USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -57:sc= 1.22 USER MOD Single : A 9 SER OG : rot 180:sc= 0.151 USER MOD Single : A 12 SER OG : rot 180:sc= 0.308 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.576 K(o=0.58,f=-4!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 19 TYR OH : rot -79:sc= 0.0306 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : B 5 HIS : no HE2:sc= 0.356 K(o=0.36,f=-1.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 11.161 -7.272 2.735 1.00 0.00 N ATOM 11 CA ILE A 2 11.771 -7.951 1.576 1.00 0.00 C ATOM 12 C ILE A 2 11.993 -7.043 0.358 1.00 0.00 C ATOM 13 O ILE A 2 13.100 -7.009 -0.179 1.00 0.00 O ATOM 14 CB ILE A 2 10.955 -9.218 1.215 1.00 0.00 C ATOM 15 CG1 ILE A 2 11.765 -10.091 0.233 1.00 0.00 C ATOM 16 CG2 ILE A 2 9.517 -8.924 0.743 1.00 0.00 C ATOM 17 CD1 ILE A 2 11.032 -11.330 -0.284 1.00 0.00 C ATOM 0 HA ILE A 2 12.775 -8.246 1.880 1.00 0.00 H new ATOM 0 HB ILE A 2 10.802 -9.789 2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.057 -9.478 -0.619 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.683 -10.410 0.726 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.012 -9.861 0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.973 -8.406 1.533 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.548 -8.297 -0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.681 -11.879 -0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.764 -11.971 0.556 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.128 -11.025 -0.810 1.00 0.00 H new ATOM 29 N VAL A 3 10.972 -6.285 -0.057 1.00 0.00 N ATOM 30 CA VAL A 3 10.969 -5.541 -1.333 1.00 0.00 C ATOM 31 C VAL A 3 12.051 -4.463 -1.417 1.00 0.00 C ATOM 32 O VAL A 3 12.566 -4.185 -2.496 1.00 0.00 O ATOM 33 CB VAL A 3 9.572 -4.965 -1.615 1.00 0.00 C ATOM 34 CG1 VAL A 3 9.172 -3.821 -0.675 1.00 0.00 C ATOM 35 CG2 VAL A 3 9.405 -4.499 -3.066 1.00 0.00 C ATOM 0 H VAL A 3 10.115 -6.166 0.484 1.00 0.00 H new ATOM 0 HA VAL A 3 11.218 -6.260 -2.114 1.00 0.00 H new ATOM 0 HB VAL A 3 8.902 -5.804 -1.428 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.175 -3.467 -0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.172 -4.179 0.354 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.885 -3.002 -0.774 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.400 -4.102 -3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 3 10.137 -3.721 -3.285 1.00 0.00 H new ATOM 0 HG23 VAL A 3 9.560 -5.342 -3.739 1.00 0.00 H new ATOM 45 N GLU A 4 12.445 -3.900 -0.274 1.00 0.00 N ATOM 46 CA GLU A 4 13.568 -2.970 -0.191 1.00 0.00 C ATOM 47 C GLU A 4 14.879 -3.713 0.068 1.00 0.00 C ATOM 48 O GLU A 4 15.848 -3.532 -0.675 1.00 0.00 O ATOM 49 CB GLU A 4 13.276 -1.902 0.877 1.00 0.00 C ATOM 50 CG GLU A 4 14.359 -0.814 0.928 1.00 0.00 C ATOM 51 CD GLU A 4 13.982 0.299 1.922 1.00 0.00 C ATOM 52 OE1 GLU A 4 14.273 0.161 3.137 1.00 0.00 O ATOM 53 OE2 GLU A 4 13.395 1.325 1.496 1.00 0.00 O ATOM 0 H GLU A 4 11.992 -4.078 0.622 1.00 0.00 H new ATOM 0 HA GLU A 4 13.688 -2.462 -1.148 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.310 -1.440 0.671 1.00 0.00 H new ATOM 0 HB3 GLU A 4 13.199 -2.380 1.854 1.00 0.00 H new ATOM 0 HG2 GLU A 4 15.311 -1.258 1.219 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.497 -0.387 -0.065 1.00 0.00 H new ATOM 60 N GLN A 5 14.918 -4.584 1.078 1.00 0.00 N ATOM 61 CA GLN A 5 16.176 -5.179 1.555 1.00 0.00 C ATOM 62 C GLN A 5 16.816 -6.149 0.552 1.00 0.00 C ATOM 63 O GLN A 5 18.040 -6.220 0.491 1.00 0.00 O ATOM 64 CB GLN A 5 15.967 -5.863 2.915 1.00 0.00 C ATOM 65 CG GLN A 5 15.717 -4.837 4.034 1.00 0.00 C ATOM 66 CD GLN A 5 15.584 -5.515 5.395 1.00 0.00 C ATOM 67 OE1 GLN A 5 14.495 -5.801 5.871 1.00 0.00 O ATOM 68 NE2 GLN A 5 16.673 -5.812 6.069 1.00 0.00 N ATOM 0 H GLN A 5 14.091 -4.897 1.586 1.00 0.00 H new ATOM 0 HA GLN A 5 16.880 -4.355 1.668 1.00 0.00 H new ATOM 0 HB2 GLN A 5 15.121 -6.547 2.852 1.00 0.00 H new ATOM 0 HB3 GLN A 5 16.844 -6.462 3.160 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.538 -4.120 4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 5 14.809 -4.274 3.817 1.00 0.00 H new ATOM 0 HE21 GLN A 5 17.589 -5.580 5.686 1.00 0.00 H new ATOM 0 HE22 GLN A 5 16.602 -6.274 6.975 1.00 0.00 H new ATOM 77 N CYS A 6 16.017 -6.851 -0.257 1.00 0.00 N ATOM 78 CA CYS A 6 16.501 -7.825 -1.246 1.00 0.00 C ATOM 79 C CYS A 6 16.589 -7.246 -2.672 1.00 0.00 C ATOM 80 O CYS A 6 17.023 -7.931 -3.605 1.00 0.00 O ATOM 81 CB CYS A 6 15.650 -9.098 -1.154 1.00 0.00 C ATOM 82 SG CYS A 6 15.370 -9.716 0.533 1.00 0.00 S ATOM 0 H CYS A 6 15.001 -6.759 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 6 17.532 -8.085 -1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 6 14.683 -8.905 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 6 16.133 -9.883 -1.737 1.00 0.00 H new ATOM 87 N CYS A 7 16.192 -5.981 -2.851 1.00 0.00 N ATOM 88 CA CYS A 7 16.405 -5.204 -4.073 1.00 0.00 C ATOM 89 C CYS A 7 17.646 -4.297 -3.932 1.00 0.00 C ATOM 90 O CYS A 7 18.559 -4.332 -4.761 1.00 0.00 O ATOM 91 CB CYS A 7 15.133 -4.397 -4.382 1.00 0.00 C ATOM 92 SG CYS A 7 15.243 -3.414 -5.904 1.00 0.00 S ATOM 0 H CYS A 7 15.700 -5.456 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 7 16.600 -5.875 -4.910 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.289 -5.083 -4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 7 14.923 -3.731 -3.545 1.00 0.00 H new ATOM 97 N THR A 8 17.713 -3.525 -2.838 1.00 0.00 N ATOM 98 CA THR A 8 18.782 -2.543 -2.559 1.00 0.00 C ATOM 99 C THR A 8 20.031 -3.153 -1.908 1.00 0.00 C ATOM 100 O THR A 8 21.089 -2.522 -1.893 1.00 0.00 O ATOM 101 CB THR A 8 18.270 -1.381 -1.688 1.00 0.00 C ATOM 102 OG1 THR A 8 17.954 -1.817 -0.383 1.00 0.00 O ATOM 103 CG2 THR A 8 17.026 -0.696 -2.265 1.00 0.00 C ATOM 0 H THR A 8 17.009 -3.564 -2.101 1.00 0.00 H new ATOM 0 HA THR A 8 19.078 -2.167 -3.539 1.00 0.00 H new ATOM 0 HB THR A 8 19.089 -0.662 -1.667 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.286 -2.533 -0.430 1.00 0.00 H new ATOM 0 HG21 THR A 8 16.717 0.113 -1.604 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.258 -0.291 -3.250 1.00 0.00 H new ATOM 0 HG23 THR A 8 16.218 -1.422 -2.352 1.00 0.00 H new ATOM 111 N SER A 9 19.925 -4.382 -1.394 1.00 0.00 N ATOM 112 CA SER A 9 21.012 -5.158 -0.781 1.00 0.00 C ATOM 113 C SER A 9 20.809 -6.668 -1.012 1.00 0.00 C ATOM 114 O SER A 9 19.947 -7.092 -1.792 1.00 0.00 O ATOM 115 CB SER A 9 21.094 -4.803 0.712 1.00 0.00 C ATOM 116 OG SER A 9 22.338 -5.210 1.264 1.00 0.00 O ATOM 0 H SER A 9 19.039 -4.888 -1.393 1.00 0.00 H new ATOM 0 HA SER A 9 21.962 -4.902 -1.251 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.969 -3.728 0.841 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.278 -5.286 1.250 1.00 0.00 H new ATOM 0 HG SER A 9 22.368 -4.972 2.214 1.00 0.00 H new ATOM 122 N ILE A 10 21.636 -7.486 -0.357 1.00 0.00 N ATOM 123 CA ILE A 10 21.624 -8.955 -0.416 1.00 0.00 C ATOM 124 C ILE A 10 20.754 -9.575 0.696 1.00 0.00 C ATOM 125 O ILE A 10 20.600 -8.984 1.766 1.00 0.00 O ATOM 126 CB ILE A 10 23.072 -9.506 -0.411 1.00 0.00 C ATOM 127 CG1 ILE A 10 23.818 -9.236 0.915 1.00 0.00 C ATOM 128 CG2 ILE A 10 23.848 -8.918 -1.601 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.172 -9.952 1.024 1.00 0.00 C ATOM 0 H ILE A 10 22.367 -7.129 0.258 1.00 0.00 H new ATOM 0 HA ILE A 10 21.159 -9.252 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 10 23.009 -10.590 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.976 -8.163 1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.185 -9.547 1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 10 24.867 -9.305 -1.598 1.00 0.00 H new ATOM 0 HG22 ILE A 10 23.355 -9.200 -2.532 1.00 0.00 H new ATOM 0 HG23 ILE A 10 23.873 -7.831 -1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.634 -9.713 1.982 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.021 -11.029 0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 10 25.824 -9.623 0.215 1.00 0.00 H new ATOM 141 N CYS A 11 20.209 -10.777 0.459 1.00 0.00 N ATOM 142 CA CYS A 11 19.355 -11.504 1.412 1.00 0.00 C ATOM 143 C CYS A 11 19.698 -13.002 1.475 1.00 0.00 C ATOM 144 O CYS A 11 19.925 -13.633 0.438 1.00 0.00 O ATOM 145 CB CYS A 11 17.880 -11.327 1.036 1.00 0.00 C ATOM 146 SG CYS A 11 17.204 -9.694 1.412 1.00 0.00 S ATOM 0 H CYS A 11 20.351 -11.281 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 11 19.540 -11.081 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 11 17.764 -11.518 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 11 17.291 -12.080 1.560 1.00 0.00 H new ATOM 151 N SER A 12 19.686 -13.575 2.682 1.00 0.00 N ATOM 152 CA SER A 12 19.893 -15.009 2.921 1.00 0.00 C ATOM 153 C SER A 12 18.596 -15.815 2.795 1.00 0.00 C ATOM 154 O SER A 12 17.488 -15.276 2.879 1.00 0.00 O ATOM 155 CB SER A 12 20.555 -15.242 4.288 1.00 0.00 C ATOM 156 OG SER A 12 19.608 -15.209 5.346 1.00 0.00 O ATOM 0 H SER A 12 19.529 -13.045 3.539 1.00 0.00 H new ATOM 0 HA SER A 12 20.565 -15.370 2.143 1.00 0.00 H new ATOM 0 HB2 SER A 12 21.064 -16.206 4.286 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.316 -14.480 4.458 1.00 0.00 H new ATOM 0 HG SER A 12 20.065 -15.363 6.199 1.00 0.00 H new ATOM 162 N LEU A 13 18.719 -17.140 2.670 1.00 0.00 N ATOM 163 CA LEU A 13 17.564 -18.045 2.655 1.00 0.00 C ATOM 164 C LEU A 13 16.790 -18.015 3.990 1.00 0.00 C ATOM 165 O LEU A 13 15.569 -18.139 4.012 1.00 0.00 O ATOM 166 CB LEU A 13 18.028 -19.481 2.334 1.00 0.00 C ATOM 167 CG LEU A 13 18.972 -19.646 1.125 1.00 0.00 C ATOM 168 CD1 LEU A 13 19.231 -21.130 0.866 1.00 0.00 C ATOM 169 CD2 LEU A 13 18.431 -19.021 -0.159 1.00 0.00 C ATOM 0 H LEU A 13 19.617 -17.614 2.577 1.00 0.00 H new ATOM 0 HA LEU A 13 16.881 -17.702 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.529 -19.883 3.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.144 -20.095 2.163 1.00 0.00 H new ATOM 0 HG LEU A 13 19.891 -19.122 1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.898 -21.239 0.011 1.00 0.00 H new ATOM 0 HD12 LEU A 13 19.693 -21.578 1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 13 18.287 -21.633 0.656 1.00 0.00 H new ATOM 0 HD21 LEU A 13 19.146 -19.175 -0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 13 17.482 -19.489 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 13 18.279 -17.952 -0.007 1.00 0.00 H new ATOM 181 N TYR A 14 17.494 -17.772 5.098 1.00 0.00 N ATOM 182 CA TYR A 14 16.927 -17.715 6.449 1.00 0.00 C ATOM 183 C TYR A 14 16.158 -16.409 6.689 1.00 0.00 C ATOM 184 O TYR A 14 15.108 -16.413 7.335 1.00 0.00 O ATOM 185 CB TYR A 14 18.060 -17.895 7.469 1.00 0.00 C ATOM 186 CG TYR A 14 18.856 -19.179 7.292 1.00 0.00 C ATOM 187 CD1 TYR A 14 18.419 -20.364 7.914 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.015 -19.189 6.488 1.00 0.00 C ATOM 189 CE1 TYR A 14 19.137 -21.561 7.734 1.00 0.00 C ATOM 190 CE2 TYR A 14 20.735 -20.387 6.307 1.00 0.00 C ATOM 191 CZ TYR A 14 20.296 -21.576 6.927 1.00 0.00 C ATOM 192 OH TYR A 14 20.990 -22.734 6.742 1.00 0.00 O ATOM 0 H TYR A 14 18.500 -17.605 5.081 1.00 0.00 H new ATOM 0 HA TYR A 14 16.203 -18.522 6.566 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.739 -17.046 7.395 1.00 0.00 H new ATOM 0 HB3 TYR A 14 17.637 -17.878 8.473 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.532 -20.354 8.530 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.350 -18.280 6.012 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.801 -22.469 8.213 1.00 0.00 H new ATOM 0 HE2 TYR A 14 21.624 -20.395 5.693 1.00 0.00 H new ATOM 0 HH TYR A 14 21.759 -22.565 6.159 1.00 0.00 H new ATOM 202 N GLN A 15 16.634 -15.301 6.105 1.00 0.00 N ATOM 203 CA GLN A 15 15.914 -14.024 6.053 1.00 0.00 C ATOM 204 C GLN A 15 14.675 -14.111 5.149 1.00 0.00 C ATOM 205 O GLN A 15 13.680 -13.448 5.429 1.00 0.00 O ATOM 206 CB GLN A 15 16.872 -12.931 5.553 1.00 0.00 C ATOM 207 CG GLN A 15 17.935 -12.573 6.609 1.00 0.00 C ATOM 208 CD GLN A 15 19.094 -11.742 6.056 1.00 0.00 C ATOM 209 OE1 GLN A 15 19.319 -11.620 4.860 1.00 0.00 O ATOM 210 NE2 GLN A 15 19.899 -11.148 6.910 1.00 0.00 N ATOM 0 H GLN A 15 17.545 -15.268 5.648 1.00 0.00 H new ATOM 0 HA GLN A 15 15.563 -13.778 7.055 1.00 0.00 H new ATOM 0 HB2 GLN A 15 17.365 -13.269 4.642 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.302 -12.039 5.295 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.458 -12.022 7.419 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.332 -13.493 7.039 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.733 -11.235 7.913 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.690 -10.601 6.570 1.00 0.00 H new ATOM 219 N LEU A 16 14.692 -14.947 4.106 1.00 0.00 N ATOM 220 CA LEU A 16 13.541 -15.163 3.222 1.00 0.00 C ATOM 221 C LEU A 16 12.483 -16.114 3.816 1.00 0.00 C ATOM 222 O LEU A 16 11.291 -15.899 3.586 1.00 0.00 O ATOM 223 CB LEU A 16 14.041 -15.617 1.836 1.00 0.00 C ATOM 224 CG LEU A 16 14.729 -14.504 1.019 1.00 0.00 C ATOM 225 CD1 LEU A 16 15.367 -15.117 -0.226 1.00 0.00 C ATOM 226 CD2 LEU A 16 13.749 -13.424 0.554 1.00 0.00 C ATOM 0 H LEU A 16 15.511 -15.497 3.849 1.00 0.00 H new ATOM 0 HA LEU A 16 13.016 -14.214 3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.741 -16.442 1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 16 13.196 -16.003 1.265 1.00 0.00 H new ATOM 0 HG LEU A 16 15.470 -14.042 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.855 -14.335 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.105 -15.861 0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.597 -15.593 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.286 -12.666 -0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 16 12.982 -13.875 -0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 16 13.280 -12.960 1.422 1.00 0.00 H new ATOM 238 N GLU A 17 12.862 -17.095 4.642 1.00 0.00 N ATOM 239 CA GLU A 17 11.897 -17.957 5.353 1.00 0.00 C ATOM 240 C GLU A 17 10.991 -17.187 6.332 1.00 0.00 C ATOM 241 O GLU A 17 9.881 -17.638 6.628 1.00 0.00 O ATOM 242 CB GLU A 17 12.588 -19.117 6.097 1.00 0.00 C ATOM 243 CG GLU A 17 12.936 -20.293 5.176 1.00 0.00 C ATOM 244 CD GLU A 17 12.998 -21.617 5.951 1.00 0.00 C ATOM 245 OE1 GLU A 17 14.035 -21.918 6.592 1.00 0.00 O ATOM 246 OE2 GLU A 17 11.995 -22.372 5.907 1.00 0.00 O ATOM 0 H GLU A 17 13.838 -17.317 4.839 1.00 0.00 H new ATOM 0 HA GLU A 17 11.263 -18.366 4.567 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.499 -18.748 6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.936 -19.469 6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.191 -20.369 4.384 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.896 -20.107 4.694 1.00 0.00 H new ATOM 253 N ASN A 18 11.411 -15.998 6.779 1.00 0.00 N ATOM 254 CA ASN A 18 10.604 -15.092 7.599 1.00 0.00 C ATOM 255 C ASN A 18 9.254 -14.724 6.931 1.00 0.00 C ATOM 256 O ASN A 18 8.254 -14.507 7.613 1.00 0.00 O ATOM 257 CB ASN A 18 11.470 -13.845 7.854 1.00 0.00 C ATOM 258 CG ASN A 18 10.876 -12.855 8.843 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.113 -13.186 9.742 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.249 -11.600 8.729 1.00 0.00 N ATOM 0 H ASN A 18 12.341 -15.633 6.576 1.00 0.00 H new ATOM 0 HA ASN A 18 10.328 -15.578 8.535 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.445 -14.165 8.221 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.638 -13.335 6.905 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.903 -10.903 9.389 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.884 -11.323 7.981 1.00 0.00 H new ATOM 267 N TYR A 19 9.214 -14.705 5.594 1.00 0.00 N ATOM 268 CA TYR A 19 8.038 -14.338 4.796 1.00 0.00 C ATOM 269 C TYR A 19 7.173 -15.549 4.375 1.00 0.00 C ATOM 270 O TYR A 19 6.069 -15.376 3.857 1.00 0.00 O ATOM 271 CB TYR A 19 8.499 -13.487 3.605 1.00 0.00 C ATOM 272 CG TYR A 19 9.487 -12.390 3.960 1.00 0.00 C ATOM 273 CD1 TYR A 19 9.100 -11.323 4.795 1.00 0.00 C ATOM 274 CD2 TYR A 19 10.811 -12.467 3.494 1.00 0.00 C ATOM 275 CE1 TYR A 19 10.039 -10.346 5.175 1.00 0.00 C ATOM 276 CE2 TYR A 19 11.761 -11.503 3.882 1.00 0.00 C ATOM 277 CZ TYR A 19 11.374 -10.433 4.724 1.00 0.00 C ATOM 278 OH TYR A 19 12.258 -9.460 5.076 1.00 0.00 O ATOM 0 H TYR A 19 10.021 -14.951 5.021 1.00 0.00 H new ATOM 0 HA TYR A 19 7.368 -13.747 5.420 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.954 -14.141 2.861 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.624 -13.034 3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.080 -11.255 5.144 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.101 -13.271 2.834 1.00 0.00 H new ATOM 0 HE1 TYR A 19 9.738 -9.528 5.813 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.782 -11.580 3.538 1.00 0.00 H new ATOM 0 HH TYR A 19 12.127 -8.676 4.502 1.00 0.00 H new ATOM 288 N CYS A 20 7.628 -16.778 4.653 1.00 0.00 N ATOM 289 CA CYS A 20 6.858 -18.024 4.501 1.00 0.00 C ATOM 290 C CYS A 20 5.817 -18.259 5.617 1.00 0.00 C ATOM 291 O CYS A 20 5.143 -19.292 5.631 1.00 0.00 O ATOM 292 CB CYS A 20 7.818 -19.219 4.414 1.00 0.00 C ATOM 293 SG CYS A 20 9.104 -19.102 3.142 1.00 0.00 S ATOM 0 H CYS A 20 8.573 -16.940 5.001 1.00 0.00 H new ATOM 0 HA CYS A 20 6.289 -17.923 3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.301 -19.345 5.383 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.232 -20.120 4.231 1.00 0.00 H new ATOM 373 N GLN B 4 24.208 -11.852 -3.558 1.00 0.00 N ATOM 374 CA GLN B 4 23.252 -11.754 -4.668 1.00 0.00 C ATOM 375 C GLN B 4 22.090 -10.792 -4.374 1.00 0.00 C ATOM 376 O GLN B 4 21.422 -10.899 -3.345 1.00 0.00 O ATOM 377 CB GLN B 4 22.753 -13.174 -4.994 1.00 0.00 C ATOM 378 CG GLN B 4 21.760 -13.246 -6.166 1.00 0.00 C ATOM 379 CD GLN B 4 21.427 -14.693 -6.515 1.00 0.00 C ATOM 380 OE1 GLN B 4 20.415 -15.251 -6.107 1.00 0.00 O ATOM 381 NE2 GLN B 4 22.278 -15.376 -7.253 1.00 0.00 N ATOM 0 HA GLN B 4 23.757 -11.327 -5.534 1.00 0.00 H new ATOM 0 HB2 GLN B 4 23.612 -13.804 -5.223 1.00 0.00 H new ATOM 0 HB3 GLN B 4 22.279 -13.592 -4.106 1.00 0.00 H new ATOM 0 HG2 GLN B 4 20.846 -12.712 -5.906 1.00 0.00 H new ATOM 0 HG3 GLN B 4 22.184 -12.747 -7.037 1.00 0.00 H new ATOM 0 HE21 GLN B 4 23.125 -14.928 -7.601 1.00 0.00 H new ATOM 0 HE22 GLN B 4 22.089 -16.353 -7.476 1.00 0.00 H new ATOM 390 N HIS B 5 21.833 -9.878 -5.314 1.00 0.00 N ATOM 391 CA HIS B 5 20.643 -9.024 -5.356 1.00 0.00 C ATOM 392 C HIS B 5 19.548 -9.697 -6.198 1.00 0.00 C ATOM 393 O HIS B 5 19.835 -10.499 -7.094 1.00 0.00 O ATOM 394 CB HIS B 5 20.973 -7.647 -5.956 1.00 0.00 C ATOM 395 CG HIS B 5 21.739 -6.714 -5.055 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.350 -5.443 -4.687 1.00 0.00 N ATOM 397 CD2 HIS B 5 22.992 -6.915 -4.544 1.00 0.00 C ATOM 398 CE1 HIS B 5 22.353 -4.889 -3.982 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.379 -5.753 -3.864 1.00 0.00 N ATOM 0 H HIS B 5 22.469 -9.707 -6.093 1.00 0.00 H new ATOM 0 HA HIS B 5 20.290 -8.883 -4.334 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.549 -7.797 -6.869 1.00 0.00 H new ATOM 0 HB3 HIS B 5 20.040 -7.162 -6.243 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.458 -5.001 -4.910 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.581 -7.814 -4.647 1.00 0.00 H new ATOM 0 HE1 HIS B 5 22.337 -3.891 -3.569 1.00 0.00 H new ATOM 407 N LEU B 6 18.291 -9.343 -5.930 1.00 0.00 N ATOM 408 CA LEU B 6 17.112 -9.894 -6.606 1.00 0.00 C ATOM 409 C LEU B 6 16.351 -8.815 -7.380 1.00 0.00 C ATOM 410 O LEU B 6 16.615 -8.551 -8.553 1.00 0.00 O ATOM 411 CB LEU B 6 16.276 -10.702 -5.591 1.00 0.00 C ATOM 412 CG LEU B 6 17.012 -11.909 -4.974 1.00 0.00 C ATOM 413 CD1 LEU B 6 16.161 -12.482 -3.844 1.00 0.00 C ATOM 414 CD2 LEU B 6 17.266 -13.020 -5.994 1.00 0.00 C ATOM 0 H LEU B 6 18.057 -8.649 -5.220 1.00 0.00 H new ATOM 0 HA LEU B 6 17.409 -10.599 -7.382 1.00 0.00 H new ATOM 0 HB2 LEU B 6 15.960 -10.036 -4.788 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.372 -11.058 -6.085 1.00 0.00 H new ATOM 0 HG LEU B 6 17.977 -11.554 -4.611 1.00 0.00 H new ATOM 0 HD11 LEU B 6 16.672 -13.336 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.005 -11.718 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU B 6 15.197 -12.802 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU B 6 17.786 -13.846 -5.510 1.00 0.00 H new ATOM 0 HD22 LEU B 6 16.315 -13.373 -6.392 1.00 0.00 H new ATOM 0 HD23 LEU B 6 17.878 -12.633 -6.809 1.00 0.00 H new ATOM 426 N CYS B 7 15.424 -8.189 -6.673 1.00 0.00 N ATOM 427 CA CYS B 7 14.417 -7.230 -7.144 1.00 0.00 C ATOM 428 C CYS B 7 13.426 -7.817 -8.177 1.00 0.00 C ATOM 429 O CYS B 7 13.543 -8.973 -8.596 1.00 0.00 O ATOM 430 CB CYS B 7 15.106 -5.933 -7.610 1.00 0.00 C ATOM 431 SG CYS B 7 14.128 -4.440 -7.267 1.00 0.00 S ATOM 0 H CYS B 7 15.343 -8.347 -5.669 1.00 0.00 H new ATOM 0 HA CYS B 7 13.776 -6.982 -6.298 1.00 0.00 H new ATOM 0 HB2 CYS B 7 16.074 -5.846 -7.117 1.00 0.00 H new ATOM 0 HB3 CYS B 7 15.298 -5.996 -8.681 1.00 0.00 H new ATOM 436 N GLY B 8 12.407 -7.043 -8.560 1.00 0.00 N ATOM 437 CA GLY B 8 11.398 -7.443 -9.553 1.00 0.00 C ATOM 438 C GLY B 8 10.684 -8.756 -9.197 1.00 0.00 C ATOM 439 O GLY B 8 10.351 -9.003 -8.034 1.00 0.00 O ATOM 0 H GLY B 8 12.255 -6.107 -8.185 1.00 0.00 H new ATOM 0 HA2 GLY B 8 10.657 -6.649 -9.649 1.00 0.00 H new ATOM 0 HA3 GLY B 8 11.878 -7.550 -10.526 1.00 0.00 H new ATOM 443 N SER B 9 10.479 -9.631 -10.181 1.00 0.00 N ATOM 444 CA SER B 9 9.952 -10.989 -9.969 1.00 0.00 C ATOM 445 C SER B 9 10.985 -11.974 -9.408 1.00 0.00 C ATOM 446 O SER B 9 10.589 -12.959 -8.794 1.00 0.00 O ATOM 447 CB SER B 9 9.349 -11.532 -11.268 1.00 0.00 C ATOM 448 OG SER B 9 10.317 -11.519 -12.304 1.00 0.00 O ATOM 0 H SER B 9 10.674 -9.420 -11.160 1.00 0.00 H new ATOM 0 HA SER B 9 9.177 -10.899 -9.208 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.987 -12.548 -11.112 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.489 -10.929 -11.557 1.00 0.00 H new ATOM 0 HG SER B 9 9.919 -11.870 -13.128 1.00 0.00 H new ATOM 454 N HIS B 10 12.295 -11.703 -9.514 1.00 0.00 N ATOM 455 CA HIS B 10 13.350 -12.527 -8.889 1.00 0.00 C ATOM 456 C HIS B 10 13.202 -12.558 -7.360 1.00 0.00 C ATOM 457 O HIS B 10 13.428 -13.584 -6.718 1.00 0.00 O ATOM 458 CB HIS B 10 14.744 -11.983 -9.245 1.00 0.00 C ATOM 459 CG HIS B 10 14.947 -11.683 -10.711 1.00 0.00 C ATOM 460 ND1 HIS B 10 14.902 -12.587 -11.748 1.00 0.00 N ATOM 461 CD2 HIS B 10 15.188 -10.453 -11.261 1.00 0.00 C ATOM 462 CE1 HIS B 10 15.104 -11.920 -12.896 1.00 0.00 C ATOM 463 NE2 HIS B 10 15.284 -10.608 -12.652 1.00 0.00 N ATOM 0 H HIS B 10 12.657 -10.905 -10.036 1.00 0.00 H new ATOM 0 HA HIS B 10 13.241 -13.540 -9.276 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.921 -11.072 -8.673 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.494 -12.708 -8.929 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.287 -9.524 -10.718 1.00 0.00 H new ATOM 0 HE1 HIS B 10 15.120 -12.372 -13.877 1.00 0.00 H new ATOM 0 HE2 HIS B 10 15.456 -9.875 -13.340 1.00 0.00 H new ATOM 471 N LEU B 11 12.778 -11.430 -6.787 1.00 0.00 N ATOM 472 CA LEU B 11 12.509 -11.244 -5.362 1.00 0.00 C ATOM 473 C LEU B 11 11.351 -12.124 -4.865 1.00 0.00 C ATOM 474 O LEU B 11 11.427 -12.688 -3.778 1.00 0.00 O ATOM 475 CB LEU B 11 12.250 -9.739 -5.188 1.00 0.00 C ATOM 476 CG LEU B 11 12.139 -9.267 -3.731 1.00 0.00 C ATOM 477 CD1 LEU B 11 12.871 -7.934 -3.586 1.00 0.00 C ATOM 478 CD2 LEU B 11 10.680 -9.074 -3.317 1.00 0.00 C ATOM 0 H LEU B 11 12.605 -10.584 -7.329 1.00 0.00 H new ATOM 0 HA LEU B 11 13.351 -11.563 -4.748 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.056 -9.188 -5.673 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.328 -9.481 -5.710 1.00 0.00 H new ATOM 0 HG LEU B 11 12.582 -10.028 -3.089 1.00 0.00 H new ATOM 0 HD11 LEU B 11 12.798 -7.589 -2.554 1.00 0.00 H new ATOM 0 HD12 LEU B 11 13.920 -8.064 -3.852 1.00 0.00 H new ATOM 0 HD13 LEU B 11 12.418 -7.196 -4.248 1.00 0.00 H new ATOM 0 HD21 LEU B 11 10.637 -8.740 -2.280 1.00 0.00 H new ATOM 0 HD22 LEU B 11 10.216 -8.326 -3.959 1.00 0.00 H new ATOM 0 HD23 LEU B 11 10.146 -10.019 -3.416 1.00 0.00 H new ATOM 490 N VAL B 12 10.316 -12.286 -5.691 1.00 0.00 N ATOM 491 CA VAL B 12 9.185 -13.196 -5.435 1.00 0.00 C ATOM 492 C VAL B 12 9.588 -14.654 -5.678 1.00 0.00 C ATOM 493 O VAL B 12 9.251 -15.530 -4.888 1.00 0.00 O ATOM 494 CB VAL B 12 7.961 -12.812 -6.296 1.00 0.00 C ATOM 495 CG1 VAL B 12 6.724 -13.632 -5.907 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.603 -11.325 -6.124 1.00 0.00 C ATOM 0 H VAL B 12 10.234 -11.782 -6.574 1.00 0.00 H new ATOM 0 HA VAL B 12 8.904 -13.095 -4.387 1.00 0.00 H new ATOM 0 HB VAL B 12 8.237 -13.017 -7.330 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.881 -13.337 -6.532 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.930 -14.692 -6.052 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.481 -13.450 -4.860 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.738 -11.085 -6.742 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.368 -11.126 -5.078 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.449 -10.709 -6.429 1.00 0.00 H new ATOM 506 N GLU B 13 10.350 -14.930 -6.739 1.00 0.00 N ATOM 507 CA GLU B 13 10.754 -16.283 -7.142 1.00 0.00 C ATOM 508 C GLU B 13 11.706 -16.941 -6.133 1.00 0.00 C ATOM 509 O GLU B 13 11.516 -18.104 -5.771 1.00 0.00 O ATOM 510 CB GLU B 13 11.376 -16.207 -8.546 1.00 0.00 C ATOM 511 CG GLU B 13 11.774 -17.573 -9.112 1.00 0.00 C ATOM 512 CD GLU B 13 12.259 -17.434 -10.567 1.00 0.00 C ATOM 513 OE1 GLU B 13 13.399 -16.958 -10.789 1.00 0.00 O ATOM 514 OE2 GLU B 13 11.512 -17.808 -11.506 1.00 0.00 O ATOM 0 H GLU B 13 10.712 -14.204 -7.357 1.00 0.00 H new ATOM 0 HA GLU B 13 9.871 -16.922 -7.164 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.666 -15.734 -9.224 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.257 -15.567 -8.510 1.00 0.00 H new ATOM 0 HG2 GLU B 13 12.563 -18.011 -8.500 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.923 -18.253 -9.070 1.00 0.00 H new ATOM 521 N ALA B 14 12.686 -16.195 -5.615 1.00 0.00 N ATOM 522 CA ALA B 14 13.576 -16.685 -4.567 1.00 0.00 C ATOM 523 C ALA B 14 12.807 -17.021 -3.279 1.00 0.00 C ATOM 524 O ALA B 14 13.056 -18.057 -2.666 1.00 0.00 O ATOM 525 CB ALA B 14 14.632 -15.615 -4.301 1.00 0.00 C ATOM 0 H ALA B 14 12.882 -15.239 -5.911 1.00 0.00 H new ATOM 0 HA ALA B 14 14.049 -17.609 -4.899 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.310 -15.959 -3.520 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.196 -15.426 -5.214 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.145 -14.695 -3.979 1.00 0.00 H new ATOM 531 N LEU B 15 11.829 -16.186 -2.906 1.00 0.00 N ATOM 532 CA LEU B 15 10.928 -16.428 -1.774 1.00 0.00 C ATOM 533 C LEU B 15 10.107 -17.712 -1.997 1.00 0.00 C ATOM 534 O LEU B 15 10.066 -18.577 -1.124 1.00 0.00 O ATOM 535 CB LEU B 15 10.036 -15.181 -1.610 1.00 0.00 C ATOM 536 CG LEU B 15 9.530 -14.873 -0.194 1.00 0.00 C ATOM 537 CD1 LEU B 15 8.508 -13.743 -0.302 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.877 -16.055 0.502 1.00 0.00 C ATOM 0 H LEU B 15 11.639 -15.309 -3.391 1.00 0.00 H new ATOM 0 HA LEU B 15 11.492 -16.587 -0.855 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.594 -14.315 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.170 -15.294 -2.263 1.00 0.00 H new ATOM 0 HG LEU B 15 10.397 -14.604 0.409 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.128 -13.500 0.690 1.00 0.00 H new ATOM 0 HD12 LEU B 15 8.983 -12.863 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.682 -14.059 -0.939 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.547 -15.755 1.497 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.018 -16.390 -0.079 1.00 0.00 H new ATOM 0 HD23 LEU B 15 9.597 -16.869 0.589 1.00 0.00 H new ATOM 550 N TYR B 16 9.541 -17.885 -3.200 1.00 0.00 N ATOM 551 CA TYR B 16 8.775 -19.074 -3.602 1.00 0.00 C ATOM 552 C TYR B 16 9.605 -20.359 -3.449 1.00 0.00 C ATOM 553 O TYR B 16 9.147 -21.329 -2.835 1.00 0.00 O ATOM 554 CB TYR B 16 8.293 -18.886 -5.060 1.00 0.00 C ATOM 555 CG TYR B 16 7.019 -19.611 -5.474 1.00 0.00 C ATOM 556 CD1 TYR B 16 6.870 -21.001 -5.293 1.00 0.00 C ATOM 557 CD2 TYR B 16 5.984 -18.879 -6.091 1.00 0.00 C ATOM 558 CE1 TYR B 16 5.679 -21.645 -5.681 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.792 -19.517 -6.482 1.00 0.00 C ATOM 560 CZ TYR B 16 4.633 -20.904 -6.273 1.00 0.00 C ATOM 561 OH TYR B 16 3.486 -21.528 -6.654 1.00 0.00 O ATOM 0 H TYR B 16 9.605 -17.185 -3.939 1.00 0.00 H new ATOM 0 HA TYR B 16 7.912 -19.183 -2.946 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.145 -17.820 -5.231 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.095 -19.207 -5.724 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.673 -21.575 -4.855 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.107 -17.820 -6.265 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.566 -22.708 -5.525 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.999 -18.946 -6.942 1.00 0.00 H new ATOM 0 HH TYR B 16 2.870 -20.872 -7.042 1.00 0.00 H new ATOM 571 N LEU B 17 10.844 -20.353 -3.956 1.00 0.00 N ATOM 572 CA LEU B 17 11.775 -21.486 -3.884 1.00 0.00 C ATOM 573 C LEU B 17 12.286 -21.755 -2.456 1.00 0.00 C ATOM 574 O LEU B 17 12.491 -22.912 -2.090 1.00 0.00 O ATOM 575 CB LEU B 17 12.949 -21.219 -4.842 1.00 0.00 C ATOM 576 CG LEU B 17 12.574 -21.246 -6.340 1.00 0.00 C ATOM 577 CD1 LEU B 17 13.747 -20.723 -7.173 1.00 0.00 C ATOM 578 CD2 LEU B 17 12.234 -22.654 -6.828 1.00 0.00 C ATOM 0 H LEU B 17 11.235 -19.544 -4.438 1.00 0.00 H new ATOM 0 HA LEU B 17 11.237 -22.386 -4.182 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.380 -20.246 -4.606 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.725 -21.963 -4.661 1.00 0.00 H new ATOM 0 HG LEU B 17 11.692 -20.616 -6.459 1.00 0.00 H new ATOM 0 HD11 LEU B 17 13.480 -20.743 -8.230 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.977 -19.700 -6.876 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.621 -21.354 -7.007 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.977 -22.620 -7.887 1.00 0.00 H new ATOM 0 HD22 LEU B 17 13.095 -23.307 -6.684 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.387 -23.041 -6.261 1.00 0.00 H new ATOM 590 N VAL B 18 12.450 -20.713 -1.636 1.00 0.00 N ATOM 591 CA VAL B 18 12.797 -20.829 -0.210 1.00 0.00 C ATOM 592 C VAL B 18 11.651 -21.452 0.594 1.00 0.00 C ATOM 593 O VAL B 18 11.901 -22.343 1.409 1.00 0.00 O ATOM 594 CB VAL B 18 13.228 -19.457 0.349 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.178 -19.390 1.875 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.671 -19.162 -0.073 1.00 0.00 C ATOM 0 H VAL B 18 12.344 -19.747 -1.946 1.00 0.00 H new ATOM 0 HA VAL B 18 13.646 -21.506 -0.112 1.00 0.00 H new ATOM 0 HB VAL B 18 12.525 -18.728 -0.054 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.492 -18.400 2.206 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.160 -19.580 2.214 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.846 -20.142 2.294 1.00 0.00 H new ATOM 0 HG21 VAL B 18 14.975 -18.193 0.322 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.330 -19.936 0.319 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.736 -19.147 -1.161 1.00 0.00 H new ATOM 606 N CYS B 19 10.399 -21.046 0.352 1.00 0.00 N ATOM 607 CA CYS B 19 9.252 -21.657 1.026 1.00 0.00 C ATOM 608 C CYS B 19 9.003 -23.105 0.572 1.00 0.00 C ATOM 609 O CYS B 19 8.762 -23.970 1.418 1.00 0.00 O ATOM 610 CB CYS B 19 7.996 -20.802 0.816 1.00 0.00 C ATOM 611 SG CYS B 19 8.099 -19.086 1.372 1.00 0.00 S ATOM 0 H CYS B 19 10.157 -20.301 -0.302 1.00 0.00 H new ATOM 0 HA CYS B 19 9.487 -21.697 2.090 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.754 -20.804 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.165 -21.281 1.334 1.00 0.00 H new ATOM 616 N GLY B 20 9.063 -23.377 -0.735 1.00 0.00 N ATOM 617 CA GLY B 20 8.734 -24.680 -1.329 1.00 0.00 C ATOM 618 C GLY B 20 7.224 -24.908 -1.470 1.00 0.00 C ATOM 619 O GLY B 20 6.703 -25.926 -1.014 1.00 0.00 O ATOM 0 H GLY B 20 9.348 -22.683 -1.426 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.201 -24.754 -2.311 1.00 0.00 H new ATOM 0 HA3 GLY B 20 9.160 -25.472 -0.713 1.00 0.00 H new ATOM 623 N GLU B 21 6.510 -23.937 -2.057 1.00 0.00 N ATOM 624 CA GLU B 21 5.042 -23.943 -2.246 1.00 0.00 C ATOM 625 C GLU B 21 4.243 -24.041 -0.920 1.00 0.00 C ATOM 626 O GLU B 21 3.158 -24.627 -0.848 1.00 0.00 O ATOM 627 CB GLU B 21 4.652 -24.976 -3.324 1.00 0.00 C ATOM 628 CG GLU B 21 3.353 -24.632 -4.065 1.00 0.00 C ATOM 629 CD GLU B 21 3.007 -25.716 -5.106 1.00 0.00 C ATOM 630 OE1 GLU B 21 3.617 -25.729 -6.203 1.00 0.00 O ATOM 631 OE2 GLU B 21 2.119 -26.564 -4.841 1.00 0.00 O ATOM 0 H GLU B 21 6.949 -23.094 -2.428 1.00 0.00 H new ATOM 0 HA GLU B 21 4.742 -22.967 -2.626 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.463 -25.056 -4.048 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.545 -25.954 -2.856 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.536 -24.536 -3.349 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.457 -23.667 -4.561 1.00 0.00 H new ATOM 638 N ARG B 22 4.794 -23.460 0.156 1.00 0.00 N ATOM 639 CA ARG B 22 4.277 -23.527 1.543 1.00 0.00 C ATOM 640 C ARG B 22 3.064 -22.623 1.823 1.00 0.00 C ATOM 641 O ARG B 22 2.377 -22.801 2.830 1.00 0.00 O ATOM 642 CB ARG B 22 5.445 -23.157 2.482 1.00 0.00 C ATOM 643 CG ARG B 22 5.387 -23.784 3.884 1.00 0.00 C ATOM 644 CD ARG B 22 6.536 -23.287 4.781 1.00 0.00 C ATOM 645 NE ARG B 22 7.873 -23.542 4.197 1.00 0.00 N ATOM 646 CZ ARG B 22 9.046 -23.220 4.718 1.00 0.00 C ATOM 647 NH1 ARG B 22 9.194 -22.643 5.872 1.00 0.00 N ATOM 648 NH2 ARG B 22 10.146 -23.458 4.075 1.00 0.00 N ATOM 0 H ARG B 22 5.648 -22.906 0.087 1.00 0.00 H new ATOM 0 HA ARG B 22 3.909 -24.539 1.712 1.00 0.00 H new ATOM 0 HB2 ARG B 22 6.379 -23.456 2.007 1.00 0.00 H new ATOM 0 HB3 ARG B 22 5.474 -22.073 2.588 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.432 -23.543 4.350 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.436 -24.870 3.799 1.00 0.00 H new ATOM 0 HD2 ARG B 22 6.419 -22.217 4.954 1.00 0.00 H new ATOM 0 HD3 ARG B 22 6.470 -23.777 5.753 1.00 0.00 H new ATOM 0 HE ARG B 22 7.892 -24.018 3.295 1.00 0.00 H new ATOM 0 HH11 ARG B 22 8.376 -22.411 6.435 1.00 0.00 H new ATOM 0 HH12 ARG B 22 10.129 -22.422 6.215 1.00 0.00 H new ATOM 0 HH21 ARG B 22 10.114 -23.899 3.156 1.00 0.00 H new ATOM 0 HH22 ARG B 22 11.043 -23.205 4.488 1.00 0.00 H new ATOM 662 N GLY B 23 2.818 -21.650 0.944 1.00 0.00 N ATOM 663 CA GLY B 23 1.887 -20.531 1.149 1.00 0.00 C ATOM 664 C GLY B 23 2.595 -19.390 1.891 1.00 0.00 C ATOM 665 O GLY B 23 3.075 -19.576 3.011 1.00 0.00 O ATOM 0 H GLY B 23 3.278 -21.615 0.034 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.515 -20.176 0.188 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.022 -20.867 1.721 1.00 0.00 H new ATOM 669 N PHE B 24 2.719 -18.227 1.247 1.00 0.00 N ATOM 670 CA PHE B 24 3.561 -17.111 1.706 1.00 0.00 C ATOM 671 C PHE B 24 3.037 -15.738 1.239 1.00 0.00 C ATOM 672 O PHE B 24 2.079 -15.653 0.464 1.00 0.00 O ATOM 673 CB PHE B 24 4.993 -17.356 1.190 1.00 0.00 C ATOM 674 CG PHE B 24 5.183 -17.246 -0.312 1.00 0.00 C ATOM 675 CD1 PHE B 24 5.516 -16.005 -0.884 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.051 -18.380 -1.137 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.713 -15.891 -2.271 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.240 -18.269 -2.526 1.00 0.00 C ATOM 679 CZ PHE B 24 5.570 -17.022 -3.088 1.00 0.00 C ATOM 0 H PHE B 24 2.229 -18.027 0.375 1.00 0.00 H new ATOM 0 HA PHE B 24 3.542 -17.080 2.795 1.00 0.00 H new ATOM 0 HB2 PHE B 24 5.660 -16.643 1.675 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.307 -18.351 1.505 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.621 -15.134 -0.254 1.00 0.00 H new ATOM 0 HD2 PHE B 24 4.804 -19.337 -0.702 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.973 -14.937 -2.706 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.132 -19.137 -3.159 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.714 -16.935 -4.155 1.00 0.00 H new