USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 12 SER OG : rot 180:sc= -0.178 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.659 K(o=-0.84,f=-1.3!) USER MOD Single : A 5 GLN : amide:sc= 0.287 K(o=0.29,f=-0.35) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0102 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.223 X(o=-0.22,f=0) USER MOD Single : A 19 TYR OH : rot 80:sc= -4.89! USER MOD Single : A 21 ASN : amide:sc= -0.651 K(o=-0.65,f=0.48) USER MOD Single : B 1 PHE N :NH3+ 154:sc= 1.28 (180deg=0.569) USER MOD Single : B 3 ASN : amide:sc= -0.515 X(o=-0.51,f=-0.99) USER MOD Single : B 4 GLN : amide:sc= -2.33 K(o=-2.3,f=-0.85) USER MOD Single : B 5 HIS : no HD1:sc= -5.26! C(o=-5.3!,f=-6.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -8.27! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0143) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.624 3.113 1.232 1.00 0.00 N ATOM 30 CA VAL A 3 -3.932 3.882 0.200 1.00 0.00 C ATOM 31 C VAL A 3 -4.393 5.334 0.207 1.00 0.00 C ATOM 32 O VAL A 3 -4.957 5.828 -0.770 1.00 0.00 O ATOM 33 CB VAL A 3 -4.154 3.284 -1.203 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.624 3.331 -1.587 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.303 4.015 -2.231 1.00 0.00 C ATOM 0 HA VAL A 3 -2.868 3.837 0.431 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.847 2.238 -1.182 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.754 2.903 -2.581 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.207 2.758 -0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.966 4.366 -1.590 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.471 3.581 -3.217 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.578 5.070 -2.247 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.250 3.918 -1.967 1.00 0.00 H new ATOM 45 N GLU A 4 -4.145 6.017 1.315 1.00 0.00 N ATOM 46 CA GLU A 4 -4.531 7.414 1.442 1.00 0.00 C ATOM 47 C GLU A 4 -3.403 8.317 0.965 1.00 0.00 C ATOM 48 O GLU A 4 -3.492 8.922 -0.101 1.00 0.00 O ATOM 49 CB GLU A 4 -4.910 7.761 2.891 1.00 0.00 C ATOM 50 CG GLU A 4 -4.334 6.820 3.940 1.00 0.00 C ATOM 51 CD GLU A 4 -4.451 7.374 5.346 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.496 7.981 5.660 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.497 7.201 6.134 1.00 0.00 O ATOM 0 H GLU A 4 -3.680 5.628 2.136 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.409 7.577 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.574 8.775 3.108 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.996 7.760 2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.851 5.862 3.887 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.285 6.629 3.715 1.00 0.00 H new ATOM 60 N GLN A 5 -2.340 8.395 1.761 1.00 0.00 N ATOM 61 CA GLN A 5 -1.184 9.221 1.432 1.00 0.00 C ATOM 62 C GLN A 5 -0.724 9.007 -0.010 1.00 0.00 C ATOM 63 O GLN A 5 -0.337 9.954 -0.684 1.00 0.00 O ATOM 64 CB GLN A 5 -0.033 8.928 2.397 1.00 0.00 C ATOM 65 CG GLN A 5 -0.090 9.745 3.677 1.00 0.00 C ATOM 66 CD GLN A 5 -1.184 9.282 4.618 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.309 9.779 4.572 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.860 8.323 5.477 1.00 0.00 N ATOM 0 H GLN A 5 -2.256 7.892 2.644 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.486 10.263 1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.044 7.868 2.651 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.913 9.125 1.892 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.872 9.683 4.186 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.251 10.794 3.427 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.085 7.939 5.480 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.556 7.970 6.133 1.00 0.00 H new ATOM 77 N CYS A 6 -0.767 7.766 -0.483 1.00 0.00 N ATOM 78 CA CYS A 6 -0.348 7.461 -1.852 1.00 0.00 C ATOM 79 C CYS A 6 -1.284 8.102 -2.861 1.00 0.00 C ATOM 80 O CYS A 6 -0.903 9.020 -3.587 1.00 0.00 O ATOM 81 CB CYS A 6 -0.293 5.943 -2.084 1.00 0.00 C ATOM 82 SG CYS A 6 0.362 4.987 -0.681 1.00 0.00 S ATOM 0 H CYS A 6 -1.085 6.959 0.054 1.00 0.00 H new ATOM 0 HA CYS A 6 0.652 7.873 -1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.297 5.587 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.323 5.745 -2.961 1.00 0.00 H new ATOM 87 N CYS A 7 -2.500 7.594 -2.917 1.00 0.00 N ATOM 88 CA CYS A 7 -3.495 8.086 -3.850 1.00 0.00 C ATOM 89 C CYS A 7 -3.767 9.588 -3.696 1.00 0.00 C ATOM 90 O CYS A 7 -4.347 10.204 -4.591 1.00 0.00 O ATOM 91 CB CYS A 7 -4.781 7.292 -3.668 1.00 0.00 C ATOM 92 SG CYS A 7 -5.434 6.505 -5.178 1.00 0.00 S ATOM 0 H CYS A 7 -2.825 6.833 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.103 7.948 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.607 6.518 -2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.545 7.957 -3.266 1.00 0.00 H new ATOM 97 N THR A 8 -3.371 10.181 -2.567 1.00 0.00 N ATOM 98 CA THR A 8 -3.612 11.607 -2.345 1.00 0.00 C ATOM 99 C THR A 8 -2.327 12.434 -2.453 1.00 0.00 C ATOM 100 O THR A 8 -2.297 13.460 -3.131 1.00 0.00 O ATOM 101 CB THR A 8 -4.264 11.827 -0.979 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.758 13.149 -0.865 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.327 11.588 0.185 1.00 0.00 C ATOM 0 H THR A 8 -2.890 9.704 -1.804 1.00 0.00 H new ATOM 0 HA THR A 8 -4.287 11.947 -3.130 1.00 0.00 H new ATOM 0 HB THR A 8 -5.070 11.095 -0.929 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.172 13.269 0.015 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.858 11.763 1.121 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.968 10.559 0.158 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.479 12.270 0.116 1.00 0.00 H new ATOM 111 N SER A 9 -1.274 11.990 -1.774 1.00 0.00 N ATOM 112 CA SER A 9 0.003 12.698 -1.787 1.00 0.00 C ATOM 113 C SER A 9 1.171 11.703 -1.778 1.00 0.00 C ATOM 114 O SER A 9 1.187 10.762 -2.568 1.00 0.00 O ATOM 115 CB SER A 9 0.081 13.651 -0.590 1.00 0.00 C ATOM 116 OG SER A 9 -1.092 14.439 -0.488 1.00 0.00 O ATOM 0 H SER A 9 -1.279 11.142 -1.207 1.00 0.00 H new ATOM 0 HA SER A 9 0.075 13.286 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.219 13.078 0.327 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.951 14.300 -0.694 1.00 0.00 H new ATOM 0 HG SER A 9 -1.018 15.038 0.284 1.00 0.00 H new ATOM 122 N ILE A 10 2.142 11.902 -0.885 1.00 0.00 N ATOM 123 CA ILE A 10 3.291 11.008 -0.794 1.00 0.00 C ATOM 124 C ILE A 10 3.170 10.080 0.417 1.00 0.00 C ATOM 125 O ILE A 10 2.916 10.533 1.535 1.00 0.00 O ATOM 126 CB ILE A 10 4.606 11.811 -0.715 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.737 12.719 -1.940 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.809 10.885 -0.618 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.856 11.955 -3.242 1.00 0.00 C ATOM 0 H ILE A 10 2.153 12.673 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 10 3.308 10.398 -1.697 1.00 0.00 H new ATOM 0 HB ILE A 10 4.578 12.424 0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.869 13.377 -1.991 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.613 13.356 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.722 11.479 -0.564 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.723 10.269 0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.846 10.243 -1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.946 12.658 -4.070 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.740 11.318 -3.210 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.969 11.338 -3.384 1.00 0.00 H new ATOM 141 N CYS A 11 3.340 8.778 0.185 1.00 0.00 N ATOM 142 CA CYS A 11 3.236 7.782 1.250 1.00 0.00 C ATOM 143 C CYS A 11 4.520 6.945 1.358 1.00 0.00 C ATOM 144 O CYS A 11 5.618 7.472 1.191 1.00 0.00 O ATOM 145 CB CYS A 11 2.022 6.884 0.993 1.00 0.00 C ATOM 146 SG CYS A 11 2.219 5.753 -0.424 1.00 0.00 S ATOM 0 H CYS A 11 3.551 8.388 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 11 3.105 8.299 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.823 6.296 1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.148 7.513 0.824 1.00 0.00 H new ATOM 151 N SER A 12 4.380 5.644 1.645 1.00 0.00 N ATOM 152 CA SER A 12 5.534 4.758 1.771 1.00 0.00 C ATOM 153 C SER A 12 5.294 3.427 1.053 1.00 0.00 C ATOM 154 O SER A 12 4.270 2.764 1.255 1.00 0.00 O ATOM 155 CB SER A 12 5.846 4.503 3.247 1.00 0.00 C ATOM 156 OG SER A 12 5.427 5.591 4.052 1.00 0.00 O ATOM 0 H SER A 12 3.480 5.187 1.793 1.00 0.00 H new ATOM 0 HA SER A 12 6.386 5.250 1.302 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.348 3.591 3.575 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.917 4.344 3.373 1.00 0.00 H new ATOM 0 HG SER A 12 5.636 5.403 4.991 1.00 0.00 H new ATOM 162 N LEU A 13 6.252 3.033 0.216 1.00 0.00 N ATOM 163 CA LEU A 13 6.151 1.782 -0.525 1.00 0.00 C ATOM 164 C LEU A 13 5.963 0.606 0.425 1.00 0.00 C ATOM 165 O LEU A 13 5.282 -0.366 0.099 1.00 0.00 O ATOM 166 CB LEU A 13 7.398 1.563 -1.380 1.00 0.00 C ATOM 167 CG LEU A 13 7.346 2.177 -2.782 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.500 1.319 -3.708 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.804 3.599 -2.726 1.00 0.00 C ATOM 0 H LEU A 13 7.105 3.563 0.036 1.00 0.00 H new ATOM 0 HA LEU A 13 5.281 1.847 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.258 1.976 -0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.568 0.491 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 13 8.361 2.214 -3.178 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.474 1.770 -4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.932 0.321 -3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.486 1.250 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.775 4.017 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.797 3.588 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.451 4.211 -2.097 1.00 0.00 H new ATOM 181 N TYR A 14 6.561 0.707 1.609 1.00 0.00 N ATOM 182 CA TYR A 14 6.448 -0.345 2.610 1.00 0.00 C ATOM 183 C TYR A 14 4.980 -0.636 2.892 1.00 0.00 C ATOM 184 O TYR A 14 4.600 -1.770 3.180 1.00 0.00 O ATOM 185 CB TYR A 14 7.157 0.067 3.901 1.00 0.00 C ATOM 186 CG TYR A 14 7.655 -1.102 4.722 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.769 -1.908 5.425 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.010 -1.398 4.793 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.219 -2.977 6.178 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.469 -2.465 5.544 1.00 0.00 C ATOM 191 CZ TYR A 14 8.570 -3.251 6.234 1.00 0.00 C ATOM 192 OH TYR A 14 9.023 -4.313 6.982 1.00 0.00 O ATOM 0 H TYR A 14 7.127 1.505 1.897 1.00 0.00 H new ATOM 0 HA TYR A 14 6.924 -1.247 2.225 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.001 0.710 3.652 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.472 0.660 4.508 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.711 -1.696 5.383 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.717 -0.785 4.253 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.517 -3.594 6.719 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.526 -2.682 5.590 1.00 0.00 H new ATOM 0 HH TYR A 14 9.999 -4.368 6.914 1.00 0.00 H new ATOM 202 N GLN A 15 4.161 0.404 2.790 1.00 0.00 N ATOM 203 CA GLN A 15 2.732 0.278 3.018 1.00 0.00 C ATOM 204 C GLN A 15 2.099 -0.620 1.963 1.00 0.00 C ATOM 205 O GLN A 15 1.240 -1.444 2.273 1.00 0.00 O ATOM 206 CB GLN A 15 2.070 1.655 2.998 1.00 0.00 C ATOM 207 CG GLN A 15 2.607 2.604 4.057 1.00 0.00 C ATOM 208 CD GLN A 15 2.154 4.035 3.842 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.294 4.306 3.004 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.733 4.959 4.599 1.00 0.00 N ATOM 0 H GLN A 15 4.467 1.347 2.550 1.00 0.00 H new ATOM 0 HA GLN A 15 2.579 -0.174 3.998 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.213 2.103 2.015 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.996 1.535 3.141 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.280 2.267 5.041 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.696 2.567 4.054 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.441 4.689 5.281 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.469 5.939 4.498 1.00 0.00 H new ATOM 219 N LEU A 16 2.532 -0.458 0.712 1.00 0.00 N ATOM 220 CA LEU A 16 2.001 -1.266 -0.393 1.00 0.00 C ATOM 221 C LEU A 16 2.067 -2.754 -0.068 1.00 0.00 C ATOM 222 O LEU A 16 1.116 -3.494 -0.316 1.00 0.00 O ATOM 223 CB LEU A 16 2.759 -0.972 -1.693 1.00 0.00 C ATOM 224 CG LEU A 16 2.384 0.337 -2.398 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.959 0.294 -2.911 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.552 1.520 -1.470 1.00 0.00 C ATOM 0 H LEU A 16 3.243 0.219 0.437 1.00 0.00 H new ATOM 0 HA LEU A 16 0.955 -0.994 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.826 -0.952 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.591 -1.797 -2.385 1.00 0.00 H new ATOM 0 HG LEU A 16 3.059 0.453 -3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.722 1.236 -3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.853 -0.526 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.276 0.141 -2.075 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.279 2.436 -1.995 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.907 1.395 -0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.591 1.583 -1.145 1.00 0.00 H new ATOM 238 N GLU A 17 3.186 -3.187 0.495 1.00 0.00 N ATOM 239 CA GLU A 17 3.354 -4.588 0.860 1.00 0.00 C ATOM 240 C GLU A 17 2.346 -4.985 1.938 1.00 0.00 C ATOM 241 O GLU A 17 1.984 -6.152 2.063 1.00 0.00 O ATOM 242 CB GLU A 17 4.777 -4.839 1.364 1.00 0.00 C ATOM 243 CG GLU A 17 5.853 -4.531 0.337 1.00 0.00 C ATOM 244 CD GLU A 17 7.228 -4.386 0.960 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.740 -5.384 1.510 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.795 -3.275 0.894 1.00 0.00 O ATOM 0 H GLU A 17 3.987 -2.593 0.708 1.00 0.00 H new ATOM 0 HA GLU A 17 3.179 -5.196 -0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.951 -4.231 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.866 -5.882 1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.878 -5.326 -0.408 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.597 -3.611 -0.188 1.00 0.00 H new ATOM 253 N ASN A 18 1.899 -4.001 2.717 1.00 0.00 N ATOM 254 CA ASN A 18 0.938 -4.248 3.788 1.00 0.00 C ATOM 255 C ASN A 18 -0.432 -4.626 3.230 1.00 0.00 C ATOM 256 O ASN A 18 -1.179 -5.377 3.855 1.00 0.00 O ATOM 257 CB ASN A 18 0.810 -3.012 4.681 1.00 0.00 C ATOM 258 CG ASN A 18 0.036 -3.295 5.953 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.919 -2.592 6.282 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.445 -4.330 6.677 1.00 0.00 N ATOM 0 H ASN A 18 2.187 -3.027 2.626 1.00 0.00 H new ATOM 0 HA ASN A 18 1.308 -5.085 4.380 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.805 -2.648 4.938 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.313 -2.216 4.126 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.038 -4.569 7.543 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.242 -4.886 6.367 1.00 0.00 H new ATOM 267 N TYR A 19 -0.750 -4.107 2.049 1.00 0.00 N ATOM 268 CA TYR A 19 -2.029 -4.400 1.406 1.00 0.00 C ATOM 269 C TYR A 19 -2.182 -5.896 1.200 1.00 0.00 C ATOM 270 O TYR A 19 -3.247 -6.463 1.447 1.00 0.00 O ATOM 271 CB TYR A 19 -2.129 -3.703 0.050 1.00 0.00 C ATOM 272 CG TYR A 19 -2.148 -2.196 0.120 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.031 -1.494 0.539 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.278 -1.477 -0.242 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.032 -0.118 0.597 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.290 -0.097 -0.187 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.163 0.577 0.234 1.00 0.00 C ATOM 278 OH TYR A 19 -2.165 1.948 0.287 1.00 0.00 O ATOM 0 H TYR A 19 -0.143 -3.483 1.518 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.822 -4.032 2.058 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.286 -4.015 -0.567 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.035 -4.042 -0.452 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.142 -2.036 0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.161 -2.004 -0.572 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.150 0.412 0.925 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.176 0.451 -0.472 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.716 2.307 -0.507 1.00 0.00 H new ATOM 288 N CYS A 20 -1.099 -6.517 0.732 1.00 0.00 N ATOM 289 CA CYS A 20 -1.064 -7.964 0.462 1.00 0.00 C ATOM 290 C CYS A 20 -2.154 -8.725 1.216 1.00 0.00 C ATOM 291 O CYS A 20 -2.184 -8.732 2.447 1.00 0.00 O ATOM 292 CB CYS A 20 0.307 -8.536 0.832 1.00 0.00 C ATOM 293 SG CYS A 20 1.372 -8.908 -0.599 1.00 0.00 S ATOM 0 H CYS A 20 -0.222 -6.038 0.528 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.248 -8.093 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.822 -7.826 1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.163 -9.448 1.411 1.00 0.00 H new ATOM 298 N ASN A 21 -3.047 -9.367 0.463 1.00 0.00 N ATOM 299 CA ASN A 21 -4.142 -10.136 1.050 1.00 0.00 C ATOM 300 C ASN A 21 -5.158 -10.532 -0.018 1.00 0.00 C ATOM 301 O ASN A 21 -5.124 -10.022 -1.138 1.00 0.00 O ATOM 302 CB ASN A 21 -4.838 -9.332 2.156 1.00 0.00 C ATOM 303 CG ASN A 21 -4.658 -9.958 3.524 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.754 -9.591 4.274 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.524 -10.910 3.859 1.00 0.00 N ATOM 0 H ASN A 21 -3.033 -9.369 -0.557 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.719 -11.041 1.486 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.441 -8.317 2.169 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.902 -9.255 1.931 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.454 -11.366 4.768 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.259 -11.184 3.207 1.00 0.00 H new ATOM 313 N PHE B 1 9.774 5.587 -8.501 1.00 0.00 N ATOM 314 CA PHE B 1 9.682 6.098 -9.866 1.00 0.00 C ATOM 315 C PHE B 1 9.688 7.621 -9.863 1.00 0.00 C ATOM 316 O PHE B 1 10.450 8.258 -10.588 1.00 0.00 O ATOM 317 CB PHE B 1 8.417 5.589 -10.561 1.00 0.00 C ATOM 318 CG PHE B 1 7.633 4.631 -9.727 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.078 3.336 -9.548 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.465 5.031 -9.109 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.370 2.452 -8.768 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.750 4.156 -8.324 1.00 0.00 C ATOM 323 CZ PHE B 1 6.201 2.860 -8.151 1.00 0.00 C ATOM 0 H1 PHE B 1 9.343 4.642 -8.454 1.00 0.00 H new ATOM 0 H2 PHE B 1 10.773 5.526 -8.220 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.271 6.229 -7.855 1.00 0.00 H new ATOM 0 HA PHE B 1 10.550 5.735 -10.417 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.785 6.439 -10.818 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.695 5.103 -11.497 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.992 3.014 -10.026 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.109 6.042 -9.243 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.726 1.441 -8.637 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.839 4.480 -7.844 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.643 2.169 -7.537 1.00 0.00 H new ATOM 333 N VAL B 2 8.821 8.188 -9.032 1.00 0.00 N ATOM 334 CA VAL B 2 8.696 9.634 -8.909 1.00 0.00 C ATOM 335 C VAL B 2 9.107 10.090 -7.511 1.00 0.00 C ATOM 336 O VAL B 2 9.765 11.115 -7.340 1.00 0.00 O ATOM 337 CB VAL B 2 7.245 10.092 -9.199 1.00 0.00 C ATOM 338 CG1 VAL B 2 6.642 9.264 -10.322 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.372 9.994 -7.952 1.00 0.00 C ATOM 0 H VAL B 2 8.189 7.662 -8.429 1.00 0.00 H new ATOM 0 HA VAL B 2 9.360 10.089 -9.644 1.00 0.00 H new ATOM 0 HB VAL B 2 7.282 11.137 -9.506 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.622 9.598 -10.513 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.240 9.386 -11.225 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.631 8.213 -10.034 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.360 10.323 -8.189 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.346 8.961 -7.606 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.785 10.629 -7.168 1.00 0.00 H new ATOM 349 N ASN B 3 8.699 9.308 -6.520 1.00 0.00 N ATOM 350 CA ASN B 3 8.993 9.589 -5.122 1.00 0.00 C ATOM 351 C ASN B 3 8.237 8.610 -4.239 1.00 0.00 C ATOM 352 O ASN B 3 8.810 7.652 -3.718 1.00 0.00 O ATOM 353 CB ASN B 3 8.607 11.030 -4.764 1.00 0.00 C ATOM 354 CG ASN B 3 9.818 11.918 -4.550 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.084 12.825 -5.339 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.560 11.659 -3.479 1.00 0.00 N ATOM 0 H ASN B 3 8.153 8.458 -6.664 1.00 0.00 H new ATOM 0 HA ASN B 3 10.064 9.474 -4.958 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.991 11.447 -5.561 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.999 11.026 -3.860 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.388 12.222 -3.284 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.302 10.897 -2.852 1.00 0.00 H new ATOM 363 N GLN B 4 6.939 8.847 -4.090 1.00 0.00 N ATOM 364 CA GLN B 4 6.096 7.967 -3.284 1.00 0.00 C ATOM 365 C GLN B 4 4.599 8.113 -3.599 1.00 0.00 C ATOM 366 O GLN B 4 3.796 7.291 -3.160 1.00 0.00 O ATOM 367 CB GLN B 4 6.361 8.185 -1.796 1.00 0.00 C ATOM 368 CG GLN B 4 6.977 6.970 -1.120 1.00 0.00 C ATOM 369 CD GLN B 4 8.105 7.335 -0.173 1.00 0.00 C ATOM 370 OE1 GLN B 4 9.124 6.647 -0.113 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.927 8.419 0.573 1.00 0.00 N ATOM 0 H GLN B 4 6.448 9.635 -4.513 1.00 0.00 H new ATOM 0 HA GLN B 4 6.368 6.945 -3.549 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.026 9.040 -1.672 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.424 8.435 -1.298 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.204 6.435 -0.568 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.354 6.288 -1.882 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.066 8.959 0.490 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.651 8.711 1.229 1.00 0.00 H new ATOM 380 N HIS B 5 4.219 9.139 -4.368 1.00 0.00 N ATOM 381 CA HIS B 5 2.818 9.332 -4.734 1.00 0.00 C ATOM 382 C HIS B 5 2.317 8.102 -5.476 1.00 0.00 C ATOM 383 O HIS B 5 2.814 7.787 -6.556 1.00 0.00 O ATOM 384 CB HIS B 5 2.673 10.571 -5.620 1.00 0.00 C ATOM 385 CG HIS B 5 1.379 11.298 -5.438 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.200 10.899 -6.028 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.086 12.413 -4.730 1.00 0.00 C ATOM 388 CE1 HIS B 5 -0.764 11.738 -5.694 1.00 0.00 C ATOM 389 NE2 HIS B 5 -0.252 12.666 -4.907 1.00 0.00 N ATOM 0 H HIS B 5 4.857 9.840 -4.744 1.00 0.00 H new ATOM 0 HA HIS B 5 2.226 9.477 -3.830 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.495 11.255 -5.409 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.767 10.272 -6.664 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.775 12.995 -4.137 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -1.795 11.675 -6.011 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.767 13.445 -4.497 1.00 0.00 H new ATOM 398 N LEU B 6 1.356 7.386 -4.894 1.00 0.00 N ATOM 399 CA LEU B 6 0.856 6.175 -5.529 1.00 0.00 C ATOM 400 C LEU B 6 -0.664 6.084 -5.486 1.00 0.00 C ATOM 401 O LEU B 6 -1.273 5.927 -4.434 1.00 0.00 O ATOM 402 CB LEU B 6 1.504 4.956 -4.878 1.00 0.00 C ATOM 403 CG LEU B 6 2.672 4.381 -5.669 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.211 3.992 -7.053 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.797 5.392 -5.770 1.00 0.00 C ATOM 0 H LEU B 6 0.918 7.619 -4.003 1.00 0.00 H new ATOM 0 HA LEU B 6 1.128 6.207 -6.584 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.852 5.230 -3.882 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.749 4.181 -4.749 1.00 0.00 H new ATOM 0 HG LEU B 6 3.042 3.498 -5.148 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.050 3.581 -7.614 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.424 3.242 -6.977 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.825 4.871 -7.569 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.622 4.963 -6.338 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.436 6.288 -6.274 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.143 5.653 -4.770 1.00 0.00 H new ATOM 417 N CYS B 7 -1.264 6.197 -6.656 1.00 0.00 N ATOM 418 CA CYS B 7 -2.708 6.150 -6.799 1.00 0.00 C ATOM 419 C CYS B 7 -3.113 5.284 -7.995 1.00 0.00 C ATOM 420 O CYS B 7 -2.316 5.060 -8.904 1.00 0.00 O ATOM 421 CB CYS B 7 -3.222 7.580 -6.979 1.00 0.00 C ATOM 422 SG CYS B 7 -5.006 7.810 -6.672 1.00 0.00 S ATOM 0 H CYS B 7 -0.764 6.324 -7.536 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.147 5.703 -5.907 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.667 8.236 -6.308 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.000 7.903 -7.996 1.00 0.00 H new ATOM 438 N SER B 9 -3.873 2.698 -10.895 1.00 0.00 N ATOM 439 CA SER B 9 -2.960 1.735 -11.511 1.00 0.00 C ATOM 440 C SER B 9 -1.478 2.043 -11.232 1.00 0.00 C ATOM 441 O SER B 9 -0.595 1.390 -11.790 1.00 0.00 O ATOM 442 CB SER B 9 -3.198 1.693 -13.022 1.00 0.00 C ATOM 443 OG SER B 9 -3.692 0.428 -13.426 1.00 0.00 O ATOM 0 HA SER B 9 -3.174 0.765 -11.062 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.908 2.471 -13.303 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.267 1.907 -13.546 1.00 0.00 H new ATOM 0 HG SER B 9 -3.837 0.428 -14.395 1.00 0.00 H new ATOM 449 N ASP B 10 -1.204 3.003 -10.355 1.00 0.00 N ATOM 450 CA ASP B 10 0.170 3.343 -10.006 1.00 0.00 C ATOM 451 C ASP B 10 0.588 2.500 -8.828 1.00 0.00 C ATOM 452 O ASP B 10 1.530 1.713 -8.911 1.00 0.00 O ATOM 453 CB ASP B 10 0.317 4.829 -9.660 1.00 0.00 C ATOM 454 CG ASP B 10 -0.374 5.731 -10.663 1.00 0.00 C ATOM 455 OD1 ASP B 10 -0.634 5.272 -11.795 1.00 0.00 O ATOM 456 OD2 ASP B 10 -0.655 6.898 -10.317 1.00 0.00 O ATOM 0 H ASP B 10 -1.913 3.557 -9.875 1.00 0.00 H new ATOM 0 HA ASP B 10 0.808 3.144 -10.867 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.097 5.010 -8.668 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.376 5.085 -9.615 1.00 0.00 H new ATOM 461 N LEU B 11 -0.154 2.636 -7.736 1.00 0.00 N ATOM 462 CA LEU B 11 0.106 1.848 -6.555 1.00 0.00 C ATOM 463 C LEU B 11 -0.192 0.408 -6.902 1.00 0.00 C ATOM 464 O LEU B 11 0.359 -0.518 -6.318 1.00 0.00 O ATOM 465 CB LEU B 11 -0.728 2.348 -5.379 1.00 0.00 C ATOM 466 CG LEU B 11 -1.908 1.477 -4.982 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.156 1.577 -3.496 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.127 1.892 -5.764 1.00 0.00 C ATOM 0 H LEU B 11 -0.937 3.285 -7.651 1.00 0.00 H new ATOM 0 HA LEU B 11 1.146 1.937 -6.243 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.073 2.455 -4.514 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.101 3.343 -5.621 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.684 0.436 -5.214 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.004 0.948 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.270 1.243 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.373 2.612 -3.232 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.973 1.267 -5.478 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.359 2.935 -5.550 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.933 1.775 -6.830 1.00 0.00 H new ATOM 480 N VAL B 12 -1.047 0.242 -7.911 1.00 0.00 N ATOM 481 CA VAL B 12 -1.397 -1.067 -8.405 1.00 0.00 C ATOM 482 C VAL B 12 -0.122 -1.767 -8.840 1.00 0.00 C ATOM 483 O VAL B 12 0.116 -2.925 -8.500 1.00 0.00 O ATOM 484 CB VAL B 12 -2.375 -0.957 -9.585 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.452 -2.243 -10.365 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.750 -0.568 -9.092 1.00 0.00 C ATOM 0 H VAL B 12 -1.507 1.011 -8.398 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.890 -1.639 -7.619 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.999 -0.182 -10.253 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.153 -2.126 -11.191 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.466 -2.489 -10.758 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.793 -3.046 -9.711 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.433 -0.494 -9.939 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.115 -1.324 -8.397 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.696 0.395 -8.584 1.00 0.00 H new ATOM 496 N GLU B 13 0.726 -1.023 -9.552 1.00 0.00 N ATOM 497 CA GLU B 13 2.009 -1.550 -9.978 1.00 0.00 C ATOM 498 C GLU B 13 2.718 -2.079 -8.745 1.00 0.00 C ATOM 499 O GLU B 13 2.988 -3.270 -8.643 1.00 0.00 O ATOM 500 CB GLU B 13 2.848 -0.466 -10.658 1.00 0.00 C ATOM 501 CG GLU B 13 2.332 -0.071 -12.032 1.00 0.00 C ATOM 502 CD GLU B 13 2.534 -1.161 -13.067 1.00 0.00 C ATOM 503 OE1 GLU B 13 3.419 -2.018 -12.860 1.00 0.00 O ATOM 504 OE2 GLU B 13 1.808 -1.157 -14.083 1.00 0.00 O ATOM 0 H GLU B 13 0.543 -0.062 -9.841 1.00 0.00 H new ATOM 0 HA GLU B 13 1.864 -2.347 -10.707 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.871 0.417 -10.020 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.875 -0.819 -10.752 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.270 0.167 -11.963 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.841 0.835 -12.360 1.00 0.00 H new ATOM 511 N ALA B 14 2.949 -1.185 -7.775 1.00 0.00 N ATOM 512 CA ALA B 14 3.557 -1.575 -6.511 1.00 0.00 C ATOM 513 C ALA B 14 2.783 -2.760 -5.953 1.00 0.00 C ATOM 514 O ALA B 14 3.278 -3.872 -5.920 1.00 0.00 O ATOM 515 CB ALA B 14 3.547 -0.409 -5.532 1.00 0.00 C ATOM 0 H ALA B 14 2.723 -0.193 -7.847 1.00 0.00 H new ATOM 0 HA ALA B 14 4.597 -1.859 -6.669 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.005 -0.719 -4.593 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.110 0.424 -5.953 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.519 -0.097 -5.349 1.00 0.00 H new ATOM 521 N LEU B 15 1.544 -2.521 -5.556 1.00 0.00 N ATOM 522 CA LEU B 15 0.681 -3.582 -5.032 1.00 0.00 C ATOM 523 C LEU B 15 0.912 -4.901 -5.767 1.00 0.00 C ATOM 524 O LEU B 15 0.777 -5.971 -5.186 1.00 0.00 O ATOM 525 CB LEU B 15 -0.781 -3.189 -5.214 1.00 0.00 C ATOM 526 CG LEU B 15 -1.548 -2.975 -3.927 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.545 -4.231 -3.081 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.936 -1.833 -3.174 1.00 0.00 C ATOM 0 H LEU B 15 1.106 -1.600 -5.584 1.00 0.00 H new ATOM 0 HA LEU B 15 0.921 -3.713 -3.977 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.825 -2.273 -5.803 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.281 -3.965 -5.793 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.585 -2.739 -4.165 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.102 -4.052 -2.162 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.012 -5.045 -3.636 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.518 -4.502 -2.836 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.484 -1.674 -2.246 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.105 -2.064 -2.946 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.982 -0.930 -3.782 1.00 0.00 H new ATOM 540 N TYR B 16 1.255 -4.814 -7.046 1.00 0.00 N ATOM 541 CA TYR B 16 1.501 -6.006 -7.844 1.00 0.00 C ATOM 542 C TYR B 16 2.965 -6.443 -7.771 1.00 0.00 C ATOM 543 O TYR B 16 3.259 -7.623 -7.582 1.00 0.00 O ATOM 544 CB TYR B 16 1.094 -5.751 -9.295 1.00 0.00 C ATOM 545 CG TYR B 16 -0.320 -6.164 -9.596 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.871 -7.299 -9.016 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.113 -5.405 -10.442 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.173 -7.668 -9.272 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.420 -5.764 -10.701 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.948 -6.897 -10.114 1.00 0.00 C ATOM 551 OH TYR B 16 -4.251 -7.258 -10.371 1.00 0.00 O ATOM 0 H TYR B 16 1.368 -3.935 -7.550 1.00 0.00 H new ATOM 0 HA TYR B 16 0.897 -6.816 -7.435 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.211 -4.690 -9.517 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.772 -6.291 -9.956 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.269 -7.902 -8.353 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.702 -4.520 -10.905 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.585 -8.556 -8.816 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.027 -5.161 -11.360 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.656 -6.608 -10.982 1.00 0.00 H new ATOM 561 N LEU B 17 3.876 -5.487 -7.922 1.00 0.00 N ATOM 562 CA LEU B 17 5.306 -5.775 -7.876 1.00 0.00 C ATOM 563 C LEU B 17 5.803 -5.812 -6.436 1.00 0.00 C ATOM 564 O LEU B 17 6.631 -6.648 -6.072 1.00 0.00 O ATOM 565 CB LEU B 17 6.080 -4.740 -8.688 1.00 0.00 C ATOM 566 CG LEU B 17 5.794 -3.291 -8.312 1.00 0.00 C ATOM 567 CD1 LEU B 17 6.825 -2.778 -7.326 1.00 0.00 C ATOM 568 CD2 LEU B 17 5.749 -2.411 -9.553 1.00 0.00 C ATOM 0 H LEU B 17 3.649 -4.505 -8.077 1.00 0.00 H new ATOM 0 HA LEU B 17 5.475 -6.758 -8.316 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.147 -4.928 -8.568 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.848 -4.880 -9.744 1.00 0.00 H new ATOM 0 HG LEU B 17 4.816 -3.251 -7.832 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.601 -1.742 -7.072 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.799 -3.387 -6.422 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.817 -2.836 -7.774 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.544 -1.381 -9.261 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.709 -2.458 -10.067 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.962 -2.763 -10.220 1.00 0.00 H new ATOM 580 N VAL B 18 5.259 -4.925 -5.612 1.00 0.00 N ATOM 581 CA VAL B 18 5.599 -4.866 -4.207 1.00 0.00 C ATOM 582 C VAL B 18 5.201 -6.185 -3.556 1.00 0.00 C ATOM 583 O VAL B 18 6.027 -6.872 -2.958 1.00 0.00 O ATOM 584 CB VAL B 18 4.881 -3.666 -3.533 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.015 -4.089 -2.357 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.883 -2.607 -3.114 1.00 0.00 C ATOM 0 H VAL B 18 4.572 -4.230 -5.904 1.00 0.00 H new ATOM 0 HA VAL B 18 6.672 -4.717 -4.084 1.00 0.00 H new ATOM 0 HB VAL B 18 4.211 -3.238 -4.278 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.537 -3.211 -1.923 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.251 -4.786 -2.700 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.636 -4.573 -1.603 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.358 -1.775 -2.644 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.591 -3.036 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.421 -2.247 -3.991 1.00 0.00 H new ATOM 596 N CYS B 19 3.928 -6.542 -3.710 1.00 0.00 N ATOM 597 CA CYS B 19 3.421 -7.794 -3.169 1.00 0.00 C ATOM 598 C CYS B 19 4.145 -8.976 -3.820 1.00 0.00 C ATOM 599 O CYS B 19 5.173 -9.431 -3.319 1.00 0.00 O ATOM 600 CB CYS B 19 1.911 -7.891 -3.397 1.00 0.00 C ATOM 601 SG CYS B 19 0.917 -7.453 -1.938 1.00 0.00 S ATOM 0 H CYS B 19 3.233 -5.982 -4.204 1.00 0.00 H new ATOM 0 HA CYS B 19 3.609 -7.823 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.635 -7.235 -4.223 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.664 -8.908 -3.701 1.00 0.00 H new ATOM 606 N GLY B 20 3.613 -9.463 -4.940 1.00 0.00 N ATOM 607 CA GLY B 20 4.231 -10.572 -5.633 1.00 0.00 C ATOM 608 C GLY B 20 4.229 -11.829 -4.801 1.00 0.00 C ATOM 609 O GLY B 20 5.092 -12.692 -4.965 1.00 0.00 O ATOM 0 H GLY B 20 2.763 -9.105 -5.377 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.702 -10.755 -6.568 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.257 -10.311 -5.893 1.00 0.00 H new ATOM 613 N GLU B 21 3.261 -11.936 -3.899 1.00 0.00 N ATOM 614 CA GLU B 21 3.166 -13.101 -3.041 1.00 0.00 C ATOM 615 C GLU B 21 1.799 -13.777 -3.160 1.00 0.00 C ATOM 616 O GLU B 21 1.627 -14.711 -3.942 1.00 0.00 O ATOM 617 CB GLU B 21 3.450 -12.719 -1.586 1.00 0.00 C ATOM 618 CG GLU B 21 4.883 -12.992 -1.157 1.00 0.00 C ATOM 619 CD GLU B 21 5.048 -14.354 -0.512 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.361 -15.302 -0.946 1.00 0.00 O ATOM 621 OE2 GLU B 21 5.865 -14.472 0.426 1.00 0.00 O ATOM 0 H GLU B 21 2.537 -11.233 -3.746 1.00 0.00 H new ATOM 0 HA GLU B 21 3.919 -13.817 -3.370 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.233 -11.660 -1.448 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.772 -13.271 -0.935 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.538 -12.924 -2.026 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.202 -12.221 -0.456 1.00 0.00 H new ATOM 628 N ARG B 22 0.831 -13.304 -2.379 1.00 0.00 N ATOM 629 CA ARG B 22 -0.512 -13.871 -2.401 1.00 0.00 C ATOM 630 C ARG B 22 -1.470 -12.972 -3.173 1.00 0.00 C ATOM 631 O ARG B 22 -2.645 -12.855 -2.823 1.00 0.00 O ATOM 632 CB ARG B 22 -1.026 -14.072 -0.973 1.00 0.00 C ATOM 633 CG ARG B 22 -0.500 -15.333 -0.308 1.00 0.00 C ATOM 634 CD ARG B 22 0.979 -15.213 0.024 1.00 0.00 C ATOM 635 NE ARG B 22 1.809 -16.004 -0.882 1.00 0.00 N ATOM 636 CZ ARG B 22 1.790 -17.334 -0.933 1.00 0.00 C ATOM 637 NH1 ARG B 22 0.994 -18.025 -0.126 1.00 0.00 N ATOM 638 NH2 ARG B 22 2.570 -17.974 -1.792 1.00 0.00 N ATOM 0 H ARG B 22 0.952 -12.531 -1.725 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.463 -14.837 -2.904 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.744 -13.209 -0.370 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.115 -14.108 -0.990 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.064 -15.527 0.604 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.658 -16.186 -0.968 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.279 -14.166 -0.030 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.148 -15.541 1.050 1.00 0.00 H new ATOM 0 HE ARG B 22 2.440 -15.508 -1.512 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.393 -17.537 0.538 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.984 -19.044 -0.170 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.184 -17.448 -2.413 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.556 -18.993 -1.832 1.00 0.00 H new ATOM 652 N GLY B 23 -0.961 -12.335 -4.223 1.00 0.00 N ATOM 653 CA GLY B 23 -1.787 -11.452 -5.023 1.00 0.00 C ATOM 654 C GLY B 23 -2.407 -10.343 -4.199 1.00 0.00 C ATOM 655 O GLY B 23 -2.392 -10.393 -2.967 1.00 0.00 O ATOM 0 H GLY B 23 0.007 -12.415 -4.533 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.184 -11.016 -5.819 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.577 -12.031 -5.502 1.00 0.00 H new ATOM 659 N PHE B 24 -2.955 -9.340 -4.872 1.00 0.00 N ATOM 660 CA PHE B 24 -3.580 -8.221 -4.183 1.00 0.00 C ATOM 661 C PHE B 24 -4.830 -7.745 -4.900 1.00 0.00 C ATOM 662 O PHE B 24 -4.801 -7.463 -6.098 1.00 0.00 O ATOM 663 CB PHE B 24 -2.615 -7.026 -4.071 1.00 0.00 C ATOM 664 CG PHE B 24 -2.851 -5.971 -5.129 1.00 0.00 C ATOM 665 CD1 PHE B 24 -2.281 -6.099 -6.380 1.00 0.00 C ATOM 666 CD2 PHE B 24 -3.659 -4.865 -4.880 1.00 0.00 C ATOM 667 CE1 PHE B 24 -2.502 -5.156 -7.358 1.00 0.00 C ATOM 668 CE2 PHE B 24 -3.882 -3.918 -5.860 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.298 -4.067 -7.104 1.00 0.00 C ATOM 0 H PHE B 24 -2.979 -9.279 -5.890 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.844 -8.585 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.720 -6.573 -3.085 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.589 -7.387 -4.148 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.653 -6.951 -6.594 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.117 -4.746 -3.909 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.047 -5.274 -8.330 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.510 -3.064 -5.655 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.468 -3.329 -7.874 1.00 0.00 H new ATOM 679 N PHE B 25 -5.896 -7.564 -4.148 1.00 0.00 N ATOM 680 CA PHE B 25 -7.100 -7.005 -4.712 1.00 0.00 C ATOM 681 C PHE B 25 -6.899 -5.502 -4.643 1.00 0.00 C ATOM 682 O PHE B 25 -6.360 -4.895 -5.567 1.00 0.00 O ATOM 683 CB PHE B 25 -8.341 -7.449 -3.932 1.00 0.00 C ATOM 684 CG PHE B 25 -8.963 -8.706 -4.466 1.00 0.00 C ATOM 685 CD1 PHE B 25 -9.364 -8.786 -5.790 1.00 0.00 C ATOM 686 CD2 PHE B 25 -9.148 -9.808 -3.646 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.937 -9.942 -6.288 1.00 0.00 C ATOM 688 CE2 PHE B 25 -9.722 -10.966 -4.138 1.00 0.00 C ATOM 689 CZ PHE B 25 -10.116 -11.032 -5.460 1.00 0.00 C ATOM 0 H PHE B 25 -5.951 -7.794 -3.156 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.270 -7.343 -5.734 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.069 -7.602 -2.888 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.081 -6.649 -3.954 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.227 -7.935 -6.441 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.841 -9.762 -2.612 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.244 -9.992 -7.322 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.862 -11.818 -3.489 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.564 -11.936 -5.846 1.00 0.00 H new ATOM 699 N TYR B 26 -7.243 -4.922 -3.505 1.00 0.00 N ATOM 700 CA TYR B 26 -7.000 -3.515 -3.267 1.00 0.00 C ATOM 701 C TYR B 26 -7.113 -3.175 -1.786 1.00 0.00 C ATOM 702 O TYR B 26 -6.111 -2.927 -1.117 1.00 0.00 O ATOM 703 CB TYR B 26 -7.890 -2.622 -4.121 1.00 0.00 C ATOM 704 CG TYR B 26 -7.087 -1.671 -4.985 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.814 -1.245 -4.599 1.00 0.00 C ATOM 706 CD2 TYR B 26 -7.596 -1.197 -6.182 1.00 0.00 C ATOM 707 CE1 TYR B 26 -5.085 -0.380 -5.380 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.872 -0.325 -6.965 1.00 0.00 C ATOM 709 CZ TYR B 26 -5.625 0.080 -6.566 1.00 0.00 C ATOM 710 OH TYR B 26 -4.927 0.960 -7.355 1.00 0.00 O ATOM 0 H TYR B 26 -7.693 -5.409 -2.730 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.974 -3.313 -3.573 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -8.521 -3.243 -4.757 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.555 -2.049 -3.474 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.395 -1.602 -3.670 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.575 -1.516 -6.507 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.100 -0.063 -5.070 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.287 0.039 -7.893 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.456 1.177 -8.151 1.00 0.00 H new ATOM 720 N THR B 27 -8.343 -3.166 -1.281 1.00 0.00 N ATOM 721 CA THR B 27 -8.593 -2.856 0.121 1.00 0.00 C ATOM 722 C THR B 27 -9.882 -3.515 0.601 1.00 0.00 C ATOM 723 O THR B 27 -9.854 -4.504 1.333 1.00 0.00 O ATOM 724 CB THR B 27 -8.672 -1.343 0.325 1.00 0.00 C ATOM 725 OG1 THR B 27 -9.120 -0.701 -0.857 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.348 -0.722 0.711 1.00 0.00 C ATOM 0 H THR B 27 -9.182 -3.370 -1.823 1.00 0.00 H new ATOM 0 HA THR B 27 -7.764 -3.250 0.708 1.00 0.00 H new ATOM 0 HB THR B 27 -9.376 -1.198 1.145 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.166 0.266 -0.707 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.474 0.353 0.840 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.999 -1.161 1.645 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.616 -0.909 -0.074 1.00 0.00 H new ATOM 734 N LYS B 28 -11.011 -2.958 0.181 1.00 0.00 N ATOM 735 CA LYS B 28 -12.316 -3.487 0.564 1.00 0.00 C ATOM 736 C LYS B 28 -13.355 -3.209 -0.520 1.00 0.00 C ATOM 737 O LYS B 28 -14.159 -2.285 -0.399 1.00 0.00 O ATOM 738 CB LYS B 28 -12.767 -2.877 1.893 1.00 0.00 C ATOM 739 CG LYS B 28 -12.536 -3.788 3.089 1.00 0.00 C ATOM 740 CD LYS B 28 -13.837 -4.111 3.807 1.00 0.00 C ATOM 741 CE LYS B 28 -14.448 -5.406 3.296 1.00 0.00 C ATOM 742 NZ LYS B 28 -13.738 -6.603 3.826 1.00 0.00 N ATOM 0 H LYS B 28 -11.050 -2.139 -0.426 1.00 0.00 H new ATOM 0 HA LYS B 28 -12.223 -4.567 0.683 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -12.234 -1.939 2.052 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -13.828 -2.634 1.831 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -12.064 -4.713 2.757 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.846 -3.309 3.784 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -13.652 -4.192 4.878 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -14.544 -3.293 3.667 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -15.498 -5.450 3.584 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -14.415 -5.418 2.207 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -13.829 -7.388 3.150 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -12.732 -6.378 3.962 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -14.157 -6.880 4.737 1.00 0.00 H new ATOM 756 N PRO B 29 -13.351 -4.010 -1.600 1.00 0.00 N ATOM 757 CA PRO B 29 -14.298 -3.846 -2.708 1.00 0.00 C ATOM 758 C PRO B 29 -15.747 -3.810 -2.234 1.00 0.00 C ATOM 759 O PRO B 29 -16.239 -4.768 -1.638 1.00 0.00 O ATOM 760 CB PRO B 29 -14.051 -5.083 -3.575 1.00 0.00 C ATOM 761 CG PRO B 29 -12.651 -5.487 -3.269 1.00 0.00 C ATOM 762 CD PRO B 29 -12.425 -5.136 -1.826 1.00 0.00 C ATOM 0 HA PRO B 29 -14.147 -2.903 -3.234 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -14.754 -5.881 -3.336 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -14.175 -4.855 -4.634 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -12.507 -6.554 -3.438 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -11.944 -4.964 -3.913 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -12.646 -5.977 -1.168 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -11.390 -4.849 -1.639 1.00 0.00 H new