USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot -96:sc= -0.562! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -1.11 K(o=-1.1,f=-3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0898 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 18 ASN : amide:sc= -0.1 X(o=-0.1,f=-0.031) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.206 F(o=-1.2,f=-0.21) USER MOD Single : B 1 GLU N :NH3+ 144:sc= -0.201 (180deg=-1.49!) USER MOD Single : B 3 ASN : amide:sc= -0.897 K(o=-0.9,f=-1.4) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : B 5 HIS : no HD1:sc= -0.273 X(o=-0.27,f=-0.081) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 82:sc= -1.62! USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.022 6.827 9.397 1.00 0.00 N ATOM 2 CA GLY A 1 -0.062 7.089 8.288 1.00 0.00 C ATOM 3 C GLY A 1 -0.205 6.004 7.220 1.00 0.00 C ATOM 4 O GLY A 1 0.552 5.054 7.181 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.924 7.565 10.123 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.993 6.834 9.025 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.820 5.898 9.819 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.253 8.070 7.852 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.958 7.104 8.672 1.00 0.00 H new ATOM 10 N ILE A 2 -1.170 6.135 6.351 1.00 0.00 N ATOM 11 CA ILE A 2 -1.357 5.108 5.287 1.00 0.00 C ATOM 12 C ILE A 2 -0.678 5.582 3.997 1.00 0.00 C ATOM 13 O ILE A 2 -0.802 4.971 2.954 1.00 0.00 O ATOM 14 CB ILE A 2 -2.855 4.888 5.056 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.079 4.142 3.735 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.567 6.240 5.009 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.515 3.617 3.681 1.00 0.00 C ATOM 0 H ILE A 2 -1.836 6.907 6.332 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.905 4.165 5.594 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.259 4.291 5.873 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.893 4.808 2.893 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.375 3.315 3.649 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.633 6.084 4.845 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.418 6.763 5.954 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.158 6.838 4.195 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.674 3.087 2.742 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.685 2.936 4.515 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.211 4.453 3.748 1.00 0.00 H new ATOM 29 N GLY A 3 0.057 6.659 4.065 1.00 0.00 N ATOM 30 CA GLY A 3 0.759 7.158 2.849 1.00 0.00 C ATOM 31 C GLY A 3 2.016 6.317 2.632 1.00 0.00 C ATOM 32 O GLY A 3 1.985 5.297 1.976 1.00 0.00 O ATOM 0 H GLY A 3 0.201 7.214 4.909 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.104 7.091 1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.023 8.209 2.969 1.00 0.00 H new ATOM 36 N GLU A 4 3.120 6.731 3.187 1.00 0.00 N ATOM 37 CA GLU A 4 4.372 5.945 3.021 1.00 0.00 C ATOM 38 C GLU A 4 5.072 5.816 4.374 1.00 0.00 C ATOM 39 O GLU A 4 6.255 5.548 4.446 1.00 0.00 O ATOM 40 CB GLU A 4 5.296 6.649 2.031 1.00 0.00 C ATOM 41 CG GLU A 4 4.545 6.900 0.725 1.00 0.00 C ATOM 42 CD GLU A 4 4.689 8.371 0.329 1.00 0.00 C ATOM 43 OE1 GLU A 4 5.813 8.809 0.155 1.00 0.00 O ATOM 44 OE2 GLU A 4 3.671 9.033 0.209 1.00 0.00 O ATOM 0 H GLU A 4 3.209 7.579 3.748 1.00 0.00 H new ATOM 0 HA GLU A 4 4.129 4.953 2.640 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.644 7.593 2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.179 6.038 1.844 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.941 6.260 -0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.492 6.646 0.844 1.00 0.00 H new ATOM 51 N GLN A 5 4.351 6.002 5.448 1.00 0.00 N ATOM 52 CA GLN A 5 4.979 5.884 6.794 1.00 0.00 C ATOM 53 C GLN A 5 5.873 4.645 6.813 1.00 0.00 C ATOM 54 O GLN A 5 6.941 4.645 7.393 1.00 0.00 O ATOM 55 CB GLN A 5 3.891 5.748 7.860 1.00 0.00 C ATOM 56 CG GLN A 5 4.344 6.442 9.146 1.00 0.00 C ATOM 57 CD GLN A 5 4.984 5.414 10.083 1.00 0.00 C ATOM 58 OE1 GLN A 5 5.881 4.696 9.691 1.00 0.00 O ATOM 59 NE2 GLN A 5 4.558 5.315 11.312 1.00 0.00 N ATOM 0 H GLN A 5 3.357 6.230 5.450 1.00 0.00 H new ATOM 0 HA GLN A 5 5.573 6.774 7.004 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.961 6.191 7.504 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.688 4.695 8.055 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.058 7.232 8.913 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.493 6.916 9.635 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.804 5.919 11.641 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.979 4.634 11.944 1.00 0.00 H new ATOM 68 N CYS A 6 5.447 3.590 6.172 1.00 0.00 N ATOM 69 CA CYS A 6 6.277 2.354 6.145 1.00 0.00 C ATOM 70 C CYS A 6 7.601 2.653 5.439 1.00 0.00 C ATOM 71 O CYS A 6 7.688 2.627 4.227 1.00 0.00 O ATOM 72 CB CYS A 6 5.535 1.255 5.387 1.00 0.00 C ATOM 73 SG CYS A 6 5.815 -0.324 6.223 1.00 0.00 S ATOM 0 H CYS A 6 4.562 3.532 5.668 1.00 0.00 H new ATOM 0 HA CYS A 6 6.470 2.022 7.165 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.469 1.477 5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.887 1.204 4.357 1.00 0.00 H new ATOM 78 N CYS A 7 8.629 2.949 6.184 1.00 0.00 N ATOM 79 CA CYS A 7 9.941 3.261 5.546 1.00 0.00 C ATOM 80 C CYS A 7 11.063 2.463 6.217 1.00 0.00 C ATOM 81 O CYS A 7 12.085 2.195 5.619 1.00 0.00 O ATOM 82 CB CYS A 7 10.228 4.757 5.697 1.00 0.00 C ATOM 83 SG CYS A 7 11.202 5.330 4.284 1.00 0.00 S ATOM 0 H CYS A 7 8.619 2.989 7.203 1.00 0.00 H new ATOM 0 HA CYS A 7 9.897 2.991 4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.293 5.313 5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.769 4.943 6.625 1.00 0.00 H new ATOM 88 N THR A 8 10.891 2.088 7.456 1.00 0.00 N ATOM 89 CA THR A 8 11.963 1.319 8.150 1.00 0.00 C ATOM 90 C THR A 8 11.576 -0.159 8.238 1.00 0.00 C ATOM 91 O THR A 8 11.968 -0.854 9.154 1.00 0.00 O ATOM 92 CB THR A 8 12.155 1.881 9.560 1.00 0.00 C ATOM 93 OG1 THR A 8 10.889 2.023 10.187 1.00 0.00 O ATOM 94 CG2 THR A 8 12.842 3.245 9.478 1.00 0.00 C ATOM 0 H THR A 8 10.059 2.280 8.015 1.00 0.00 H new ATOM 0 HA THR A 8 12.892 1.410 7.587 1.00 0.00 H new ATOM 0 HB THR A 8 12.775 1.199 10.142 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.010 2.381 11.091 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.978 3.645 10.483 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.814 3.135 8.996 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.224 3.929 8.896 1.00 0.00 H new ATOM 102 N SER A 9 10.817 -0.647 7.295 1.00 0.00 N ATOM 103 CA SER A 9 10.418 -2.084 7.335 1.00 0.00 C ATOM 104 C SER A 9 9.240 -2.321 6.387 1.00 0.00 C ATOM 105 O SER A 9 8.664 -1.395 5.851 1.00 0.00 O ATOM 106 CB SER A 9 10.005 -2.460 8.759 1.00 0.00 C ATOM 107 OG SER A 9 9.616 -1.287 9.460 1.00 0.00 O ATOM 0 H SER A 9 10.457 -0.116 6.502 1.00 0.00 H new ATOM 0 HA SER A 9 11.262 -2.699 7.024 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.181 -3.173 8.735 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.833 -2.947 9.274 1.00 0.00 H new ATOM 0 HG SER A 9 10.375 -0.950 9.981 1.00 0.00 H new ATOM 113 N ILE A 10 8.879 -3.559 6.179 1.00 0.00 N ATOM 114 CA ILE A 10 7.738 -3.862 5.269 1.00 0.00 C ATOM 115 C ILE A 10 6.448 -3.955 6.087 1.00 0.00 C ATOM 116 O ILE A 10 6.385 -4.641 7.087 1.00 0.00 O ATOM 117 CB ILE A 10 7.991 -5.197 4.560 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.067 -5.006 3.489 1.00 0.00 C ATOM 119 CG2 ILE A 10 6.697 -5.684 3.900 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.289 -6.324 2.746 1.00 0.00 C ATOM 0 H ILE A 10 9.326 -4.373 6.600 1.00 0.00 H new ATOM 0 HA ILE A 10 7.643 -3.070 4.527 1.00 0.00 H new ATOM 0 HB ILE A 10 8.325 -5.936 5.288 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.763 -4.228 2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.998 -4.675 3.949 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.880 -6.633 3.397 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.929 -5.819 4.661 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.360 -4.946 3.172 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.056 -6.187 1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.612 -7.090 3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.358 -6.636 2.273 1.00 0.00 H new ATOM 132 N CYS A 11 5.419 -3.271 5.669 1.00 0.00 N ATOM 133 CA CYS A 11 4.134 -3.322 6.422 1.00 0.00 C ATOM 134 C CYS A 11 3.314 -4.527 5.952 1.00 0.00 C ATOM 135 O CYS A 11 2.765 -4.532 4.869 1.00 0.00 O ATOM 136 CB CYS A 11 3.346 -2.034 6.173 1.00 0.00 C ATOM 137 SG CYS A 11 4.066 -0.700 7.153 1.00 0.00 S ATOM 0 H CYS A 11 5.412 -2.679 4.839 1.00 0.00 H new ATOM 0 HA CYS A 11 4.340 -3.419 7.488 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.370 -1.777 5.114 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.299 -2.176 6.443 1.00 0.00 H new ATOM 142 N SER A 12 3.231 -5.549 6.759 1.00 0.00 N ATOM 143 CA SER A 12 2.449 -6.752 6.358 1.00 0.00 C ATOM 144 C SER A 12 1.080 -6.320 5.833 1.00 0.00 C ATOM 145 O SER A 12 0.339 -5.626 6.502 1.00 0.00 O ATOM 146 CB SER A 12 2.263 -7.667 7.570 1.00 0.00 C ATOM 147 OG SER A 12 2.571 -6.946 8.755 1.00 0.00 O ATOM 0 H SER A 12 3.671 -5.603 7.678 1.00 0.00 H new ATOM 0 HA SER A 12 2.986 -7.288 5.575 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.237 -8.033 7.610 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.910 -8.540 7.483 1.00 0.00 H new ATOM 0 HG SER A 12 2.451 -7.529 9.533 1.00 0.00 H new ATOM 153 N LEU A 13 0.737 -6.725 4.642 1.00 0.00 N ATOM 154 CA LEU A 13 -0.586 -6.339 4.078 1.00 0.00 C ATOM 155 C LEU A 13 -1.687 -6.697 5.076 1.00 0.00 C ATOM 156 O LEU A 13 -2.707 -6.048 5.146 1.00 0.00 O ATOM 157 CB LEU A 13 -0.822 -7.094 2.771 1.00 0.00 C ATOM 158 CG LEU A 13 -0.587 -6.157 1.584 1.00 0.00 C ATOM 159 CD1 LEU A 13 -1.758 -5.179 1.466 1.00 0.00 C ATOM 160 CD2 LEU A 13 0.710 -5.375 1.799 1.00 0.00 C ATOM 0 H LEU A 13 1.315 -7.306 4.035 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.601 -5.266 3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.151 -7.951 2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.840 -7.483 2.743 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.510 -6.744 0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.591 -4.512 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.683 -5.735 1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.836 -4.593 2.381 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.877 -4.708 0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.634 -4.788 2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.545 -6.071 1.883 1.00 0.00 H new ATOM 172 N TYR A 14 -1.481 -7.730 5.844 1.00 0.00 N ATOM 173 CA TYR A 14 -2.507 -8.148 6.843 1.00 0.00 C ATOM 174 C TYR A 14 -3.116 -6.916 7.521 1.00 0.00 C ATOM 175 O TYR A 14 -4.308 -6.842 7.739 1.00 0.00 O ATOM 176 CB TYR A 14 -1.841 -9.031 7.900 1.00 0.00 C ATOM 177 CG TYR A 14 -2.894 -9.783 8.675 1.00 0.00 C ATOM 178 CD1 TYR A 14 -3.726 -10.699 8.021 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.036 -9.566 10.050 1.00 0.00 C ATOM 180 CE1 TYR A 14 -4.698 -11.399 8.743 1.00 0.00 C ATOM 181 CE2 TYR A 14 -4.008 -10.265 10.772 1.00 0.00 C ATOM 182 CZ TYR A 14 -4.841 -11.182 10.119 1.00 0.00 C ATOM 183 OH TYR A 14 -5.799 -11.874 10.831 1.00 0.00 O ATOM 0 H TYR A 14 -0.640 -8.307 5.823 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.299 -8.701 6.337 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.157 -9.733 7.422 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.247 -8.418 8.577 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.617 -10.865 6.959 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.394 -8.858 10.554 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.339 -12.107 8.239 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.116 -10.098 11.833 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.764 -11.606 11.773 1.00 0.00 H new ATOM 193 N GLN A 15 -2.306 -5.953 7.868 1.00 0.00 N ATOM 194 CA GLN A 15 -2.829 -4.739 8.542 1.00 0.00 C ATOM 195 C GLN A 15 -3.484 -3.805 7.521 1.00 0.00 C ATOM 196 O GLN A 15 -4.527 -3.232 7.767 1.00 0.00 O ATOM 197 CB GLN A 15 -1.662 -4.020 9.213 1.00 0.00 C ATOM 198 CG GLN A 15 -1.547 -4.481 10.666 1.00 0.00 C ATOM 199 CD GLN A 15 -0.310 -3.849 11.306 1.00 0.00 C ATOM 200 OE1 GLN A 15 0.195 -2.854 10.828 1.00 0.00 O ATOM 201 NE2 GLN A 15 0.202 -4.390 12.378 1.00 0.00 N ATOM 0 H GLN A 15 -1.298 -5.959 7.711 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.577 -5.024 9.282 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.736 -4.231 8.679 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.814 -2.941 9.173 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.441 -4.197 11.220 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.477 -5.568 10.709 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.222 -5.226 12.780 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.026 -3.977 12.814 1.00 0.00 H new ATOM 210 N LEU A 16 -2.876 -3.638 6.380 1.00 0.00 N ATOM 211 CA LEU A 16 -3.454 -2.732 5.346 1.00 0.00 C ATOM 212 C LEU A 16 -4.717 -3.356 4.745 1.00 0.00 C ATOM 213 O LEU A 16 -5.418 -2.732 3.975 1.00 0.00 O ATOM 214 CB LEU A 16 -2.420 -2.521 4.234 1.00 0.00 C ATOM 215 CG LEU A 16 -1.592 -1.260 4.509 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.266 -1.158 6.003 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.287 -1.332 3.714 1.00 0.00 C ATOM 0 H LEU A 16 -2.001 -4.091 6.117 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.712 -1.779 5.807 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.763 -3.389 4.169 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.924 -2.431 3.272 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.166 -0.384 4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.678 -0.259 6.186 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.193 -1.109 6.575 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.695 -2.034 6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.306 -0.438 3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.277 -2.213 4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.513 -1.396 2.650 1.00 0.00 H new ATOM 229 N GLU A 17 -5.012 -4.581 5.081 1.00 0.00 N ATOM 230 CA GLU A 17 -6.223 -5.241 4.512 1.00 0.00 C ATOM 231 C GLU A 17 -7.491 -4.624 5.105 1.00 0.00 C ATOM 232 O GLU A 17 -8.526 -4.587 4.470 1.00 0.00 O ATOM 233 CB GLU A 17 -6.184 -6.732 4.828 1.00 0.00 C ATOM 234 CG GLU A 17 -5.514 -7.477 3.671 1.00 0.00 C ATOM 235 CD GLU A 17 -5.650 -8.985 3.886 1.00 0.00 C ATOM 236 OE1 GLU A 17 -6.558 -9.384 4.596 1.00 0.00 O ATOM 237 OE2 GLU A 17 -4.842 -9.718 3.337 1.00 0.00 O ATOM 0 H GLU A 17 -4.468 -5.155 5.725 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.232 -5.095 3.432 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.635 -6.905 5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.195 -7.109 4.982 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.975 -7.191 2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.461 -7.202 3.609 1.00 0.00 H new ATOM 244 N ASN A 18 -7.423 -4.140 6.312 1.00 0.00 N ATOM 245 CA ASN A 18 -8.630 -3.528 6.935 1.00 0.00 C ATOM 246 C ASN A 18 -9.057 -2.307 6.118 1.00 0.00 C ATOM 247 O ASN A 18 -10.179 -1.846 6.207 1.00 0.00 O ATOM 248 CB ASN A 18 -8.292 -3.090 8.358 1.00 0.00 C ATOM 249 CG ASN A 18 -9.577 -2.978 9.181 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.828 -3.791 10.048 1.00 0.00 O ATOM 251 ND2 ASN A 18 -10.407 -1.999 8.944 1.00 0.00 N ATOM 0 H ASN A 18 -6.586 -4.141 6.894 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.442 -4.255 6.957 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.615 -3.809 8.819 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.775 -2.131 8.341 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.267 -1.916 9.487 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.196 -1.316 8.216 1.00 0.00 H new ATOM 258 N TYR A 19 -8.165 -1.772 5.332 1.00 0.00 N ATOM 259 CA TYR A 19 -8.504 -0.571 4.517 1.00 0.00 C ATOM 260 C TYR A 19 -9.227 -0.979 3.230 1.00 0.00 C ATOM 261 O TYR A 19 -9.907 -0.180 2.620 1.00 0.00 O ATOM 262 CB TYR A 19 -7.219 0.178 4.161 1.00 0.00 C ATOM 263 CG TYR A 19 -6.614 0.756 5.415 1.00 0.00 C ATOM 264 CD1 TYR A 19 -7.429 1.416 6.342 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.240 0.634 5.652 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.870 1.953 7.505 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.681 1.171 6.815 1.00 0.00 C ATOM 268 CZ TYR A 19 -5.495 1.832 7.743 1.00 0.00 C ATOM 269 OH TYR A 19 -4.946 2.363 8.891 1.00 0.00 O ATOM 0 H TYR A 19 -7.212 -2.116 5.218 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.163 0.073 5.099 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.512 -0.498 3.681 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.434 0.973 3.447 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.489 1.510 6.159 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.612 0.125 4.936 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.499 2.462 8.221 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.621 1.076 6.998 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.981 2.191 8.902 1.00 0.00 H new ATOM 279 N CYS A 20 -9.086 -2.208 2.804 1.00 0.00 N ATOM 280 CA CYS A 20 -9.773 -2.638 1.551 1.00 0.00 C ATOM 281 C CYS A 20 -11.212 -2.110 1.570 1.00 0.00 C ATOM 282 O CYS A 20 -11.724 -1.709 2.597 1.00 0.00 O ATOM 283 CB CYS A 20 -9.733 -4.183 1.444 1.00 0.00 C ATOM 284 SG CYS A 20 -11.342 -4.881 0.954 1.00 0.00 S ATOM 0 H CYS A 20 -8.529 -2.927 3.266 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.267 -2.230 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.975 -4.476 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.433 -4.604 2.404 1.00 0.00 H new ATOM 289 N ASN A 21 -11.860 -2.106 0.441 1.00 0.00 N ATOM 290 CA ASN A 21 -13.261 -1.603 0.386 1.00 0.00 C ATOM 291 C ASN A 21 -14.168 -2.529 1.199 1.00 0.00 C ATOM 292 O ASN A 21 -13.701 -3.583 1.597 1.00 0.00 O ATOM 293 CB ASN A 21 -13.736 -1.574 -1.070 1.00 0.00 C ATOM 294 CG ASN A 21 -13.463 -0.196 -1.670 1.00 0.00 C ATOM 295 OD1 ASN A 21 -12.719 -0.103 -2.736 1.00 0.00 O flip ATOM 296 ND2 ASN A 21 -13.933 0.805 -1.165 1.00 0.00 N flip ATOM 0 H ASN A 21 -11.480 -2.430 -0.449 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.302 -0.597 0.802 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.220 -2.342 -1.647 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.801 -1.799 -1.120 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.515 0.730 -0.331 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.745 1.720 -1.576 1.00 0.00 H new TER 303 ASN A 21 ATOM 304 N GLU B 1 17.113 -7.414 -5.499 1.00 0.00 N ATOM 305 CA GLU B 1 15.764 -7.033 -4.991 1.00 0.00 C ATOM 306 C GLU B 1 15.336 -8.011 -3.894 1.00 0.00 C ATOM 307 O GLU B 1 15.498 -9.209 -4.019 1.00 0.00 O ATOM 308 CB GLU B 1 14.755 -7.079 -6.140 1.00 0.00 C ATOM 309 CG GLU B 1 14.750 -8.476 -6.763 1.00 0.00 C ATOM 310 CD GLU B 1 13.461 -9.202 -6.379 1.00 0.00 C ATOM 311 OE1 GLU B 1 13.138 -9.216 -5.202 1.00 0.00 O ATOM 312 OE2 GLU B 1 12.815 -9.733 -7.269 1.00 0.00 O ATOM 0 H1 GLU B 1 17.163 -7.231 -6.522 1.00 0.00 H new ATOM 0 H2 GLU B 1 17.839 -6.852 -5.011 1.00 0.00 H new ATOM 0 H3 GLU B 1 17.279 -8.425 -5.319 1.00 0.00 H new ATOM 0 HA GLU B 1 15.802 -6.024 -4.581 1.00 0.00 H new ATOM 0 HB2 GLU B 1 13.759 -6.830 -5.773 1.00 0.00 H new ATOM 0 HB3 GLU B 1 15.013 -6.335 -6.894 1.00 0.00 H new ATOM 0 HG2 GLU B 1 14.829 -8.402 -7.848 1.00 0.00 H new ATOM 0 HG3 GLU B 1 15.615 -9.042 -6.418 1.00 0.00 H new ATOM 321 N VAL B 2 14.790 -7.511 -2.820 1.00 0.00 N ATOM 322 CA VAL B 2 14.353 -8.414 -1.717 1.00 0.00 C ATOM 323 C VAL B 2 13.673 -7.590 -0.621 1.00 0.00 C ATOM 324 O VAL B 2 14.224 -6.630 -0.120 1.00 0.00 O ATOM 325 CB VAL B 2 15.571 -9.133 -1.134 1.00 0.00 C ATOM 326 CG1 VAL B 2 16.434 -8.132 -0.364 1.00 0.00 C ATOM 327 CG2 VAL B 2 15.101 -10.236 -0.184 1.00 0.00 C ATOM 0 H VAL B 2 14.627 -6.517 -2.658 1.00 0.00 H new ATOM 0 HA VAL B 2 13.649 -9.149 -2.107 1.00 0.00 H new ATOM 0 HB VAL B 2 16.157 -9.571 -1.942 1.00 0.00 H new ATOM 0 HG11 VAL B 2 17.302 -8.644 0.052 1.00 0.00 H new ATOM 0 HG12 VAL B 2 16.767 -7.343 -1.039 1.00 0.00 H new ATOM 0 HG13 VAL B 2 15.849 -7.694 0.445 1.00 0.00 H new ATOM 0 HG21 VAL B 2 15.967 -10.750 0.233 1.00 0.00 H new ATOM 0 HG22 VAL B 2 14.516 -9.796 0.624 1.00 0.00 H new ATOM 0 HG23 VAL B 2 14.484 -10.949 -0.731 1.00 0.00 H new ATOM 337 N ASN B 3 12.480 -7.960 -0.242 1.00 0.00 N ATOM 338 CA ASN B 3 11.766 -7.200 0.824 1.00 0.00 C ATOM 339 C ASN B 3 11.526 -5.763 0.355 1.00 0.00 C ATOM 340 O ASN B 3 11.974 -4.817 0.973 1.00 0.00 O ATOM 341 CB ASN B 3 12.615 -7.188 2.097 1.00 0.00 C ATOM 342 CG ASN B 3 13.010 -8.621 2.456 1.00 0.00 C ATOM 343 OD1 ASN B 3 14.157 -8.891 2.754 1.00 0.00 O ATOM 344 ND2 ASN B 3 12.103 -9.558 2.439 1.00 0.00 N ATOM 0 H ASN B 3 11.969 -8.756 -0.624 1.00 0.00 H new ATOM 0 HA ASN B 3 10.808 -7.677 1.031 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.507 -6.580 1.947 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.056 -6.737 2.916 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.356 -10.517 2.676 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.140 -9.332 2.189 1.00 0.00 H new ATOM 351 N GLN B 4 10.823 -5.590 -0.731 1.00 0.00 N ATOM 352 CA GLN B 4 10.557 -4.213 -1.234 1.00 0.00 C ATOM 353 C GLN B 4 10.111 -3.322 -0.073 1.00 0.00 C ATOM 354 O GLN B 4 9.651 -3.798 0.946 1.00 0.00 O ATOM 355 CB GLN B 4 9.454 -4.258 -2.293 1.00 0.00 C ATOM 356 CG GLN B 4 10.052 -3.947 -3.666 1.00 0.00 C ATOM 357 CD GLN B 4 10.147 -5.237 -4.484 1.00 0.00 C ATOM 358 OE1 GLN B 4 10.695 -6.220 -4.028 1.00 0.00 O ATOM 359 NE2 GLN B 4 9.633 -5.273 -5.682 1.00 0.00 N ATOM 0 H GLN B 4 10.422 -6.342 -1.291 1.00 0.00 H new ATOM 0 HA GLN B 4 11.468 -3.808 -1.675 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.985 -5.242 -2.303 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.674 -3.536 -2.052 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.433 -3.218 -4.188 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.041 -3.502 -3.552 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.173 -4.447 -6.065 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.691 -6.127 -6.236 1.00 0.00 H new ATOM 368 N HIS B 5 10.245 -2.034 -0.220 1.00 0.00 N ATOM 369 CA HIS B 5 9.829 -1.112 0.873 1.00 0.00 C ATOM 370 C HIS B 5 8.624 -0.286 0.419 1.00 0.00 C ATOM 371 O HIS B 5 8.023 -0.551 -0.604 1.00 0.00 O ATOM 372 CB HIS B 5 10.986 -0.171 1.216 1.00 0.00 C ATOM 373 CG HIS B 5 11.799 -0.757 2.337 1.00 0.00 C ATOM 374 ND1 HIS B 5 12.733 -0.012 3.038 1.00 0.00 N ATOM 375 CD2 HIS B 5 11.832 -2.014 2.888 1.00 0.00 C ATOM 376 CE1 HIS B 5 13.284 -0.819 3.964 1.00 0.00 C ATOM 377 NE2 HIS B 5 12.771 -2.051 3.915 1.00 0.00 N ATOM 0 H HIS B 5 10.625 -1.579 -1.050 1.00 0.00 H new ATOM 0 HA HIS B 5 9.559 -1.696 1.753 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.615 -0.017 0.339 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.599 0.806 1.506 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.222 -2.848 2.573 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.048 -0.508 4.661 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.015 -2.848 4.503 1.00 0.00 H new ATOM 385 N LEU B 6 8.265 0.714 1.178 1.00 0.00 N ATOM 386 CA LEU B 6 7.098 1.563 0.803 1.00 0.00 C ATOM 387 C LEU B 6 7.390 3.013 1.190 1.00 0.00 C ATOM 388 O LEU B 6 6.818 3.549 2.118 1.00 0.00 O ATOM 389 CB LEU B 6 5.856 1.060 1.545 1.00 0.00 C ATOM 390 CG LEU B 6 5.931 -0.460 1.680 1.00 0.00 C ATOM 391 CD1 LEU B 6 6.803 -0.826 2.883 1.00 0.00 C ATOM 392 CD2 LEU B 6 4.524 -1.029 1.876 1.00 0.00 C ATOM 0 H LEU B 6 8.732 0.980 2.045 1.00 0.00 H new ATOM 0 HA LEU B 6 6.921 1.508 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.795 1.522 2.530 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.954 1.345 1.003 1.00 0.00 H new ATOM 0 HG LEU B 6 6.368 -0.881 0.775 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.855 -1.911 2.978 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.807 -0.425 2.740 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.369 -0.403 3.789 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.580 -2.113 1.972 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.083 -0.607 2.779 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.905 -0.772 1.016 1.00 0.00 H new ATOM 404 N CYS B 7 8.287 3.650 0.484 1.00 0.00 N ATOM 405 CA CYS B 7 8.631 5.064 0.806 1.00 0.00 C ATOM 406 C CYS B 7 8.736 5.877 -0.486 1.00 0.00 C ATOM 407 O CYS B 7 9.711 5.792 -1.207 1.00 0.00 O ATOM 408 CB CYS B 7 9.977 5.102 1.533 1.00 0.00 C ATOM 409 SG CYS B 7 9.830 6.113 3.026 1.00 0.00 S ATOM 0 H CYS B 7 8.797 3.250 -0.304 1.00 0.00 H new ATOM 0 HA CYS B 7 7.853 5.489 1.440 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.289 4.091 1.795 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.745 5.513 0.877 1.00 0.00 H new ATOM 414 N GLY B 8 7.743 6.669 -0.787 1.00 0.00 N ATOM 415 CA GLY B 8 7.796 7.489 -2.032 1.00 0.00 C ATOM 416 C GLY B 8 6.717 7.017 -3.007 1.00 0.00 C ATOM 417 O GLY B 8 7.000 6.645 -4.129 1.00 0.00 O ATOM 0 H GLY B 8 6.899 6.784 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.647 8.542 -1.792 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.780 7.403 -2.494 1.00 0.00 H new ATOM 421 N SER B 9 5.482 7.028 -2.589 1.00 0.00 N ATOM 422 CA SER B 9 4.386 6.580 -3.492 1.00 0.00 C ATOM 423 C SER B 9 4.530 5.081 -3.760 1.00 0.00 C ATOM 424 O SER B 9 4.009 4.558 -4.724 1.00 0.00 O ATOM 425 CB SER B 9 4.471 7.345 -4.816 1.00 0.00 C ATOM 426 OG SER B 9 3.364 8.232 -4.919 1.00 0.00 O ATOM 0 H SER B 9 5.184 7.328 -1.661 1.00 0.00 H new ATOM 0 HA SER B 9 3.423 6.775 -3.021 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.405 7.904 -4.867 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.471 6.647 -5.653 1.00 0.00 H new ATOM 0 HG SER B 9 3.417 8.724 -5.765 1.00 0.00 H new ATOM 432 N GLU B 10 5.237 4.383 -2.912 1.00 0.00 N ATOM 433 CA GLU B 10 5.417 2.919 -3.121 1.00 0.00 C ATOM 434 C GLU B 10 4.464 2.147 -2.203 1.00 0.00 C ATOM 435 O GLU B 10 4.390 0.936 -2.252 1.00 0.00 O ATOM 436 CB GLU B 10 6.860 2.530 -2.798 1.00 0.00 C ATOM 437 CG GLU B 10 7.771 2.938 -3.958 1.00 0.00 C ATOM 438 CD GLU B 10 7.441 2.094 -5.190 1.00 0.00 C ATOM 439 OE1 GLU B 10 6.848 1.041 -5.023 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.786 2.516 -6.282 1.00 0.00 O ATOM 0 H GLU B 10 5.697 4.764 -2.085 1.00 0.00 H new ATOM 0 HA GLU B 10 5.197 2.674 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU B 10 7.183 3.019 -1.879 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.929 1.456 -2.628 1.00 0.00 H new ATOM 0 HG2 GLU B 10 7.638 3.996 -4.183 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.816 2.800 -3.679 1.00 0.00 H new ATOM 447 N LEU B 11 3.735 2.837 -1.367 1.00 0.00 N ATOM 448 CA LEU B 11 2.793 2.134 -0.453 1.00 0.00 C ATOM 449 C LEU B 11 1.492 1.830 -1.195 1.00 0.00 C ATOM 450 O LEU B 11 0.745 0.950 -0.820 1.00 0.00 O ATOM 451 CB LEU B 11 2.490 3.019 0.759 1.00 0.00 C ATOM 452 CG LEU B 11 1.725 2.206 1.803 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.451 0.884 2.056 1.00 0.00 C ATOM 454 CD2 LEU B 11 1.647 3.000 3.107 1.00 0.00 C ATOM 0 H LEU B 11 3.752 3.853 -1.279 1.00 0.00 H new ATOM 0 HA LEU B 11 3.249 1.203 -0.116 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.418 3.399 1.187 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.902 3.884 0.453 1.00 0.00 H new ATOM 0 HG LEU B 11 0.718 2.002 1.438 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.904 0.305 2.801 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.509 0.317 1.127 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.458 1.086 2.421 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.102 2.422 3.853 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.654 3.203 3.470 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.129 3.942 2.929 1.00 0.00 H new ATOM 466 N VAL B 12 1.212 2.551 -2.245 1.00 0.00 N ATOM 467 CA VAL B 12 -0.043 2.297 -3.004 1.00 0.00 C ATOM 468 C VAL B 12 -0.019 0.859 -3.538 1.00 0.00 C ATOM 469 O VAL B 12 -1.007 0.153 -3.495 1.00 0.00 O ATOM 470 CB VAL B 12 -0.159 3.325 -4.150 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.009 2.658 -5.524 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.526 4.006 -4.073 1.00 0.00 C ATOM 0 H VAL B 12 1.797 3.303 -2.609 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.914 2.409 -2.359 1.00 0.00 H new ATOM 0 HB VAL B 12 0.643 4.054 -4.036 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.096 3.412 -6.306 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.967 2.177 -5.591 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.791 1.910 -5.653 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.616 4.734 -4.879 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.312 3.257 -4.171 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.626 4.513 -3.113 1.00 0.00 H new ATOM 482 N GLU B 13 1.108 0.423 -4.030 1.00 0.00 N ATOM 483 CA GLU B 13 1.199 -0.967 -4.555 1.00 0.00 C ATOM 484 C GLU B 13 0.839 -1.940 -3.435 1.00 0.00 C ATOM 485 O GLU B 13 0.095 -2.881 -3.627 1.00 0.00 O ATOM 486 CB GLU B 13 2.628 -1.242 -5.025 1.00 0.00 C ATOM 487 CG GLU B 13 2.701 -2.636 -5.653 1.00 0.00 C ATOM 488 CD GLU B 13 4.074 -2.836 -6.296 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.991 -2.124 -5.920 1.00 0.00 O ATOM 490 OE2 GLU B 13 4.184 -3.697 -7.153 1.00 0.00 O ATOM 0 H GLU B 13 1.968 0.969 -4.091 1.00 0.00 H new ATOM 0 HA GLU B 13 0.513 -1.092 -5.393 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.935 -0.488 -5.750 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.318 -1.174 -4.184 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.529 -3.398 -4.893 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.917 -2.750 -6.402 1.00 0.00 H new ATOM 497 N ALA B 14 1.360 -1.711 -2.263 1.00 0.00 N ATOM 498 CA ALA B 14 1.051 -2.611 -1.117 1.00 0.00 C ATOM 499 C ALA B 14 -0.458 -2.612 -0.875 1.00 0.00 C ATOM 500 O ALA B 14 -1.049 -3.630 -0.569 1.00 0.00 O ATOM 501 CB ALA B 14 1.766 -2.105 0.136 1.00 0.00 C ATOM 0 H ALA B 14 1.989 -0.937 -2.048 1.00 0.00 H new ATOM 0 HA ALA B 14 1.389 -3.622 -1.343 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.540 -2.763 0.975 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.842 -2.095 -0.038 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.426 -1.095 0.366 1.00 0.00 H new ATOM 507 N LEU B 15 -1.086 -1.477 -1.009 1.00 0.00 N ATOM 508 CA LEU B 15 -2.556 -1.410 -0.787 1.00 0.00 C ATOM 509 C LEU B 15 -3.274 -2.166 -1.905 1.00 0.00 C ATOM 510 O LEU B 15 -4.393 -2.613 -1.746 1.00 0.00 O ATOM 511 CB LEU B 15 -3.003 0.052 -0.780 1.00 0.00 C ATOM 512 CG LEU B 15 -2.662 0.679 0.571 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.297 2.151 0.376 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.874 0.571 1.500 1.00 0.00 C ATOM 0 H LEU B 15 -0.644 -0.593 -1.263 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.803 -1.866 0.172 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.509 0.599 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.075 0.117 -0.964 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.815 0.153 1.013 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.054 2.597 1.341 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.435 2.227 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.142 2.680 -0.066 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.634 1.018 2.465 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.720 1.097 1.057 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.133 -0.479 1.640 1.00 0.00 H new ATOM 526 N GLU B 16 -2.640 -2.324 -3.034 1.00 0.00 N ATOM 527 CA GLU B 16 -3.289 -3.062 -4.151 1.00 0.00 C ATOM 528 C GLU B 16 -3.514 -4.510 -3.718 1.00 0.00 C ATOM 529 O GLU B 16 -4.403 -5.186 -4.197 1.00 0.00 O ATOM 530 CB GLU B 16 -2.384 -3.030 -5.384 1.00 0.00 C ATOM 531 CG GLU B 16 -2.396 -1.623 -5.987 1.00 0.00 C ATOM 532 CD GLU B 16 -3.531 -1.512 -7.008 1.00 0.00 C ATOM 533 OE1 GLU B 16 -4.091 -2.537 -7.357 1.00 0.00 O ATOM 534 OE2 GLU B 16 -3.819 -0.401 -7.424 1.00 0.00 O ATOM 0 H GLU B 16 -1.702 -1.974 -3.230 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.243 -2.596 -4.398 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.367 -3.311 -5.110 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.728 -3.756 -6.120 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.527 -0.880 -5.200 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.440 -1.414 -6.467 1.00 0.00 H new ATOM 541 N LEU B 17 -2.714 -4.984 -2.805 1.00 0.00 N ATOM 542 CA LEU B 17 -2.871 -6.380 -2.316 1.00 0.00 C ATOM 543 C LEU B 17 -3.979 -6.409 -1.263 1.00 0.00 C ATOM 544 O LEU B 17 -4.555 -7.439 -0.973 1.00 0.00 O ATOM 545 CB LEU B 17 -1.548 -6.839 -1.693 1.00 0.00 C ATOM 546 CG LEU B 17 -1.690 -8.250 -1.107 1.00 0.00 C ATOM 547 CD1 LEU B 17 -2.415 -8.181 0.241 1.00 0.00 C ATOM 548 CD2 LEU B 17 -2.486 -9.132 -2.074 1.00 0.00 C ATOM 0 H LEU B 17 -1.953 -4.460 -2.374 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.133 -7.045 -3.139 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.762 -6.830 -2.448 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.247 -6.143 -0.910 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.698 -8.678 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.513 -9.185 0.653 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.843 -7.560 0.931 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -3.405 -7.748 0.100 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.585 -10.133 -1.655 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -3.476 -8.703 -2.227 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.964 -9.188 -3.029 1.00 0.00 H new ATOM 560 N VAL B 18 -4.278 -5.278 -0.687 1.00 0.00 N ATOM 561 CA VAL B 18 -5.344 -5.225 0.350 1.00 0.00 C ATOM 562 C VAL B 18 -6.649 -5.772 -0.230 1.00 0.00 C ATOM 563 O VAL B 18 -6.982 -6.927 -0.052 1.00 0.00 O ATOM 564 CB VAL B 18 -5.535 -3.774 0.798 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.865 -3.628 1.541 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.385 -3.383 1.728 1.00 0.00 C ATOM 0 H VAL B 18 -3.828 -4.386 -0.891 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.057 -5.833 1.208 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.543 -3.122 -0.076 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.994 -2.593 1.857 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.684 -3.910 0.880 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.866 -4.277 2.417 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.514 -2.350 2.052 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.382 -4.039 2.599 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.438 -3.481 1.197 1.00 0.00 H new ATOM 576 N CYS B 19 -7.387 -4.958 -0.926 1.00 0.00 N ATOM 577 CA CYS B 19 -8.662 -5.440 -1.518 1.00 0.00 C ATOM 578 C CYS B 19 -8.385 -5.921 -2.943 1.00 0.00 C ATOM 579 O CYS B 19 -8.647 -7.054 -3.286 1.00 0.00 O ATOM 580 CB CYS B 19 -9.683 -4.299 -1.540 1.00 0.00 C ATOM 581 SG CYS B 19 -11.310 -4.939 -1.070 1.00 0.00 S ATOM 0 H CYS B 19 -7.163 -3.980 -1.111 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.066 -6.259 -0.923 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.378 -3.510 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.728 -3.856 -2.535 1.00 0.00 H new ATOM 586 N GLY B 20 -7.831 -5.070 -3.764 1.00 0.00 N ATOM 587 CA GLY B 20 -7.509 -5.475 -5.163 1.00 0.00 C ATOM 588 C GLY B 20 -8.754 -5.394 -6.051 1.00 0.00 C ATOM 589 O GLY B 20 -8.836 -4.577 -6.946 1.00 0.00 O ATOM 0 H GLY B 20 -7.587 -4.109 -3.525 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.728 -4.828 -5.563 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.116 -6.492 -5.171 1.00 0.00 H new ATOM 593 N GLU B 21 -9.715 -6.245 -5.824 1.00 0.00 N ATOM 594 CA GLU B 21 -10.944 -6.227 -6.667 1.00 0.00 C ATOM 595 C GLU B 21 -11.643 -4.874 -6.547 1.00 0.00 C ATOM 596 O GLU B 21 -11.566 -4.042 -7.428 1.00 0.00 O ATOM 597 CB GLU B 21 -11.896 -7.329 -6.201 1.00 0.00 C ATOM 598 CG GLU B 21 -12.272 -8.217 -7.390 1.00 0.00 C ATOM 599 CD GLU B 21 -13.292 -7.489 -8.267 1.00 0.00 C ATOM 600 OE1 GLU B 21 -13.817 -6.483 -7.818 1.00 0.00 O ATOM 601 OE2 GLU B 21 -13.532 -7.950 -9.371 1.00 0.00 O ATOM 0 H GLU B 21 -9.703 -6.953 -5.090 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.664 -6.395 -7.707 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.423 -7.927 -5.422 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.793 -6.889 -5.765 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.383 -8.459 -7.972 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.688 -9.160 -7.036 1.00 0.00 H new ATOM 608 N ARG B 22 -12.332 -4.651 -5.464 1.00 0.00 N ATOM 609 CA ARG B 22 -13.045 -3.356 -5.287 1.00 0.00 C ATOM 610 C ARG B 22 -12.027 -2.237 -5.081 1.00 0.00 C ATOM 611 O ARG B 22 -12.298 -1.081 -5.335 1.00 0.00 O ATOM 612 CB ARG B 22 -13.957 -3.443 -4.065 1.00 0.00 C ATOM 613 CG ARG B 22 -15.326 -3.973 -4.488 1.00 0.00 C ATOM 614 CD ARG B 22 -16.413 -3.117 -3.845 1.00 0.00 C ATOM 615 NE ARG B 22 -16.673 -3.609 -2.457 1.00 0.00 N ATOM 616 CZ ARG B 22 -16.998 -4.853 -2.232 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.266 -5.655 -3.227 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.097 -5.285 -1.005 1.00 0.00 N ATOM 0 H ARG B 22 -12.432 -5.310 -4.692 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.642 -3.145 -6.175 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.517 -4.100 -3.315 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -14.062 -2.460 -3.605 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.420 -3.947 -5.574 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -15.437 -5.014 -4.183 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -16.103 -2.072 -3.821 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -17.327 -3.164 -4.437 1.00 0.00 H new ATOM 0 HE ARG B 22 -16.595 -2.961 -1.673 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.222 -5.310 -4.186 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.519 -6.626 -3.045 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -16.921 -4.651 -0.225 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.351 -6.256 -0.825 1.00 0.00 H new ATOM 632 N GLY B 23 -10.857 -2.572 -4.617 1.00 0.00 N ATOM 633 CA GLY B 23 -9.823 -1.526 -4.390 1.00 0.00 C ATOM 634 C GLY B 23 -9.711 -1.248 -2.893 1.00 0.00 C ATOM 635 O GLY B 23 -10.358 -1.881 -2.084 1.00 0.00 O ATOM 0 H GLY B 23 -10.572 -3.524 -4.385 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.862 -1.856 -4.784 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.089 -0.613 -4.923 1.00 0.00 H new ATOM 639 N PHE B 24 -8.896 -0.306 -2.517 1.00 0.00 N ATOM 640 CA PHE B 24 -8.745 0.012 -1.072 1.00 0.00 C ATOM 641 C PHE B 24 -9.107 1.478 -0.838 1.00 0.00 C ATOM 642 O PHE B 24 -9.581 2.159 -1.725 1.00 0.00 O ATOM 643 CB PHE B 24 -7.292 -0.218 -0.653 1.00 0.00 C ATOM 644 CG PHE B 24 -6.378 0.187 -1.787 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.144 -0.694 -2.849 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.768 1.447 -1.776 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.301 -0.315 -3.900 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.926 1.825 -2.826 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.692 0.945 -3.888 1.00 0.00 C ATOM 0 H PHE B 24 -8.327 0.258 -3.148 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.403 -0.629 -0.486 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.062 0.363 0.240 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.135 -1.267 -0.400 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.614 -1.666 -2.858 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.948 2.127 -0.956 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.121 -0.995 -4.720 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.456 2.797 -2.817 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.041 1.238 -4.699 1.00 0.00 H new ATOM 659 N PHE B 25 -8.877 1.970 0.345 1.00 0.00 N ATOM 660 CA PHE B 25 -9.198 3.395 0.633 1.00 0.00 C ATOM 661 C PHE B 25 -7.889 4.134 0.940 1.00 0.00 C ATOM 662 O PHE B 25 -7.278 3.933 1.970 1.00 0.00 O ATOM 663 CB PHE B 25 -10.194 3.459 1.815 1.00 0.00 C ATOM 664 CG PHE B 25 -9.614 4.197 3.004 1.00 0.00 C ATOM 665 CD1 PHE B 25 -8.835 3.509 3.941 1.00 0.00 C ATOM 666 CD2 PHE B 25 -9.861 5.566 3.170 1.00 0.00 C ATOM 667 CE1 PHE B 25 -8.301 4.189 5.042 1.00 0.00 C ATOM 668 CE2 PHE B 25 -9.328 6.245 4.273 1.00 0.00 C ATOM 669 CZ PHE B 25 -8.548 5.557 5.208 1.00 0.00 C ATOM 0 H PHE B 25 -8.480 1.447 1.126 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.670 3.877 -0.223 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.109 3.954 1.492 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.468 2.447 2.114 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.646 2.453 3.815 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.462 6.098 2.448 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.698 3.658 5.764 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.519 7.300 4.402 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.136 6.081 6.058 1.00 0.00 H new ATOM 679 N TYR B 26 -7.445 4.976 0.050 1.00 0.00 N ATOM 680 CA TYR B 26 -6.171 5.703 0.301 1.00 0.00 C ATOM 681 C TYR B 26 -6.464 7.138 0.744 1.00 0.00 C ATOM 682 O TYR B 26 -6.723 8.008 -0.062 1.00 0.00 O ATOM 683 CB TYR B 26 -5.325 5.724 -0.973 1.00 0.00 C ATOM 684 CG TYR B 26 -3.870 5.680 -0.591 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.378 6.570 0.367 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.015 4.749 -1.186 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.031 6.532 0.732 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.665 4.707 -0.822 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.171 5.600 0.138 1.00 0.00 C ATOM 690 OH TYR B 26 0.160 5.561 0.496 1.00 0.00 O ATOM 0 H TYR B 26 -7.905 5.191 -0.834 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.623 5.189 1.091 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.575 4.872 -1.606 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.536 6.624 -1.551 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.041 7.289 0.826 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.396 4.062 -1.927 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.652 7.221 1.472 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.004 3.987 -1.281 1.00 0.00 H new ATOM 0 HH TYR B 26 0.261 5.050 1.326 1.00 0.00 H new ATOM 700 N GLU B 27 -6.413 7.386 2.023 1.00 0.00 N ATOM 701 CA GLU B 27 -6.673 8.760 2.537 1.00 0.00 C ATOM 702 C GLU B 27 -6.027 8.899 3.917 1.00 0.00 C ATOM 703 O GLU B 27 -6.668 8.683 4.927 1.00 0.00 O ATOM 704 CB GLU B 27 -8.182 8.990 2.651 1.00 0.00 C ATOM 705 CG GLU B 27 -8.736 9.444 1.299 1.00 0.00 C ATOM 706 CD GLU B 27 -7.982 10.689 0.828 1.00 0.00 C ATOM 707 OE1 GLU B 27 -8.187 11.739 1.413 1.00 0.00 O ATOM 708 OE2 GLU B 27 -7.215 10.572 -0.114 1.00 0.00 O ATOM 0 H GLU B 27 -6.201 6.691 2.739 1.00 0.00 H new ATOM 0 HA GLU B 27 -6.252 9.497 1.854 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -8.677 8.072 2.968 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -8.389 9.743 3.411 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -8.633 8.645 0.565 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -9.800 9.662 1.385 1.00 0.00 H new ATOM 715 N PRO B 28 -4.767 9.246 3.914 1.00 0.00 N ATOM 716 CA PRO B 28 -3.967 9.416 5.148 1.00 0.00 C ATOM 717 C PRO B 28 -4.595 10.488 6.039 1.00 0.00 C ATOM 718 O PRO B 28 -4.381 11.670 5.855 1.00 0.00 O ATOM 719 CB PRO B 28 -2.568 9.845 4.689 1.00 0.00 C ATOM 720 CG PRO B 28 -2.588 9.924 3.150 1.00 0.00 C ATOM 721 CD PRO B 28 -3.990 9.516 2.683 1.00 0.00 C ATOM 0 HA PRO B 28 -3.926 8.497 5.732 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -2.303 10.811 5.119 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -1.818 9.130 5.026 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -2.352 10.934 2.815 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -1.834 9.262 2.723 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -4.452 10.310 2.096 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.948 8.632 2.047 1.00 0.00 H new ATOM 729 N LYS B 29 -5.371 10.078 7.005 1.00 0.00 N ATOM 730 CA LYS B 29 -6.021 11.063 7.916 1.00 0.00 C ATOM 731 C LYS B 29 -5.012 12.147 8.299 1.00 0.00 C ATOM 732 O LYS B 29 -3.825 11.883 8.209 1.00 0.00 O ATOM 733 CB LYS B 29 -6.497 10.340 9.177 1.00 0.00 C ATOM 734 CG LYS B 29 -5.429 9.339 9.620 1.00 0.00 C ATOM 735 CD LYS B 29 -5.850 7.926 9.211 1.00 0.00 C ATOM 736 CE LYS B 29 -5.483 6.945 10.324 1.00 0.00 C ATOM 737 NZ LYS B 29 -6.457 5.818 10.334 1.00 0.00 N ATOM 0 H LYS B 29 -5.584 9.100 7.203 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.871 11.523 7.413 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -6.689 11.060 9.972 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -7.437 9.824 8.981 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -4.470 9.590 9.166 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -5.293 9.391 10.700 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -6.923 7.895 9.023 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -5.355 7.642 8.283 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -4.473 6.565 10.170 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -5.489 7.453 11.288 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -6.208 5.150 11.091 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -7.415 6.188 10.500 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -6.430 5.328 9.417 1.00 0.00 H new TER 751 LYS B 29