USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 325 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 15 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.22) USER MOD Single : A 20 GLN : amide:sc= -1.59 X(o=-1.6,f=-1.9) USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 20 GLN : amide:sc= -0.0535 K(o=-0.054,f=-6!) USER MOD Single : C 15 GLN : amide:sc= -0.208 X(o=-0.21,f=-0.038) USER MOD Single : C 20 GLN : amide:sc= -3.68! C(o=-3.7!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.209 -7.463 3.058 1.00 1.64 N ATOM 9 CA PRO A 14 -16.814 -7.537 2.641 1.00 1.52 C ATOM 10 C PRO A 14 -16.015 -6.336 3.155 1.00 1.20 C ATOM 11 O PRO A 14 -16.583 -5.348 3.620 1.00 1.18 O ATOM 12 CB PRO A 14 -16.853 -7.593 1.110 1.00 1.80 C ATOM 13 CG PRO A 14 -18.100 -6.780 0.770 1.00 1.86 C ATOM 14 CD PRO A 14 -19.052 -7.087 1.928 1.00 1.80 C ATOM 0 HA PRO A 14 -16.310 -8.411 3.054 1.00 1.52 H new ATOM 0 HB2 PRO A 14 -15.956 -7.161 0.667 1.00 1.80 H new ATOM 0 HB3 PRO A 14 -16.927 -8.617 0.745 1.00 1.80 H new ATOM 0 HG2 PRO A 14 -17.879 -5.715 0.703 1.00 1.86 H new ATOM 0 HG3 PRO A 14 -18.525 -7.078 -0.189 1.00 1.86 H new ATOM 0 HD2 PRO A 14 -19.663 -6.218 2.170 1.00 1.80 H new ATOM 0 HD3 PRO A 14 -19.736 -7.895 1.666 1.00 1.80 H new ATOM 22 N GLN A 15 -14.692 -6.448 3.061 1.00 1.17 N ATOM 23 CA GLN A 15 -13.707 -5.405 3.355 1.00 1.04 C ATOM 24 C GLN A 15 -13.849 -4.160 2.473 1.00 0.93 C ATOM 25 O GLN A 15 -14.551 -4.134 1.467 1.00 1.17 O ATOM 26 CB GLN A 15 -12.269 -5.978 3.316 1.00 1.45 C ATOM 27 CG GLN A 15 -11.925 -6.946 2.168 1.00 1.35 C ATOM 28 CD GLN A 15 -12.433 -6.535 0.790 1.00 2.03 C ATOM 29 OE1 GLN A 15 -13.284 -7.202 0.230 1.00 3.12 O ATOM 30 NE2 GLN A 15 -11.988 -5.446 0.199 1.00 2.35 N ATOM 0 H GLN A 15 -14.252 -7.318 2.761 1.00 1.17 H new ATOM 0 HA GLN A 15 -13.914 -5.064 4.369 1.00 1.04 H new ATOM 0 HB2 GLN A 15 -11.573 -5.140 3.271 1.00 1.45 H new ATOM 0 HB3 GLN A 15 -12.086 -6.494 4.259 1.00 1.45 H new ATOM 0 HG2 GLN A 15 -10.841 -7.054 2.119 1.00 1.35 H new ATOM 0 HG3 GLN A 15 -12.333 -7.928 2.409 1.00 1.35 H new ATOM 0 HE21 GLN A 15 -11.275 -4.874 0.653 1.00 2.35 H new ATOM 0 HE22 GLN A 15 -12.356 -5.174 -0.713 1.00 2.35 H new ATOM 39 N GLY A 16 -13.160 -3.100 2.883 1.00 0.79 N ATOM 40 CA GLY A 16 -13.147 -1.815 2.201 1.00 0.82 C ATOM 41 C GLY A 16 -12.247 -1.785 0.979 1.00 0.90 C ATOM 42 O GLY A 16 -11.400 -2.657 0.765 1.00 1.39 O ATOM 0 H GLY A 16 -12.580 -3.114 3.722 1.00 0.79 H new ATOM 0 HA2 GLY A 16 -14.164 -1.563 1.899 1.00 0.82 H new ATOM 0 HA3 GLY A 16 -12.822 -1.045 2.901 1.00 0.82 H new ATOM 46 N ILE A 17 -12.444 -0.725 0.197 1.00 1.11 N ATOM 47 CA ILE A 17 -11.707 -0.421 -1.035 1.00 1.31 C ATOM 48 C ILE A 17 -10.203 -0.468 -0.757 1.00 1.34 C ATOM 49 O ILE A 17 -9.730 0.238 0.131 1.00 1.55 O ATOM 50 CB ILE A 17 -12.098 0.976 -1.577 1.00 1.60 C ATOM 51 CG1 ILE A 17 -13.622 1.220 -1.597 1.00 2.06 C ATOM 52 CG2 ILE A 17 -11.467 1.188 -2.968 1.00 1.97 C ATOM 53 CD1 ILE A 17 -13.995 2.644 -2.018 1.00 2.43 C ATOM 0 H ILE A 17 -13.152 -0.022 0.411 1.00 1.11 H new ATOM 0 HA ILE A 17 -11.963 -1.166 -1.788 1.00 1.31 H new ATOM 0 HB ILE A 17 -11.699 1.718 -0.885 1.00 1.60 H new ATOM 0 HG12 ILE A 17 -14.089 0.511 -2.281 1.00 2.06 H new ATOM 0 HG13 ILE A 17 -14.029 1.022 -0.605 1.00 2.06 H new ATOM 0 HG21 ILE A 17 -11.744 2.172 -3.347 1.00 1.97 H new ATOM 0 HG22 ILE A 17 -10.382 1.122 -2.889 1.00 1.97 H new ATOM 0 HG23 ILE A 17 -11.829 0.421 -3.652 1.00 1.97 H new ATOM 0 HD11 ILE A 17 -15.080 2.753 -2.012 1.00 2.43 H new ATOM 0 HD12 ILE A 17 -13.555 3.357 -1.320 1.00 2.43 H new ATOM 0 HD13 ILE A 17 -13.616 2.838 -3.021 1.00 2.43 H new ATOM 65 N ALA A 18 -9.465 -1.278 -1.518 1.00 1.29 N ATOM 66 CA ALA A 18 -8.017 -1.424 -1.415 1.00 1.37 C ATOM 67 C ALA A 18 -7.297 -0.074 -1.244 1.00 1.44 C ATOM 68 O ALA A 18 -7.572 0.906 -1.942 1.00 1.97 O ATOM 69 CB ALA A 18 -7.513 -2.197 -2.641 1.00 1.56 C ATOM 0 H ALA A 18 -9.873 -1.867 -2.244 1.00 1.29 H new ATOM 0 HA ALA A 18 -7.783 -1.988 -0.512 1.00 1.37 H new ATOM 0 HB1 ALA A 18 -6.431 -2.314 -2.578 1.00 1.56 H new ATOM 0 HB2 ALA A 18 -7.983 -3.180 -2.670 1.00 1.56 H new ATOM 0 HB3 ALA A 18 -7.766 -1.647 -3.547 1.00 1.56 H new ATOM 75 N GLY A 19 -6.390 -0.046 -0.273 1.00 1.02 N ATOM 76 CA GLY A 19 -5.606 1.118 0.106 1.00 0.99 C ATOM 77 C GLY A 19 -4.662 1.543 -1.003 1.00 0.88 C ATOM 78 O GLY A 19 -4.221 0.733 -1.821 1.00 1.17 O ATOM 0 H GLY A 19 -6.175 -0.867 0.292 1.00 1.02 H new ATOM 0 HA2 GLY A 19 -6.275 1.943 0.351 1.00 0.99 H new ATOM 0 HA3 GLY A 19 -5.033 0.894 1.006 1.00 0.99 H new ATOM 82 N GLN A 20 -4.396 2.844 -1.045 1.00 0.94 N ATOM 83 CA GLN A 20 -3.622 3.452 -2.124 1.00 0.93 C ATOM 84 C GLN A 20 -2.199 2.872 -2.129 1.00 0.84 C ATOM 85 O GLN A 20 -1.460 3.046 -1.163 1.00 0.93 O ATOM 86 CB GLN A 20 -3.622 4.988 -2.011 1.00 1.02 C ATOM 87 CG GLN A 20 -5.027 5.626 -1.954 1.00 1.10 C ATOM 88 CD GLN A 20 -5.615 5.608 -0.545 1.00 2.71 C ATOM 89 OE1 GLN A 20 -5.125 6.243 0.369 1.00 4.30 O ATOM 90 NE2 GLN A 20 -6.642 4.829 -0.275 1.00 3.24 N ATOM 0 H GLN A 20 -4.709 3.506 -0.335 1.00 0.94 H new ATOM 0 HA GLN A 20 -4.090 3.212 -3.079 1.00 0.93 H new ATOM 0 HB2 GLN A 20 -3.070 5.274 -1.115 1.00 1.02 H new ATOM 0 HB3 GLN A 20 -3.083 5.402 -2.863 1.00 1.02 H new ATOM 0 HG2 GLN A 20 -4.971 6.655 -2.309 1.00 1.10 H new ATOM 0 HG3 GLN A 20 -5.694 5.092 -2.630 1.00 1.10 H new ATOM 0 HE21 GLN A 20 -7.077 4.283 -1.018 1.00 3.24 H new ATOM 0 HE22 GLN A 20 -7.002 4.772 0.677 1.00 3.24 H new ATOM 99 N ARG A 21 -1.840 2.141 -3.192 1.00 0.93 N ATOM 100 CA ARG A 21 -0.576 1.402 -3.310 1.00 1.03 C ATOM 101 C ARG A 21 0.651 2.298 -3.079 1.00 0.90 C ATOM 102 O ARG A 21 0.726 3.414 -3.592 1.00 0.96 O ATOM 103 CB ARG A 21 -0.539 0.713 -4.685 1.00 1.38 C ATOM 104 CG ARG A 21 0.799 0.029 -5.001 1.00 1.45 C ATOM 105 CD ARG A 21 0.710 -0.742 -6.322 1.00 1.79 C ATOM 106 NE ARG A 21 2.047 -1.094 -6.833 1.00 2.49 N ATOM 107 CZ ARG A 21 2.758 -2.174 -6.520 1.00 3.47 C ATOM 108 NH1 ARG A 21 2.325 -3.076 -5.669 1.00 4.36 N ATOM 109 NH2 ARG A 21 3.934 -2.368 -7.082 1.00 4.45 N ATOM 0 H ARG A 21 -2.435 2.045 -4.015 1.00 0.93 H new ATOM 0 HA ARG A 21 -0.531 0.647 -2.525 1.00 1.03 H new ATOM 0 HB2 ARG A 21 -1.335 -0.030 -4.730 1.00 1.38 H new ATOM 0 HB3 ARG A 21 -0.749 1.453 -5.457 1.00 1.38 H new ATOM 0 HG2 ARG A 21 1.590 0.776 -5.062 1.00 1.45 H new ATOM 0 HG3 ARG A 21 1.065 -0.652 -4.193 1.00 1.45 H new ATOM 0 HD2 ARG A 21 0.125 -1.650 -6.176 1.00 1.79 H new ATOM 0 HD3 ARG A 21 0.184 -0.139 -7.062 1.00 1.79 H new ATOM 0 HE ARG A 21 2.470 -0.443 -7.494 1.00 2.49 H new ATOM 0 HH11 ARG A 21 1.415 -2.961 -5.223 1.00 4.36 H new ATOM 0 HH12 ARG A 21 2.899 -3.891 -5.454 1.00 4.36 H new ATOM 0 HH21 ARG A 21 4.296 -1.691 -7.754 1.00 4.45 H new ATOM 0 HH22 ARG A 21 4.482 -3.195 -6.845 1.00 4.45 H new ATOM 123 N GLY A 22 1.650 1.765 -2.370 1.00 0.94 N ATOM 124 CA GLY A 22 2.850 2.490 -1.970 1.00 1.01 C ATOM 125 C GLY A 22 3.794 2.756 -3.138 1.00 1.19 C ATOM 126 O GLY A 22 3.997 1.914 -4.012 1.00 1.73 O ATOM 0 H GLY A 22 1.643 0.795 -2.053 1.00 0.94 H new ATOM 0 HA2 GLY A 22 2.562 3.439 -1.517 1.00 1.01 H new ATOM 0 HA3 GLY A 22 3.377 1.919 -1.205 1.00 1.01 H new ATOM 130 N VAL A 23 4.404 3.937 -3.099 1.00 1.01 N ATOM 131 CA VAL A 23 5.393 4.442 -4.066 1.00 1.24 C ATOM 132 C VAL A 23 6.655 3.565 -4.158 1.00 1.16 C ATOM 133 O VAL A 23 7.020 2.856 -3.219 1.00 1.10 O ATOM 134 CB VAL A 23 5.756 5.924 -3.778 1.00 1.45 C ATOM 135 CG1 VAL A 23 4.719 6.856 -4.422 1.00 2.15 C ATOM 136 CG2 VAL A 23 5.847 6.254 -2.275 1.00 1.76 C ATOM 0 H VAL A 23 4.217 4.609 -2.355 1.00 1.01 H new ATOM 0 HA VAL A 23 4.915 4.390 -5.044 1.00 1.24 H new ATOM 0 HB VAL A 23 6.745 6.079 -4.209 1.00 1.45 H new ATOM 0 HG11 VAL A 23 4.983 7.893 -4.214 1.00 2.15 H new ATOM 0 HG12 VAL A 23 4.704 6.694 -5.500 1.00 2.15 H new ATOM 0 HG13 VAL A 23 3.733 6.643 -4.010 1.00 2.15 H new ATOM 0 HG21 VAL A 23 6.104 7.306 -2.148 1.00 1.76 H new ATOM 0 HG22 VAL A 23 4.886 6.056 -1.800 1.00 1.76 H new ATOM 0 HG23 VAL A 23 6.615 5.634 -1.812 1.00 1.76 H new ATOM 146 N VAL A 24 7.315 3.600 -5.319 1.00 1.29 N ATOM 147 CA VAL A 24 8.494 2.772 -5.645 1.00 1.32 C ATOM 148 C VAL A 24 9.722 3.129 -4.808 1.00 1.11 C ATOM 149 O VAL A 24 9.900 4.277 -4.396 1.00 1.14 O ATOM 150 CB VAL A 24 8.851 2.804 -7.151 1.00 1.70 C ATOM 151 CG1 VAL A 24 7.736 2.110 -7.951 1.00 2.33 C ATOM 152 CG2 VAL A 24 9.080 4.227 -7.688 1.00 1.80 C ATOM 0 H VAL A 24 7.042 4.219 -6.082 1.00 1.29 H new ATOM 0 HA VAL A 24 8.199 1.754 -5.390 1.00 1.32 H new ATOM 0 HB VAL A 24 9.795 2.273 -7.272 1.00 1.70 H new ATOM 0 HG11 VAL A 24 7.983 2.130 -9.012 1.00 2.33 H new ATOM 0 HG12 VAL A 24 7.641 1.076 -7.620 1.00 2.33 H new ATOM 0 HG13 VAL A 24 6.793 2.631 -7.788 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.326 4.180 -8.749 1.00 1.80 H new ATOM 0 HG22 VAL A 24 8.174 4.818 -7.552 1.00 1.80 H new ATOM 0 HG23 VAL A 24 9.902 4.693 -7.145 1.00 1.80 H new ATOM 162 N GLY A 25 10.579 2.131 -4.574 1.00 1.06 N ATOM 163 CA GLY A 25 11.891 2.342 -3.972 1.00 0.98 C ATOM 164 C GLY A 25 12.859 3.058 -4.917 1.00 1.02 C ATOM 165 O GLY A 25 12.723 2.999 -6.138 1.00 1.48 O ATOM 0 H GLY A 25 10.379 1.156 -4.798 1.00 1.06 H new ATOM 0 HA2 GLY A 25 11.779 2.927 -3.059 1.00 0.98 H new ATOM 0 HA3 GLY A 25 12.314 1.380 -3.684 1.00 0.98 H new ATOM 169 N LEU A 26 13.828 3.768 -4.338 1.00 0.99 N ATOM 170 CA LEU A 26 14.886 4.460 -5.077 1.00 1.16 C ATOM 171 C LEU A 26 16.043 3.499 -5.425 1.00 0.90 C ATOM 172 O LEU A 26 16.179 2.460 -4.778 1.00 0.69 O ATOM 173 CB LEU A 26 15.385 5.662 -4.247 1.00 1.54 C ATOM 174 CG LEU A 26 14.506 6.926 -4.318 1.00 1.93 C ATOM 175 CD1 LEU A 26 13.054 6.705 -3.868 1.00 2.55 C ATOM 176 CD2 LEU A 26 15.134 8.019 -3.442 1.00 3.45 C ATOM 0 H LEU A 26 13.901 3.881 -3.327 1.00 0.99 H new ATOM 0 HA LEU A 26 14.481 4.825 -6.021 1.00 1.16 H new ATOM 0 HB2 LEU A 26 15.465 5.354 -3.205 1.00 1.54 H new ATOM 0 HB3 LEU A 26 16.390 5.920 -4.581 1.00 1.54 H new ATOM 0 HG LEU A 26 14.467 7.217 -5.368 1.00 1.93 H new ATOM 0 HD11 LEU A 26 12.502 7.641 -3.948 1.00 2.55 H new ATOM 0 HD12 LEU A 26 12.587 5.953 -4.504 1.00 2.55 H new ATOM 0 HD13 LEU A 26 13.042 6.364 -2.833 1.00 2.55 H new ATOM 0 HD21 LEU A 26 14.519 8.918 -3.485 1.00 3.45 H new ATOM 0 HD22 LEU A 26 15.194 7.670 -2.411 1.00 3.45 H new ATOM 0 HD23 LEU A 26 16.136 8.247 -3.806 1.00 3.45 H new ATOM 188 N PRO A 27 16.881 3.843 -6.420 1.00 1.13 N ATOM 189 CA PRO A 27 18.231 3.314 -6.568 1.00 1.17 C ATOM 190 C PRO A 27 19.182 4.096 -5.648 1.00 1.36 C ATOM 191 O PRO A 27 18.732 4.733 -4.690 1.00 1.55 O ATOM 192 CB PRO A 27 18.517 3.517 -8.062 1.00 1.54 C ATOM 193 CG PRO A 27 17.876 4.878 -8.335 1.00 1.75 C ATOM 194 CD PRO A 27 16.633 4.855 -7.443 1.00 1.52 C ATOM 0 HA PRO A 27 18.357 2.269 -6.284 1.00 1.17 H new ATOM 0 HB2 PRO A 27 19.586 3.521 -8.274 1.00 1.54 H new ATOM 0 HB3 PRO A 27 18.074 2.729 -8.671 1.00 1.54 H new ATOM 0 HG2 PRO A 27 18.545 5.699 -8.075 1.00 1.75 H new ATOM 0 HG3 PRO A 27 17.616 4.999 -9.387 1.00 1.75 H new ATOM 0 HD2 PRO A 27 16.461 5.832 -6.990 1.00 1.52 H new ATOM 0 HD3 PRO A 27 15.743 4.612 -8.023 1.00 1.52 H new ATOM 202 N GLY A 28 20.483 4.065 -5.953 1.00 1.57 N ATOM 203 CA GLY A 28 21.414 5.125 -5.528 1.00 2.05 C ATOM 204 C GLY A 28 21.141 6.467 -6.215 1.00 2.68 C ATOM 205 O GLY A 28 20.994 6.457 -7.457 1.00 3.00 O ATOM 206 OXT GLY A 28 21.083 7.486 -5.489 1.00 3.09 O ATOM 0 H GLY A 28 20.920 3.318 -6.493 1.00 1.57 H new ATOM 0 HA2 GLY A 28 21.342 5.254 -4.448 1.00 2.05 H new ATOM 0 HA3 GLY A 28 22.436 4.813 -5.744 1.00 2.05 H new ATOM 211 N PRO B 12 -19.650 -3.288 9.641 1.00 1.93 N ATOM 212 CA PRO B 12 -20.218 -3.127 8.284 1.00 1.56 C ATOM 213 C PRO B 12 -19.638 -4.176 7.309 1.00 1.29 C ATOM 214 O PRO B 12 -19.961 -5.359 7.434 1.00 1.52 O ATOM 215 CB PRO B 12 -20.001 -1.642 7.939 1.00 1.57 C ATOM 216 CG PRO B 12 -20.012 -0.925 9.298 1.00 1.77 C ATOM 217 CD PRO B 12 -20.082 -2.054 10.327 1.00 2.02 C ATOM 0 HA PRO B 12 -21.285 -3.336 8.211 1.00 1.56 H new ATOM 0 HB2 PRO B 12 -19.056 -1.490 7.418 1.00 1.57 H new ATOM 0 HB3 PRO B 12 -20.789 -1.267 7.286 1.00 1.57 H new ATOM 0 HG2 PRO B 12 -19.116 -0.319 9.434 1.00 1.77 H new ATOM 0 HG3 PRO B 12 -20.867 -0.254 9.386 1.00 1.77 H new ATOM 0 HD2 PRO B 12 -19.437 -1.840 11.179 1.00 2.02 H new ATOM 0 HD3 PRO B 12 -21.095 -2.162 10.713 1.00 2.02 H new ATOM 225 N GLY B 13 -18.687 -3.798 6.447 1.00 1.06 N ATOM 226 CA GLY B 13 -17.403 -4.515 6.389 1.00 0.93 C ATOM 227 C GLY B 13 -16.562 -4.332 7.671 1.00 1.12 C ATOM 228 O GLY B 13 -17.030 -3.669 8.608 1.00 1.59 O ATOM 0 H GLY B 13 -18.775 -3.020 5.794 1.00 1.06 H new ATOM 0 HA2 GLY B 13 -17.591 -5.577 6.231 1.00 0.93 H new ATOM 0 HA3 GLY B 13 -16.832 -4.161 5.531 1.00 0.93 H new ATOM 232 N PRO B 14 -15.354 -4.919 7.715 1.00 1.04 N ATOM 233 CA PRO B 14 -14.263 -4.558 8.621 1.00 1.25 C ATOM 234 C PRO B 14 -13.573 -3.278 8.096 1.00 1.22 C ATOM 235 O PRO B 14 -14.254 -2.339 7.698 1.00 2.18 O ATOM 236 CB PRO B 14 -13.382 -5.819 8.641 1.00 1.45 C ATOM 237 CG PRO B 14 -13.502 -6.340 7.208 1.00 1.31 C ATOM 238 CD PRO B 14 -14.964 -6.044 6.877 1.00 1.09 C ATOM 0 HA PRO B 14 -14.557 -4.301 9.639 1.00 1.25 H new ATOM 0 HB2 PRO B 14 -12.349 -5.587 8.902 1.00 1.45 H new ATOM 0 HB3 PRO B 14 -13.738 -6.549 9.368 1.00 1.45 H new ATOM 0 HG2 PRO B 14 -12.819 -5.827 6.530 1.00 1.31 H new ATOM 0 HG3 PRO B 14 -13.277 -7.405 7.142 1.00 1.31 H new ATOM 0 HD2 PRO B 14 -15.082 -5.801 5.821 1.00 1.09 H new ATOM 0 HD3 PRO B 14 -15.591 -6.913 7.076 1.00 1.09 H new ATOM 246 N GLN B 15 -12.237 -3.219 8.068 1.00 1.12 N ATOM 247 CA GLN B 15 -11.454 -2.202 7.355 1.00 0.91 C ATOM 248 C GLN B 15 -11.372 -2.524 5.846 1.00 0.78 C ATOM 249 O GLN B 15 -11.821 -3.583 5.402 1.00 1.22 O ATOM 250 CB GLN B 15 -10.045 -2.147 7.988 1.00 1.30 C ATOM 251 CG GLN B 15 -9.323 -0.788 7.845 1.00 1.40 C ATOM 252 CD GLN B 15 -9.151 -0.090 9.192 1.00 2.60 C ATOM 253 OE1 GLN B 15 -8.064 0.029 9.728 1.00 3.59 O ATOM 254 NE2 GLN B 15 -10.229 0.350 9.810 1.00 3.66 N ATOM 0 H GLN B 15 -11.652 -3.898 8.556 1.00 1.12 H new ATOM 0 HA GLN B 15 -11.939 -1.230 7.446 1.00 0.91 H new ATOM 0 HB2 GLN B 15 -10.128 -2.388 9.048 1.00 1.30 H new ATOM 0 HB3 GLN B 15 -9.427 -2.921 7.532 1.00 1.30 H new ATOM 0 HG2 GLN B 15 -8.345 -0.943 7.389 1.00 1.40 H new ATOM 0 HG3 GLN B 15 -9.890 -0.145 7.173 1.00 1.40 H new ATOM 0 HE21 GLN B 15 -11.144 0.255 9.369 1.00 3.66 H new ATOM 0 HE22 GLN B 15 -10.148 0.786 10.729 1.00 3.66 H new ATOM 263 N GLY B 16 -10.749 -1.644 5.052 1.00 0.70 N ATOM 264 CA GLY B 16 -10.121 -2.026 3.777 1.00 0.74 C ATOM 265 C GLY B 16 -8.731 -2.634 3.963 1.00 0.84 C ATOM 266 O GLY B 16 -8.054 -2.399 4.963 1.00 0.93 O ATOM 0 H GLY B 16 -10.665 -0.652 5.272 1.00 0.70 H new ATOM 0 HA2 GLY B 16 -10.761 -2.743 3.262 1.00 0.74 H new ATOM 0 HA3 GLY B 16 -10.046 -1.148 3.136 1.00 0.74 H new ATOM 270 N ILE B 17 -8.287 -3.407 2.970 1.00 0.96 N ATOM 271 CA ILE B 17 -6.922 -3.960 2.923 1.00 1.12 C ATOM 272 C ILE B 17 -5.962 -2.854 2.473 1.00 1.17 C ATOM 273 O ILE B 17 -6.259 -2.171 1.498 1.00 1.22 O ATOM 274 CB ILE B 17 -6.849 -5.181 1.974 1.00 1.29 C ATOM 275 CG1 ILE B 17 -7.962 -6.228 2.221 1.00 1.83 C ATOM 276 CG2 ILE B 17 -5.461 -5.841 2.062 1.00 1.76 C ATOM 277 CD1 ILE B 17 -8.057 -6.777 3.653 1.00 3.25 C ATOM 0 H ILE B 17 -8.862 -3.671 2.170 1.00 0.96 H new ATOM 0 HA ILE B 17 -6.636 -4.310 3.915 1.00 1.12 H new ATOM 0 HB ILE B 17 -7.013 -4.797 0.967 1.00 1.29 H new ATOM 0 HG12 ILE B 17 -8.921 -5.780 1.959 1.00 1.83 H new ATOM 0 HG13 ILE B 17 -7.805 -7.065 1.541 1.00 1.83 H new ATOM 0 HG21 ILE B 17 -5.423 -6.698 1.390 1.00 1.76 H new ATOM 0 HG22 ILE B 17 -4.696 -5.120 1.774 1.00 1.76 H new ATOM 0 HG23 ILE B 17 -5.280 -6.173 3.084 1.00 1.76 H new ATOM 0 HD11 ILE B 17 -8.869 -7.501 3.712 1.00 3.25 H new ATOM 0 HD12 ILE B 17 -7.118 -7.262 3.920 1.00 3.25 H new ATOM 0 HD13 ILE B 17 -8.251 -5.957 4.345 1.00 3.25 H new ATOM 289 N ALA B 18 -4.844 -2.654 3.171 1.00 1.31 N ATOM 290 CA ALA B 18 -3.923 -1.541 2.933 1.00 1.42 C ATOM 291 C ALA B 18 -3.009 -1.732 1.705 1.00 1.28 C ATOM 292 O ALA B 18 -2.731 -2.856 1.274 1.00 1.28 O ATOM 293 CB ALA B 18 -3.120 -1.315 4.221 1.00 1.72 C ATOM 0 H ALA B 18 -4.548 -3.269 3.929 1.00 1.31 H new ATOM 0 HA ALA B 18 -4.508 -0.655 2.685 1.00 1.42 H new ATOM 0 HB1 ALA B 18 -2.423 -0.490 4.075 1.00 1.72 H new ATOM 0 HB2 ALA B 18 -3.801 -1.075 5.037 1.00 1.72 H new ATOM 0 HB3 ALA B 18 -2.564 -2.220 4.467 1.00 1.72 H new ATOM 299 N GLY B 19 -2.503 -0.615 1.172 1.00 1.24 N ATOM 300 CA GLY B 19 -1.626 -0.584 0.001 1.00 1.21 C ATOM 301 C GLY B 19 -0.229 -1.114 0.327 1.00 1.19 C ATOM 302 O GLY B 19 0.473 -0.571 1.179 1.00 1.68 O ATOM 0 H GLY B 19 -2.697 0.311 1.552 1.00 1.24 H new ATOM 0 HA2 GLY B 19 -2.065 -1.181 -0.798 1.00 1.21 H new ATOM 0 HA3 GLY B 19 -1.550 0.438 -0.370 1.00 1.21 H new ATOM 306 N GLN B 20 0.209 -2.164 -0.372 1.00 1.19 N ATOM 307 CA GLN B 20 1.575 -2.686 -0.236 1.00 1.32 C ATOM 308 C GLN B 20 2.615 -1.731 -0.851 1.00 1.06 C ATOM 309 O GLN B 20 2.283 -0.954 -1.745 1.00 1.04 O ATOM 310 CB GLN B 20 1.678 -4.121 -0.787 1.00 1.89 C ATOM 311 CG GLN B 20 1.608 -4.280 -2.321 1.00 1.94 C ATOM 312 CD GLN B 20 0.249 -3.968 -2.953 1.00 2.20 C ATOM 313 OE1 GLN B 20 0.143 -3.216 -3.912 1.00 2.72 O ATOM 314 NE2 GLN B 20 -0.840 -4.530 -2.468 1.00 2.63 N ATOM 0 H GLN B 20 -0.366 -2.674 -1.043 1.00 1.19 H new ATOM 0 HA GLN B 20 1.810 -2.741 0.827 1.00 1.32 H new ATOM 0 HB2 GLN B 20 2.618 -4.551 -0.443 1.00 1.89 H new ATOM 0 HB3 GLN B 20 0.876 -4.713 -0.346 1.00 1.89 H new ATOM 0 HG2 GLN B 20 2.357 -3.628 -2.771 1.00 1.94 H new ATOM 0 HG3 GLN B 20 1.882 -5.304 -2.576 1.00 1.94 H new ATOM 0 HE21 GLN B 20 -0.776 -5.161 -1.669 1.00 2.63 H new ATOM 0 HE22 GLN B 20 -1.747 -4.334 -2.892 1.00 2.63 H new ATOM 323 N ARG B 21 3.879 -1.786 -0.395 1.00 1.07 N ATOM 324 CA ARG B 21 4.945 -0.918 -0.929 1.00 0.95 C ATOM 325 C ARG B 21 5.286 -1.218 -2.392 1.00 1.05 C ATOM 326 O ARG B 21 5.047 -2.310 -2.914 1.00 1.24 O ATOM 327 CB ARG B 21 6.222 -0.898 -0.059 1.00 1.09 C ATOM 328 CG ARG B 21 6.901 -2.250 0.182 1.00 1.76 C ATOM 329 CD ARG B 21 7.736 -2.221 1.477 1.00 1.66 C ATOM 330 NE ARG B 21 8.006 -3.581 1.977 1.00 2.76 N ATOM 331 CZ ARG B 21 7.501 -4.149 3.072 1.00 3.31 C ATOM 332 NH1 ARG B 21 6.745 -3.510 3.946 1.00 3.40 N ATOM 333 NH2 ARG B 21 7.741 -5.423 3.298 1.00 4.54 N ATOM 0 H ARG B 21 4.188 -2.421 0.341 1.00 1.07 H new ATOM 0 HA ARG B 21 4.521 0.085 -0.890 1.00 0.95 H new ATOM 0 HB2 ARG B 21 6.945 -0.231 -0.528 1.00 1.09 H new ATOM 0 HB3 ARG B 21 5.970 -0.465 0.909 1.00 1.09 H new ATOM 0 HG2 ARG B 21 6.147 -3.034 0.248 1.00 1.76 H new ATOM 0 HG3 ARG B 21 7.543 -2.496 -0.664 1.00 1.76 H new ATOM 0 HD2 ARG B 21 8.679 -1.707 1.292 1.00 1.66 H new ATOM 0 HD3 ARG B 21 7.206 -1.650 2.240 1.00 1.66 H new ATOM 0 HE ARG B 21 8.649 -4.149 1.425 1.00 2.76 H new ATOM 0 HH11 ARG B 21 6.518 -2.526 3.801 1.00 3.40 H new ATOM 0 HH12 ARG B 21 6.388 -4.000 4.766 1.00 3.40 H new ATOM 0 HH21 ARG B 21 8.306 -5.960 2.640 1.00 4.54 H new ATOM 0 HH22 ARG B 21 7.362 -5.873 4.131 1.00 4.54 H new ATOM 347 N GLY B 22 5.937 -0.234 -3.008 1.00 1.16 N ATOM 348 CA GLY B 22 6.512 -0.304 -4.349 1.00 1.47 C ATOM 349 C GLY B 22 7.931 -0.872 -4.331 1.00 1.44 C ATOM 350 O GLY B 22 8.455 -1.252 -3.283 1.00 1.89 O ATOM 0 H GLY B 22 6.085 0.674 -2.567 1.00 1.16 H new ATOM 0 HA2 GLY B 22 5.880 -0.926 -4.983 1.00 1.47 H new ATOM 0 HA3 GLY B 22 6.525 0.692 -4.791 1.00 1.47 H new ATOM 354 N VAL B 23 8.542 -0.957 -5.511 1.00 1.43 N ATOM 355 CA VAL B 23 9.698 -1.825 -5.779 1.00 1.60 C ATOM 356 C VAL B 23 11.039 -1.100 -5.778 1.00 1.21 C ATOM 357 O VAL B 23 11.137 0.011 -6.279 1.00 1.46 O ATOM 358 CB VAL B 23 9.536 -2.602 -7.101 1.00 2.42 C ATOM 359 CG1 VAL B 23 8.499 -3.725 -6.929 1.00 3.37 C ATOM 360 CG2 VAL B 23 9.131 -1.717 -8.296 1.00 2.56 C ATOM 0 H VAL B 23 8.246 -0.417 -6.325 1.00 1.43 H new ATOM 0 HA VAL B 23 9.712 -2.523 -4.942 1.00 1.60 H new ATOM 0 HB VAL B 23 10.519 -3.013 -7.330 1.00 2.42 H new ATOM 0 HG11 VAL B 23 8.392 -4.268 -7.868 1.00 3.37 H new ATOM 0 HG12 VAL B 23 8.831 -4.411 -6.149 1.00 3.37 H new ATOM 0 HG13 VAL B 23 7.538 -3.293 -6.648 1.00 3.37 H new ATOM 0 HG21 VAL B 23 9.036 -2.334 -9.190 1.00 2.56 H new ATOM 0 HG22 VAL B 23 8.176 -1.235 -8.085 1.00 2.56 H new ATOM 0 HG23 VAL B 23 9.893 -0.955 -8.460 1.00 2.56 H new ATOM 370 N VAL B 24 12.046 -1.757 -5.200 1.00 1.20 N ATOM 371 CA VAL B 24 13.406 -1.237 -4.963 1.00 1.14 C ATOM 372 C VAL B 24 14.179 -0.932 -6.255 1.00 1.05 C ATOM 373 O VAL B 24 13.846 -1.461 -7.314 1.00 1.11 O ATOM 374 CB VAL B 24 14.233 -2.196 -4.072 1.00 1.64 C ATOM 375 CG1 VAL B 24 13.510 -2.402 -2.728 1.00 2.52 C ATOM 376 CG2 VAL B 24 14.475 -3.573 -4.715 1.00 2.16 C ATOM 0 H VAL B 24 11.936 -2.714 -4.866 1.00 1.20 H new ATOM 0 HA VAL B 24 13.265 -0.290 -4.441 1.00 1.14 H new ATOM 0 HB VAL B 24 15.206 -1.725 -3.933 1.00 1.64 H new ATOM 0 HG11 VAL B 24 14.093 -3.077 -2.101 1.00 2.52 H new ATOM 0 HG12 VAL B 24 13.400 -1.442 -2.223 1.00 2.52 H new ATOM 0 HG13 VAL B 24 12.525 -2.833 -2.907 1.00 2.52 H new ATOM 0 HG21 VAL B 24 15.060 -4.194 -4.036 1.00 2.16 H new ATOM 0 HG22 VAL B 24 13.518 -4.055 -4.913 1.00 2.16 H new ATOM 0 HG23 VAL B 24 15.019 -3.447 -5.651 1.00 2.16 H new ATOM 386 N GLY B 25 15.221 -0.099 -6.139 1.00 1.26 N ATOM 387 CA GLY B 25 16.179 0.173 -7.212 1.00 1.47 C ATOM 388 C GLY B 25 17.347 -0.813 -7.195 1.00 1.51 C ATOM 389 O GLY B 25 17.138 -2.020 -7.080 1.00 1.71 O ATOM 0 H GLY B 25 15.423 0.413 -5.280 1.00 1.26 H new ATOM 0 HA2 GLY B 25 15.671 0.118 -8.175 1.00 1.47 H new ATOM 0 HA3 GLY B 25 16.560 1.189 -7.110 1.00 1.47 H new ATOM 393 N LEU B 26 18.569 -0.304 -7.362 1.00 1.48 N ATOM 394 CA LEU B 26 19.782 -1.075 -7.645 1.00 1.67 C ATOM 395 C LEU B 26 21.042 -0.200 -7.461 1.00 1.65 C ATOM 396 O LEU B 26 20.903 1.030 -7.414 1.00 1.57 O ATOM 397 CB LEU B 26 19.694 -1.722 -9.056 1.00 2.07 C ATOM 398 CG LEU B 26 19.984 -0.812 -10.273 1.00 2.35 C ATOM 399 CD1 LEU B 26 19.999 -1.674 -11.545 1.00 3.21 C ATOM 400 CD2 LEU B 26 18.951 0.309 -10.450 1.00 2.25 C ATOM 0 H LEU B 26 18.748 0.698 -7.301 1.00 1.48 H new ATOM 0 HA LEU B 26 19.865 -1.891 -6.927 1.00 1.67 H new ATOM 0 HB2 LEU B 26 20.391 -2.559 -9.087 1.00 2.07 H new ATOM 0 HB3 LEU B 26 18.693 -2.136 -9.175 1.00 2.07 H new ATOM 0 HG LEU B 26 20.949 -0.337 -10.096 1.00 2.35 H new ATOM 0 HD11 LEU B 26 20.203 -1.043 -12.410 1.00 3.21 H new ATOM 0 HD12 LEU B 26 20.775 -2.435 -11.460 1.00 3.21 H new ATOM 0 HD13 LEU B 26 19.030 -2.157 -11.669 1.00 3.21 H new ATOM 0 HD21 LEU B 26 19.212 0.910 -11.321 1.00 2.25 H new ATOM 0 HD22 LEU B 26 17.962 -0.127 -10.594 1.00 2.25 H new ATOM 0 HD23 LEU B 26 18.944 0.941 -9.562 1.00 2.25 H new ATOM 412 N PRO B 27 22.235 -0.821 -7.351 1.00 1.86 N ATOM 413 CA PRO B 27 23.524 -0.145 -7.442 1.00 1.97 C ATOM 414 C PRO B 27 24.063 -0.108 -8.893 1.00 2.41 C ATOM 415 O PRO B 27 23.532 -0.862 -9.747 1.00 2.61 O ATOM 416 CB PRO B 27 24.437 -0.984 -6.548 1.00 2.04 C ATOM 417 CG PRO B 27 23.977 -2.404 -6.871 1.00 2.28 C ATOM 418 CD PRO B 27 22.484 -2.249 -7.189 1.00 2.16 C ATOM 0 HA PRO B 27 23.459 0.899 -7.136 1.00 1.97 H new ATOM 0 HB2 PRO B 27 25.490 -0.833 -6.784 1.00 2.04 H new ATOM 0 HB3 PRO B 27 24.309 -0.743 -5.493 1.00 2.04 H new ATOM 0 HG2 PRO B 27 24.524 -2.818 -7.718 1.00 2.28 H new ATOM 0 HG3 PRO B 27 24.138 -3.077 -6.028 1.00 2.28 H new ATOM 0 HD2 PRO B 27 22.223 -2.793 -8.097 1.00 2.16 H new ATOM 0 HD3 PRO B 27 21.873 -2.660 -6.385 1.00 2.16 H new ATOM 427 N PRO C 11 -22.375 0.248 4.275 1.00 1.82 N ATOM 428 CA PRO C 11 -21.117 0.187 3.485 1.00 1.66 C ATOM 429 C PRO C 11 -20.328 -1.113 3.760 1.00 1.37 C ATOM 430 O PRO C 11 -20.586 -1.770 4.780 1.00 1.32 O ATOM 431 CB PRO C 11 -20.301 1.429 3.874 1.00 1.77 C ATOM 432 CG PRO C 11 -20.649 1.599 5.351 1.00 1.93 C ATOM 433 CD PRO C 11 -22.124 1.196 5.389 1.00 2.04 C ATOM 0 HA PRO C 11 -21.334 0.178 2.417 1.00 1.66 H new ATOM 0 HB2 PRO C 11 -19.232 1.277 3.723 1.00 1.77 H new ATOM 0 HB3 PRO C 11 -20.585 2.302 3.286 1.00 1.77 H new ATOM 0 HG2 PRO C 11 -20.037 0.961 5.989 1.00 1.93 H new ATOM 0 HG3 PRO C 11 -20.499 2.625 5.688 1.00 1.93 H new ATOM 0 HD2 PRO C 11 -22.367 0.732 6.345 1.00 2.04 H new ATOM 0 HD3 PRO C 11 -22.761 2.075 5.291 1.00 2.04 H new ATOM 443 N PRO C 12 -19.364 -1.465 2.890 1.00 1.28 N ATOM 444 CA PRO C 12 -18.332 -2.448 3.194 1.00 1.16 C ATOM 445 C PRO C 12 -17.347 -1.818 4.197 1.00 1.05 C ATOM 446 O PRO C 12 -17.788 -1.159 5.144 1.00 1.24 O ATOM 447 CB PRO C 12 -17.762 -2.809 1.819 1.00 1.36 C ATOM 448 CG PRO C 12 -17.827 -1.493 1.054 1.00 1.43 C ATOM 449 CD PRO C 12 -19.125 -0.874 1.574 1.00 1.45 C ATOM 0 HA PRO C 12 -18.660 -3.364 3.686 1.00 1.16 H new ATOM 0 HB2 PRO C 12 -16.740 -3.181 1.893 1.00 1.36 H new ATOM 0 HB3 PRO C 12 -18.350 -3.587 1.332 1.00 1.36 H new ATOM 0 HG2 PRO C 12 -16.964 -0.860 1.261 1.00 1.43 H new ATOM 0 HG3 PRO C 12 -17.856 -1.651 -0.024 1.00 1.43 H new ATOM 0 HD2 PRO C 12 -19.037 0.210 1.645 1.00 1.45 H new ATOM 0 HD3 PRO C 12 -19.954 -1.083 0.898 1.00 1.45 H new ATOM 457 N GLY C 13 -16.035 -2.006 4.038 1.00 0.91 N ATOM 458 CA GLY C 13 -15.047 -1.318 4.874 1.00 0.95 C ATOM 459 C GLY C 13 -14.805 0.140 4.434 1.00 0.83 C ATOM 460 O GLY C 13 -14.954 0.456 3.249 1.00 0.92 O ATOM 0 H GLY C 13 -15.632 -2.629 3.338 1.00 0.91 H new ATOM 0 HA2 GLY C 13 -15.384 -1.329 5.911 1.00 0.95 H new ATOM 0 HA3 GLY C 13 -14.105 -1.865 4.839 1.00 0.95 H new ATOM 464 N PRO C 14 -14.421 1.036 5.361 1.00 0.97 N ATOM 465 CA PRO C 14 -14.220 2.459 5.104 1.00 1.35 C ATOM 466 C PRO C 14 -12.803 2.737 4.566 1.00 1.60 C ATOM 467 O PRO C 14 -12.025 3.402 5.241 1.00 3.17 O ATOM 468 CB PRO C 14 -14.474 3.112 6.471 1.00 1.88 C ATOM 469 CG PRO C 14 -13.870 2.086 7.432 1.00 1.66 C ATOM 470 CD PRO C 14 -14.299 0.773 6.789 1.00 1.18 C ATOM 0 HA PRO C 14 -14.882 2.855 4.334 1.00 1.35 H new ATOM 0 HB2 PRO C 14 -13.989 4.084 6.555 1.00 1.88 H new ATOM 0 HB3 PRO C 14 -15.537 3.269 6.657 1.00 1.88 H new ATOM 0 HG2 PRO C 14 -12.786 2.175 7.498 1.00 1.66 H new ATOM 0 HG3 PRO C 14 -14.260 2.193 8.444 1.00 1.66 H new ATOM 0 HD2 PRO C 14 -13.565 -0.010 6.978 1.00 1.18 H new ATOM 0 HD3 PRO C 14 -15.247 0.429 7.203 1.00 1.18 H new ATOM 478 N GLN C 15 -12.463 2.216 3.375 1.00 1.14 N ATOM 479 CA GLN C 15 -11.158 2.378 2.717 1.00 1.06 C ATOM 480 C GLN C 15 -10.036 1.570 3.409 1.00 1.00 C ATOM 481 O GLN C 15 -10.061 1.285 4.607 1.00 1.57 O ATOM 482 CB GLN C 15 -10.819 3.884 2.594 1.00 1.17 C ATOM 483 CG GLN C 15 -9.778 4.274 1.544 1.00 1.35 C ATOM 484 CD GLN C 15 -10.218 3.977 0.121 1.00 1.79 C ATOM 485 OE1 GLN C 15 -11.189 4.494 -0.395 1.00 2.55 O ATOM 486 NE2 GLN C 15 -9.532 3.095 -0.564 1.00 1.64 N ATOM 0 H GLN C 15 -13.112 1.652 2.826 1.00 1.14 H new ATOM 0 HA GLN C 15 -11.228 1.960 1.713 1.00 1.06 H new ATOM 0 HB2 GLN C 15 -11.741 4.423 2.375 1.00 1.17 H new ATOM 0 HB3 GLN C 15 -10.469 4.234 3.565 1.00 1.17 H new ATOM 0 HG2 GLN C 15 -9.562 5.338 1.635 1.00 1.35 H new ATOM 0 HG3 GLN C 15 -8.849 3.741 1.748 1.00 1.35 H new ATOM 0 HE21 GLN C 15 -8.714 2.650 -0.148 1.00 1.64 H new ATOM 0 HE22 GLN C 15 -9.816 2.853 -1.513 1.00 1.64 H new ATOM 495 N GLY C 16 -9.032 1.173 2.626 1.00 0.91 N ATOM 496 CA GLY C 16 -7.750 0.660 3.109 1.00 0.96 C ATOM 497 C GLY C 16 -6.719 1.779 3.251 1.00 1.05 C ATOM 498 O GLY C 16 -6.774 2.792 2.554 1.00 1.17 O ATOM 0 H GLY C 16 -9.091 1.201 1.608 1.00 0.91 H new ATOM 0 HA2 GLY C 16 -7.892 0.170 4.072 1.00 0.96 H new ATOM 0 HA3 GLY C 16 -7.376 -0.096 2.419 1.00 0.96 H new ATOM 502 N ILE C 17 -5.747 1.592 4.142 1.00 1.11 N ATOM 503 CA ILE C 17 -4.710 2.598 4.439 1.00 1.28 C ATOM 504 C ILE C 17 -3.711 2.730 3.272 1.00 1.15 C ATOM 505 O ILE C 17 -3.395 1.737 2.616 1.00 1.07 O ATOM 506 CB ILE C 17 -4.016 2.271 5.789 1.00 1.48 C ATOM 507 CG1 ILE C 17 -5.050 2.156 6.940 1.00 1.70 C ATOM 508 CG2 ILE C 17 -2.965 3.348 6.113 1.00 1.74 C ATOM 509 CD1 ILE C 17 -4.462 1.689 8.278 1.00 2.06 C ATOM 0 H ILE C 17 -5.650 0.735 4.686 1.00 1.11 H new ATOM 0 HA ILE C 17 -5.184 3.574 4.546 1.00 1.28 H new ATOM 0 HB ILE C 17 -3.519 1.306 5.693 1.00 1.48 H new ATOM 0 HG12 ILE C 17 -5.524 3.127 7.085 1.00 1.70 H new ATOM 0 HG13 ILE C 17 -5.834 1.461 6.639 1.00 1.70 H new ATOM 0 HG21 ILE C 17 -2.482 3.112 7.061 1.00 1.74 H new ATOM 0 HG22 ILE C 17 -2.216 3.375 5.322 1.00 1.74 H new ATOM 0 HG23 ILE C 17 -3.451 4.321 6.186 1.00 1.74 H new ATOM 0 HD11 ILE C 17 -5.254 1.637 9.025 1.00 2.06 H new ATOM 0 HD12 ILE C 17 -4.014 0.703 8.154 1.00 2.06 H new ATOM 0 HD13 ILE C 17 -3.699 2.395 8.606 1.00 2.06 H new ATOM 521 N ALA C 18 -3.213 3.944 3.015 1.00 1.22 N ATOM 522 CA ALA C 18 -2.186 4.235 2.012 1.00 1.17 C ATOM 523 C ALA C 18 -0.829 3.570 2.321 1.00 1.16 C ATOM 524 O ALA C 18 -0.437 3.415 3.477 1.00 1.28 O ATOM 525 CB ALA C 18 -2.028 5.758 1.904 1.00 1.30 C ATOM 0 H ALA C 18 -3.524 4.777 3.516 1.00 1.22 H new ATOM 0 HA ALA C 18 -2.514 3.813 1.062 1.00 1.17 H new ATOM 0 HB1 ALA C 18 -1.266 5.993 1.161 1.00 1.30 H new ATOM 0 HB2 ALA C 18 -2.977 6.202 1.604 1.00 1.30 H new ATOM 0 HB3 ALA C 18 -1.728 6.162 2.871 1.00 1.30 H new ATOM 531 N GLY C 19 -0.085 3.229 1.266 1.00 1.11 N ATOM 532 CA GLY C 19 1.179 2.501 1.330 1.00 1.11 C ATOM 533 C GLY C 19 2.420 3.386 1.486 1.00 0.99 C ATOM 534 O GLY C 19 2.584 4.408 0.825 1.00 1.01 O ATOM 0 H GLY C 19 -0.358 3.462 0.311 1.00 1.11 H new ATOM 0 HA2 GLY C 19 1.139 1.804 2.167 1.00 1.11 H new ATOM 0 HA3 GLY C 19 1.286 1.905 0.424 1.00 1.11 H new ATOM 538 N GLN C 20 3.350 2.895 2.303 1.00 1.17 N ATOM 539 CA GLN C 20 4.720 3.390 2.467 1.00 1.02 C ATOM 540 C GLN C 20 5.599 3.072 1.246 1.00 0.93 C ATOM 541 O GLN C 20 5.327 2.101 0.536 1.00 1.17 O ATOM 542 CB GLN C 20 5.327 2.809 3.772 1.00 1.27 C ATOM 543 CG GLN C 20 6.087 1.453 3.718 1.00 2.36 C ATOM 544 CD GLN C 20 5.268 0.178 3.472 1.00 3.15 C ATOM 545 OE1 GLN C 20 5.556 -0.886 4.006 1.00 3.89 O ATOM 546 NE2 GLN C 20 4.284 0.184 2.603 1.00 3.77 N ATOM 0 H GLN C 20 3.158 2.094 2.905 1.00 1.17 H new ATOM 0 HA GLN C 20 4.687 4.477 2.544 1.00 1.02 H new ATOM 0 HB2 GLN C 20 6.014 3.554 4.174 1.00 1.27 H new ATOM 0 HB3 GLN C 20 4.515 2.702 4.492 1.00 1.27 H new ATOM 0 HG2 GLN C 20 6.840 1.523 2.933 1.00 2.36 H new ATOM 0 HG3 GLN C 20 6.620 1.331 4.661 1.00 2.36 H new ATOM 0 HE21 GLN C 20 4.018 1.053 2.140 1.00 3.77 H new ATOM 0 HE22 GLN C 20 3.785 -0.680 2.391 1.00 3.77 H new ATOM 555 N ARG C 21 6.687 3.826 1.030 1.00 0.94 N ATOM 556 CA ARG C 21 7.644 3.595 -0.053 1.00 1.07 C ATOM 557 C ARG C 21 8.367 2.237 0.018 1.00 1.04 C ATOM 558 O ARG C 21 8.554 1.662 1.091 1.00 1.09 O ATOM 559 CB ARG C 21 8.657 4.753 -0.032 1.00 1.30 C ATOM 560 CG ARG C 21 9.392 4.928 -1.366 1.00 1.87 C ATOM 561 CD ARG C 21 10.408 6.063 -1.325 1.00 1.57 C ATOM 562 NE ARG C 21 11.565 5.772 -0.455 1.00 2.05 N ATOM 563 CZ ARG C 21 12.496 6.651 -0.085 1.00 2.50 C ATOM 564 NH1 ARG C 21 12.520 7.889 -0.543 1.00 2.90 N ATOM 565 NH2 ARG C 21 13.437 6.307 0.766 1.00 3.87 N ATOM 0 H ARG C 21 6.927 4.626 1.615 1.00 0.94 H new ATOM 0 HA ARG C 21 7.089 3.561 -0.990 1.00 1.07 H new ATOM 0 HB2 ARG C 21 8.137 5.679 0.215 1.00 1.30 H new ATOM 0 HB3 ARG C 21 9.387 4.576 0.758 1.00 1.30 H new ATOM 0 HG2 ARG C 21 9.900 3.998 -1.622 1.00 1.87 H new ATOM 0 HG3 ARG C 21 8.666 5.123 -2.155 1.00 1.87 H new ATOM 0 HD2 ARG C 21 10.762 6.263 -2.336 1.00 1.57 H new ATOM 0 HD3 ARG C 21 9.916 6.971 -0.975 1.00 1.57 H new ATOM 0 HE ARG C 21 11.660 4.818 -0.108 1.00 2.05 H new ATOM 0 HH11 ARG C 21 11.809 8.202 -1.204 1.00 2.90 H new ATOM 0 HH12 ARG C 21 13.249 8.532 -0.236 1.00 2.90 H new ATOM 0 HH21 ARG C 21 13.458 5.362 1.148 1.00 3.87 H new ATOM 0 HH22 ARG C 21 14.146 6.986 1.044 1.00 3.87 H new ATOM 579 N GLY C 22 8.883 1.781 -1.126 1.00 1.04 N ATOM 580 CA GLY C 22 9.965 0.793 -1.193 1.00 0.97 C ATOM 581 C GLY C 22 11.299 1.316 -0.637 1.00 0.88 C ATOM 582 O GLY C 22 11.479 2.510 -0.377 1.00 0.96 O ATOM 0 H GLY C 22 8.558 2.090 -2.042 1.00 1.04 H new ATOM 0 HA2 GLY C 22 9.671 -0.097 -0.636 1.00 0.97 H new ATOM 0 HA3 GLY C 22 10.106 0.488 -2.230 1.00 0.97 H new ATOM 586 N VAL C 23 12.242 0.391 -0.465 1.00 1.05 N ATOM 587 CA VAL C 23 13.610 0.633 0.035 1.00 1.23 C ATOM 588 C VAL C 23 14.438 1.448 -0.983 1.00 1.07 C ATOM 589 O VAL C 23 14.082 1.533 -2.151 1.00 0.99 O ATOM 590 CB VAL C 23 14.326 -0.697 0.414 1.00 1.62 C ATOM 591 CG1 VAL C 23 15.467 -0.453 1.414 1.00 2.15 C ATOM 592 CG2 VAL C 23 13.364 -1.722 1.054 1.00 1.70 C ATOM 0 H VAL C 23 12.074 -0.592 -0.677 1.00 1.05 H new ATOM 0 HA VAL C 23 13.526 1.225 0.946 1.00 1.23 H new ATOM 0 HB VAL C 23 14.714 -1.095 -0.523 1.00 1.62 H new ATOM 0 HG11 VAL C 23 15.946 -1.401 1.658 1.00 2.15 H new ATOM 0 HG12 VAL C 23 16.201 0.221 0.972 1.00 2.15 H new ATOM 0 HG13 VAL C 23 15.065 -0.005 2.323 1.00 2.15 H new ATOM 0 HG21 VAL C 23 13.912 -2.631 1.300 1.00 1.70 H new ATOM 0 HG22 VAL C 23 12.935 -1.300 1.963 1.00 1.70 H new ATOM 0 HG23 VAL C 23 12.565 -1.959 0.352 1.00 1.70 H new ATOM 602 N VAL C 24 15.527 2.072 -0.537 1.00 1.15 N ATOM 603 CA VAL C 24 16.495 2.825 -1.364 1.00 1.11 C ATOM 604 C VAL C 24 17.541 1.890 -2.018 1.00 0.93 C ATOM 605 O VAL C 24 17.460 0.672 -1.852 1.00 0.96 O ATOM 606 CB VAL C 24 17.194 3.922 -0.518 1.00 1.50 C ATOM 607 CG1 VAL C 24 16.170 4.972 -0.060 1.00 2.28 C ATOM 608 CG2 VAL C 24 17.891 3.374 0.740 1.00 2.28 C ATOM 0 H VAL C 24 15.778 2.072 0.452 1.00 1.15 H new ATOM 0 HA VAL C 24 15.938 3.304 -2.169 1.00 1.11 H new ATOM 0 HB VAL C 24 17.953 4.356 -1.169 1.00 1.50 H new ATOM 0 HG11 VAL C 24 16.673 5.736 0.533 1.00 2.28 H new ATOM 0 HG12 VAL C 24 15.708 5.435 -0.932 1.00 2.28 H new ATOM 0 HG13 VAL C 24 15.401 4.491 0.545 1.00 2.28 H new ATOM 0 HG21 VAL C 24 18.358 4.195 1.284 1.00 2.28 H new ATOM 0 HG22 VAL C 24 17.156 2.887 1.380 1.00 2.28 H new ATOM 0 HG23 VAL C 24 18.653 2.652 0.448 1.00 2.28 H new ATOM 618 N GLY C 25 18.536 2.463 -2.715 1.00 0.98 N ATOM 619 CA GLY C 25 19.735 1.767 -3.209 1.00 0.98 C ATOM 620 C GLY C 25 20.603 1.133 -2.111 1.00 1.24 C ATOM 621 O GLY C 25 20.302 1.255 -0.922 1.00 1.61 O ATOM 0 H GLY C 25 18.528 3.454 -2.958 1.00 0.98 H new ATOM 0 HA2 GLY C 25 19.426 0.987 -3.905 1.00 0.98 H new ATOM 0 HA3 GLY C 25 20.344 2.474 -3.772 1.00 0.98 H new ATOM 625 N LEU C 26 21.624 0.380 -2.540 1.00 1.32 N ATOM 626 CA LEU C 26 22.290 -0.650 -1.718 1.00 1.83 C ATOM 627 C LEU C 26 23.593 -0.176 -1.049 1.00 2.18 C ATOM 628 O LEU C 26 24.510 0.238 -1.791 1.00 2.34 O ATOM 629 CB LEU C 26 22.538 -1.930 -2.557 1.00 2.08 C ATOM 630 CG LEU C 26 21.442 -2.404 -3.525 1.00 2.61 C ATOM 631 CD1 LEU C 26 21.753 -3.838 -3.953 1.00 3.63 C ATOM 632 CD2 LEU C 26 20.029 -2.401 -2.951 1.00 3.23 C ATOM 0 H LEU C 26 22.018 0.466 -3.477 1.00 1.32 H new ATOM 0 HA LEU C 26 21.605 -0.872 -0.900 1.00 1.83 H new ATOM 0 HB2 LEU C 26 23.447 -1.773 -3.138 1.00 2.08 H new ATOM 0 HB3 LEU C 26 22.741 -2.746 -1.863 1.00 2.08 H new ATOM 0 HG LEU C 26 21.453 -1.691 -4.349 1.00 2.61 H new ATOM 0 HD11 LEU C 26 20.983 -4.188 -4.641 1.00 3.63 H new ATOM 0 HD12 LEU C 26 22.723 -3.867 -4.449 1.00 3.63 H new ATOM 0 HD13 LEU C 26 21.775 -4.483 -3.075 1.00 3.63 H new ATOM 0 HD21 LEU C 26 19.328 -2.751 -3.709 1.00 3.23 H new ATOM 0 HD22 LEU C 26 19.987 -3.061 -2.085 1.00 3.23 H new ATOM 0 HD23 LEU C 26 19.761 -1.389 -2.649 1.00 3.23 H new