USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 349 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 1 TYR OH : rot -156:sc= 0.452 USER MOD Set 1.2: A 35 THR OG1 : rot 69:sc= 1.07 USER MOD Single : A 1 TYR N :NH3+ 146:sc= 0.242 (180deg=-0.0902) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ -108:sc= -0.74 (180deg=-3.28!) USER MOD Single : A 21 GLN : amide:sc=-0.00336 K(o=-0.0034,f=-0.73) USER MOD Single : A 23 ASN : amide:sc= -1.26 X(o=-1.3,f=-1.3) USER MOD Single : A 32 GLN : amide:sc= -0.0597 K(o=-0.06,f=-1.2) USER MOD Single : A 33 SER OG : rot -80:sc= 1.08 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -2.53! C(o=-2.5!,f=-2.6!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.352 USER MOD Single : A 43 ASN : amide:sc= -0.048 X(o=-0.048,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.496 7.342 -5.813 1.00 0.00 N ATOM 67 CA TYR A 1 1.550 6.907 -4.422 1.00 0.00 C ATOM 68 C TYR A 1 2.980 6.567 -4.013 1.00 0.00 C ATOM 69 O TYR A 1 3.215 5.620 -3.264 1.00 0.00 O ATOM 70 CB TYR A 1 0.645 5.692 -4.210 1.00 0.00 C ATOM 71 CG TYR A 1 -0.798 5.937 -4.591 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.599 6.789 -3.842 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.359 5.318 -5.701 1.00 0.00 C ATOM 74 CE1 TYR A 1 -2.918 7.016 -4.186 1.00 0.00 C ATOM 75 CE2 TYR A 1 -2.676 5.540 -6.053 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.451 6.389 -5.292 1.00 0.00 C ATOM 77 OH TYR A 1 -4.764 6.613 -5.639 1.00 0.00 O ATOM 0 H1 TYR A 1 0.601 7.028 -6.240 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.554 8.380 -5.855 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.294 6.929 -6.337 1.00 0.00 H new ATOM 0 HA TYR A 1 1.198 7.728 -3.797 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.030 4.857 -4.795 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.690 5.395 -3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.184 7.283 -2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.755 4.652 -6.299 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.528 7.681 -3.592 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.096 5.051 -6.920 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.094 5.860 -6.172 1.00 0.00 H new ATOM 87 N GLY A 2 3.933 7.350 -4.511 1.00 0.00 N ATOM 88 CA GLY A 2 5.328 7.118 -4.186 1.00 0.00 C ATOM 89 C GLY A 2 5.710 7.683 -2.833 1.00 0.00 C ATOM 90 O GLY A 2 6.229 6.966 -1.977 1.00 0.00 O ATOM 0 H GLY A 2 3.763 8.140 -5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.527 6.046 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.957 7.568 -4.955 1.00 0.00 H new ATOM 94 N ALA A 3 5.455 8.972 -2.638 1.00 0.00 N ATOM 95 CA ALA A 3 5.775 9.633 -1.379 1.00 0.00 C ATOM 96 C ALA A 3 5.231 8.845 -0.192 1.00 0.00 C ATOM 97 O ALA A 3 5.868 8.770 0.859 1.00 0.00 O ATOM 98 CB ALA A 3 5.224 11.051 -1.371 1.00 0.00 C ATOM 0 H ALA A 3 5.027 9.580 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 3 6.860 9.677 -1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.471 11.532 -0.424 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.665 11.617 -2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.141 11.021 -1.491 1.00 0.00 H new ATOM 104 N TRP A 4 4.051 8.262 -0.366 1.00 0.00 N ATOM 105 CA TRP A 4 3.422 7.480 0.692 1.00 0.00 C ATOM 106 C TRP A 4 4.431 6.550 1.356 1.00 0.00 C ATOM 107 O TRP A 4 5.411 6.139 0.736 1.00 0.00 O ATOM 108 CB TRP A 4 2.254 6.668 0.129 1.00 0.00 C ATOM 109 CG TRP A 4 1.059 7.504 -0.213 1.00 0.00 C ATOM 110 CD1 TRP A 4 1.055 8.825 -0.560 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.307 7.076 -0.240 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.231 9.244 -0.800 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.085 8.190 -0.612 1.00 0.00 C ATOM 114 CE3 TRP A 4 -0.948 5.860 0.011 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.470 8.122 -0.736 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.323 5.794 -0.112 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.072 6.919 -0.484 1.00 0.00 C ATOM 0 H TRP A 4 3.510 8.316 -1.229 1.00 0.00 H new ATOM 0 HA TRP A 4 3.045 8.172 1.445 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.586 6.139 -0.764 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.963 5.911 0.857 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.934 9.448 -0.635 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.505 10.187 -1.074 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.379 4.987 0.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.049 8.988 -1.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.829 4.860 0.082 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.145 6.835 -0.573 1.00 0.00 H new ATOM 128 N ALA A 5 4.184 6.222 2.620 1.00 0.00 N ATOM 129 CA ALA A 5 5.071 5.338 3.367 1.00 0.00 C ATOM 130 C ALA A 5 4.513 3.920 3.423 1.00 0.00 C ATOM 131 O ALA A 5 3.299 3.721 3.436 1.00 0.00 O ATOM 132 CB ALA A 5 5.292 5.877 4.773 1.00 0.00 C ATOM 0 H ALA A 5 3.377 6.555 3.148 1.00 0.00 H new ATOM 0 HA ALA A 5 6.029 5.303 2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.956 5.207 5.319 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.743 6.868 4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.336 5.943 5.292 1.00 0.00 H new ATOM 138 N ALA A 6 5.408 2.938 3.456 1.00 0.00 N ATOM 139 CA ALA A 6 5.005 1.538 3.511 1.00 0.00 C ATOM 140 C ALA A 6 3.789 1.353 4.414 1.00 0.00 C ATOM 141 O ALA A 6 2.811 0.715 4.028 1.00 0.00 O ATOM 142 CB ALA A 6 6.160 0.675 3.995 1.00 0.00 C ATOM 0 H ALA A 6 6.417 3.086 3.446 1.00 0.00 H new ATOM 0 HA ALA A 6 4.729 1.224 2.504 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.845 -0.368 4.031 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.002 0.776 3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.462 0.997 4.991 1.00 0.00 H new ATOM 148 N GLN A 7 3.860 1.915 5.617 1.00 0.00 N ATOM 149 CA GLN A 7 2.765 1.809 6.574 1.00 0.00 C ATOM 150 C GLN A 7 1.468 2.346 5.978 1.00 0.00 C ATOM 151 O GLN A 7 0.416 1.717 6.092 1.00 0.00 O ATOM 152 CB GLN A 7 3.105 2.571 7.856 1.00 0.00 C ATOM 153 CG GLN A 7 1.955 2.639 8.847 1.00 0.00 C ATOM 154 CD GLN A 7 2.371 3.213 10.187 1.00 0.00 C ATOM 155 OE1 GLN A 7 3.546 3.170 10.555 1.00 0.00 O ATOM 156 NE2 GLN A 7 1.409 3.755 10.924 1.00 0.00 N ATOM 0 H GLN A 7 4.663 2.447 5.951 1.00 0.00 H new ATOM 0 HA GLN A 7 2.625 0.755 6.813 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.960 2.094 8.336 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.410 3.585 7.596 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.155 3.249 8.428 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.549 1.638 8.995 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.449 3.769 10.579 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.630 4.158 11.835 1.00 0.00 H new ATOM 165 N GLU A 8 1.551 3.511 5.344 1.00 0.00 N ATOM 166 CA GLU A 8 0.382 4.132 4.732 1.00 0.00 C ATOM 167 C GLU A 8 -0.239 3.210 3.687 1.00 0.00 C ATOM 168 O GLU A 8 -1.417 2.858 3.774 1.00 0.00 O ATOM 169 CB GLU A 8 0.764 5.466 4.088 1.00 0.00 C ATOM 170 CG GLU A 8 0.872 6.612 5.080 1.00 0.00 C ATOM 171 CD GLU A 8 0.873 7.970 4.405 1.00 0.00 C ATOM 172 OE1 GLU A 8 1.864 8.288 3.715 1.00 0.00 O ATOM 173 OE2 GLU A 8 -0.116 8.714 4.567 1.00 0.00 O ATOM 0 H GLU A 8 2.415 4.044 5.241 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.354 4.313 5.516 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.718 5.351 3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.022 5.720 3.331 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.039 6.560 5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.787 6.499 5.662 1.00 0.00 H new ATOM 180 N LEU A 9 0.560 2.822 2.698 1.00 0.00 N ATOM 181 CA LEU A 9 0.090 1.941 1.635 1.00 0.00 C ATOM 182 C LEU A 9 -0.524 0.670 2.213 1.00 0.00 C ATOM 183 O LEU A 9 -1.670 0.334 1.919 1.00 0.00 O ATOM 184 CB LEU A 9 1.242 1.584 0.695 1.00 0.00 C ATOM 185 CG LEU A 9 1.924 2.758 -0.007 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.225 2.310 -0.655 1.00 0.00 C ATOM 187 CD2 LEU A 9 0.994 3.373 -1.043 1.00 0.00 C ATOM 0 H LEU A 9 1.536 3.104 2.611 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.679 2.470 1.072 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.995 1.041 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.865 0.901 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 9 2.157 3.517 0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.696 3.159 -1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.896 1.917 0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.017 1.532 -1.389 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.496 4.207 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.730 2.621 -1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.089 3.732 -0.552 1.00 0.00 H new ATOM 199 N GLN A 10 0.248 -0.031 3.037 1.00 0.00 N ATOM 200 CA GLN A 10 -0.221 -1.265 3.657 1.00 0.00 C ATOM 201 C GLN A 10 -1.604 -1.075 4.271 1.00 0.00 C ATOM 202 O GLN A 10 -2.564 -1.738 3.879 1.00 0.00 O ATOM 203 CB GLN A 10 0.766 -1.729 4.730 1.00 0.00 C ATOM 204 CG GLN A 10 1.989 -2.436 4.167 1.00 0.00 C ATOM 205 CD GLN A 10 2.869 -3.030 5.249 1.00 0.00 C ATOM 206 OE1 GLN A 10 2.513 -3.024 6.428 1.00 0.00 O ATOM 207 NE2 GLN A 10 4.026 -3.547 4.853 1.00 0.00 N ATOM 0 H GLN A 10 1.200 0.234 3.291 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.289 -2.028 2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.091 -0.866 5.311 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.253 -2.401 5.418 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.667 -3.228 3.491 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.572 -1.730 3.576 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.281 -3.530 3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.660 -3.961 5.536 1.00 0.00 H new ATOM 216 N ALA A 11 -1.699 -0.165 5.234 1.00 0.00 N ATOM 217 CA ALA A 11 -2.965 0.114 5.901 1.00 0.00 C ATOM 218 C ALA A 11 -4.116 0.145 4.901 1.00 0.00 C ATOM 219 O ALA A 11 -5.082 -0.607 5.027 1.00 0.00 O ATOM 220 CB ALA A 11 -2.884 1.431 6.658 1.00 0.00 C ATOM 0 H ALA A 11 -0.914 0.392 5.570 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.158 -0.689 6.612 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.836 1.626 7.151 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.093 1.373 7.406 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.664 2.239 5.960 1.00 0.00 H new ATOM 226 N LYS A 12 -4.007 1.021 3.908 1.00 0.00 N ATOM 227 CA LYS A 12 -5.038 1.151 2.885 1.00 0.00 C ATOM 228 C LYS A 12 -5.369 -0.205 2.270 1.00 0.00 C ATOM 229 O LYS A 12 -6.501 -0.681 2.364 1.00 0.00 O ATOM 230 CB LYS A 12 -4.582 2.120 1.792 1.00 0.00 C ATOM 231 CG LYS A 12 -4.710 3.582 2.183 1.00 0.00 C ATOM 232 CD LYS A 12 -6.156 4.046 2.141 1.00 0.00 C ATOM 233 CE LYS A 12 -6.582 4.416 0.729 1.00 0.00 C ATOM 234 NZ LYS A 12 -8.041 4.701 0.646 1.00 0.00 N ATOM 0 H LYS A 12 -3.214 1.652 3.790 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.937 1.544 3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.542 1.909 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.169 1.941 0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.309 3.728 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.111 4.194 1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.804 3.257 2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.282 4.907 2.798 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.022 5.291 0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.332 3.602 0.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.518 3.925 0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.433 4.786 1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.192 5.591 0.130 1.00 0.00 H new ATOM 248 N LEU A 13 -4.374 -0.824 1.643 1.00 0.00 N ATOM 249 CA LEU A 13 -4.560 -2.127 1.014 1.00 0.00 C ATOM 250 C LEU A 13 -5.278 -3.089 1.956 1.00 0.00 C ATOM 251 O LEU A 13 -6.421 -3.475 1.711 1.00 0.00 O ATOM 252 CB LEU A 13 -3.208 -2.713 0.602 1.00 0.00 C ATOM 253 CG LEU A 13 -2.360 -1.852 -0.334 1.00 0.00 C ATOM 254 CD1 LEU A 13 -1.048 -2.549 -0.659 1.00 0.00 C ATOM 255 CD2 LEU A 13 -3.128 -1.536 -1.609 1.00 0.00 C ATOM 0 H LEU A 13 -3.431 -0.445 1.557 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.176 -1.990 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.630 -2.910 1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.383 -3.674 0.119 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.133 -0.914 0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.458 -1.921 -1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.491 -2.724 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.253 -3.503 -1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.509 -0.922 -2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.385 -2.465 -2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.040 -0.994 -1.359 1.00 0.00 H new ATOM 267 N ALA A 14 -4.601 -3.470 3.034 1.00 0.00 N ATOM 268 CA ALA A 14 -5.176 -4.382 4.014 1.00 0.00 C ATOM 269 C ALA A 14 -6.583 -3.946 4.411 1.00 0.00 C ATOM 270 O ALA A 14 -7.467 -4.779 4.609 1.00 0.00 O ATOM 271 CB ALA A 14 -4.282 -4.469 5.242 1.00 0.00 C ATOM 0 H ALA A 14 -3.653 -3.161 3.251 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.245 -5.370 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.724 -5.154 5.966 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.298 -4.835 4.950 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.183 -3.481 5.691 1.00 0.00 H new ATOM 277 N GLU A 15 -6.781 -2.637 4.526 1.00 0.00 N ATOM 278 CA GLU A 15 -8.080 -2.092 4.902 1.00 0.00 C ATOM 279 C GLU A 15 -9.133 -2.418 3.845 1.00 0.00 C ATOM 280 O GLU A 15 -10.258 -2.795 4.171 1.00 0.00 O ATOM 281 CB GLU A 15 -7.987 -0.577 5.094 1.00 0.00 C ATOM 282 CG GLU A 15 -9.306 0.070 5.480 1.00 0.00 C ATOM 283 CD GLU A 15 -9.124 1.447 6.090 1.00 0.00 C ATOM 284 OE1 GLU A 15 -8.613 1.528 7.227 1.00 0.00 O ATOM 285 OE2 GLU A 15 -9.493 2.442 5.431 1.00 0.00 O ATOM 0 H GLU A 15 -6.059 -1.935 4.364 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.379 -2.552 5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.247 -0.362 5.865 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.626 -0.124 4.171 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.940 0.149 4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.827 -0.572 6.190 1.00 0.00 H new ATOM 292 N ILE A 16 -8.757 -2.268 2.579 1.00 0.00 N ATOM 293 CA ILE A 16 -9.667 -2.546 1.475 1.00 0.00 C ATOM 294 C ILE A 16 -9.735 -4.041 1.182 1.00 0.00 C ATOM 295 O ILE A 16 -10.466 -4.478 0.294 1.00 0.00 O ATOM 296 CB ILE A 16 -9.244 -1.802 0.195 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.812 -2.181 -0.191 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.365 -0.298 0.392 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.419 -1.722 -1.578 1.00 0.00 C ATOM 0 H ILE A 16 -7.829 -1.956 2.293 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.652 -2.193 1.781 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.909 -2.097 -0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.122 -1.750 0.535 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.702 -3.264 -0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.062 0.214 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.399 -0.044 0.625 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.720 0.014 1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.392 -2.025 -1.784 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.085 -2.174 -2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.496 -0.636 -1.637 1.00 0.00 H new ATOM 311 N GLY A 17 -8.967 -4.822 1.936 1.00 0.00 N ATOM 312 CA GLY A 17 -8.955 -6.261 1.743 1.00 0.00 C ATOM 313 C GLY A 17 -7.944 -6.698 0.702 1.00 0.00 C ATOM 314 O GLY A 17 -8.141 -7.702 0.019 1.00 0.00 O ATOM 0 H GLY A 17 -8.353 -4.484 2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.730 -6.750 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.949 -6.592 1.441 1.00 0.00 H new ATOM 318 N ALA A 18 -6.859 -5.941 0.579 1.00 0.00 N ATOM 319 CA ALA A 18 -5.812 -6.256 -0.385 1.00 0.00 C ATOM 320 C ALA A 18 -4.583 -6.834 0.307 1.00 0.00 C ATOM 321 O ALA A 18 -4.231 -6.451 1.423 1.00 0.00 O ATOM 322 CB ALA A 18 -5.437 -5.014 -1.181 1.00 0.00 C ATOM 0 H ALA A 18 -6.682 -5.105 1.135 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.199 -7.011 -1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.654 -5.263 -1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.313 -4.646 -1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.075 -4.242 -0.502 1.00 0.00 H new ATOM 328 N PRO A 19 -3.913 -7.780 -0.368 1.00 0.00 N ATOM 329 CA PRO A 19 -2.712 -8.431 0.164 1.00 0.00 C ATOM 330 C PRO A 19 -1.517 -7.487 0.221 1.00 0.00 C ATOM 331 O PRO A 19 -1.064 -6.981 -0.806 1.00 0.00 O ATOM 332 CB PRO A 19 -2.452 -9.563 -0.833 1.00 0.00 C ATOM 333 CG PRO A 19 -3.077 -9.100 -2.104 1.00 0.00 C ATOM 334 CD PRO A 19 -4.275 -8.285 -1.703 1.00 0.00 C ATOM 0 HA PRO A 19 -2.854 -8.771 1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.384 -9.742 -0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.894 -10.499 -0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.377 -8.503 -2.688 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.371 -9.946 -2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.460 -7.471 -2.404 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.181 -8.891 -1.672 1.00 0.00 H new ATOM 342 N ILE A 20 -1.010 -7.253 1.427 1.00 0.00 N ATOM 343 CA ILE A 20 0.134 -6.370 1.617 1.00 0.00 C ATOM 344 C ILE A 20 1.437 -7.074 1.256 1.00 0.00 C ATOM 345 O ILE A 20 2.409 -7.026 2.011 1.00 0.00 O ATOM 346 CB ILE A 20 0.220 -5.865 3.069 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.351 -7.044 4.035 1.00 0.00 C ATOM 348 CG2 ILE A 20 -1.001 -5.025 3.412 1.00 0.00 C ATOM 349 CD1 ILE A 20 0.882 -6.654 5.397 1.00 0.00 C ATOM 0 H ILE A 20 -1.374 -7.663 2.287 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.011 -5.518 0.953 1.00 0.00 H new ATOM 0 HB ILE A 20 1.106 -5.238 3.168 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.625 -7.514 4.156 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.013 -7.791 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.925 -4.676 4.442 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.053 -4.168 2.741 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.901 -5.629 3.299 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.948 -7.540 6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.872 -6.211 5.288 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.209 -5.930 5.856 1.00 0.00 H new ATOM 361 N GLN A 21 1.451 -7.725 0.098 1.00 0.00 N ATOM 362 CA GLN A 21 2.636 -8.439 -0.363 1.00 0.00 C ATOM 363 C GLN A 21 3.386 -7.626 -1.414 1.00 0.00 C ATOM 364 O GLN A 21 2.820 -6.732 -2.041 1.00 0.00 O ATOM 365 CB GLN A 21 2.246 -9.802 -0.937 1.00 0.00 C ATOM 366 CG GLN A 21 1.477 -9.713 -2.245 1.00 0.00 C ATOM 367 CD GLN A 21 1.564 -10.988 -3.061 1.00 0.00 C ATOM 368 OE1 GLN A 21 1.921 -12.047 -2.543 1.00 0.00 O ATOM 369 NE2 GLN A 21 1.236 -10.894 -4.344 1.00 0.00 N ATOM 0 H GLN A 21 0.655 -7.773 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 21 3.295 -8.589 0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 21 3.149 -10.392 -1.095 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.640 -10.336 -0.205 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.431 -9.493 -2.033 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.865 -8.882 -2.834 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.946 -9.996 -4.732 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.274 -11.719 -4.942 1.00 0.00 H new ATOM 378 N GLY A 22 4.663 -7.945 -1.601 1.00 0.00 N ATOM 379 CA GLY A 22 5.469 -7.235 -2.577 1.00 0.00 C ATOM 380 C GLY A 22 6.230 -6.074 -1.966 1.00 0.00 C ATOM 381 O GLY A 22 6.052 -5.757 -0.791 1.00 0.00 O ATOM 0 H GLY A 22 5.154 -8.682 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.175 -7.928 -3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.825 -6.864 -3.375 1.00 0.00 H new ATOM 385 N ASN A 23 7.082 -5.441 -2.766 1.00 0.00 N ATOM 386 CA ASN A 23 7.875 -4.311 -2.296 1.00 0.00 C ATOM 387 C ASN A 23 7.155 -2.993 -2.565 1.00 0.00 C ATOM 388 O ASN A 23 6.136 -2.959 -3.256 1.00 0.00 O ATOM 389 CB ASN A 23 9.245 -4.304 -2.977 1.00 0.00 C ATOM 390 CG ASN A 23 10.216 -3.348 -2.312 1.00 0.00 C ATOM 391 OD1 ASN A 23 10.557 -2.304 -2.870 1.00 0.00 O ATOM 392 ND2 ASN A 23 10.667 -3.700 -1.114 1.00 0.00 N ATOM 0 H ASN A 23 7.241 -5.691 -3.742 1.00 0.00 H new ATOM 0 HA ASN A 23 8.012 -4.418 -1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.662 -5.311 -2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.126 -4.026 -4.024 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.323 -3.096 -0.618 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.358 -4.574 -0.689 1.00 0.00 H new ATOM 399 N ARG A 24 7.691 -1.909 -2.014 1.00 0.00 N ATOM 400 CA ARG A 24 7.100 -0.588 -2.193 1.00 0.00 C ATOM 401 C ARG A 24 6.534 -0.433 -3.602 1.00 0.00 C ATOM 402 O ARG A 24 5.362 -0.102 -3.777 1.00 0.00 O ATOM 403 CB ARG A 24 8.141 0.501 -1.927 1.00 0.00 C ATOM 404 CG ARG A 24 7.596 1.912 -2.070 1.00 0.00 C ATOM 405 CD ARG A 24 8.714 2.944 -2.064 1.00 0.00 C ATOM 406 NE ARG A 24 9.467 2.942 -3.315 1.00 0.00 N ATOM 407 CZ ARG A 24 8.969 3.359 -4.474 1.00 0.00 C ATOM 408 NH1 ARG A 24 7.724 3.810 -4.540 1.00 0.00 N ATOM 409 NH2 ARG A 24 9.717 3.326 -5.570 1.00 0.00 N ATOM 0 H ARG A 24 8.534 -1.919 -1.440 1.00 0.00 H new ATOM 0 HA ARG A 24 6.284 -0.482 -1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.538 0.374 -0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.975 0.371 -2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.030 1.992 -2.998 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.903 2.120 -1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.292 3.935 -1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.390 2.741 -1.234 1.00 0.00 H new ATOM 0 HE ARG A 24 10.428 2.602 -3.298 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.146 3.837 -3.700 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.344 4.130 -5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.675 2.980 -5.523 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.333 3.646 -6.459 1.00 0.00 H new ATOM 423 N GLU A 25 7.377 -0.672 -4.602 1.00 0.00 N ATOM 424 CA GLU A 25 6.960 -0.557 -5.995 1.00 0.00 C ATOM 425 C GLU A 25 5.672 -1.337 -6.244 1.00 0.00 C ATOM 426 O GLU A 25 4.708 -0.803 -6.791 1.00 0.00 O ATOM 427 CB GLU A 25 8.064 -1.065 -6.924 1.00 0.00 C ATOM 428 CG GLU A 25 9.324 -0.216 -6.894 1.00 0.00 C ATOM 429 CD GLU A 25 9.200 1.041 -7.734 1.00 0.00 C ATOM 430 OE1 GLU A 25 8.179 1.747 -7.597 1.00 0.00 O ATOM 431 OE2 GLU A 25 10.123 1.318 -8.528 1.00 0.00 O ATOM 0 H GLU A 25 8.351 -0.946 -4.474 1.00 0.00 H new ATOM 0 HA GLU A 25 6.773 0.496 -6.206 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.319 -2.088 -6.646 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.682 -1.097 -7.944 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.547 0.061 -5.864 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.165 -0.808 -7.254 1.00 0.00 H new ATOM 438 N GLU A 26 5.665 -2.603 -5.837 1.00 0.00 N ATOM 439 CA GLU A 26 4.497 -3.456 -6.018 1.00 0.00 C ATOM 440 C GLU A 26 3.254 -2.813 -5.409 1.00 0.00 C ATOM 441 O GLU A 26 2.243 -2.625 -6.086 1.00 0.00 O ATOM 442 CB GLU A 26 4.737 -4.828 -5.384 1.00 0.00 C ATOM 443 CG GLU A 26 5.923 -5.572 -5.974 1.00 0.00 C ATOM 444 CD GLU A 26 5.648 -6.096 -7.370 1.00 0.00 C ATOM 445 OE1 GLU A 26 5.105 -5.331 -8.194 1.00 0.00 O ATOM 446 OE2 GLU A 26 5.974 -7.272 -7.637 1.00 0.00 O ATOM 0 H GLU A 26 6.455 -3.060 -5.380 1.00 0.00 H new ATOM 0 HA GLU A 26 4.333 -3.582 -7.088 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.895 -4.701 -4.313 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.841 -5.436 -5.505 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.786 -4.907 -6.003 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.185 -6.406 -5.322 1.00 0.00 H new ATOM 453 N LEU A 27 3.337 -2.478 -4.126 1.00 0.00 N ATOM 454 CA LEU A 27 2.220 -1.856 -3.424 1.00 0.00 C ATOM 455 C LEU A 27 1.659 -0.684 -4.223 1.00 0.00 C ATOM 456 O LEU A 27 0.473 -0.656 -4.554 1.00 0.00 O ATOM 457 CB LEU A 27 2.664 -1.378 -2.040 1.00 0.00 C ATOM 458 CG LEU A 27 3.300 -2.435 -1.137 1.00 0.00 C ATOM 459 CD1 LEU A 27 3.942 -1.783 0.078 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.263 -3.462 -0.707 1.00 0.00 C ATOM 0 H LEU A 27 4.166 -2.627 -3.551 1.00 0.00 H new ATOM 0 HA LEU A 27 1.434 -2.603 -3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.377 -0.564 -2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.797 -0.963 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 27 4.078 -2.948 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.389 -2.551 0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.714 -1.086 -0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.183 -1.244 0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.733 -4.207 -0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.463 -2.964 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.849 -3.952 -1.588 1.00 0.00 H new ATOM 472 N VAL A 28 2.519 0.281 -4.532 1.00 0.00 N ATOM 473 CA VAL A 28 2.110 1.454 -5.296 1.00 0.00 C ATOM 474 C VAL A 28 1.278 1.056 -6.510 1.00 0.00 C ATOM 475 O VAL A 28 0.170 1.553 -6.704 1.00 0.00 O ATOM 476 CB VAL A 28 3.329 2.269 -5.767 1.00 0.00 C ATOM 477 CG1 VAL A 28 2.882 3.485 -6.566 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.182 2.686 -4.579 1.00 0.00 C ATOM 0 H VAL A 28 3.503 0.274 -4.265 1.00 0.00 H new ATOM 0 HA VAL A 28 1.505 2.070 -4.631 1.00 0.00 H new ATOM 0 HB VAL A 28 3.936 1.639 -6.418 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.757 4.049 -6.890 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.316 3.159 -7.439 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.253 4.119 -5.942 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.039 3.261 -4.930 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.587 3.298 -3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.532 1.798 -4.053 1.00 0.00 H new ATOM 488 N GLU A 29 1.821 0.156 -7.324 1.00 0.00 N ATOM 489 CA GLU A 29 1.128 -0.308 -8.520 1.00 0.00 C ATOM 490 C GLU A 29 -0.273 -0.806 -8.178 1.00 0.00 C ATOM 491 O GLU A 29 -1.258 -0.388 -8.787 1.00 0.00 O ATOM 492 CB GLU A 29 1.926 -1.423 -9.199 1.00 0.00 C ATOM 493 CG GLU A 29 1.277 -1.951 -10.467 1.00 0.00 C ATOM 494 CD GLU A 29 1.063 -0.869 -11.507 1.00 0.00 C ATOM 495 OE1 GLU A 29 1.966 -0.025 -11.680 1.00 0.00 O ATOM 496 OE2 GLU A 29 -0.010 -0.866 -12.147 1.00 0.00 O ATOM 0 H GLU A 29 2.738 -0.266 -7.177 1.00 0.00 H new ATOM 0 HA GLU A 29 1.038 0.534 -9.206 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.922 -1.051 -9.439 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.054 -2.246 -8.496 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.902 -2.738 -10.890 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.318 -2.405 -10.218 1.00 0.00 H new ATOM 503 N ARG A 30 -0.354 -1.702 -7.200 1.00 0.00 N ATOM 504 CA ARG A 30 -1.633 -2.259 -6.778 1.00 0.00 C ATOM 505 C ARG A 30 -2.677 -1.158 -6.610 1.00 0.00 C ATOM 506 O ARG A 30 -3.729 -1.182 -7.250 1.00 0.00 O ATOM 507 CB ARG A 30 -1.471 -3.026 -5.464 1.00 0.00 C ATOM 508 CG ARG A 30 -2.632 -3.959 -5.156 1.00 0.00 C ATOM 509 CD ARG A 30 -2.497 -4.578 -3.774 1.00 0.00 C ATOM 510 NE ARG A 30 -1.322 -5.441 -3.673 1.00 0.00 N ATOM 511 CZ ARG A 30 -1.295 -6.698 -4.100 1.00 0.00 C ATOM 512 NH1 ARG A 30 -2.372 -7.237 -4.654 1.00 0.00 N ATOM 513 NH2 ARG A 30 -0.189 -7.419 -3.973 1.00 0.00 N ATOM 0 H ARG A 30 0.451 -2.058 -6.685 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.975 -2.946 -7.553 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.550 -3.607 -5.503 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.363 -2.312 -4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.570 -3.407 -5.219 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.675 -4.748 -5.907 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.431 -3.787 -3.027 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.392 -5.157 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.476 -5.057 -3.251 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.225 -6.686 -4.753 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.348 -8.203 -4.981 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.642 -7.008 -3.547 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.169 -8.385 -4.301 1.00 0.00 H new ATOM 527 N LEU A 31 -2.379 -0.194 -5.746 1.00 0.00 N ATOM 528 CA LEU A 31 -3.291 0.916 -5.494 1.00 0.00 C ATOM 529 C LEU A 31 -3.666 1.619 -6.794 1.00 0.00 C ATOM 530 O LEU A 31 -4.837 1.904 -7.040 1.00 0.00 O ATOM 531 CB LEU A 31 -2.654 1.915 -4.526 1.00 0.00 C ATOM 532 CG LEU A 31 -2.679 1.526 -3.047 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.646 2.325 -2.268 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.069 1.736 -2.464 1.00 0.00 C ATOM 0 H LEU A 31 -1.513 -0.159 -5.208 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.199 0.513 -5.046 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.617 2.068 -4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.162 2.873 -4.638 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.428 0.468 -2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.678 2.035 -1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.653 2.125 -2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.866 3.389 -2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.068 1.454 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.349 2.785 -2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.787 1.119 -3.004 1.00 0.00 H new ATOM 546 N GLN A 32 -2.664 1.893 -7.623 1.00 0.00 N ATOM 547 CA GLN A 32 -2.890 2.561 -8.900 1.00 0.00 C ATOM 548 C GLN A 32 -3.865 1.768 -9.764 1.00 0.00 C ATOM 549 O GLN A 32 -4.720 2.342 -10.438 1.00 0.00 O ATOM 550 CB GLN A 32 -1.566 2.747 -9.643 1.00 0.00 C ATOM 551 CG GLN A 32 -0.857 4.049 -9.307 1.00 0.00 C ATOM 552 CD GLN A 32 -1.550 5.261 -9.898 1.00 0.00 C ATOM 553 OE1 GLN A 32 -2.309 5.148 -10.861 1.00 0.00 O ATOM 554 NE2 GLN A 32 -1.293 6.429 -9.323 1.00 0.00 N ATOM 0 H GLN A 32 -1.688 1.663 -7.434 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.326 3.540 -8.698 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.906 1.912 -9.407 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.753 2.711 -10.716 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.802 4.159 -8.224 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.168 4.006 -9.676 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.657 6.477 -8.527 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.731 7.279 -9.677 1.00 0.00 H new ATOM 563 N SER A 33 -3.730 0.446 -9.739 1.00 0.00 N ATOM 564 CA SER A 33 -4.597 -0.425 -10.524 1.00 0.00 C ATOM 565 C SER A 33 -6.047 -0.307 -10.063 1.00 0.00 C ATOM 566 O SER A 33 -6.967 -0.261 -10.879 1.00 0.00 O ATOM 567 CB SER A 33 -4.131 -1.878 -10.412 1.00 0.00 C ATOM 568 OG SER A 33 -4.550 -2.456 -9.188 1.00 0.00 O ATOM 0 H SER A 33 -3.029 -0.045 -9.184 1.00 0.00 H new ATOM 0 HA SER A 33 -4.539 -0.111 -11.566 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.529 -2.456 -11.246 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.044 -1.921 -10.485 1.00 0.00 H new ATOM 0 HG SER A 33 -3.942 -2.180 -8.471 1.00 0.00 H new ATOM 574 N TYR A 34 -6.241 -0.260 -8.750 1.00 0.00 N ATOM 575 CA TYR A 34 -7.578 -0.150 -8.179 1.00 0.00 C ATOM 576 C TYR A 34 -8.165 1.236 -8.429 1.00 0.00 C ATOM 577 O TYR A 34 -9.384 1.415 -8.438 1.00 0.00 O ATOM 578 CB TYR A 34 -7.539 -0.435 -6.676 1.00 0.00 C ATOM 579 CG TYR A 34 -8.824 -0.089 -5.960 1.00 0.00 C ATOM 580 CD1 TYR A 34 -9.240 1.231 -5.838 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.624 -1.081 -5.407 1.00 0.00 C ATOM 582 CE1 TYR A 34 -10.414 1.552 -5.184 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.800 -0.770 -4.752 1.00 0.00 C ATOM 584 CZ TYR A 34 -11.190 0.549 -4.643 1.00 0.00 C ATOM 585 OH TYR A 34 -12.361 0.865 -3.992 1.00 0.00 O ATOM 0 H TYR A 34 -5.490 -0.296 -8.061 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.215 -0.888 -8.666 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.320 -1.491 -6.521 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.721 0.129 -6.229 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.636 2.019 -6.262 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.321 -2.114 -5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.722 2.583 -5.097 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.410 -1.554 -4.328 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.789 0.044 -3.671 1.00 0.00 H new ATOM 595 N THR A 35 -7.289 2.215 -8.633 1.00 0.00 N ATOM 596 CA THR A 35 -7.719 3.585 -8.884 1.00 0.00 C ATOM 597 C THR A 35 -8.232 3.748 -10.310 1.00 0.00 C ATOM 598 O THR A 35 -9.183 4.490 -10.556 1.00 0.00 O ATOM 599 CB THR A 35 -6.572 4.585 -8.646 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.139 4.519 -7.282 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.014 6.003 -8.974 1.00 0.00 C ATOM 0 H THR A 35 -6.277 2.084 -8.629 1.00 0.00 H new ATOM 0 HA THR A 35 -8.527 3.796 -8.184 1.00 0.00 H new ATOM 0 HB THR A 35 -5.744 4.318 -9.303 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.691 3.662 -7.122 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.187 6.692 -8.798 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.315 6.057 -10.020 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.856 6.278 -8.339 1.00 0.00 H new ATOM 609 N ARG A 36 -7.597 3.050 -11.246 1.00 0.00 N ATOM 610 CA ARG A 36 -7.991 3.118 -12.648 1.00 0.00 C ATOM 611 C ARG A 36 -9.240 2.281 -12.904 1.00 0.00 C ATOM 612 O ARG A 36 -10.223 2.771 -13.459 1.00 0.00 O ATOM 613 CB ARG A 36 -6.849 2.636 -13.544 1.00 0.00 C ATOM 614 CG ARG A 36 -6.881 3.228 -14.944 1.00 0.00 C ATOM 615 CD ARG A 36 -5.671 2.797 -15.759 1.00 0.00 C ATOM 616 NE ARG A 36 -4.550 3.720 -15.605 1.00 0.00 N ATOM 617 CZ ARG A 36 -4.574 4.981 -16.022 1.00 0.00 C ATOM 618 NH1 ARG A 36 -5.656 5.466 -16.615 1.00 0.00 N ATOM 619 NH2 ARG A 36 -3.514 5.760 -15.846 1.00 0.00 N ATOM 0 H ARG A 36 -6.808 2.431 -11.059 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.217 4.158 -12.885 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.899 2.888 -13.074 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.890 1.549 -13.617 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.793 2.915 -15.452 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.909 4.316 -14.880 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.363 1.798 -15.450 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.947 2.734 -16.812 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.702 3.378 -15.153 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.473 4.871 -16.752 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.672 6.435 -16.934 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.680 5.391 -15.390 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.534 6.728 -16.167 1.00 0.00 H new ATOM 633 N GLN A 37 -9.194 1.017 -12.496 1.00 0.00 N ATOM 634 CA GLN A 37 -10.322 0.113 -12.682 1.00 0.00 C ATOM 635 C GLN A 37 -11.643 0.832 -12.433 1.00 0.00 C ATOM 636 O GLN A 37 -12.631 0.601 -13.132 1.00 0.00 O ATOM 637 CB GLN A 37 -10.198 -1.090 -11.745 1.00 0.00 C ATOM 638 CG GLN A 37 -10.242 -0.721 -10.271 1.00 0.00 C ATOM 639 CD GLN A 37 -10.187 -1.934 -9.364 1.00 0.00 C ATOM 640 OE1 GLN A 37 -9.320 -2.796 -9.512 1.00 0.00 O ATOM 641 NE2 GLN A 37 -11.115 -2.007 -8.416 1.00 0.00 N ATOM 0 H GLN A 37 -8.388 0.596 -12.035 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.309 -0.236 -13.714 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -11.004 -1.791 -11.959 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.262 -1.607 -11.954 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -9.405 -0.061 -10.040 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -11.155 -0.161 -10.068 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.815 -1.270 -8.329 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.128 -2.800 -7.775 1.00 0.00 H new ATOM 650 N THR A 38 -11.656 1.707 -11.432 1.00 0.00 N ATOM 651 CA THR A 38 -12.857 2.459 -11.089 1.00 0.00 C ATOM 652 C THR A 38 -12.697 3.935 -11.433 1.00 0.00 C ATOM 653 O THR A 38 -13.551 4.525 -12.093 1.00 0.00 O ATOM 654 CB THR A 38 -13.196 2.325 -9.593 1.00 0.00 C ATOM 655 OG1 THR A 38 -12.304 3.132 -8.815 1.00 0.00 O ATOM 656 CG2 THR A 38 -13.099 0.875 -9.143 1.00 0.00 C ATOM 0 H THR A 38 -10.848 1.912 -10.844 1.00 0.00 H new ATOM 0 HA THR A 38 -13.673 2.038 -11.677 1.00 0.00 H new ATOM 0 HB THR A 38 -14.220 2.667 -9.443 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.527 3.043 -7.865 1.00 0.00 H new ATOM 0 HG21 THR A 38 -13.343 0.806 -8.083 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.800 0.268 -9.717 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.085 0.510 -9.306 1.00 0.00 H new ATOM 664 N GLY A 39 -11.596 4.528 -10.980 1.00 0.00 N ATOM 665 CA GLY A 39 -11.344 5.931 -11.250 1.00 0.00 C ATOM 666 C GLY A 39 -11.525 6.800 -10.021 1.00 0.00 C ATOM 667 O GLY A 39 -11.680 8.017 -10.131 1.00 0.00 O ATOM 0 H GLY A 39 -10.874 4.061 -10.431 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.328 6.048 -11.628 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.018 6.273 -12.036 1.00 0.00 H new ATOM 671 N ILE A 40 -11.507 6.175 -8.849 1.00 0.00 N ATOM 672 CA ILE A 40 -11.671 6.899 -7.595 1.00 0.00 C ATOM 673 C ILE A 40 -10.326 7.143 -6.921 1.00 0.00 C ATOM 674 O ILE A 40 -9.719 6.224 -6.370 1.00 0.00 O ATOM 675 CB ILE A 40 -12.590 6.138 -6.621 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.038 6.176 -7.116 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.487 6.730 -5.223 1.00 0.00 C ATOM 678 CD1 ILE A 40 -14.930 5.149 -6.454 1.00 0.00 C ATOM 0 H ILE A 40 -11.380 5.169 -8.742 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.130 7.856 -7.842 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.267 5.098 -6.579 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.448 7.170 -6.938 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -14.049 6.014 -8.194 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.142 6.181 -4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.458 6.656 -4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -12.787 7.778 -5.249 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -15.941 5.234 -6.853 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.544 4.149 -6.653 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -14.949 5.323 -5.378 1.00 0.00 H new ATOM 690 N VAL A 41 -9.864 8.389 -6.966 1.00 0.00 N ATOM 691 CA VAL A 41 -8.591 8.756 -6.358 1.00 0.00 C ATOM 692 C VAL A 41 -8.649 8.620 -4.840 1.00 0.00 C ATOM 693 O VAL A 41 -9.539 9.169 -4.190 1.00 0.00 O ATOM 694 CB VAL A 41 -8.191 10.199 -6.718 1.00 0.00 C ATOM 695 CG1 VAL A 41 -6.883 10.576 -6.041 1.00 0.00 C ATOM 696 CG2 VAL A 41 -8.086 10.360 -8.227 1.00 0.00 C ATOM 0 H VAL A 41 -10.353 9.162 -7.418 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.842 8.071 -6.754 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.966 10.874 -6.356 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.617 11.599 -6.307 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.998 10.501 -4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.095 9.899 -6.370 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.803 11.385 -8.465 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.331 9.676 -8.614 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.049 10.134 -8.685 1.00 0.00 H new ATOM 706 N LEU A 42 -7.693 7.887 -4.281 1.00 0.00 N ATOM 707 CA LEU A 42 -7.633 7.679 -2.838 1.00 0.00 C ATOM 708 C LEU A 42 -6.854 8.800 -2.158 1.00 0.00 C ATOM 709 O LEU A 42 -5.648 8.939 -2.355 1.00 0.00 O ATOM 710 CB LEU A 42 -6.985 6.329 -2.524 1.00 0.00 C ATOM 711 CG LEU A 42 -7.628 5.107 -3.182 1.00 0.00 C ATOM 712 CD1 LEU A 42 -6.802 3.859 -2.910 1.00 0.00 C ATOM 713 CD2 LEU A 42 -9.055 4.923 -2.686 1.00 0.00 C ATOM 0 H LEU A 42 -6.949 7.427 -4.805 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.652 7.684 -2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.939 6.371 -2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.999 6.184 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.658 5.271 -4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.274 2.999 -3.386 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.799 3.992 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.741 3.691 -1.835 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.497 4.049 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.049 4.781 -1.605 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.643 5.807 -2.932 1.00 0.00 H new ATOM 725 N ASN A 43 -7.552 9.597 -1.355 1.00 0.00 N ATOM 726 CA ASN A 43 -6.925 10.705 -0.644 1.00 0.00 C ATOM 727 C ASN A 43 -6.069 10.195 0.511 1.00 0.00 C ATOM 728 O ASN A 43 -6.512 9.368 1.308 1.00 0.00 O ATOM 729 CB ASN A 43 -7.991 11.668 -0.118 1.00 0.00 C ATOM 730 CG ASN A 43 -9.038 12.000 -1.164 1.00 0.00 C ATOM 731 OD1 ASN A 43 -8.748 12.663 -2.160 1.00 0.00 O ATOM 732 ND2 ASN A 43 -10.264 11.539 -0.940 1.00 0.00 N ATOM 0 H ASN A 43 -8.552 9.496 -1.181 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.279 11.235 -1.344 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.478 11.227 0.752 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.512 12.588 0.217 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -11.011 11.731 -1.608 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -10.458 10.994 -0.100 1.00 0.00 H new ATOM 739 N ARG A 44 -4.841 10.696 0.595 1.00 0.00 N ATOM 740 CA ARG A 44 -3.922 10.291 1.652 1.00 0.00 C ATOM 741 C ARG A 44 -4.663 10.093 2.971 1.00 0.00 C ATOM 742 O ARG A 44 -5.611 10.811 3.293 1.00 0.00 O ATOM 743 CB ARG A 44 -2.819 11.337 1.827 1.00 0.00 C ATOM 744 CG ARG A 44 -1.635 11.136 0.895 1.00 0.00 C ATOM 745 CD ARG A 44 -0.928 12.449 0.601 1.00 0.00 C ATOM 746 NE ARG A 44 -1.506 13.137 -0.550 1.00 0.00 N ATOM 747 CZ ARG A 44 -1.310 14.425 -0.811 1.00 0.00 C ATOM 748 NH1 ARG A 44 -0.554 15.160 -0.008 1.00 0.00 N ATOM 749 NH2 ARG A 44 -1.870 14.979 -1.879 1.00 0.00 N ATOM 0 H ARG A 44 -4.460 11.383 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.471 9.342 1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.240 12.328 1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.467 11.312 2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.931 10.436 1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.977 10.689 -0.038 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.986 13.096 1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.129 12.258 0.416 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.092 12.599 -1.189 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.121 14.737 0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.405 16.148 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.451 14.416 -2.500 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.719 15.968 -2.079 1.00 0.00 H new