USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 5 GLN : amide:sc= 0.601 K(o=1.1,f=0.3) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.537 K(o=1.1,f=0.3) USER MOD Single : A 8 THR OG1 : rot -159:sc= 0.445 USER MOD Single : A 9 SER OG : rot 180:sc= 0.023 USER MOD Single : A 18 ASN : amide:sc= 0.785 K(o=0.78,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.635 K(o=0.64,f=-0.72) USER MOD Single : B 1 PHE N :NH3+ -139:sc= 0.458 (180deg=0.0209) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0.606 K(o=0.61,f=0) USER MOD Single : B 5 HIS : no HD1:sc=-0.00707 K(o=-0.0071,f=-0.7) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.357 X(o=-0.36,f=-0.00034) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-2.3) USER MOD Single : B 26 TYR OH : rot -177:sc= 0.378 USER MOD Single : B 27 THR OG1 : rot 41:sc= 0.184 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.987 2.734 -0.097 1.00 0.00 N ATOM 11 CA ILE A 2 -5.636 2.595 -0.694 1.00 0.00 C ATOM 12 C ILE A 2 -5.630 2.382 -2.215 1.00 0.00 C ATOM 13 O ILE A 2 -4.946 3.114 -2.927 1.00 0.00 O ATOM 14 CB ILE A 2 -4.833 1.515 0.079 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.333 1.578 -0.280 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.396 0.088 -0.083 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.482 0.637 0.583 1.00 0.00 C ATOM 0 HA ILE A 2 -5.132 3.554 -0.578 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.946 1.753 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.203 1.319 -1.331 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.976 2.601 -0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.783 -0.612 0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.421 0.057 0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.383 -0.191 -1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.436 0.721 0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.587 0.911 1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.818 -0.390 0.441 1.00 0.00 H new ATOM 29 N VAL A 3 -6.433 1.455 -2.735 1.00 0.00 N ATOM 30 CA VAL A 3 -6.468 1.122 -4.175 1.00 0.00 C ATOM 31 C VAL A 3 -7.072 2.250 -5.033 1.00 0.00 C ATOM 32 O VAL A 3 -6.701 2.406 -6.193 1.00 0.00 O ATOM 33 CB VAL A 3 -7.175 -0.236 -4.403 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.694 -0.182 -4.172 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.865 -0.824 -5.788 1.00 0.00 C ATOM 0 H VAL A 3 -7.084 0.906 -2.174 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.436 1.022 -4.512 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.761 -0.901 -3.645 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.124 -1.168 -4.349 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.895 0.122 -3.145 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.141 0.538 -4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.382 -1.776 -5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.202 -0.133 -6.560 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.791 -0.981 -5.885 1.00 0.00 H new ATOM 45 N GLU A 4 -7.935 3.092 -4.452 1.00 0.00 N ATOM 46 CA GLU A 4 -8.531 4.263 -5.115 1.00 0.00 C ATOM 47 C GLU A 4 -7.605 5.499 -5.086 1.00 0.00 C ATOM 48 O GLU A 4 -7.955 6.542 -5.644 1.00 0.00 O ATOM 49 CB GLU A 4 -9.888 4.596 -4.465 1.00 0.00 C ATOM 50 CG GLU A 4 -10.946 3.490 -4.603 1.00 0.00 C ATOM 51 CD GLU A 4 -11.397 3.295 -6.060 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.184 4.128 -6.568 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -10.988 2.299 -6.700 1.00 0.00 O ATOM 0 H GLU A 4 -8.246 2.978 -3.487 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.677 4.003 -6.164 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.730 4.800 -3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.276 5.511 -4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.541 2.553 -4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.810 3.738 -3.987 1.00 0.00 H new ATOM 60 N GLN A 5 -6.434 5.400 -4.444 1.00 0.00 N ATOM 61 CA GLN A 5 -5.433 6.470 -4.337 1.00 0.00 C ATOM 62 C GLN A 5 -4.105 6.061 -4.996 1.00 0.00 C ATOM 63 O GLN A 5 -3.534 6.830 -5.768 1.00 0.00 O ATOM 64 CB GLN A 5 -5.223 6.791 -2.842 1.00 0.00 C ATOM 65 CG GLN A 5 -6.442 7.501 -2.221 1.00 0.00 C ATOM 66 CD GLN A 5 -6.430 7.487 -0.691 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.298 6.909 -0.045 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.467 8.101 -0.034 1.00 0.00 N ATOM 0 H GLN A 5 -6.147 4.544 -3.969 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.791 7.355 -4.863 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.027 5.867 -2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.341 7.421 -2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.469 8.534 -2.569 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.354 7.021 -2.576 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.732 8.590 -0.545 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.456 8.088 0.986 1.00 0.00 H new ATOM 77 N CYS A 6 -3.610 4.852 -4.715 1.00 0.00 N ATOM 78 CA CYS A 6 -2.293 4.377 -5.157 1.00 0.00 C ATOM 79 C CYS A 6 -2.303 3.615 -6.491 1.00 0.00 C ATOM 80 O CYS A 6 -1.314 3.649 -7.221 1.00 0.00 O ATOM 81 CB CYS A 6 -1.708 3.510 -4.044 1.00 0.00 C ATOM 82 SG CYS A 6 -1.133 4.465 -2.613 1.00 0.00 S ATOM 0 H CYS A 6 -4.122 4.163 -4.164 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.676 5.255 -5.349 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.463 2.796 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.875 2.932 -4.444 1.00 0.00 H new ATOM 87 N CYS A 7 -3.413 2.963 -6.862 1.00 0.00 N ATOM 88 CA CYS A 7 -3.548 2.351 -8.198 1.00 0.00 C ATOM 89 C CYS A 7 -3.857 3.399 -9.289 1.00 0.00 C ATOM 90 O CYS A 7 -3.645 3.142 -10.479 1.00 0.00 O ATOM 91 CB CYS A 7 -4.628 1.260 -8.151 1.00 0.00 C ATOM 92 SG CYS A 7 -4.414 -0.105 -9.329 1.00 0.00 S ATOM 0 H CYS A 7 -4.229 2.844 -6.262 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.593 1.900 -8.468 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.657 0.846 -7.143 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.597 1.725 -8.333 1.00 0.00 H new ATOM 97 N THR A 8 -4.358 4.575 -8.879 1.00 0.00 N ATOM 98 CA THR A 8 -4.826 5.687 -9.727 1.00 0.00 C ATOM 99 C THR A 8 -3.828 6.842 -9.811 1.00 0.00 C ATOM 100 O THR A 8 -3.750 7.493 -10.852 1.00 0.00 O ATOM 101 CB THR A 8 -6.159 6.212 -9.180 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.993 6.505 -7.810 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.281 5.179 -9.315 1.00 0.00 C ATOM 0 H THR A 8 -4.454 4.790 -7.886 1.00 0.00 H new ATOM 0 HA THR A 8 -4.942 5.291 -10.736 1.00 0.00 H new ATOM 0 HB THR A 8 -6.436 7.096 -9.755 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.869 6.522 -7.371 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.207 5.593 -8.915 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.420 4.928 -10.367 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.016 4.279 -8.759 1.00 0.00 H new ATOM 111 N SER A 9 -3.053 7.093 -8.758 1.00 0.00 N ATOM 112 CA SER A 9 -2.024 8.142 -8.690 1.00 0.00 C ATOM 113 C SER A 9 -0.754 7.667 -7.948 1.00 0.00 C ATOM 114 O SER A 9 -0.681 6.529 -7.478 1.00 0.00 O ATOM 115 CB SER A 9 -2.615 9.391 -8.018 1.00 0.00 C ATOM 116 OG SER A 9 -1.819 10.540 -8.294 1.00 0.00 O ATOM 0 H SER A 9 -3.123 6.555 -7.894 1.00 0.00 H new ATOM 0 HA SER A 9 -1.717 8.384 -9.708 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.632 9.554 -8.374 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.676 9.235 -6.941 1.00 0.00 H new ATOM 0 HG SER A 9 -2.214 11.324 -7.858 1.00 0.00 H new ATOM 122 N ILE A 10 0.269 8.524 -7.834 1.00 0.00 N ATOM 123 CA ILE A 10 1.545 8.180 -7.181 1.00 0.00 C ATOM 124 C ILE A 10 1.334 7.844 -5.697 1.00 0.00 C ATOM 125 O ILE A 10 0.783 8.635 -4.925 1.00 0.00 O ATOM 126 CB ILE A 10 2.601 9.295 -7.370 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.018 9.474 -8.848 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.848 9.055 -6.493 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.794 8.296 -9.457 1.00 0.00 C ATOM 0 H ILE A 10 0.238 9.479 -8.192 1.00 0.00 H new ATOM 0 HA ILE A 10 1.935 7.286 -7.668 1.00 0.00 H new ATOM 0 HB ILE A 10 2.121 10.219 -7.047 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.121 9.644 -9.444 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.630 10.372 -8.930 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.566 9.859 -6.654 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.556 9.034 -5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.304 8.102 -6.762 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.040 8.520 -10.495 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.713 8.135 -8.893 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.181 7.396 -9.415 1.00 0.00 H new ATOM 141 N CYS A 11 1.822 6.670 -5.303 1.00 0.00 N ATOM 142 CA CYS A 11 1.822 6.155 -3.939 1.00 0.00 C ATOM 143 C CYS A 11 3.185 6.380 -3.267 1.00 0.00 C ATOM 144 O CYS A 11 4.230 6.157 -3.886 1.00 0.00 O ATOM 145 CB CYS A 11 1.512 4.661 -4.020 1.00 0.00 C ATOM 146 SG CYS A 11 0.826 3.936 -2.513 1.00 0.00 S ATOM 0 H CYS A 11 2.250 6.020 -5.962 1.00 0.00 H new ATOM 0 HA CYS A 11 1.076 6.676 -3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.809 4.496 -4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.428 4.129 -4.276 1.00 0.00 H new ATOM 151 N SER A 12 3.179 6.776 -1.995 1.00 0.00 N ATOM 152 CA SER A 12 4.374 7.191 -1.240 1.00 0.00 C ATOM 153 C SER A 12 4.198 6.938 0.266 1.00 0.00 C ATOM 154 O SER A 12 3.076 6.755 0.745 1.00 0.00 O ATOM 155 CB SER A 12 4.643 8.690 -1.455 1.00 0.00 C ATOM 156 OG SER A 12 4.967 8.999 -2.803 1.00 0.00 O ATOM 0 H SER A 12 2.324 6.820 -1.441 1.00 0.00 H new ATOM 0 HA SER A 12 5.214 6.600 -1.606 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.763 9.260 -1.157 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.461 9.005 -0.807 1.00 0.00 H new ATOM 0 HG SER A 12 5.127 9.962 -2.888 1.00 0.00 H new ATOM 162 N LEU A 13 5.302 6.967 1.025 1.00 0.00 N ATOM 163 CA LEU A 13 5.360 6.625 2.454 1.00 0.00 C ATOM 164 C LEU A 13 4.295 7.306 3.325 1.00 0.00 C ATOM 165 O LEU A 13 3.653 6.650 4.141 1.00 0.00 O ATOM 166 CB LEU A 13 6.795 6.877 2.962 1.00 0.00 C ATOM 167 CG LEU A 13 7.314 8.336 2.914 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.195 9.039 4.278 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.788 8.368 2.484 1.00 0.00 C ATOM 0 H LEU A 13 6.210 7.238 0.649 1.00 0.00 H new ATOM 0 HA LEU A 13 5.112 5.568 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.854 6.530 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.475 6.257 2.378 1.00 0.00 H new ATOM 0 HG LEU A 13 6.692 8.863 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.571 10.059 4.196 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.150 9.061 4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.780 8.495 5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.136 9.400 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.387 7.802 3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.888 7.924 1.494 1.00 0.00 H new ATOM 181 N TYR A 14 4.057 8.601 3.127 1.00 0.00 N ATOM 182 CA TYR A 14 3.118 9.394 3.933 1.00 0.00 C ATOM 183 C TYR A 14 1.638 9.096 3.630 1.00 0.00 C ATOM 184 O TYR A 14 0.769 9.373 4.455 1.00 0.00 O ATOM 185 CB TYR A 14 3.417 10.883 3.710 1.00 0.00 C ATOM 186 CG TYR A 14 3.587 11.279 2.256 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.457 11.462 1.439 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.878 11.380 1.701 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.608 11.720 0.065 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.040 11.672 0.335 1.00 0.00 C ATOM 191 CZ TYR A 14 3.903 11.852 -0.489 1.00 0.00 C ATOM 192 OH TYR A 14 4.050 12.128 -1.815 1.00 0.00 O ATOM 0 H TYR A 14 4.515 9.141 2.393 1.00 0.00 H new ATOM 0 HA TYR A 14 3.267 9.116 4.976 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.608 11.472 4.142 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.325 11.144 4.253 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.468 11.404 1.869 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.746 11.233 2.327 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.737 11.817 -0.566 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.031 11.759 -0.085 1.00 0.00 H new ATOM 0 HH TYR A 14 5.004 12.187 -2.033 1.00 0.00 H new ATOM 202 N GLN A 15 1.349 8.531 2.456 1.00 0.00 N ATOM 203 CA GLN A 15 0.034 8.005 2.088 1.00 0.00 C ATOM 204 C GLN A 15 -0.097 6.568 2.609 1.00 0.00 C ATOM 205 O GLN A 15 -1.083 6.261 3.273 1.00 0.00 O ATOM 206 CB GLN A 15 -0.117 8.082 0.553 1.00 0.00 C ATOM 207 CG GLN A 15 -0.538 9.460 0.015 1.00 0.00 C ATOM 208 CD GLN A 15 -2.016 9.776 0.262 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.903 9.334 -0.458 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.346 10.537 1.287 1.00 0.00 N ATOM 0 H GLN A 15 2.042 8.424 1.715 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.765 8.594 2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.831 7.803 0.094 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.854 7.344 0.237 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.075 10.229 0.484 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.338 9.502 -1.056 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.620 10.914 1.897 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.327 10.749 1.470 1.00 0.00 H new ATOM 219 N LEU A 16 0.914 5.717 2.398 1.00 0.00 N ATOM 220 CA LEU A 16 0.966 4.325 2.853 1.00 0.00 C ATOM 221 C LEU A 16 0.859 4.169 4.378 1.00 0.00 C ATOM 222 O LEU A 16 0.233 3.224 4.856 1.00 0.00 O ATOM 223 CB LEU A 16 2.288 3.726 2.347 1.00 0.00 C ATOM 224 CG LEU A 16 2.311 3.386 0.846 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.738 3.025 0.426 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.393 2.202 0.529 1.00 0.00 C ATOM 0 H LEU A 16 1.752 5.992 1.885 1.00 0.00 H new ATOM 0 HA LEU A 16 0.101 3.799 2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.093 4.429 2.558 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.500 2.819 2.914 1.00 0.00 H new ATOM 0 HG LEU A 16 1.959 4.260 0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.755 2.784 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.398 3.871 0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.079 2.162 0.999 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.432 1.987 -0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.723 1.326 1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.370 2.449 0.812 1.00 0.00 H new ATOM 238 N GLU A 17 1.438 5.090 5.149 1.00 0.00 N ATOM 239 CA GLU A 17 1.434 5.036 6.616 1.00 0.00 C ATOM 240 C GLU A 17 0.013 5.044 7.211 1.00 0.00 C ATOM 241 O GLU A 17 -0.224 4.470 8.274 1.00 0.00 O ATOM 242 CB GLU A 17 2.260 6.206 7.167 1.00 0.00 C ATOM 243 CG GLU A 17 2.576 6.041 8.657 1.00 0.00 C ATOM 244 CD GLU A 17 3.525 7.145 9.147 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.050 8.267 9.445 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.749 6.898 9.252 1.00 0.00 O1- ATOM 0 H GLU A 17 1.927 5.902 4.773 1.00 0.00 H new ATOM 0 HA GLU A 17 1.883 4.089 6.915 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.191 6.286 6.607 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.715 7.137 7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.651 6.070 9.233 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.029 5.065 8.830 1.00 0.00 H new ATOM 253 N ASN A 18 -0.956 5.631 6.505 1.00 0.00 N ATOM 254 CA ASN A 18 -2.369 5.639 6.906 1.00 0.00 C ATOM 255 C ASN A 18 -3.002 4.237 7.004 1.00 0.00 C ATOM 256 O ASN A 18 -4.029 4.073 7.667 1.00 0.00 O ATOM 257 CB ASN A 18 -3.173 6.500 5.923 1.00 0.00 C ATOM 258 CG ASN A 18 -2.765 7.965 5.973 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.120 8.708 6.880 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.990 8.402 5.003 1.00 0.00 N ATOM 0 H ASN A 18 -0.782 6.121 5.627 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.401 6.058 7.912 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.032 6.120 4.911 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.235 6.413 6.151 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.676 9.372 4.999 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.703 7.770 4.255 1.00 0.00 H new ATOM 267 N TYR A 19 -2.397 3.226 6.372 1.00 0.00 N ATOM 268 CA TYR A 19 -2.847 1.828 6.398 1.00 0.00 C ATOM 269 C TYR A 19 -1.941 0.933 7.271 1.00 0.00 C ATOM 270 O TYR A 19 -2.108 -0.289 7.305 1.00 0.00 O ATOM 271 CB TYR A 19 -2.983 1.310 4.956 1.00 0.00 C ATOM 272 CG TYR A 19 -3.546 2.335 3.985 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.916 2.660 3.990 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.669 3.036 3.138 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.402 3.689 3.158 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.142 4.059 2.301 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.513 4.392 2.312 1.00 0.00 C ATOM 278 OH TYR A 19 -4.973 5.384 1.502 1.00 0.00 O ATOM 0 H TYR A 19 -1.556 3.361 5.811 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.827 1.785 6.873 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.004 0.988 4.602 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.627 0.431 4.955 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.596 2.120 4.632 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.619 2.784 3.131 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.452 3.940 3.167 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.460 4.588 1.652 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.227 5.760 0.990 1.00 0.00 H new ATOM 288 N CYS A 20 -0.980 1.531 7.990 1.00 0.00 N ATOM 289 CA CYS A 20 -0.105 0.826 8.937 1.00 0.00 C ATOM 290 C CYS A 20 -0.872 0.384 10.199 1.00 0.00 C ATOM 291 O CYS A 20 -1.754 1.095 10.689 1.00 0.00 O ATOM 292 CB CYS A 20 1.101 1.714 9.277 1.00 0.00 C ATOM 293 SG CYS A 20 2.321 1.043 10.446 1.00 0.00 S ATOM 0 H CYS A 20 -0.786 2.531 7.929 1.00 0.00 H new ATOM 0 HA CYS A 20 0.260 -0.088 8.468 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.618 1.952 8.348 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.726 2.654 9.682 1.00 0.00 H new ATOM 298 N ASN A 21 -0.528 -0.787 10.745 1.00 0.00 N ATOM 299 CA ASN A 21 -1.148 -1.348 11.952 1.00 0.00 C ATOM 300 C ASN A 21 -0.839 -0.508 13.207 1.00 0.00 C ATOM 301 O ASN A 21 -1.533 -0.613 14.228 1.00 0.00 O ATOM 302 CB ASN A 21 -0.733 -2.821 12.122 1.00 0.00 C ATOM 303 CG ASN A 21 0.768 -3.002 12.332 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.314 -2.636 13.365 1.00 0.00 O ATOM 305 ND2 ASN A 21 1.475 -3.540 11.356 1.00 0.00 N ATOM 0 H ASN A 21 0.202 -1.383 10.354 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.230 -1.312 11.828 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.266 -3.246 12.972 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.040 -3.383 11.240 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.483 -3.653 11.459 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.013 -3.842 10.498 1.00 0.00 H new ATOM 313 N PHE B 1 11.432 0.429 -2.064 1.00 0.00 N ATOM 314 CA PHE B 1 10.687 0.894 -3.233 1.00 0.00 C ATOM 315 C PHE B 1 10.871 2.407 -3.495 1.00 0.00 C ATOM 316 O PHE B 1 11.394 3.140 -2.653 1.00 0.00 O ATOM 317 CB PHE B 1 9.208 0.489 -3.100 1.00 0.00 C ATOM 318 CG PHE B 1 8.448 1.273 -2.053 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.508 0.877 -0.707 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.720 2.420 -2.418 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.842 1.626 0.278 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.049 3.168 -1.434 1.00 0.00 C ATOM 323 CZ PHE B 1 7.116 2.773 -0.086 1.00 0.00 C ATOM 0 H1 PHE B 1 11.864 -0.494 -2.272 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.178 1.116 -1.832 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.785 0.334 -1.255 1.00 0.00 H new ATOM 0 HA PHE B 1 11.097 0.404 -4.116 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.718 0.620 -4.065 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.153 -0.572 -2.856 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.067 -0.004 -0.429 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.676 2.726 -3.453 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.888 1.321 1.313 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.483 4.044 -1.713 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.608 3.352 0.671 1.00 0.00 H new ATOM 333 N VAL B 2 10.419 2.866 -4.667 1.00 0.00 N ATOM 334 CA VAL B 2 10.408 4.278 -5.107 1.00 0.00 C ATOM 335 C VAL B 2 8.978 4.665 -5.506 1.00 0.00 C ATOM 336 O VAL B 2 8.237 3.825 -6.021 1.00 0.00 O ATOM 337 CB VAL B 2 11.370 4.501 -6.303 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.442 5.975 -6.743 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.802 4.033 -5.975 1.00 0.00 C ATOM 0 H VAL B 2 10.031 2.239 -5.372 1.00 0.00 H new ATOM 0 HA VAL B 2 10.750 4.905 -4.283 1.00 0.00 H new ATOM 0 HB VAL B 2 10.956 3.906 -7.117 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.130 6.071 -7.583 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.451 6.313 -7.045 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.796 6.586 -5.913 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.447 4.205 -6.836 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.181 4.593 -5.120 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.791 2.970 -5.736 1.00 0.00 H new ATOM 349 N ASN B 3 8.596 5.927 -5.279 1.00 0.00 N ATOM 350 CA ASN B 3 7.271 6.477 -5.603 1.00 0.00 C ATOM 351 C ASN B 3 6.805 6.151 -7.039 1.00 0.00 C ATOM 352 O ASN B 3 7.527 6.370 -8.013 1.00 0.00 O ATOM 353 CB ASN B 3 7.225 7.979 -5.269 1.00 0.00 C ATOM 354 CG ASN B 3 7.996 8.872 -6.241 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.459 9.348 -7.235 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.265 9.141 -5.984 1.00 0.00 N ATOM 0 H ASN B 3 9.217 6.615 -4.853 1.00 0.00 H new ATOM 0 HA ASN B 3 6.539 5.975 -4.970 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.184 8.301 -5.248 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.625 8.127 -4.266 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.796 9.744 -6.612 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.713 8.746 -5.157 1.00 0.00 H new ATOM 363 N GLN B 4 5.596 5.591 -7.148 1.00 0.00 N ATOM 364 CA GLN B 4 4.996 5.032 -8.367 1.00 0.00 C ATOM 365 C GLN B 4 3.528 4.666 -8.106 1.00 0.00 C ATOM 366 O GLN B 4 3.059 4.728 -6.970 1.00 0.00 O ATOM 367 CB GLN B 4 5.806 3.823 -8.887 1.00 0.00 C ATOM 368 CG GLN B 4 5.713 2.573 -7.994 1.00 0.00 C ATOM 369 CD GLN B 4 6.723 1.511 -8.424 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.431 0.599 -9.187 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.959 1.611 -7.979 1.00 0.00 N ATOM 0 H GLN B 4 4.974 5.510 -6.344 1.00 0.00 H new ATOM 0 HA GLN B 4 5.024 5.789 -9.151 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.456 3.568 -9.887 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.853 4.113 -8.979 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.893 2.851 -6.955 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.705 2.161 -8.044 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.212 2.367 -7.343 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.662 0.932 -8.270 1.00 0.00 H new ATOM 380 N HIS B 5 2.800 4.243 -9.138 1.00 0.00 N ATOM 381 CA HIS B 5 1.388 3.840 -9.059 1.00 0.00 C ATOM 382 C HIS B 5 1.207 2.415 -8.466 1.00 0.00 C ATOM 383 O HIS B 5 0.697 1.508 -9.132 1.00 0.00 O ATOM 384 CB HIS B 5 0.755 4.002 -10.454 1.00 0.00 C ATOM 385 CG HIS B 5 0.913 5.378 -11.051 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.065 6.466 -10.829 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.902 5.761 -11.911 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.573 7.477 -11.552 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.675 7.085 -12.213 1.00 0.00 N ATOM 0 H HIS B 5 3.182 4.167 -10.081 1.00 0.00 H new ATOM 0 HA HIS B 5 0.864 4.491 -8.359 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.201 3.272 -11.130 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.307 3.767 -10.388 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.707 5.144 -12.283 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.153 8.471 -11.596 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.243 7.666 -12.830 1.00 0.00 H new ATOM 397 N LEU B 6 1.699 2.195 -7.234 1.00 0.00 N ATOM 398 CA LEU B 6 1.688 0.902 -6.529 1.00 0.00 C ATOM 399 C LEU B 6 0.277 0.292 -6.471 1.00 0.00 C ATOM 400 O LEU B 6 -0.682 0.956 -6.078 1.00 0.00 O ATOM 401 CB LEU B 6 2.213 1.068 -5.089 1.00 0.00 C ATOM 402 CG LEU B 6 3.692 1.459 -4.908 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.957 1.685 -3.416 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.637 0.365 -5.414 1.00 0.00 C ATOM 0 H LEU B 6 2.130 2.938 -6.684 1.00 0.00 H new ATOM 0 HA LEU B 6 2.337 0.230 -7.091 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.603 1.824 -4.594 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.047 0.129 -4.561 1.00 0.00 H new ATOM 0 HG LEU B 6 3.879 2.363 -5.487 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.001 1.963 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.314 2.485 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.745 0.768 -2.866 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.670 0.680 -5.268 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.457 -0.556 -4.860 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.457 0.191 -6.475 1.00 0.00 H new ATOM 416 N CYS B 7 0.153 -0.995 -6.801 1.00 0.00 N ATOM 417 CA CYS B 7 -1.141 -1.691 -6.869 1.00 0.00 C ATOM 418 C CYS B 7 -0.983 -3.216 -6.761 1.00 0.00 C ATOM 419 O CYS B 7 0.070 -3.759 -7.108 1.00 0.00 O ATOM 420 CB CYS B 7 -1.862 -1.261 -8.155 1.00 0.00 C ATOM 421 SG CYS B 7 -3.639 -1.608 -8.186 1.00 0.00 S ATOM 0 H CYS B 7 0.949 -1.590 -7.030 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.751 -1.407 -6.012 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.713 -0.191 -8.297 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.394 -1.763 -9.002 1.00 0.00 H new ATOM 426 N GLY B 8 -2.008 -3.908 -6.249 1.00 0.00 N ATOM 427 CA GLY B 8 -1.989 -5.362 -6.039 1.00 0.00 C ATOM 428 C GLY B 8 -0.988 -5.763 -4.956 1.00 0.00 C ATOM 429 O GLY B 8 -0.984 -5.195 -3.865 1.00 0.00 O ATOM 0 H GLY B 8 -2.884 -3.470 -5.965 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.986 -5.702 -5.758 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.734 -5.862 -6.974 1.00 0.00 H new ATOM 433 N SER B 9 -0.130 -6.738 -5.254 1.00 0.00 N ATOM 434 CA SER B 9 0.916 -7.209 -4.331 1.00 0.00 C ATOM 435 C SER B 9 1.971 -6.126 -4.023 1.00 0.00 C ATOM 436 O SER B 9 2.447 -6.027 -2.892 1.00 0.00 O ATOM 437 CB SER B 9 1.578 -8.464 -4.920 1.00 0.00 C ATOM 438 OG SER B 9 2.378 -9.132 -3.952 1.00 0.00 O ATOM 0 H SER B 9 -0.137 -7.230 -6.147 1.00 0.00 H new ATOM 0 HA SER B 9 0.442 -7.449 -3.380 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.810 -9.143 -5.290 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.195 -8.185 -5.774 1.00 0.00 H new ATOM 0 HG SER B 9 2.785 -9.927 -4.356 1.00 0.00 H new ATOM 444 N HIS B 10 2.280 -5.230 -4.973 1.00 0.00 N ATOM 445 CA HIS B 10 3.286 -4.166 -4.817 1.00 0.00 C ATOM 446 C HIS B 10 3.011 -3.251 -3.603 1.00 0.00 C ATOM 447 O HIS B 10 3.934 -2.812 -2.916 1.00 0.00 O ATOM 448 CB HIS B 10 3.353 -3.342 -6.118 1.00 0.00 C ATOM 449 CG HIS B 10 4.747 -2.982 -6.564 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.141 -2.830 -7.895 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.818 -2.725 -5.757 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.439 -2.486 -7.854 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.875 -2.417 -6.584 1.00 0.00 N ATOM 0 H HIS B 10 1.830 -5.224 -5.888 1.00 0.00 H new ATOM 0 HA HIS B 10 4.248 -4.641 -4.624 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.865 -3.905 -6.914 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.782 -2.424 -5.981 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.833 -2.757 -4.678 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.050 -2.291 -8.723 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.821 -2.179 -6.286 1.00 0.00 H new ATOM 461 N LEU B 11 1.729 -3.023 -3.293 1.00 0.00 N ATOM 462 CA LEU B 11 1.291 -2.320 -2.085 1.00 0.00 C ATOM 463 C LEU B 11 1.609 -3.085 -0.801 1.00 0.00 C ATOM 464 O LEU B 11 1.922 -2.448 0.195 1.00 0.00 O ATOM 465 CB LEU B 11 -0.226 -2.090 -2.151 1.00 0.00 C ATOM 466 CG LEU B 11 -0.684 -0.956 -3.071 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.215 -1.009 -3.146 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.224 0.411 -2.555 1.00 0.00 C ATOM 0 H LEU B 11 0.956 -3.327 -3.885 1.00 0.00 H new ATOM 0 HA LEU B 11 1.837 -1.377 -2.054 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.701 -3.014 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.588 -1.885 -1.144 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.241 -1.086 -4.059 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.575 -0.212 -3.796 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.526 -1.973 -3.548 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.633 -0.880 -2.148 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.568 1.191 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.641 0.584 -1.563 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.864 0.432 -2.500 1.00 0.00 H new ATOM 480 N VAL B 12 1.550 -4.416 -0.801 1.00 0.00 N ATOM 481 CA VAL B 12 1.743 -5.227 0.414 1.00 0.00 C ATOM 482 C VAL B 12 3.205 -5.153 0.865 1.00 0.00 C ATOM 483 O VAL B 12 3.478 -4.952 2.047 1.00 0.00 O ATOM 484 CB VAL B 12 1.345 -6.710 0.187 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.569 -7.611 1.415 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.122 -6.838 -0.253 1.00 0.00 C ATOM 0 H VAL B 12 1.368 -4.968 -1.639 1.00 0.00 H new ATOM 0 HA VAL B 12 1.094 -4.819 1.188 1.00 0.00 H new ATOM 0 HB VAL B 12 2.010 -7.055 -0.605 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.267 -8.631 1.178 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.624 -7.599 1.688 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.974 -7.242 2.250 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.366 -7.890 -0.403 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.771 -6.421 0.517 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.271 -6.294 -1.186 1.00 0.00 H new ATOM 496 N GLU B 13 4.140 -5.271 -0.085 1.00 0.00 N ATOM 497 CA GLU B 13 5.576 -5.130 0.177 1.00 0.00 C ATOM 498 C GLU B 13 5.976 -3.681 0.515 1.00 0.00 C ATOM 499 O GLU B 13 6.815 -3.471 1.393 1.00 0.00 O ATOM 500 CB GLU B 13 6.408 -5.719 -0.978 1.00 0.00 C ATOM 501 CG GLU B 13 6.145 -5.123 -2.368 1.00 0.00 C ATOM 502 CD GLU B 13 7.097 -5.737 -3.407 1.00 0.00 C ATOM 503 OE1 GLU B 13 8.216 -5.206 -3.595 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 6.735 -6.760 -4.036 1.00 0.00 O ATOM 0 H GLU B 13 3.920 -5.468 -1.061 1.00 0.00 H new ATOM 0 HA GLU B 13 5.802 -5.712 1.070 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.464 -5.588 -0.742 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.222 -6.792 -1.023 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.111 -5.308 -2.660 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.279 -4.042 -2.338 1.00 0.00 H new ATOM 511 N ALA B 14 5.340 -2.672 -0.099 1.00 0.00 N ATOM 512 CA ALA B 14 5.543 -1.267 0.250 1.00 0.00 C ATOM 513 C ALA B 14 5.037 -0.954 1.669 1.00 0.00 C ATOM 514 O ALA B 14 5.766 -0.370 2.474 1.00 0.00 O ATOM 515 CB ALA B 14 4.840 -0.402 -0.800 1.00 0.00 C ATOM 0 H ALA B 14 4.669 -2.813 -0.854 1.00 0.00 H new ATOM 0 HA ALA B 14 6.610 -1.045 0.253 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.980 0.651 -0.557 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.264 -0.607 -1.783 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.775 -0.634 -0.809 1.00 0.00 H new ATOM 521 N LEU B 15 3.816 -1.393 2.002 1.00 0.00 N ATOM 522 CA LEU B 15 3.238 -1.254 3.338 1.00 0.00 C ATOM 523 C LEU B 15 4.103 -1.924 4.400 1.00 0.00 C ATOM 524 O LEU B 15 4.348 -1.322 5.440 1.00 0.00 O ATOM 525 CB LEU B 15 1.806 -1.814 3.385 1.00 0.00 C ATOM 526 CG LEU B 15 0.701 -0.920 2.812 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.621 -1.687 2.862 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.544 0.389 3.589 1.00 0.00 C ATOM 0 H LEU B 15 3.197 -1.860 1.340 1.00 0.00 H new ATOM 0 HA LEU B 15 3.200 -0.187 3.559 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.792 -2.761 2.845 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.561 -2.036 4.424 1.00 0.00 H new ATOM 0 HG LEU B 15 0.976 -0.663 1.789 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.419 -1.064 2.457 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.536 -2.598 2.269 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.852 -1.947 3.895 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.252 0.985 3.141 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.292 0.168 4.626 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.479 0.948 3.553 1.00 0.00 H new ATOM 540 N TYR B 16 4.630 -3.119 4.131 1.00 0.00 N ATOM 541 CA TYR B 16 5.581 -3.787 5.023 1.00 0.00 C ATOM 542 C TYR B 16 6.868 -2.960 5.238 1.00 0.00 C ATOM 543 O TYR B 16 7.326 -2.835 6.376 1.00 0.00 O ATOM 544 CB TYR B 16 5.874 -5.187 4.467 1.00 0.00 C ATOM 545 CG TYR B 16 7.054 -5.857 5.136 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.942 -6.350 6.450 1.00 0.00 C ATOM 547 CD2 TYR B 16 8.293 -5.902 4.470 1.00 0.00 C ATOM 548 CE1 TYR B 16 8.071 -6.885 7.099 1.00 0.00 C ATOM 549 CE2 TYR B 16 9.429 -6.418 5.118 1.00 0.00 C ATOM 550 CZ TYR B 16 9.321 -6.917 6.436 1.00 0.00 C ATOM 551 OH TYR B 16 10.416 -7.420 7.074 1.00 0.00 O ATOM 0 H TYR B 16 4.410 -3.652 3.289 1.00 0.00 H new ATOM 0 HA TYR B 16 5.135 -3.881 6.013 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.990 -5.813 4.591 1.00 0.00 H new ATOM 0 HB3 TYR B 16 6.065 -5.113 3.396 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.990 -6.318 6.960 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.372 -5.538 3.456 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.983 -7.271 8.104 1.00 0.00 H new ATOM 0 HE2 TYR B 16 10.382 -6.433 4.610 1.00 0.00 H new ATOM 0 HH TYR B 16 11.193 -7.370 6.479 1.00 0.00 H new ATOM 561 N LEU B 17 7.420 -2.339 4.185 1.00 0.00 N ATOM 562 CA LEU B 17 8.605 -1.472 4.283 1.00 0.00 C ATOM 563 C LEU B 17 8.324 -0.164 5.046 1.00 0.00 C ATOM 564 O LEU B 17 9.144 0.237 5.872 1.00 0.00 O ATOM 565 CB LEU B 17 9.171 -1.205 2.869 1.00 0.00 C ATOM 566 CG LEU B 17 10.492 -1.944 2.573 1.00 0.00 C ATOM 567 CD1 LEU B 17 10.345 -3.471 2.642 1.00 0.00 C ATOM 568 CD2 LEU B 17 11.009 -1.548 1.182 1.00 0.00 C ATOM 0 H LEU B 17 7.055 -2.424 3.236 1.00 0.00 H new ATOM 0 HA LEU B 17 9.358 -1.996 4.871 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.427 -1.501 2.129 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.331 -0.134 2.749 1.00 0.00 H new ATOM 0 HG LEU B 17 11.202 -1.647 3.345 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.305 -3.939 2.425 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.017 -3.760 3.641 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.608 -3.799 1.909 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.942 -2.073 0.978 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.269 -1.817 0.428 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.183 -0.472 1.151 1.00 0.00 H new ATOM 580 N VAL B 18 7.178 0.480 4.809 1.00 0.00 N ATOM 581 CA VAL B 18 6.767 1.722 5.508 1.00 0.00 C ATOM 582 C VAL B 18 6.447 1.455 6.982 1.00 0.00 C ATOM 583 O VAL B 18 6.970 2.126 7.871 1.00 0.00 O ATOM 584 CB VAL B 18 5.540 2.375 4.827 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.948 3.565 5.606 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.937 2.876 3.437 1.00 0.00 C ATOM 0 H VAL B 18 6.496 0.159 4.122 1.00 0.00 H new ATOM 0 HA VAL B 18 7.611 2.409 5.449 1.00 0.00 H new ATOM 0 HB VAL B 18 4.776 1.599 4.785 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.092 3.966 5.063 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.627 3.231 6.592 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.705 4.341 5.715 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.074 3.336 2.956 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.736 3.612 3.530 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.284 2.037 2.834 1.00 0.00 H new ATOM 596 N CYS B 19 5.575 0.477 7.235 1.00 0.00 N ATOM 597 CA CYS B 19 5.058 0.149 8.571 1.00 0.00 C ATOM 598 C CYS B 19 6.095 -0.552 9.474 1.00 0.00 C ATOM 599 O CYS B 19 6.040 -0.430 10.699 1.00 0.00 O ATOM 600 CB CYS B 19 3.792 -0.697 8.385 1.00 0.00 C ATOM 601 SG CYS B 19 2.721 -0.862 9.834 1.00 0.00 S ATOM 0 H CYS B 19 5.198 -0.124 6.502 1.00 0.00 H new ATOM 0 HA CYS B 19 4.823 1.074 9.097 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.207 -0.264 7.574 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.091 -1.695 8.065 1.00 0.00 H new ATOM 606 N GLY B 20 7.066 -1.256 8.879 1.00 0.00 N ATOM 607 CA GLY B 20 8.284 -1.770 9.523 1.00 0.00 C ATOM 608 C GLY B 20 8.105 -3.071 10.311 1.00 0.00 C ATOM 609 O GLY B 20 8.950 -3.961 10.208 1.00 0.00 O ATOM 0 H GLY B 20 7.023 -1.495 7.888 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.042 -1.930 8.756 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.670 -1.005 10.197 1.00 0.00 H new ATOM 613 N GLU B 21 7.029 -3.188 11.094 1.00 0.00 N ATOM 614 CA GLU B 21 6.753 -4.324 11.985 1.00 0.00 C ATOM 615 C GLU B 21 5.275 -4.743 11.938 1.00 0.00 C ATOM 616 O GLU B 21 4.381 -3.905 11.782 1.00 0.00 O ATOM 617 CB GLU B 21 7.125 -3.969 13.437 1.00 0.00 C ATOM 618 CG GLU B 21 8.633 -3.836 13.702 1.00 0.00 C ATOM 619 CD GLU B 21 9.428 -5.143 13.508 1.00 0.00 C ATOM 620 OE1 GLU B 21 8.858 -6.252 13.641 1.00 0.00 O ATOM 621 OE2 GLU B 21 10.656 -5.066 13.263 1.00 0.00 O1- ATOM 0 H GLU B 21 6.302 -2.474 11.128 1.00 0.00 H new ATOM 0 HA GLU B 21 7.361 -5.159 11.636 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.640 -3.030 13.702 1.00 0.00 H new ATOM 0 HB3 GLU B 21 6.720 -4.735 14.099 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.041 -3.074 13.038 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.781 -3.482 14.722 1.00 0.00 H new ATOM 628 N ARG B 22 5.042 -6.054 12.110 1.00 0.00 N ATOM 629 CA ARG B 22 3.728 -6.724 12.167 1.00 0.00 C ATOM 630 C ARG B 22 2.951 -6.643 10.833 1.00 0.00 C ATOM 631 O ARG B 22 3.403 -6.042 9.853 1.00 0.00 O ATOM 632 CB ARG B 22 2.892 -6.221 13.371 1.00 0.00 C ATOM 633 CG ARG B 22 3.592 -6.298 14.739 1.00 0.00 C ATOM 634 CD ARG B 22 4.011 -7.721 15.133 1.00 0.00 C ATOM 635 NE ARG B 22 4.594 -7.747 16.486 1.00 0.00 N ATOM 636 CZ ARG B 22 5.050 -8.819 17.126 1.00 0.00 C ATOM 637 NH1 ARG B 22 5.023 -10.021 16.587 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 5.547 -8.692 18.338 1.00 0.00 N ATOM 0 H ARG B 22 5.810 -6.716 12.220 1.00 0.00 H new ATOM 0 HA ARG B 22 3.922 -7.785 12.326 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.606 -5.186 13.186 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.971 -6.802 13.420 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.475 -5.659 14.723 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.924 -5.900 15.503 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.145 -8.382 15.094 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.736 -8.102 14.414 1.00 0.00 H new ATOM 0 HE ARG B 22 4.653 -6.856 16.979 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.643 -10.151 15.649 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.382 -10.821 17.107 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.581 -7.774 18.782 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.898 -9.511 18.834 1.00 0.00 H new ATOM 652 N GLY B 23 1.775 -7.280 10.777 1.00 0.00 N ATOM 653 CA GLY B 23 0.907 -7.312 9.593 1.00 0.00 C ATOM 654 C GLY B 23 -0.029 -6.107 9.536 1.00 0.00 C ATOM 655 O GLY B 23 -0.894 -5.943 10.396 1.00 0.00 O ATOM 0 H GLY B 23 1.393 -7.798 11.568 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.522 -7.336 8.693 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.317 -8.229 9.601 1.00 0.00 H new ATOM 659 N HIS B 24 0.120 -5.281 8.502 1.00 0.00 N ATOM 660 CA HIS B 24 -0.868 -4.271 8.095 1.00 0.00 C ATOM 661 C HIS B 24 -2.192 -4.907 7.587 1.00 0.00 C ATOM 662 O HIS B 24 -2.238 -6.096 7.252 1.00 0.00 O ATOM 663 CB HIS B 24 -0.211 -3.351 7.054 1.00 0.00 C ATOM 664 CG HIS B 24 0.272 -4.085 5.833 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.547 -4.586 4.828 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.574 -4.330 5.506 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.282 -5.118 3.917 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.563 -4.997 4.305 1.00 0.00 N ATOM 0 H HIS B 24 0.949 -5.292 7.907 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.163 -3.679 8.961 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -0.927 -2.587 6.751 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.630 -2.834 7.515 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.445 -4.053 6.081 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.037 -5.581 2.995 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.380 -5.339 3.799 1.00 0.00 H new ATOM 676 N PHE B 25 -3.283 -4.128 7.563 1.00 0.00 N ATOM 677 CA PHE B 25 -4.637 -4.659 7.333 1.00 0.00 C ATOM 678 C PHE B 25 -5.023 -4.843 5.852 1.00 0.00 C ATOM 679 O PHE B 25 -5.951 -5.599 5.562 1.00 0.00 O ATOM 680 CB PHE B 25 -5.662 -3.807 8.099 1.00 0.00 C ATOM 681 CG PHE B 25 -5.748 -2.337 7.722 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.419 -1.942 6.548 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.213 -1.357 8.581 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.557 -0.577 6.237 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.364 0.007 8.278 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.045 0.397 7.111 1.00 0.00 C ATOM 0 H PHE B 25 -3.254 -3.118 7.701 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.640 -5.676 7.725 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.647 -4.252 7.958 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.432 -3.872 9.162 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.829 -2.689 5.885 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.685 -1.655 9.475 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.056 -0.278 5.327 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.957 0.756 8.941 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.175 1.445 6.886 1.00 0.00 H new ATOM 696 N TYR B 26 -4.326 -4.202 4.905 1.00 0.00 N ATOM 697 CA TYR B 26 -4.516 -4.452 3.469 1.00 0.00 C ATOM 698 C TYR B 26 -3.768 -5.727 3.029 1.00 0.00 C ATOM 699 O TYR B 26 -2.549 -5.724 2.857 1.00 0.00 O ATOM 700 CB TYR B 26 -4.084 -3.223 2.651 1.00 0.00 C ATOM 701 CG TYR B 26 -4.007 -3.480 1.153 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.171 -3.477 0.358 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.770 -3.805 0.563 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.093 -3.781 -1.017 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.686 -4.126 -0.799 1.00 0.00 C ATOM 706 CZ TYR B 26 -3.846 -4.100 -1.603 1.00 0.00 C ATOM 707 OH TYR B 26 -3.764 -4.399 -2.928 1.00 0.00 O ATOM 0 H TYR B 26 -3.617 -3.498 5.111 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.576 -4.621 3.280 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.786 -2.410 2.835 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.109 -2.888 3.004 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.126 -3.241 0.803 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -1.875 -3.807 1.167 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.987 -3.770 -1.623 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.734 -4.393 -1.233 1.00 0.00 H new ATOM 0 HH TYR B 26 -2.841 -4.639 -3.153 1.00 0.00 H new ATOM 717 N THR B 27 -4.504 -6.819 2.802 1.00 0.00 N ATOM 718 CA THR B 27 -3.971 -8.079 2.257 1.00 0.00 C ATOM 719 C THR B 27 -4.945 -8.593 1.182 1.00 0.00 C ATOM 720 O THR B 27 -6.005 -9.116 1.542 1.00 0.00 O ATOM 721 CB THR B 27 -3.686 -9.102 3.373 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.809 -9.251 4.217 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.491 -8.670 4.239 1.00 0.00 C ATOM 0 H THR B 27 -5.505 -6.857 2.994 1.00 0.00 H new ATOM 0 HA THR B 27 -3.004 -7.909 1.784 1.00 0.00 H new ATOM 0 HB THR B 27 -3.458 -10.048 2.882 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.626 -9.263 3.676 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.317 -9.414 5.016 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.602 -8.583 3.615 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.706 -7.706 4.701 1.00 0.00 H new ATOM 731 N PRO B 28 -4.647 -8.389 -0.120 1.00 0.00 N ATOM 732 CA PRO B 28 -5.584 -8.625 -1.214 1.00 0.00 C ATOM 733 C PRO B 28 -5.727 -10.121 -1.524 1.00 0.00 C ATOM 734 O PRO B 28 -4.814 -10.914 -1.285 1.00 0.00 O ATOM 735 CB PRO B 28 -5.026 -7.837 -2.405 1.00 0.00 C ATOM 736 CG PRO B 28 -3.519 -7.871 -2.166 1.00 0.00 C ATOM 737 CD PRO B 28 -3.419 -7.807 -0.643 1.00 0.00 C ATOM 0 HA PRO B 28 -6.591 -8.295 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.294 -8.299 -3.355 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.408 -6.816 -2.428 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.066 -8.779 -2.564 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.015 -7.029 -2.641 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.548 -8.358 -0.289 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.304 -6.777 -0.305 1.00 0.00 H new