USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 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 Single : A 5 GLN : amide:sc= -2.88! K(o=-2.9!,f=-0.32) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 9 SER OG : rot 180:sc= -0.801 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 : amide:sc= -3.66! K(o=-3.7!,f=-0.61) USER MOD Single : A 18 ASN : amide:sc= -3.9! K(o=-3.9!,f=-2.2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.24! C(o=-1.2!,f=-7.3!) USER MOD Single : B 24 ASN : amide:sc= -1.46! C(o=-1.5!,f=-7!) USER MOD Single : B 25 GLN : amide:sc= -2.67 K(o=-2.7,f=-4.1!) USER MOD Single : B 26 HIS : no HD1:sc= -11.7! C(o=-12!,f=-16!) 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= -0.845 USER MOD Single : B 47 TYR OH : rot 180:sc= -0.685 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.329 3.051 0.469 1.00 0.00 N ATOM 11 CA ILE A 2 -4.890 3.188 0.112 1.00 0.00 C ATOM 12 C ILE A 2 -4.730 4.234 -0.992 1.00 0.00 C ATOM 13 O ILE A 2 -3.759 4.962 -1.039 1.00 0.00 O ATOM 14 CB ILE A 2 -4.359 1.834 -0.372 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.863 1.962 -0.703 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.132 1.388 -1.619 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.221 0.579 -0.934 1.00 0.00 C ATOM 0 HA ILE A 2 -4.325 3.508 0.987 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.494 1.090 0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.737 2.578 -1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.350 2.472 0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.750 0.425 -1.959 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.191 1.294 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.005 2.128 -2.409 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.163 0.703 -1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.326 -0.026 -0.034 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.719 0.081 -1.766 1.00 0.00 H new ATOM 29 N VAL A 3 -5.678 4.311 -1.879 1.00 0.00 N ATOM 30 CA VAL A 3 -5.598 5.300 -2.982 1.00 0.00 C ATOM 31 C VAL A 3 -5.455 6.703 -2.408 1.00 0.00 C ATOM 32 O VAL A 3 -4.743 7.534 -2.932 1.00 0.00 O ATOM 33 CB VAL A 3 -6.888 5.227 -3.791 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.699 5.970 -5.102 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.230 3.767 -4.073 1.00 0.00 C ATOM 0 H VAL A 3 -6.513 3.725 -1.886 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.737 5.079 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.701 5.684 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.619 5.921 -5.684 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.455 7.012 -4.897 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.887 5.511 -5.667 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.152 3.715 -4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.420 3.306 -4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.362 3.236 -3.130 1.00 0.00 H new ATOM 45 N GLU A 4 -6.146 6.975 -1.347 1.00 0.00 N ATOM 46 CA GLU A 4 -6.076 8.334 -0.746 1.00 0.00 C ATOM 47 C GLU A 4 -4.757 8.511 0.013 1.00 0.00 C ATOM 48 O GLU A 4 -4.331 9.614 0.282 1.00 0.00 O ATOM 49 CB GLU A 4 -7.259 8.528 0.209 1.00 0.00 C ATOM 50 CG GLU A 4 -8.513 7.886 -0.395 1.00 0.00 C ATOM 51 CD GLU A 4 -9.759 8.423 0.314 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.943 8.095 1.475 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.507 9.152 -0.316 1.00 0.00 O ATOM 0 H GLU A 4 -6.759 6.317 -0.865 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.123 9.080 -1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.037 8.078 1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.429 9.590 0.383 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.567 8.104 -1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.463 6.802 -0.293 1.00 0.00 H new ATOM 60 N GLN A 5 -4.114 7.437 0.377 1.00 0.00 N ATOM 61 CA GLN A 5 -2.831 7.553 1.134 1.00 0.00 C ATOM 62 C GLN A 5 -1.634 7.580 0.174 1.00 0.00 C ATOM 63 O GLN A 5 -0.639 8.227 0.436 1.00 0.00 O ATOM 64 CB GLN A 5 -2.697 6.354 2.077 1.00 0.00 C ATOM 65 CG GLN A 5 -1.558 6.600 3.069 1.00 0.00 C ATOM 66 CD GLN A 5 -2.022 7.580 4.143 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.292 7.884 5.066 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.217 8.091 4.060 1.00 0.00 N ATOM 0 H GLN A 5 -4.419 6.483 0.184 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.841 8.482 1.703 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.632 6.196 2.615 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.502 5.448 1.503 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.251 5.660 3.527 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.688 7.000 2.548 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.828 7.835 3.285 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.541 8.747 4.770 1.00 0.00 H new ATOM 77 N CYS A 6 -1.697 6.859 -0.917 1.00 0.00 N ATOM 78 CA CYS A 6 -0.547 6.817 -1.864 1.00 0.00 C ATOM 79 C CYS A 6 -0.728 7.814 -3.017 1.00 0.00 C ATOM 80 O CYS A 6 0.235 8.235 -3.626 1.00 0.00 O ATOM 81 CB CYS A 6 -0.454 5.406 -2.427 1.00 0.00 C ATOM 82 SG CYS A 6 -0.706 4.215 -1.090 1.00 0.00 S ATOM 0 H CYS A 6 -2.501 6.295 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 6 0.363 7.091 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.204 5.262 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.520 5.250 -2.890 1.00 0.00 H new ATOM 87 N CYS A 7 -1.942 8.189 -3.337 1.00 0.00 N ATOM 88 CA CYS A 7 -2.157 9.156 -4.466 1.00 0.00 C ATOM 89 C CYS A 7 -2.319 10.568 -3.909 1.00 0.00 C ATOM 90 O CYS A 7 -1.468 11.415 -4.093 1.00 0.00 O ATOM 91 CB CYS A 7 -3.412 8.756 -5.250 1.00 0.00 C ATOM 92 SG CYS A 7 -3.452 9.607 -6.857 1.00 0.00 S ATOM 0 H CYS A 7 -2.791 7.871 -2.870 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.295 9.134 -5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.425 7.677 -5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.303 9.008 -4.675 1.00 0.00 H new ATOM 97 N THR A 8 -3.388 10.831 -3.213 1.00 0.00 N ATOM 98 CA THR A 8 -3.574 12.181 -2.636 1.00 0.00 C ATOM 99 C THR A 8 -2.370 12.480 -1.761 1.00 0.00 C ATOM 100 O THR A 8 -2.156 13.589 -1.312 1.00 0.00 O ATOM 101 CB THR A 8 -4.825 12.178 -1.765 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.899 11.580 -2.476 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.183 13.607 -1.399 1.00 0.00 C ATOM 0 H THR A 8 -4.138 10.167 -3.021 1.00 0.00 H new ATOM 0 HA THR A 8 -3.676 12.927 -3.424 1.00 0.00 H new ATOM 0 HB THR A 8 -4.637 11.607 -0.856 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.702 11.577 -1.914 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.077 13.610 -0.776 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.357 14.060 -0.850 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.372 14.179 -2.308 1.00 0.00 H new ATOM 111 N SER A 9 -1.601 11.471 -1.498 1.00 0.00 N ATOM 112 CA SER A 9 -0.418 11.630 -0.630 1.00 0.00 C ATOM 113 C SER A 9 0.585 10.523 -0.973 1.00 0.00 C ATOM 114 O SER A 9 0.486 9.904 -2.011 1.00 0.00 O ATOM 115 CB SER A 9 -0.894 11.503 0.816 1.00 0.00 C ATOM 116 OG SER A 9 -2.172 12.114 0.937 1.00 0.00 O ATOM 0 H SER A 9 -1.747 10.527 -1.855 1.00 0.00 H new ATOM 0 HA SER A 9 0.067 12.596 -0.772 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.950 10.453 1.103 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.183 11.981 1.490 1.00 0.00 H new ATOM 0 HG SER A 9 -2.486 12.036 1.862 1.00 0.00 H new ATOM 122 N ILE A 10 1.547 10.267 -0.121 1.00 0.00 N ATOM 123 CA ILE A 10 2.557 9.194 -0.406 1.00 0.00 C ATOM 124 C ILE A 10 2.438 8.096 0.652 1.00 0.00 C ATOM 125 O ILE A 10 2.122 8.358 1.796 1.00 0.00 O ATOM 126 CB ILE A 10 3.959 9.797 -0.359 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.039 10.985 -1.319 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.992 8.752 -0.773 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.348 11.763 -1.104 1.00 0.00 C ATOM 0 H ILE A 10 1.679 10.756 0.764 1.00 0.00 H new ATOM 0 HA ILE A 10 2.376 8.770 -1.394 1.00 0.00 H new ATOM 0 HB ILE A 10 4.166 10.128 0.659 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.983 10.632 -2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.186 11.645 -1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.989 9.191 -0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.944 7.903 -0.091 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.781 8.414 -1.788 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.389 12.605 -1.795 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.388 12.132 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.197 11.104 -1.285 1.00 0.00 H new ATOM 141 N CYS A 11 2.686 6.866 0.274 1.00 0.00 N ATOM 142 CA CYS A 11 2.588 5.730 1.246 1.00 0.00 C ATOM 143 C CYS A 11 3.978 5.161 1.527 1.00 0.00 C ATOM 144 O CYS A 11 4.940 5.479 0.856 1.00 0.00 O ATOM 145 CB CYS A 11 1.729 4.619 0.640 1.00 0.00 C ATOM 146 SG CYS A 11 0.007 5.156 0.547 1.00 0.00 S ATOM 0 H CYS A 11 2.954 6.597 -0.673 1.00 0.00 H new ATOM 0 HA CYS A 11 2.144 6.096 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.095 4.366 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.805 3.716 1.246 1.00 0.00 H new ATOM 151 N SER A 12 4.075 4.301 2.509 1.00 0.00 N ATOM 152 CA SER A 12 5.382 3.663 2.855 1.00 0.00 C ATOM 153 C SER A 12 5.242 2.155 2.664 1.00 0.00 C ATOM 154 O SER A 12 4.186 1.592 2.874 1.00 0.00 O ATOM 155 CB SER A 12 5.732 3.967 4.311 1.00 0.00 C ATOM 156 OG SER A 12 6.031 5.351 4.442 1.00 0.00 O ATOM 0 H SER A 12 3.292 4.010 3.094 1.00 0.00 H new ATOM 0 HA SER A 12 6.174 4.052 2.215 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.899 3.700 4.961 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.586 3.367 4.625 1.00 0.00 H new ATOM 0 HG SER A 12 6.254 5.551 5.375 1.00 0.00 H new ATOM 162 N LEU A 13 6.291 1.498 2.254 1.00 0.00 N ATOM 163 CA LEU A 13 6.225 0.030 2.032 1.00 0.00 C ATOM 164 C LEU A 13 5.468 -0.647 3.179 1.00 0.00 C ATOM 165 O LEU A 13 4.769 -1.616 2.981 1.00 0.00 O ATOM 166 CB LEU A 13 7.667 -0.511 1.956 1.00 0.00 C ATOM 167 CG LEU A 13 7.770 -1.658 0.939 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.481 -1.147 -0.489 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.183 -2.247 1.012 1.00 0.00 C ATOM 0 H LEU A 13 7.199 1.921 2.062 1.00 0.00 H new ATOM 0 HA LEU A 13 5.694 -0.183 1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.347 0.293 1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.980 -0.862 2.939 1.00 0.00 H new ATOM 0 HG LEU A 13 7.032 -2.424 1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.559 -1.974 -1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.475 -0.729 -0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.205 -0.376 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.274 -3.064 0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.913 -1.473 0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.368 -2.624 2.018 1.00 0.00 H new ATOM 181 N TYR A 14 5.595 -0.150 4.374 1.00 0.00 N ATOM 182 CA TYR A 14 4.868 -0.797 5.502 1.00 0.00 C ATOM 183 C TYR A 14 3.363 -0.662 5.251 1.00 0.00 C ATOM 184 O TYR A 14 2.589 -1.547 5.559 1.00 0.00 O ATOM 185 CB TYR A 14 5.290 -0.139 6.841 1.00 0.00 C ATOM 186 CG TYR A 14 4.160 0.672 7.443 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.211 2.063 7.422 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.072 0.021 8.025 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.173 2.814 7.987 1.00 0.00 C ATOM 190 CE2 TYR A 14 2.031 0.764 8.589 1.00 0.00 C ATOM 191 CZ TYR A 14 2.081 2.163 8.572 1.00 0.00 C ATOM 192 OH TYR A 14 1.056 2.899 9.131 1.00 0.00 O ATOM 0 H TYR A 14 6.160 0.663 4.619 1.00 0.00 H new ATOM 0 HA TYR A 14 5.117 -1.856 5.566 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.600 -0.911 7.545 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.153 0.506 6.675 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.053 2.564 6.969 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.034 -1.058 8.040 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.215 3.893 7.971 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.188 0.259 9.038 1.00 0.00 H new ATOM 0 HH TYR A 14 0.377 2.292 9.492 1.00 0.00 H new ATOM 202 N GLN A 15 2.947 0.437 4.688 1.00 0.00 N ATOM 203 CA GLN A 15 1.505 0.620 4.415 1.00 0.00 C ATOM 204 C GLN A 15 1.142 -0.218 3.193 1.00 0.00 C ATOM 205 O GLN A 15 0.064 -0.757 3.093 1.00 0.00 O ATOM 206 CB GLN A 15 1.212 2.091 4.122 1.00 0.00 C ATOM 207 CG GLN A 15 1.752 2.960 5.253 1.00 0.00 C ATOM 208 CD GLN A 15 1.528 4.429 4.903 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.875 5.311 5.663 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.957 4.726 3.770 1.00 0.00 N ATOM 0 H GLN A 15 3.546 1.213 4.407 1.00 0.00 H new ATOM 0 HA GLN A 15 0.921 0.310 5.281 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.671 2.382 3.177 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.138 2.243 4.015 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.249 2.715 6.189 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.814 2.766 5.402 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.667 3.983 3.135 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.800 5.702 3.518 1.00 0.00 H new ATOM 219 N LEU A 16 2.048 -0.322 2.260 1.00 0.00 N ATOM 220 CA LEU A 16 1.785 -1.116 1.035 1.00 0.00 C ATOM 221 C LEU A 16 1.767 -2.604 1.392 1.00 0.00 C ATOM 222 O LEU A 16 0.847 -3.323 1.056 1.00 0.00 O ATOM 223 CB LEU A 16 2.912 -0.823 0.027 1.00 0.00 C ATOM 224 CG LEU A 16 2.413 -0.926 -1.424 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.255 0.060 -1.677 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.580 -0.627 -2.389 1.00 0.00 C ATOM 0 H LEU A 16 2.969 0.116 2.298 1.00 0.00 H new ATOM 0 HA LEU A 16 0.821 -0.851 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.310 0.176 0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.731 -1.525 0.182 1.00 0.00 H new ATOM 0 HG LEU A 16 2.043 -1.937 -1.597 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.919 -0.031 -2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.428 -0.169 -1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.598 1.079 -1.496 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.229 -0.699 -3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.956 0.379 -2.204 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.380 -1.349 -2.227 1.00 0.00 H new ATOM 238 N GLU A 17 2.773 -3.066 2.078 1.00 0.00 N ATOM 239 CA GLU A 17 2.807 -4.504 2.463 1.00 0.00 C ATOM 240 C GLU A 17 1.585 -4.794 3.326 1.00 0.00 C ATOM 241 O GLU A 17 1.088 -5.901 3.391 1.00 0.00 O ATOM 242 CB GLU A 17 4.069 -4.787 3.285 1.00 0.00 C ATOM 243 CG GLU A 17 5.320 -4.480 2.452 1.00 0.00 C ATOM 244 CD GLU A 17 6.522 -4.246 3.376 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.597 -3.986 2.861 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.349 -4.335 4.580 1.00 0.00 O ATOM 0 H GLU A 17 3.572 -2.512 2.388 1.00 0.00 H new ATOM 0 HA GLU A 17 2.808 -5.129 1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.067 -4.179 4.190 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.080 -5.830 3.601 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.528 -5.308 1.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.148 -3.598 1.835 1.00 0.00 H new ATOM 253 N ASN A 18 1.117 -3.788 4.000 1.00 0.00 N ATOM 254 CA ASN A 18 -0.062 -3.938 4.898 1.00 0.00 C ATOM 255 C ASN A 18 -1.304 -4.361 4.084 1.00 0.00 C ATOM 256 O ASN A 18 -2.134 -5.106 4.566 1.00 0.00 O ATOM 257 CB ASN A 18 -0.291 -2.579 5.599 1.00 0.00 C ATOM 258 CG ASN A 18 0.136 -2.630 7.058 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.106 -3.602 7.745 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.767 -1.613 7.563 1.00 0.00 N ATOM 0 H ASN A 18 1.508 -2.847 3.968 1.00 0.00 H new ATOM 0 HA ASN A 18 0.115 -4.714 5.642 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.270 -1.801 5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.345 -2.308 5.536 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.061 -1.629 8.540 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.968 -0.799 6.983 1.00 0.00 H new ATOM 267 N TYR A 19 -1.444 -3.906 2.862 1.00 0.00 N ATOM 268 CA TYR A 19 -2.642 -4.311 2.056 1.00 0.00 C ATOM 269 C TYR A 19 -2.377 -5.659 1.392 1.00 0.00 C ATOM 270 O TYR A 19 -3.244 -6.231 0.763 1.00 0.00 O ATOM 271 CB TYR A 19 -2.929 -3.263 0.979 1.00 0.00 C ATOM 272 CG TYR A 19 -3.304 -1.957 1.638 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.597 -1.762 2.140 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.353 -0.944 1.749 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.933 -0.548 2.755 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.685 0.270 2.362 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.976 0.468 2.867 1.00 0.00 C ATOM 278 OH TYR A 19 -4.304 1.664 3.473 1.00 0.00 O ATOM 0 H TYR A 19 -0.791 -3.280 2.391 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.505 -4.390 2.717 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.052 -3.125 0.347 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.738 -3.602 0.332 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.334 -2.546 2.053 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.357 -1.096 1.361 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.930 -0.396 3.142 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.946 1.053 2.445 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.524 2.258 3.468 1.00 0.00 H new ATOM 288 N CYS A 20 -1.183 -6.175 1.529 1.00 0.00 N ATOM 289 CA CYS A 20 -0.855 -7.491 0.910 1.00 0.00 C ATOM 290 C CYS A 20 -0.969 -8.595 1.960 1.00 0.00 C ATOM 291 O CYS A 20 -0.680 -8.396 3.124 1.00 0.00 O ATOM 292 CB CYS A 20 0.567 -7.456 0.355 1.00 0.00 C ATOM 293 SG CYS A 20 1.095 -9.136 -0.055 1.00 0.00 S ATOM 0 H CYS A 20 -0.419 -5.739 2.045 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.554 -7.692 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.607 -6.824 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.245 -7.019 1.089 1.00 0.00 H new ATOM 298 N ASN A 21 -1.389 -9.758 1.553 1.00 0.00 N ATOM 299 CA ASN A 21 -1.527 -10.883 2.508 1.00 0.00 C ATOM 300 C ASN A 21 -0.150 -11.258 3.061 1.00 0.00 C ATOM 301 O ASN A 21 -0.102 -12.036 4.000 1.00 0.00 O ATOM 302 CB ASN A 21 -2.128 -12.079 1.773 1.00 0.00 C ATOM 303 CG ASN A 21 -3.323 -11.620 0.935 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.598 -10.440 0.840 1.00 0.00 O ATOM 305 ND2 ASN A 21 -4.052 -12.510 0.320 1.00 0.00 N ATOM 306 OXT ASN A 21 0.832 -10.761 2.536 1.00 0.00 O ATOM 0 H ASN A 21 -1.644 -9.977 0.590 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.175 -10.592 3.335 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.377 -12.539 1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.443 -12.838 2.489 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.852 -12.215 -0.240 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.822 -13.501 0.399 1.00 0.00 H new ATOM 314 N PHE B 22 12.233 1.756 -0.742 1.00 0.00 N ATOM 315 CA PHE B 22 11.239 2.120 -1.791 1.00 0.00 C ATOM 316 C PHE B 22 11.103 3.646 -1.843 1.00 0.00 C ATOM 317 O PHE B 22 10.805 4.284 -0.852 1.00 0.00 O ATOM 318 CB PHE B 22 9.881 1.481 -1.446 1.00 0.00 C ATOM 319 CG PHE B 22 9.074 1.260 -2.707 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.221 2.262 -3.184 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.180 0.046 -3.394 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.473 2.048 -4.349 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.434 -0.168 -4.559 1.00 0.00 C ATOM 324 CZ PHE B 22 7.581 0.833 -5.036 1.00 0.00 C ATOM 0 HA PHE B 22 11.569 1.754 -2.763 1.00 0.00 H new ATOM 0 HB2 PHE B 22 10.037 0.532 -0.934 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.330 2.126 -0.761 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.140 3.200 -2.654 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.838 -0.727 -3.025 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.813 2.820 -4.717 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.517 -1.105 -5.089 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.005 0.668 -5.935 1.00 0.00 H new ATOM 336 N VAL B 23 11.320 4.239 -2.985 1.00 0.00 N ATOM 337 CA VAL B 23 11.202 5.721 -3.081 1.00 0.00 C ATOM 338 C VAL B 23 9.843 6.162 -2.541 1.00 0.00 C ATOM 339 O VAL B 23 8.862 5.453 -2.644 1.00 0.00 O ATOM 340 CB VAL B 23 11.322 6.161 -4.538 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.213 5.503 -5.359 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.175 7.683 -4.611 1.00 0.00 C ATOM 0 H VAL B 23 11.573 3.764 -3.852 1.00 0.00 H new ATOM 0 HA VAL B 23 12.001 6.177 -2.496 1.00 0.00 H new ATOM 0 HB VAL B 23 12.292 5.864 -4.936 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.297 5.816 -6.400 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.309 4.419 -5.297 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.242 5.805 -4.966 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.259 8.007 -5.648 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.201 7.974 -4.218 1.00 0.00 H new ATOM 0 HG23 VAL B 23 11.960 8.153 -4.019 1.00 0.00 H new ATOM 352 N ASN B 24 9.780 7.332 -1.964 1.00 0.00 N ATOM 353 CA ASN B 24 8.495 7.836 -1.409 1.00 0.00 C ATOM 354 C ASN B 24 7.846 8.798 -2.414 1.00 0.00 C ATOM 355 O ASN B 24 7.955 10.003 -2.299 1.00 0.00 O ATOM 356 CB ASN B 24 8.785 8.573 -0.104 1.00 0.00 C ATOM 357 CG ASN B 24 9.897 7.856 0.661 1.00 0.00 C ATOM 358 OD1 ASN B 24 10.278 6.754 0.319 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.433 8.439 1.695 1.00 0.00 N ATOM 0 H ASN B 24 10.573 7.964 -1.854 1.00 0.00 H new ATOM 0 HA ASN B 24 7.815 7.005 -1.223 1.00 0.00 H new ATOM 0 HB2 ASN B 24 9.080 9.601 -0.314 1.00 0.00 H new ATOM 0 HB3 ASN B 24 7.883 8.619 0.506 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.173 7.971 2.218 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.113 9.364 1.982 1.00 0.00 H new ATOM 366 N GLN B 25 7.182 8.268 -3.400 1.00 0.00 N ATOM 367 CA GLN B 25 6.522 9.112 -4.435 1.00 0.00 C ATOM 368 C GLN B 25 5.013 8.842 -4.455 1.00 0.00 C ATOM 369 O GLN B 25 4.564 7.748 -4.175 1.00 0.00 O ATOM 370 CB GLN B 25 7.103 8.750 -5.791 1.00 0.00 C ATOM 371 CG GLN B 25 6.869 7.266 -6.071 1.00 0.00 C ATOM 372 CD GLN B 25 7.820 6.799 -7.161 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.207 5.648 -7.204 1.00 0.00 O ATOM 374 NE2 GLN B 25 8.210 7.655 -8.054 1.00 0.00 N ATOM 0 H GLN B 25 7.066 7.264 -3.536 1.00 0.00 H new ATOM 0 HA GLN B 25 6.692 10.165 -4.209 1.00 0.00 H new ATOM 0 HB2 GLN B 25 6.638 9.355 -6.570 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.170 8.970 -5.811 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.027 6.684 -5.163 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.837 7.102 -6.380 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.882 8.620 -8.013 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.845 7.363 -8.797 1.00 0.00 H new ATOM 383 N HIS B 26 4.228 9.835 -4.788 1.00 0.00 N ATOM 384 CA HIS B 26 2.754 9.647 -4.831 1.00 0.00 C ATOM 385 C HIS B 26 2.367 8.714 -5.978 1.00 0.00 C ATOM 386 O HIS B 26 2.479 9.059 -7.137 1.00 0.00 O ATOM 387 CB HIS B 26 2.097 11.005 -5.056 1.00 0.00 C ATOM 388 CG HIS B 26 2.755 12.016 -4.178 1.00 0.00 C ATOM 389 ND1 HIS B 26 4.098 12.341 -4.276 1.00 0.00 N ATOM 390 CD2 HIS B 26 2.263 12.764 -3.159 1.00 0.00 C ATOM 391 CE1 HIS B 26 4.356 13.253 -3.322 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.268 13.547 -2.621 1.00 0.00 N ATOM 0 H HIS B 26 4.551 10.771 -5.033 1.00 0.00 H new ATOM 0 HA HIS B 26 2.421 9.207 -3.891 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.188 11.299 -6.102 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.032 10.949 -4.833 1.00 0.00 H new ATOM 0 HD2 HIS B 26 1.238 12.750 -2.818 1.00 0.00 H new ATOM 0 HE1 HIS B 26 5.327 13.692 -3.148 1.00 0.00 H new ATOM 0 HE2 HIS B 26 3.190 14.210 -1.849 1.00 0.00 H new ATOM 401 N LEU B 27 1.901 7.538 -5.663 1.00 0.00 N ATOM 402 CA LEU B 27 1.492 6.583 -6.732 1.00 0.00 C ATOM 403 C LEU B 27 0.015 6.787 -7.067 1.00 0.00 C ATOM 404 O LEU B 27 -0.778 7.162 -6.231 1.00 0.00 O ATOM 405 CB LEU B 27 1.678 5.145 -6.250 1.00 0.00 C ATOM 406 CG LEU B 27 3.056 4.962 -5.599 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.063 3.674 -4.779 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.123 4.866 -6.689 1.00 0.00 C ATOM 0 H LEU B 27 1.785 7.196 -4.709 1.00 0.00 H new ATOM 0 HA LEU B 27 2.109 6.764 -7.612 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.896 4.893 -5.534 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.574 4.459 -7.090 1.00 0.00 H new ATOM 0 HG LEU B 27 3.267 5.812 -4.950 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.041 3.543 -4.316 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.299 3.732 -4.003 1.00 0.00 H new ATOM 0 HD13 LEU B 27 2.854 2.826 -5.431 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.103 4.736 -6.229 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.909 4.014 -7.334 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.120 5.780 -7.283 1.00 0.00 H new ATOM 420 N CYS B 28 -0.354 6.512 -8.283 1.00 0.00 N ATOM 421 CA CYS B 28 -1.774 6.659 -8.698 1.00 0.00 C ATOM 422 C CYS B 28 -2.023 5.739 -9.892 1.00 0.00 C ATOM 423 O CYS B 28 -1.141 5.022 -10.323 1.00 0.00 O ATOM 424 CB CYS B 28 -2.046 8.108 -9.104 1.00 0.00 C ATOM 425 SG CYS B 28 -1.664 9.213 -7.722 1.00 0.00 S ATOM 0 H CYS B 28 0.276 6.187 -9.017 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.434 6.394 -7.872 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.441 8.372 -9.971 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.090 8.224 -9.397 1.00 0.00 H new ATOM 430 N GLY B 29 -3.208 5.742 -10.435 1.00 0.00 N ATOM 431 CA GLY B 29 -3.482 4.854 -11.601 1.00 0.00 C ATOM 432 C GLY B 29 -3.017 3.436 -11.275 1.00 0.00 C ATOM 433 O GLY B 29 -3.135 2.974 -10.157 1.00 0.00 O ATOM 0 H GLY B 29 -3.993 6.315 -10.126 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.547 4.856 -11.832 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.964 5.225 -12.485 1.00 0.00 H new ATOM 437 N SER B 30 -2.489 2.743 -12.240 1.00 0.00 N ATOM 438 CA SER B 30 -2.015 1.354 -11.983 1.00 0.00 C ATOM 439 C SER B 30 -0.656 1.389 -11.274 1.00 0.00 C ATOM 440 O SER B 30 -0.244 0.421 -10.670 1.00 0.00 O ATOM 441 CB SER B 30 -1.889 0.597 -13.307 1.00 0.00 C ATOM 442 OG SER B 30 -2.974 0.951 -14.154 1.00 0.00 O ATOM 0 H SER B 30 -2.364 3.076 -13.196 1.00 0.00 H new ATOM 0 HA SER B 30 -2.736 0.843 -11.345 1.00 0.00 H new ATOM 0 HB2 SER B 30 -0.942 0.839 -13.789 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.889 -0.478 -13.126 1.00 0.00 H new ATOM 0 HG SER B 30 -2.896 0.469 -15.004 1.00 0.00 H new ATOM 448 N ASP B 31 0.043 2.496 -11.333 1.00 0.00 N ATOM 449 CA ASP B 31 1.371 2.576 -10.646 1.00 0.00 C ATOM 450 C ASP B 31 1.221 2.035 -9.227 1.00 0.00 C ATOM 451 O ASP B 31 1.932 1.146 -8.803 1.00 0.00 O ATOM 452 CB ASP B 31 1.838 4.034 -10.578 1.00 0.00 C ATOM 453 CG ASP B 31 1.791 4.654 -11.975 1.00 0.00 C ATOM 454 OD1 ASP B 31 1.919 3.913 -12.936 1.00 0.00 O ATOM 455 OD2 ASP B 31 1.627 5.860 -12.062 1.00 0.00 O ATOM 0 H ASP B 31 -0.245 3.343 -11.823 1.00 0.00 H new ATOM 0 HA ASP B 31 2.104 1.991 -11.201 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.201 4.599 -9.897 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.852 4.083 -10.181 1.00 0.00 H new ATOM 460 N LEU B 32 0.281 2.564 -8.503 1.00 0.00 N ATOM 461 CA LEU B 32 0.038 2.096 -7.115 1.00 0.00 C ATOM 462 C LEU B 32 -0.156 0.580 -7.132 1.00 0.00 C ATOM 463 O LEU B 32 0.535 -0.152 -6.452 1.00 0.00 O ATOM 464 CB LEU B 32 -1.226 2.787 -6.603 1.00 0.00 C ATOM 465 CG LEU B 32 -1.682 2.180 -5.278 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.539 2.229 -4.257 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.868 2.991 -4.764 1.00 0.00 C ATOM 0 H LEU B 32 -0.338 3.311 -8.818 1.00 0.00 H new ATOM 0 HA LEU B 32 0.879 2.335 -6.464 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -1.035 3.852 -6.473 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.021 2.694 -7.343 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.971 1.139 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.874 1.794 -3.315 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.312 1.663 -4.636 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.242 3.265 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.211 2.574 -3.817 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.563 4.027 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.678 2.952 -5.492 1.00 0.00 H new ATOM 479 N VAL B 33 -1.088 0.101 -7.911 1.00 0.00 N ATOM 480 CA VAL B 33 -1.315 -1.368 -7.975 1.00 0.00 C ATOM 481 C VAL B 33 -0.003 -2.059 -8.289 1.00 0.00 C ATOM 482 O VAL B 33 0.456 -2.916 -7.560 1.00 0.00 O ATOM 483 CB VAL B 33 -2.301 -1.696 -9.101 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.242 -3.201 -9.426 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.708 -1.318 -8.660 1.00 0.00 C ATOM 0 H VAL B 33 -1.699 0.663 -8.503 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.714 -1.706 -7.018 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.035 -1.131 -9.994 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.945 -3.428 -10.227 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.233 -3.466 -9.743 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.506 -3.776 -8.538 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.414 -1.549 -9.458 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.973 -1.882 -7.766 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.746 -0.251 -8.440 1.00 0.00 H new ATOM 495 N GLU B 34 0.576 -1.705 -9.403 1.00 0.00 N ATOM 496 CA GLU B 34 1.844 -2.338 -9.837 1.00 0.00 C ATOM 497 C GLU B 34 2.754 -2.507 -8.621 1.00 0.00 C ATOM 498 O GLU B 34 3.394 -3.522 -8.448 1.00 0.00 O ATOM 499 CB GLU B 34 2.506 -1.444 -10.909 1.00 0.00 C ATOM 500 CG GLU B 34 2.611 -2.189 -12.247 1.00 0.00 C ATOM 501 CD GLU B 34 3.242 -1.271 -13.295 1.00 0.00 C ATOM 502 OE1 GLU B 34 3.874 -0.303 -12.903 1.00 0.00 O ATOM 503 OE2 GLU B 34 3.083 -1.551 -14.472 1.00 0.00 O ATOM 0 H GLU B 34 0.215 -0.993 -10.038 1.00 0.00 H new ATOM 0 HA GLU B 34 1.659 -3.321 -10.270 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.923 -0.532 -11.040 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.499 -1.143 -10.576 1.00 0.00 H new ATOM 0 HG2 GLU B 34 3.213 -3.090 -12.127 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.622 -2.508 -12.576 1.00 0.00 H new ATOM 510 N ALA B 35 2.783 -1.527 -7.763 1.00 0.00 N ATOM 511 CA ALA B 35 3.619 -1.649 -6.548 1.00 0.00 C ATOM 512 C ALA B 35 3.145 -2.876 -5.777 1.00 0.00 C ATOM 513 O ALA B 35 3.877 -3.815 -5.591 1.00 0.00 O ATOM 514 CB ALA B 35 3.467 -0.384 -5.698 1.00 0.00 C ATOM 0 H ALA B 35 2.265 -0.653 -7.853 1.00 0.00 H new ATOM 0 HA ALA B 35 4.672 -1.761 -6.807 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.082 -0.471 -4.802 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.788 0.483 -6.275 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.423 -0.262 -5.411 1.00 0.00 H new ATOM 520 N LEU B 36 1.913 -2.902 -5.355 1.00 0.00 N ATOM 521 CA LEU B 36 1.421 -4.105 -4.632 1.00 0.00 C ATOM 522 C LEU B 36 1.743 -5.334 -5.471 1.00 0.00 C ATOM 523 O LEU B 36 2.253 -6.321 -4.981 1.00 0.00 O ATOM 524 CB LEU B 36 -0.091 -4.014 -4.440 1.00 0.00 C ATOM 525 CG LEU B 36 -0.431 -2.890 -3.448 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.868 -2.430 -3.674 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.306 -3.404 -2.013 1.00 0.00 C ATOM 0 H LEU B 36 1.233 -2.152 -5.477 1.00 0.00 H new ATOM 0 HA LEU B 36 1.901 -4.171 -3.656 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.576 -3.824 -5.397 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.476 -4.964 -4.071 1.00 0.00 H new ATOM 0 HG LEU B 36 0.260 -2.062 -3.605 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.110 -1.633 -2.971 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.975 -2.059 -4.693 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.547 -3.269 -3.519 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.549 -2.601 -1.317 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -0.995 -4.235 -1.863 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.715 -3.742 -1.835 1.00 0.00 H new ATOM 539 N TYR B 37 1.470 -5.271 -6.743 1.00 0.00 N ATOM 540 CA TYR B 37 1.788 -6.425 -7.615 1.00 0.00 C ATOM 541 C TYR B 37 3.282 -6.718 -7.457 1.00 0.00 C ATOM 542 O TYR B 37 3.740 -7.826 -7.638 1.00 0.00 O ATOM 543 CB TYR B 37 1.454 -6.064 -9.065 1.00 0.00 C ATOM 544 CG TYR B 37 1.430 -7.316 -9.909 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.208 -7.915 -10.240 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.630 -7.879 -10.360 1.00 0.00 C ATOM 547 CE1 TYR B 37 0.186 -9.076 -11.021 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.608 -9.040 -11.142 1.00 0.00 C ATOM 549 CZ TYR B 37 1.386 -9.638 -11.473 1.00 0.00 C ATOM 550 OH TYR B 37 1.365 -10.783 -12.243 1.00 0.00 O ATOM 0 H TYR B 37 1.042 -4.472 -7.212 1.00 0.00 H new ATOM 0 HA TYR B 37 1.207 -7.306 -7.342 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.487 -5.564 -9.112 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.194 -5.365 -9.455 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.718 -7.481 -9.892 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.573 -7.418 -10.105 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.756 -9.538 -11.275 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.534 -9.474 -11.490 1.00 0.00 H new ATOM 0 HH TYR B 37 2.282 -11.039 -12.473 1.00 0.00 H new ATOM 560 N LEU B 38 4.031 -5.712 -7.089 1.00 0.00 N ATOM 561 CA LEU B 38 5.492 -5.875 -6.872 1.00 0.00 C ATOM 562 C LEU B 38 5.714 -6.374 -5.435 1.00 0.00 C ATOM 563 O LEU B 38 6.209 -7.459 -5.202 1.00 0.00 O ATOM 564 CB LEU B 38 6.141 -4.494 -7.066 1.00 0.00 C ATOM 565 CG LEU B 38 7.596 -4.616 -7.527 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.655 -4.855 -9.037 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.312 -3.303 -7.207 1.00 0.00 C ATOM 0 H LEU B 38 3.681 -4.768 -6.928 1.00 0.00 H new ATOM 0 HA LEU B 38 5.929 -6.592 -7.567 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.572 -3.924 -7.801 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.101 -3.937 -6.130 1.00 0.00 H new ATOM 0 HG LEU B 38 8.071 -5.454 -7.016 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.695 -4.940 -9.352 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.126 -5.776 -9.280 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.186 -4.019 -9.556 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.352 -3.368 -7.528 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.821 -2.484 -7.732 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.274 -3.120 -6.133 1.00 0.00 H new ATOM 579 N VAL B 39 5.330 -5.570 -4.478 1.00 0.00 N ATOM 580 CA VAL B 39 5.479 -5.940 -3.043 1.00 0.00 C ATOM 581 C VAL B 39 4.814 -7.291 -2.784 1.00 0.00 C ATOM 582 O VAL B 39 5.430 -8.222 -2.303 1.00 0.00 O ATOM 583 CB VAL B 39 4.779 -4.867 -2.196 1.00 0.00 C ATOM 584 CG1 VAL B 39 5.022 -5.107 -0.711 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.322 -3.495 -2.561 1.00 0.00 C ATOM 0 H VAL B 39 4.911 -4.654 -4.637 1.00 0.00 H new ATOM 0 HA VAL B 39 6.536 -6.007 -2.784 1.00 0.00 H new ATOM 0 HB VAL B 39 3.709 -4.918 -2.397 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.517 -4.335 -0.130 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.631 -6.085 -0.432 1.00 0.00 H new ATOM 0 HG13 VAL B 39 6.092 -5.072 -0.507 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.824 -2.735 -1.959 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.395 -3.465 -2.369 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.137 -3.300 -3.617 1.00 0.00 H new ATOM 595 N CYS B 40 3.553 -7.390 -3.081 1.00 0.00 N ATOM 596 CA CYS B 40 2.817 -8.660 -2.836 1.00 0.00 C ATOM 597 C CYS B 40 3.289 -9.746 -3.811 1.00 0.00 C ATOM 598 O CYS B 40 3.248 -10.921 -3.507 1.00 0.00 O ATOM 599 CB CYS B 40 1.312 -8.389 -3.007 1.00 0.00 C ATOM 600 SG CYS B 40 0.344 -9.455 -1.905 1.00 0.00 S ATOM 0 H CYS B 40 2.994 -6.640 -3.487 1.00 0.00 H new ATOM 0 HA CYS B 40 3.012 -9.017 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.098 -7.342 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS B 40 1.020 -8.566 -4.042 1.00 0.00 H new ATOM 605 N GLY B 41 3.741 -9.372 -4.974 1.00 0.00 N ATOM 606 CA GLY B 41 4.215 -10.399 -5.946 1.00 0.00 C ATOM 607 C GLY B 41 3.113 -11.435 -6.180 1.00 0.00 C ATOM 608 O GLY B 41 1.974 -11.098 -6.435 1.00 0.00 O ATOM 0 H GLY B 41 3.803 -8.406 -5.294 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.487 -9.924 -6.889 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.112 -10.888 -5.565 1.00 0.00 H new ATOM 612 N GLU B 42 3.446 -12.696 -6.102 1.00 0.00 N ATOM 613 CA GLU B 42 2.423 -13.759 -6.327 1.00 0.00 C ATOM 614 C GLU B 42 1.626 -14.003 -5.044 1.00 0.00 C ATOM 615 O GLU B 42 0.656 -14.736 -5.036 1.00 0.00 O ATOM 616 CB GLU B 42 3.122 -15.053 -6.742 1.00 0.00 C ATOM 617 CG GLU B 42 3.786 -14.862 -8.106 1.00 0.00 C ATOM 618 CD GLU B 42 4.246 -16.218 -8.644 1.00 0.00 C ATOM 619 OE1 GLU B 42 5.445 -16.433 -8.707 1.00 0.00 O ATOM 620 OE2 GLU B 42 3.391 -17.020 -8.981 1.00 0.00 O ATOM 0 H GLU B 42 4.384 -13.036 -5.892 1.00 0.00 H new ATOM 0 HA GLU B 42 1.741 -13.437 -7.114 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.869 -15.329 -5.998 1.00 0.00 H new ATOM 0 HB3 GLU B 42 2.401 -15.869 -6.788 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.085 -14.401 -8.802 1.00 0.00 H new ATOM 0 HG3 GLU B 42 4.637 -14.187 -8.017 1.00 0.00 H new ATOM 627 N ARG B 43 2.024 -13.401 -3.958 1.00 0.00 N ATOM 628 CA ARG B 43 1.284 -13.608 -2.680 1.00 0.00 C ATOM 629 C ARG B 43 -0.189 -13.252 -2.876 1.00 0.00 C ATOM 630 O ARG B 43 -1.076 -13.957 -2.438 1.00 0.00 O ATOM 631 CB ARG B 43 1.874 -12.711 -1.591 1.00 0.00 C ATOM 632 CG ARG B 43 3.366 -12.995 -1.422 1.00 0.00 C ATOM 633 CD ARG B 43 3.965 -11.995 -0.426 1.00 0.00 C ATOM 634 NE ARG B 43 5.446 -11.991 -0.568 1.00 0.00 N ATOM 635 CZ ARG B 43 6.175 -11.243 0.215 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.475 -11.243 0.092 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.605 -10.494 1.119 1.00 0.00 N ATOM 0 H ARG B 43 2.828 -12.776 -3.899 1.00 0.00 H new ATOM 0 HA ARG B 43 1.373 -14.653 -2.382 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.723 -11.663 -1.852 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.355 -12.883 -0.648 1.00 0.00 H new ATOM 0 HG2 ARG B 43 3.515 -14.014 -1.065 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.874 -12.916 -2.383 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.567 -10.997 -0.611 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.686 -12.266 0.592 1.00 0.00 H new ATOM 0 HE ARG B 43 5.892 -12.573 -1.277 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.920 -11.827 -0.616 1.00 0.00 H new ATOM 0 HH12 ARG B 43 8.045 -10.659 0.704 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.589 -10.493 1.214 1.00 0.00 H new ATOM 0 HH22 ARG B 43 6.175 -9.910 1.731 1.00 0.00 H new ATOM 651 N GLY B 44 -0.448 -12.156 -3.532 1.00 0.00 N ATOM 652 CA GLY B 44 -1.861 -11.720 -3.774 1.00 0.00 C ATOM 653 C GLY B 44 -2.220 -10.584 -2.811 1.00 0.00 C ATOM 654 O GLY B 44 -2.040 -10.696 -1.613 1.00 0.00 O ATOM 0 H GLY B 44 0.263 -11.534 -3.917 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.978 -11.387 -4.805 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.541 -12.560 -3.631 1.00 0.00 H new ATOM 658 N TYR B 45 -2.727 -9.488 -3.330 1.00 0.00 N ATOM 659 CA TYR B 45 -3.106 -8.328 -2.465 1.00 0.00 C ATOM 660 C TYR B 45 -4.579 -8.000 -2.684 1.00 0.00 C ATOM 661 O TYR B 45 -5.245 -8.611 -3.496 1.00 0.00 O ATOM 662 CB TYR B 45 -2.259 -7.105 -2.839 1.00 0.00 C ATOM 663 CG TYR B 45 -2.422 -6.810 -4.308 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.225 -5.746 -4.731 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.760 -7.601 -5.244 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.364 -5.476 -6.095 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.898 -7.335 -6.611 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.701 -6.271 -7.038 1.00 0.00 C ATOM 669 OH TYR B 45 -2.839 -6.008 -8.385 1.00 0.00 O ATOM 0 H TYR B 45 -2.895 -9.349 -4.326 1.00 0.00 H new ATOM 0 HA TYR B 45 -2.932 -8.584 -1.420 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.566 -6.242 -2.248 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.210 -7.292 -2.609 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.737 -5.133 -4.004 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.139 -8.421 -4.914 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -3.983 -4.654 -6.422 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.385 -7.950 -7.336 1.00 0.00 H new ATOM 0 HH TYR B 45 -2.311 -6.654 -8.900 1.00 0.00 H new ATOM 679 N PHE B 46 -5.088 -7.033 -1.962 1.00 0.00 N ATOM 680 CA PHE B 46 -6.526 -6.639 -2.111 1.00 0.00 C ATOM 681 C PHE B 46 -6.588 -5.148 -2.456 1.00 0.00 C ATOM 682 O PHE B 46 -6.216 -4.298 -1.671 1.00 0.00 O ATOM 683 CB PHE B 46 -7.278 -6.980 -0.795 1.00 0.00 C ATOM 684 CG PHE B 46 -7.502 -5.762 0.081 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.820 -5.637 1.292 1.00 0.00 C ATOM 686 CD2 PHE B 46 -8.404 -4.773 -0.320 1.00 0.00 C ATOM 687 CE1 PHE B 46 -7.037 -4.520 2.108 1.00 0.00 C ATOM 688 CE2 PHE B 46 -8.622 -3.653 0.491 1.00 0.00 C ATOM 689 CZ PHE B 46 -7.938 -3.527 1.706 1.00 0.00 C ATOM 0 H PHE B 46 -4.566 -6.495 -1.270 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.012 -7.188 -2.917 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -8.240 -7.431 -1.037 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -6.709 -7.724 -0.238 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -6.124 -6.403 1.600 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.933 -4.873 -1.256 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -6.510 -4.425 3.046 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -9.317 -2.887 0.180 1.00 0.00 H new ATOM 0 HZ PHE B 46 -8.105 -2.664 2.333 1.00 0.00 H new ATOM 699 N TYR B 47 -7.051 -4.837 -3.638 1.00 0.00 N ATOM 700 CA TYR B 47 -7.147 -3.411 -4.079 1.00 0.00 C ATOM 701 C TYR B 47 -8.552 -3.141 -4.625 1.00 0.00 C ATOM 702 O TYR B 47 -8.918 -3.620 -5.680 1.00 0.00 O ATOM 703 CB TYR B 47 -6.122 -3.154 -5.184 1.00 0.00 C ATOM 704 CG TYR B 47 -6.193 -1.705 -5.592 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.497 -0.737 -4.859 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.965 -1.326 -6.697 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.572 0.605 -5.230 1.00 0.00 C ATOM 708 CE2 TYR B 47 -7.038 0.021 -7.070 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.341 0.988 -6.335 1.00 0.00 C ATOM 710 OH TYR B 47 -6.413 2.316 -6.700 1.00 0.00 O ATOM 0 H TYR B 47 -7.371 -5.518 -4.326 1.00 0.00 H new ATOM 0 HA TYR B 47 -6.950 -2.754 -3.232 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.120 -3.397 -4.832 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.323 -3.797 -6.041 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.902 -1.029 -4.006 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.504 -2.073 -7.261 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.035 1.351 -4.663 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.631 0.314 -7.924 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.988 2.408 -7.488 1.00 0.00 H new