USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 340 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 5 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0.0072) USER MOD Set 1.2: A 19 TYR OH : rot -78:sc= 0.00718 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0613 USER MOD Single : A 9 SER OG : rot -53:sc= 0.0676! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -1.06 F(o=-4!,f=-1.1) USER MOD Single : A 18 ASN :FLIP amide:sc= -3.31 F(o=-6.2!,f=-3.3) USER MOD Single : A 21 ASN : amide:sc= -3.03! C(o=-3!,f=-9.9!) USER MOD Single : B 24 ASN : amide:sc= -0.443 X(o=-0.44,f=-0.36) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : B 26 HIS :FLIP no HD1:sc= -3.83! F(o=-5.2,f=-3.8!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot 180:sc= -0.664 USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.088 2.937 0.674 1.00 0.00 N ATOM 11 CA ILE A 2 -4.671 3.079 0.247 1.00 0.00 C ATOM 12 C ILE A 2 -4.564 4.190 -0.792 1.00 0.00 C ATOM 13 O ILE A 2 -3.531 4.807 -0.960 1.00 0.00 O ATOM 14 CB ILE A 2 -4.207 1.765 -0.379 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.738 1.891 -0.798 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.069 1.450 -1.605 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.168 0.518 -1.192 1.00 0.00 C ATOM 0 HA ILE A 2 -4.050 3.322 1.109 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.307 0.959 0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.651 2.581 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.155 2.311 0.022 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.738 0.512 -2.052 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.112 1.359 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.971 2.254 -2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.124 0.628 -1.486 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.236 -0.161 -0.342 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.740 0.113 -2.027 1.00 0.00 H new ATOM 29 N VAL A 3 -5.626 4.437 -1.495 1.00 0.00 N ATOM 30 CA VAL A 3 -5.611 5.491 -2.537 1.00 0.00 C ATOM 31 C VAL A 3 -5.314 6.842 -1.902 1.00 0.00 C ATOM 32 O VAL A 3 -4.616 7.666 -2.457 1.00 0.00 O ATOM 33 CB VAL A 3 -6.984 5.537 -3.191 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.902 6.356 -4.468 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.434 4.114 -3.517 1.00 0.00 C ATOM 0 H VAL A 3 -6.515 3.948 -1.391 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.842 5.269 -3.277 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.703 5.996 -2.513 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.883 6.392 -4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.576 7.369 -4.230 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.187 5.896 -5.150 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.418 4.142 -3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.720 3.654 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.486 3.530 -2.598 1.00 0.00 H new ATOM 45 N GLU A 4 -5.855 7.078 -0.749 1.00 0.00 N ATOM 46 CA GLU A 4 -5.626 8.385 -0.075 1.00 0.00 C ATOM 47 C GLU A 4 -4.248 8.395 0.594 1.00 0.00 C ATOM 48 O GLU A 4 -3.704 9.436 0.898 1.00 0.00 O ATOM 49 CB GLU A 4 -6.713 8.609 0.980 1.00 0.00 C ATOM 50 CG GLU A 4 -8.073 8.204 0.405 1.00 0.00 C ATOM 51 CD GLU A 4 -9.190 8.764 1.289 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.080 9.403 0.752 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.136 8.545 2.488 1.00 0.00 O ATOM 0 H GLU A 4 -6.448 6.424 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.665 9.184 -0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.495 8.023 1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.731 9.656 1.282 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.176 8.582 -0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.148 7.118 0.351 1.00 0.00 H new ATOM 60 N GLN A 5 -3.684 7.245 0.842 1.00 0.00 N ATOM 61 CA GLN A 5 -2.347 7.195 1.507 1.00 0.00 C ATOM 62 C GLN A 5 -1.222 7.196 0.464 1.00 0.00 C ATOM 63 O GLN A 5 -0.122 7.632 0.738 1.00 0.00 O ATOM 64 CB GLN A 5 -2.254 5.919 2.347 1.00 0.00 C ATOM 65 CG GLN A 5 -3.438 5.860 3.315 1.00 0.00 C ATOM 66 CD GLN A 5 -3.319 4.615 4.194 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.295 3.823 4.043 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -4.167 4.361 5.027 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.089 6.337 0.614 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.236 8.075 2.141 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.256 5.043 1.699 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.316 5.903 2.901 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.458 6.756 3.936 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.375 5.837 2.759 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.968 4.981 5.145 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.077 3.528 5.608 1.00 0.00 H new ATOM 77 N CYS A 6 -1.474 6.691 -0.721 1.00 0.00 N ATOM 78 CA CYS A 6 -0.408 6.640 -1.766 1.00 0.00 C ATOM 79 C CYS A 6 -0.613 7.739 -2.818 1.00 0.00 C ATOM 80 O CYS A 6 0.337 8.224 -3.400 1.00 0.00 O ATOM 81 CB CYS A 6 -0.483 5.279 -2.452 1.00 0.00 C ATOM 82 SG CYS A 6 0.179 3.984 -1.371 1.00 0.00 S ATOM 0 H CYS A 6 -2.376 6.311 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 6 0.563 6.794 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.517 5.052 -2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.080 5.304 -3.385 1.00 0.00 H new ATOM 87 N CYS A 7 -1.831 8.131 -3.080 1.00 0.00 N ATOM 88 CA CYS A 7 -2.070 9.191 -4.113 1.00 0.00 C ATOM 89 C CYS A 7 -2.135 10.561 -3.442 1.00 0.00 C ATOM 90 O CYS A 7 -1.306 11.417 -3.681 1.00 0.00 O ATOM 91 CB CYS A 7 -3.390 8.905 -4.838 1.00 0.00 C ATOM 92 SG CYS A 7 -3.475 9.847 -6.392 1.00 0.00 S ATOM 0 H CYS A 7 -2.670 7.768 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.252 9.187 -4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.474 7.838 -5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.230 9.172 -4.197 1.00 0.00 H new ATOM 97 N THR A 8 -3.101 10.777 -2.600 1.00 0.00 N ATOM 98 CA THR A 8 -3.202 12.083 -1.916 1.00 0.00 C ATOM 99 C THR A 8 -1.954 12.278 -1.073 1.00 0.00 C ATOM 100 O THR A 8 -1.710 13.333 -0.523 1.00 0.00 O ATOM 101 CB THR A 8 -4.423 12.068 -0.999 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.531 11.508 -1.692 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.750 13.488 -0.572 1.00 0.00 C ATOM 0 H THR A 8 -3.826 10.101 -2.358 1.00 0.00 H new ATOM 0 HA THR A 8 -3.297 12.888 -2.645 1.00 0.00 H new ATOM 0 HB THR A 8 -4.210 11.465 -0.116 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.314 11.497 -1.103 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.621 13.480 0.083 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.899 13.913 -0.039 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.964 14.093 -1.453 1.00 0.00 H new ATOM 111 N SER A 9 -1.177 11.245 -0.943 1.00 0.00 N ATOM 112 CA SER A 9 0.038 11.340 -0.108 1.00 0.00 C ATOM 113 C SER A 9 0.980 10.180 -0.448 1.00 0.00 C ATOM 114 O SER A 9 0.587 9.211 -1.059 1.00 0.00 O ATOM 115 CB SER A 9 -0.398 11.255 1.354 1.00 0.00 C ATOM 116 OG SER A 9 -1.660 11.892 1.501 1.00 0.00 O ATOM 0 H SER A 9 -1.334 10.338 -1.382 1.00 0.00 H new ATOM 0 HA SER A 9 0.565 12.277 -0.289 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.464 10.213 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.342 11.734 1.995 1.00 0.00 H new ATOM 0 HG SER A 9 -1.612 12.800 1.136 1.00 0.00 H new ATOM 122 N ILE A 10 2.217 10.270 -0.052 1.00 0.00 N ATOM 123 CA ILE A 10 3.180 9.170 -0.350 1.00 0.00 C ATOM 124 C ILE A 10 3.071 8.102 0.740 1.00 0.00 C ATOM 125 O ILE A 10 2.899 8.411 1.903 1.00 0.00 O ATOM 126 CB ILE A 10 4.596 9.749 -0.377 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.671 10.848 -1.436 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.608 8.654 -0.726 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.935 11.679 -1.224 1.00 0.00 C ATOM 0 H ILE A 10 2.606 11.058 0.466 1.00 0.00 H new ATOM 0 HA ILE A 10 2.954 8.719 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 10 4.831 10.156 0.606 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.677 10.407 -2.433 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.790 11.486 -1.375 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.612 9.078 -0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.560 7.863 0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.373 8.241 -1.707 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.987 12.462 -1.980 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.910 12.132 -0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.811 11.036 -1.307 1.00 0.00 H new ATOM 141 N CYS A 11 3.159 6.846 0.371 1.00 0.00 N ATOM 142 CA CYS A 11 3.048 5.740 1.378 1.00 0.00 C ATOM 143 C CYS A 11 4.399 5.035 1.535 1.00 0.00 C ATOM 144 O CYS A 11 5.260 5.112 0.681 1.00 0.00 O ATOM 145 CB CYS A 11 1.996 4.726 0.901 1.00 0.00 C ATOM 146 SG CYS A 11 2.046 4.593 -0.901 1.00 0.00 S ATOM 0 H CYS A 11 3.304 6.537 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 11 2.751 6.158 2.340 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.186 3.752 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.003 5.039 1.224 1.00 0.00 H new ATOM 151 N SER A 12 4.577 4.335 2.628 1.00 0.00 N ATOM 152 CA SER A 12 5.855 3.599 2.869 1.00 0.00 C ATOM 153 C SER A 12 5.629 2.112 2.603 1.00 0.00 C ATOM 154 O SER A 12 4.552 1.590 2.816 1.00 0.00 O ATOM 155 CB SER A 12 6.288 3.792 4.322 1.00 0.00 C ATOM 156 OG SER A 12 6.724 5.132 4.507 1.00 0.00 O ATOM 0 H SER A 12 3.884 4.242 3.370 1.00 0.00 H new ATOM 0 HA SER A 12 6.631 3.981 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.458 3.571 4.993 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.092 3.098 4.570 1.00 0.00 H new ATOM 0 HG SER A 12 7.001 5.260 5.438 1.00 0.00 H new ATOM 162 N LEU A 13 6.635 1.430 2.132 1.00 0.00 N ATOM 163 CA LEU A 13 6.501 -0.020 1.839 1.00 0.00 C ATOM 164 C LEU A 13 5.747 -0.722 2.972 1.00 0.00 C ATOM 165 O LEU A 13 4.996 -1.643 2.746 1.00 0.00 O ATOM 166 CB LEU A 13 7.918 -0.611 1.706 1.00 0.00 C ATOM 167 CG LEU A 13 7.949 -1.744 0.670 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.609 -1.200 -0.735 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.351 -2.366 0.671 1.00 0.00 C ATOM 0 H LEU A 13 7.556 1.823 1.936 1.00 0.00 H new ATOM 0 HA LEU A 13 5.940 -0.166 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.616 0.173 1.413 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.250 -0.989 2.673 1.00 0.00 H new ATOM 0 HG LEU A 13 7.206 -2.499 0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.635 -2.016 -1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.613 -0.758 -0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.339 -0.441 -1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.391 -3.174 -0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.087 -1.605 0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.573 -2.762 1.662 1.00 0.00 H new ATOM 181 N TYR A 14 5.936 -0.301 4.187 1.00 0.00 N ATOM 182 CA TYR A 14 5.216 -0.976 5.302 1.00 0.00 C ATOM 183 C TYR A 14 3.711 -0.775 5.103 1.00 0.00 C ATOM 184 O TYR A 14 2.912 -1.640 5.400 1.00 0.00 O ATOM 185 CB TYR A 14 5.701 -0.404 6.657 1.00 0.00 C ATOM 186 CG TYR A 14 4.622 0.419 7.334 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.730 1.806 7.384 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.525 -0.219 7.915 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.740 2.566 8.020 1.00 0.00 C ATOM 190 CE2 TYR A 14 2.532 0.533 8.549 1.00 0.00 C ATOM 191 CZ TYR A 14 2.640 1.927 8.604 1.00 0.00 C ATOM 192 OH TYR A 14 1.662 2.671 9.232 1.00 0.00 O ATOM 0 H TYR A 14 6.548 0.469 4.457 1.00 0.00 H new ATOM 0 HA TYR A 14 5.425 -2.046 5.306 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.000 -1.222 7.312 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.584 0.214 6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.579 2.297 6.932 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.443 -1.295 7.875 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.825 3.642 8.060 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.682 0.039 8.996 1.00 0.00 H new ATOM 0 HH TYR A 14 0.970 2.072 9.582 1.00 0.00 H new ATOM 202 N GLN A 15 3.324 0.361 4.597 1.00 0.00 N ATOM 203 CA GLN A 15 1.884 0.613 4.375 1.00 0.00 C ATOM 204 C GLN A 15 1.460 -0.126 3.112 1.00 0.00 C ATOM 205 O GLN A 15 0.320 -0.494 2.949 1.00 0.00 O ATOM 206 CB GLN A 15 1.640 2.111 4.185 1.00 0.00 C ATOM 207 CG GLN A 15 2.305 2.899 5.311 1.00 0.00 C ATOM 208 CD GLN A 15 2.168 4.391 5.022 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.572 4.771 3.927 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 2.606 5.218 5.798 1.00 0.00 N flip ATOM 0 H GLN A 15 3.947 1.123 4.329 1.00 0.00 H new ATOM 0 HA GLN A 15 1.310 0.266 5.235 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.037 2.433 3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.569 2.314 4.172 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.839 2.656 6.266 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.357 2.626 5.391 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.072 4.918 6.654 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.508 6.212 5.593 1.00 0.00 H new ATOM 219 N LEU A 16 2.380 -0.341 2.212 1.00 0.00 N ATOM 220 CA LEU A 16 2.049 -1.054 0.956 1.00 0.00 C ATOM 221 C LEU A 16 1.988 -2.557 1.239 1.00 0.00 C ATOM 222 O LEU A 16 1.050 -3.234 0.865 1.00 0.00 O ATOM 223 CB LEU A 16 3.146 -0.739 -0.081 1.00 0.00 C ATOM 224 CG LEU A 16 2.557 -0.624 -1.498 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.525 0.515 -1.557 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.687 -0.367 -2.518 1.00 0.00 C ATOM 0 H LEU A 16 3.354 -0.049 2.298 1.00 0.00 H new ATOM 0 HA LEU A 16 1.082 -0.734 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.644 0.193 0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.904 -1.522 -0.062 1.00 0.00 H new ATOM 0 HG LEU A 16 2.058 -1.560 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.117 0.584 -2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.719 0.312 -0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.007 1.457 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.263 -0.287 -3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.200 0.561 -2.266 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.397 -1.194 -2.490 1.00 0.00 H new ATOM 238 N GLU A 17 2.974 -3.078 1.911 1.00 0.00 N ATOM 239 CA GLU A 17 2.962 -4.532 2.234 1.00 0.00 C ATOM 240 C GLU A 17 1.755 -4.805 3.122 1.00 0.00 C ATOM 241 O GLU A 17 1.281 -5.917 3.243 1.00 0.00 O ATOM 242 CB GLU A 17 4.236 -4.901 3.003 1.00 0.00 C ATOM 243 CG GLU A 17 5.474 -4.559 2.165 1.00 0.00 C ATOM 244 CD GLU A 17 6.691 -4.389 3.081 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.544 -3.766 4.119 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.748 -4.885 2.727 1.00 0.00 O ATOM 0 H GLU A 17 3.786 -2.563 2.250 1.00 0.00 H new ATOM 0 HA GLU A 17 2.913 -5.120 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.268 -4.362 3.950 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.231 -5.965 3.242 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.662 -5.349 1.438 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.301 -3.642 1.601 1.00 0.00 H new ATOM 253 N ASN A 18 1.276 -3.777 3.754 1.00 0.00 N ATOM 254 CA ASN A 18 0.111 -3.909 4.668 1.00 0.00 C ATOM 255 C ASN A 18 -1.148 -4.308 3.870 1.00 0.00 C ATOM 256 O ASN A 18 -1.979 -5.051 4.355 1.00 0.00 O ATOM 257 CB ASN A 18 -0.077 -2.550 5.379 1.00 0.00 C ATOM 258 CG ASN A 18 0.460 -2.599 6.802 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.150 -1.595 7.251 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 0.249 -3.561 7.514 1.00 0.00 N flip ATOM 0 H ASN A 18 1.649 -2.831 3.675 1.00 0.00 H new ATOM 0 HA ASN A 18 0.281 -4.691 5.408 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.437 -1.769 4.819 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.135 -2.287 5.395 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.293 -4.349 7.159 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.614 -3.581 8.466 1.00 0.00 H new ATOM 267 N TYR A 19 -1.299 -3.842 2.652 1.00 0.00 N ATOM 268 CA TYR A 19 -2.508 -4.230 1.855 1.00 0.00 C ATOM 269 C TYR A 19 -2.244 -5.567 1.169 1.00 0.00 C ATOM 270 O TYR A 19 -3.066 -6.079 0.436 1.00 0.00 O ATOM 271 CB TYR A 19 -2.808 -3.162 0.808 1.00 0.00 C ATOM 272 CG TYR A 19 -3.319 -1.926 1.507 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.670 -1.818 1.863 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.434 -0.894 1.807 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.130 -0.669 2.523 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.889 0.255 2.463 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.238 0.368 2.823 1.00 0.00 C ATOM 278 OH TYR A 19 -4.687 1.500 3.473 1.00 0.00 O ATOM 0 H TYR A 19 -0.646 -3.217 2.179 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.368 -4.321 2.519 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.908 -2.929 0.238 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.549 -3.528 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.356 -2.619 1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.393 -0.981 1.533 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.171 -0.584 2.799 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.200 1.055 2.692 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.156 2.078 2.836 1.00 0.00 H new ATOM 288 N CYS A 20 -1.093 -6.132 1.408 1.00 0.00 N ATOM 289 CA CYS A 20 -0.736 -7.442 0.793 1.00 0.00 C ATOM 290 C CYS A 20 -0.725 -8.518 1.878 1.00 0.00 C ATOM 291 O CYS A 20 -0.378 -8.267 3.015 1.00 0.00 O ATOM 292 CB CYS A 20 0.648 -7.329 0.170 1.00 0.00 C ATOM 293 SG CYS A 20 1.284 -8.980 -0.207 1.00 0.00 S ATOM 0 H CYS A 20 -0.374 -5.735 2.013 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.463 -7.710 0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.600 -6.731 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.324 -6.816 0.854 1.00 0.00 H new ATOM 298 N ASN A 21 -1.105 -9.717 1.534 1.00 0.00 N ATOM 299 CA ASN A 21 -1.124 -10.818 2.533 1.00 0.00 C ATOM 300 C ASN A 21 0.235 -11.526 2.533 1.00 0.00 C ATOM 301 O ASN A 21 0.362 -12.521 1.839 1.00 0.00 O ATOM 302 CB ASN A 21 -2.227 -11.806 2.149 1.00 0.00 C ATOM 303 CG ASN A 21 -2.275 -11.956 0.631 1.00 0.00 C ATOM 304 OD1 ASN A 21 -1.272 -11.804 -0.038 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.405 -12.253 0.056 1.00 0.00 N ATOM 306 OXT ASN A 21 1.124 -11.061 3.227 1.00 0.00 O ATOM 0 H ASN A 21 -1.405 -9.982 0.596 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.317 -10.421 3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.040 -12.774 2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.190 -11.454 2.520 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.449 -12.358 -0.958 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.246 -12.380 0.619 1.00 0.00 H new ATOM 314 N PHE B 22 12.266 1.658 -0.939 1.00 0.00 N ATOM 315 CA PHE B 22 11.303 2.064 -2.002 1.00 0.00 C ATOM 316 C PHE B 22 11.280 3.592 -2.100 1.00 0.00 C ATOM 317 O PHE B 22 11.329 4.288 -1.105 1.00 0.00 O ATOM 318 CB PHE B 22 9.904 1.537 -1.646 1.00 0.00 C ATOM 319 CG PHE B 22 9.066 1.389 -2.898 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.166 2.398 -3.270 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.189 0.238 -3.685 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.392 2.253 -4.428 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.415 0.095 -4.843 1.00 0.00 C ATOM 324 CZ PHE B 22 7.517 1.102 -5.214 1.00 0.00 C ATOM 0 HA PHE B 22 11.607 1.647 -2.962 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.988 0.575 -1.140 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.416 2.221 -0.952 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.070 3.287 -2.664 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.881 -0.540 -3.399 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.698 3.030 -4.715 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.511 -0.793 -5.450 1.00 0.00 H new ATOM 0 HZ PHE B 22 6.920 0.991 -6.107 1.00 0.00 H new ATOM 336 N VAL B 23 11.209 4.120 -3.290 1.00 0.00 N ATOM 337 CA VAL B 23 11.188 5.602 -3.443 1.00 0.00 C ATOM 338 C VAL B 23 9.931 6.173 -2.788 1.00 0.00 C ATOM 339 O VAL B 23 8.938 5.492 -2.627 1.00 0.00 O ATOM 340 CB VAL B 23 11.187 5.970 -4.929 1.00 0.00 C ATOM 341 CG1 VAL B 23 9.862 5.535 -5.565 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.344 7.486 -5.072 1.00 0.00 C ATOM 0 H VAL B 23 11.165 3.591 -4.161 1.00 0.00 H new ATOM 0 HA VAL B 23 12.073 6.018 -2.962 1.00 0.00 H new ATOM 0 HB VAL B 23 12.012 5.465 -5.430 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.863 5.798 -6.623 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.744 4.457 -5.459 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.035 6.041 -5.066 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.344 7.754 -6.129 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.515 7.986 -4.571 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.285 7.799 -4.619 1.00 0.00 H new ATOM 352 N ASN B 24 9.966 7.429 -2.429 1.00 0.00 N ATOM 353 CA ASN B 24 8.776 8.081 -1.801 1.00 0.00 C ATOM 354 C ASN B 24 8.104 8.968 -2.855 1.00 0.00 C ATOM 355 O ASN B 24 8.460 10.116 -3.029 1.00 0.00 O ATOM 356 CB ASN B 24 9.219 8.938 -0.588 1.00 0.00 C ATOM 357 CG ASN B 24 10.745 9.084 -0.570 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.275 10.090 -0.998 1.00 0.00 O ATOM 359 ND2 ASN B 24 11.475 8.116 -0.089 1.00 0.00 N ATOM 0 H ASN B 24 10.776 8.038 -2.545 1.00 0.00 H new ATOM 0 HA ASN B 24 8.076 7.324 -1.447 1.00 0.00 H new ATOM 0 HB2 ASN B 24 8.753 9.922 -0.640 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.880 8.473 0.338 1.00 0.00 H new ATOM 0 HD21 ASN B 24 12.491 8.203 -0.072 1.00 0.00 H new ATOM 0 HD22 ASN B 24 11.030 7.272 0.270 1.00 0.00 H new ATOM 366 N GLN B 25 7.140 8.438 -3.563 1.00 0.00 N ATOM 367 CA GLN B 25 6.442 9.240 -4.617 1.00 0.00 C ATOM 368 C GLN B 25 4.936 8.987 -4.548 1.00 0.00 C ATOM 369 O GLN B 25 4.490 7.893 -4.267 1.00 0.00 O ATOM 370 CB GLN B 25 6.970 8.824 -5.995 1.00 0.00 C ATOM 371 CG GLN B 25 6.384 9.731 -7.084 1.00 0.00 C ATOM 372 CD GLN B 25 6.566 9.063 -8.437 1.00 0.00 C ATOM 373 OE1 GLN B 25 7.611 8.319 -8.627 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 5.753 9.220 -9.327 1.00 0.00 N flip ATOM 0 H GLN B 25 6.804 7.481 -3.457 1.00 0.00 H new ATOM 0 HA GLN B 25 6.632 10.301 -4.454 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.058 8.884 -6.009 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.706 7.786 -6.195 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.326 9.913 -6.893 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.881 10.701 -7.073 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.933 9.806 -9.171 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.891 8.765 -10.230 1.00 0.00 H new ATOM 383 N HIS B 26 4.147 10.000 -4.805 1.00 0.00 N ATOM 384 CA HIS B 26 2.674 9.822 -4.758 1.00 0.00 C ATOM 385 C HIS B 26 2.239 8.934 -5.923 1.00 0.00 C ATOM 386 O HIS B 26 2.278 9.337 -7.069 1.00 0.00 O ATOM 387 CB HIS B 26 1.987 11.184 -4.898 1.00 0.00 C ATOM 388 CG HIS B 26 2.508 12.144 -3.864 1.00 0.00 C ATOM 389 ND1 HIS B 26 3.749 12.696 -3.665 1.00 0.00 N flip ATOM 390 CD2 HIS B 26 1.694 12.674 -2.871 1.00 0.00 C flip ATOM 391 CE1 HIS B 26 3.705 13.554 -2.571 1.00 0.00 C flip ATOM 392 NE2 HIS B 26 2.448 13.505 -2.127 1.00 0.00 N flip ATOM 0 H HIS B 26 4.464 10.939 -5.045 1.00 0.00 H new ATOM 0 HA HIS B 26 2.396 9.363 -3.809 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.161 11.585 -5.896 1.00 0.00 H new ATOM 0 HB3 HIS B 26 0.909 11.068 -4.785 1.00 0.00 H new ATOM 0 HD2 HIS B 26 0.646 12.459 -2.723 1.00 0.00 H new ATOM 0 HE1 HIS B 26 4.518 14.138 -2.166 1.00 0.00 H new ATOM 0 HE2 HIS B 26 2.102 14.031 -1.325 1.00 0.00 H new ATOM 401 N LEU B 27 1.826 7.729 -5.646 1.00 0.00 N ATOM 402 CA LEU B 27 1.391 6.816 -6.736 1.00 0.00 C ATOM 403 C LEU B 27 -0.109 6.974 -6.972 1.00 0.00 C ATOM 404 O LEU B 27 -0.868 7.254 -6.066 1.00 0.00 O ATOM 405 CB LEU B 27 1.662 5.371 -6.334 1.00 0.00 C ATOM 406 CG LEU B 27 3.100 5.214 -5.813 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.214 3.919 -5.010 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.068 5.158 -6.993 1.00 0.00 C ATOM 0 H LEU B 27 1.771 7.336 -4.706 1.00 0.00 H new ATOM 0 HA LEU B 27 1.942 7.064 -7.643 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.955 5.064 -5.564 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.506 4.714 -7.190 1.00 0.00 H new ATOM 0 HG LEU B 27 3.346 6.064 -5.176 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.234 3.808 -4.641 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.524 3.952 -4.167 1.00 0.00 H new ATOM 0 HD13 LEU B 27 2.965 3.072 -5.649 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.087 5.047 -6.623 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.818 4.308 -7.629 1.00 0.00 H new ATOM 0 HD23 LEU B 27 3.991 6.079 -7.571 1.00 0.00 H new ATOM 420 N CYS B 28 -0.537 6.768 -8.180 1.00 0.00 N ATOM 421 CA CYS B 28 -1.983 6.879 -8.505 1.00 0.00 C ATOM 422 C CYS B 28 -2.264 6.037 -9.749 1.00 0.00 C ATOM 423 O CYS B 28 -1.382 5.391 -10.279 1.00 0.00 O ATOM 424 CB CYS B 28 -2.337 8.341 -8.784 1.00 0.00 C ATOM 425 SG CYS B 28 -1.785 9.379 -7.405 1.00 0.00 S ATOM 0 H CYS B 28 0.061 6.524 -8.969 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.583 6.524 -7.668 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.865 8.669 -9.710 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.413 8.444 -8.921 1.00 0.00 H new ATOM 430 N GLY B 29 -3.477 6.030 -10.225 1.00 0.00 N ATOM 431 CA GLY B 29 -3.783 5.216 -11.435 1.00 0.00 C ATOM 432 C GLY B 29 -3.297 3.786 -11.212 1.00 0.00 C ATOM 433 O GLY B 29 -3.340 3.270 -10.112 1.00 0.00 O ATOM 0 H GLY B 29 -4.264 6.547 -9.833 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.855 5.222 -11.631 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.296 5.646 -12.310 1.00 0.00 H new ATOM 437 N SER B 30 -2.837 3.140 -12.243 1.00 0.00 N ATOM 438 CA SER B 30 -2.351 1.741 -12.083 1.00 0.00 C ATOM 439 C SER B 30 -0.970 1.744 -11.416 1.00 0.00 C ATOM 440 O SER B 30 -0.545 0.754 -10.858 1.00 0.00 O ATOM 441 CB SER B 30 -2.266 1.062 -13.451 1.00 0.00 C ATOM 442 OG SER B 30 -3.373 1.468 -14.244 1.00 0.00 O ATOM 0 H SER B 30 -2.776 3.517 -13.189 1.00 0.00 H new ATOM 0 HA SER B 30 -3.050 1.189 -11.454 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.332 1.329 -13.945 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.266 -0.022 -13.333 1.00 0.00 H new ATOM 0 HG SER B 30 -3.322 1.037 -15.122 1.00 0.00 H new ATOM 448 N ASP B 31 -0.269 2.850 -11.458 1.00 0.00 N ATOM 449 CA ASP B 31 1.080 2.905 -10.809 1.00 0.00 C ATOM 450 C ASP B 31 0.972 2.311 -9.407 1.00 0.00 C ATOM 451 O ASP B 31 1.596 1.320 -9.081 1.00 0.00 O ATOM 452 CB ASP B 31 1.542 4.362 -10.701 1.00 0.00 C ATOM 453 CG ASP B 31 1.444 5.033 -12.072 1.00 0.00 C ATOM 454 OD1 ASP B 31 0.916 6.131 -12.136 1.00 0.00 O ATOM 455 OD2 ASP B 31 1.898 4.437 -13.034 1.00 0.00 O ATOM 0 H ASP B 31 -0.569 3.713 -11.911 1.00 0.00 H new ATOM 0 HA ASP B 31 1.798 2.342 -11.405 1.00 0.00 H new ATOM 0 HB2 ASP B 31 0.926 4.897 -9.978 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.569 4.403 -10.337 1.00 0.00 H new ATOM 460 N LEU B 32 0.158 2.907 -8.587 1.00 0.00 N ATOM 461 CA LEU B 32 -0.046 2.399 -7.204 1.00 0.00 C ATOM 462 C LEU B 32 -0.274 0.889 -7.257 1.00 0.00 C ATOM 463 O LEU B 32 0.438 0.122 -6.641 1.00 0.00 O ATOM 464 CB LEU B 32 -1.278 3.103 -6.638 1.00 0.00 C ATOM 465 CG LEU B 32 -1.731 2.460 -5.328 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.568 2.422 -4.320 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.887 3.294 -4.775 1.00 0.00 C ATOM 0 H LEU B 32 -0.384 3.739 -8.820 1.00 0.00 H new ATOM 0 HA LEU B 32 0.822 2.596 -6.574 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -1.053 4.156 -6.470 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.089 3.063 -7.365 1.00 0.00 H new ATOM 0 HG LEU B 32 -2.054 1.433 -5.501 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.906 1.961 -3.392 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.255 1.840 -4.735 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.228 3.438 -4.118 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.233 2.859 -3.837 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.547 4.315 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.706 3.304 -5.495 1.00 0.00 H new ATOM 479 N VAL B 33 -1.254 0.454 -8.001 1.00 0.00 N ATOM 480 CA VAL B 33 -1.513 -1.008 -8.102 1.00 0.00 C ATOM 481 C VAL B 33 -0.216 -1.714 -8.445 1.00 0.00 C ATOM 482 O VAL B 33 0.246 -2.582 -7.733 1.00 0.00 O ATOM 483 CB VAL B 33 -2.510 -1.284 -9.229 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.499 -2.784 -9.576 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.903 -0.868 -8.779 1.00 0.00 C ATOM 0 H VAL B 33 -1.884 1.047 -8.541 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.914 -1.365 -7.153 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.229 -0.713 -10.114 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.210 -2.977 -10.379 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.500 -3.075 -9.899 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.779 -3.363 -8.696 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.617 -1.063 -9.579 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.185 -1.438 -7.894 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.906 0.196 -8.541 1.00 0.00 H new ATOM 495 N GLU B 34 0.347 -1.354 -9.564 1.00 0.00 N ATOM 496 CA GLU B 34 1.601 -1.991 -10.026 1.00 0.00 C ATOM 497 C GLU B 34 2.534 -2.172 -8.828 1.00 0.00 C ATOM 498 O GLU B 34 3.186 -3.184 -8.680 1.00 0.00 O ATOM 499 CB GLU B 34 2.245 -1.092 -11.102 1.00 0.00 C ATOM 500 CG GLU B 34 2.334 -1.829 -12.445 1.00 0.00 C ATOM 501 CD GLU B 34 2.934 -0.899 -13.500 1.00 0.00 C ATOM 502 OE1 GLU B 34 2.296 0.091 -13.820 1.00 0.00 O ATOM 503 OE2 GLU B 34 4.022 -1.190 -13.968 1.00 0.00 O ATOM 0 H GLU B 34 -0.019 -0.632 -10.185 1.00 0.00 H new ATOM 0 HA GLU B 34 1.403 -2.970 -10.462 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.658 -0.181 -11.220 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.242 -0.790 -10.781 1.00 0.00 H new ATOM 0 HG2 GLU B 34 2.949 -2.723 -12.341 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.343 -2.159 -12.757 1.00 0.00 H new ATOM 510 N ALA B 35 2.571 -1.202 -7.958 1.00 0.00 N ATOM 511 CA ALA B 35 3.429 -1.325 -6.758 1.00 0.00 C ATOM 512 C ALA B 35 2.973 -2.550 -5.973 1.00 0.00 C ATOM 513 O ALA B 35 3.719 -3.477 -5.784 1.00 0.00 O ATOM 514 CB ALA B 35 3.298 -0.062 -5.904 1.00 0.00 C ATOM 0 H ALA B 35 2.043 -0.332 -8.030 1.00 0.00 H new ATOM 0 HA ALA B 35 4.475 -1.439 -7.043 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.930 -0.153 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.611 0.805 -6.486 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.260 0.063 -5.596 1.00 0.00 H new ATOM 520 N LEU B 36 1.748 -2.588 -5.535 1.00 0.00 N ATOM 521 CA LEU B 36 1.289 -3.796 -4.793 1.00 0.00 C ATOM 522 C LEU B 36 1.604 -5.022 -5.644 1.00 0.00 C ATOM 523 O LEU B 36 2.131 -6.007 -5.169 1.00 0.00 O ATOM 524 CB LEU B 36 -0.220 -3.742 -4.552 1.00 0.00 C ATOM 525 CG LEU B 36 -0.581 -2.532 -3.671 1.00 0.00 C ATOM 526 CD1 LEU B 36 -2.050 -2.164 -3.878 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.380 -2.878 -2.191 1.00 0.00 C ATOM 0 H LEU B 36 1.054 -1.850 -5.654 1.00 0.00 H new ATOM 0 HA LEU B 36 1.796 -3.841 -3.829 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.745 -3.675 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.551 -4.662 -4.070 1.00 0.00 H new ATOM 0 HG LEU B 36 0.063 -1.698 -3.950 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.302 -1.307 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.218 -1.911 -4.925 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.679 -3.011 -3.604 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.638 -2.015 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.021 -3.718 -1.924 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.662 -3.147 -2.019 1.00 0.00 H new ATOM 539 N TYR B 37 1.303 -4.954 -6.910 1.00 0.00 N ATOM 540 CA TYR B 37 1.605 -6.099 -7.802 1.00 0.00 C ATOM 541 C TYR B 37 3.101 -6.393 -7.688 1.00 0.00 C ATOM 542 O TYR B 37 3.556 -7.500 -7.897 1.00 0.00 O ATOM 543 CB TYR B 37 1.246 -5.716 -9.239 1.00 0.00 C ATOM 544 CG TYR B 37 1.297 -6.940 -10.121 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.176 -7.770 -10.232 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.467 -7.243 -10.828 1.00 0.00 C ATOM 547 CE1 TYR B 37 0.224 -8.905 -11.051 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.515 -8.378 -11.647 1.00 0.00 C ATOM 549 CZ TYR B 37 1.394 -9.208 -11.759 1.00 0.00 C ATOM 550 OH TYR B 37 1.441 -10.327 -12.566 1.00 0.00 O ATOM 0 H TYR B 37 0.861 -4.154 -7.363 1.00 0.00 H new ATOM 0 HA TYR B 37 1.031 -6.982 -7.522 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.250 -5.275 -9.270 1.00 0.00 H new ATOM 0 HB3 TYR B 37 1.940 -4.961 -9.608 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.726 -7.535 -9.686 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.332 -6.602 -10.742 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.641 -9.546 -11.137 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.417 -8.613 -12.192 1.00 0.00 H new ATOM 0 HH TYR B 37 2.324 -10.391 -12.986 1.00 0.00 H new ATOM 560 N LEU B 38 3.861 -5.390 -7.340 1.00 0.00 N ATOM 561 CA LEU B 38 5.329 -5.550 -7.179 1.00 0.00 C ATOM 562 C LEU B 38 5.614 -6.071 -5.763 1.00 0.00 C ATOM 563 O LEU B 38 6.206 -7.115 -5.570 1.00 0.00 O ATOM 564 CB LEU B 38 5.961 -4.165 -7.371 1.00 0.00 C ATOM 565 CG LEU B 38 7.424 -4.274 -7.808 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.507 -4.465 -9.324 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.140 -2.976 -7.432 1.00 0.00 C ATOM 0 H LEU B 38 3.515 -4.448 -7.157 1.00 0.00 H new ATOM 0 HA LEU B 38 5.739 -6.255 -7.902 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.397 -3.607 -8.118 1.00 0.00 H new ATOM 0 HB3 LEU B 38 5.899 -3.603 -6.439 1.00 0.00 H new ATOM 0 HG LEU B 38 7.889 -5.128 -7.315 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.552 -4.541 -9.624 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.981 -5.377 -9.605 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.047 -3.612 -9.824 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.185 -3.036 -7.736 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.662 -2.137 -7.938 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.084 -2.829 -6.353 1.00 0.00 H new ATOM 579 N VAL B 39 5.184 -5.330 -4.779 1.00 0.00 N ATOM 580 CA VAL B 39 5.394 -5.721 -3.359 1.00 0.00 C ATOM 581 C VAL B 39 4.785 -7.098 -3.095 1.00 0.00 C ATOM 582 O VAL B 39 5.447 -8.005 -2.631 1.00 0.00 O ATOM 583 CB VAL B 39 4.704 -4.677 -2.468 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.951 -4.978 -0.996 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.266 -3.300 -2.776 1.00 0.00 C ATOM 0 H VAL B 39 4.684 -4.450 -4.905 1.00 0.00 H new ATOM 0 HA VAL B 39 6.461 -5.766 -3.141 1.00 0.00 H new ATOM 0 HB VAL B 39 3.633 -4.709 -2.669 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.454 -4.227 -0.383 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.554 -5.964 -0.755 1.00 0.00 H new ATOM 0 HG13 VAL B 39 6.022 -4.959 -0.796 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.777 -2.558 -2.145 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.338 -3.293 -2.581 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.086 -3.060 -3.824 1.00 0.00 H new ATOM 595 N CYS B 40 3.521 -7.247 -3.359 1.00 0.00 N ATOM 596 CA CYS B 40 2.848 -8.549 -3.097 1.00 0.00 C ATOM 597 C CYS B 40 3.283 -9.600 -4.127 1.00 0.00 C ATOM 598 O CYS B 40 3.342 -10.776 -3.836 1.00 0.00 O ATOM 599 CB CYS B 40 1.329 -8.332 -3.173 1.00 0.00 C ATOM 600 SG CYS B 40 0.479 -9.422 -2.005 1.00 0.00 S ATOM 0 H CYS B 40 2.920 -6.520 -3.747 1.00 0.00 H new ATOM 0 HA CYS B 40 3.127 -8.914 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.092 -7.292 -2.949 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.977 -8.528 -4.186 1.00 0.00 H new ATOM 605 N GLY B 41 3.590 -9.199 -5.324 1.00 0.00 N ATOM 606 CA GLY B 41 4.012 -10.199 -6.343 1.00 0.00 C ATOM 607 C GLY B 41 3.023 -11.373 -6.360 1.00 0.00 C ATOM 608 O GLY B 41 1.881 -11.230 -6.748 1.00 0.00 O ATOM 0 H GLY B 41 3.568 -8.230 -5.642 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.054 -9.733 -7.327 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.015 -10.560 -6.118 1.00 0.00 H new ATOM 612 N GLU B 42 3.463 -12.536 -5.956 1.00 0.00 N ATOM 613 CA GLU B 42 2.568 -13.730 -5.959 1.00 0.00 C ATOM 614 C GLU B 42 1.711 -13.786 -4.685 1.00 0.00 C ATOM 615 O GLU B 42 0.695 -14.453 -4.646 1.00 0.00 O ATOM 616 CB GLU B 42 3.432 -14.991 -6.054 1.00 0.00 C ATOM 617 CG GLU B 42 2.555 -16.232 -5.888 1.00 0.00 C ATOM 618 CD GLU B 42 3.317 -17.470 -6.367 1.00 0.00 C ATOM 619 OE1 GLU B 42 4.081 -18.010 -5.584 1.00 0.00 O ATOM 620 OE2 GLU B 42 3.124 -17.856 -7.508 1.00 0.00 O ATOM 0 H GLU B 42 4.411 -12.711 -5.622 1.00 0.00 H new ATOM 0 HA GLU B 42 1.895 -13.664 -6.814 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.943 -15.021 -7.016 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.203 -14.974 -5.284 1.00 0.00 H new ATOM 0 HG2 GLU B 42 2.270 -16.350 -4.843 1.00 0.00 H new ATOM 0 HG3 GLU B 42 1.633 -16.117 -6.459 1.00 0.00 H new ATOM 627 N ARG B 43 2.108 -13.115 -3.643 1.00 0.00 N ATOM 628 CA ARG B 43 1.305 -13.164 -2.380 1.00 0.00 C ATOM 629 C ARG B 43 -0.156 -12.816 -2.684 1.00 0.00 C ATOM 630 O ARG B 43 -1.065 -13.528 -2.304 1.00 0.00 O ATOM 631 CB ARG B 43 1.881 -12.171 -1.351 1.00 0.00 C ATOM 632 CG ARG B 43 2.991 -12.830 -0.525 1.00 0.00 C ATOM 633 CD ARG B 43 3.433 -11.873 0.590 1.00 0.00 C ATOM 634 NE ARG B 43 4.808 -12.233 1.033 1.00 0.00 N ATOM 635 CZ ARG B 43 5.485 -11.412 1.789 1.00 0.00 C ATOM 636 NH1 ARG B 43 6.691 -11.727 2.176 1.00 0.00 N ATOM 637 NH2 ARG B 43 4.955 -10.278 2.158 1.00 0.00 N ATOM 0 H ARG B 43 2.947 -12.537 -3.605 1.00 0.00 H new ATOM 0 HA ARG B 43 1.354 -14.170 -1.963 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.275 -11.294 -1.865 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.087 -11.823 -0.690 1.00 0.00 H new ATOM 0 HG2 ARG B 43 2.633 -13.766 -0.096 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.838 -13.076 -1.165 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.412 -10.844 0.231 1.00 0.00 H new ATOM 0 HD3 ARG B 43 2.741 -11.931 1.430 1.00 0.00 H new ATOM 0 HE ARG B 43 5.221 -13.121 0.746 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.104 -12.614 1.888 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.221 -11.086 2.767 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.012 -10.033 1.856 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.484 -9.636 2.749 1.00 0.00 H new ATOM 651 N GLY B 44 -0.384 -11.728 -3.364 1.00 0.00 N ATOM 652 CA GLY B 44 -1.786 -11.316 -3.706 1.00 0.00 C ATOM 653 C GLY B 44 -2.236 -10.169 -2.793 1.00 0.00 C ATOM 654 O GLY B 44 -2.151 -10.250 -1.583 1.00 0.00 O ATOM 0 H GLY B 44 0.342 -11.097 -3.703 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.837 -11.003 -4.749 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.460 -12.165 -3.595 1.00 0.00 H new ATOM 658 N TYR B 45 -2.716 -9.099 -3.376 1.00 0.00 N ATOM 659 CA TYR B 45 -3.185 -7.922 -2.587 1.00 0.00 C ATOM 660 C TYR B 45 -4.621 -7.619 -3.006 1.00 0.00 C ATOM 661 O TYR B 45 -5.106 -8.167 -3.976 1.00 0.00 O ATOM 662 CB TYR B 45 -2.305 -6.715 -2.930 1.00 0.00 C ATOM 663 CG TYR B 45 -2.440 -6.417 -4.402 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.262 -5.376 -4.844 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.743 -7.195 -5.323 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.383 -5.116 -6.212 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.860 -6.938 -6.693 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.681 -5.899 -7.139 1.00 0.00 C ATOM 669 OH TYR B 45 -2.802 -5.650 -8.490 1.00 0.00 O ATOM 0 H TYR B 45 -2.804 -8.991 -4.387 1.00 0.00 H new ATOM 0 HA TYR B 45 -3.130 -8.128 -1.518 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.606 -5.849 -2.341 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.265 -6.924 -2.681 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.803 -4.773 -4.129 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.110 -7.999 -4.978 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -4.017 -4.312 -6.555 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.317 -7.542 -7.405 1.00 0.00 H new ATOM 0 HH TYR B 45 -2.247 -6.284 -8.991 1.00 0.00 H new ATOM 679 N PHE B 46 -5.304 -6.745 -2.304 1.00 0.00 N ATOM 680 CA PHE B 46 -6.716 -6.403 -2.694 1.00 0.00 C ATOM 681 C PHE B 46 -6.836 -4.890 -2.911 1.00 0.00 C ATOM 682 O PHE B 46 -6.702 -4.098 -2.001 1.00 0.00 O ATOM 683 CB PHE B 46 -7.717 -6.899 -1.622 1.00 0.00 C ATOM 684 CG PHE B 46 -6.976 -7.287 -0.371 1.00 0.00 C ATOM 685 CD1 PHE B 46 -7.115 -8.565 0.169 1.00 0.00 C ATOM 686 CD2 PHE B 46 -6.163 -6.354 0.248 1.00 0.00 C ATOM 687 CE1 PHE B 46 -6.437 -8.909 1.343 1.00 0.00 C ATOM 688 CE2 PHE B 46 -5.478 -6.689 1.422 1.00 0.00 C ATOM 689 CZ PHE B 46 -5.618 -7.968 1.972 1.00 0.00 C ATOM 0 H PHE B 46 -4.950 -6.255 -1.482 1.00 0.00 H new ATOM 0 HA PHE B 46 -6.962 -6.909 -3.627 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -8.441 -6.116 -1.398 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.278 -7.753 -2.003 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -7.748 -9.291 -0.320 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -6.057 -5.366 -0.175 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -6.546 -9.898 1.762 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -4.842 -5.961 1.903 1.00 0.00 H new ATOM 0 HZ PHE B 46 -5.094 -8.227 2.880 1.00 0.00 H new ATOM 699 N TYR B 47 -7.091 -4.497 -4.134 1.00 0.00 N ATOM 700 CA TYR B 47 -7.230 -3.048 -4.468 1.00 0.00 C ATOM 701 C TYR B 47 -8.586 -2.825 -5.143 1.00 0.00 C ATOM 702 O TYR B 47 -8.781 -3.202 -6.279 1.00 0.00 O ATOM 703 CB TYR B 47 -6.120 -2.665 -5.447 1.00 0.00 C ATOM 704 CG TYR B 47 -6.228 -1.200 -5.779 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.601 -0.258 -4.962 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.956 -0.783 -6.900 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.697 1.102 -5.262 1.00 0.00 C ATOM 708 CE2 TYR B 47 -7.053 0.580 -7.203 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.423 1.524 -6.383 1.00 0.00 C ATOM 710 OH TYR B 47 -6.518 2.869 -6.679 1.00 0.00 O ATOM 0 H TYR B 47 -7.210 -5.129 -4.926 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.160 -2.443 -3.564 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.145 -2.879 -5.010 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.200 -3.262 -6.356 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -5.041 -0.581 -4.097 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.442 -1.513 -7.530 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.211 1.830 -4.629 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.613 0.903 -8.068 1.00 0.00 H new ATOM 0 HH TYR B 47 -7.056 2.988 -7.489 1.00 0.00 H new