C ATOM 368 O TYR A 22 -4.561 -3.871 4.558 1.00 0.00 O ATOM 369 CB TYR A 22 -5.295 -7.020 4.295 1.00 0.00 C ATOM 370 CG TYR A 22 -4.980 -7.638 5.638 1.00 0.00 C ATOM 371 CD1 TYR A 22 -4.427 -6.853 6.659 1.00 0.00 C ATOM 372 CD2 TYR A 22 -5.241 -8.995 5.864 1.00 0.00 C ATOM 373 CE1 TYR A 22 -4.136 -7.427 7.903 1.00 0.00 C ATOM 374 CE2 TYR A 22 -4.950 -9.568 7.108 1.00 0.00 C ATOM 375 CZ TYR A 22 -4.398 -8.784 8.127 1.00 0.00 C ATOM 376 OH TYR A 22 -4.112 -9.348 9.355 1.00 0.00 O ATOM 0 H TYR A 22 -7.575 -6.901 3.524 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.232 -5.503 5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.873 -7.718 3.689 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.372 -6.815 3.752 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.225 -5.806 6.487 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.667 -9.600 5.078 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.709 -6.823 8.690 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.152 -10.615 7.281 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.355 -10.297 9.344 1.00 0.00 H new ATOM 386 N CYS A 23 -5.550 -4.262 2.634 1.00 0.00 N ATOM 387 CA CYS A 23 -4.851 -3.114 1.985 1.00 0.00 C ATOM 388 C CYS A 23 -5.785 -1.902 1.912 1.00 0.00 C ATOM 389 O CYS A 23 -5.433 -0.815 2.317 1.00 0.00 O ATOM 390 CB CYS A 23 -4.495 -3.605 0.580 1.00 0.00 C ATOM 391 SG CYS A 23 -2.732 -3.329 0.270 1.00 0.00 S ATOM 0 H CYS A 23 -6.182 -4.784 2.027 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.967 -2.801 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.730 -4.665 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.093 -3.077 -0.163 1.00 0.00 H new ATOM 396 N ASN A 24 -6.974 -2.086 1.404 1.00 0.00 N ATOM 397 CA ASN A 24 -7.933 -0.944 1.313 1.00 0.00 C ATOM 398 C ASN A 24 -8.131 -0.317 2.695 1.00 0.00 C ATOM 399 O ASN A 24 -7.859 0.845 2.902 1.00 0.00 O ATOM 400 CB ASN A 24 -9.245 -1.563 0.824 1.00 0.00 C ATOM 401 CG ASN A 24 -8.976 -2.481 -0.370 1.00 0.00 C ATOM 402 OD1 ASN A 24 -7.846 -2.636 -0.791 1.00 0.00 O ATOM 403 ND2 ASN A 24 -9.973 -3.099 -0.940 1.00 0.00 N ATOM 0 H ASN A 24 -7.324 -2.976 1.048 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.577 -0.159 0.646 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.713 -2.128 1.630 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.944 -0.777 0.539 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.804 -3.712 -1.738 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.922 -2.970 -0.588 1.00 0.00 H new ATOM 410 N ASP A 25 -8.605 -1.080 3.642 1.00 0.00 N ATOM 411 CA ASP A 25 -8.822 -0.526 5.010 1.00 0.00 C ATOM 412 C ASP A 25 -7.636 0.350 5.425 1.00 0.00 C ATOM 413 O ASP A 25 -7.801 1.479 5.842 1.00 0.00 O ATOM 414 CB ASP A 25 -8.930 -1.750 5.921 1.00 0.00 C ATOM 415 CG ASP A 25 -9.806 -1.412 7.130 1.00 0.00 C ATOM 416 OD1 ASP A 25 -10.818 -0.758 6.938 1.00 0.00 O ATOM 417 OD2 ASP A 25 -9.449 -1.813 8.225 1.00 0.00 O ATOM 0 H ASP A 25 -8.852 -2.063 3.528 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.711 0.102 5.063 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.358 -2.589 5.372 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.938 -2.059 6.252 1.00 0.00 H new ATOM 422 N LEU A 26 -6.441 -0.162 5.315 1.00 0.00 N ATOM 423 CA LEU A 26 -5.246 0.642 5.705 1.00 0.00 C ATOM 424 C LEU A 26 -5.090 1.854 4.779 1.00 0.00 C ATOM 425 O LEU A 26 -4.799 2.949 5.216 1.00 0.00 O ATOM 426 CB LEU A 26 -4.063 -0.314 5.539 1.00 0.00 C ATOM 427 CG LEU A 26 -3.509 -0.693 6.913 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.410 -1.745 6.750 1.00 0.00 C ATOM 429 CD2 LEU A 26 -2.924 0.551 7.587 1.00 0.00 C ATOM 0 H LEU A 26 -6.239 -1.101 4.972 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.323 1.031 6.720 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.379 -1.210 5.004 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.284 0.157 4.939 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.312 -1.099 7.528 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.016 -2.014 7.730 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.823 -2.631 6.269 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.607 -1.340 6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.529 0.282 8.567 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.121 0.955 6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.705 1.302 7.705 1.00 0.00 H new ATOM 441 N CYS A 27 -5.278 1.660 3.504 1.00 0.00 N ATOM 442 CA CYS A 27 -5.138 2.788 2.539 1.00 0.00 C ATOM 443 C CYS A 27 -6.151 3.888 2.852 1.00 0.00 C ATOM 444 O CYS A 27 -5.852 5.063 2.771 1.00 0.00 O ATOM 445 CB CYS A 27 -5.425 2.165 1.173 1.00 0.00 C ATOM 446 SG CYS A 27 -3.883 1.517 0.478 1.00 0.00 S ATOM 0 H CYS A 27 -5.524 0.763 3.085 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.152 3.251 2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.158 1.364 1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.855 2.910 0.503 1.00 0.00 H new ATOM 451 N LYS A 28 -7.346 3.518 3.210 1.00 0.00 N ATOM 452 CA LYS A 28 -8.377 4.543 3.529 1.00 0.00 C ATOM 453 C LYS A 28 -7.905 5.396 4.706 1.00 0.00 C ATOM 454 O LYS A 28 -8.200 6.570 4.794 1.00 0.00 O ATOM 455 CB LYS A 28 -9.634 3.753 3.902 1.00 0.00 C ATOM 456 CG LYS A 28 -9.836 2.604 2.911 1.00 0.00 C ATOM 457 CD LYS A 28 -11.204 2.737 2.243 1.00 0.00 C ATOM 458 CE LYS A 28 -11.838 1.353 2.100 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.104 1.425 2.882 1.00 0.00 N ATOM 0 H LYS A 28 -7.655 2.550 3.296 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.565 5.218 2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.541 3.360 4.915 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.504 4.410 3.894 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.049 2.618 2.157 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.764 1.647 3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.849 3.385 2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.099 3.203 1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.033 1.115 1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.179 0.575 2.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.596 0.510 2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.887 1.646 3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.714 2.169 2.487 1.00 0.00 H new ATOM 473 N GLY A 29 -7.155 4.816 5.602 1.00 0.00 N ATOM 474 CA GLY A 29 -6.648 5.598 6.760 1.00 0.00 C ATOM 475 C GLY A 29 -5.696 6.664 6.228 1.00 0.00 C ATOM 476 O GLY A 29 -5.545 7.726 6.799 1.00 0.00 O ATOM 0 H GLY A 29 -6.873 3.836 5.581 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.475 6.060 7.299 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.133 4.945 7.465 1.00 0.00 H new ATOM 480 N LEU A 30 -5.068 6.387 5.119 1.00 0.00 N ATOM 481 CA LEU A 30 -4.138 7.379 4.518 1.00 0.00 C ATOM 482 C LEU A 30 -4.904 8.238 3.511 1.00 0.00 C ATOM 483 O LEU A 30 -4.327 8.864 2.647 1.00 0.00 O ATOM 484 CB LEU A 30 -3.062 6.549 3.821 1.00 0.00 C ATOM 485 CG LEU A 30 -2.332 5.692 4.856 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.744 4.455 4.173 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.203 6.509 5.488 1.00 0.00 C ATOM 0 H LEU A 30 -5.160 5.512 4.602 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.700 8.052 5.255 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.514 5.913 3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.355 7.204 3.311 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.034 5.380 5.629 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.224 3.845 4.911 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.547 3.873 3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.042 4.766 3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.682 5.899 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.502 6.820 4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.620 7.390 5.975 1.00 0.00 H new ATOM 499 N LYS A 31 -6.207 8.262 3.623 1.00 0.00 N ATOM 500 CA LYS A 31 -7.045 9.073 2.689 1.00 0.00 C ATOM 501 C LYS A 31 -7.098 8.428 1.301 1.00 0.00 C ATOM 502 O LYS A 31 -7.503 9.050 0.342 1.00 0.00 O ATOM 503 CB LYS A 31 -6.373 10.448 2.617 1.00 0.00 C ATOM 504 CG LYS A 31 -7.362 11.468 2.047 1.00 0.00 C ATOM 505 CD LYS A 31 -8.321 11.928 3.147 1.00 0.00 C ATOM 506 CE LYS A 31 -9.388 12.843 2.540 1.00 0.00 C ATOM 507 NZ LYS A 31 -10.519 12.814 3.509 1.00 0.00 N ATOM 0 H LYS A 31 -6.732 7.748 4.330 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.075 9.144 3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.046 10.758 3.610 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.483 10.398 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.823 12.324 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.923 11.024 1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.791 11.065 3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.772 12.458 3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.009 13.856 2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.700 12.487 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.290 13.419 3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.864 11.838 3.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.194 13.165 4.433 1.00 0.00 H new ATOM 521 N ALA A 32 -6.708 7.187 1.179 1.00 0.00 N ATOM 522 CA ALA A 32 -6.758 6.531 -0.157 1.00 0.00 C ATOM 523 C ALA A 32 -8.008 5.652 -0.253 1.00 0.00 C ATOM 524 O ALA A 32 -7.927 4.468 -0.513 1.00 0.00 O ATOM 525 CB ALA A 32 -5.491 5.679 -0.231 1.00 0.00 C ATOM 0 H ALA A 32 -6.360 6.604 1.941 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.806 7.250 -0.975 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.456 5.162 -1.190 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.615 6.320 -0.132 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.498 4.946 0.576 1.00 0.00 H new ATOM 531 N ASP A 33 -9.161 6.224 -0.032 1.00 0.00 N ATOM 532 CA ASP A 33 -10.422 5.429 -0.098 1.00 0.00 C ATOM 533 C ASP A 33 -10.377 4.442 -1.266 1.00 0.00 C ATOM 534 O ASP A 33 -10.971 3.383 -1.220 1.00 0.00 O ATOM 535 CB ASP A 33 -11.530 6.461 -0.311 1.00 0.00 C ATOM 536 CG ASP A 33 -11.133 7.414 -1.439 1.00 0.00 C ATOM 537 OD1 ASP A 33 -10.112 7.172 -2.063 1.00 0.00 O ATOM 538 OD2 ASP A 33 -11.854 8.372 -1.661 1.00 0.00 O ATOM 0 H ASP A 33 -9.285 7.211 0.192 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.579 4.838 0.804 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -12.466 5.959 -0.558 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.701 7.021 0.608 1.00 0.00 H new ATOM 543 N SER A 34 -9.679 4.780 -2.312 1.00 0.00 N ATOM 544 CA SER A 34 -9.598 3.861 -3.481 1.00 0.00 C ATOM 545 C SER A 34 -8.395 2.926 -3.341 1.00 0.00 C ATOM 546 O SER A 34 -7.484 2.950 -4.146 1.00 0.00 O ATOM 547 CB SER A 34 -9.425 4.777 -4.691 1.00 0.00 C ATOM 548 OG SER A 34 -8.124 5.349 -4.663 1.00 0.00 O ATOM 0 H SER A 34 -9.161 5.653 -2.409 1.00 0.00 H new ATOM 0 HA SER A 34 -10.481 3.228 -3.569 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.567 4.213 -5.613 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.181 5.562 -4.678 1.00 0.00 H new ATOM 0 HG SER A 34 -8.182 6.280 -4.362 1.00 0.00 H new ATOM 554 N GLY A 35 -8.382 2.101 -2.329 1.00 0.00 N ATOM 555 CA GLY A 35 -7.237 1.170 -2.150 1.00 0.00 C ATOM 556 C GLY A 35 -7.662 -0.239 -2.561 1.00 0.00 C ATOM 557 O GLY A 35 -8.720 -0.710 -2.198 1.00 0.00 O ATOM 0 H GLY A 35 -9.114 2.033 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.390 1.497 -2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.909 1.175 -1.111 1.00 0.00 H new ATOM 561 N TYR A 36 -6.843 -0.913 -3.316 1.00 0.00 N ATOM 562 CA TYR A 36 -7.188 -2.296 -3.753 1.00 0.00 C ATOM 563 C TYR A 36 -5.915 -3.025 -4.182 1.00 0.00 C ATOM 564 O TYR A 36 -5.129 -2.514 -4.953 1.00 0.00 O ATOM 565 CB TYR A 36 -8.145 -2.120 -4.934 1.00 0.00 C ATOM 566 CG TYR A 36 -7.378 -1.646 -6.146 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.754 -2.576 -6.987 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.292 -0.278 -6.429 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.045 -2.137 -8.112 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.583 0.161 -7.553 1.00 0.00 C ATOM 571 CZ TYR A 36 -5.959 -0.768 -8.394 1.00 0.00 C ATOM 572 OH TYR A 36 -5.260 -0.335 -9.502 1.00 0.00 O ATOM 0 H TYR A 36 -5.945 -0.565 -3.652 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.646 -2.887 -2.960 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.644 -3.064 -5.154 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -8.923 -1.400 -4.680 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.820 -3.632 -6.768 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.773 0.439 -5.780 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.565 -2.854 -8.762 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.517 1.217 -7.772 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.588 0.324 -9.228 1.00 0.00 H new ATOM 582 N CYS A 37 -5.694 -4.206 -3.678 1.00 0.00 N ATOM 583 CA CYS A 37 -4.457 -4.949 -4.048 1.00 0.00 C ATOM 584 C CYS A 37 -4.688 -5.815 -5.287 1.00 0.00 C ATOM 585 O CYS A 37 -5.691 -6.489 -5.409 1.00 0.00 O ATOM 586 CB CYS A 37 -4.146 -5.825 -2.836 1.00 0.00 C ATOM 587 SG CYS A 37 -2.471 -5.472 -2.253 1.00 0.00 S ATOM 0 H CYS A 37 -6.314 -4.688 -3.028 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.637 -4.273 -4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.867 -5.634 -2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.236 -6.878 -3.102 1.00 0.00 H new ATOM 592 N TRP A 38 -3.757 -5.811 -6.204 1.00 0.00 N ATOM 593 CA TRP A 38 -3.921 -6.648 -7.427 1.00 0.00 C ATOM 594 C TRP A 38 -3.541 -8.097 -7.108 1.00 0.00 C ATOM 595 O TRP A 38 -2.395 -8.408 -6.852 1.00 0.00 O ATOM 596 CB TRP A 38 -2.969 -6.040 -8.457 1.00 0.00 C ATOM 597 CG TRP A 38 -3.540 -6.232 -9.826 1.00 0.00 C ATOM 598 CD1 TRP A 38 -2.921 -6.871 -10.844 1.00 0.00 C ATOM 599 CD2 TRP A 38 -4.831 -5.795 -10.341 1.00 0.00 C ATOM 600 NE1 TRP A 38 -3.750 -6.853 -11.952 1.00 0.00 N ATOM 601 CE2 TRP A 38 -4.938 -6.202 -11.690 1.00 0.00 C ATOM 602 CE3 TRP A 38 -5.910 -5.091 -9.772 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -6.073 -5.922 -12.451 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -7.054 -4.809 -10.535 1.00 0.00 C ATOM 605 CH2 TRP A 38 -7.136 -5.223 -11.872 1.00 0.00 C ATOM 0 H TRP A 38 -2.895 -5.267 -6.159 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.946 -6.662 -7.798 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.825 -4.979 -8.255 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.989 -6.513 -8.389 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.940 -7.322 -10.800 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.512 -7.270 -12.852 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -5.857 -4.766 -8.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.130 -6.243 -13.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -7.877 -4.270 -10.089 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -8.019 -5.002 -12.453 1.00 0.00 H new ATOM 616 N GLY A 39 -4.502 -8.979 -7.097 1.00 0.00 N ATOM 617 CA GLY A 39 -4.215 -10.404 -6.769 1.00 0.00 C ATOM 618 C GLY A 39 -3.247 -11.015 -7.785 1.00 0.00 C ATOM 619 O GLY A 39 -2.739 -12.100 -7.587 1.00 0.00 O ATOM 0 H GLY A 39 -5.480 -8.773 -7.302 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.789 -10.472 -5.768 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.145 -10.973 -6.759 1.00 0.00 H new ATOM 623 N TRP A 40 -2.984 -10.343 -8.871 1.00 0.00 N ATOM 624 CA TRP A 40 -2.048 -10.920 -9.878 1.00 0.00 C ATOM 625 C TRP A 40 -0.599 -10.707 -9.437 1.00 0.00 C ATOM 626 O TRP A 40 0.046 -11.604 -8.931 1.00 0.00 O ATOM 627 CB TRP A 40 -2.338 -10.167 -11.178 1.00 0.00 C ATOM 628 CG TRP A 40 -1.479 -10.715 -12.268 1.00 0.00 C ATOM 629 CD1 TRP A 40 -0.753 -9.974 -13.133 1.00 0.00 C ATOM 630 CD2 TRP A 40 -1.247 -12.106 -12.622 1.00 0.00 C ATOM 631 NE1 TRP A 40 -0.090 -10.823 -13.998 1.00 0.00 N ATOM 632 CE2 TRP A 40 -0.361 -12.149 -13.722 1.00 0.00 C ATOM 633 CE3 TRP A 40 -1.715 -13.323 -12.098 1.00 0.00 C ATOM 634 CZ2 TRP A 40 0.047 -13.358 -14.286 1.00 0.00 C ATOM 635 CZ3 TRP A 40 -1.306 -14.543 -12.662 1.00 0.00 C ATOM 636 CH2 TRP A 40 -0.426 -14.561 -13.753 1.00 0.00 C ATOM 0 H TRP A 40 -3.372 -9.429 -9.104 1.00 0.00 H new ATOM 0 HA TRP A 40 -2.185 -11.995 -9.998 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -3.390 -10.268 -11.443 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.143 -9.103 -11.046 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.700 -8.895 -13.146 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.525 -10.509 -14.749 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.393 -13.320 -11.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.723 -13.365 -15.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.672 -15.473 -12.252 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.114 -15.502 -14.181 1.00 0.00 H new ATOM 647 N THR A 41 -0.084 -9.524 -9.621 1.00 0.00 N ATOM 648 CA THR A 41 1.322 -9.246 -9.213 1.00 0.00 C ATOM 649 C THR A 41 1.624 -7.758 -9.385 1.00 0.00 C ATOM 650 O THR A 41 2.703 -7.376 -9.794 1.00 0.00 O ATOM 651 CB THR A 41 2.186 -10.082 -10.158 1.00 0.00 C ATOM 652 OG1 THR A 41 3.559 -9.832 -9.887 1.00 0.00 O ATOM 653 CG2 THR A 41 1.873 -9.705 -11.607 1.00 0.00 C ATOM 0 H THR A 41 -0.577 -8.735 -10.038 1.00 0.00 H new ATOM 0 HA THR A 41 1.510 -9.496 -8.169 1.00 0.00 H new ATOM 0 HB THR A 41 1.972 -11.140 -10.007 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.733 -8.869 -9.940 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.489 -10.302 -12.279 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.820 -9.897 -11.814 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.086 -8.647 -11.762 1.00 0.00 H new ATOM 661 N LEU A 42 0.677 -6.913 -9.083 1.00 0.00 N ATOM 662 CA LEU A 42 0.910 -5.449 -9.237 1.00 0.00 C ATOM 663 C LEU A 42 0.995 -4.776 -7.868 1.00 0.00 C ATOM 664 O LEU A 42 0.741 -3.596 -7.732 1.00 0.00 O ATOM 665 CB LEU A 42 -0.303 -4.934 -10.010 1.00 0.00 C ATOM 666 CG LEU A 42 0.129 -4.505 -11.412 1.00 0.00 C ATOM 667 CD1 LEU A 42 -1.042 -4.668 -12.381 1.00 0.00 C ATOM 668 CD2 LEU A 42 0.566 -3.039 -11.383 1.00 0.00 C ATOM 0 H LEU A 42 -0.247 -7.172 -8.737 1.00 0.00 H new ATOM 0 HA LEU A 42 1.846 -5.235 -9.753 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.063 -5.712 -10.075 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.752 -4.092 -9.483 1.00 0.00 H new ATOM 0 HG LEU A 42 0.961 -5.127 -11.742 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.733 -4.362 -13.380 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.354 -5.712 -12.402 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.875 -4.047 -12.053 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.874 -2.731 -12.382 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.266 -2.418 -11.053 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.402 -2.922 -10.693 1.00 0.00 H new ATOM 680 N SER A 43 1.351 -5.509 -6.850 1.00 0.00 N ATOM 681 CA SER A 43 1.446 -4.893 -5.498 1.00 0.00 C ATOM 682 C SER A 43 0.123 -4.209 -5.145 1.00 0.00 C ATOM 683 O SER A 43 -0.836 -4.261 -5.893 1.00 0.00 O ATOM 684 CB SER A 43 2.562 -3.858 -5.620 1.00 0.00 C ATOM 685 OG SER A 43 3.687 -4.449 -6.261 1.00 0.00 O ATOM 0 H SER A 43 1.579 -6.502 -6.895 1.00 0.00 H new ATOM 0 HA SER A 43 1.649 -5.626 -4.717 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.214 -2.998 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.843 -3.492 -4.633 1.00 0.00 H new ATOM 0 HG SER A 43 4.339 -3.753 -6.485 1.00 0.00 H new ATOM 691 N CYS A 44 0.064 -3.558 -4.014 1.00 0.00 N ATOM 692 CA CYS A 44 -1.195 -2.860 -3.629 1.00 0.00 C ATOM 693 C CYS A 44 -1.314 -1.563 -4.430 1.00 0.00 C ATOM 694 O CYS A 44 -0.324 -0.982 -4.827 1.00 0.00 O ATOM 695 CB CYS A 44 -1.055 -2.565 -2.134 1.00 0.00 C ATOM 696 SG CYS A 44 -2.691 -2.237 -1.430 1.00 0.00 S ATOM 0 H CYS A 44 0.829 -3.480 -3.344 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.086 -3.454 -3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.592 -3.411 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.402 -1.706 -1.981 1.00 0.00 H new ATOM 701 N TYR A 45 -2.508 -1.101 -4.683 1.00 0.00 N ATOM 702 CA TYR A 45 -2.650 0.157 -5.469 1.00 0.00 C ATOM 703 C TYR A 45 -3.744 1.060 -4.886 1.00 0.00 C ATOM 704 O TYR A 45 -4.921 0.818 -5.061 1.00 0.00 O ATOM 705 CB TYR A 45 -3.026 -0.289 -6.884 1.00 0.00 C ATOM 706 CG TYR A 45 -2.682 0.804 -7.874 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.423 2.109 -7.426 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.624 0.511 -9.241 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.106 3.115 -8.346 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.308 1.519 -10.160 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.049 2.821 -9.713 1.00 0.00 C ATOM 712 OH TYR A 45 -1.737 3.813 -10.619 1.00 0.00 O ATOM 0 H TYR A 45 -3.382 -1.534 -4.384 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.729 0.740 -5.451 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.494 -1.205 -7.140 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.091 -0.515 -6.933 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.468 2.337 -6.371 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.823 -0.492 -9.587 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -1.905 4.118 -8.001 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.264 1.292 -11.215 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.739 3.441 -11.525 1.00 0.00 H new ATOM 722 N CYS A 46 -3.358 2.110 -4.211 1.00 0.00 N ATOM 723 CA CYS A 46 -4.367 3.046 -3.635 1.00 0.00 C ATOM 724 C CYS A 46 -4.143 4.448 -4.205 1.00 0.00 C ATOM 725 O CYS A 46 -3.022 4.880 -4.385 1.00 0.00 O ATOM 726 CB CYS A 46 -4.121 3.036 -2.126 1.00 0.00 C ATOM 727 SG CYS A 46 -4.258 1.344 -1.499 1.00 0.00 S ATOM 0 H CYS A 46 -2.385 2.360 -4.033 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.390 2.752 -3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.132 3.437 -1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.844 3.680 -1.625 1.00 0.00 H new ATOM 732 N GLN A 47 -5.194 5.159 -4.501 1.00 0.00 N ATOM 733 CA GLN A 47 -5.023 6.527 -5.071 1.00 0.00 C ATOM 734 C GLN A 47 -5.877 7.538 -4.299 1.00 0.00 C ATOM 735 O GLN A 47 -6.927 7.211 -3.782 1.00 0.00 O ATOM 736 CB GLN A 47 -5.505 6.421 -6.523 1.00 0.00 C ATOM 737 CG GLN A 47 -5.038 5.095 -7.135 1.00 0.00 C ATOM 738 CD GLN A 47 -5.667 4.923 -8.519 1.00 0.00 C ATOM 739 OE1 GLN A 47 -4.995 5.046 -9.524 1.00 0.00 O ATOM 740 NE2 GLN A 47 -6.938 4.643 -8.614 1.00 0.00 N ATOM 0 H GLN A 47 -6.160 4.856 -4.375 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.990 6.869 -5.007 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.593 6.485 -6.559 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.117 7.257 -7.106 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.951 5.081 -7.214 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.322 4.264 -6.489 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.502 4.540 -7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.368 4.527 -9.532 1.00 0.00 H new ATOM 749 N GLY A 48 -5.436 8.766 -4.219 1.00 0.00 N ATOM 750 CA GLY A 48 -6.227 9.797 -3.484 1.00 0.00 C ATOM 751 C GLY A 48 -5.674 9.956 -2.067 1.00 0.00 C ATOM 752 O GLY A 48 -6.367 10.379 -1.165 1.00 0.00 O ATOM 0 H GLY A 48 -4.564 9.099 -4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.181 10.750 -4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.276 9.505 -3.445 1.00 0.00 H new ATOM 756 N LEU A 49 -4.427 9.633 -1.868 1.00 0.00 N ATOM 757 CA LEU A 49 -3.824 9.779 -0.503 1.00 0.00 C ATOM 758 C LEU A 49 -2.942 11.033 -0.466 1.00 0.00 C ATOM 759 O LEU A 49 -2.711 11.648 -1.485 1.00 0.00 O ATOM 760 CB LEU A 49 -2.981 8.510 -0.250 1.00 0.00 C ATOM 761 CG LEU A 49 -2.457 7.915 -1.562 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.224 7.055 -1.277 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.545 7.046 -2.196 1.00 0.00 C ATOM 0 H LEU A 49 -3.797 9.275 -2.585 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.589 9.887 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.142 8.753 0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.585 7.768 0.272 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.188 8.721 -2.244 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.852 6.632 -2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.448 7.671 -0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.493 6.248 -0.595 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.174 6.622 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.812 6.240 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.425 7.656 -2.399 1.00 0.00 H new ATOM 775 N PRO A 50 -2.475 11.381 0.705 1.00 0.00 N ATOM 776 CA PRO A 50 -1.612 12.582 0.843 1.00 0.00 C ATOM 777 C PRO A 50 -0.258 12.345 0.169 1.00 0.00 C ATOM 778 O PRO A 50 0.186 11.224 0.026 1.00 0.00 O ATOM 779 CB PRO A 50 -1.459 12.742 2.353 1.00 0.00 C ATOM 780 CG PRO A 50 -1.698 11.375 2.907 1.00 0.00 C ATOM 781 CD PRO A 50 -2.692 10.712 1.992 1.00 0.00 C ATOM 0 HA PRO A 50 -2.030 13.471 0.371 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.465 13.106 2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.176 13.461 2.749 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.770 10.806 2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.084 11.431 3.925 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.517 9.638 1.920 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.714 10.846 2.346 1.00 0.00 H new ATOM 789 N ASP A 51 0.397 13.393 -0.251 1.00 0.00 N ATOM 790 CA ASP A 51 1.719 13.230 -0.920 1.00 0.00 C ATOM 791 C ASP A 51 2.697 12.508 0.011 1.00 0.00 C ATOM 792 O ASP A 51 3.668 11.922 -0.426 1.00 0.00 O ATOM 793 CB ASP A 51 2.194 14.656 -1.202 1.00 0.00 C ATOM 794 CG ASP A 51 3.390 14.620 -2.154 1.00 0.00 C ATOM 795 OD1 ASP A 51 3.952 13.552 -2.328 1.00 0.00 O ATOM 796 OD2 ASP A 51 3.724 15.663 -2.692 1.00 0.00 O ATOM 0 H ASP A 51 0.073 14.356 -0.160 1.00 0.00 H new ATOM 0 HA ASP A 51 1.654 12.635 -1.831 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.385 15.239 -1.641 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.473 15.148 -0.270 1.00 0.00 H new ATOM 801 N ASN A 52 2.447 12.545 1.290 1.00 0.00 N ATOM 802 CA ASN A 52 3.362 11.859 2.250 1.00 0.00 C ATOM 803 C ASN A 52 2.958 10.389 2.403 1.00 0.00 C ATOM 804 O ASN A 52 3.419 9.697 3.288 1.00 0.00 O ATOM 805 CB ASN A 52 3.176 12.605 3.571 1.00 0.00 C ATOM 806 CG ASN A 52 4.506 12.653 4.326 1.00 0.00 C ATOM 807 OD1 ASN A 52 5.556 12.761 3.724 1.00 0.00 O ATOM 808 ND2 ASN A 52 4.506 12.578 5.628 1.00 0.00 N ATOM 0 H ASN A 52 1.650 13.020 1.714 1.00 0.00 H new ATOM 0 HA ASN A 52 4.400 11.871 1.916 1.00 0.00 H new ATOM 0 HB2 ASN A 52 2.817 13.617 3.381 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.420 12.107 4.178 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.387 12.610 6.141 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.625 12.487 6.134 1.00 0.00 H new ATOM 815 N ALA A 53 2.093 9.915 1.549 1.00 0.00 N ATOM 816 CA ALA A 53 1.646 8.495 1.638 1.00 0.00 C ATOM 817 C ALA A 53 2.852 7.549 1.669 1.00 0.00 C ATOM 818 O ALA A 53 3.854 7.781 1.023 1.00 0.00 O ATOM 819 CB ALA A 53 0.819 8.265 0.372 1.00 0.00 C ATOM 0 H ALA A 53 1.674 10.452 0.790 1.00 0.00 H new ATOM 0 HA ALA A 53 1.075 8.302 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.451 7.239 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.026 8.954 0.359 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.442 8.438 -0.506 1.00 0.00 H new ATOM 825 N ARG A 54 2.757 6.482 2.417 1.00 0.00 N ATOM 826 CA ARG A 54 3.890 5.514 2.492 1.00 0.00 C ATOM 827 C ARG A 54 3.757 4.466 1.385 1.00 0.00 C ATOM 828 O ARG A 54 2.810 3.705 1.348 1.00 0.00 O ATOM 829 CB ARG A 54 3.760 4.861 3.869 1.00 0.00 C ATOM 830 CG ARG A 54 5.148 4.476 4.385 1.00 0.00 C ATOM 831 CD ARG A 54 5.207 2.965 4.621 1.00 0.00 C ATOM 832 NE ARG A 54 4.245 2.711 5.729 1.00 0.00 N ATOM 833 CZ ARG A 54 3.046 2.271 5.463 1.00 0.00 C ATOM 834 NH1 ARG A 54 2.887 1.103 4.904 1.00 0.00 N ATOM 835 NH2 ARG A 54 2.004 3.003 5.757 1.00 0.00 N ATOM 0 H ARG A 54 1.942 6.239 2.980 1.00 0.00 H new ATOM 0 HA ARG A 54 4.859 5.996 2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.279 5.548 4.565 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.126 3.977 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.910 4.772 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.363 5.008 5.312 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.929 2.414 3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.214 2.647 4.891 1.00 0.00 H new ATOM 0 HE ARG A 54 4.523 2.881 6.695 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.701 0.532 4.674 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.949 0.760 4.697 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.129 3.916 6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.066 2.661 5.550 1.00 0.00 H new ATOM 849 N ILE A 55 4.695 4.422 0.479 1.00 0.00 N ATOM 850 CA ILE A 55 4.613 3.423 -0.625 1.00 0.00 C ATOM 851 C ILE A 55 5.989 2.820 -0.913 1.00 0.00 C ATOM 852 O ILE A 55 6.903 2.931 -0.121 1.00 0.00 O ATOM 853 CB ILE A 55 4.090 4.200 -1.839 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.749 5.580 -1.897 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.575 4.371 -1.720 1.00 0.00 C ATOM 856 CD1 ILE A 55 6.267 5.414 -1.909 1.00 0.00 C ATOM 0 H ILE A 55 5.512 5.032 0.455 1.00 0.00 H new ATOM 0 HA ILE A 55 3.959 2.589 -0.370 1.00 0.00 H new ATOM 0 HB ILE A 55 4.329 3.647 -2.747 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.423 6.114 -2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.444 6.178 -1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.202 4.923 -2.583 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.100 3.391 -1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.341 4.921 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 55 6.740 6.395 -1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.584 4.896 -1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 55 6.562 4.832 -2.782 1.00 0.00 H new ATOM 868 N LYS A 56 6.127 2.172 -2.037 1.00 0.00 N ATOM 869 CA LYS A 56 7.432 1.538 -2.397 1.00 0.00 C ATOM 870 C LYS A 56 8.610 2.393 -1.922 1.00 0.00 C ATOM 871 O LYS A 56 9.027 3.321 -2.587 1.00 0.00 O ATOM 872 CB LYS A 56 7.421 1.453 -3.923 1.00 0.00 C ATOM 873 CG LYS A 56 7.348 -0.014 -4.351 1.00 0.00 C ATOM 874 CD LYS A 56 7.398 -0.104 -5.877 1.00 0.00 C ATOM 875 CE LYS A 56 8.820 -0.450 -6.321 1.00 0.00 C ATOM 876 NZ LYS A 56 8.839 -1.936 -6.419 1.00 0.00 N ATOM 0 H LYS A 56 5.387 2.052 -2.729 1.00 0.00 H new ATOM 0 HA LYS A 56 7.549 0.562 -1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 56 6.569 2.002 -4.322 1.00 0.00 H new ATOM 0 HB3 LYS A 56 8.319 1.918 -4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 56 8.177 -0.572 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.429 -0.467 -3.979 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.700 -0.863 -6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.088 0.843 -6.318 1.00 0.00 H new ATOM 0 HE2 LYS A 56 9.058 0.012 -7.279 1.00 0.00 H new ATOM 0 HE3 LYS A 56 9.557 -0.092 -5.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 9.783 -2.252 -6.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 8.615 -2.348 -5.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.132 -2.247 -7.116 1.00 0.00 H new ATOM 890 N ARG A 57 9.152 2.080 -0.778 1.00 0.00 N ATOM 891 CA ARG A 57 10.307 2.864 -0.260 1.00 0.00 C ATOM 892 C ARG A 57 11.577 2.010 -0.311 1.00 0.00 C ATOM 893 O ARG A 57 12.681 2.514 -0.291 1.00 0.00 O ATOM 894 CB ARG A 57 9.944 3.199 1.185 1.00 0.00 C ATOM 895 CG ARG A 57 10.841 4.331 1.687 1.00 0.00 C ATOM 896 CD ARG A 57 11.134 4.128 3.174 1.00 0.00 C ATOM 897 NE ARG A 57 9.797 3.959 3.808 1.00 0.00 N ATOM 898 CZ ARG A 57 9.290 4.923 4.526 1.00 0.00 C ATOM 899 NH1 ARG A 57 9.806 5.211 5.689 1.00 0.00 N ATOM 900 NH2 ARG A 57 8.266 5.600 4.082 1.00 0.00 N ATOM 0 H ARG A 57 8.844 1.314 -0.179 1.00 0.00 H new ATOM 0 HA ARG A 57 10.498 3.762 -0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.897 3.495 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.065 2.318 1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 57 11.772 4.349 1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 57 10.353 5.293 1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 57 11.762 3.252 3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 57 11.665 4.983 3.593 1.00 0.00 H new ATOM 0 HE ARG A 57 9.278 3.090 3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 57 10.606 4.682 6.037 1.00 0.00 H new ATOM 0 HH12 ARG A 57 9.410 5.965 6.250 1.00 0.00 H new ATOM 0 HH21 ARG A 57 7.862 5.375 3.173 1.00 0.00 H new ATOM 0 HH22 ARG A 57 7.870 6.354 4.644 1.00 0.00 H new ATOM 914 N SER A 58 11.421 0.715 -0.380 1.00 0.00 N ATOM 915 CA SER A 58 12.609 -0.183 -0.436 1.00 0.00 C ATOM 916 C SER A 58 12.182 -1.593 -0.850 1.00 0.00 C ATOM 917 O SER A 58 11.022 -1.946 -0.783 1.00 0.00 O ATOM 918 CB SER A 58 13.171 -0.190 0.985 1.00 0.00 C ATOM 919 OG SER A 58 13.961 0.975 1.183 1.00 0.00 O ATOM 0 H SER A 58 10.519 0.240 -0.400 1.00 0.00 H new ATOM 0 HA SER A 58 13.348 0.154 -1.163 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.358 -0.219 1.710 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.774 -1.084 1.146 1.00 0.00 H new ATOM 0 HG SER A 58 13.844 1.582 0.423 1.00 0.00 H new ATOM 925 N GLY A 59 13.111 -2.402 -1.281 1.00 0.00 N ATOM 926 CA GLY A 59 12.754 -3.787 -1.700 1.00 0.00 C ATOM 927 C GLY A 59 13.405 -4.798 -0.754 1.00 0.00 C ATOM 928 O GLY A 59 13.977 -5.781 -1.182 1.00 0.00 O ATOM 0 H GLY A 59 14.100 -2.164 -1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.671 -3.912 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 59 13.087 -3.965 -2.722 1.00 0.00 H new ATOM 932 N ARG A 60 13.323 -4.569 0.529 1.00 0.00 N ATOM 933 CA ARG A 60 13.937 -5.522 1.495 1.00 0.00 C ATOM 934 C ARG A 60 12.996 -5.766 2.679 1.00 0.00 C ATOM 935 O ARG A 60 11.979 -5.116 2.820 1.00 0.00 O ATOM 936 CB ARG A 60 15.221 -4.836 1.965 1.00 0.00 C ATOM 937 CG ARG A 60 14.871 -3.681 2.905 1.00 0.00 C ATOM 938 CD ARG A 60 15.967 -2.617 2.837 1.00 0.00 C ATOM 939 NE ARG A 60 17.149 -3.236 3.498 1.00 0.00 N ATOM 940 CZ ARG A 60 18.199 -2.512 3.776 1.00 0.00 C ATOM 941 NH1 ARG A 60 18.194 -1.228 3.537 1.00 0.00 N ATOM 942 NH2 ARG A 60 19.256 -3.072 4.299 1.00 0.00 N ATOM 0 H ARG A 60 12.858 -3.764 0.949 1.00 0.00 H new ATOM 0 HA ARG A 60 14.133 -6.494 1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 60 15.862 -5.553 2.477 1.00 0.00 H new ATOM 0 HB3 ARG A 60 15.781 -4.463 1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 60 13.911 -3.248 2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 60 14.768 -4.048 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 60 16.189 -2.345 1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 60 15.662 -1.704 3.348 1.00 0.00 H new ATOM 0 HE ARG A 60 17.138 -4.228 3.734 1.00 0.00 H new ATOM 0 HH11 ARG A 60 17.368 -0.788 3.132 1.00 0.00 H new ATOM 0 HH12 ARG A 60 19.016 -0.665 3.756 1.00 0.00 H new ATOM 0 HH21 ARG A 60 19.261 -4.074 4.490 1.00 0.00 H new ATOM 0 HH22 ARG A 60 20.077 -2.508 4.517 1.00 0.00 H new ATOM 956 N CYS A 61 13.330 -6.698 3.528 1.00 0.00 N ATOM 957 CA CYS A 61 12.461 -6.991 4.706 1.00 0.00 C ATOM 958 C CYS A 61 13.225 -6.687 6.000 1.00 0.00 C ATOM 959 O CYS A 61 14.068 -7.451 6.424 1.00 0.00 O ATOM 960 CB CYS A 61 12.146 -8.494 4.590 1.00 0.00 C ATOM 961 SG CYS A 61 11.763 -9.197 6.222 1.00 0.00 S ATOM 0 H CYS A 61 14.170 -7.272 3.458 1.00 0.00 H new ATOM 0 HA CYS A 61 11.553 -6.388 4.727 1.00 0.00 H new ATOM 0 HB2 CYS A 61 11.302 -8.643 3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 61 12.997 -9.017 4.154 1.00 0.00 H new ATOM 966 N ARG A 62 12.937 -5.587 6.638 1.00 0.00 N ATOM 967 CA ARG A 62 13.659 -5.263 7.905 1.00 0.00 C ATOM 968 C ARG A 62 12.977 -5.937 9.100 1.00 0.00 C ATOM 969 O ARG A 62 13.032 -5.451 10.211 1.00 0.00 O ATOM 970 CB ARG A 62 13.580 -3.744 8.034 1.00 0.00 C ATOM 971 CG ARG A 62 14.988 -3.181 8.217 1.00 0.00 C ATOM 972 CD ARG A 62 14.902 -1.765 8.789 1.00 0.00 C ATOM 973 NE ARG A 62 15.108 -0.868 7.620 1.00 0.00 N ATOM 974 CZ ARG A 62 14.143 -0.686 6.762 1.00 0.00 C ATOM 975 NH1 ARG A 62 13.003 -0.193 7.161 1.00 0.00 N ATOM 976 NH2 ARG A 62 14.316 -1.000 5.507 1.00 0.00 N ATOM 0 H ARG A 62 12.240 -4.903 6.343 1.00 0.00 H new ATOM 0 HA ARG A 62 14.689 -5.619 7.888 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.117 -3.315 7.145 1.00 0.00 H new ATOM 0 HB3 ARG A 62 12.953 -3.471 8.883 1.00 0.00 H new ATOM 0 HG2 ARG A 62 15.563 -3.821 8.887 1.00 0.00 H new ATOM 0 HG3 ARG A 62 15.512 -3.167 7.262 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.935 -1.586 9.259 1.00 0.00 H new ATOM 0 HD3 ARG A 62 15.662 -1.600 9.553 1.00 0.00 H new ATOM 0 HE ARG A 62 16.003 -0.396 7.490 1.00 0.00 H new ATOM 0 HH11 ARG A 62 12.868 0.049 8.143 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.247 -0.050 6.491 1.00 0.00 H new ATOM 0 HH21 ARG A 62 15.207 -1.388 5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.561 -0.857 4.837 1.00 0.00 H new ATOM 990 N ALA A 63 12.337 -7.054 8.883 1.00 0.00 N ATOM 991 CA ALA A 63 11.654 -7.752 10.010 1.00 0.00 C ATOM 992 C ALA A 63 11.330 -9.197 9.621 1.00 0.00 C ATOM 993 CB ALA A 63 10.369 -6.958 10.247 1.00 0.00 C ATOM 0 H ALA A 63 12.258 -7.513 7.976 1.00 0.00 H new ATOM 0 HA ALA A 63 12.275 -7.798 10.904 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.808 -7.410 11.065 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.619 -5.929 10.504 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.763 -6.968 9.341 1.00 0.00 H new