USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 300 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 -65:sc= 1.02 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN :FLIP amide:sc= -0.254 F(o=-0.8,f=-0.25) USER MOD Single : A 12 SER OG : rot 180:sc= -2.84! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0839 K(o=-0.084,f=-2.3!) USER MOD Single : A 18 ASN : amide:sc= -0.161 K(o=-0.16,f=-1.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0328 X(o=-0.033,f=0) USER MOD Single : B 4 GLN :FLIP amide:sc= -0.115 F(o=-0.9,f=-0.12) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -0.384 F(o=-1.4,f=-0.38) USER MOD Single : B 9 SER OG : rot 180:sc= -0.0298 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 3.861 -1.284 8.574 1.00 0.00 N ATOM 43 CA GLU A 4 5.165 -1.874 8.983 1.00 0.00 C ATOM 44 C GLU A 4 5.806 -2.628 7.810 1.00 0.00 C ATOM 45 O GLU A 4 6.832 -2.232 7.293 1.00 0.00 O ATOM 46 CB GLU A 4 4.926 -2.843 10.138 1.00 0.00 C ATOM 47 CG GLU A 4 5.637 -2.332 11.392 1.00 0.00 C ATOM 48 CD GLU A 4 5.977 -3.511 12.304 1.00 0.00 C ATOM 49 OE1 GLU A 4 5.055 -4.152 12.780 1.00 0.00 O ATOM 50 OE2 GLU A 4 7.155 -3.752 12.513 1.00 0.00 O ATOM 0 HA GLU A 4 5.838 -1.075 9.292 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.857 -2.941 10.328 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.296 -3.834 9.877 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.547 -1.799 11.115 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.000 -1.622 11.920 1.00 0.00 H new ATOM 57 N GLN A 5 5.213 -3.714 7.393 1.00 0.00 N ATOM 58 CA GLN A 5 5.789 -4.503 6.261 1.00 0.00 C ATOM 59 C GLN A 5 5.967 -3.610 5.029 1.00 0.00 C ATOM 60 O GLN A 5 7.001 -3.615 4.390 1.00 0.00 O ATOM 61 CB GLN A 5 4.841 -5.654 5.916 1.00 0.00 C ATOM 62 CG GLN A 5 5.657 -6.895 5.547 1.00 0.00 C ATOM 63 CD GLN A 5 6.341 -7.446 6.799 1.00 0.00 C ATOM 64 OE1 GLN A 5 5.663 -7.539 7.911 1.00 0.00 O flip ATOM 65 NE2 GLN A 5 7.504 -7.795 6.766 1.00 0.00 N flip ATOM 0 H GLN A 5 4.352 -4.092 7.788 1.00 0.00 H new ATOM 0 HA GLN A 5 6.761 -4.895 6.559 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.192 -5.871 6.764 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.195 -5.370 5.085 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.008 -7.654 5.111 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.403 -6.642 4.793 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.034 -7.722 5.897 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.951 -8.161 7.607 1.00 0.00 H new ATOM 74 N CYS A 6 4.966 -2.849 4.694 1.00 0.00 N ATOM 75 CA CYS A 6 5.062 -1.950 3.503 1.00 0.00 C ATOM 76 C CYS A 6 5.702 -0.619 3.886 1.00 0.00 C ATOM 77 O CYS A 6 5.605 0.356 3.168 1.00 0.00 O ATOM 78 CB CYS A 6 3.663 -1.711 2.932 1.00 0.00 C ATOM 79 SG CYS A 6 3.498 -2.660 1.421 1.00 0.00 S ATOM 0 H CYS A 6 4.078 -2.808 5.194 1.00 0.00 H new ATOM 0 HA CYS A 6 5.687 -2.428 2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.903 -2.011 3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.511 -0.650 2.732 1.00 0.00 H new ATOM 84 N CYS A 7 6.367 -0.572 5.001 1.00 0.00 N ATOM 85 CA CYS A 7 7.024 0.696 5.413 1.00 0.00 C ATOM 86 C CYS A 7 8.468 0.403 5.831 1.00 0.00 C ATOM 87 O CYS A 7 9.346 1.227 5.675 1.00 0.00 O ATOM 88 CB CYS A 7 6.251 1.342 6.565 1.00 0.00 C ATOM 89 SG CYS A 7 7.064 2.896 7.024 1.00 0.00 S ATOM 0 H CYS A 7 6.485 -1.354 5.645 1.00 0.00 H new ATOM 0 HA CYS A 7 7.029 1.393 4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.220 1.531 6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.218 0.668 7.421 1.00 0.00 H new ATOM 94 N THR A 8 8.729 -0.778 6.325 1.00 0.00 N ATOM 95 CA THR A 8 10.120 -1.134 6.707 1.00 0.00 C ATOM 96 C THR A 8 10.678 -2.072 5.634 1.00 0.00 C ATOM 97 O THR A 8 11.820 -2.484 5.682 1.00 0.00 O ATOM 98 CB THR A 8 10.121 -1.840 8.066 1.00 0.00 C ATOM 99 OG1 THR A 8 9.422 -3.072 7.957 1.00 0.00 O ATOM 100 CG2 THR A 8 9.434 -0.952 9.104 1.00 0.00 C ATOM 0 H THR A 8 8.036 -1.510 6.479 1.00 0.00 H new ATOM 0 HA THR A 8 10.734 -0.237 6.783 1.00 0.00 H new ATOM 0 HB THR A 8 11.148 -2.030 8.377 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.479 -2.896 7.756 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.435 -1.455 10.071 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.970 -0.007 9.186 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.406 -0.760 8.796 1.00 0.00 H new ATOM 108 N SER A 9 9.868 -2.411 4.659 1.00 0.00 N ATOM 109 CA SER A 9 10.328 -3.318 3.573 1.00 0.00 C ATOM 110 C SER A 9 9.967 -2.699 2.211 1.00 0.00 C ATOM 111 O SER A 9 10.327 -1.575 1.926 1.00 0.00 O ATOM 112 CB SER A 9 9.650 -4.679 3.737 1.00 0.00 C ATOM 113 OG SER A 9 9.634 -5.033 5.113 1.00 0.00 O ATOM 0 H SER A 9 8.903 -2.093 4.573 1.00 0.00 H new ATOM 0 HA SER A 9 11.409 -3.451 3.625 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.633 -4.641 3.348 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.183 -5.436 3.161 1.00 0.00 H new ATOM 0 HG SER A 9 9.198 -5.904 5.222 1.00 0.00 H new ATOM 119 N ILE A 10 9.271 -3.413 1.360 1.00 0.00 N ATOM 120 CA ILE A 10 8.920 -2.840 0.028 1.00 0.00 C ATOM 121 C ILE A 10 7.521 -3.318 -0.403 1.00 0.00 C ATOM 122 O ILE A 10 6.929 -4.183 0.212 1.00 0.00 O ATOM 123 CB ILE A 10 9.986 -3.295 -0.988 1.00 0.00 C ATOM 124 CG1 ILE A 10 10.977 -2.158 -1.234 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.341 -3.707 -2.313 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.247 -2.406 -0.419 1.00 0.00 C ATOM 0 H ILE A 10 8.934 -4.361 1.530 1.00 0.00 H new ATOM 0 HA ILE A 10 8.900 -1.751 0.079 1.00 0.00 H new ATOM 0 HB ILE A 10 10.507 -4.159 -0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.219 -2.095 -2.295 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.531 -1.204 -0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.115 -4.024 -3.012 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.649 -4.531 -2.140 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.798 -2.860 -2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.955 -1.596 -0.593 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.997 -2.447 0.641 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.696 -3.352 -0.723 1.00 0.00 H new ATOM 138 N CYS A 11 6.999 -2.758 -1.472 1.00 0.00 N ATOM 139 CA CYS A 11 5.647 -3.178 -1.960 1.00 0.00 C ATOM 140 C CYS A 11 5.560 -3.049 -3.476 1.00 0.00 C ATOM 141 O CYS A 11 5.786 -1.993 -4.033 1.00 0.00 O ATOM 142 CB CYS A 11 4.577 -2.282 -1.354 1.00 0.00 C ATOM 143 SG CYS A 11 5.019 -1.906 0.344 1.00 0.00 S ATOM 0 H CYS A 11 7.451 -2.030 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 11 5.492 -4.216 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.486 -1.362 -1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.607 -2.778 -1.389 1.00 0.00 H new ATOM 148 N SER A 12 5.187 -4.101 -4.149 1.00 0.00 N ATOM 149 CA SER A 12 5.036 -4.006 -5.623 1.00 0.00 C ATOM 150 C SER A 12 3.694 -3.353 -5.916 1.00 0.00 C ATOM 151 O SER A 12 2.752 -3.466 -5.157 1.00 0.00 O ATOM 152 CB SER A 12 5.097 -5.390 -6.265 1.00 0.00 C ATOM 153 OG SER A 12 4.857 -6.386 -5.281 1.00 0.00 O ATOM 0 H SER A 12 4.982 -5.015 -3.744 1.00 0.00 H new ATOM 0 HA SER A 12 5.849 -3.412 -6.040 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.356 -5.465 -7.061 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.074 -5.546 -6.723 1.00 0.00 H new ATOM 0 HG SER A 12 4.895 -7.273 -5.697 1.00 0.00 H new ATOM 159 N LEU A 13 3.611 -2.651 -6.998 1.00 0.00 N ATOM 160 CA LEU A 13 2.342 -1.954 -7.346 1.00 0.00 C ATOM 161 C LEU A 13 1.184 -2.949 -7.432 1.00 0.00 C ATOM 162 O LEU A 13 0.029 -2.567 -7.431 1.00 0.00 O ATOM 163 CB LEU A 13 2.515 -1.261 -8.693 1.00 0.00 C ATOM 164 CG LEU A 13 2.876 -2.314 -9.734 1.00 0.00 C ATOM 165 CD1 LEU A 13 2.244 -1.948 -11.071 1.00 0.00 C ATOM 166 CD2 LEU A 13 4.396 -2.382 -9.892 1.00 0.00 C ATOM 0 H LEU A 13 4.371 -2.525 -7.667 1.00 0.00 H new ATOM 0 HA LEU A 13 2.113 -1.224 -6.570 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.596 -0.748 -8.976 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.297 -0.504 -8.632 1.00 0.00 H new ATOM 0 HG LEU A 13 2.502 -3.284 -9.408 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.503 -2.702 -11.814 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.160 -1.904 -10.961 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.616 -0.976 -11.395 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.651 -3.136 -10.637 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.772 -1.411 -10.215 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.850 -2.648 -8.937 1.00 0.00 H new ATOM 178 N TYR A 14 1.462 -4.219 -7.477 1.00 0.00 N ATOM 179 CA TYR A 14 0.348 -5.195 -7.539 1.00 0.00 C ATOM 180 C TYR A 14 0.158 -5.726 -6.143 1.00 0.00 C ATOM 181 O TYR A 14 -0.934 -6.026 -5.703 1.00 0.00 O ATOM 182 CB TYR A 14 0.701 -6.330 -8.501 1.00 0.00 C ATOM 183 CG TYR A 14 -0.410 -7.350 -8.507 1.00 0.00 C ATOM 184 CD1 TYR A 14 -0.622 -8.164 -7.387 1.00 0.00 C ATOM 185 CD2 TYR A 14 -1.230 -7.483 -9.635 1.00 0.00 C ATOM 186 CE1 TYR A 14 -1.654 -9.111 -7.394 1.00 0.00 C ATOM 187 CE2 TYR A 14 -2.262 -8.430 -9.643 1.00 0.00 C ATOM 188 CZ TYR A 14 -2.474 -9.244 -8.523 1.00 0.00 C ATOM 189 OH TYR A 14 -3.490 -10.178 -8.531 1.00 0.00 O ATOM 0 H TYR A 14 2.401 -4.618 -7.474 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.567 -4.728 -7.902 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.852 -5.935 -9.506 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.637 -6.799 -8.199 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.011 -8.061 -6.518 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.066 -6.855 -10.499 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.818 -9.738 -6.530 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.894 -8.533 -10.513 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.963 -10.139 -9.388 1.00 0.00 H new ATOM 199 N GLN A 15 1.231 -5.790 -5.434 1.00 0.00 N ATOM 200 CA GLN A 15 1.178 -6.236 -4.040 1.00 0.00 C ATOM 201 C GLN A 15 0.353 -5.214 -3.271 1.00 0.00 C ATOM 202 O GLN A 15 -0.389 -5.539 -2.364 1.00 0.00 O ATOM 203 CB GLN A 15 2.602 -6.256 -3.518 1.00 0.00 C ATOM 204 CG GLN A 15 3.104 -7.697 -3.447 1.00 0.00 C ATOM 205 CD GLN A 15 2.551 -8.369 -2.189 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.853 -7.748 -1.412 1.00 0.00 O ATOM 207 NE2 GLN A 15 2.834 -9.622 -1.953 1.00 0.00 N ATOM 0 H GLN A 15 2.162 -5.546 -5.772 1.00 0.00 H new ATOM 0 HA GLN A 15 0.733 -7.225 -3.935 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.247 -5.668 -4.171 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.644 -5.797 -2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.789 -8.247 -4.334 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.194 -7.713 -3.432 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.420 -10.144 -2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.469 -10.079 -1.117 1.00 0.00 H new ATOM 216 N LEU A 16 0.456 -3.971 -3.661 1.00 0.00 N ATOM 217 CA LEU A 16 -0.333 -2.915 -2.995 1.00 0.00 C ATOM 218 C LEU A 16 -1.724 -2.942 -3.595 1.00 0.00 C ATOM 219 O LEU A 16 -2.698 -2.558 -2.977 1.00 0.00 O ATOM 220 CB LEU A 16 0.336 -1.569 -3.251 1.00 0.00 C ATOM 221 CG LEU A 16 1.675 -1.561 -2.520 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.312 -0.181 -2.615 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.444 -1.930 -1.053 1.00 0.00 C ATOM 0 H LEU A 16 1.059 -3.648 -4.418 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.391 -3.074 -1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.484 -1.414 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.297 -0.755 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 16 2.346 -2.287 -2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.267 -0.184 -2.090 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.474 0.074 -3.662 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.651 0.557 -2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.396 -1.927 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.772 -1.203 -0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.999 -2.923 -0.993 1.00 0.00 H new ATOM 235 N GLU A 17 -1.821 -3.428 -4.798 1.00 0.00 N ATOM 236 CA GLU A 17 -3.138 -3.525 -5.452 1.00 0.00 C ATOM 237 C GLU A 17 -3.940 -4.625 -4.754 1.00 0.00 C ATOM 238 O GLU A 17 -5.153 -4.650 -4.787 1.00 0.00 O ATOM 239 CB GLU A 17 -2.930 -3.904 -6.920 1.00 0.00 C ATOM 240 CG GLU A 17 -4.279 -3.929 -7.642 1.00 0.00 C ATOM 241 CD GLU A 17 -4.050 -4.107 -9.144 1.00 0.00 C ATOM 242 OE1 GLU A 17 -3.164 -3.453 -9.668 1.00 0.00 O ATOM 243 OE2 GLU A 17 -4.764 -4.894 -9.743 1.00 0.00 O ATOM 0 H GLU A 17 -1.035 -3.763 -5.355 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.670 -2.576 -5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.263 -3.188 -7.400 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.451 -4.881 -6.989 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.894 -4.743 -7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.822 -3.003 -7.453 1.00 0.00 H new ATOM 250 N ASN A 18 -3.259 -5.544 -4.123 1.00 0.00 N ATOM 251 CA ASN A 18 -3.970 -6.661 -3.438 1.00 0.00 C ATOM 252 C ASN A 18 -4.614 -6.172 -2.141 1.00 0.00 C ATOM 253 O ASN A 18 -5.247 -6.932 -1.436 1.00 0.00 O ATOM 254 CB ASN A 18 -2.965 -7.769 -3.114 1.00 0.00 C ATOM 255 CG ASN A 18 -3.682 -9.119 -3.061 1.00 0.00 C ATOM 256 OD1 ASN A 18 -4.575 -9.379 -3.843 1.00 0.00 O ATOM 257 ND2 ASN A 18 -3.325 -9.998 -2.164 1.00 0.00 N ATOM 0 H ASN A 18 -2.242 -5.569 -4.053 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.751 -7.040 -4.097 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.180 -7.793 -3.870 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.481 -7.566 -2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.796 -10.902 -2.120 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.576 -9.781 -1.507 1.00 0.00 H new ATOM 264 N TYR A 19 -4.455 -4.924 -1.805 1.00 0.00 N ATOM 265 CA TYR A 19 -5.061 -4.432 -0.537 1.00 0.00 C ATOM 266 C TYR A 19 -6.285 -3.554 -0.812 1.00 0.00 C ATOM 267 O TYR A 19 -6.688 -2.782 0.035 1.00 0.00 O ATOM 268 CB TYR A 19 -4.025 -3.632 0.252 1.00 0.00 C ATOM 269 CG TYR A 19 -2.957 -4.571 0.755 1.00 0.00 C ATOM 270 CD1 TYR A 19 -1.979 -5.051 -0.124 1.00 0.00 C ATOM 271 CD2 TYR A 19 -2.946 -4.965 2.099 1.00 0.00 C ATOM 272 CE1 TYR A 19 -0.987 -5.925 0.340 1.00 0.00 C ATOM 273 CE2 TYR A 19 -1.955 -5.839 2.564 1.00 0.00 C ATOM 274 CZ TYR A 19 -0.975 -6.319 1.685 1.00 0.00 C ATOM 275 OH TYR A 19 0.001 -7.179 2.143 1.00 0.00 O ATOM 0 H TYR A 19 -3.938 -4.230 -2.345 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.383 -5.296 0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.582 -2.863 -0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.502 -3.121 1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.989 -4.747 -1.160 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.701 -4.595 2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.232 -6.295 -0.338 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.946 -6.143 3.600 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.135 -7.349 3.098 1.00 0.00 H new ATOM 285 N CYS A 20 -6.898 -3.653 -1.963 1.00 0.00 N ATOM 286 CA CYS A 20 -8.098 -2.793 -2.197 1.00 0.00 C ATOM 287 C CYS A 20 -9.075 -2.982 -1.033 1.00 0.00 C ATOM 288 O CYS A 20 -8.866 -3.804 -0.163 1.00 0.00 O ATOM 289 CB CYS A 20 -8.802 -3.167 -3.506 1.00 0.00 C ATOM 290 SG CYS A 20 -7.587 -3.484 -4.803 1.00 0.00 S ATOM 0 H CYS A 20 -6.632 -4.271 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.774 -1.755 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.421 -4.051 -3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.468 -2.360 -3.812 1.00 0.00 H new ATOM 349 N ASN B 3 10.164 -1.157 -6.415 1.00 0.00 N ATOM 350 CA ASN B 3 11.045 -1.599 -5.318 1.00 0.00 C ATOM 351 C ASN B 3 11.296 -0.419 -4.391 1.00 0.00 C ATOM 352 O ASN B 3 12.311 0.242 -4.472 1.00 0.00 O ATOM 353 CB ASN B 3 12.359 -2.093 -5.902 1.00 0.00 C ATOM 354 CG ASN B 3 12.127 -2.667 -7.303 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.704 -2.202 -8.266 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.300 -3.664 -7.457 1.00 0.00 N ATOM 0 HA ASN B 3 10.579 -2.409 -4.758 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.076 -1.273 -5.950 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.790 -2.856 -5.254 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.138 -4.053 -8.386 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.816 -4.054 -6.649 1.00 0.00 H new ATOM 363 N GLN B 4 10.363 -0.123 -3.529 1.00 0.00 N ATOM 364 CA GLN B 4 10.549 1.039 -2.636 1.00 0.00 C ATOM 365 C GLN B 4 9.709 0.881 -1.361 1.00 0.00 C ATOM 366 O GLN B 4 8.660 0.261 -1.363 1.00 0.00 O ATOM 367 CB GLN B 4 10.112 2.278 -3.415 1.00 0.00 C ATOM 368 CG GLN B 4 10.148 3.508 -2.513 1.00 0.00 C ATOM 369 CD GLN B 4 11.400 4.333 -2.819 1.00 0.00 C ATOM 370 OE1 GLN B 4 12.454 3.739 -3.308 1.00 0.00 O flip ATOM 371 NE2 GLN B 4 11.420 5.529 -2.609 1.00 0.00 N flip ATOM 0 H GLN B 4 9.489 -0.635 -3.410 1.00 0.00 H new ATOM 0 HA GLN B 4 11.591 1.124 -2.328 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.768 2.428 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.105 2.134 -3.806 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.255 4.113 -2.670 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.148 3.204 -1.466 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.596 5.994 -2.227 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.261 6.069 -2.815 1.00 0.00 H new ATOM 380 N HIS B 5 10.172 1.444 -0.271 1.00 0.00 N ATOM 381 CA HIS B 5 9.419 1.345 1.017 1.00 0.00 C ATOM 382 C HIS B 5 8.241 2.321 0.978 1.00 0.00 C ATOM 383 O HIS B 5 8.101 3.093 0.051 1.00 0.00 O ATOM 384 CB HIS B 5 10.335 1.699 2.200 1.00 0.00 C ATOM 385 CG HIS B 5 11.781 1.508 1.820 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.534 0.375 1.670 1.00 0.00 N flip ATOM 387 CD2 HIS B 5 12.598 2.585 1.550 1.00 0.00 C flip ATOM 388 CE1 HIS B 5 13.814 0.738 1.307 1.00 0.00 C flip ATOM 389 NE2 HIS B 5 13.805 2.086 1.247 1.00 0.00 N flip ATOM 0 H HIS B 5 11.044 1.971 -0.219 1.00 0.00 H new ATOM 0 HA HIS B 5 9.059 0.324 1.145 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.165 2.732 2.503 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.092 1.071 3.057 1.00 0.00 H new ATOM 0 HD1 HIS B 5 12.203 -0.580 1.805 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.320 3.628 1.577 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.649 0.081 1.112 1.00 0.00 H new ATOM 397 N LEU B 6 7.383 2.288 1.965 1.00 0.00 N ATOM 398 CA LEU B 6 6.206 3.210 1.954 1.00 0.00 C ATOM 399 C LEU B 6 5.889 3.695 3.372 1.00 0.00 C ATOM 400 O LEU B 6 6.509 3.294 4.332 1.00 0.00 O ATOM 401 CB LEU B 6 4.984 2.431 1.437 1.00 0.00 C ATOM 402 CG LEU B 6 4.339 3.061 0.183 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.396 3.723 -0.694 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.661 1.953 -0.625 1.00 0.00 C ATOM 0 H LEU B 6 7.445 1.668 2.773 1.00 0.00 H new ATOM 0 HA LEU B 6 6.433 4.067 1.320 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.285 1.409 1.207 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.238 2.373 2.230 1.00 0.00 H new ATOM 0 HG LEU B 6 3.618 3.815 0.498 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.919 4.160 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.901 4.506 -0.128 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.125 2.977 -1.011 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.200 2.382 -1.515 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.404 1.213 -0.922 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.895 1.474 -0.015 1.00 0.00 H new ATOM 416 N CYS B 7 4.897 4.541 3.495 1.00 0.00 N ATOM 417 CA CYS B 7 4.479 5.059 4.833 1.00 0.00 C ATOM 418 C CYS B 7 3.724 6.379 4.655 1.00 0.00 C ATOM 419 O CYS B 7 4.111 7.231 3.877 1.00 0.00 O ATOM 420 CB CYS B 7 5.695 5.292 5.738 1.00 0.00 C ATOM 421 SG CYS B 7 5.555 4.228 7.201 1.00 0.00 S ATOM 0 H CYS B 7 4.351 4.900 2.712 1.00 0.00 H new ATOM 0 HA CYS B 7 3.834 4.316 5.302 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.615 5.069 5.197 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.746 6.339 6.037 1.00 0.00 H new ATOM 426 N GLY B 8 2.649 6.555 5.374 1.00 0.00 N ATOM 427 CA GLY B 8 1.867 7.819 5.258 1.00 0.00 C ATOM 428 C GLY B 8 1.220 7.911 3.876 1.00 0.00 C ATOM 429 O GLY B 8 0.805 6.924 3.299 1.00 0.00 O ATOM 0 H GLY B 8 2.278 5.876 6.039 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.099 7.853 6.031 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.520 8.676 5.420 1.00 0.00 H new ATOM 433 N SER B 9 1.128 9.097 3.342 1.00 0.00 N ATOM 434 CA SER B 9 0.505 9.265 2.001 1.00 0.00 C ATOM 435 C SER B 9 1.190 8.341 0.998 1.00 0.00 C ATOM 436 O SER B 9 0.571 7.827 0.088 1.00 0.00 O ATOM 437 CB SER B 9 0.661 10.717 1.548 1.00 0.00 C ATOM 438 OG SER B 9 2.020 10.958 1.208 1.00 0.00 O ATOM 0 H SER B 9 1.458 9.958 3.778 1.00 0.00 H new ATOM 0 HA SER B 9 -0.554 9.012 2.058 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.019 10.913 0.690 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.347 11.394 2.343 1.00 0.00 H new ATOM 0 HG SER B 9 2.124 11.887 0.915 1.00 0.00 H new ATOM 444 N ASP B 10 2.463 8.124 1.158 1.00 0.00 N ATOM 445 CA ASP B 10 3.191 7.232 0.212 1.00 0.00 C ATOM 446 C ASP B 10 2.447 5.902 0.094 1.00 0.00 C ATOM 447 O ASP B 10 2.381 5.303 -0.962 1.00 0.00 O ATOM 448 CB ASP B 10 4.607 6.979 0.735 1.00 0.00 C ATOM 449 CG ASP B 10 5.271 8.315 1.074 1.00 0.00 C ATOM 450 OD1 ASP B 10 4.777 9.331 0.617 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.262 8.298 1.786 1.00 0.00 O ATOM 0 H ASP B 10 3.033 8.525 1.903 1.00 0.00 H new ATOM 0 HA ASP B 10 3.246 7.708 -0.767 1.00 0.00 H new ATOM 0 HB2 ASP B 10 4.571 6.343 1.620 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.194 6.449 -0.015 1.00 0.00 H new ATOM 456 N LEU B 11 1.888 5.434 1.173 1.00 0.00 N ATOM 457 CA LEU B 11 1.154 4.143 1.129 1.00 0.00 C ATOM 458 C LEU B 11 -0.221 4.352 0.495 1.00 0.00 C ATOM 459 O LEU B 11 -0.636 3.595 -0.357 1.00 0.00 O ATOM 460 CB LEU B 11 1.001 3.606 2.555 1.00 0.00 C ATOM 461 CG LEU B 11 0.599 2.124 2.545 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.302 1.374 1.406 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.004 1.502 3.879 1.00 0.00 C ATOM 0 H LEU B 11 1.908 5.891 2.085 1.00 0.00 H new ATOM 0 HA LEU B 11 1.710 3.423 0.529 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.939 3.728 3.096 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.248 4.187 3.087 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.478 2.049 2.394 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.001 0.326 1.420 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.023 1.819 0.451 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.382 1.443 1.537 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.725 0.448 3.889 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.082 1.593 4.011 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.494 2.020 4.692 1.00 0.00 H new ATOM 475 N VAL B 12 -0.931 5.375 0.885 1.00 0.00 N ATOM 476 CA VAL B 12 -2.270 5.601 0.269 1.00 0.00 C ATOM 477 C VAL B 12 -2.070 6.058 -1.177 1.00 0.00 C ATOM 478 O VAL B 12 -2.754 5.617 -2.078 1.00 0.00 O ATOM 479 CB VAL B 12 -3.065 6.649 1.071 1.00 0.00 C ATOM 480 CG1 VAL B 12 -2.603 6.628 2.523 1.00 0.00 C ATOM 481 CG2 VAL B 12 -2.853 8.055 0.499 1.00 0.00 C ATOM 0 H VAL B 12 -0.649 6.054 1.592 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.844 4.675 0.282 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.125 6.402 1.006 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.163 7.368 3.094 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.775 5.638 2.945 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.540 6.863 2.570 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.425 8.776 1.083 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.794 8.310 0.544 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.189 8.080 -0.538 1.00 0.00 H new ATOM 491 N GLU B 13 -1.123 6.927 -1.406 1.00 0.00 N ATOM 492 CA GLU B 13 -0.872 7.391 -2.795 1.00 0.00 C ATOM 493 C GLU B 13 -0.693 6.159 -3.685 1.00 0.00 C ATOM 494 O GLU B 13 -1.056 6.156 -4.845 1.00 0.00 O ATOM 495 CB GLU B 13 0.387 8.271 -2.824 1.00 0.00 C ATOM 496 CG GLU B 13 1.645 7.402 -2.921 1.00 0.00 C ATOM 497 CD GLU B 13 1.991 7.166 -4.392 1.00 0.00 C ATOM 498 OE1 GLU B 13 2.124 8.142 -5.112 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.116 6.014 -4.774 1.00 0.00 O ATOM 0 H GLU B 13 -0.516 7.333 -0.693 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.710 7.985 -3.160 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.342 8.953 -3.673 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.430 8.885 -1.924 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.477 7.891 -2.415 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.481 6.449 -2.418 1.00 0.00 H new ATOM 506 N ALA B 14 -0.159 5.102 -3.132 1.00 0.00 N ATOM 507 CA ALA B 14 0.020 3.856 -3.920 1.00 0.00 C ATOM 508 C ALA B 14 -1.272 3.051 -3.826 1.00 0.00 C ATOM 509 O ALA B 14 -1.827 2.624 -4.819 1.00 0.00 O ATOM 510 CB ALA B 14 1.177 3.043 -3.337 1.00 0.00 C ATOM 0 H ALA B 14 0.161 5.052 -2.165 1.00 0.00 H new ATOM 0 HA ALA B 14 0.246 4.091 -4.960 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.307 2.129 -3.916 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.093 3.632 -3.378 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.956 2.788 -2.301 1.00 0.00 H new ATOM 516 N LEU B 15 -1.765 2.855 -2.632 1.00 0.00 N ATOM 517 CA LEU B 15 -3.027 2.098 -2.466 1.00 0.00 C ATOM 518 C LEU B 15 -4.122 2.765 -3.305 1.00 0.00 C ATOM 519 O LEU B 15 -4.910 2.108 -3.952 1.00 0.00 O ATOM 520 CB LEU B 15 -3.425 2.120 -0.992 1.00 0.00 C ATOM 521 CG LEU B 15 -2.469 1.232 -0.176 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.117 0.901 1.162 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.142 -0.076 -0.926 1.00 0.00 C ATOM 0 H LEU B 15 -1.343 3.190 -1.766 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.895 1.067 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.397 3.142 -0.614 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.450 1.766 -0.878 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.537 1.777 -0.022 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.445 0.272 1.746 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.316 1.823 1.708 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.054 0.371 0.991 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.465 -0.681 -0.324 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.062 -0.632 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.668 0.160 -1.879 1.00 0.00 H new ATOM 535 N TYR B 16 -4.177 4.071 -3.300 1.00 0.00 N ATOM 536 CA TYR B 16 -5.219 4.771 -4.106 1.00 0.00 C ATOM 537 C TYR B 16 -4.957 4.527 -5.595 1.00 0.00 C ATOM 538 O TYR B 16 -5.859 4.240 -6.357 1.00 0.00 O ATOM 539 CB TYR B 16 -5.166 6.276 -3.826 1.00 0.00 C ATOM 540 CG TYR B 16 -6.435 6.702 -3.126 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.667 6.595 -3.786 1.00 0.00 C ATOM 542 CD2 TYR B 16 -6.382 7.204 -1.819 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.846 6.989 -3.138 1.00 0.00 C ATOM 544 CE2 TYR B 16 -7.562 7.599 -1.171 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.793 7.491 -1.831 1.00 0.00 C ATOM 546 OH TYR B 16 -9.954 7.879 -1.193 1.00 0.00 O ATOM 0 H TYR B 16 -3.549 4.680 -2.776 1.00 0.00 H new ATOM 0 HA TYR B 16 -6.202 4.386 -3.835 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.300 6.512 -3.207 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -5.050 6.827 -4.759 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.708 6.209 -4.794 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -5.433 7.287 -1.310 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.795 6.906 -3.646 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -7.521 7.986 -0.164 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.740 8.202 -0.293 1.00 0.00 H new ATOM 556 N LEU B 17 -3.727 4.646 -6.014 1.00 0.00 N ATOM 557 CA LEU B 17 -3.397 4.431 -7.453 1.00 0.00 C ATOM 558 C LEU B 17 -3.632 2.964 -7.824 1.00 0.00 C ATOM 559 O LEU B 17 -3.836 2.630 -8.974 1.00 0.00 O ATOM 560 CB LEU B 17 -1.926 4.799 -7.691 1.00 0.00 C ATOM 561 CG LEU B 17 -1.434 4.186 -9.006 1.00 0.00 C ATOM 562 CD1 LEU B 17 -2.244 4.754 -10.172 1.00 0.00 C ATOM 563 CD2 LEU B 17 0.046 4.526 -9.201 1.00 0.00 C ATOM 0 H LEU B 17 -2.933 4.884 -5.420 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.036 5.059 -8.074 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.815 5.883 -7.723 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.315 4.440 -6.863 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.560 3.104 -8.972 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.892 4.317 -11.106 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.298 4.515 -10.033 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -2.119 5.836 -10.208 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.399 4.091 -10.136 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.169 5.608 -9.235 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.625 4.121 -8.371 1.00 0.00 H new ATOM 575 N VAL B 18 -3.600 2.088 -6.861 1.00 0.00 N ATOM 576 CA VAL B 18 -3.818 0.645 -7.160 1.00 0.00 C ATOM 577 C VAL B 18 -5.261 0.269 -6.838 1.00 0.00 C ATOM 578 O VAL B 18 -5.930 -0.387 -7.611 1.00 0.00 O ATOM 579 CB VAL B 18 -2.870 -0.198 -6.310 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.448 0.314 -6.489 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.259 -0.078 -4.841 1.00 0.00 C ATOM 0 H VAL B 18 -3.432 2.308 -5.879 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.623 0.459 -8.216 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.933 -1.241 -6.622 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.767 -0.285 -5.884 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.163 0.238 -7.538 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.394 1.356 -6.173 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.582 -0.680 -4.235 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.193 0.965 -4.531 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.281 -0.433 -4.705 1.00 0.00 H new ATOM 591 N CYS B 19 -5.747 0.678 -5.702 1.00 0.00 N ATOM 592 CA CYS B 19 -7.139 0.343 -5.332 1.00 0.00 C ATOM 593 C CYS B 19 -7.897 1.629 -4.989 1.00 0.00 C ATOM 594 O CYS B 19 -8.668 1.677 -4.050 1.00 0.00 O ATOM 595 CB CYS B 19 -7.123 -0.579 -4.118 1.00 0.00 C ATOM 596 SG CYS B 19 -6.177 -2.072 -4.507 1.00 0.00 S ATOM 0 H CYS B 19 -5.235 1.231 -5.015 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.633 -0.156 -6.165 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.679 -0.066 -3.265 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.142 -0.844 -3.836 1.00 0.00 H new ATOM 601 N GLY B 20 -7.673 2.673 -5.738 1.00 0.00 N ATOM 602 CA GLY B 20 -8.366 3.963 -5.456 1.00 0.00 C ATOM 603 C GLY B 20 -9.877 3.741 -5.343 1.00 0.00 C ATOM 604 O GLY B 20 -10.428 3.697 -4.261 1.00 0.00 O ATOM 0 H GLY B 20 -7.038 2.689 -6.536 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.985 4.394 -4.530 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.155 4.678 -6.251 1.00 0.00 H new ATOM 608 N GLU B 21 -10.554 3.620 -6.452 1.00 0.00 N ATOM 609 CA GLU B 21 -12.032 3.424 -6.409 1.00 0.00 C ATOM 610 C GLU B 21 -12.387 2.207 -5.553 1.00 0.00 C ATOM 611 O GLU B 21 -13.409 2.184 -4.898 1.00 0.00 O ATOM 612 CB GLU B 21 -12.564 3.223 -7.830 1.00 0.00 C ATOM 613 CG GLU B 21 -13.845 4.038 -8.015 1.00 0.00 C ATOM 614 CD GLU B 21 -13.671 5.003 -9.188 1.00 0.00 C ATOM 615 OE1 GLU B 21 -12.536 5.280 -9.538 1.00 0.00 O ATOM 616 OE2 GLU B 21 -14.676 5.450 -9.717 1.00 0.00 O ATOM 0 H GLU B 21 -10.148 3.648 -7.387 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.489 4.309 -5.967 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.814 3.534 -8.558 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.763 2.166 -8.009 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.688 3.373 -8.200 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -14.070 4.593 -7.104 1.00 0.00 H new ATOM 623 N ARG B 22 -11.564 1.195 -5.543 1.00 0.00 N ATOM 624 CA ARG B 22 -11.882 0.003 -4.725 1.00 0.00 C ATOM 625 C ARG B 22 -11.390 0.223 -3.292 1.00 0.00 C ATOM 626 O ARG B 22 -11.264 -0.706 -2.521 1.00 0.00 O ATOM 627 CB ARG B 22 -11.190 -1.215 -5.333 1.00 0.00 C ATOM 628 CG ARG B 22 -12.068 -1.805 -6.438 1.00 0.00 C ATOM 629 CD ARG B 22 -13.047 -2.811 -5.829 1.00 0.00 C ATOM 630 NE ARG B 22 -14.219 -2.084 -5.264 1.00 0.00 N ATOM 631 CZ ARG B 22 -14.811 -2.534 -4.191 1.00 0.00 C ATOM 632 NH1 ARG B 22 -14.783 -3.809 -3.915 1.00 0.00 N ATOM 633 NH2 ARG B 22 -15.431 -1.708 -3.394 1.00 0.00 N ATOM 0 H ARG B 22 -10.689 1.146 -6.066 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.959 -0.162 -4.709 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.220 -0.930 -5.739 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.006 -1.964 -4.562 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.615 -1.011 -6.946 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.447 -2.294 -7.188 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.377 -3.519 -6.589 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.553 -3.389 -5.048 1.00 0.00 H new ATOM 0 HE ARG B 22 -14.559 -1.235 -5.716 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.298 -4.455 -4.538 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.246 -4.160 -3.076 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.453 -0.711 -3.609 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -15.894 -2.059 -2.555 1.00 0.00 H new ATOM 647 N GLY B 23 -11.115 1.448 -2.926 1.00 0.00 N ATOM 648 CA GLY B 23 -10.636 1.722 -1.542 1.00 0.00 C ATOM 649 C GLY B 23 -9.420 0.846 -1.239 1.00 0.00 C ATOM 650 O GLY B 23 -8.984 0.068 -2.064 1.00 0.00 O ATOM 0 H GLY B 23 -11.202 2.268 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.374 2.775 -1.439 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.431 1.520 -0.824 1.00 0.00 H new ATOM 654 N PHE B 24 -8.869 0.963 -0.062 1.00 0.00 N ATOM 655 CA PHE B 24 -7.682 0.133 0.287 1.00 0.00 C ATOM 656 C PHE B 24 -7.775 -0.312 1.747 1.00 0.00 C ATOM 657 O PHE B 24 -8.711 0.015 2.449 1.00 0.00 O ATOM 658 CB PHE B 24 -6.400 0.945 0.080 1.00 0.00 C ATOM 659 CG PHE B 24 -6.680 2.420 0.259 1.00 0.00 C ATOM 660 CD1 PHE B 24 -7.216 3.166 -0.800 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.393 3.046 1.480 1.00 0.00 C ATOM 662 CE1 PHE B 24 -7.467 4.536 -0.637 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.641 4.416 1.642 1.00 0.00 C ATOM 664 CZ PHE B 24 -7.177 5.161 0.584 1.00 0.00 C ATOM 0 H PHE B 24 -9.189 1.596 0.671 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.659 -0.745 -0.358 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.639 0.623 0.791 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.002 0.762 -0.918 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.436 2.685 -1.742 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.980 2.472 2.297 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.884 5.110 -1.452 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.419 4.897 2.583 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.367 6.217 0.709 1.00 0.00 H new ATOM 674 N PHE B 25 -6.811 -1.063 2.209 1.00 0.00 N ATOM 675 CA PHE B 25 -6.846 -1.535 3.622 1.00 0.00 C ATOM 676 C PHE B 25 -5.673 -0.931 4.397 1.00 0.00 C ATOM 677 O PHE B 25 -4.746 -1.620 4.776 1.00 0.00 O ATOM 678 CB PHE B 25 -6.744 -3.061 3.652 1.00 0.00 C ATOM 679 CG PHE B 25 -7.034 -3.561 5.047 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.264 -3.274 5.654 1.00 0.00 C ATOM 681 CD2 PHE B 25 -6.072 -4.313 5.734 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.531 -3.740 6.949 1.00 0.00 C ATOM 683 CE2 PHE B 25 -6.339 -4.779 7.028 1.00 0.00 C ATOM 684 CZ PHE B 25 -7.568 -4.493 7.635 1.00 0.00 C ATOM 0 H PHE B 25 -6.002 -1.369 1.669 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.783 -1.222 4.083 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.450 -3.497 2.945 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.747 -3.375 3.342 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.006 -2.694 5.125 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.124 -4.534 5.266 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.478 -3.519 7.418 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.597 -5.359 7.557 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.774 -4.853 8.632 1.00 0.00 H new ATOM 694 N TYR B 26 -5.708 0.350 4.642 1.00 0.00 N ATOM 695 CA TYR B 26 -4.600 0.995 5.400 1.00 0.00 C ATOM 696 C TYR B 26 -4.726 0.621 6.877 1.00 0.00 C ATOM 697 O TYR B 26 -5.742 0.115 7.311 1.00 0.00 O ATOM 698 CB TYR B 26 -4.696 2.515 5.237 1.00 0.00 C ATOM 699 CG TYR B 26 -3.592 3.196 6.010 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.256 3.026 5.624 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.906 4.011 7.107 1.00 0.00 C ATOM 702 CE1 TYR B 26 -1.234 3.672 6.333 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.884 4.654 7.817 1.00 0.00 C ATOM 704 CZ TYR B 26 -1.548 4.485 7.430 1.00 0.00 C ATOM 705 OH TYR B 26 -0.541 5.121 8.126 1.00 0.00 O ATOM 0 H TYR B 26 -6.457 0.978 4.350 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.637 0.654 5.020 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.627 2.779 4.182 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.666 2.865 5.590 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.014 2.397 4.780 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.936 4.143 7.404 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.204 3.543 6.034 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.126 5.280 8.663 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.929 5.646 8.857 1.00 0.00 H new ATOM 715 N THR B 27 -3.705 0.855 7.651 1.00 0.00 N ATOM 716 CA THR B 27 -3.775 0.502 9.096 1.00 0.00 C ATOM 717 C THR B 27 -3.522 1.750 9.943 1.00 0.00 C ATOM 718 O THR B 27 -2.695 2.578 9.616 1.00 0.00 O ATOM 719 CB THR B 27 -2.715 -0.558 9.409 1.00 0.00 C ATOM 720 OG1 THR B 27 -1.422 0.019 9.291 1.00 0.00 O ATOM 721 CG2 THR B 27 -2.847 -1.717 8.421 1.00 0.00 C ATOM 0 H THR B 27 -2.826 1.275 7.347 1.00 0.00 H new ATOM 0 HA THR B 27 -4.764 0.107 9.328 1.00 0.00 H new ATOM 0 HB THR B 27 -2.858 -0.928 10.424 1.00 0.00 H new ATOM 0 HG1 THR B 27 -0.742 -0.658 9.493 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.093 -2.472 8.643 1.00 0.00 H new ATOM 0 HG22 THR B 27 -3.840 -2.159 8.509 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.703 -1.348 7.406 1.00 0.00 H new