USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 411 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 37 ASN : amide:sc= -2.84! C(o=-2.9!,f=-7.1!) USER MOD Set 1.2: A 52 MET CE :methyl -136:sc= -0.0276 (180deg=0) USER MOD Set 2.1: A 35 GLN : amide:sc= -3.71! C(o=-4.3!,f=-4.5!) USER MOD Set 2.2: A 53 ASN : amide:sc= -0.578 K(o=-4.3,f=-9!) USER MOD Set 3.1: A 9 LYS NZ :NH3+ 156:sc= -1.01 (180deg=-2.72!) USER MOD Set 3.2: A 49 GLN : amide:sc= -8.36! C(o=-9.4!,f=-11!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc=-0.00292 USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.0677 (180deg=-0.317) USER MOD Single : A 17 THR OG1 : rot 57:sc= 0.637! USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= -0.0109 (180deg=-0.11) USER MOD Single : A 25 THR OG1 : rot -57:sc= 1.16 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.205 USER MOD Single : A 40 SER OG : rot -35:sc= 1 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 30:sc= -1.86! USER MOD Single : A 47 GLN : amide:sc= -1.85 K(o=-1.8,f=-9.4!) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=0.53) USER MOD Single : A 50 GLN : amide:sc= -4.11 K(o=-4.1,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.426 25.376 -0.912 1.00 4.61 N ATOM 2 CA ALA A 1 -8.762 24.065 -1.525 1.00 3.83 C ATOM 3 C ALA A 1 -7.728 23.006 -1.158 1.00 3.08 C ATOM 4 O ALA A 1 -6.891 22.631 -1.979 1.00 3.38 O ATOM 5 CB ALA A 1 -8.862 24.199 -3.037 1.00 4.18 C ATOM 0 H1 ALA A 1 -9.146 26.078 -1.178 1.00 4.61 H new ATOM 0 H2 ALA A 1 -8.402 25.279 0.123 1.00 4.61 H new ATOM 0 H3 ALA A 1 -7.494 25.690 -1.252 1.00 4.61 H new ATOM 0 HA ALA A 1 -9.728 23.747 -1.133 1.00 3.83 H new ATOM 0 HB1 ALA A 1 -9.109 23.231 -3.473 1.00 4.18 H new ATOM 0 HB2 ALA A 1 -9.641 24.919 -3.288 1.00 4.18 H new ATOM 0 HB3 ALA A 1 -7.908 24.544 -3.436 1.00 4.18 H new ATOM 13 N VAL A 2 -7.788 22.528 0.081 1.00 2.44 N ATOM 14 CA VAL A 2 -6.855 21.510 0.553 1.00 1.95 C ATOM 15 C VAL A 2 -7.462 20.685 1.685 1.00 1.93 C ATOM 16 O VAL A 2 -7.717 21.199 2.774 1.00 2.54 O ATOM 17 CB VAL A 2 -5.533 22.139 1.036 1.00 1.96 C ATOM 18 CG1 VAL A 2 -4.828 22.843 -0.113 1.00 2.56 C ATOM 19 CG2 VAL A 2 -5.784 23.102 2.186 1.00 2.46 C ATOM 0 H VAL A 2 -8.472 22.829 0.776 1.00 2.44 H new ATOM 0 HA VAL A 2 -6.647 20.856 -0.294 1.00 1.95 H new ATOM 0 HB VAL A 2 -4.885 21.341 1.399 1.00 1.96 H new ATOM 0 HG11 VAL A 2 -3.897 23.281 0.245 1.00 2.56 H new ATOM 0 HG12 VAL A 2 -4.610 22.123 -0.902 1.00 2.56 H new ATOM 0 HG13 VAL A 2 -5.471 23.630 -0.507 1.00 2.56 H new ATOM 0 HG21 VAL A 2 -4.838 23.535 2.511 1.00 2.46 H new ATOM 0 HG22 VAL A 2 -6.452 23.897 1.855 1.00 2.46 H new ATOM 0 HG23 VAL A 2 -6.242 22.565 3.017 1.00 2.46 H new ATOM 29 N ALA A 3 -7.692 19.403 1.419 1.00 1.62 N ATOM 30 CA ALA A 3 -8.266 18.503 2.412 1.00 1.59 C ATOM 31 C ALA A 3 -9.498 19.118 3.069 1.00 1.61 C ATOM 32 O ALA A 3 -9.419 19.669 4.167 1.00 1.94 O ATOM 33 CB ALA A 3 -7.226 18.146 3.464 1.00 1.81 C ATOM 0 H ALA A 3 -7.489 18.964 0.521 1.00 1.62 H new ATOM 0 HA ALA A 3 -8.578 17.592 1.901 1.00 1.59 H new ATOM 0 HB1 ALA A 3 -7.668 17.474 4.199 1.00 1.81 H new ATOM 0 HB2 ALA A 3 -6.379 17.654 2.986 1.00 1.81 H new ATOM 0 HB3 ALA A 3 -6.885 19.054 3.962 1.00 1.81 H new ATOM 39 N GLU A 4 -10.637 19.018 2.390 1.00 1.33 N ATOM 40 CA GLU A 4 -11.887 19.562 2.906 1.00 1.44 C ATOM 41 C GLU A 4 -12.797 18.445 3.405 1.00 1.34 C ATOM 42 O GLU A 4 -13.136 18.385 4.587 1.00 1.59 O ATOM 43 CB GLU A 4 -12.603 20.370 1.823 1.00 1.45 C ATOM 44 CG GLU A 4 -11.814 21.576 1.340 1.00 1.73 C ATOM 45 CD GLU A 4 -11.565 22.590 2.440 1.00 2.12 C ATOM 46 OE1 GLU A 4 -12.412 23.490 2.619 1.00 2.38 O ATOM 47 OE2 GLU A 4 -10.524 22.484 3.121 1.00 2.68 O ATOM 0 H GLU A 4 -10.719 18.564 1.480 1.00 1.33 H new ATOM 0 HA GLU A 4 -11.651 20.219 3.743 1.00 1.44 H new ATOM 0 HB2 GLU A 4 -12.811 19.719 0.974 1.00 1.45 H new ATOM 0 HB3 GLU A 4 -13.565 20.707 2.209 1.00 1.45 H new ATOM 0 HG2 GLU A 4 -10.858 21.242 0.936 1.00 1.73 H new ATOM 0 HG3 GLU A 4 -12.355 22.056 0.524 1.00 1.73 H new ATOM 54 N SER A 5 -13.193 17.562 2.494 1.00 1.06 N ATOM 55 CA SER A 5 -14.061 16.442 2.838 1.00 1.02 C ATOM 56 C SER A 5 -13.779 15.246 1.937 1.00 0.85 C ATOM 57 O SER A 5 -14.556 14.938 1.032 1.00 1.21 O ATOM 58 CB SER A 5 -15.530 16.852 2.715 1.00 1.13 C ATOM 59 OG SER A 5 -15.837 17.926 3.587 1.00 1.80 O ATOM 0 H SER A 5 -12.926 17.601 1.510 1.00 1.06 H new ATOM 0 HA SER A 5 -13.857 16.156 3.870 1.00 1.02 H new ATOM 0 HB2 SER A 5 -15.744 17.143 1.687 1.00 1.13 H new ATOM 0 HB3 SER A 5 -16.169 15.999 2.945 1.00 1.13 H new ATOM 0 HG SER A 5 -16.781 18.169 3.487 1.00 1.80 H new ATOM 65 N VAL A 6 -12.660 14.573 2.189 1.00 0.45 N ATOM 66 CA VAL A 6 -12.271 13.410 1.400 1.00 0.31 C ATOM 67 C VAL A 6 -12.777 12.123 2.046 1.00 0.33 C ATOM 68 O VAL A 6 -12.372 11.773 3.154 1.00 0.55 O ATOM 69 CB VAL A 6 -10.747 13.317 1.216 1.00 0.46 C ATOM 70 CG1 VAL A 6 -10.420 12.668 -0.114 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.079 14.684 1.323 1.00 1.06 C ATOM 0 H VAL A 6 -12.007 14.814 2.934 1.00 0.45 H new ATOM 0 HA VAL A 6 -12.728 13.533 0.418 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.352 12.698 2.022 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -9.338 12.608 -0.233 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -10.845 11.665 -0.143 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.841 13.264 -0.923 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.003 14.575 1.187 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.477 15.345 0.553 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.279 15.111 2.306 1.00 1.06 H new ATOM 81 N ILE A 7 -13.662 11.419 1.343 1.00 0.27 N ATOM 82 CA ILE A 7 -14.242 10.186 1.859 1.00 0.39 C ATOM 83 C ILE A 7 -14.657 9.254 0.726 1.00 0.46 C ATOM 84 O ILE A 7 -15.847 9.029 0.506 1.00 0.96 O ATOM 85 CB ILE A 7 -15.470 10.468 2.755 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.495 11.344 2.023 1.00 1.30 C ATOM 87 CG2 ILE A 7 -15.044 11.132 4.056 1.00 1.34 C ATOM 88 CD1 ILE A 7 -16.074 12.791 1.877 1.00 1.92 C ATOM 0 H ILE A 7 -13.992 11.683 0.415 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.469 9.704 2.458 1.00 0.39 H new ATOM 0 HB ILE A 7 -15.940 9.513 2.988 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -16.673 10.926 1.032 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -17.442 11.304 2.561 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.923 11.322 4.672 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -14.360 10.475 4.593 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.544 12.075 3.836 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -16.851 13.344 1.349 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -15.924 13.228 2.864 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -15.143 12.844 1.312 1.00 1.92 H new ATOM 100 N GLY A 8 -13.688 8.695 0.014 1.00 0.32 N ATOM 101 CA GLY A 8 -14.031 7.821 -1.088 1.00 0.59 C ATOM 102 C GLY A 8 -13.315 6.484 -1.079 1.00 0.39 C ATOM 103 O GLY A 8 -12.250 6.332 -1.678 1.00 0.45 O ATOM 0 H GLY A 8 -12.690 8.827 0.175 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -15.106 7.643 -1.072 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.806 8.333 -2.024 1.00 0.59 H new ATOM 107 N LYS A 9 -13.899 5.523 -0.384 1.00 0.38 N ATOM 108 CA LYS A 9 -13.383 4.176 -0.328 1.00 0.33 C ATOM 109 C LYS A 9 -14.557 3.223 -0.418 1.00 0.38 C ATOM 110 O LYS A 9 -15.694 3.618 -0.154 1.00 0.47 O ATOM 111 CB LYS A 9 -12.616 3.928 0.971 1.00 0.47 C ATOM 112 CG LYS A 9 -11.970 5.170 1.554 1.00 0.90 C ATOM 113 CD LYS A 9 -11.114 4.828 2.757 1.00 0.62 C ATOM 114 CE LYS A 9 -11.865 5.068 4.058 1.00 1.13 C ATOM 115 NZ LYS A 9 -11.087 4.618 5.241 1.00 1.60 N ATOM 0 H LYS A 9 -14.751 5.662 0.160 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.689 4.020 -1.154 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.298 3.506 1.709 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.843 3.181 0.788 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.357 5.655 0.794 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -12.742 5.883 1.844 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.805 3.784 2.701 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -10.206 5.431 2.743 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -12.091 6.130 4.155 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -12.818 4.540 4.029 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -11.406 5.137 6.084 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -11.233 3.599 5.385 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -10.076 4.804 5.083 1.00 1.60 H new ATOM 129 N ARG A 10 -14.311 1.979 -0.783 1.00 0.41 N ATOM 130 CA ARG A 10 -15.410 1.030 -0.861 1.00 0.57 C ATOM 131 C ARG A 10 -15.654 0.380 0.498 1.00 0.63 C ATOM 132 O ARG A 10 -16.730 -0.143 0.785 1.00 0.82 O ATOM 133 CB ARG A 10 -15.193 -0.005 -1.972 1.00 0.61 C ATOM 134 CG ARG A 10 -16.376 -0.115 -2.924 1.00 1.08 C ATOM 135 CD ARG A 10 -16.170 -1.202 -3.967 1.00 1.40 C ATOM 136 NE ARG A 10 -16.215 -2.539 -3.382 1.00 2.08 N ATOM 137 CZ ARG A 10 -15.937 -3.650 -4.060 1.00 2.76 C ATOM 138 NH1 ARG A 10 -15.574 -3.580 -5.333 1.00 3.07 N ATOM 139 NH2 ARG A 10 -16.017 -4.830 -3.462 1.00 3.63 N ATOM 0 H ARG A 10 -13.392 1.608 -1.024 1.00 0.41 H new ATOM 0 HA ARG A 10 -16.313 1.579 -1.130 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -14.301 0.261 -2.539 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -15.005 -0.979 -1.521 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -17.281 -0.326 -2.354 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -16.530 0.842 -3.423 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -16.938 -1.117 -4.736 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -15.209 -1.054 -4.459 1.00 1.40 H new ATOM 0 HE ARG A 10 -16.474 -2.626 -2.399 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -15.507 -2.673 -5.795 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -15.361 -4.433 -5.850 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -16.292 -4.887 -2.481 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -15.804 -5.681 -3.982 1.00 3.63 H new ATOM 153 N VAL A 11 -14.623 0.442 1.303 1.00 0.56 N ATOM 154 CA VAL A 11 -14.592 -0.038 2.677 1.00 0.69 C ATOM 155 C VAL A 11 -13.293 0.472 3.285 1.00 0.70 C ATOM 156 O VAL A 11 -12.712 1.436 2.786 1.00 0.76 O ATOM 157 CB VAL A 11 -14.615 -1.578 2.807 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.407 -1.992 4.041 1.00 1.30 C ATOM 159 CG2 VAL A 11 -15.174 -2.258 1.570 1.00 1.06 C ATOM 0 H VAL A 11 -13.734 0.848 1.010 1.00 0.56 H new ATOM 0 HA VAL A 11 -15.487 0.325 3.181 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.581 -1.906 2.912 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -15.415 -3.079 4.120 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -14.943 -1.567 4.931 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.430 -1.627 3.956 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -15.168 -3.338 1.714 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -16.196 -1.921 1.400 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -14.560 -2.004 0.706 1.00 1.06 H new ATOM 169 N GLY A 12 -12.834 -0.157 4.346 1.00 0.78 N ATOM 170 CA GLY A 12 -11.581 0.253 4.929 1.00 0.98 C ATOM 171 C GLY A 12 -11.733 1.073 6.180 1.00 0.78 C ATOM 172 O GLY A 12 -11.409 2.258 6.211 1.00 1.06 O ATOM 0 H GLY A 12 -13.299 -0.936 4.812 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -10.990 -0.634 5.157 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -11.020 0.830 4.194 1.00 0.98 H new ATOM 176 N ASP A 13 -12.276 0.447 7.193 1.00 0.82 N ATOM 177 CA ASP A 13 -12.430 1.074 8.486 1.00 0.83 C ATOM 178 C ASP A 13 -12.420 -0.006 9.546 1.00 0.82 C ATOM 179 O ASP A 13 -13.045 0.123 10.598 1.00 1.06 O ATOM 180 CB ASP A 13 -13.714 1.901 8.552 1.00 1.20 C ATOM 181 CG ASP A 13 -14.956 1.068 8.298 1.00 1.80 C ATOM 182 OD1 ASP A 13 -15.232 0.759 7.120 1.00 2.47 O ATOM 183 OD2 ASP A 13 -15.652 0.726 9.277 1.00 2.26 O ATOM 0 H ASP A 13 -12.624 -0.511 7.147 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.604 1.764 8.658 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -13.790 2.370 9.533 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -13.663 2.704 7.817 1.00 1.20 H new ATOM 188 N ASP A 14 -11.690 -1.070 9.245 1.00 0.89 N ATOM 189 CA ASP A 14 -11.590 -2.204 10.126 1.00 1.16 C ATOM 190 C ASP A 14 -10.396 -3.075 9.744 1.00 0.89 C ATOM 191 O ASP A 14 -9.297 -2.913 10.275 1.00 1.09 O ATOM 192 CB ASP A 14 -12.888 -3.016 10.058 1.00 1.77 C ATOM 193 CG ASP A 14 -14.029 -2.352 10.803 1.00 2.51 C ATOM 194 OD1 ASP A 14 -14.081 -2.474 12.044 1.00 2.64 O ATOM 195 OD2 ASP A 14 -14.874 -1.709 10.143 1.00 3.29 O ATOM 0 H ASP A 14 -11.154 -1.163 8.382 1.00 0.89 H new ATOM 0 HA ASP A 14 -11.439 -1.852 11.147 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -13.172 -3.154 9.015 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -12.714 -4.008 10.475 1.00 1.77 H new ATOM 200 N GLY A 15 -10.625 -3.997 8.818 1.00 0.88 N ATOM 201 CA GLY A 15 -9.571 -4.896 8.378 1.00 1.20 C ATOM 202 C GLY A 15 -9.816 -5.452 6.988 1.00 1.08 C ATOM 203 O GLY A 15 -9.594 -6.639 6.756 1.00 1.44 O ATOM 0 H GLY A 15 -11.525 -4.140 8.361 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -8.619 -4.366 8.390 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -9.485 -5.721 9.085 1.00 1.20 H new ATOM 207 N LYS A 16 -10.257 -4.611 6.055 1.00 0.67 N ATOM 208 CA LYS A 16 -10.554 -5.067 4.707 1.00 0.55 C ATOM 209 C LYS A 16 -11.164 -3.945 3.883 1.00 0.43 C ATOM 210 O LYS A 16 -12.384 -3.845 3.750 1.00 0.44 O ATOM 211 CB LYS A 16 -11.516 -6.257 4.735 1.00 0.64 C ATOM 212 CG LYS A 16 -11.973 -6.699 3.355 1.00 1.62 C ATOM 213 CD LYS A 16 -12.970 -7.843 3.438 1.00 1.99 C ATOM 214 CE LYS A 16 -13.426 -8.281 2.055 1.00 2.62 C ATOM 215 NZ LYS A 16 -14.044 -7.163 1.291 1.00 3.40 N ATOM 0 H LYS A 16 -10.415 -3.615 6.210 1.00 0.67 H new ATOM 0 HA LYS A 16 -9.616 -5.379 4.248 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -11.030 -7.095 5.234 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -12.390 -5.994 5.331 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -12.427 -5.856 2.834 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -11.109 -7.010 2.767 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -12.516 -8.687 3.958 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -13.834 -7.533 4.027 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -12.574 -8.672 1.499 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -14.145 -9.095 2.151 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -14.563 -7.545 0.475 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -14.702 -6.643 1.907 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -13.300 -6.518 0.957 1.00 3.40 H new ATOM 229 N THR A 17 -10.306 -3.103 3.336 1.00 0.36 N ATOM 230 CA THR A 17 -10.756 -1.993 2.509 1.00 0.27 C ATOM 231 C THR A 17 -10.917 -2.431 1.063 1.00 0.26 C ATOM 232 O THR A 17 -10.965 -3.627 0.776 1.00 0.33 O ATOM 233 CB THR A 17 -9.784 -0.816 2.577 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.285 0.279 1.807 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.401 -1.212 2.081 1.00 0.32 C ATOM 0 H THR A 17 -9.294 -3.165 3.448 1.00 0.36 H new ATOM 0 HA THR A 17 -11.721 -1.670 2.899 1.00 0.27 H new ATOM 0 HB THR A 17 -9.695 -0.513 3.620 1.00 0.26 H new ATOM 0 HG1 THR A 17 -11.175 0.528 2.133 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.733 -0.353 2.142 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.010 -2.020 2.699 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.468 -1.547 1.046 1.00 0.32 H new ATOM 243 N ILE A 18 -11.001 -1.473 0.147 1.00 0.22 N ATOM 244 CA ILE A 18 -11.191 -1.812 -1.250 1.00 0.26 C ATOM 245 C ILE A 18 -10.440 -0.895 -2.207 1.00 0.19 C ATOM 246 O ILE A 18 -9.392 -1.273 -2.731 1.00 0.20 O ATOM 247 CB ILE A 18 -12.693 -1.818 -1.592 1.00 0.40 C ATOM 248 CG1 ILE A 18 -13.381 -2.994 -0.897 1.00 0.50 C ATOM 249 CG2 ILE A 18 -12.939 -1.883 -3.098 1.00 0.46 C ATOM 250 CD1 ILE A 18 -12.875 -4.346 -1.350 1.00 1.17 C ATOM 0 H ILE A 18 -10.941 -0.474 0.345 1.00 0.22 H new ATOM 0 HA ILE A 18 -10.771 -2.808 -1.386 1.00 0.26 H new ATOM 0 HB ILE A 18 -13.116 -0.880 -1.232 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -13.237 -2.904 0.180 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -14.454 -2.937 -1.081 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -14.012 -1.885 -3.292 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -12.485 -1.016 -3.579 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -12.496 -2.794 -3.500 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -13.408 -5.132 -0.815 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -13.044 -4.457 -2.421 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -11.808 -4.424 -1.141 1.00 1.17 H new ATOM 262 N GLU A 19 -10.959 0.306 -2.443 1.00 0.17 N ATOM 263 CA GLU A 19 -10.312 1.181 -3.410 1.00 0.15 C ATOM 264 C GLU A 19 -10.388 2.659 -3.070 1.00 0.17 C ATOM 265 O GLU A 19 -11.285 3.120 -2.379 1.00 0.29 O ATOM 266 CB GLU A 19 -10.922 0.940 -4.776 1.00 0.23 C ATOM 267 CG GLU A 19 -10.376 1.845 -5.869 1.00 0.78 C ATOM 268 CD GLU A 19 -10.976 1.544 -7.229 1.00 1.29 C ATOM 269 OE1 GLU A 19 -12.062 2.079 -7.531 1.00 1.92 O ATOM 270 OE2 GLU A 19 -10.357 0.773 -7.993 1.00 1.76 O ATOM 0 H GLU A 19 -11.794 0.684 -1.996 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.252 0.929 -3.394 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -10.751 -0.098 -5.060 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -12.001 1.079 -4.710 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -10.577 2.884 -5.609 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -9.293 1.733 -5.921 1.00 0.78 H new ATOM 277 N TYR A 20 -9.422 3.380 -3.625 1.00 0.13 N ATOM 278 CA TYR A 20 -9.258 4.824 -3.422 1.00 0.13 C ATOM 279 C TYR A 20 -10.132 5.741 -4.284 1.00 0.13 C ATOM 280 O TYR A 20 -10.292 5.547 -5.488 1.00 0.17 O ATOM 281 CB TYR A 20 -7.791 5.216 -3.630 1.00 0.14 C ATOM 282 CG TYR A 20 -7.166 4.763 -4.954 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.904 4.114 -5.947 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.826 5.006 -5.209 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.318 3.724 -7.137 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.234 4.621 -6.397 1.00 0.47 C ATOM 287 CZ TYR A 20 -5.983 3.980 -7.356 1.00 0.31 C ATOM 288 OH TYR A 20 -5.397 3.594 -8.540 1.00 0.38 O ATOM 0 H TYR A 20 -8.716 2.976 -4.240 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.595 4.983 -2.398 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.711 6.301 -3.563 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.203 4.802 -2.811 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.952 3.913 -5.782 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.230 5.508 -4.462 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -7.905 3.221 -7.891 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.187 4.823 -6.572 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.451 3.850 -8.535 1.00 0.38 H new ATOM 298 N LEU A 21 -10.697 6.755 -3.617 1.00 0.13 N ATOM 299 CA LEU A 21 -11.499 7.787 -4.264 1.00 0.15 C ATOM 300 C LEU A 21 -11.402 9.088 -3.455 1.00 0.18 C ATOM 301 O LEU A 21 -11.874 9.152 -2.324 1.00 0.25 O ATOM 302 CB LEU A 21 -12.960 7.346 -4.400 1.00 0.20 C ATOM 303 CG LEU A 21 -13.198 6.187 -5.369 1.00 0.80 C ATOM 304 CD1 LEU A 21 -14.627 5.683 -5.258 1.00 1.67 C ATOM 305 CD2 LEU A 21 -12.898 6.622 -6.795 1.00 1.26 C ATOM 0 H LEU A 21 -10.607 6.878 -2.608 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.111 7.956 -5.269 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.330 7.059 -3.416 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.553 8.200 -4.727 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.525 5.371 -5.104 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.777 4.859 -5.955 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -14.813 5.337 -4.241 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -15.318 6.491 -5.498 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -13.072 5.787 -7.474 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -13.550 7.452 -7.067 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -11.857 6.938 -6.868 1.00 1.26 H new ATOM 317 N VAL A 22 -10.771 10.116 -4.018 1.00 0.18 N ATOM 318 CA VAL A 22 -10.636 11.392 -3.318 1.00 0.23 C ATOM 319 C VAL A 22 -11.750 12.348 -3.759 1.00 0.27 C ATOM 320 O VAL A 22 -11.767 12.809 -4.899 1.00 0.51 O ATOM 321 CB VAL A 22 -9.232 12.037 -3.547 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.254 13.563 -3.447 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.235 11.482 -2.547 1.00 0.55 C ATOM 0 H VAL A 22 -10.349 10.092 -4.946 1.00 0.18 H new ATOM 0 HA VAL A 22 -10.729 11.200 -2.249 1.00 0.23 H new ATOM 0 HB VAL A 22 -8.933 11.781 -4.564 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.250 13.953 -3.615 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -9.931 13.967 -4.199 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -9.596 13.858 -2.455 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.259 11.938 -2.715 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -8.571 11.707 -1.535 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.157 10.402 -2.672 1.00 0.55 H new ATOM 333 N LYS A 23 -12.675 12.638 -2.850 1.00 0.37 N ATOM 334 CA LYS A 23 -13.784 13.538 -3.152 1.00 0.43 C ATOM 335 C LYS A 23 -13.633 14.857 -2.403 1.00 0.50 C ATOM 336 O LYS A 23 -13.535 14.880 -1.176 1.00 0.69 O ATOM 337 CB LYS A 23 -15.119 12.886 -2.782 1.00 0.52 C ATOM 338 CG LYS A 23 -15.670 11.953 -3.847 1.00 0.58 C ATOM 339 CD LYS A 23 -14.603 11.012 -4.379 1.00 1.00 C ATOM 340 CE LYS A 23 -15.174 10.060 -5.416 1.00 1.90 C ATOM 341 NZ LYS A 23 -16.124 9.085 -4.810 1.00 1.88 N ATOM 0 H LYS A 23 -12.680 12.265 -1.901 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.769 13.740 -4.223 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -14.994 12.327 -1.854 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -15.851 13.669 -2.586 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.493 11.372 -3.431 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -16.079 12.541 -4.669 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -13.792 11.591 -4.821 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.175 10.441 -3.555 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.685 10.631 -6.191 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -14.360 9.521 -5.901 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -16.374 8.361 -5.513 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -15.677 8.630 -3.988 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -16.985 9.583 -4.505 1.00 1.88 H new ATOM 355 N TRP A 24 -13.616 15.952 -3.152 1.00 0.52 N ATOM 356 CA TRP A 24 -13.482 17.277 -2.565 1.00 0.60 C ATOM 357 C TRP A 24 -14.798 17.733 -1.944 1.00 0.73 C ATOM 358 O TRP A 24 -15.801 17.021 -2.001 1.00 1.03 O ATOM 359 CB TRP A 24 -13.024 18.271 -3.628 1.00 0.74 C ATOM 360 CG TRP A 24 -11.581 18.101 -3.958 1.00 0.73 C ATOM 361 CD1 TRP A 24 -11.025 17.924 -5.189 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.509 18.063 -3.020 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.663 17.787 -5.073 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.322 17.869 -3.747 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.441 18.178 -1.630 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -8.080 17.786 -3.129 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.211 18.097 -1.018 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.047 17.902 -1.765 1.00 0.98 C ATOM 0 H TRP A 24 -13.694 15.948 -4.169 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.734 17.231 -1.774 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.621 18.140 -4.530 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -13.199 19.287 -3.275 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.574 17.896 -6.119 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -9.012 17.647 -5.846 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.337 18.328 -1.046 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.177 17.636 -3.702 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.145 18.186 0.056 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.097 17.841 -1.254 1.00 0.98 H new ATOM 379 N THR A 25 -14.790 18.924 -1.354 1.00 0.85 N ATOM 380 CA THR A 25 -15.985 19.468 -0.718 1.00 0.99 C ATOM 381 C THR A 25 -16.796 20.321 -1.690 1.00 1.38 C ATOM 382 O THR A 25 -17.604 21.150 -1.272 1.00 1.76 O ATOM 383 CB THR A 25 -15.626 20.317 0.515 1.00 1.31 C ATOM 384 OG1 THR A 25 -16.821 20.800 1.142 1.00 1.51 O ATOM 385 CG2 THR A 25 -14.743 21.493 0.122 1.00 1.62 C ATOM 0 H THR A 25 -13.971 19.530 -1.303 1.00 0.85 H new ATOM 0 HA THR A 25 -16.587 18.616 -0.404 1.00 0.99 H new ATOM 0 HB THR A 25 -15.077 19.688 1.216 1.00 1.31 H new ATOM 0 HG1 THR A 25 -17.345 21.316 0.494 1.00 1.51 H new ATOM 0 HG21 THR A 25 -14.502 22.079 1.009 1.00 1.62 H new ATOM 0 HG22 THR A 25 -13.823 21.122 -0.329 1.00 1.62 H new ATOM 0 HG23 THR A 25 -15.271 22.121 -0.595 1.00 1.62 H new ATOM 393 N ASP A 26 -16.578 20.112 -2.987 1.00 1.65 N ATOM 394 CA ASP A 26 -17.291 20.863 -4.014 1.00 2.18 C ATOM 395 C ASP A 26 -16.830 20.449 -5.409 1.00 2.41 C ATOM 396 O ASP A 26 -16.466 21.293 -6.227 1.00 2.73 O ATOM 397 CB ASP A 26 -17.080 22.366 -3.820 1.00 2.58 C ATOM 398 CG ASP A 26 -17.820 23.194 -4.855 1.00 3.19 C ATOM 399 OD1 ASP A 26 -19.024 23.459 -4.652 1.00 3.41 O ATOM 400 OD2 ASP A 26 -17.196 23.577 -5.866 1.00 3.77 O ATOM 0 H ASP A 26 -15.913 19.429 -3.350 1.00 1.65 H new ATOM 0 HA ASP A 26 -18.353 20.639 -3.919 1.00 2.18 H new ATOM 0 HB2 ASP A 26 -17.416 22.651 -2.823 1.00 2.58 H new ATOM 0 HB3 ASP A 26 -16.015 22.590 -3.874 1.00 2.58 H new ATOM 405 N MET A 27 -16.848 19.147 -5.675 1.00 2.55 N ATOM 406 CA MET A 27 -16.430 18.629 -6.974 1.00 2.83 C ATOM 407 C MET A 27 -16.575 17.112 -7.035 1.00 1.99 C ATOM 408 O MET A 27 -17.156 16.573 -7.976 1.00 2.63 O ATOM 409 CB MET A 27 -14.980 19.027 -7.261 1.00 4.09 C ATOM 410 CG MET A 27 -14.464 18.517 -8.597 1.00 4.82 C ATOM 411 SD MET A 27 -12.781 19.062 -8.947 1.00 6.12 S ATOM 412 CE MET A 27 -12.518 18.329 -10.559 1.00 6.83 C ATOM 0 H MET A 27 -17.146 18.433 -5.011 1.00 2.55 H new ATOM 0 HA MET A 27 -17.079 19.065 -7.734 1.00 2.83 H new ATOM 0 HB2 MET A 27 -14.899 20.114 -7.240 1.00 4.09 H new ATOM 0 HB3 MET A 27 -14.342 18.645 -6.464 1.00 4.09 H new ATOM 0 HG2 MET A 27 -14.497 17.428 -8.603 1.00 4.82 H new ATOM 0 HG3 MET A 27 -15.126 18.860 -9.392 1.00 4.82 H new ATOM 0 HE1 MET A 27 -11.517 18.577 -10.912 1.00 6.83 H new ATOM 0 HE2 MET A 27 -12.620 17.246 -10.487 1.00 6.83 H new ATOM 0 HE3 MET A 27 -13.257 18.717 -11.260 1.00 6.83 H new ATOM 422 N SER A 28 -16.040 16.427 -6.031 1.00 1.25 N ATOM 423 CA SER A 28 -16.111 14.971 -5.981 1.00 1.16 C ATOM 424 C SER A 28 -15.365 14.351 -7.157 1.00 0.90 C ATOM 425 O SER A 28 -15.392 14.878 -8.270 1.00 1.27 O ATOM 426 CB SER A 28 -17.569 14.509 -5.988 1.00 1.81 C ATOM 427 OG SER A 28 -18.265 14.990 -4.852 1.00 2.22 O ATOM 0 H SER A 28 -15.554 16.854 -5.243 1.00 1.25 H new ATOM 0 HA SER A 28 -15.637 14.641 -5.057 1.00 1.16 H new ATOM 0 HB2 SER A 28 -18.060 14.862 -6.895 1.00 1.81 H new ATOM 0 HB3 SER A 28 -17.608 13.420 -6.007 1.00 1.81 H new ATOM 0 HG SER A 28 -19.195 14.681 -4.883 1.00 2.22 H new ATOM 433 N ASP A 29 -14.698 13.231 -6.904 1.00 0.58 N ATOM 434 CA ASP A 29 -13.941 12.543 -7.942 1.00 0.43 C ATOM 435 C ASP A 29 -12.800 13.422 -8.432 1.00 0.38 C ATOM 436 O ASP A 29 -12.809 13.898 -9.567 1.00 0.52 O ATOM 437 CB ASP A 29 -14.853 12.162 -9.108 1.00 0.61 C ATOM 438 CG ASP A 29 -15.954 11.206 -8.694 1.00 1.33 C ATOM 439 OD1 ASP A 29 -16.987 11.679 -8.176 1.00 2.22 O ATOM 440 OD2 ASP A 29 -15.781 9.983 -8.887 1.00 1.36 O ATOM 0 H ASP A 29 -14.666 12.780 -5.989 1.00 0.58 H new ATOM 0 HA ASP A 29 -13.524 11.630 -7.517 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.298 13.064 -9.527 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -14.257 11.705 -9.897 1.00 0.61 H new ATOM 445 N ALA A 30 -11.819 13.631 -7.565 1.00 0.32 N ATOM 446 CA ALA A 30 -10.670 14.458 -7.898 1.00 0.35 C ATOM 447 C ALA A 30 -9.427 13.617 -8.105 1.00 0.37 C ATOM 448 O ALA A 30 -8.693 13.775 -9.078 1.00 0.71 O ATOM 449 CB ALA A 30 -10.442 15.494 -6.814 1.00 0.40 C ATOM 0 H ALA A 30 -11.797 13.238 -6.624 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.880 14.971 -8.837 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.579 16.108 -7.073 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -11.325 16.127 -6.725 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -10.258 14.992 -5.864 1.00 0.40 H new ATOM 455 N THR A 31 -9.221 12.728 -7.169 1.00 0.31 N ATOM 456 CA THR A 31 -8.083 11.818 -7.185 1.00 0.29 C ATOM 457 C THR A 31 -8.457 10.504 -6.479 1.00 0.20 C ATOM 458 O THR A 31 -9.486 9.911 -6.806 1.00 0.19 O ATOM 459 CB THR A 31 -6.846 12.475 -6.532 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.766 13.852 -6.917 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.568 11.759 -6.950 1.00 1.25 C ATOM 0 H THR A 31 -9.836 12.606 -6.365 1.00 0.31 H new ATOM 0 HA THR A 31 -7.824 11.592 -8.219 1.00 0.29 H new ATOM 0 HB THR A 31 -6.952 12.401 -5.450 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.981 14.263 -6.499 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.711 12.239 -6.478 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.617 10.716 -6.638 1.00 1.25 H new ATOM 0 HG23 THR A 31 -5.461 11.809 -8.034 1.00 1.25 H new ATOM 469 N TRP A 32 -7.648 10.034 -5.519 1.00 0.18 N ATOM 470 CA TRP A 32 -7.963 8.806 -4.812 1.00 0.16 C ATOM 471 C TRP A 32 -7.382 8.835 -3.396 1.00 0.21 C ATOM 472 O TRP A 32 -6.285 9.349 -3.185 1.00 0.29 O ATOM 473 CB TRP A 32 -7.404 7.610 -5.567 1.00 0.17 C ATOM 474 CG TRP A 32 -7.141 7.852 -7.028 1.00 0.22 C ATOM 475 CD1 TRP A 32 -5.946 8.180 -7.602 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.094 7.783 -8.095 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.098 8.318 -8.961 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.407 8.080 -9.288 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.460 7.499 -8.157 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.043 8.101 -10.527 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.090 7.520 -9.388 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.381 7.818 -10.557 1.00 0.44 C ATOM 0 H TRP A 32 -6.783 10.486 -5.224 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.047 8.718 -4.746 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.473 7.301 -5.091 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.103 6.779 -5.471 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.017 8.312 -7.066 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.357 8.559 -9.619 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.014 7.267 -7.260 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.500 8.332 -11.431 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.146 7.303 -9.448 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -9.901 7.825 -11.503 1.00 0.44 H new ATOM 493 N GLU A 33 -8.122 8.297 -2.418 1.00 0.20 N ATOM 494 CA GLU A 33 -7.644 8.281 -1.039 1.00 0.26 C ATOM 495 C GLU A 33 -6.942 6.945 -0.709 1.00 0.26 C ATOM 496 O GLU A 33 -5.714 6.881 -0.756 1.00 0.30 O ATOM 497 CB GLU A 33 -8.781 8.582 -0.058 1.00 0.30 C ATOM 498 CG GLU A 33 -9.007 10.060 0.194 1.00 0.47 C ATOM 499 CD GLU A 33 -9.732 10.318 1.500 1.00 0.93 C ATOM 500 OE1 GLU A 33 -10.978 10.226 1.516 1.00 1.98 O ATOM 501 OE2 GLU A 33 -9.055 10.618 2.504 1.00 1.06 O ATOM 0 H GLU A 33 -9.040 7.874 -2.557 1.00 0.20 H new ATOM 0 HA GLU A 33 -6.903 9.073 -0.930 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -9.703 8.145 -0.442 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -8.567 8.091 0.891 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.046 10.575 0.207 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -9.584 10.482 -0.629 1.00 0.47 H new ATOM 508 N PRO A 34 -7.697 5.866 -0.361 1.00 0.25 N ATOM 509 CA PRO A 34 -7.144 4.544 -0.050 1.00 0.28 C ATOM 510 C PRO A 34 -5.769 4.238 -0.690 1.00 0.30 C ATOM 511 O PRO A 34 -4.752 4.622 -0.141 1.00 0.60 O ATOM 512 CB PRO A 34 -8.269 3.643 -0.553 1.00 0.30 C ATOM 513 CG PRO A 34 -9.493 4.365 -0.109 1.00 0.28 C ATOM 514 CD PRO A 34 -9.164 5.837 -0.186 1.00 0.24 C ATOM 0 HA PRO A 34 -6.895 4.419 1.004 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.239 3.525 -1.636 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.210 2.644 -0.122 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.342 4.122 -0.748 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.767 4.080 0.907 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.675 6.317 -1.020 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.469 6.362 0.719 1.00 0.24 H new ATOM 522 N GLN A 35 -5.691 3.557 -1.828 1.00 0.28 N ATOM 523 CA GLN A 35 -4.384 3.242 -2.416 1.00 0.26 C ATOM 524 C GLN A 35 -3.670 4.451 -3.049 1.00 0.23 C ATOM 525 O GLN A 35 -3.084 4.339 -4.123 1.00 0.26 O ATOM 526 CB GLN A 35 -4.541 2.116 -3.432 1.00 0.40 C ATOM 527 CG GLN A 35 -3.229 1.621 -4.020 1.00 0.84 C ATOM 528 CD GLN A 35 -3.349 0.232 -4.614 1.00 1.32 C ATOM 529 OE1 GLN A 35 -3.143 -0.770 -3.927 1.00 2.07 O ATOM 530 NE2 GLN A 35 -3.684 0.163 -5.897 1.00 1.84 N ATOM 0 H GLN A 35 -6.495 3.217 -2.356 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.741 2.925 -1.595 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -5.051 1.279 -2.955 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.183 2.460 -4.243 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.895 2.315 -4.791 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.465 1.616 -3.243 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -3.845 1.018 -6.429 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -3.780 -0.745 -6.351 1.00 1.84 H new ATOM 539 N ASP A 36 -3.722 5.605 -2.385 1.00 0.25 N ATOM 540 CA ASP A 36 -3.074 6.816 -2.869 1.00 0.29 C ATOM 541 C ASP A 36 -2.735 7.713 -1.679 1.00 0.34 C ATOM 542 O ASP A 36 -3.568 8.499 -1.254 1.00 0.51 O ATOM 543 CB ASP A 36 -3.996 7.548 -3.856 1.00 0.34 C ATOM 544 CG ASP A 36 -3.510 8.947 -4.191 1.00 0.53 C ATOM 545 OD1 ASP A 36 -2.718 9.089 -5.146 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.919 9.900 -3.495 1.00 0.83 O ATOM 0 H ASP A 36 -4.214 5.723 -1.499 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.154 6.557 -3.393 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -4.073 6.966 -4.774 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.999 7.609 -3.432 1.00 0.34 H new ATOM 551 N ASN A 37 -1.511 7.616 -1.158 1.00 0.29 N ATOM 552 CA ASN A 37 -1.119 8.412 0.010 1.00 0.34 C ATOM 553 C ASN A 37 -0.528 9.765 -0.391 1.00 0.48 C ATOM 554 O ASN A 37 0.391 10.265 0.257 1.00 0.58 O ATOM 555 CB ASN A 37 -0.125 7.640 0.889 1.00 0.34 C ATOM 556 CG ASN A 37 1.284 7.629 0.325 1.00 0.67 C ATOM 557 OD1 ASN A 37 1.477 7.702 -0.887 1.00 1.41 O ATOM 558 ND2 ASN A 37 2.275 7.542 1.204 1.00 1.45 N ATOM 0 H ASN A 37 -0.781 7.003 -1.520 1.00 0.29 H new ATOM 0 HA ASN A 37 -2.025 8.603 0.584 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.108 8.084 1.884 1.00 0.34 H new ATOM 0 HB3 ASN A 37 -0.472 6.613 1.004 1.00 0.34 H new ATOM 0 HD21 ASN A 37 3.243 7.534 0.882 1.00 1.45 H new ATOM 0 HD22 ASN A 37 2.069 7.483 2.201 1.00 1.45 H new ATOM 565 N VAL A 38 -1.059 10.345 -1.456 1.00 0.54 N ATOM 566 CA VAL A 38 -0.593 11.646 -1.931 1.00 0.71 C ATOM 567 C VAL A 38 -1.163 12.786 -1.085 1.00 0.76 C ATOM 568 O VAL A 38 -1.979 13.574 -1.561 1.00 1.43 O ATOM 569 CB VAL A 38 -0.977 11.874 -3.405 1.00 0.94 C ATOM 570 CG1 VAL A 38 -0.392 13.181 -3.918 1.00 1.55 C ATOM 571 CG2 VAL A 38 -0.518 10.706 -4.263 1.00 1.64 C ATOM 0 H VAL A 38 -1.813 9.939 -2.010 1.00 0.54 H new ATOM 0 HA VAL A 38 0.493 11.643 -1.840 1.00 0.71 H new ATOM 0 HB VAL A 38 -2.063 11.940 -3.469 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -0.676 13.322 -4.961 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -0.775 14.010 -3.323 1.00 1.55 H new ATOM 0 HG13 VAL A 38 0.695 13.149 -3.839 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -0.798 10.885 -5.301 1.00 1.64 H new ATOM 0 HG22 VAL A 38 0.565 10.606 -4.192 1.00 1.64 H new ATOM 0 HG23 VAL A 38 -0.991 9.789 -3.912 1.00 1.64 H new ATOM 581 N ASP A 39 -0.725 12.866 0.171 1.00 0.68 N ATOM 582 CA ASP A 39 -1.181 13.910 1.090 1.00 0.69 C ATOM 583 C ASP A 39 -0.573 13.711 2.468 1.00 0.71 C ATOM 584 O ASP A 39 0.100 14.587 3.008 1.00 1.42 O ATOM 585 CB ASP A 39 -2.709 13.917 1.188 1.00 0.74 C ATOM 586 CG ASP A 39 -3.225 14.984 2.134 1.00 1.27 C ATOM 587 OD1 ASP A 39 -3.306 16.159 1.717 1.00 1.35 O ATOM 588 OD2 ASP A 39 -3.543 14.645 3.293 1.00 2.06 O ATOM 0 H ASP A 39 -0.051 12.217 0.578 1.00 0.68 H new ATOM 0 HA ASP A 39 -0.853 14.872 0.697 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -3.133 14.079 0.197 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -3.053 12.939 1.526 1.00 0.74 H new ATOM 593 N SER A 40 -0.837 12.541 3.015 1.00 0.43 N ATOM 594 CA SER A 40 -0.325 12.133 4.323 1.00 0.32 C ATOM 595 C SER A 40 -1.075 12.773 5.488 1.00 0.26 C ATOM 596 O SER A 40 -0.665 12.633 6.640 1.00 0.31 O ATOM 597 CB SER A 40 1.172 12.436 4.438 1.00 0.41 C ATOM 598 OG SER A 40 1.702 11.920 5.647 1.00 1.39 O ATOM 0 H SER A 40 -1.419 11.834 2.565 1.00 0.43 H new ATOM 0 HA SER A 40 -0.488 11.057 4.390 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.701 12.001 3.590 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.333 13.513 4.396 1.00 0.41 H new ATOM 0 HG SER A 40 1.032 11.998 6.358 1.00 1.39 H new ATOM 604 N THR A 41 -2.167 13.466 5.201 1.00 0.25 N ATOM 605 CA THR A 41 -2.951 14.095 6.257 1.00 0.26 C ATOM 606 C THR A 41 -4.378 13.574 6.253 1.00 0.24 C ATOM 607 O THR A 41 -4.772 12.806 7.129 1.00 0.27 O ATOM 608 CB THR A 41 -2.970 15.629 6.120 1.00 0.37 C ATOM 609 OG1 THR A 41 -1.631 16.139 6.159 1.00 1.39 O ATOM 610 CG2 THR A 41 -3.790 16.262 7.233 1.00 1.35 C ATOM 0 H THR A 41 -2.528 13.607 4.258 1.00 0.25 H new ATOM 0 HA THR A 41 -2.472 13.838 7.202 1.00 0.26 H new ATOM 0 HB THR A 41 -3.429 15.881 5.164 1.00 0.37 H new ATOM 0 HG1 THR A 41 -1.650 17.115 6.070 1.00 1.39 H new ATOM 0 HG21 THR A 41 -3.789 17.346 7.115 1.00 1.35 H new ATOM 0 HG22 THR A 41 -4.815 15.893 7.185 1.00 1.35 H new ATOM 0 HG23 THR A 41 -3.356 16.002 8.198 1.00 1.35 H new ATOM 618 N LEU A 42 -5.149 13.998 5.267 1.00 0.29 N ATOM 619 CA LEU A 42 -6.527 13.569 5.143 1.00 0.32 C ATOM 620 C LEU A 42 -6.613 12.289 4.313 1.00 0.26 C ATOM 621 O LEU A 42 -7.615 11.579 4.356 1.00 0.29 O ATOM 622 CB LEU A 42 -7.351 14.681 4.490 1.00 0.46 C ATOM 623 CG LEU A 42 -8.833 14.721 4.873 1.00 0.95 C ATOM 624 CD1 LEU A 42 -9.531 13.429 4.482 1.00 1.83 C ATOM 625 CD2 LEU A 42 -8.986 14.977 6.365 1.00 1.60 C ATOM 0 H LEU A 42 -4.840 14.642 4.539 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.927 13.361 6.135 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.902 15.640 4.748 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.277 14.575 3.408 1.00 0.46 H new ATOM 0 HG LEU A 42 -9.304 15.538 4.327 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -10.582 13.483 4.765 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -9.452 13.285 3.404 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -9.060 12.591 4.996 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -10.045 15.003 6.623 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.496 14.179 6.923 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -8.527 15.932 6.619 1.00 1.60 H new ATOM 637 N VAL A 43 -5.553 11.991 3.561 1.00 0.25 N ATOM 638 CA VAL A 43 -5.538 10.806 2.717 1.00 0.27 C ATOM 639 C VAL A 43 -4.935 9.592 3.420 1.00 0.24 C ATOM 640 O VAL A 43 -5.603 8.578 3.594 1.00 0.29 O ATOM 641 CB VAL A 43 -4.776 11.057 1.414 1.00 0.36 C ATOM 642 CG1 VAL A 43 -4.947 9.872 0.495 1.00 0.53 C ATOM 643 CG2 VAL A 43 -5.253 12.339 0.749 1.00 0.49 C ATOM 0 H VAL A 43 -4.702 12.552 3.522 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.582 10.589 2.493 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.716 11.179 1.637 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.404 10.050 -0.433 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -4.555 8.977 0.978 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.005 9.732 0.275 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.698 12.498 -0.175 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -6.317 12.258 0.524 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -5.087 13.181 1.421 1.00 0.49 H new ATOM 653 N LEU A 44 -3.656 9.686 3.786 1.00 0.20 N ATOM 654 CA LEU A 44 -2.961 8.590 4.469 1.00 0.22 C ATOM 655 C LEU A 44 -3.856 7.902 5.499 1.00 0.25 C ATOM 656 O LEU A 44 -3.694 6.716 5.773 1.00 0.38 O ATOM 657 CB LEU A 44 -1.671 9.099 5.121 1.00 0.23 C ATOM 658 CG LEU A 44 -1.049 8.183 6.180 1.00 0.37 C ATOM 659 CD1 LEU A 44 0.465 8.332 6.184 1.00 1.13 C ATOM 660 CD2 LEU A 44 -1.614 8.492 7.559 1.00 1.29 C ATOM 0 H LEU A 44 -3.078 10.510 3.621 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.703 7.844 3.718 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.933 9.269 4.337 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.876 10.066 5.580 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.299 7.152 5.930 1.00 0.37 H new ATOM 0 HD11 LEU A 44 0.893 7.675 6.941 1.00 1.13 H new ATOM 0 HD12 LEU A 44 0.860 8.062 5.204 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.728 9.365 6.409 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -1.159 7.830 8.295 1.00 1.29 H new ATOM 0 HD22 LEU A 44 -1.395 9.528 7.818 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -2.693 8.340 7.552 1.00 1.29 H new ATOM 672 N LEU A 45 -4.786 8.654 6.078 1.00 0.22 N ATOM 673 CA LEU A 45 -5.713 8.086 7.050 1.00 0.27 C ATOM 674 C LEU A 45 -6.679 7.159 6.332 1.00 0.25 C ATOM 675 O LEU A 45 -6.926 6.035 6.767 1.00 0.29 O ATOM 676 CB LEU A 45 -6.467 9.195 7.781 1.00 0.32 C ATOM 677 CG LEU A 45 -5.579 10.211 8.503 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.431 11.237 9.235 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.645 9.503 9.473 1.00 0.37 C ATOM 0 H LEU A 45 -4.918 9.649 5.894 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.156 7.516 7.794 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.090 9.726 7.061 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.138 8.739 8.509 1.00 0.32 H new ATOM 0 HG LEU A 45 -4.975 10.733 7.761 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.784 11.952 9.743 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -7.062 11.764 8.519 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.059 10.732 9.968 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.020 10.239 9.979 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.233 8.957 10.211 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -4.012 8.805 8.925 1.00 0.37 H new ATOM 691 N TYR A 46 -7.222 7.645 5.225 1.00 0.28 N ATOM 692 CA TYR A 46 -8.114 6.852 4.398 1.00 0.27 C ATOM 693 C TYR A 46 -7.309 5.769 3.695 1.00 0.23 C ATOM 694 O TYR A 46 -7.853 4.765 3.238 1.00 0.24 O ATOM 695 CB TYR A 46 -8.852 7.751 3.406 1.00 0.30 C ATOM 696 CG TYR A 46 -9.902 8.608 4.076 1.00 0.39 C ATOM 697 CD1 TYR A 46 -9.542 9.615 4.958 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.253 8.421 3.809 1.00 0.73 C ATOM 699 CE1 TYR A 46 -10.500 10.412 5.558 1.00 0.69 C ATOM 700 CE2 TYR A 46 -12.215 9.214 4.403 1.00 0.81 C ATOM 701 CZ TYR A 46 -11.832 10.162 5.337 1.00 0.63 C ATOM 702 OH TYR A 46 -12.788 11.001 5.873 1.00 0.76 O ATOM 0 H TYR A 46 -7.058 8.590 4.879 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.870 6.369 5.017 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.133 8.393 2.897 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.324 7.134 2.642 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -8.498 9.780 5.180 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.556 7.642 3.125 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -10.201 11.229 6.199 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -13.256 9.096 4.142 1.00 0.81 H new ATOM 0 HH TYR A 46 -12.423 11.908 5.947 1.00 0.76 H new ATOM 712 N GLN A 47 -6.008 6.005 3.578 1.00 0.23 N ATOM 713 CA GLN A 47 -5.107 5.036 3.013 1.00 0.22 C ATOM 714 C GLN A 47 -4.536 4.169 4.113 1.00 0.23 C ATOM 715 O GLN A 47 -3.856 3.196 3.835 1.00 0.23 O ATOM 716 CB GLN A 47 -4.022 5.703 2.187 1.00 0.32 C ATOM 717 CG GLN A 47 -2.813 4.837 1.887 1.00 0.32 C ATOM 718 CD GLN A 47 -1.723 4.959 2.939 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.588 5.993 3.591 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.935 3.903 3.102 1.00 1.11 N ATOM 0 H GLN A 47 -5.560 6.872 3.874 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.661 4.394 2.328 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.457 6.031 1.243 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.687 6.598 2.712 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -3.127 3.796 1.815 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.406 5.115 0.915 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -1.082 3.065 2.540 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.182 3.930 3.790 1.00 1.11 H new ATOM 729 N GLN A 48 -4.809 4.501 5.389 1.00 0.27 N ATOM 730 CA GLN A 48 -4.368 3.623 6.481 1.00 0.30 C ATOM 731 C GLN A 48 -4.875 2.233 6.101 1.00 0.26 C ATOM 732 O GLN A 48 -4.286 1.197 6.411 1.00 0.28 O ATOM 733 CB GLN A 48 -4.931 4.084 7.842 1.00 0.35 C ATOM 734 CG GLN A 48 -6.324 3.551 8.185 1.00 0.35 C ATOM 735 CD GLN A 48 -6.876 4.147 9.465 1.00 0.61 C ATOM 736 OE1 GLN A 48 -7.543 5.181 9.444 1.00 1.28 O ATOM 737 NE2 GLN A 48 -6.604 3.493 10.589 1.00 1.42 N ATOM 0 H GLN A 48 -5.313 5.339 5.679 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.285 3.638 6.601 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.239 3.777 8.626 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.963 5.173 7.854 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -7.006 3.770 7.363 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.280 2.466 8.283 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -6.047 2.639 10.560 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -6.952 3.845 11.481 1.00 1.42 H new ATOM 746 N GLN A 49 -6.012 2.293 5.406 1.00 0.23 N ATOM 747 CA GLN A 49 -6.660 1.171 4.810 1.00 0.21 C ATOM 748 C GLN A 49 -5.734 0.536 3.782 1.00 0.20 C ATOM 749 O GLN A 49 -5.447 -0.659 3.839 1.00 0.25 O ATOM 750 CB GLN A 49 -7.925 1.675 4.097 1.00 0.22 C ATOM 751 CG GLN A 49 -8.897 2.496 4.949 1.00 0.30 C ATOM 752 CD GLN A 49 -8.782 2.260 6.448 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.376 1.190 6.899 1.00 1.19 O ATOM 754 NE2 GLN A 49 -9.175 3.258 7.231 1.00 1.37 N ATOM 0 H GLN A 49 -6.510 3.169 5.249 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.913 0.434 5.572 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.620 2.282 3.244 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.461 0.813 3.699 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.731 3.554 4.748 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.916 2.268 4.636 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -9.505 4.130 6.818 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -9.146 3.152 8.245 1.00 1.37 H new ATOM 763 N GLN A 50 -5.268 1.358 2.838 1.00 0.19 N ATOM 764 CA GLN A 50 -4.408 0.861 1.766 1.00 0.25 C ATOM 765 C GLN A 50 -2.904 0.972 2.012 1.00 0.36 C ATOM 766 O GLN A 50 -2.412 1.951 2.544 1.00 0.49 O ATOM 767 CB GLN A 50 -4.788 1.508 0.453 1.00 0.24 C ATOM 768 CG GLN A 50 -6.262 1.315 0.184 1.00 0.21 C ATOM 769 CD GLN A 50 -6.621 -0.116 -0.173 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.969 -1.066 0.258 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.672 -0.278 -0.968 1.00 1.06 N ATOM 0 H GLN A 50 -5.469 2.357 2.795 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.593 -0.213 1.732 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.552 2.572 0.482 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.203 1.074 -0.358 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.828 1.616 1.065 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.566 1.973 -0.630 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -8.187 0.536 -1.305 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -7.964 -1.216 -1.242 1.00 1.06 H new ATOM 780 N PRO A 51 -2.139 -0.059 1.618 1.00 0.64 N ATOM 781 CA PRO A 51 -0.687 -0.027 1.748 1.00 0.78 C ATOM 782 C PRO A 51 -0.079 1.006 0.796 1.00 0.62 C ATOM 783 O PRO A 51 1.113 1.309 0.872 1.00 1.00 O ATOM 784 CB PRO A 51 -0.237 -1.442 1.353 1.00 1.17 C ATOM 785 CG PRO A 51 -1.480 -2.269 1.313 1.00 1.36 C ATOM 786 CD PRO A 51 -2.612 -1.322 1.035 1.00 0.98 C ATOM 0 HA PRO A 51 -0.370 0.251 2.753 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.261 -1.437 0.383 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.475 -1.841 2.075 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -1.413 -3.033 0.538 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.632 -2.788 2.259 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.804 -1.226 -0.034 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.541 -1.657 1.497 1.00 0.98 H new ATOM 794 N MET A 52 -0.916 1.537 -0.107 1.00 0.64 N ATOM 795 CA MET A 52 -0.484 2.531 -1.077 1.00 0.66 C ATOM 796 C MET A 52 0.505 1.926 -2.077 1.00 1.24 C ATOM 797 O MET A 52 1.161 2.641 -2.832 1.00 1.58 O ATOM 798 CB MET A 52 0.110 3.749 -0.363 1.00 0.58 C ATOM 799 CG MET A 52 0.757 4.757 -1.297 1.00 1.32 C ATOM 800 SD MET A 52 2.556 4.616 -1.333 1.00 1.97 S ATOM 801 CE MET A 52 2.961 5.725 -2.679 1.00 2.59 C ATOM 0 H MET A 52 -1.902 1.286 -0.179 1.00 0.64 H new ATOM 0 HA MET A 52 -1.353 2.865 -1.643 1.00 0.66 H new ATOM 0 HB2 MET A 52 -0.678 4.246 0.202 1.00 0.58 H new ATOM 0 HB3 MET A 52 0.853 3.408 0.358 1.00 0.58 H new ATOM 0 HG2 MET A 52 0.365 4.617 -2.304 1.00 1.32 H new ATOM 0 HG3 MET A 52 0.482 5.764 -0.985 1.00 1.32 H new ATOM 0 HE1 MET A 52 3.709 5.260 -3.321 1.00 2.59 H new ATOM 0 HE2 MET A 52 2.063 5.934 -3.261 1.00 2.59 H new ATOM 0 HE3 MET A 52 3.357 6.657 -2.276 1.00 2.59 H new ATOM 811 N ASN A 53 0.590 0.598 -2.094 1.00 1.77 N ATOM 812 CA ASN A 53 1.478 -0.086 -3.016 1.00 2.52 C ATOM 813 C ASN A 53 1.078 0.207 -4.460 1.00 3.10 C ATOM 814 O ASN A 53 1.862 -0.018 -5.383 1.00 3.75 O ATOM 815 CB ASN A 53 1.448 -1.593 -2.759 1.00 3.01 C ATOM 816 CG ASN A 53 0.067 -2.187 -2.955 1.00 3.63 C ATOM 817 OD1 ASN A 53 -0.945 -1.522 -2.733 1.00 4.06 O ATOM 818 ND2 ASN A 53 0.018 -3.445 -3.376 1.00 4.20 N ATOM 0 H ASN A 53 0.056 -0.019 -1.482 1.00 1.77 H new ATOM 0 HA ASN A 53 2.492 0.280 -2.854 1.00 2.52 H new ATOM 0 HB2 ASN A 53 2.151 -2.087 -3.430 1.00 3.01 H new ATOM 0 HB3 ASN A 53 1.785 -1.792 -1.742 1.00 3.01 H new ATOM 0 HD21 ASN A 53 -0.884 -3.897 -3.528 1.00 4.20 H new ATOM 0 HD22 ASN A 53 0.882 -3.959 -3.548 1.00 4.20 H new ATOM 825 N GLU A 54 -0.143 0.710 -4.657 1.00 2.97 N ATOM 826 CA GLU A 54 -0.620 1.028 -5.998 1.00 3.64 C ATOM 827 C GLU A 54 -0.582 -0.205 -6.896 1.00 4.34 C ATOM 828 O GLU A 54 0.449 -0.413 -7.569 1.00 4.73 O ATOM 829 CB GLU A 54 0.223 2.149 -6.609 1.00 4.33 C ATOM 830 CG GLU A 54 0.091 3.476 -5.879 1.00 4.86 C ATOM 831 CD GLU A 54 0.929 4.575 -6.507 1.00 5.45 C ATOM 832 OE1 GLU A 54 2.102 4.729 -6.108 1.00 5.91 O ATOM 833 OE2 GLU A 54 0.409 5.283 -7.396 1.00 5.67 O ATOM 834 OXT GLU A 54 -1.582 -0.952 -6.917 1.00 4.86 O ATOM 0 H GLU A 54 -0.811 0.903 -3.911 1.00 2.97 H new ATOM 0 HA GLU A 54 -1.654 1.364 -5.920 1.00 3.64 H new ATOM 0 HB2 GLU A 54 1.270 1.846 -6.609 1.00 4.33 H new ATOM 0 HB3 GLU A 54 -0.069 2.286 -7.650 1.00 4.33 H new ATOM 0 HG2 GLU A 54 -0.956 3.781 -5.874 1.00 4.86 H new ATOM 0 HG3 GLU A 54 0.390 3.345 -4.839 1.00 4.86 H new TER 841 GLU A 54