USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 436 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 7 LYS NZ :NH3+ -155:sc= 0.864 (180deg=0) USER MOD Set 1.2: A 9 ASN : amide:sc= 1.28 K(o=2.1,f=-9.9!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 91:sc= 0.356 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00409 USER MOD Single : A 28 GLN : amide:sc= 0.397 X(o=0.4,f=0) USER MOD Single : A 30 THR OG1 : rot 99:sc= 1.28 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -176:sc= 1.24 (180deg=1.21) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 ASN : amide:sc= 0.822 K(o=0.82,f=-0.81) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 61 GLN : amide:sc= -0.0957 K(o=-0.096,f=-1) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.299 3.855 -1.065 1.00 0.00 N ATOM 34 CA GLU A 3 -20.946 3.463 -1.392 1.00 0.00 C ATOM 35 C GLU A 3 -19.980 4.538 -0.903 1.00 0.00 C ATOM 36 O GLU A 3 -20.360 5.695 -0.677 1.00 0.00 O ATOM 37 CB GLU A 3 -20.822 3.331 -2.921 1.00 0.00 C ATOM 38 CG GLU A 3 -21.989 2.650 -3.655 1.00 0.00 C ATOM 39 CD GLU A 3 -22.006 1.120 -3.576 1.00 0.00 C ATOM 40 OE1 GLU A 3 -21.372 0.522 -4.476 1.00 0.00 O ATOM 41 OE2 GLU A 3 -22.713 0.525 -2.729 1.00 0.00 O ATOM 0 HA GLU A 3 -20.709 2.512 -0.915 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.694 4.330 -3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.911 2.774 -3.141 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -22.925 3.029 -3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -21.958 2.943 -4.704 1.00 0.00 H new ATOM 48 N VAL A 4 -18.716 4.152 -0.788 1.00 0.00 N ATOM 49 CA VAL A 4 -17.612 4.993 -0.362 1.00 0.00 C ATOM 50 C VAL A 4 -16.476 4.808 -1.372 1.00 0.00 C ATOM 51 O VAL A 4 -16.502 3.880 -2.183 1.00 0.00 O ATOM 52 CB VAL A 4 -17.222 4.664 1.099 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.336 5.093 2.068 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.901 3.176 1.332 1.00 0.00 C ATOM 0 H VAL A 4 -18.422 3.199 -1.000 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.882 6.049 -0.352 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.309 5.228 1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.042 4.853 3.090 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.501 6.167 1.981 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.256 4.564 1.821 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.636 3.020 2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.774 2.572 1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.065 2.881 0.698 1.00 0.00 H new ATOM 64 N THR A 5 -15.475 5.680 -1.313 1.00 0.00 N ATOM 65 CA THR A 5 -14.309 5.686 -2.180 1.00 0.00 C ATOM 66 C THR A 5 -13.099 5.694 -1.256 1.00 0.00 C ATOM 67 O THR A 5 -12.868 6.670 -0.536 1.00 0.00 O ATOM 68 CB THR A 5 -14.342 6.913 -3.116 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.569 6.979 -3.823 1.00 0.00 O ATOM 70 CG2 THR A 5 -13.192 6.873 -4.129 1.00 0.00 C ATOM 0 H THR A 5 -15.457 6.435 -0.627 1.00 0.00 H new ATOM 0 HA THR A 5 -14.277 4.814 -2.834 1.00 0.00 H new ATOM 0 HB THR A 5 -14.235 7.796 -2.486 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.567 7.765 -4.408 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.244 7.751 -4.773 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.240 6.868 -3.598 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.274 5.972 -4.737 1.00 0.00 H new ATOM 78 N ILE A 6 -12.385 4.575 -1.181 1.00 0.00 N ATOM 79 CA ILE A 6 -11.202 4.457 -0.348 1.00 0.00 C ATOM 80 C ILE A 6 -10.016 4.762 -1.256 1.00 0.00 C ATOM 81 O ILE A 6 -9.845 4.119 -2.297 1.00 0.00 O ATOM 82 CB ILE A 6 -11.110 3.066 0.315 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.373 2.808 1.172 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.830 3.002 1.166 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.332 1.515 1.990 1.00 0.00 C ATOM 0 H ILE A 6 -12.614 3.726 -1.698 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.228 5.157 0.487 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.061 2.287 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.513 3.649 1.852 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.243 2.780 0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.756 2.023 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.961 3.164 0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.865 3.774 1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.256 1.415 2.559 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.226 0.663 1.319 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.485 1.545 2.675 1.00 0.00 H new ATOM 97 N LYS A 7 -9.240 5.788 -0.902 1.00 0.00 N ATOM 98 CA LYS A 7 -8.061 6.152 -1.669 1.00 0.00 C ATOM 99 C LYS A 7 -6.927 5.376 -1.022 1.00 0.00 C ATOM 100 O LYS A 7 -6.820 5.329 0.205 1.00 0.00 O ATOM 101 CB LYS A 7 -7.774 7.659 -1.627 1.00 0.00 C ATOM 102 CG LYS A 7 -6.845 8.019 -2.802 1.00 0.00 C ATOM 103 CD LYS A 7 -6.028 9.286 -2.578 1.00 0.00 C ATOM 104 CE LYS A 7 -4.803 9.008 -1.704 1.00 0.00 C ATOM 105 NZ LYS A 7 -4.012 10.227 -1.431 1.00 0.00 N ATOM 0 H LYS A 7 -9.412 6.378 -0.088 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.192 5.915 -2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.704 8.223 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.307 7.928 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.164 7.187 -2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.446 8.141 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.708 9.690 -3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.651 10.045 -2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.127 8.570 -0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.169 8.271 -2.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.027 9.963 -1.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.037 10.851 -2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.415 10.726 -0.612 1.00 0.00 H new ATOM 119 N ALA A 8 -6.101 4.761 -1.845 1.00 0.00 N ATOM 120 CA ALA A 8 -4.966 3.966 -1.455 1.00 0.00 C ATOM 121 C ALA A 8 -3.715 4.644 -2.006 1.00 0.00 C ATOM 122 O ALA A 8 -3.697 5.143 -3.133 1.00 0.00 O ATOM 123 CB ALA A 8 -5.183 2.541 -1.976 1.00 0.00 C ATOM 0 H ALA A 8 -6.215 4.809 -2.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.844 3.892 -0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.335 1.917 -1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.096 2.131 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.273 2.560 -3.062 1.00 0.00 H new ATOM 129 N ASN A 9 -2.687 4.707 -1.170 1.00 0.00 N ATOM 130 CA ASN A 9 -1.379 5.278 -1.441 1.00 0.00 C ATOM 131 C ASN A 9 -0.355 4.150 -1.326 1.00 0.00 C ATOM 132 O ASN A 9 -0.404 3.388 -0.354 1.00 0.00 O ATOM 133 CB ASN A 9 -1.012 6.332 -0.401 1.00 0.00 C ATOM 134 CG ASN A 9 -1.982 7.492 -0.314 1.00 0.00 C ATOM 135 OD1 ASN A 9 -1.919 8.437 -1.091 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.889 7.455 0.644 1.00 0.00 N ATOM 0 H ASN A 9 -2.752 4.335 -0.222 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.390 5.739 -2.429 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.949 5.853 0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.020 6.721 -0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.553 8.222 0.747 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.926 6.659 1.281 1.00 0.00 H new ATOM 143 N LEU A 10 0.553 4.006 -2.288 1.00 0.00 N ATOM 144 CA LEU A 10 1.602 2.987 -2.313 1.00 0.00 C ATOM 145 C LEU A 10 2.941 3.712 -2.279 1.00 0.00 C ATOM 146 O LEU A 10 3.195 4.573 -3.127 1.00 0.00 O ATOM 147 CB LEU A 10 1.518 2.142 -3.594 1.00 0.00 C ATOM 148 CG LEU A 10 0.242 1.287 -3.692 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.286 1.265 -5.136 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.514 -0.137 -3.210 1.00 0.00 C ATOM 0 H LEU A 10 0.580 4.619 -3.103 1.00 0.00 H new ATOM 0 HA LEU A 10 1.487 2.318 -1.460 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.568 2.804 -4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.388 1.487 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.518 1.734 -3.051 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.188 0.655 -5.184 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.517 2.281 -5.454 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.473 0.842 -5.795 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.399 -0.728 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.291 -0.588 -3.828 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.845 -0.113 -2.172 1.00 0.00 H new ATOM 162 N ILE A 11 3.798 3.349 -1.327 1.00 0.00 N ATOM 163 CA ILE A 11 5.126 3.918 -1.133 1.00 0.00 C ATOM 164 C ILE A 11 6.077 2.732 -1.217 1.00 0.00 C ATOM 165 O ILE A 11 6.052 1.844 -0.357 1.00 0.00 O ATOM 166 CB ILE A 11 5.197 4.697 0.198 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.107 5.796 0.198 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.590 5.332 0.357 1.00 0.00 C ATOM 169 CD1 ILE A 11 4.043 6.653 1.461 1.00 0.00 C ATOM 0 H ILE A 11 3.576 2.623 -0.645 1.00 0.00 H new ATOM 0 HA ILE A 11 5.394 4.660 -1.885 1.00 0.00 H new ATOM 0 HB ILE A 11 5.027 4.017 1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.275 6.451 -0.657 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.137 5.322 0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.635 5.881 1.298 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.349 4.549 0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.775 6.016 -0.471 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.248 7.391 1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.840 6.017 2.322 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.996 7.163 1.603 1.00 0.00 H new ATOM 181 N PHE A 12 6.820 2.662 -2.318 1.00 0.00 N ATOM 182 CA PHE A 12 7.767 1.596 -2.596 1.00 0.00 C ATOM 183 C PHE A 12 9.150 1.892 -2.022 1.00 0.00 C ATOM 184 O PHE A 12 9.512 3.046 -1.780 1.00 0.00 O ATOM 185 CB PHE A 12 7.874 1.459 -4.123 1.00 0.00 C ATOM 186 CG PHE A 12 6.590 1.042 -4.820 1.00 0.00 C ATOM 187 CD1 PHE A 12 6.005 -0.197 -4.512 1.00 0.00 C ATOM 188 CD2 PHE A 12 6.006 1.853 -5.812 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.875 -0.642 -5.213 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.863 1.416 -6.505 1.00 0.00 C ATOM 191 CZ PHE A 12 4.301 0.161 -6.214 1.00 0.00 C ATOM 0 H PHE A 12 6.776 3.364 -3.057 1.00 0.00 H new ATOM 0 HA PHE A 12 7.412 0.677 -2.129 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.201 2.413 -4.537 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.649 0.729 -4.354 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.428 -0.811 -3.731 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.438 2.816 -6.042 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.444 -1.605 -4.983 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.417 2.045 -7.261 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.433 -0.184 -6.756 1.00 0.00 H new ATOM 201 N ALA A 13 9.941 0.835 -1.833 1.00 0.00 N ATOM 202 CA ALA A 13 11.312 0.903 -1.341 1.00 0.00 C ATOM 203 C ALA A 13 12.204 1.510 -2.442 1.00 0.00 C ATOM 204 O ALA A 13 13.295 2.002 -2.166 1.00 0.00 O ATOM 205 CB ALA A 13 11.779 -0.505 -0.955 1.00 0.00 C ATOM 0 H ALA A 13 9.634 -0.119 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 13 11.375 1.536 -0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.804 -0.460 -0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.130 -0.903 -0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.736 -1.155 -1.829 1.00 0.00 H new ATOM 211 N ASN A 14 11.727 1.484 -3.692 1.00 0.00 N ATOM 212 CA ASN A 14 12.371 2.022 -4.888 1.00 0.00 C ATOM 213 C ASN A 14 12.228 3.553 -4.944 1.00 0.00 C ATOM 214 O ASN A 14 12.612 4.163 -5.943 1.00 0.00 O ATOM 215 CB ASN A 14 11.704 1.413 -6.139 1.00 0.00 C ATOM 216 CG ASN A 14 12.294 0.076 -6.546 1.00 0.00 C ATOM 217 OD1 ASN A 14 11.728 -0.975 -6.252 1.00 0.00 O ATOM 218 ND2 ASN A 14 13.398 0.082 -7.263 1.00 0.00 N ATOM 0 H ASN A 14 10.824 1.059 -3.905 1.00 0.00 H new ATOM 0 HA ASN A 14 13.430 1.767 -4.857 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.638 1.289 -5.949 1.00 0.00 H new ATOM 0 HB3 ASN A 14 11.800 2.112 -6.970 1.00 0.00 H new ATOM 0 HD21 ASN A 14 13.801 -0.797 -7.587 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.851 0.966 -7.495 1.00 0.00 H new ATOM 225 N GLY A 15 11.628 4.196 -3.934 1.00 0.00 N ATOM 226 CA GLY A 15 11.424 5.642 -3.892 1.00 0.00 C ATOM 227 C GLY A 15 10.273 6.098 -4.797 1.00 0.00 C ATOM 228 O GLY A 15 9.945 7.287 -4.839 1.00 0.00 O ATOM 0 H GLY A 15 11.266 3.714 -3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.218 5.947 -2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.342 6.144 -4.196 1.00 0.00 H new ATOM 232 N SER A 16 9.679 5.182 -5.556 1.00 0.00 N ATOM 233 CA SER A 16 8.573 5.425 -6.455 1.00 0.00 C ATOM 234 C SER A 16 7.274 5.431 -5.644 1.00 0.00 C ATOM 235 O SER A 16 7.198 4.871 -4.542 1.00 0.00 O ATOM 236 CB SER A 16 8.589 4.325 -7.532 1.00 0.00 C ATOM 237 OG SER A 16 8.977 3.070 -6.989 1.00 0.00 O ATOM 0 H SER A 16 9.975 4.206 -5.555 1.00 0.00 H new ATOM 0 HA SER A 16 8.653 6.392 -6.952 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.599 4.238 -7.980 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.276 4.606 -8.330 1.00 0.00 H new ATOM 0 HG SER A 16 8.180 2.578 -6.699 1.00 0.00 H new ATOM 243 N THR A 17 6.225 6.026 -6.206 1.00 0.00 N ATOM 244 CA THR A 17 4.919 6.108 -5.576 1.00 0.00 C ATOM 245 C THR A 17 3.851 5.753 -6.599 1.00 0.00 C ATOM 246 O THR A 17 4.074 5.841 -7.810 1.00 0.00 O ATOM 247 CB THR A 17 4.688 7.514 -5.003 1.00 0.00 C ATOM 248 OG1 THR A 17 4.925 8.510 -5.979 1.00 0.00 O ATOM 249 CG2 THR A 17 5.578 7.787 -3.790 1.00 0.00 C ATOM 0 H THR A 17 6.263 6.469 -7.124 1.00 0.00 H new ATOM 0 HA THR A 17 4.866 5.401 -4.748 1.00 0.00 H new ATOM 0 HB THR A 17 3.645 7.552 -4.690 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.769 9.395 -5.588 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.384 8.792 -3.415 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.361 7.059 -3.008 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.625 7.705 -4.081 1.00 0.00 H new ATOM 257 N GLN A 18 2.696 5.305 -6.122 1.00 0.00 N ATOM 258 CA GLN A 18 1.560 4.936 -6.951 1.00 0.00 C ATOM 259 C GLN A 18 0.302 5.153 -6.116 1.00 0.00 C ATOM 260 O GLN A 18 0.337 4.942 -4.904 1.00 0.00 O ATOM 261 CB GLN A 18 1.738 3.505 -7.481 1.00 0.00 C ATOM 262 CG GLN A 18 0.588 3.058 -8.393 1.00 0.00 C ATOM 263 CD GLN A 18 1.009 1.910 -9.307 1.00 0.00 C ATOM 264 OE1 GLN A 18 1.058 2.066 -10.525 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.407 0.770 -8.761 1.00 0.00 N ATOM 0 H GLN A 18 2.521 5.186 -5.124 1.00 0.00 H new ATOM 0 HA GLN A 18 1.476 5.555 -7.844 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.677 3.441 -8.031 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.815 2.818 -6.638 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.260 2.746 -7.784 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.253 3.901 -8.997 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.364 0.647 -7.749 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.756 0.016 -9.352 1.00 0.00 H new ATOM 274 N THR A 19 -0.803 5.557 -6.732 1.00 0.00 N ATOM 275 CA THR A 19 -2.050 5.806 -6.021 1.00 0.00 C ATOM 276 C THR A 19 -3.181 5.089 -6.751 1.00 0.00 C ATOM 277 O THR A 19 -3.266 5.136 -7.983 1.00 0.00 O ATOM 278 CB THR A 19 -2.307 7.324 -5.955 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.110 8.052 -5.720 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.312 7.707 -4.869 1.00 0.00 C ATOM 0 H THR A 19 -0.859 5.721 -7.737 1.00 0.00 H new ATOM 0 HA THR A 19 -1.992 5.426 -5.001 1.00 0.00 H new ATOM 0 HB THR A 19 -2.719 7.584 -6.930 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.311 9.010 -5.686 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.454 8.788 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.265 7.216 -5.066 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.935 7.391 -3.896 1.00 0.00 H new ATOM 288 N ALA A 20 -4.036 4.407 -5.997 1.00 0.00 N ATOM 289 CA ALA A 20 -5.198 3.681 -6.493 1.00 0.00 C ATOM 290 C ALA A 20 -6.434 4.158 -5.732 1.00 0.00 C ATOM 291 O ALA A 20 -6.331 4.758 -4.659 1.00 0.00 O ATOM 292 CB ALA A 20 -5.017 2.170 -6.318 1.00 0.00 C ATOM 0 H ALA A 20 -3.934 4.343 -4.984 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.317 3.878 -7.558 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.898 1.652 -6.696 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.138 1.842 -6.872 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.886 1.939 -5.261 1.00 0.00 H new ATOM 298 N GLU A 21 -7.612 3.870 -6.265 1.00 0.00 N ATOM 299 CA GLU A 21 -8.890 4.238 -5.684 1.00 0.00 C ATOM 300 C GLU A 21 -9.837 3.065 -5.920 1.00 0.00 C ATOM 301 O GLU A 21 -9.932 2.543 -7.037 1.00 0.00 O ATOM 302 CB GLU A 21 -9.430 5.511 -6.347 1.00 0.00 C ATOM 303 CG GLU A 21 -8.666 6.758 -5.871 1.00 0.00 C ATOM 304 CD GLU A 21 -9.033 8.037 -6.618 1.00 0.00 C ATOM 305 OE1 GLU A 21 -9.460 7.970 -7.796 1.00 0.00 O ATOM 306 OE2 GLU A 21 -8.852 9.142 -6.060 1.00 0.00 O ATOM 0 H GLU A 21 -7.705 3.357 -7.142 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.791 4.445 -4.619 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.347 5.423 -7.430 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.490 5.622 -6.117 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.857 6.904 -4.808 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.596 6.580 -5.982 1.00 0.00 H new ATOM 313 N PHE A 22 -10.548 2.648 -4.876 1.00 0.00 N ATOM 314 CA PHE A 22 -11.501 1.549 -4.936 1.00 0.00 C ATOM 315 C PHE A 22 -12.823 2.071 -4.394 1.00 0.00 C ATOM 316 O PHE A 22 -12.851 2.680 -3.319 1.00 0.00 O ATOM 317 CB PHE A 22 -10.974 0.340 -4.156 1.00 0.00 C ATOM 318 CG PHE A 22 -9.586 -0.099 -4.578 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.407 -0.958 -5.679 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.462 0.393 -3.890 1.00 0.00 C ATOM 321 CE1 PHE A 22 -8.112 -1.344 -6.068 1.00 0.00 C ATOM 322 CE2 PHE A 22 -7.170 0.028 -4.297 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.991 -0.850 -5.380 1.00 0.00 C ATOM 0 H PHE A 22 -10.475 3.072 -3.951 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.647 1.201 -5.958 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.962 0.582 -3.093 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.664 -0.494 -4.285 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -10.265 -1.321 -6.225 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.594 1.054 -3.046 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.979 -2.022 -6.898 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.310 0.423 -3.776 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.996 -1.143 -5.682 1.00 0.00 H new ATOM 333 N GLN A 23 -13.895 1.886 -5.162 1.00 0.00 N ATOM 334 CA GLN A 23 -15.237 2.317 -4.801 1.00 0.00 C ATOM 335 C GLN A 23 -16.101 1.091 -4.528 1.00 0.00 C ATOM 336 O GLN A 23 -15.814 0.017 -5.065 1.00 0.00 O ATOM 337 CB GLN A 23 -15.851 3.169 -5.920 1.00 0.00 C ATOM 338 CG GLN A 23 -15.075 4.455 -6.201 1.00 0.00 C ATOM 339 CD GLN A 23 -15.839 5.399 -7.127 1.00 0.00 C ATOM 340 OE1 GLN A 23 -16.955 5.824 -6.825 1.00 0.00 O ATOM 341 NE2 GLN A 23 -15.270 5.748 -8.270 1.00 0.00 N ATOM 0 H GLN A 23 -13.850 1.423 -6.070 1.00 0.00 H new ATOM 0 HA GLN A 23 -15.187 2.931 -3.902 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.899 2.576 -6.833 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.876 3.424 -5.651 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -14.865 4.963 -5.260 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -14.114 4.206 -6.651 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.345 5.390 -8.510 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.756 6.375 -8.911 1.00 0.00 H new ATOM 350 N GLY A 24 -17.190 1.249 -3.778 1.00 0.00 N ATOM 351 CA GLY A 24 -18.086 0.166 -3.438 1.00 0.00 C ATOM 352 C GLY A 24 -18.314 0.217 -1.946 1.00 0.00 C ATOM 353 O GLY A 24 -18.340 1.298 -1.347 1.00 0.00 O ATOM 0 H GLY A 24 -17.471 2.149 -3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -19.030 0.267 -3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.656 -0.793 -3.728 1.00 0.00 H new ATOM 357 N THR A 25 -18.550 -0.944 -1.355 1.00 0.00 N ATOM 358 CA THR A 25 -18.765 -1.049 0.070 1.00 0.00 C ATOM 359 C THR A 25 -17.406 -0.949 0.772 1.00 0.00 C ATOM 360 O THR A 25 -16.362 -1.259 0.189 1.00 0.00 O ATOM 361 CB THR A 25 -19.565 -2.319 0.386 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.989 -3.473 -0.192 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.993 -2.208 -0.150 1.00 0.00 C ATOM 0 H THR A 25 -18.597 -1.834 -1.852 1.00 0.00 H new ATOM 0 HA THR A 25 -19.375 -0.230 0.452 1.00 0.00 H new ATOM 0 HB THR A 25 -19.560 -2.414 1.472 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.530 -4.258 0.036 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.542 -3.120 0.085 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.490 -1.355 0.313 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.966 -2.070 -1.231 1.00 0.00 H new ATOM 371 N PHE A 26 -17.426 -0.549 2.044 1.00 0.00 N ATOM 372 CA PHE A 26 -16.243 -0.369 2.876 1.00 0.00 C ATOM 373 C PHE A 26 -15.296 -1.577 2.869 1.00 0.00 C ATOM 374 O PHE A 26 -14.106 -1.417 2.582 1.00 0.00 O ATOM 375 CB PHE A 26 -16.710 0.004 4.290 1.00 0.00 C ATOM 376 CG PHE A 26 -15.606 0.352 5.270 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.774 1.462 5.032 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.428 -0.416 6.437 1.00 0.00 C ATOM 379 CE1 PHE A 26 -13.755 1.788 5.943 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.403 -0.092 7.343 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.562 1.003 7.093 1.00 0.00 C ATOM 0 H PHE A 26 -18.294 -0.336 2.536 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.640 0.437 2.458 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.389 0.853 4.218 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.284 -0.829 4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.919 2.064 4.147 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -16.079 -1.254 6.636 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.120 2.642 5.760 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.263 -0.687 8.233 1.00 0.00 H new ATOM 0 HZ PHE A 26 -12.767 1.243 7.784 1.00 0.00 H new ATOM 391 N GLU A 27 -15.797 -2.782 3.161 1.00 0.00 N ATOM 392 CA GLU A 27 -14.953 -3.973 3.192 1.00 0.00 C ATOM 393 C GLU A 27 -14.421 -4.334 1.806 1.00 0.00 C ATOM 394 O GLU A 27 -13.258 -4.735 1.701 1.00 0.00 O ATOM 395 CB GLU A 27 -15.715 -5.147 3.819 1.00 0.00 C ATOM 396 CG GLU A 27 -14.797 -6.347 4.079 1.00 0.00 C ATOM 397 CD GLU A 27 -15.459 -7.436 4.926 1.00 0.00 C ATOM 398 OE1 GLU A 27 -16.644 -7.769 4.680 1.00 0.00 O ATOM 399 OE2 GLU A 27 -14.763 -8.018 5.795 1.00 0.00 O ATOM 0 H GLU A 27 -16.779 -2.954 3.378 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.085 -3.751 3.813 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -16.169 -4.827 4.757 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -16.528 -5.448 3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.488 -6.774 3.125 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -13.893 -6.003 4.582 1.00 0.00 H new ATOM 406 N GLN A 28 -15.245 -4.188 0.764 1.00 0.00 N ATOM 407 CA GLN A 28 -14.876 -4.501 -0.609 1.00 0.00 C ATOM 408 C GLN A 28 -13.686 -3.646 -1.036 1.00 0.00 C ATOM 409 O GLN A 28 -12.634 -4.179 -1.387 1.00 0.00 O ATOM 410 CB GLN A 28 -16.083 -4.291 -1.538 1.00 0.00 C ATOM 411 CG GLN A 28 -15.767 -4.685 -2.988 1.00 0.00 C ATOM 412 CD GLN A 28 -16.032 -3.558 -3.975 1.00 0.00 C ATOM 413 OE1 GLN A 28 -17.134 -3.450 -4.502 1.00 0.00 O ATOM 414 NE2 GLN A 28 -15.061 -2.704 -4.238 1.00 0.00 N ATOM 0 H GLN A 28 -16.200 -3.843 0.858 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.579 -5.548 -0.677 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -16.925 -4.881 -1.177 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.389 -3.245 -1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -14.722 -4.986 -3.059 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -16.367 -5.552 -3.263 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.152 -2.812 -3.789 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.220 -1.936 -4.890 1.00 0.00 H new ATOM 423 N ALA A 29 -13.845 -2.320 -0.998 1.00 0.00 N ATOM 424 CA ALA A 29 -12.803 -1.377 -1.377 1.00 0.00 C ATOM 425 C ALA A 29 -11.516 -1.644 -0.582 1.00 0.00 C ATOM 426 O ALA A 29 -10.418 -1.555 -1.132 1.00 0.00 O ATOM 427 CB ALA A 29 -13.352 0.046 -1.208 1.00 0.00 C ATOM 0 H ALA A 29 -14.711 -1.872 -0.699 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.525 -1.501 -2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.584 0.768 -1.488 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.224 0.178 -1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.638 0.205 -0.168 1.00 0.00 H new ATOM 433 N THR A 30 -11.640 -2.018 0.694 1.00 0.00 N ATOM 434 CA THR A 30 -10.490 -2.319 1.533 1.00 0.00 C ATOM 435 C THR A 30 -9.798 -3.611 1.051 1.00 0.00 C ATOM 436 O THR A 30 -8.571 -3.664 0.986 1.00 0.00 O ATOM 437 CB THR A 30 -10.957 -2.407 2.998 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.568 -1.195 3.402 1.00 0.00 O ATOM 439 CG2 THR A 30 -9.809 -2.689 3.961 1.00 0.00 C ATOM 0 H THR A 30 -12.538 -2.119 1.167 1.00 0.00 H new ATOM 0 HA THR A 30 -9.746 -1.526 1.461 1.00 0.00 H new ATOM 0 HB THR A 30 -11.666 -3.234 3.037 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.542 -1.288 3.355 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.193 -2.741 4.980 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.341 -3.638 3.701 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.071 -1.890 3.892 1.00 0.00 H new ATOM 447 N SER A 31 -10.555 -4.665 0.716 1.00 0.00 N ATOM 448 CA SER A 31 -10.000 -5.938 0.262 1.00 0.00 C ATOM 449 C SER A 31 -9.292 -5.795 -1.085 1.00 0.00 C ATOM 450 O SER A 31 -8.240 -6.403 -1.287 1.00 0.00 O ATOM 451 CB SER A 31 -11.128 -6.976 0.155 1.00 0.00 C ATOM 452 OG SER A 31 -10.646 -8.265 0.478 1.00 0.00 O ATOM 0 H SER A 31 -11.574 -4.654 0.754 1.00 0.00 H new ATOM 0 HA SER A 31 -9.259 -6.267 0.991 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.943 -6.707 0.827 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.535 -6.976 -0.856 1.00 0.00 H new ATOM 0 HG SER A 31 -11.376 -8.915 0.407 1.00 0.00 H new ATOM 458 N GLU A 32 -9.819 -4.943 -1.964 1.00 0.00 N ATOM 459 CA GLU A 32 -9.261 -4.690 -3.285 1.00 0.00 C ATOM 460 C GLU A 32 -7.881 -4.055 -3.141 1.00 0.00 C ATOM 461 O GLU A 32 -6.945 -4.438 -3.845 1.00 0.00 O ATOM 462 CB GLU A 32 -10.218 -3.818 -4.090 1.00 0.00 C ATOM 463 CG GLU A 32 -11.523 -4.566 -4.391 1.00 0.00 C ATOM 464 CD GLU A 32 -11.631 -4.953 -5.855 1.00 0.00 C ATOM 465 OE1 GLU A 32 -12.179 -4.152 -6.644 1.00 0.00 O ATOM 466 OE2 GLU A 32 -11.184 -6.069 -6.200 1.00 0.00 O ATOM 0 H GLU A 32 -10.661 -4.401 -1.771 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.139 -5.626 -3.829 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.437 -2.905 -3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.743 -3.517 -5.024 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.578 -5.463 -3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.372 -3.939 -4.118 1.00 0.00 H new ATOM 473 N ALA A 33 -7.728 -3.136 -2.182 1.00 0.00 N ATOM 474 CA ALA A 33 -6.448 -2.492 -1.934 1.00 0.00 C ATOM 475 C ALA A 33 -5.415 -3.557 -1.531 1.00 0.00 C ATOM 476 O ALA A 33 -4.273 -3.512 -1.995 1.00 0.00 O ATOM 477 CB ALA A 33 -6.602 -1.413 -0.864 1.00 0.00 C ATOM 0 H ALA A 33 -8.480 -2.826 -1.567 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.094 -2.001 -2.841 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.638 -0.937 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.319 -0.665 -1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.959 -1.866 0.061 1.00 0.00 H new ATOM 483 N TYR A 34 -5.807 -4.542 -0.714 1.00 0.00 N ATOM 484 CA TYR A 34 -4.915 -5.617 -0.281 1.00 0.00 C ATOM 485 C TYR A 34 -4.655 -6.608 -1.431 1.00 0.00 C ATOM 486 O TYR A 34 -3.582 -7.212 -1.480 1.00 0.00 O ATOM 487 CB TYR A 34 -5.509 -6.341 0.941 1.00 0.00 C ATOM 488 CG TYR A 34 -5.788 -5.503 2.184 1.00 0.00 C ATOM 489 CD1 TYR A 34 -4.933 -4.448 2.558 1.00 0.00 C ATOM 490 CD2 TYR A 34 -6.889 -5.819 3.009 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.202 -3.698 3.717 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.147 -5.087 4.184 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.310 -4.006 4.535 1.00 0.00 C ATOM 494 OH TYR A 34 -6.552 -3.249 5.642 1.00 0.00 O ATOM 0 H TYR A 34 -6.752 -4.614 -0.336 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.959 -5.179 0.007 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.444 -6.810 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.827 -7.144 1.222 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.069 -4.214 1.954 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.543 -6.634 2.735 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.553 -2.877 3.984 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -7.983 -5.352 4.815 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.350 -3.585 6.100 1.00 0.00 H new ATOM 504 N ALA A 35 -5.603 -6.764 -2.363 1.00 0.00 N ATOM 505 CA ALA A 35 -5.501 -7.647 -3.522 1.00 0.00 C ATOM 506 C ALA A 35 -4.450 -7.082 -4.480 1.00 0.00 C ATOM 507 O ALA A 35 -3.489 -7.767 -4.818 1.00 0.00 O ATOM 508 CB ALA A 35 -6.875 -7.800 -4.191 1.00 0.00 C ATOM 0 H ALA A 35 -6.490 -6.261 -2.326 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.184 -8.644 -3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.788 -8.460 -5.054 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.581 -8.226 -3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.232 -6.823 -4.516 1.00 0.00 H new ATOM 514 N TYR A 36 -4.581 -5.812 -4.869 1.00 0.00 N ATOM 515 CA TYR A 36 -3.633 -5.143 -5.760 1.00 0.00 C ATOM 516 C TYR A 36 -2.250 -5.122 -5.091 1.00 0.00 C ATOM 517 O TYR A 36 -1.226 -5.236 -5.762 1.00 0.00 O ATOM 518 CB TYR A 36 -4.187 -3.736 -6.056 1.00 0.00 C ATOM 519 CG TYR A 36 -3.517 -2.944 -7.170 1.00 0.00 C ATOM 520 CD1 TYR A 36 -2.189 -2.490 -7.042 1.00 0.00 C ATOM 521 CD2 TYR A 36 -4.259 -2.585 -8.313 1.00 0.00 C ATOM 522 CE1 TYR A 36 -1.594 -1.721 -8.059 1.00 0.00 C ATOM 523 CE2 TYR A 36 -3.681 -1.792 -9.320 1.00 0.00 C ATOM 524 CZ TYR A 36 -2.335 -1.378 -9.209 1.00 0.00 C ATOM 525 OH TYR A 36 -1.783 -0.591 -10.174 1.00 0.00 O ATOM 0 H TYR A 36 -5.353 -5.216 -4.572 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.513 -5.666 -6.709 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.245 -3.834 -6.300 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.125 -3.149 -5.140 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.623 -2.735 -6.155 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.280 -2.922 -8.416 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.570 -1.393 -7.959 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.267 -1.499 -10.179 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.432 -0.455 -10.896 1.00 0.00 H new ATOM 535 N ALA A 37 -2.182 -4.985 -3.760 1.00 0.00 N ATOM 536 CA ALA A 37 -0.904 -4.982 -3.055 1.00 0.00 C ATOM 537 C ALA A 37 -0.248 -6.364 -3.130 1.00 0.00 C ATOM 538 O ALA A 37 0.974 -6.478 -3.059 1.00 0.00 O ATOM 539 CB ALA A 37 -1.101 -4.579 -1.592 1.00 0.00 C ATOM 0 H ALA A 37 -2.997 -4.875 -3.156 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.250 -4.255 -3.536 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.138 -4.582 -1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.534 -3.580 -1.545 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.772 -5.288 -1.106 1.00 0.00 H new ATOM 545 N ASP A 38 -1.043 -7.421 -3.296 1.00 0.00 N ATOM 546 CA ASP A 38 -0.548 -8.782 -3.364 1.00 0.00 C ATOM 547 C ASP A 38 0.299 -9.039 -4.601 1.00 0.00 C ATOM 548 O ASP A 38 1.296 -9.752 -4.485 1.00 0.00 O ATOM 549 CB ASP A 38 -1.703 -9.780 -3.301 1.00 0.00 C ATOM 550 CG ASP A 38 -1.188 -11.101 -2.757 1.00 0.00 C ATOM 551 OD1 ASP A 38 -0.832 -11.130 -1.559 1.00 0.00 O ATOM 552 OD2 ASP A 38 -1.141 -12.108 -3.498 1.00 0.00 O ATOM 0 H ASP A 38 -2.056 -7.348 -3.387 1.00 0.00 H new ATOM 0 HA ASP A 38 0.098 -8.921 -2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.498 -9.395 -2.663 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.131 -9.923 -4.293 1.00 0.00 H new ATOM 557 N THR A 39 -0.031 -8.451 -5.760 1.00 0.00 N ATOM 558 CA THR A 39 0.798 -8.679 -6.949 1.00 0.00 C ATOM 559 C THR A 39 2.162 -8.017 -6.741 1.00 0.00 C ATOM 560 O THR A 39 3.194 -8.574 -7.108 1.00 0.00 O ATOM 561 CB THR A 39 0.112 -8.225 -8.260 1.00 0.00 C ATOM 562 OG1 THR A 39 0.707 -8.896 -9.368 1.00 0.00 O ATOM 563 CG2 THR A 39 0.124 -6.730 -8.585 1.00 0.00 C ATOM 0 H THR A 39 -0.834 -7.837 -5.897 1.00 0.00 H new ATOM 0 HA THR A 39 0.940 -9.753 -7.070 1.00 0.00 H new ATOM 0 HB THR A 39 -0.933 -8.481 -8.088 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.271 -8.609 -10.197 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.391 -6.559 -9.530 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.383 -6.181 -7.791 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.154 -6.383 -8.665 1.00 0.00 H new ATOM 571 N LEU A 40 2.176 -6.831 -6.128 1.00 0.00 N ATOM 572 CA LEU A 40 3.389 -6.065 -5.868 1.00 0.00 C ATOM 573 C LEU A 40 4.272 -6.768 -4.836 1.00 0.00 C ATOM 574 O LEU A 40 5.490 -6.613 -4.857 1.00 0.00 O ATOM 575 CB LEU A 40 3.014 -4.652 -5.393 1.00 0.00 C ATOM 576 CG LEU A 40 2.177 -3.840 -6.405 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.567 -2.609 -5.730 1.00 0.00 C ATOM 578 CD2 LEU A 40 3.013 -3.398 -7.606 1.00 0.00 C ATOM 0 H LEU A 40 1.329 -6.372 -5.794 1.00 0.00 H new ATOM 0 HA LEU A 40 3.961 -5.989 -6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.456 -4.732 -4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.928 -4.102 -5.172 1.00 0.00 H new ATOM 0 HG LEU A 40 1.382 -4.494 -6.763 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.980 -2.048 -6.458 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.922 -2.926 -4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.364 -1.975 -5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.388 -2.830 -8.295 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.838 -2.773 -7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.410 -4.276 -8.116 1.00 0.00 H new ATOM 590 N LYS A 41 3.679 -7.580 -3.959 1.00 0.00 N ATOM 591 CA LYS A 41 4.387 -8.306 -2.912 1.00 0.00 C ATOM 592 C LYS A 41 5.469 -9.254 -3.447 1.00 0.00 C ATOM 593 O LYS A 41 6.385 -9.604 -2.704 1.00 0.00 O ATOM 594 CB LYS A 41 3.342 -9.059 -2.070 1.00 0.00 C ATOM 595 CG LYS A 41 3.768 -9.329 -0.618 1.00 0.00 C ATOM 596 CD LYS A 41 2.656 -10.057 0.153 1.00 0.00 C ATOM 597 CE LYS A 41 2.591 -11.520 -0.291 1.00 0.00 C ATOM 598 NZ LYS A 41 1.259 -12.130 -0.112 1.00 0.00 N ATOM 0 H LYS A 41 2.674 -7.752 -3.960 1.00 0.00 H new ATOM 0 HA LYS A 41 4.930 -7.587 -2.298 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.417 -8.483 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.122 -10.011 -2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.677 -9.930 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.003 -8.387 -0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.847 -10.001 1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.697 -9.570 -0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.874 -11.586 -1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.325 -12.096 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.301 -13.137 -0.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.965 -12.037 0.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.571 -11.646 -0.723 1.00 0.00 H new ATOM 612 N GLN A 42 5.375 -9.690 -4.707 1.00 0.00 N ATOM 613 CA GLN A 42 6.342 -10.601 -5.297 1.00 0.00 C ATOM 614 C GLN A 42 7.729 -9.961 -5.447 1.00 0.00 C ATOM 615 O GLN A 42 8.694 -10.492 -4.904 1.00 0.00 O ATOM 616 CB GLN A 42 5.810 -11.128 -6.642 1.00 0.00 C ATOM 617 CG GLN A 42 6.683 -12.255 -7.226 1.00 0.00 C ATOM 618 CD GLN A 42 6.939 -12.079 -8.721 1.00 0.00 C ATOM 619 OE1 GLN A 42 6.396 -12.812 -9.548 1.00 0.00 O ATOM 620 NE2 GLN A 42 7.786 -11.138 -9.109 1.00 0.00 N ATOM 0 H GLN A 42 4.624 -9.417 -5.341 1.00 0.00 H new ATOM 0 HA GLN A 42 6.471 -11.444 -4.618 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.793 -11.495 -6.507 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.760 -10.306 -7.356 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.636 -12.283 -6.698 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.195 -13.215 -7.054 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.231 -10.535 -8.417 1.00 0.00 H new ATOM 0 HE22 GLN A 42 7.993 -11.016 -10.100 1.00 0.00 H new ATOM 629 N ASP A 43 7.856 -8.867 -6.201 1.00 0.00 N ATOM 630 CA ASP A 43 9.135 -8.193 -6.445 1.00 0.00 C ATOM 631 C ASP A 43 9.484 -7.105 -5.433 1.00 0.00 C ATOM 632 O ASP A 43 10.661 -6.804 -5.262 1.00 0.00 O ATOM 633 CB ASP A 43 9.124 -7.596 -7.860 1.00 0.00 C ATOM 634 CG ASP A 43 10.466 -6.968 -8.245 1.00 0.00 C ATOM 635 OD1 ASP A 43 11.445 -7.722 -8.456 1.00 0.00 O ATOM 636 OD2 ASP A 43 10.514 -5.730 -8.425 1.00 0.00 O ATOM 0 H ASP A 43 7.066 -8.419 -6.665 1.00 0.00 H new ATOM 0 HA ASP A 43 9.907 -8.955 -6.336 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.873 -8.377 -8.578 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.341 -6.840 -7.925 1.00 0.00 H new ATOM 641 N ASN A 44 8.493 -6.528 -4.745 1.00 0.00 N ATOM 642 CA ASN A 44 8.737 -5.465 -3.762 1.00 0.00 C ATOM 643 C ASN A 44 8.927 -6.008 -2.343 1.00 0.00 C ATOM 644 O ASN A 44 9.517 -5.327 -1.502 1.00 0.00 O ATOM 645 CB ASN A 44 7.560 -4.477 -3.722 1.00 0.00 C ATOM 646 CG ASN A 44 7.324 -3.715 -5.019 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.761 -2.580 -5.176 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.587 -4.275 -5.964 1.00 0.00 N ATOM 0 H ASN A 44 7.510 -6.780 -4.851 1.00 0.00 H new ATOM 0 HA ASN A 44 9.654 -4.970 -4.083 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.652 -5.024 -3.468 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.734 -3.759 -2.921 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.383 -3.763 -6.822 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.223 -5.219 -5.835 1.00 0.00 H new ATOM 655 N GLY A 45 8.457 -7.229 -2.073 1.00 0.00 N ATOM 656 CA GLY A 45 8.537 -7.859 -0.765 1.00 0.00 C ATOM 657 C GLY A 45 7.263 -7.575 0.023 1.00 0.00 C ATOM 658 O GLY A 45 6.268 -7.089 -0.522 1.00 0.00 O ATOM 0 H GLY A 45 8.003 -7.813 -2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.674 -8.935 -0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.403 -7.482 -0.222 1.00 0.00 H new ATOM 662 N GLU A 46 7.269 -7.927 1.309 1.00 0.00 N ATOM 663 CA GLU A 46 6.117 -7.703 2.177 1.00 0.00 C ATOM 664 C GLU A 46 5.774 -6.213 2.273 1.00 0.00 C ATOM 665 O GLU A 46 6.564 -5.334 1.926 1.00 0.00 O ATOM 666 CB GLU A 46 6.376 -8.244 3.590 1.00 0.00 C ATOM 667 CG GLU A 46 6.479 -9.768 3.642 1.00 0.00 C ATOM 668 CD GLU A 46 6.335 -10.271 5.079 1.00 0.00 C ATOM 669 OE1 GLU A 46 7.029 -9.760 5.987 1.00 0.00 O ATOM 670 OE2 GLU A 46 5.479 -11.152 5.331 1.00 0.00 O ATOM 0 H GLU A 46 8.063 -8.370 1.772 1.00 0.00 H new ATOM 0 HA GLU A 46 5.277 -8.237 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.299 -7.811 3.974 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.572 -7.918 4.250 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.704 -10.211 3.017 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.438 -10.087 3.234 1.00 0.00 H new ATOM 677 N TRP A 47 4.586 -5.922 2.787 1.00 0.00 N ATOM 678 CA TRP A 47 4.073 -4.580 2.985 1.00 0.00 C ATOM 679 C TRP A 47 3.157 -4.562 4.203 1.00 0.00 C ATOM 680 O TRP A 47 2.631 -5.594 4.644 1.00 0.00 O ATOM 681 CB TRP A 47 3.338 -4.106 1.725 1.00 0.00 C ATOM 682 CG TRP A 47 2.285 -5.036 1.208 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.475 -5.956 0.239 1.00 0.00 C ATOM 684 CD2 TRP A 47 0.905 -5.201 1.653 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.316 -6.680 0.052 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.331 -6.290 0.935 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.086 -4.559 2.605 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.977 -6.734 1.173 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -1.224 -5.003 2.861 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.752 -6.098 2.156 1.00 0.00 C ATOM 0 H TRP A 47 3.931 -6.644 3.088 1.00 0.00 H new ATOM 0 HA TRP A 47 4.899 -3.892 3.166 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.875 -3.142 1.936 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.073 -3.942 0.937 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.395 -6.103 -0.307 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.202 -7.411 -0.650 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.472 -3.709 3.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.385 -7.558 0.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.827 -4.500 3.603 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.751 -6.449 2.370 1.00 0.00 H new ATOM 701 N THR A 48 2.947 -3.363 4.718 1.00 0.00 N ATOM 702 CA THR A 48 2.118 -3.055 5.868 1.00 0.00 C ATOM 703 C THR A 48 1.093 -2.017 5.433 1.00 0.00 C ATOM 704 O THR A 48 1.153 -1.504 4.308 1.00 0.00 O ATOM 705 CB THR A 48 3.020 -2.506 6.983 1.00 0.00 C ATOM 706 OG1 THR A 48 3.838 -1.488 6.441 1.00 0.00 O ATOM 707 CG2 THR A 48 3.918 -3.595 7.569 1.00 0.00 C ATOM 0 H THR A 48 3.377 -2.529 4.319 1.00 0.00 H new ATOM 0 HA THR A 48 1.600 -3.937 6.244 1.00 0.00 H new ATOM 0 HB THR A 48 2.384 -2.121 7.781 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.419 -1.127 7.143 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.542 -3.169 8.355 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.300 -4.390 7.987 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.553 -4.004 6.784 1.00 0.00 H new ATOM 715 N VAL A 49 0.148 -1.701 6.310 1.00 0.00 N ATOM 716 CA VAL A 49 -0.874 -0.718 6.034 1.00 0.00 C ATOM 717 C VAL A 49 -1.081 0.107 7.293 1.00 0.00 C ATOM 718 O VAL A 49 -1.114 -0.408 8.411 1.00 0.00 O ATOM 719 CB VAL A 49 -2.151 -1.398 5.499 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.777 -2.399 6.486 1.00 0.00 C ATOM 721 CG2 VAL A 49 -3.177 -0.335 5.083 1.00 0.00 C ATOM 0 H VAL A 49 0.075 -2.125 7.235 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.571 -0.035 5.240 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.851 -1.983 4.630 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.671 -2.837 6.042 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.058 -3.188 6.709 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.046 -1.882 7.407 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.075 -0.824 4.706 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.433 0.281 5.945 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.752 0.295 4.301 1.00 0.00 H new ATOM 731 N ASP A 50 -1.103 1.420 7.132 1.00 0.00 N ATOM 732 CA ASP A 50 -1.335 2.364 8.205 1.00 0.00 C ATOM 733 C ASP A 50 -2.824 2.643 8.093 1.00 0.00 C ATOM 734 O ASP A 50 -3.313 2.960 6.999 1.00 0.00 O ATOM 735 CB ASP A 50 -0.503 3.645 8.022 1.00 0.00 C ATOM 736 CG ASP A 50 0.865 3.610 8.692 1.00 0.00 C ATOM 737 OD1 ASP A 50 1.110 2.728 9.549 1.00 0.00 O ATOM 738 OD2 ASP A 50 1.690 4.508 8.399 1.00 0.00 O ATOM 0 H ASP A 50 -0.956 1.867 6.227 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.043 1.982 9.183 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.367 3.826 6.956 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.067 4.489 8.419 1.00 0.00 H new ATOM 743 N VAL A 51 -3.560 2.496 9.192 1.00 0.00 N ATOM 744 CA VAL A 51 -4.994 2.729 9.213 1.00 0.00 C ATOM 745 C VAL A 51 -5.242 4.116 9.806 1.00 0.00 C ATOM 746 O VAL A 51 -4.819 4.403 10.934 1.00 0.00 O ATOM 747 CB VAL A 51 -5.733 1.580 9.936 1.00 0.00 C ATOM 748 CG1 VAL A 51 -7.252 1.808 9.961 1.00 0.00 C ATOM 749 CG2 VAL A 51 -5.453 0.238 9.233 1.00 0.00 C ATOM 0 H VAL A 51 -3.174 2.211 10.092 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.409 2.725 8.205 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.362 1.557 10.961 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.736 0.979 10.478 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.472 2.739 10.484 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.628 1.868 8.940 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.980 -0.562 9.753 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.799 0.289 8.201 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -4.382 0.036 9.247 1.00 0.00 H new ATOM 759 N ALA A 52 -5.831 5.000 9.002 1.00 0.00 N ATOM 760 CA ALA A 52 -6.196 6.361 9.348 1.00 0.00 C ATOM 761 C ALA A 52 -7.528 6.673 8.665 1.00 0.00 C ATOM 762 O ALA A 52 -7.996 5.914 7.809 1.00 0.00 O ATOM 763 CB ALA A 52 -5.120 7.357 8.896 1.00 0.00 C ATOM 0 H ALA A 52 -6.077 4.767 8.040 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.286 6.455 10.430 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.422 8.368 9.169 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.175 7.117 9.382 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.998 7.295 7.815 1.00 0.00 H new ATOM 769 N ASP A 53 -8.115 7.813 9.022 1.00 0.00 N ATOM 770 CA ASP A 53 -9.374 8.335 8.489 1.00 0.00 C ATOM 771 C ASP A 53 -10.498 7.295 8.530 1.00 0.00 C ATOM 772 O ASP A 53 -11.388 7.285 7.679 1.00 0.00 O ATOM 773 CB ASP A 53 -9.124 8.967 7.104 1.00 0.00 C ATOM 774 CG ASP A 53 -8.530 10.368 7.241 1.00 0.00 C ATOM 775 OD1 ASP A 53 -7.410 10.518 7.787 1.00 0.00 O ATOM 776 OD2 ASP A 53 -9.214 11.361 6.899 1.00 0.00 O ATOM 0 H ASP A 53 -7.707 8.429 9.725 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.742 9.133 9.135 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.447 8.336 6.529 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -10.061 9.018 6.549 1.00 0.00 H new ATOM 781 N GLN A 54 -10.502 6.444 9.561 1.00 0.00 N ATOM 782 CA GLN A 54 -11.480 5.381 9.772 1.00 0.00 C ATOM 783 C GLN A 54 -11.522 4.391 8.599 1.00 0.00 C ATOM 784 O GLN A 54 -12.567 3.806 8.312 1.00 0.00 O ATOM 785 CB GLN A 54 -12.869 5.941 10.136 1.00 0.00 C ATOM 786 CG GLN A 54 -12.847 6.982 11.261 1.00 0.00 C ATOM 787 CD GLN A 54 -14.268 7.343 11.679 1.00 0.00 C ATOM 788 OE1 GLN A 54 -14.814 6.753 12.610 1.00 0.00 O ATOM 789 NE2 GLN A 54 -14.900 8.286 11.003 1.00 0.00 N ATOM 0 H GLN A 54 -9.796 6.481 10.297 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.147 4.806 10.637 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.312 6.391 9.248 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -13.516 5.115 10.432 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.298 6.590 12.117 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.321 7.876 10.927 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -14.430 8.764 10.234 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -15.858 8.536 11.250 1.00 0.00 H new ATOM 798 N GLY A 55 -10.403 4.216 7.892 1.00 0.00 N ATOM 799 CA GLY A 55 -10.297 3.300 6.771 1.00 0.00 C ATOM 800 C GLY A 55 -10.531 3.944 5.409 1.00 0.00 C ATOM 801 O GLY A 55 -10.365 3.251 4.405 1.00 0.00 O ATOM 0 H GLY A 55 -9.537 4.717 8.091 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -9.306 2.847 6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.017 2.493 6.907 1.00 0.00 H new ATOM 805 N TYR A 56 -10.903 5.229 5.318 1.00 0.00 N ATOM 806 CA TYR A 56 -11.140 5.864 4.015 1.00 0.00 C ATOM 807 C TYR A 56 -9.850 6.287 3.300 1.00 0.00 C ATOM 808 O TYR A 56 -9.905 6.632 2.112 1.00 0.00 O ATOM 809 CB TYR A 56 -12.136 7.024 4.136 1.00 0.00 C ATOM 810 CG TYR A 56 -13.479 6.625 4.721 1.00 0.00 C ATOM 811 CD1 TYR A 56 -14.254 5.611 4.123 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.941 7.253 5.888 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.451 5.184 4.725 1.00 0.00 C ATOM 814 CE2 TYR A 56 -15.123 6.818 6.508 1.00 0.00 C ATOM 815 CZ TYR A 56 -15.875 5.766 5.941 1.00 0.00 C ATOM 816 OH TYR A 56 -17.001 5.344 6.578 1.00 0.00 O ATOM 0 H TYR A 56 -11.045 5.842 6.121 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.589 5.101 3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.697 7.803 4.759 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -12.295 7.457 3.149 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.927 5.160 3.198 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -13.384 8.076 6.311 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -16.045 4.412 4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.458 7.289 7.420 1.00 0.00 H new ATOM 0 HH TYR A 56 -17.127 5.864 7.399 1.00 0.00 H new ATOM 826 N THR A 57 -8.701 6.220 3.980 1.00 0.00 N ATOM 827 CA THR A 57 -7.398 6.560 3.436 1.00 0.00 C ATOM 828 C THR A 57 -6.454 5.430 3.820 1.00 0.00 C ATOM 829 O THR A 57 -6.201 5.199 5.006 1.00 0.00 O ATOM 830 CB THR A 57 -6.885 7.902 3.975 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.865 8.907 3.841 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.603 8.307 3.235 1.00 0.00 C ATOM 0 H THR A 57 -8.659 5.918 4.953 1.00 0.00 H new ATOM 0 HA THR A 57 -7.462 6.673 2.354 1.00 0.00 H new ATOM 0 HB THR A 57 -6.663 7.785 5.036 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.516 9.753 4.193 1.00 0.00 H new ATOM 0 HG21 THR A 57 -5.245 9.261 3.623 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.839 7.544 3.386 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.813 8.405 2.170 1.00 0.00 H new ATOM 840 N LEU A 58 -5.977 4.680 2.835 1.00 0.00 N ATOM 841 CA LEU A 58 -5.054 3.571 3.008 1.00 0.00 C ATOM 842 C LEU A 58 -3.668 4.090 2.648 1.00 0.00 C ATOM 843 O LEU A 58 -3.487 4.843 1.687 1.00 0.00 O ATOM 844 CB LEU A 58 -5.493 2.330 2.209 1.00 0.00 C ATOM 845 CG LEU A 58 -6.760 1.677 2.794 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.348 0.643 1.831 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.488 0.966 4.125 1.00 0.00 C ATOM 0 H LEU A 58 -6.233 4.835 1.860 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.042 3.219 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.678 2.614 1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.683 1.601 2.199 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.463 2.494 2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.241 0.200 2.273 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.611 1.129 0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.612 -0.138 1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.412 0.522 4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.745 0.183 3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.114 1.686 4.852 1.00 0.00 H new ATOM 859 N ASN A 59 -2.706 3.793 3.513 1.00 0.00 N ATOM 860 CA ASN A 59 -1.312 4.186 3.388 1.00 0.00 C ATOM 861 C ASN A 59 -0.519 2.882 3.466 1.00 0.00 C ATOM 862 O ASN A 59 -0.417 2.311 4.547 1.00 0.00 O ATOM 863 CB ASN A 59 -0.988 5.198 4.505 1.00 0.00 C ATOM 864 CG ASN A 59 -1.586 6.583 4.259 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.315 7.221 3.250 1.00 0.00 O ATOM 866 ND2 ASN A 59 -2.427 7.093 5.138 1.00 0.00 N ATOM 0 H ASN A 59 -2.886 3.248 4.356 1.00 0.00 H new ATOM 0 HA ASN A 59 -1.063 4.692 2.455 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -1.361 4.813 5.454 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.094 5.289 4.601 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.844 8.009 4.973 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.661 6.571 5.983 1.00 0.00 H new ATOM 873 N ILE A 60 -0.082 2.332 2.327 1.00 0.00 N ATOM 874 CA ILE A 60 0.694 1.089 2.238 1.00 0.00 C ATOM 875 C ILE A 60 2.165 1.474 2.099 1.00 0.00 C ATOM 876 O ILE A 60 2.497 2.387 1.332 1.00 0.00 O ATOM 877 CB ILE A 60 0.254 0.228 1.024 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.183 -0.313 1.187 1.00 0.00 C ATOM 879 CG2 ILE A 60 1.197 -0.971 0.776 1.00 0.00 C ATOM 880 CD1 ILE A 60 -1.783 -0.740 -0.164 1.00 0.00 C ATOM 0 H ILE A 60 -0.264 2.752 1.415 1.00 0.00 H new ATOM 0 HA ILE A 60 0.527 0.490 3.133 1.00 0.00 H new ATOM 0 HB ILE A 60 0.298 0.901 0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.177 -1.164 1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.812 0.454 1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.844 -1.540 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 60 2.205 -0.606 0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.208 -1.614 1.656 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -2.795 -1.115 -0.010 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.812 0.117 -0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.168 -1.525 -0.604 1.00 0.00 H new ATOM 892 N GLN A 61 3.042 0.781 2.821 1.00 0.00 N ATOM 893 CA GLN A 61 4.480 0.999 2.791 1.00 0.00 C ATOM 894 C GLN A 61 5.136 -0.374 2.628 1.00 0.00 C ATOM 895 O GLN A 61 4.818 -1.309 3.373 1.00 0.00 O ATOM 896 CB GLN A 61 4.887 1.783 4.045 1.00 0.00 C ATOM 897 CG GLN A 61 6.245 2.488 3.918 1.00 0.00 C ATOM 898 CD GLN A 61 7.433 1.545 4.065 1.00 0.00 C ATOM 899 OE1 GLN A 61 7.378 0.555 4.787 1.00 0.00 O ATOM 900 NE2 GLN A 61 8.557 1.847 3.447 1.00 0.00 N ATOM 0 H GLN A 61 2.762 0.035 3.458 1.00 0.00 H new ATOM 0 HA GLN A 61 4.817 1.612 1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.120 2.527 4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 61 4.920 1.101 4.895 1.00 0.00 H new ATOM 0 HG2 GLN A 61 6.300 2.982 2.948 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.314 3.268 4.677 1.00 0.00 H new ATOM 0 HE21 GLN A 61 8.604 2.670 2.846 1.00 0.00 H new ATOM 0 HE22 GLN A 61 9.380 1.258 3.569 1.00 0.00 H new ATOM 909 N PHE A 62 5.989 -0.526 1.613 1.00 0.00 N ATOM 910 CA PHE A 62 6.667 -1.797 1.348 1.00 0.00 C ATOM 911 C PHE A 62 7.887 -1.976 2.249 1.00 0.00 C ATOM 912 O PHE A 62 8.712 -1.075 2.396 1.00 0.00 O ATOM 913 CB PHE A 62 7.025 -1.935 -0.137 1.00 0.00 C ATOM 914 CG PHE A 62 5.808 -2.277 -0.977 1.00 0.00 C ATOM 915 CD1 PHE A 62 4.939 -1.259 -1.407 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.492 -3.620 -1.259 1.00 0.00 C ATOM 917 CE1 PHE A 62 3.757 -1.574 -2.092 1.00 0.00 C ATOM 918 CE2 PHE A 62 4.315 -3.938 -1.962 1.00 0.00 C ATOM 919 CZ PHE A 62 3.436 -2.915 -2.360 1.00 0.00 C ATOM 0 H PHE A 62 6.228 0.219 0.958 1.00 0.00 H new ATOM 0 HA PHE A 62 5.973 -2.602 1.589 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.464 -1.003 -0.494 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.781 -2.711 -0.259 1.00 0.00 H new ATOM 0 HD1 PHE A 62 5.184 -0.226 -1.208 1.00 0.00 H new ATOM 0 HD2 PHE A 62 6.155 -4.408 -0.935 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.093 -0.785 -2.414 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.087 -4.967 -2.196 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.516 -3.160 -2.871 1.00 0.00 H new ATOM 929 N ALA A 63 8.012 -3.164 2.841 1.00 0.00 N ATOM 930 CA ALA A 63 9.089 -3.557 3.740 1.00 0.00 C ATOM 931 C ALA A 63 10.457 -3.566 3.050 1.00 0.00 C ATOM 932 O ALA A 63 11.464 -3.461 3.749 1.00 0.00 O ATOM 933 CB ALA A 63 8.782 -4.947 4.311 1.00 0.00 C ATOM 0 H ALA A 63 7.332 -3.911 2.698 1.00 0.00 H new ATOM 0 HA ALA A 63 9.143 -2.818 4.540 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.584 -5.249 4.985 1.00 0.00 H new ATOM 0 HB2 ALA A 63 7.840 -4.916 4.859 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.704 -5.666 3.496 1.00 0.00 H new ATOM 939 N GLY A 64 10.481 -3.669 1.716 1.00 0.00 N ATOM 940 CA GLY A 64 11.680 -3.688 0.897 1.00 0.00 C ATOM 941 C GLY A 64 12.357 -5.046 0.958 1.00 0.00 C ATOM 942 O GLY A 64 12.980 -5.398 1.960 1.00 0.00 O ATOM 0 H GLY A 64 9.627 -3.744 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.424 -3.451 -0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.371 -2.917 1.239 1.00 0.00 H new