USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 295 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot -62:sc= -0.253! USER MOD Single : A 1 GLY N :NH3+ -97:sc= 0.105 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.86!) 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= 0 X(o=0,f=-0.29) USER MOD Single : A 18 ASN : amide:sc= -1.32 K(o=-1.3,f=-3.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.81! C(o=-3.8!,f=-3.5!) USER MOD Single : B 5 HIS : no HD1:sc= -14.6! C(o=-15!,f=-9.5!) USER MOD Single : B 9 SER OG : rot 70:sc= 0.105 USER MOD Single : B 10 HIS : no HD1:sc= -0.506 K(o=-0.51,f=-1.1) USER MOD Single : B 16 TYR OH : rot 180:sc=-0.00314 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.125 7.474 -8.281 1.00 0.00 N ATOM 2 CA GLY A 1 -0.205 7.113 -6.837 1.00 0.00 C ATOM 3 C GLY A 1 1.198 6.813 -6.307 1.00 0.00 C ATOM 4 O GLY A 1 2.133 6.634 -7.062 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.115 8.509 -8.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.746 7.079 -8.690 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.950 7.086 -8.782 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.652 7.931 -6.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.849 6.244 -6.704 1.00 0.00 H new ATOM 10 N ILE A 2 1.353 6.757 -5.012 1.00 0.00 N ATOM 11 CA ILE A 2 2.697 6.468 -4.435 1.00 0.00 C ATOM 12 C ILE A 2 3.064 5.008 -4.699 1.00 0.00 C ATOM 13 O ILE A 2 4.219 4.667 -4.852 1.00 0.00 O ATOM 14 CB ILE A 2 2.670 6.724 -2.926 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.572 5.873 -2.280 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.385 8.204 -2.664 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.737 5.897 -0.760 1.00 0.00 C ATOM 0 H ILE A 2 0.608 6.899 -4.330 1.00 0.00 H new ATOM 0 HA ILE A 2 3.439 7.117 -4.900 1.00 0.00 H new ATOM 0 HB ILE A 2 3.636 6.457 -2.497 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.590 6.257 -2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.628 4.848 -2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.366 8.386 -1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.166 8.811 -3.121 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.420 8.470 -3.094 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.956 5.292 -0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.714 5.493 -0.494 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.659 6.923 -0.402 1.00 0.00 H new ATOM 29 N VAL A 3 2.091 4.144 -4.758 1.00 0.00 N ATOM 30 CA VAL A 3 2.380 2.711 -5.012 1.00 0.00 C ATOM 31 C VAL A 3 2.922 2.553 -6.437 1.00 0.00 C ATOM 32 O VAL A 3 3.871 1.833 -6.676 1.00 0.00 O ATOM 33 CB VAL A 3 1.076 1.914 -4.819 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.986 0.754 -5.812 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.032 1.361 -3.393 1.00 0.00 C ATOM 0 H VAL A 3 1.104 4.372 -4.640 1.00 0.00 H new ATOM 0 HA VAL A 3 3.132 2.333 -4.319 1.00 0.00 H new ATOM 0 HB VAL A 3 0.233 2.583 -4.994 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.055 0.210 -5.652 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.008 1.144 -6.830 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.830 0.081 -5.663 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.111 0.796 -3.250 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.888 0.707 -3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.065 2.186 -2.682 1.00 0.00 H new ATOM 45 N GLU A 4 2.324 3.220 -7.380 1.00 0.00 N ATOM 46 CA GLU A 4 2.800 3.112 -8.787 1.00 0.00 C ATOM 47 C GLU A 4 4.169 3.780 -8.919 1.00 0.00 C ATOM 48 O GLU A 4 5.021 3.332 -9.661 1.00 0.00 O ATOM 49 CB GLU A 4 1.802 3.806 -9.716 1.00 0.00 C ATOM 50 CG GLU A 4 1.307 2.812 -10.768 1.00 0.00 C ATOM 51 CD GLU A 4 0.585 1.654 -10.077 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.534 1.859 -9.637 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.164 0.583 -9.998 1.00 0.00 O ATOM 0 H GLU A 4 1.524 3.837 -7.239 1.00 0.00 H new ATOM 0 HA GLU A 4 2.884 2.060 -9.061 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.961 4.191 -9.140 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.274 4.660 -10.201 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.633 3.310 -11.465 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.147 2.435 -11.351 1.00 0.00 H new ATOM 60 N GLN A 5 4.382 4.858 -8.218 1.00 0.00 N ATOM 61 CA GLN A 5 5.690 5.566 -8.314 1.00 0.00 C ATOM 62 C GLN A 5 6.739 4.874 -7.440 1.00 0.00 C ATOM 63 O GLN A 5 7.900 4.808 -7.793 1.00 0.00 O ATOM 64 CB GLN A 5 5.519 7.014 -7.851 1.00 0.00 C ATOM 65 CG GLN A 5 6.755 7.824 -8.247 1.00 0.00 C ATOM 66 CD GLN A 5 6.441 9.318 -8.147 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.513 9.711 -7.469 1.00 0.00 O ATOM 68 NE2 GLN A 5 7.181 10.172 -8.798 1.00 0.00 N ATOM 0 H GLN A 5 3.706 5.281 -7.582 1.00 0.00 H new ATOM 0 HA GLN A 5 6.026 5.545 -9.351 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.626 7.448 -8.301 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.379 7.048 -6.770 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.591 7.573 -7.595 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.057 7.572 -9.264 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.960 9.842 -9.367 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.981 11.170 -8.738 1.00 0.00 H new ATOM 77 N CYS A 6 6.353 4.367 -6.302 1.00 0.00 N ATOM 78 CA CYS A 6 7.353 3.696 -5.420 1.00 0.00 C ATOM 79 C CYS A 6 7.305 2.180 -5.630 1.00 0.00 C ATOM 80 O CYS A 6 7.975 1.433 -4.946 1.00 0.00 O ATOM 81 CB CYS A 6 7.049 4.017 -3.954 1.00 0.00 C ATOM 82 SG CYS A 6 8.131 5.356 -3.389 1.00 0.00 S ATOM 0 H CYS A 6 5.398 4.387 -5.945 1.00 0.00 H new ATOM 0 HA CYS A 6 8.348 4.062 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.005 4.309 -3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.199 3.130 -3.338 1.00 0.00 H new ATOM 87 N CYS A 7 6.525 1.713 -6.567 1.00 0.00 N ATOM 88 CA CYS A 7 6.456 0.242 -6.799 1.00 0.00 C ATOM 89 C CYS A 7 7.873 -0.331 -6.825 1.00 0.00 C ATOM 90 O CYS A 7 8.105 -1.452 -6.418 1.00 0.00 O ATOM 91 CB CYS A 7 5.762 -0.048 -8.131 1.00 0.00 C ATOM 92 SG CYS A 7 4.753 -1.544 -7.965 1.00 0.00 S ATOM 0 H CYS A 7 5.937 2.281 -7.177 1.00 0.00 H new ATOM 0 HA CYS A 7 5.885 -0.222 -5.995 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.136 0.797 -8.420 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.503 -0.180 -8.919 1.00 0.00 H new ATOM 97 N THR A 8 8.826 0.431 -7.293 1.00 0.00 N ATOM 98 CA THR A 8 10.226 -0.075 -7.332 1.00 0.00 C ATOM 99 C THR A 8 10.537 -0.755 -5.999 1.00 0.00 C ATOM 100 O THR A 8 11.238 -1.745 -5.940 1.00 0.00 O ATOM 101 CB THR A 8 11.189 1.096 -7.548 1.00 0.00 C ATOM 102 OG1 THR A 8 10.985 2.068 -6.532 1.00 0.00 O ATOM 103 CG2 THR A 8 10.933 1.725 -8.918 1.00 0.00 C ATOM 0 H THR A 8 8.695 1.378 -7.648 1.00 0.00 H new ATOM 0 HA THR A 8 10.342 -0.787 -8.149 1.00 0.00 H new ATOM 0 HB THR A 8 12.216 0.734 -7.504 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.602 2.817 -6.668 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.619 2.558 -9.070 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.091 0.978 -9.696 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.906 2.087 -8.966 1.00 0.00 H new ATOM 111 N SER A 9 10.006 -0.230 -4.929 1.00 0.00 N ATOM 112 CA SER A 9 10.248 -0.838 -3.592 1.00 0.00 C ATOM 113 C SER A 9 9.366 -0.148 -2.556 1.00 0.00 C ATOM 114 O SER A 9 8.341 0.420 -2.879 1.00 0.00 O ATOM 115 CB SER A 9 11.707 -0.658 -3.190 1.00 0.00 C ATOM 116 OG SER A 9 12.518 -0.611 -4.356 1.00 0.00 O ATOM 0 H SER A 9 9.412 0.599 -4.925 1.00 0.00 H new ATOM 0 HA SER A 9 10.013 -1.901 -3.641 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.826 0.260 -2.614 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.022 -1.480 -2.548 1.00 0.00 H new ATOM 0 HG SER A 9 12.444 -1.460 -4.840 1.00 0.00 H new ATOM 122 N ILE A 10 9.762 -0.188 -1.312 1.00 0.00 N ATOM 123 CA ILE A 10 8.949 0.463 -0.246 1.00 0.00 C ATOM 124 C ILE A 10 9.652 1.733 0.219 1.00 0.00 C ATOM 125 O ILE A 10 10.709 1.696 0.817 1.00 0.00 O ATOM 126 CB ILE A 10 8.749 -0.529 0.929 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.733 0.196 2.289 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.882 -1.558 0.940 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.435 0.991 2.447 1.00 0.00 C ATOM 0 H ILE A 10 10.615 -0.644 -0.988 1.00 0.00 H new ATOM 0 HA ILE A 10 7.968 0.735 -0.635 1.00 0.00 H new ATOM 0 HB ILE A 10 7.787 -1.019 0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.825 -0.529 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.590 0.866 2.363 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.735 -2.252 1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.882 -2.110 -0.000 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.837 -1.046 1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.435 1.499 3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.361 1.729 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.584 0.312 2.394 1.00 0.00 H new ATOM 141 N CYS A 11 9.050 2.859 -0.034 1.00 0.00 N ATOM 142 CA CYS A 11 9.651 4.137 0.412 1.00 0.00 C ATOM 143 C CYS A 11 8.905 4.567 1.668 1.00 0.00 C ATOM 144 O CYS A 11 7.705 4.747 1.649 1.00 0.00 O ATOM 145 CB CYS A 11 9.485 5.202 -0.680 1.00 0.00 C ATOM 146 SG CYS A 11 9.569 4.424 -2.317 1.00 0.00 S ATOM 0 H CYS A 11 8.164 2.946 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 11 10.716 4.017 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.530 5.714 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.265 5.957 -0.586 1.00 0.00 H new ATOM 151 N SER A 12 9.592 4.716 2.762 1.00 0.00 N ATOM 152 CA SER A 12 8.906 5.112 4.015 1.00 0.00 C ATOM 153 C SER A 12 7.641 4.268 4.187 1.00 0.00 C ATOM 154 O SER A 12 6.600 4.584 3.654 1.00 0.00 O ATOM 155 CB SER A 12 8.527 6.592 3.944 1.00 0.00 C ATOM 156 OG SER A 12 8.260 7.072 5.255 1.00 0.00 O ATOM 0 H SER A 12 10.600 4.580 2.841 1.00 0.00 H new ATOM 0 HA SER A 12 9.571 4.950 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.337 7.165 3.492 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.650 6.725 3.310 1.00 0.00 H new ATOM 0 HG SER A 12 8.018 8.021 5.213 1.00 0.00 H new ATOM 162 N LEU A 13 7.705 3.208 4.946 1.00 0.00 N ATOM 163 CA LEU A 13 6.478 2.391 5.147 1.00 0.00 C ATOM 164 C LEU A 13 5.399 3.349 5.613 1.00 0.00 C ATOM 165 O LEU A 13 4.227 3.181 5.341 1.00 0.00 O ATOM 166 CB LEU A 13 6.728 1.321 6.213 1.00 0.00 C ATOM 167 CG LEU A 13 5.433 0.553 6.480 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.306 -0.599 5.481 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.460 -0.010 7.903 1.00 0.00 C ATOM 0 H LEU A 13 8.541 2.877 5.428 1.00 0.00 H new ATOM 0 HA LEU A 13 6.186 1.881 4.229 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.507 0.636 5.880 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.084 1.785 7.133 1.00 0.00 H new ATOM 0 HG LEU A 13 4.583 1.226 6.369 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.383 -1.146 5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.289 -0.201 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.156 -1.272 5.592 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.537 -0.558 8.095 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.311 -0.682 8.012 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.551 0.809 8.617 1.00 0.00 H new ATOM 181 N TYR A 14 5.810 4.383 6.282 1.00 0.00 N ATOM 182 CA TYR A 14 4.841 5.405 6.742 1.00 0.00 C ATOM 183 C TYR A 14 4.198 6.018 5.502 1.00 0.00 C ATOM 184 O TYR A 14 3.034 6.365 5.497 1.00 0.00 O ATOM 185 CB TYR A 14 5.570 6.490 7.540 1.00 0.00 C ATOM 186 CG TYR A 14 5.045 6.513 8.955 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.174 5.380 9.768 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.430 7.667 9.455 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.688 5.401 11.081 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.944 7.688 10.768 1.00 0.00 C ATOM 191 CZ TYR A 14 4.073 6.555 11.581 1.00 0.00 C ATOM 192 OH TYR A 14 3.593 6.577 12.875 1.00 0.00 O ATOM 0 H TYR A 14 6.782 4.565 6.531 1.00 0.00 H new ATOM 0 HA TYR A 14 4.084 4.956 7.385 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.643 6.296 7.542 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.423 7.463 7.070 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.648 4.490 9.382 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.330 8.541 8.828 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.788 4.527 11.708 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.470 8.578 11.154 1.00 0.00 H new ATOM 0 HH TYR A 14 3.197 7.454 13.062 1.00 0.00 H new ATOM 202 N GLN A 15 4.950 6.131 4.435 1.00 0.00 N ATOM 203 CA GLN A 15 4.377 6.694 3.183 1.00 0.00 C ATOM 204 C GLN A 15 3.313 5.726 2.663 1.00 0.00 C ATOM 205 O GLN A 15 2.220 6.122 2.313 1.00 0.00 O ATOM 206 CB GLN A 15 5.478 6.862 2.133 1.00 0.00 C ATOM 207 CG GLN A 15 6.117 8.244 2.280 1.00 0.00 C ATOM 208 CD GLN A 15 5.470 9.213 1.290 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.337 9.615 1.468 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.146 9.608 0.246 1.00 0.00 N ATOM 0 H GLN A 15 5.931 5.858 4.381 1.00 0.00 H new ATOM 0 HA GLN A 15 3.934 7.670 3.382 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.233 6.086 2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.061 6.747 1.132 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.989 8.609 3.299 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.190 8.182 2.096 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.097 9.271 0.097 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.723 10.254 -0.421 1.00 0.00 H new ATOM 219 N LEU A 16 3.614 4.452 2.640 1.00 0.00 N ATOM 220 CA LEU A 16 2.605 3.466 2.178 1.00 0.00 C ATOM 221 C LEU A 16 1.521 3.395 3.243 1.00 0.00 C ATOM 222 O LEU A 16 0.341 3.389 2.953 1.00 0.00 O ATOM 223 CB LEU A 16 3.258 2.092 2.010 1.00 0.00 C ATOM 224 CG LEU A 16 3.710 1.916 0.560 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.494 0.610 0.424 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.483 1.871 -0.354 1.00 0.00 C ATOM 0 H LEU A 16 4.512 4.059 2.921 1.00 0.00 H new ATOM 0 HA LEU A 16 2.185 3.765 1.217 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.111 1.998 2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.552 1.307 2.280 1.00 0.00 H new ATOM 0 HG LEU A 16 4.347 2.753 0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.816 0.485 -0.610 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.368 0.641 1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.858 -0.228 0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.804 1.746 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.846 1.034 -0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.924 2.802 -0.258 1.00 0.00 H new ATOM 238 N GLU A 17 1.920 3.365 4.485 1.00 0.00 N ATOM 239 CA GLU A 17 0.921 3.322 5.581 1.00 0.00 C ATOM 240 C GLU A 17 0.079 4.599 5.523 1.00 0.00 C ATOM 241 O GLU A 17 -1.118 4.573 5.703 1.00 0.00 O ATOM 242 CB GLU A 17 1.640 3.241 6.930 1.00 0.00 C ATOM 243 CG GLU A 17 0.619 2.973 8.038 1.00 0.00 C ATOM 244 CD GLU A 17 0.813 3.988 9.167 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.834 5.172 8.876 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.937 3.563 10.304 1.00 0.00 O ATOM 0 H GLU A 17 2.895 3.369 4.785 1.00 0.00 H new ATOM 0 HA GLU A 17 0.281 2.447 5.468 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.386 2.447 6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.171 4.172 7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.393 3.045 7.640 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.740 1.960 8.421 1.00 0.00 H new ATOM 253 N ASN A 18 0.701 5.717 5.260 1.00 0.00 N ATOM 254 CA ASN A 18 -0.060 6.998 5.177 1.00 0.00 C ATOM 255 C ASN A 18 -1.182 6.857 4.145 1.00 0.00 C ATOM 256 O ASN A 18 -2.137 7.608 4.142 1.00 0.00 O ATOM 257 CB ASN A 18 0.884 8.125 4.753 1.00 0.00 C ATOM 258 CG ASN A 18 1.611 8.672 5.982 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.470 8.148 7.069 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.389 9.713 5.855 1.00 0.00 N ATOM 0 H ASN A 18 1.705 5.799 5.099 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.489 7.231 6.152 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.606 7.754 4.025 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.321 8.921 4.266 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.878 10.086 6.668 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.507 10.153 4.942 1.00 0.00 H new ATOM 267 N TYR A 19 -1.068 5.898 3.266 1.00 0.00 N ATOM 268 CA TYR A 19 -2.117 5.696 2.224 1.00 0.00 C ATOM 269 C TYR A 19 -3.479 5.426 2.880 1.00 0.00 C ATOM 270 O TYR A 19 -4.494 5.409 2.213 1.00 0.00 O ATOM 271 CB TYR A 19 -1.724 4.503 1.348 1.00 0.00 C ATOM 272 CG TYR A 19 -2.404 4.590 -0.004 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.389 5.558 -0.245 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.042 3.697 -1.020 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.006 5.633 -1.500 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.661 3.771 -2.274 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.641 4.740 -2.514 1.00 0.00 C ATOM 278 OH TYR A 19 -4.249 4.815 -3.750 1.00 0.00 O ATOM 0 H TYR A 19 -0.288 5.242 3.224 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.197 6.597 1.616 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.642 4.481 1.217 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.004 3.573 1.843 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.672 6.246 0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.284 2.950 -0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.764 6.380 -1.685 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.382 3.080 -3.056 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.880 4.124 -4.339 1.00 0.00 H new ATOM 288 N CYS A 20 -3.502 5.206 4.175 1.00 0.00 N ATOM 289 CA CYS A 20 -4.793 4.932 4.898 1.00 0.00 C ATOM 290 C CYS A 20 -5.971 5.574 4.160 1.00 0.00 C ATOM 291 O CYS A 20 -5.884 6.689 3.685 1.00 0.00 O ATOM 292 CB CYS A 20 -4.728 5.526 6.309 1.00 0.00 C ATOM 293 SG CYS A 20 -3.355 4.794 7.233 1.00 0.00 S ATOM 0 H CYS A 20 -2.674 5.204 4.770 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.936 3.852 4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.601 6.607 6.251 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.667 5.343 6.832 1.00 0.00 H new ATOM 298 N ASN A 21 -7.071 4.880 4.059 1.00 0.00 N ATOM 299 CA ASN A 21 -8.250 5.454 3.350 1.00 0.00 C ATOM 300 C ASN A 21 -8.557 6.844 3.912 1.00 0.00 C ATOM 301 O ASN A 21 -8.424 7.019 5.112 1.00 0.00 O ATOM 302 CB ASN A 21 -9.461 4.540 3.550 1.00 0.00 C ATOM 303 CG ASN A 21 -9.975 4.676 4.986 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.422 4.095 5.898 1.00 0.00 O ATOM 305 ND2 ASN A 21 -11.017 5.424 5.224 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.921 7.710 3.133 1.00 0.00 O ATOM 0 H ASN A 21 -7.205 3.942 4.436 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.030 5.535 2.285 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.249 4.804 2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.186 3.505 3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.368 5.521 6.177 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.481 5.912 4.457 1.00 0.00 H new ATOM 383 N HIS B 5 7.981 -5.090 -0.753 1.00 0.00 N ATOM 384 CA HIS B 5 6.765 -5.902 -1.091 1.00 0.00 C ATOM 385 C HIS B 5 7.042 -6.809 -2.297 1.00 0.00 C ATOM 386 O HIS B 5 7.338 -7.978 -2.151 1.00 0.00 O ATOM 387 CB HIS B 5 5.586 -4.974 -1.427 1.00 0.00 C ATOM 388 CG HIS B 5 6.093 -3.653 -1.942 1.00 0.00 C ATOM 389 ND1 HIS B 5 6.584 -2.673 -1.098 1.00 0.00 N ATOM 390 CD2 HIS B 5 6.201 -3.139 -3.211 1.00 0.00 C ATOM 391 CE1 HIS B 5 6.966 -1.638 -1.860 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.753 -1.866 -3.156 1.00 0.00 N ATOM 0 HA HIS B 5 6.516 -6.516 -0.226 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.947 -5.443 -2.175 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.974 -4.816 -0.539 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.902 -3.648 -4.115 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.396 -0.727 -1.470 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.952 -1.241 -3.937 1.00 0.00 H new ATOM 400 N LEU B 6 6.945 -6.277 -3.484 1.00 0.00 N ATOM 401 CA LEU B 6 7.196 -7.100 -4.702 1.00 0.00 C ATOM 402 C LEU B 6 6.700 -6.343 -5.940 1.00 0.00 C ATOM 403 O LEU B 6 7.151 -6.582 -7.042 1.00 0.00 O ATOM 404 CB LEU B 6 6.448 -8.430 -4.587 1.00 0.00 C ATOM 405 CG LEU B 6 7.443 -9.586 -4.699 1.00 0.00 C ATOM 406 CD1 LEU B 6 7.615 -10.248 -3.330 1.00 0.00 C ATOM 407 CD2 LEU B 6 6.916 -10.618 -5.700 1.00 0.00 C ATOM 0 H LEU B 6 6.702 -5.303 -3.664 1.00 0.00 H new ATOM 0 HA LEU B 6 8.265 -7.292 -4.794 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.920 -8.481 -3.635 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.696 -8.506 -5.373 1.00 0.00 H new ATOM 0 HG LEU B 6 8.405 -9.204 -5.041 1.00 0.00 H new ATOM 0 HD11 LEU B 6 8.324 -11.072 -3.411 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.990 -9.515 -2.616 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.653 -10.630 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.625 -11.442 -5.780 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.954 -10.999 -5.357 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.794 -10.149 -6.676 1.00 0.00 H new ATOM 419 N CYS B 7 5.773 -5.436 -5.765 1.00 0.00 N ATOM 420 CA CYS B 7 5.243 -4.663 -6.926 1.00 0.00 C ATOM 421 C CYS B 7 4.413 -5.589 -7.816 1.00 0.00 C ATOM 422 O CYS B 7 4.939 -6.366 -8.587 1.00 0.00 O ATOM 423 CB CYS B 7 6.407 -4.077 -7.728 1.00 0.00 C ATOM 424 SG CYS B 7 5.769 -2.953 -8.998 1.00 0.00 S ATOM 0 H CYS B 7 5.359 -5.197 -4.864 1.00 0.00 H new ATOM 0 HA CYS B 7 4.613 -3.849 -6.566 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.086 -3.543 -7.064 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.981 -4.879 -8.193 1.00 0.00 H new ATOM 429 N GLY B 8 3.115 -5.512 -7.706 1.00 0.00 N ATOM 430 CA GLY B 8 2.239 -6.386 -8.535 1.00 0.00 C ATOM 431 C GLY B 8 1.184 -7.042 -7.640 1.00 0.00 C ATOM 432 O GLY B 8 0.327 -7.768 -8.103 1.00 0.00 O ATOM 0 H GLY B 8 2.622 -4.879 -7.076 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.756 -5.799 -9.316 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.836 -7.150 -9.033 1.00 0.00 H new ATOM 436 N SER B 9 1.242 -6.792 -6.359 1.00 0.00 N ATOM 437 CA SER B 9 0.247 -7.398 -5.432 1.00 0.00 C ATOM 438 C SER B 9 0.685 -7.142 -3.988 1.00 0.00 C ATOM 439 O SER B 9 -0.109 -6.783 -3.141 1.00 0.00 O ATOM 440 CB SER B 9 0.167 -8.905 -5.682 1.00 0.00 C ATOM 441 OG SER B 9 -1.140 -9.237 -6.132 1.00 0.00 O ATOM 0 H SER B 9 1.938 -6.193 -5.915 1.00 0.00 H new ATOM 0 HA SER B 9 -0.733 -6.952 -5.603 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.907 -9.202 -6.426 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.399 -9.450 -4.767 1.00 0.00 H new ATOM 0 HG SER B 9 -1.273 -8.888 -7.038 1.00 0.00 H new ATOM 447 N HIS B 10 1.945 -7.324 -3.703 1.00 0.00 N ATOM 448 CA HIS B 10 2.438 -7.093 -2.320 1.00 0.00 C ATOM 449 C HIS B 10 2.413 -5.596 -2.009 1.00 0.00 C ATOM 450 O HIS B 10 2.087 -5.188 -0.912 1.00 0.00 O ATOM 451 CB HIS B 10 3.871 -7.615 -2.194 1.00 0.00 C ATOM 452 CG HIS B 10 3.850 -9.114 -2.064 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.112 -9.919 -2.917 1.00 0.00 N ATOM 454 CD2 HIS B 10 4.472 -9.967 -1.187 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.306 -11.196 -2.538 1.00 0.00 C ATOM 456 NE2 HIS B 10 4.127 -11.281 -1.487 1.00 0.00 N ATOM 0 H HIS B 10 2.655 -7.624 -4.372 1.00 0.00 H new ATOM 0 HA HIS B 10 1.795 -7.620 -1.615 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.454 -7.323 -3.068 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.356 -7.171 -1.325 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.130 -9.664 -0.386 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.853 -12.048 -3.024 1.00 0.00 H new ATOM 0 HE2 HIS B 10 4.435 -12.127 -1.008 1.00 0.00 H new ATOM 464 N LEU B 11 2.754 -4.771 -2.962 1.00 0.00 N ATOM 465 CA LEU B 11 2.746 -3.306 -2.701 1.00 0.00 C ATOM 466 C LEU B 11 1.343 -2.877 -2.276 1.00 0.00 C ATOM 467 O LEU B 11 1.171 -2.166 -1.306 1.00 0.00 O ATOM 468 CB LEU B 11 3.146 -2.548 -3.969 1.00 0.00 C ATOM 469 CG LEU B 11 3.101 -1.039 -3.703 1.00 0.00 C ATOM 470 CD1 LEU B 11 3.692 -0.729 -2.323 1.00 0.00 C ATOM 471 CD2 LEU B 11 3.916 -0.313 -4.773 1.00 0.00 C ATOM 0 H LEU B 11 3.036 -5.047 -3.903 1.00 0.00 H new ATOM 0 HA LEU B 11 3.458 -3.078 -1.908 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.148 -2.843 -4.280 1.00 0.00 H new ATOM 0 HB3 LEU B 11 2.471 -2.804 -4.786 1.00 0.00 H new ATOM 0 HG LEU B 11 2.064 -0.703 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.655 0.346 -2.144 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.114 -1.244 -1.556 1.00 0.00 H new ATOM 0 HD13 LEU B 11 4.727 -1.067 -2.286 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.886 0.761 -4.587 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.949 -0.658 -4.740 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.494 -0.523 -5.756 1.00 0.00 H new ATOM 483 N VAL B 12 0.336 -3.311 -2.982 1.00 0.00 N ATOM 484 CA VAL B 12 -1.049 -2.932 -2.595 1.00 0.00 C ATOM 485 C VAL B 12 -1.366 -3.587 -1.256 1.00 0.00 C ATOM 486 O VAL B 12 -1.889 -2.963 -0.354 1.00 0.00 O ATOM 487 CB VAL B 12 -2.039 -3.411 -3.659 1.00 0.00 C ATOM 488 CG1 VAL B 12 -1.872 -4.917 -3.875 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.467 -3.120 -3.193 1.00 0.00 C ATOM 0 H VAL B 12 0.412 -3.908 -3.805 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.132 -1.848 -2.511 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.846 -2.887 -4.595 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.578 -5.256 -4.633 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -0.855 -5.126 -4.207 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.064 -5.442 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.173 -3.461 -3.950 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.658 -3.644 -2.256 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.588 -2.048 -3.040 1.00 0.00 H new ATOM 499 N GLU B 13 -1.028 -4.837 -1.109 1.00 0.00 N ATOM 500 CA GLU B 13 -1.283 -5.519 0.183 1.00 0.00 C ATOM 501 C GLU B 13 -0.613 -4.704 1.285 1.00 0.00 C ATOM 502 O GLU B 13 -1.062 -4.673 2.414 1.00 0.00 O ATOM 503 CB GLU B 13 -0.689 -6.929 0.148 1.00 0.00 C ATOM 504 CG GLU B 13 -1.455 -7.830 1.119 1.00 0.00 C ATOM 505 CD GLU B 13 -2.826 -8.165 0.529 1.00 0.00 C ATOM 506 OE1 GLU B 13 -2.913 -9.138 -0.202 1.00 0.00 O ATOM 507 OE2 GLU B 13 -3.766 -7.443 0.819 1.00 0.00 O ATOM 0 H GLU B 13 -0.588 -5.412 -1.827 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.354 -5.597 0.367 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.746 -7.334 -0.862 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.366 -6.897 0.420 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.893 -8.745 1.303 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.573 -7.330 2.080 1.00 0.00 H new ATOM 514 N ALA B 14 0.463 -4.036 0.959 1.00 0.00 N ATOM 515 CA ALA B 14 1.165 -3.214 1.980 1.00 0.00 C ATOM 516 C ALA B 14 0.226 -2.110 2.460 1.00 0.00 C ATOM 517 O ALA B 14 0.062 -1.890 3.643 1.00 0.00 O ATOM 518 CB ALA B 14 2.418 -2.589 1.363 1.00 0.00 C ATOM 0 H ALA B 14 0.883 -4.026 0.030 1.00 0.00 H new ATOM 0 HA ALA B 14 1.456 -3.842 2.822 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.931 -1.987 2.113 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.084 -3.378 1.013 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.133 -1.956 0.523 1.00 0.00 H new ATOM 524 N LEU B 15 -0.409 -1.429 1.547 1.00 0.00 N ATOM 525 CA LEU B 15 -1.359 -0.353 1.948 1.00 0.00 C ATOM 526 C LEU B 15 -2.575 -1.008 2.594 1.00 0.00 C ATOM 527 O LEU B 15 -3.053 -0.581 3.621 1.00 0.00 O ATOM 528 CB LEU B 15 -1.776 0.452 0.707 1.00 0.00 C ATOM 529 CG LEU B 15 -3.055 1.278 0.961 1.00 0.00 C ATOM 530 CD1 LEU B 15 -4.278 0.460 0.564 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.182 1.692 2.435 1.00 0.00 C ATOM 0 H LEU B 15 -0.312 -1.570 0.542 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.890 0.329 2.657 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.964 1.119 0.417 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.943 -0.228 -0.128 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.991 2.184 0.358 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -5.180 1.044 0.744 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.216 0.203 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.313 -0.454 1.157 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.095 2.272 2.573 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.220 0.801 3.061 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.321 2.298 2.718 1.00 0.00 H new ATOM 543 N TYR B 16 -3.070 -2.055 2.013 1.00 0.00 N ATOM 544 CA TYR B 16 -4.245 -2.731 2.614 1.00 0.00 C ATOM 545 C TYR B 16 -3.903 -3.118 4.052 1.00 0.00 C ATOM 546 O TYR B 16 -4.663 -2.885 4.971 1.00 0.00 O ATOM 547 CB TYR B 16 -4.574 -3.992 1.812 1.00 0.00 C ATOM 548 CG TYR B 16 -5.747 -3.721 0.900 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.600 -2.860 -0.194 1.00 0.00 C ATOM 550 CD2 TYR B 16 -6.982 -4.333 1.149 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.688 -2.611 -1.040 1.00 0.00 C ATOM 552 CE2 TYR B 16 -8.069 -4.084 0.303 1.00 0.00 C ATOM 553 CZ TYR B 16 -7.922 -3.223 -0.791 1.00 0.00 C ATOM 554 OH TYR B 16 -8.994 -2.978 -1.625 1.00 0.00 O ATOM 0 H TYR B 16 -2.716 -2.472 1.152 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.106 -2.063 2.601 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.708 -4.298 1.226 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.808 -4.814 2.488 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.648 -2.388 -0.386 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -7.096 -4.997 1.993 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.575 -1.947 -1.884 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -9.021 -4.556 0.494 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.774 -3.482 -1.312 1.00 0.00 H new ATOM 564 N LEU B 17 -2.766 -3.724 4.245 1.00 0.00 N ATOM 565 CA LEU B 17 -2.360 -4.152 5.615 1.00 0.00 C ATOM 566 C LEU B 17 -2.030 -2.953 6.508 1.00 0.00 C ATOM 567 O LEU B 17 -2.459 -2.887 7.643 1.00 0.00 O ATOM 568 CB LEU B 17 -1.142 -5.072 5.522 1.00 0.00 C ATOM 569 CG LEU B 17 -1.244 -6.164 6.588 1.00 0.00 C ATOM 570 CD1 LEU B 17 0.073 -6.941 6.651 1.00 0.00 C ATOM 571 CD2 LEU B 17 -1.521 -5.522 7.949 1.00 0.00 C ATOM 0 H LEU B 17 -2.095 -3.943 3.509 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.199 -4.683 6.064 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.087 -5.521 4.530 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.227 -4.497 5.662 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.056 -6.845 6.334 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.000 -7.719 7.411 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.273 -7.398 5.682 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.885 -6.260 6.906 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.594 -6.299 8.710 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.708 -4.841 8.202 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.458 -4.968 7.906 1.00 0.00 H new ATOM 583 N VAL B 18 -1.267 -2.012 6.028 1.00 0.00 N ATOM 584 CA VAL B 18 -0.924 -0.844 6.893 1.00 0.00 C ATOM 585 C VAL B 18 -2.223 -0.211 7.372 1.00 0.00 C ATOM 586 O VAL B 18 -2.389 0.106 8.533 1.00 0.00 O ATOM 587 CB VAL B 18 -0.127 0.192 6.095 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.234 -0.376 5.685 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.915 0.556 4.853 1.00 0.00 C ATOM 0 H VAL B 18 -0.870 -1.997 5.089 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.320 -1.177 7.737 1.00 0.00 H new ATOM 0 HB VAL B 18 0.038 1.074 6.714 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.786 0.374 5.119 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.799 -0.646 6.577 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.087 -1.262 5.067 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.360 1.294 4.273 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -1.073 -0.337 4.248 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.879 0.973 5.143 1.00 0.00 H new ATOM 599 N CYS B 19 -3.147 -0.036 6.479 1.00 0.00 N ATOM 600 CA CYS B 19 -4.452 0.565 6.858 1.00 0.00 C ATOM 601 C CYS B 19 -5.270 0.755 5.590 1.00 0.00 C ATOM 602 O CYS B 19 -5.984 1.726 5.432 1.00 0.00 O ATOM 603 CB CYS B 19 -4.222 1.918 7.528 1.00 0.00 C ATOM 604 SG CYS B 19 -3.170 2.936 6.468 1.00 0.00 S ATOM 0 H CYS B 19 -3.056 -0.285 5.494 1.00 0.00 H new ATOM 0 HA CYS B 19 -4.979 -0.086 7.556 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -5.175 2.418 7.702 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.752 1.780 8.502 1.00 0.00 H new ATOM 609 N GLY B 20 -5.157 -0.164 4.676 1.00 0.00 N ATOM 610 CA GLY B 20 -5.916 -0.036 3.401 1.00 0.00 C ATOM 611 C GLY B 20 -7.046 -1.065 3.377 1.00 0.00 C ATOM 612 O GLY B 20 -7.474 -1.509 2.330 1.00 0.00 O ATOM 0 H GLY B 20 -4.574 -0.997 4.755 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.324 0.970 3.307 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -5.250 -0.191 2.552 1.00 0.00 H new ATOM 616 N GLU B 21 -7.525 -1.455 4.526 1.00 0.00 N ATOM 617 CA GLU B 21 -8.625 -2.461 4.574 1.00 0.00 C ATOM 618 C GLU B 21 -9.731 -1.988 5.526 1.00 0.00 C ATOM 619 O GLU B 21 -10.839 -2.486 5.495 1.00 0.00 O ATOM 620 CB GLU B 21 -8.069 -3.798 5.067 1.00 0.00 C ATOM 621 CG GLU B 21 -8.797 -4.945 4.364 1.00 0.00 C ATOM 622 CD GLU B 21 -8.676 -6.218 5.203 1.00 0.00 C ATOM 623 OE1 GLU B 21 -9.231 -6.243 6.289 1.00 0.00 O ATOM 624 OE2 GLU B 21 -8.031 -7.146 4.745 1.00 0.00 O ATOM 0 H GLU B 21 -7.203 -1.121 5.434 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.042 -2.580 3.574 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.999 -3.855 4.866 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -8.195 -3.880 6.146 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.847 -4.690 4.221 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.371 -5.108 3.374 1.00 0.00 H new ATOM 631 N ARG B 22 -9.445 -1.037 6.376 1.00 0.00 N ATOM 632 CA ARG B 22 -10.483 -0.550 7.324 1.00 0.00 C ATOM 633 C ARG B 22 -11.473 0.349 6.584 1.00 0.00 C ATOM 634 O ARG B 22 -12.670 0.143 6.628 1.00 0.00 O ATOM 635 CB ARG B 22 -9.815 0.244 8.448 1.00 0.00 C ATOM 636 CG ARG B 22 -8.935 -0.689 9.281 1.00 0.00 C ATOM 637 CD ARG B 22 -8.157 0.129 10.313 1.00 0.00 C ATOM 638 NE ARG B 22 -9.036 0.422 11.480 1.00 0.00 N ATOM 639 CZ ARG B 22 -8.759 -0.086 12.649 1.00 0.00 C ATOM 640 NH1 ARG B 22 -7.722 0.341 13.317 1.00 0.00 N ATOM 641 NH2 ARG B 22 -9.518 -1.022 13.151 1.00 0.00 N ATOM 0 H ARG B 22 -8.537 -0.578 6.453 1.00 0.00 H new ATOM 0 HA ARG B 22 -11.015 -1.402 7.747 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -9.213 1.051 8.029 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.573 0.707 9.080 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -9.551 -1.435 9.783 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -8.244 -1.229 8.633 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -7.274 -0.421 10.638 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -7.806 1.059 9.866 1.00 0.00 H new ATOM 0 HE ARG B 22 -9.854 1.020 11.365 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -7.128 1.072 12.925 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -7.505 -0.056 14.231 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -10.328 -1.356 12.629 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -9.301 -1.419 14.065 1.00 0.00 H new ATOM 655 N GLY B 23 -10.981 1.343 5.903 1.00 0.00 N ATOM 656 CA GLY B 23 -11.887 2.259 5.154 1.00 0.00 C ATOM 657 C GLY B 23 -11.533 2.213 3.668 1.00 0.00 C ATOM 658 O GLY B 23 -11.736 3.164 2.940 1.00 0.00 O ATOM 0 H GLY B 23 -9.988 1.563 5.831 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -12.926 1.963 5.302 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.788 3.277 5.532 1.00 0.00 H new ATOM 662 N PHE B 24 -10.999 1.112 3.216 1.00 0.00 N ATOM 663 CA PHE B 24 -10.625 0.995 1.780 1.00 0.00 C ATOM 664 C PHE B 24 -11.821 0.479 0.979 1.00 0.00 C ATOM 665 O PHE B 24 -11.687 0.048 -0.149 1.00 0.00 O ATOM 666 CB PHE B 24 -9.457 0.017 1.644 1.00 0.00 C ATOM 667 CG PHE B 24 -8.362 0.652 0.822 1.00 0.00 C ATOM 668 CD1 PHE B 24 -7.781 1.855 1.241 1.00 0.00 C ATOM 669 CD2 PHE B 24 -7.934 0.044 -0.364 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.775 2.452 0.473 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.925 0.639 -1.131 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.347 1.844 -0.714 1.00 0.00 C ATOM 0 H PHE B 24 -10.805 0.286 3.782 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.332 1.972 1.397 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -9.077 -0.252 2.630 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -9.794 -0.905 1.170 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.109 2.322 2.157 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.382 -0.884 -0.687 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.329 3.381 0.795 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.593 0.168 -2.044 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.571 2.305 -1.308 1.00 0.00 H new