USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 345 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 17 SER OG : rot -42:sc= 0.249 USER MOD Single : A 19 GLN : amide:sc= -0.237 K(o=-0.24,f=-4.3!) USER MOD Single : A 23 MET CE :methyl 145:sc= -0.266 (180deg=-0.995) USER MOD Single : A 35 GLN : amide:sc= -0.808 K(o=-0.81,f=0) USER MOD Single : A 37 SER OG : rot 73:sc= 1.11 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.474 K(o=-0.47,f=-4.5!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.724 4.327 1.768 1.00 0.00 N ATOM 2 CA GLY A 1 -22.747 3.232 1.966 1.00 0.00 C ATOM 3 C GLY A 1 -21.593 3.313 0.990 1.00 0.00 C ATOM 4 O GLY A 1 -21.254 2.324 0.335 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.497 4.232 2.458 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.251 5.243 1.903 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.112 4.276 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.362 3.270 2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.251 2.272 1.851 1.00 0.00 H new ATOM 10 N SER A 2 -20.991 4.490 0.886 1.00 0.00 N ATOM 11 CA SER A 2 -19.873 4.699 -0.015 1.00 0.00 C ATOM 12 C SER A 2 -18.592 4.141 0.590 1.00 0.00 C ATOM 13 O SER A 2 -17.989 4.749 1.476 1.00 0.00 O ATOM 14 CB SER A 2 -19.709 6.190 -0.328 1.00 0.00 C ATOM 15 OG SER A 2 -18.706 6.403 -1.311 1.00 0.00 O ATOM 0 H SER A 2 -21.262 5.317 1.419 1.00 0.00 H new ATOM 0 HA SER A 2 -20.076 4.170 -0.946 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.657 6.597 -0.679 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.449 6.729 0.583 1.00 0.00 H new ATOM 0 HG SER A 2 -18.624 7.363 -1.492 1.00 0.00 H new ATOM 21 N LEU A 3 -18.188 2.976 0.113 1.00 0.00 N ATOM 22 CA LEU A 3 -16.973 2.335 0.584 1.00 0.00 C ATOM 23 C LEU A 3 -15.764 2.994 -0.061 1.00 0.00 C ATOM 24 O LEU A 3 -14.691 3.094 0.541 1.00 0.00 O ATOM 25 CB LEU A 3 -17.001 0.841 0.251 1.00 0.00 C ATOM 26 CG LEU A 3 -18.189 0.071 0.827 1.00 0.00 C ATOM 27 CD1 LEU A 3 -18.161 -1.375 0.362 1.00 0.00 C ATOM 28 CD2 LEU A 3 -18.184 0.144 2.345 1.00 0.00 C ATOM 0 H LEU A 3 -18.688 2.452 -0.605 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.906 2.448 1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.004 0.726 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.081 0.386 0.617 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.108 0.531 0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.014 -1.909 0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.212 -1.408 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.237 -1.847 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.037 -0.409 2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.261 -0.292 2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -18.251 1.186 2.659 1.00 0.00 H new ATOM 40 N ASP A 4 -15.971 3.464 -1.284 1.00 0.00 N ATOM 41 CA ASP A 4 -14.935 4.135 -2.058 1.00 0.00 C ATOM 42 C ASP A 4 -14.431 5.365 -1.327 1.00 0.00 C ATOM 43 O ASP A 4 -13.258 5.703 -1.415 1.00 0.00 O ATOM 44 CB ASP A 4 -15.484 4.554 -3.422 1.00 0.00 C ATOM 45 CG ASP A 4 -15.992 3.387 -4.241 1.00 0.00 C ATOM 46 OD1 ASP A 4 -17.122 2.915 -3.979 1.00 0.00 O ATOM 47 OD2 ASP A 4 -15.274 2.940 -5.158 1.00 0.00 O ATOM 0 H ASP A 4 -16.865 3.390 -1.769 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.109 3.436 -2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.294 5.269 -3.277 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.701 5.068 -3.980 1.00 0.00 H new ATOM 52 N GLU A 5 -15.330 6.031 -0.611 1.00 0.00 N ATOM 53 CA GLU A 5 -14.977 7.204 0.182 1.00 0.00 C ATOM 54 C GLU A 5 -13.779 6.911 1.086 1.00 0.00 C ATOM 55 O GLU A 5 -12.775 7.623 1.060 1.00 0.00 O ATOM 56 CB GLU A 5 -16.173 7.643 1.029 1.00 0.00 C ATOM 57 CG GLU A 5 -15.947 8.940 1.785 1.00 0.00 C ATOM 58 CD GLU A 5 -15.623 10.095 0.864 1.00 0.00 C ATOM 59 OE1 GLU A 5 -16.502 10.494 0.072 1.00 0.00 O ATOM 60 OE2 GLU A 5 -14.481 10.595 0.911 1.00 0.00 O ATOM 0 H GLU A 5 -16.317 5.776 -0.563 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.704 8.009 -0.501 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -17.042 7.758 0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.410 6.854 1.743 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.839 9.180 2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -15.132 8.806 2.496 1.00 0.00 H new ATOM 67 N ASP A 6 -13.884 5.846 1.866 1.00 0.00 N ATOM 68 CA ASP A 6 -12.811 5.460 2.776 1.00 0.00 C ATOM 69 C ASP A 6 -11.613 4.943 1.994 1.00 0.00 C ATOM 70 O ASP A 6 -10.463 5.136 2.391 1.00 0.00 O ATOM 71 CB ASP A 6 -13.289 4.391 3.764 1.00 0.00 C ATOM 72 CG ASP A 6 -14.364 4.900 4.705 1.00 0.00 C ATOM 73 OD1 ASP A 6 -14.049 5.737 5.576 1.00 0.00 O ATOM 74 OD2 ASP A 6 -15.528 4.459 4.581 1.00 0.00 O ATOM 0 H ASP A 6 -14.699 5.233 1.889 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.514 6.344 3.340 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.674 3.536 3.209 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.440 4.036 4.348 1.00 0.00 H new ATOM 79 N GLU A 7 -11.894 4.303 0.867 1.00 0.00 N ATOM 80 CA GLU A 7 -10.853 3.749 0.016 1.00 0.00 C ATOM 81 C GLU A 7 -10.028 4.848 -0.643 1.00 0.00 C ATOM 82 O GLU A 7 -8.835 4.667 -0.886 1.00 0.00 O ATOM 83 CB GLU A 7 -11.459 2.815 -1.030 1.00 0.00 C ATOM 84 CG GLU A 7 -11.805 1.456 -0.453 1.00 0.00 C ATOM 85 CD GLU A 7 -12.530 0.552 -1.425 1.00 0.00 C ATOM 86 OE1 GLU A 7 -11.899 0.088 -2.400 1.00 0.00 O ATOM 87 OE2 GLU A 7 -13.725 0.277 -1.197 1.00 0.00 O ATOM 0 H GLU A 7 -12.842 4.155 0.520 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.178 3.169 0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.358 3.271 -1.445 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.756 2.690 -1.854 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.888 0.965 -0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.424 1.594 0.433 1.00 0.00 H new ATOM 94 N GLU A 8 -10.659 5.985 -0.915 1.00 0.00 N ATOM 95 CA GLU A 8 -9.954 7.157 -1.423 1.00 0.00 C ATOM 96 C GLU A 8 -8.832 7.555 -0.477 1.00 0.00 C ATOM 97 O GLU A 8 -7.693 7.765 -0.895 1.00 0.00 O ATOM 98 CB GLU A 8 -10.912 8.336 -1.589 1.00 0.00 C ATOM 99 CG GLU A 8 -11.837 8.216 -2.788 1.00 0.00 C ATOM 100 CD GLU A 8 -11.094 8.305 -4.105 1.00 0.00 C ATOM 101 OE1 GLU A 8 -10.301 9.257 -4.285 1.00 0.00 O ATOM 102 OE2 GLU A 8 -11.322 7.448 -4.981 1.00 0.00 O ATOM 0 H GLU A 8 -11.662 6.120 -0.792 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.534 6.898 -2.395 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.515 8.431 -0.686 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.330 9.253 -1.682 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.369 7.266 -2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.588 9.005 -2.744 1.00 0.00 H new ATOM 109 N ASP A 9 -9.160 7.647 0.803 1.00 0.00 N ATOM 110 CA ASP A 9 -8.179 8.025 1.812 1.00 0.00 C ATOM 111 C ASP A 9 -7.231 6.867 2.109 1.00 0.00 C ATOM 112 O ASP A 9 -6.071 7.077 2.465 1.00 0.00 O ATOM 113 CB ASP A 9 -8.873 8.482 3.097 1.00 0.00 C ATOM 114 CG ASP A 9 -7.889 9.025 4.112 1.00 0.00 C ATOM 115 OD1 ASP A 9 -7.561 10.226 4.043 1.00 0.00 O ATOM 116 OD2 ASP A 9 -7.425 8.252 4.976 1.00 0.00 O ATOM 0 H ASP A 9 -10.095 7.466 1.168 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.595 8.856 1.417 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.608 9.250 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.418 7.644 3.532 1.00 0.00 H new ATOM 121 N LEU A 10 -7.726 5.645 1.945 1.00 0.00 N ATOM 122 CA LEU A 10 -6.917 4.452 2.164 1.00 0.00 C ATOM 123 C LEU A 10 -5.794 4.390 1.135 1.00 0.00 C ATOM 124 O LEU A 10 -4.627 4.220 1.488 1.00 0.00 O ATOM 125 CB LEU A 10 -7.804 3.194 2.100 1.00 0.00 C ATOM 126 CG LEU A 10 -7.190 1.890 2.635 1.00 0.00 C ATOM 127 CD1 LEU A 10 -6.201 1.293 1.644 1.00 0.00 C ATOM 128 CD2 LEU A 10 -6.519 2.137 3.977 1.00 0.00 C ATOM 0 H LEU A 10 -8.687 5.455 1.660 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.466 4.497 3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.719 3.394 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.093 3.033 1.061 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.996 1.169 2.771 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.786 0.372 2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.712 1.075 0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.395 2.004 1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.088 1.206 4.345 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.730 2.880 3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.257 2.503 4.691 1.00 0.00 H new ATOM 140 N GLN A 11 -6.139 4.550 -0.139 1.00 0.00 N ATOM 141 CA GLN A 11 -5.130 4.538 -1.192 1.00 0.00 C ATOM 142 C GLN A 11 -4.298 5.816 -1.138 1.00 0.00 C ATOM 143 O GLN A 11 -3.171 5.858 -1.633 1.00 0.00 O ATOM 144 CB GLN A 11 -5.762 4.356 -2.575 1.00 0.00 C ATOM 145 CG GLN A 11 -6.649 5.506 -3.027 1.00 0.00 C ATOM 146 CD GLN A 11 -7.299 5.235 -4.368 1.00 0.00 C ATOM 147 OE1 GLN A 11 -7.576 4.087 -4.715 1.00 0.00 O ATOM 148 NE2 GLN A 11 -7.531 6.278 -5.140 1.00 0.00 N ATOM 0 H GLN A 11 -7.096 4.688 -0.464 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.474 3.685 -1.021 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.966 4.220 -3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.352 3.440 -2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.422 5.682 -2.279 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.055 6.417 -3.091 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.288 7.215 -4.818 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.954 6.148 -6.059 1.00 0.00 H new ATOM 157 N ARG A 12 -4.868 6.852 -0.532 1.00 0.00 N ATOM 158 CA ARG A 12 -4.133 8.074 -0.233 1.00 0.00 C ATOM 159 C ARG A 12 -3.005 7.754 0.745 1.00 0.00 C ATOM 160 O ARG A 12 -1.856 8.117 0.515 1.00 0.00 O ATOM 161 CB ARG A 12 -5.099 9.128 0.342 1.00 0.00 C ATOM 162 CG ARG A 12 -4.482 10.488 0.669 1.00 0.00 C ATOM 163 CD ARG A 12 -3.725 10.481 1.991 1.00 0.00 C ATOM 164 NE ARG A 12 -4.522 9.901 3.081 1.00 0.00 N ATOM 165 CZ ARG A 12 -4.165 9.933 4.366 1.00 0.00 C ATOM 166 NH1 ARG A 12 -3.116 10.645 4.743 1.00 0.00 N ATOM 167 NH2 ARG A 12 -4.891 9.301 5.280 1.00 0.00 N ATOM 0 H ARG A 12 -5.844 6.868 -0.237 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.692 8.483 -1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.908 9.280 -0.372 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.547 8.726 1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.804 10.778 -0.133 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.269 11.241 0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.801 9.914 1.876 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.443 11.501 2.252 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.402 9.446 2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.580 11.169 4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.843 10.670 5.725 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.727 8.787 5.001 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.613 9.329 6.261 1.00 0.00 H new ATOM 181 N ALA A 13 -3.349 7.066 1.830 1.00 0.00 N ATOM 182 CA ALA A 13 -2.370 6.623 2.814 1.00 0.00 C ATOM 183 C ALA A 13 -1.299 5.748 2.169 1.00 0.00 C ATOM 184 O ALA A 13 -0.117 5.861 2.494 1.00 0.00 O ATOM 185 CB ALA A 13 -3.065 5.869 3.937 1.00 0.00 C ATOM 0 H ALA A 13 -4.309 6.802 2.050 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.879 7.504 3.228 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.325 5.542 4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.789 6.524 4.422 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.580 5.000 3.528 1.00 0.00 H new ATOM 191 N LEU A 14 -1.718 4.880 1.253 1.00 0.00 N ATOM 192 CA LEU A 14 -0.782 4.031 0.520 1.00 0.00 C ATOM 193 C LEU A 14 0.190 4.877 -0.298 1.00 0.00 C ATOM 194 O LEU A 14 1.404 4.703 -0.205 1.00 0.00 O ATOM 195 CB LEU A 14 -1.533 3.062 -0.396 1.00 0.00 C ATOM 196 CG LEU A 14 -2.395 2.022 0.321 1.00 0.00 C ATOM 197 CD1 LEU A 14 -3.146 1.168 -0.690 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.537 1.147 1.224 1.00 0.00 C ATOM 0 H LEU A 14 -2.697 4.745 1.000 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.213 3.453 1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.171 3.640 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.807 2.541 -1.020 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.123 2.546 0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.755 0.433 -0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.790 1.805 -1.297 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.432 0.654 -1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.168 0.413 1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.787 0.631 0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.041 1.769 1.969 1.00 0.00 H new ATOM 210 N ALA A 15 -0.351 5.801 -1.088 1.00 0.00 N ATOM 211 CA ALA A 15 0.469 6.700 -1.897 1.00 0.00 C ATOM 212 C ALA A 15 1.346 7.572 -1.005 1.00 0.00 C ATOM 213 O ALA A 15 2.486 7.891 -1.344 1.00 0.00 O ATOM 214 CB ALA A 15 -0.413 7.565 -2.782 1.00 0.00 C ATOM 0 H ALA A 15 -1.356 5.947 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 15 1.117 6.098 -2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.211 8.230 -3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.001 6.928 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.083 8.158 -2.159 1.00 0.00 H new ATOM 220 N LEU A 16 0.800 7.940 0.142 1.00 0.00 N ATOM 221 CA LEU A 16 1.518 8.718 1.133 1.00 0.00 C ATOM 222 C LEU A 16 2.769 7.964 1.582 1.00 0.00 C ATOM 223 O LEU A 16 3.874 8.500 1.547 1.00 0.00 O ATOM 224 CB LEU A 16 0.583 8.997 2.313 1.00 0.00 C ATOM 225 CG LEU A 16 1.060 10.030 3.329 1.00 0.00 C ATOM 226 CD1 LEU A 16 -0.143 10.676 3.979 1.00 0.00 C ATOM 227 CD2 LEU A 16 1.938 9.392 4.390 1.00 0.00 C ATOM 0 H LEU A 16 -0.156 7.706 0.411 1.00 0.00 H new ATOM 0 HA LEU A 16 1.840 9.668 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.378 9.326 1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.406 8.058 2.838 1.00 0.00 H new ATOM 0 HG LEU A 16 1.654 10.782 2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.190 11.416 4.707 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.750 11.165 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.738 9.914 4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.262 10.153 5.100 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.372 8.623 4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.811 8.941 3.917 1.00 0.00 H new ATOM 239 N SER A 17 2.590 6.705 1.966 1.00 0.00 N ATOM 240 CA SER A 17 3.703 5.866 2.396 1.00 0.00 C ATOM 241 C SER A 17 4.641 5.551 1.229 1.00 0.00 C ATOM 242 O SER A 17 5.830 5.294 1.429 1.00 0.00 O ATOM 243 CB SER A 17 3.177 4.576 3.026 1.00 0.00 C ATOM 244 OG SER A 17 2.345 4.865 4.136 1.00 0.00 O ATOM 0 H SER A 17 1.682 6.242 1.988 1.00 0.00 H new ATOM 0 HA SER A 17 4.275 6.415 3.144 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.618 4.005 2.285 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.013 3.953 3.344 1.00 0.00 H new ATOM 0 HG SER A 17 2.745 5.586 4.666 1.00 0.00 H new ATOM 250 N ARG A 18 4.105 5.585 0.011 1.00 0.00 N ATOM 251 CA ARG A 18 4.913 5.379 -1.186 1.00 0.00 C ATOM 252 C ARG A 18 6.002 6.433 -1.280 1.00 0.00 C ATOM 253 O ARG A 18 7.163 6.110 -1.533 1.00 0.00 O ATOM 254 CB ARG A 18 4.059 5.423 -2.452 1.00 0.00 C ATOM 255 CG ARG A 18 3.247 4.167 -2.694 1.00 0.00 C ATOM 256 CD ARG A 18 2.460 4.263 -3.990 1.00 0.00 C ATOM 257 NE ARG A 18 3.325 4.521 -5.144 1.00 0.00 N ATOM 258 CZ ARG A 18 3.157 3.965 -6.346 1.00 0.00 C ATOM 259 NH1 ARG A 18 2.150 3.129 -6.564 1.00 0.00 N ATOM 260 NH2 ARG A 18 3.997 4.260 -7.333 1.00 0.00 N ATOM 0 H ARG A 18 3.116 5.753 -0.172 1.00 0.00 H new ATOM 0 HA ARG A 18 5.366 4.391 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.381 6.275 -2.391 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.709 5.594 -3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.911 3.303 -2.732 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.563 4.007 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.911 3.335 -4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.721 5.060 -3.906 1.00 0.00 H new ATOM 0 HE ARG A 18 4.105 5.166 -5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.499 2.908 -5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.027 2.708 -7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.767 4.909 -7.171 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.872 3.837 -8.253 1.00 0.00 H new ATOM 274 N GLN A 19 5.625 7.691 -1.065 1.00 0.00 N ATOM 275 CA GLN A 19 6.587 8.786 -1.114 1.00 0.00 C ATOM 276 C GLN A 19 7.365 8.898 0.199 1.00 0.00 C ATOM 277 O GLN A 19 8.468 9.444 0.218 1.00 0.00 O ATOM 278 CB GLN A 19 5.904 10.115 -1.490 1.00 0.00 C ATOM 279 CG GLN A 19 4.687 10.481 -0.651 1.00 0.00 C ATOM 280 CD GLN A 19 5.005 11.439 0.481 1.00 0.00 C ATOM 281 OE1 GLN A 19 6.103 11.435 1.032 1.00 0.00 O ATOM 282 NE2 GLN A 19 4.045 12.281 0.821 1.00 0.00 N ATOM 0 H GLN A 19 4.668 7.975 -0.857 1.00 0.00 H new ATOM 0 HA GLN A 19 7.308 8.562 -1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.637 10.917 -1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.602 10.066 -2.536 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.931 10.930 -1.296 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.253 9.571 -0.237 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.147 12.252 0.339 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.202 12.960 1.566 1.00 0.00 H new ATOM 291 N GLU A 20 6.794 8.379 1.287 1.00 0.00 N ATOM 292 CA GLU A 20 7.511 8.298 2.558 1.00 0.00 C ATOM 293 C GLU A 20 8.767 7.454 2.402 1.00 0.00 C ATOM 294 O GLU A 20 9.871 7.887 2.740 1.00 0.00 O ATOM 295 CB GLU A 20 6.644 7.679 3.653 1.00 0.00 C ATOM 296 CG GLU A 20 5.538 8.578 4.170 1.00 0.00 C ATOM 297 CD GLU A 20 4.912 8.025 5.431 1.00 0.00 C ATOM 298 OE1 GLU A 20 4.116 7.066 5.342 1.00 0.00 O ATOM 299 OE2 GLU A 20 5.228 8.539 6.524 1.00 0.00 O ATOM 0 H GLU A 20 5.843 8.011 1.313 1.00 0.00 H new ATOM 0 HA GLU A 20 7.773 9.316 2.846 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.198 6.761 3.269 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.285 7.397 4.489 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.939 9.572 4.368 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.772 8.691 3.403 1.00 0.00 H new ATOM 306 N ILE A 21 8.589 6.244 1.902 1.00 0.00 N ATOM 307 CA ILE A 21 9.702 5.339 1.697 1.00 0.00 C ATOM 308 C ILE A 21 10.442 5.703 0.411 1.00 0.00 C ATOM 309 O ILE A 21 11.496 6.334 0.462 1.00 0.00 O ATOM 310 CB ILE A 21 9.240 3.853 1.657 1.00 0.00 C ATOM 311 CG1 ILE A 21 8.916 3.336 3.066 1.00 0.00 C ATOM 312 CG2 ILE A 21 10.291 2.963 1.011 1.00 0.00 C ATOM 313 CD1 ILE A 21 7.669 3.934 3.681 1.00 0.00 C ATOM 0 H ILE A 21 7.681 5.866 1.630 1.00 0.00 H new ATOM 0 HA ILE A 21 10.379 5.446 2.544 1.00 0.00 H new ATOM 0 HB ILE A 21 8.334 3.815 1.052 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.802 2.253 3.025 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.764 3.543 3.719 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.937 1.932 0.999 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.472 3.297 -0.011 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.218 3.022 1.581 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.516 3.513 4.675 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.784 5.015 3.758 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.808 3.705 3.053 1.00 0.00 H new ATOM 325 N ASP A 22 9.837 5.350 -0.727 1.00 0.00 N ATOM 326 CA ASP A 22 10.454 5.499 -2.049 1.00 0.00 C ATOM 327 C ASP A 22 11.953 5.211 -1.988 1.00 0.00 C ATOM 328 O ASP A 22 12.781 6.079 -2.273 1.00 0.00 O ATOM 329 CB ASP A 22 10.195 6.899 -2.617 1.00 0.00 C ATOM 330 CG ASP A 22 10.204 6.917 -4.134 1.00 0.00 C ATOM 331 OD1 ASP A 22 11.294 6.891 -4.734 1.00 0.00 O ATOM 332 OD2 ASP A 22 9.106 6.947 -4.734 1.00 0.00 O ATOM 0 H ASP A 22 8.899 4.950 -0.757 1.00 0.00 H new ATOM 0 HA ASP A 22 9.996 4.770 -2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.232 7.262 -2.258 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.954 7.586 -2.243 1.00 0.00 H new ATOM 337 N MET A 23 12.289 3.993 -1.590 1.00 0.00 N ATOM 338 CA MET A 23 13.675 3.612 -1.370 1.00 0.00 C ATOM 339 C MET A 23 13.874 2.164 -1.793 1.00 0.00 C ATOM 340 O MET A 23 13.272 1.253 -1.217 1.00 0.00 O ATOM 341 CB MET A 23 14.035 3.789 0.107 1.00 0.00 C ATOM 342 CG MET A 23 15.527 3.867 0.372 1.00 0.00 C ATOM 343 SD MET A 23 16.288 5.307 -0.400 1.00 0.00 S ATOM 344 CE MET A 23 15.333 6.627 0.347 1.00 0.00 C ATOM 0 H MET A 23 11.616 3.248 -1.412 1.00 0.00 H new ATOM 0 HA MET A 23 14.328 4.250 -1.966 1.00 0.00 H new ATOM 0 HB2 MET A 23 13.562 4.698 0.480 1.00 0.00 H new ATOM 0 HB3 MET A 23 13.618 2.957 0.674 1.00 0.00 H new ATOM 0 HG2 MET A 23 15.701 3.900 1.448 1.00 0.00 H new ATOM 0 HG3 MET A 23 16.007 2.962 -0.001 1.00 0.00 H new ATOM 0 HE1 MET A 23 15.974 7.494 0.508 1.00 0.00 H new ATOM 0 HE2 MET A 23 14.511 6.901 -0.315 1.00 0.00 H new ATOM 0 HE3 MET A 23 14.932 6.290 1.303 1.00 0.00 H new ATOM 354 N GLU A 24 14.723 1.953 -2.787 1.00 0.00 N ATOM 355 CA GLU A 24 14.838 0.650 -3.435 1.00 0.00 C ATOM 356 C GLU A 24 15.914 -0.232 -2.791 1.00 0.00 C ATOM 357 O GLU A 24 16.856 -0.663 -3.461 1.00 0.00 O ATOM 358 CB GLU A 24 15.152 0.836 -4.920 1.00 0.00 C ATOM 359 CG GLU A 24 14.251 1.840 -5.628 1.00 0.00 C ATOM 360 CD GLU A 24 12.780 1.465 -5.583 1.00 0.00 C ATOM 361 OE1 GLU A 24 12.361 0.591 -6.376 1.00 0.00 O ATOM 362 OE2 GLU A 24 12.037 2.057 -4.779 1.00 0.00 O ATOM 0 H GLU A 24 15.345 2.667 -3.165 1.00 0.00 H new ATOM 0 HA GLU A 24 13.881 0.143 -3.311 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.188 1.159 -5.023 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.067 -0.128 -5.421 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.383 2.821 -5.171 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.564 1.928 -6.668 1.00 0.00 H new ATOM 369 N ASP A 25 15.775 -0.507 -1.499 1.00 0.00 N ATOM 370 CA ASP A 25 16.690 -1.431 -0.823 1.00 0.00 C ATOM 371 C ASP A 25 15.945 -2.359 0.147 1.00 0.00 C ATOM 372 O ASP A 25 15.314 -3.323 -0.278 1.00 0.00 O ATOM 373 CB ASP A 25 17.838 -0.682 -0.116 1.00 0.00 C ATOM 374 CG ASP A 25 17.383 0.524 0.689 1.00 0.00 C ATOM 375 OD1 ASP A 25 16.903 0.346 1.830 1.00 0.00 O ATOM 376 OD2 ASP A 25 17.518 1.653 0.186 1.00 0.00 O ATOM 0 H ASP A 25 15.049 -0.111 -0.902 1.00 0.00 H new ATOM 0 HA ASP A 25 17.138 -2.058 -1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 25 18.356 -1.375 0.547 1.00 0.00 H new ATOM 0 HB3 ASP A 25 18.561 -0.356 -0.864 1.00 0.00 H new ATOM 381 N GLU A 26 15.997 -2.061 1.436 1.00 0.00 N ATOM 382 CA GLU A 26 15.326 -2.869 2.448 1.00 0.00 C ATOM 383 C GLU A 26 13.899 -2.366 2.587 1.00 0.00 C ATOM 384 O GLU A 26 12.945 -3.140 2.659 1.00 0.00 O ATOM 385 CB GLU A 26 16.089 -2.762 3.778 1.00 0.00 C ATOM 386 CG GLU A 26 15.869 -3.924 4.732 1.00 0.00 C ATOM 387 CD GLU A 26 14.531 -3.883 5.436 1.00 0.00 C ATOM 388 OE1 GLU A 26 14.345 -3.013 6.310 1.00 0.00 O ATOM 389 OE2 GLU A 26 13.675 -4.741 5.144 1.00 0.00 O ATOM 0 H GLU A 26 16.502 -1.258 1.811 1.00 0.00 H new ATOM 0 HA GLU A 26 15.307 -3.920 2.159 1.00 0.00 H new ATOM 0 HB2 GLU A 26 17.155 -2.682 3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.794 -1.839 4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.950 -4.859 4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 26 16.663 -3.926 5.478 1.00 0.00 H new ATOM 396 N GLU A 27 13.774 -1.048 2.559 1.00 0.00 N ATOM 397 CA GLU A 27 12.479 -0.387 2.558 1.00 0.00 C ATOM 398 C GLU A 27 11.669 -0.796 1.333 1.00 0.00 C ATOM 399 O GLU A 27 10.443 -0.690 1.322 1.00 0.00 O ATOM 400 CB GLU A 27 12.657 1.127 2.606 1.00 0.00 C ATOM 401 CG GLU A 27 13.302 1.609 3.889 1.00 0.00 C ATOM 402 CD GLU A 27 13.424 3.112 3.953 1.00 0.00 C ATOM 403 OE1 GLU A 27 12.422 3.781 4.278 1.00 0.00 O ATOM 404 OE2 GLU A 27 14.530 3.629 3.699 1.00 0.00 O ATOM 0 H GLU A 27 14.567 -0.407 2.536 1.00 0.00 H new ATOM 0 HA GLU A 27 11.930 -0.698 3.447 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.267 1.442 1.759 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.684 1.605 2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.715 1.260 4.739 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.293 1.164 3.982 1.00 0.00 H new ATOM 411 N ALA A 28 12.370 -1.241 0.292 1.00 0.00 N ATOM 412 CA ALA A 28 11.733 -1.737 -0.922 1.00 0.00 C ATOM 413 C ALA A 28 10.788 -2.899 -0.626 1.00 0.00 C ATOM 414 O ALA A 28 9.879 -3.183 -1.405 1.00 0.00 O ATOM 415 CB ALA A 28 12.784 -2.167 -1.929 1.00 0.00 C ATOM 0 H ALA A 28 13.389 -1.267 0.268 1.00 0.00 H new ATOM 0 HA ALA A 28 11.143 -0.923 -1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.295 -2.535 -2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.416 -1.316 -2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.397 -2.959 -1.499 1.00 0.00 H new ATOM 421 N ASP A 29 11.013 -3.580 0.493 1.00 0.00 N ATOM 422 CA ASP A 29 10.109 -4.643 0.924 1.00 0.00 C ATOM 423 C ASP A 29 8.786 -4.042 1.374 1.00 0.00 C ATOM 424 O ASP A 29 7.713 -4.535 1.022 1.00 0.00 O ATOM 425 CB ASP A 29 10.718 -5.471 2.059 1.00 0.00 C ATOM 426 CG ASP A 29 9.825 -6.638 2.441 1.00 0.00 C ATOM 427 OD1 ASP A 29 9.823 -7.651 1.710 1.00 0.00 O ATOM 428 OD2 ASP A 29 9.113 -6.548 3.463 1.00 0.00 O ATOM 0 H ASP A 29 11.806 -3.418 1.114 1.00 0.00 H new ATOM 0 HA ASP A 29 9.941 -5.308 0.077 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.695 -5.845 1.754 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.878 -4.834 2.929 1.00 0.00 H new ATOM 433 N LEU A 30 8.874 -2.957 2.139 1.00 0.00 N ATOM 434 CA LEU A 30 7.692 -2.214 2.567 1.00 0.00 C ATOM 435 C LEU A 30 7.003 -1.616 1.347 1.00 0.00 C ATOM 436 O LEU A 30 5.780 -1.612 1.244 1.00 0.00 O ATOM 437 CB LEU A 30 8.058 -1.096 3.560 1.00 0.00 C ATOM 438 CG LEU A 30 8.564 -1.554 4.936 1.00 0.00 C ATOM 439 CD1 LEU A 30 9.973 -2.118 4.850 1.00 0.00 C ATOM 440 CD2 LEU A 30 8.517 -0.398 5.925 1.00 0.00 C ATOM 0 H LEU A 30 9.756 -2.571 2.477 1.00 0.00 H new ATOM 0 HA LEU A 30 7.019 -2.904 3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.824 -0.469 3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.180 -0.468 3.709 1.00 0.00 H new ATOM 0 HG LEU A 30 7.907 -2.350 5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.300 -2.432 5.841 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.981 -2.975 4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.649 -1.352 4.471 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.878 -0.735 6.897 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.148 0.414 5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.491 -0.044 6.022 1.00 0.00 H new ATOM 452 N ARG A 31 7.812 -1.126 0.419 1.00 0.00 N ATOM 453 CA ARG A 31 7.327 -0.630 -0.866 1.00 0.00 C ATOM 454 C ARG A 31 6.516 -1.711 -1.581 1.00 0.00 C ATOM 455 O ARG A 31 5.427 -1.452 -2.102 1.00 0.00 O ATOM 456 CB ARG A 31 8.527 -0.210 -1.721 1.00 0.00 C ATOM 457 CG ARG A 31 8.200 0.188 -3.149 1.00 0.00 C ATOM 458 CD ARG A 31 8.211 1.696 -3.316 1.00 0.00 C ATOM 459 NE ARG A 31 8.727 2.093 -4.627 1.00 0.00 N ATOM 460 CZ ARG A 31 8.843 3.356 -5.041 1.00 0.00 C ATOM 461 NH1 ARG A 31 8.360 4.352 -4.301 1.00 0.00 N ATOM 462 NH2 ARG A 31 9.427 3.618 -6.202 1.00 0.00 N ATOM 0 H ARG A 31 8.823 -1.060 0.533 1.00 0.00 H new ATOM 0 HA ARG A 31 6.676 0.229 -0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.024 0.628 -1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.241 -1.034 -1.745 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.924 -0.261 -3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.220 -0.203 -3.423 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.200 2.083 -3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.823 2.144 -2.533 1.00 0.00 H new ATOM 0 HE ARG A 31 9.018 1.354 -5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.899 4.151 -3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.451 5.316 -4.622 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.786 2.855 -6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.517 4.583 -6.521 1.00 0.00 H new ATOM 476 N ARG A 32 7.050 -2.927 -1.576 1.00 0.00 N ATOM 477 CA ARG A 32 6.391 -4.064 -2.206 1.00 0.00 C ATOM 478 C ARG A 32 5.114 -4.427 -1.448 1.00 0.00 C ATOM 479 O ARG A 32 4.163 -4.950 -2.029 1.00 0.00 O ATOM 480 CB ARG A 32 7.342 -5.261 -2.255 1.00 0.00 C ATOM 481 CG ARG A 32 6.938 -6.324 -3.263 1.00 0.00 C ATOM 482 CD ARG A 32 7.898 -7.503 -3.248 1.00 0.00 C ATOM 483 NE ARG A 32 7.668 -8.409 -4.375 1.00 0.00 N ATOM 484 CZ ARG A 32 7.799 -9.736 -4.315 1.00 0.00 C ATOM 485 NH1 ARG A 32 8.163 -10.325 -3.180 1.00 0.00 N ATOM 486 NH2 ARG A 32 7.576 -10.471 -5.399 1.00 0.00 N ATOM 0 H ARG A 32 7.944 -3.151 -1.139 1.00 0.00 H new ATOM 0 HA ARG A 32 6.119 -3.791 -3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.344 -4.907 -2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.393 -5.713 -1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.929 -6.672 -3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.912 -5.888 -4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.924 -7.136 -3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.785 -8.051 -2.313 1.00 0.00 H new ATOM 0 HE ARG A 32 7.389 -7.998 -5.266 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.344 -9.762 -2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.261 -11.339 -3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.306 -10.021 -6.274 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.675 -11.485 -5.357 1.00 0.00 H new ATOM 500 N ALA A 33 5.100 -4.146 -0.147 1.00 0.00 N ATOM 501 CA ALA A 33 3.930 -4.399 0.687 1.00 0.00 C ATOM 502 C ALA A 33 2.786 -3.453 0.325 1.00 0.00 C ATOM 503 O ALA A 33 1.615 -3.837 0.374 1.00 0.00 O ATOM 504 CB ALA A 33 4.288 -4.274 2.163 1.00 0.00 C ATOM 0 H ALA A 33 5.891 -3.741 0.354 1.00 0.00 H new ATOM 0 HA ALA A 33 3.594 -5.419 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.403 -4.466 2.770 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.063 -4.999 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.655 -3.267 2.365 1.00 0.00 H new ATOM 510 N ILE A 34 3.126 -2.223 -0.052 1.00 0.00 N ATOM 511 CA ILE A 34 2.124 -1.272 -0.517 1.00 0.00 C ATOM 512 C ILE A 34 1.537 -1.770 -1.830 1.00 0.00 C ATOM 513 O ILE A 34 0.323 -1.747 -2.032 1.00 0.00 O ATOM 514 CB ILE A 34 2.703 0.163 -0.700 1.00 0.00 C ATOM 515 CG1 ILE A 34 2.663 0.947 0.620 1.00 0.00 C ATOM 516 CG2 ILE A 34 1.951 0.932 -1.781 1.00 0.00 C ATOM 517 CD1 ILE A 34 3.608 0.433 1.686 1.00 0.00 C ATOM 0 H ILE A 34 4.081 -1.865 -0.044 1.00 0.00 H new ATOM 0 HA ILE A 34 1.348 -1.204 0.245 1.00 0.00 H new ATOM 0 HB ILE A 34 3.741 0.054 -1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.900 1.991 0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.646 0.922 1.012 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.380 1.929 -1.883 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.035 0.402 -2.730 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.900 1.016 -1.504 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.513 1.045 2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.359 -0.601 1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.633 0.484 1.319 1.00 0.00 H new ATOM 529 N GLN A 35 2.415 -2.256 -2.700 1.00 0.00 N ATOM 530 CA GLN A 35 1.995 -2.829 -3.973 1.00 0.00 C ATOM 531 C GLN A 35 1.077 -4.024 -3.727 1.00 0.00 C ATOM 532 O GLN A 35 0.033 -4.159 -4.359 1.00 0.00 O ATOM 533 CB GLN A 35 3.213 -3.259 -4.797 1.00 0.00 C ATOM 534 CG GLN A 35 2.851 -3.812 -6.167 1.00 0.00 C ATOM 535 CD GLN A 35 4.056 -4.323 -6.932 1.00 0.00 C ATOM 536 OE1 GLN A 35 3.945 -5.243 -7.741 1.00 0.00 O ATOM 537 NE2 GLN A 35 5.213 -3.727 -6.686 1.00 0.00 N ATOM 0 H GLN A 35 3.423 -2.265 -2.547 1.00 0.00 H new ATOM 0 HA GLN A 35 1.450 -2.071 -4.535 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.878 -2.404 -4.922 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.768 -4.016 -4.243 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.132 -4.622 -6.048 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.360 -3.033 -6.750 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.261 -2.967 -6.007 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.056 -4.028 -7.176 1.00 0.00 H new ATOM 546 N LEU A 36 1.467 -4.864 -2.773 1.00 0.00 N ATOM 547 CA LEU A 36 0.696 -6.035 -2.392 1.00 0.00 C ATOM 548 C LEU A 36 -0.699 -5.617 -1.926 1.00 0.00 C ATOM 549 O LEU A 36 -1.706 -6.198 -2.337 1.00 0.00 O ATOM 550 CB LEU A 36 1.477 -6.798 -1.298 1.00 0.00 C ATOM 551 CG LEU A 36 0.787 -7.993 -0.628 1.00 0.00 C ATOM 552 CD1 LEU A 36 -0.176 -7.514 0.440 1.00 0.00 C ATOM 553 CD2 LEU A 36 0.078 -8.865 -1.650 1.00 0.00 C ATOM 0 H LEU A 36 2.330 -4.748 -2.243 1.00 0.00 H new ATOM 0 HA LEU A 36 0.556 -6.700 -3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.409 -7.153 -1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.744 -6.085 -0.518 1.00 0.00 H new ATOM 0 HG LEU A 36 1.553 -8.605 -0.152 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.658 -8.373 0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.370 -6.949 1.196 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.933 -6.875 -0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.401 -9.703 -1.144 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.677 -8.276 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.803 -9.243 -2.371 1.00 0.00 H new ATOM 565 N SER A 37 -0.747 -4.602 -1.076 1.00 0.00 N ATOM 566 CA SER A 37 -2.008 -4.073 -0.580 1.00 0.00 C ATOM 567 C SER A 37 -2.855 -3.509 -1.723 1.00 0.00 C ATOM 568 O SER A 37 -4.075 -3.676 -1.741 1.00 0.00 O ATOM 569 CB SER A 37 -1.737 -2.994 0.468 1.00 0.00 C ATOM 570 OG SER A 37 -0.912 -3.497 1.509 1.00 0.00 O ATOM 0 H SER A 37 0.079 -4.126 -0.714 1.00 0.00 H new ATOM 0 HA SER A 37 -2.569 -4.886 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.255 -2.137 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.680 -2.640 0.884 1.00 0.00 H new ATOM 0 HG SER A 37 0.006 -3.594 1.181 1.00 0.00 H new ATOM 576 N MET A 38 -2.200 -2.863 -2.684 1.00 0.00 N ATOM 577 CA MET A 38 -2.882 -2.292 -3.832 1.00 0.00 C ATOM 578 C MET A 38 -3.461 -3.390 -4.724 1.00 0.00 C ATOM 579 O MET A 38 -4.431 -3.169 -5.447 1.00 0.00 O ATOM 580 CB MET A 38 -1.916 -1.420 -4.631 1.00 0.00 C ATOM 581 CG MET A 38 -2.606 -0.572 -5.678 1.00 0.00 C ATOM 582 SD MET A 38 -1.467 0.514 -6.558 1.00 0.00 S ATOM 583 CE MET A 38 -2.596 1.347 -7.674 1.00 0.00 C ATOM 0 H MET A 38 -1.190 -2.724 -2.686 1.00 0.00 H new ATOM 0 HA MET A 38 -3.706 -1.676 -3.472 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.372 -0.769 -3.946 1.00 0.00 H new ATOM 0 HB3 MET A 38 -1.178 -2.058 -5.118 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.107 -1.223 -6.394 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.379 0.030 -5.200 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.042 2.056 -8.290 1.00 0.00 H new ATOM 0 HE2 MET A 38 -3.082 0.612 -8.315 1.00 0.00 H new ATOM 0 HE3 MET A 38 -3.351 1.881 -7.097 1.00 0.00 H new ATOM 593 N GLN A 39 -2.865 -4.577 -4.662 1.00 0.00 N ATOM 594 CA GLN A 39 -3.361 -5.725 -5.417 1.00 0.00 C ATOM 595 C GLN A 39 -4.643 -6.273 -4.790 1.00 0.00 C ATOM 596 O GLN A 39 -5.246 -7.217 -5.302 1.00 0.00 O ATOM 597 CB GLN A 39 -2.306 -6.830 -5.480 1.00 0.00 C ATOM 598 CG GLN A 39 -1.010 -6.414 -6.158 1.00 0.00 C ATOM 599 CD GLN A 39 -0.004 -7.547 -6.232 1.00 0.00 C ATOM 600 OE1 GLN A 39 0.802 -7.745 -5.321 1.00 0.00 O ATOM 601 NE2 GLN A 39 -0.036 -8.291 -7.324 1.00 0.00 N ATOM 0 H GLN A 39 -2.038 -4.770 -4.097 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.579 -5.387 -6.430 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.083 -7.162 -4.466 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.723 -7.686 -6.011 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.228 -6.060 -7.165 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.571 -5.578 -5.614 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.719 -8.094 -8.055 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.622 -9.062 -7.435 1.00 0.00 H new ATOM 610 N GLY A 40 -5.037 -5.686 -3.666 1.00 0.00 N ATOM 611 CA GLY A 40 -6.263 -6.080 -3.002 1.00 0.00 C ATOM 612 C GLY A 40 -6.147 -7.437 -2.345 1.00 0.00 C ATOM 613 O GLY A 40 -7.149 -8.117 -2.122 1.00 0.00 O ATOM 0 H GLY A 40 -4.523 -4.938 -3.200 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.522 -5.335 -2.250 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.077 -6.098 -3.727 1.00 0.00 H new ATOM 617 N SER A 41 -4.923 -7.833 -2.031 1.00 0.00 N ATOM 618 CA SER A 41 -4.676 -9.141 -1.455 1.00 0.00 C ATOM 619 C SER A 41 -4.483 -9.048 0.054 1.00 0.00 C ATOM 620 O SER A 41 -3.533 -8.433 0.536 1.00 0.00 O ATOM 621 CB SER A 41 -3.450 -9.775 -2.113 1.00 0.00 C ATOM 622 OG SER A 41 -3.606 -9.819 -3.525 1.00 0.00 O ATOM 0 H SER A 41 -4.086 -7.265 -2.166 1.00 0.00 H new ATOM 0 HA SER A 41 -5.546 -9.770 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.558 -9.204 -1.858 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.304 -10.784 -1.726 1.00 0.00 H new ATOM 0 HG SER A 41 -2.812 -10.226 -3.929 1.00 0.00 H new ATOM 628 N SER A 42 -5.413 -9.638 0.788 1.00 0.00 N ATOM 629 CA SER A 42 -5.318 -9.730 2.233 1.00 0.00 C ATOM 630 C SER A 42 -4.899 -11.152 2.621 1.00 0.00 C ATOM 631 O SER A 42 -4.202 -11.820 1.856 1.00 0.00 O ATOM 632 CB SER A 42 -6.666 -9.362 2.862 1.00 0.00 C ATOM 633 OG SER A 42 -7.117 -8.101 2.389 1.00 0.00 O ATOM 0 H SER A 42 -6.253 -10.065 0.398 1.00 0.00 H new ATOM 0 HA SER A 42 -4.567 -9.032 2.604 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.404 -10.129 2.626 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.570 -9.335 3.947 1.00 0.00 H new ATOM 0 HG SER A 42 -7.980 -7.886 2.802 1.00 0.00 H new ATOM 639 N ARG A 43 -5.323 -11.628 3.786 1.00 0.00 N ATOM 640 CA ARG A 43 -5.014 -12.998 4.198 1.00 0.00 C ATOM 641 C ARG A 43 -5.892 -14.018 3.464 1.00 0.00 C ATOM 642 O ARG A 43 -5.893 -15.204 3.794 1.00 0.00 O ATOM 643 CB ARG A 43 -5.147 -13.148 5.721 1.00 0.00 C ATOM 644 CG ARG A 43 -6.471 -12.660 6.297 1.00 0.00 C ATOM 645 CD ARG A 43 -7.570 -13.710 6.207 1.00 0.00 C ATOM 646 NE ARG A 43 -8.853 -13.184 6.661 1.00 0.00 N ATOM 647 CZ ARG A 43 -9.541 -13.679 7.690 1.00 0.00 C ATOM 648 NH1 ARG A 43 -9.078 -14.725 8.366 1.00 0.00 N ATOM 649 NH2 ARG A 43 -10.697 -13.124 8.033 1.00 0.00 N ATOM 0 H ARG A 43 -5.876 -11.095 4.457 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.979 -13.204 3.923 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.019 -14.199 5.981 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.335 -12.600 6.198 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.327 -12.378 7.340 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.786 -11.763 5.765 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.661 -14.055 5.177 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.297 -14.576 6.810 1.00 0.00 H new ATOM 0 HE ARG A 43 -9.248 -12.388 6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.192 -15.153 8.098 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.609 -15.099 9.152 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.054 -12.324 7.510 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.229 -13.498 8.819 1.00 0.00 H new ATOM 663 N ASN A 44 -6.624 -13.555 2.458 1.00 0.00 N ATOM 664 CA ASN A 44 -7.486 -14.430 1.670 1.00 0.00 C ATOM 665 C ASN A 44 -6.672 -15.123 0.586 1.00 0.00 C ATOM 666 O ASN A 44 -6.729 -14.748 -0.586 1.00 0.00 O ATOM 667 CB ASN A 44 -8.634 -13.641 1.025 1.00 0.00 C ATOM 668 CG ASN A 44 -9.517 -12.935 2.035 1.00 0.00 C ATOM 669 OD1 ASN A 44 -9.664 -13.382 3.172 1.00 0.00 O ATOM 670 ND2 ASN A 44 -10.115 -11.826 1.628 1.00 0.00 N ATOM 0 H ASN A 44 -6.638 -12.577 2.168 1.00 0.00 H new ATOM 0 HA ASN A 44 -7.913 -15.175 2.341 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -8.218 -12.904 0.338 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.245 -14.321 0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -10.722 -11.311 2.265 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -9.968 -11.487 0.677 1.00 0.00 H new ATOM 677 N LEU A 45 -5.896 -16.120 0.983 1.00 0.00 N ATOM 678 CA LEU A 45 -5.068 -16.860 0.043 1.00 0.00 C ATOM 679 C LEU A 45 -5.802 -18.094 -0.459 1.00 0.00 C ATOM 680 O LEU A 45 -5.845 -18.363 -1.657 1.00 0.00 O ATOM 681 CB LEU A 45 -3.747 -17.268 0.698 1.00 0.00 C ATOM 682 CG LEU A 45 -2.869 -16.106 1.174 1.00 0.00 C ATOM 683 CD1 LEU A 45 -1.600 -16.631 1.825 1.00 0.00 C ATOM 684 CD2 LEU A 45 -2.525 -15.182 0.014 1.00 0.00 C ATOM 0 H LEU A 45 -5.822 -16.435 1.950 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.853 -16.211 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.966 -17.910 1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.177 -17.866 -0.013 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.430 -15.535 1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.988 -15.793 2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.861 -17.252 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.040 -17.225 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.901 -14.364 0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.985 -15.742 -0.749 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.443 -14.778 -0.414 1.00 0.00 H new ATOM 696 N GLU A 46 -6.377 -18.840 0.467 1.00 0.00 N ATOM 697 CA GLU A 46 -7.124 -20.038 0.132 1.00 0.00 C ATOM 698 C GLU A 46 -8.606 -19.796 0.359 1.00 0.00 C ATOM 699 O GLU A 46 -9.043 -19.830 1.529 1.00 0.00 O ATOM 700 CB GLU A 46 -6.647 -21.220 0.975 1.00 0.00 C ATOM 701 CG GLU A 46 -5.173 -21.542 0.799 1.00 0.00 C ATOM 702 CD GLU A 46 -4.739 -22.720 1.639 1.00 0.00 C ATOM 703 OE1 GLU A 46 -5.002 -23.872 1.234 1.00 0.00 O ATOM 704 OE2 GLU A 46 -4.127 -22.506 2.705 1.00 0.00 O ATOM 0 H GLU A 46 -6.340 -18.634 1.465 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.956 -20.276 -0.918 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.840 -21.006 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.235 -22.100 0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.973 -21.754 -0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.578 -20.669 1.067 1.00 0.00 H new TER 711 GLU A 46