USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=7 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 Set 1.1: A 39 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 11 GLN : amide:sc= 0 K(o=-0.38,f=-2.2) USER MOD Set 2.2: A 38 MET CE :methyl 147:sc= -0.376 (180deg=-1.24!) USER MOD Single : A 1 GLY N :NH3+ 168:sc= -0.0512 (180deg=-0.296) USER MOD Single : A 2 SER OG : rot 86:sc= 1.34 USER MOD Single : A 17 SER OG : rot 74:sc= 1.21 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -1.73! K(o=-1.7!,f=-0.11) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.746 8.319 -3.513 1.00 0.00 N ATOM 2 CA GLY A 1 -18.823 7.025 -4.240 1.00 0.00 C ATOM 3 C GLY A 1 -19.564 5.977 -3.433 1.00 0.00 C ATOM 4 O GLY A 1 -20.331 6.318 -2.533 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.068 8.946 -3.991 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.684 8.767 -3.502 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.431 8.150 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.326 7.173 -5.196 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.816 6.670 -4.461 1.00 0.00 H new ATOM 10 N SER A 2 -19.356 4.701 -3.754 1.00 0.00 N ATOM 11 CA SER A 2 -19.939 3.618 -2.967 1.00 0.00 C ATOM 12 C SER A 2 -19.211 3.537 -1.632 1.00 0.00 C ATOM 13 O SER A 2 -19.796 3.705 -0.563 1.00 0.00 O ATOM 14 CB SER A 2 -19.811 2.291 -3.724 1.00 0.00 C ATOM 15 OG SER A 2 -19.478 2.514 -5.086 1.00 0.00 O ATOM 0 H SER A 2 -18.793 4.394 -4.547 1.00 0.00 H new ATOM 0 HA SER A 2 -20.998 3.813 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.046 1.673 -3.255 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.749 1.740 -3.661 1.00 0.00 H new ATOM 0 HG SER A 2 -18.506 2.597 -5.176 1.00 0.00 H new ATOM 21 N LEU A 3 -17.921 3.275 -1.728 1.00 0.00 N ATOM 22 CA LEU A 3 -17.012 3.352 -0.599 1.00 0.00 C ATOM 23 C LEU A 3 -15.646 3.761 -1.131 1.00 0.00 C ATOM 24 O LEU A 3 -14.696 4.002 -0.392 1.00 0.00 O ATOM 25 CB LEU A 3 -16.931 2.000 0.112 1.00 0.00 C ATOM 26 CG LEU A 3 -15.988 1.959 1.313 1.00 0.00 C ATOM 27 CD1 LEU A 3 -16.509 2.841 2.438 1.00 0.00 C ATOM 28 CD2 LEU A 3 -15.795 0.532 1.794 1.00 0.00 C ATOM 0 H LEU A 3 -17.470 3.000 -2.601 1.00 0.00 H new ATOM 0 HA LEU A 3 -17.367 4.084 0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.931 1.720 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.612 1.246 -0.608 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.019 2.347 0.999 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.822 2.797 3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.587 3.870 2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.492 2.489 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.120 0.525 2.650 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.758 0.114 2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.368 -0.068 0.990 1.00 0.00 H new ATOM 40 N ASP A 4 -15.601 3.868 -2.446 1.00 0.00 N ATOM 41 CA ASP A 4 -14.383 4.118 -3.197 1.00 0.00 C ATOM 42 C ASP A 4 -13.812 5.479 -2.863 1.00 0.00 C ATOM 43 O ASP A 4 -12.600 5.656 -2.823 1.00 0.00 O ATOM 44 CB ASP A 4 -14.703 4.055 -4.687 1.00 0.00 C ATOM 45 CG ASP A 4 -15.711 2.971 -5.004 1.00 0.00 C ATOM 46 OD1 ASP A 4 -16.923 3.203 -4.787 1.00 0.00 O ATOM 47 OD2 ASP A 4 -15.302 1.885 -5.453 1.00 0.00 O ATOM 0 H ASP A 4 -16.429 3.782 -3.036 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.643 3.362 -2.933 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.091 5.019 -5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.786 3.873 -5.248 1.00 0.00 H new ATOM 52 N GLU A 5 -14.698 6.432 -2.627 1.00 0.00 N ATOM 53 CA GLU A 5 -14.300 7.791 -2.292 1.00 0.00 C ATOM 54 C GLU A 5 -13.508 7.798 -0.990 1.00 0.00 C ATOM 55 O GLU A 5 -12.528 8.526 -0.844 1.00 0.00 O ATOM 56 CB GLU A 5 -15.541 8.672 -2.176 1.00 0.00 C ATOM 57 CG GLU A 5 -15.250 10.160 -2.184 1.00 0.00 C ATOM 58 CD GLU A 5 -16.519 10.982 -2.219 1.00 0.00 C ATOM 59 OE1 GLU A 5 -17.387 10.701 -3.071 1.00 0.00 O ATOM 60 OE2 GLU A 5 -16.655 11.916 -1.400 1.00 0.00 O ATOM 0 H GLU A 5 -15.707 6.288 -2.662 1.00 0.00 H new ATOM 0 HA GLU A 5 -13.661 8.188 -3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -16.215 8.441 -3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.066 8.421 -1.255 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.672 10.422 -1.298 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.635 10.405 -3.050 1.00 0.00 H new ATOM 67 N ASP A 6 -13.935 6.962 -0.055 1.00 0.00 N ATOM 68 CA ASP A 6 -13.222 6.777 1.199 1.00 0.00 C ATOM 69 C ASP A 6 -11.946 5.984 0.949 1.00 0.00 C ATOM 70 O ASP A 6 -10.885 6.288 1.500 1.00 0.00 O ATOM 71 CB ASP A 6 -14.101 6.028 2.202 1.00 0.00 C ATOM 72 CG ASP A 6 -15.402 6.747 2.498 1.00 0.00 C ATOM 73 OD1 ASP A 6 -16.311 6.730 1.637 1.00 0.00 O ATOM 74 OD2 ASP A 6 -15.528 7.326 3.600 1.00 0.00 O ATOM 0 H ASP A 6 -14.779 6.397 -0.143 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.971 7.755 1.609 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -14.321 5.034 1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -13.548 5.891 3.131 1.00 0.00 H new ATOM 79 N GLU A 7 -12.070 4.962 0.108 1.00 0.00 N ATOM 80 CA GLU A 7 -10.940 4.131 -0.292 1.00 0.00 C ATOM 81 C GLU A 7 -9.826 4.960 -0.917 1.00 0.00 C ATOM 82 O GLU A 7 -8.662 4.627 -0.775 1.00 0.00 O ATOM 83 CB GLU A 7 -11.394 3.057 -1.276 1.00 0.00 C ATOM 84 CG GLU A 7 -12.122 1.912 -0.611 1.00 0.00 C ATOM 85 CD GLU A 7 -11.200 0.776 -0.230 1.00 0.00 C ATOM 86 OE1 GLU A 7 -10.966 -0.118 -1.074 1.00 0.00 O ATOM 87 OE2 GLU A 7 -10.708 0.763 0.918 1.00 0.00 O ATOM 0 H GLU A 7 -12.956 4.687 -0.315 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.547 3.658 0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.046 3.510 -2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.525 2.668 -1.806 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.628 2.279 0.282 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.894 1.538 -1.284 1.00 0.00 H new ATOM 94 N GLU A 8 -10.193 6.037 -1.602 1.00 0.00 N ATOM 95 CA GLU A 8 -9.215 6.921 -2.231 1.00 0.00 C ATOM 96 C GLU A 8 -8.253 7.500 -1.205 1.00 0.00 C ATOM 97 O GLU A 8 -7.074 7.675 -1.493 1.00 0.00 O ATOM 98 CB GLU A 8 -9.916 8.056 -2.980 1.00 0.00 C ATOM 99 CG GLU A 8 -10.609 7.609 -4.256 1.00 0.00 C ATOM 100 CD GLU A 8 -9.642 6.998 -5.244 1.00 0.00 C ATOM 101 OE1 GLU A 8 -8.863 7.751 -5.866 1.00 0.00 O ATOM 102 OE2 GLU A 8 -9.645 5.759 -5.404 1.00 0.00 O ATOM 0 H GLU A 8 -11.163 6.321 -1.737 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.643 6.324 -2.942 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.651 8.516 -2.320 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.183 8.825 -3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.384 6.883 -4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.106 8.463 -4.716 1.00 0.00 H new ATOM 109 N ASP A 9 -8.749 7.779 -0.005 1.00 0.00 N ATOM 110 CA ASP A 9 -7.903 8.331 1.046 1.00 0.00 C ATOM 111 C ASP A 9 -7.071 7.231 1.688 1.00 0.00 C ATOM 112 O ASP A 9 -5.909 7.440 2.029 1.00 0.00 O ATOM 113 CB ASP A 9 -8.731 9.051 2.108 1.00 0.00 C ATOM 114 CG ASP A 9 -7.853 9.714 3.151 1.00 0.00 C ATOM 115 OD1 ASP A 9 -6.956 10.491 2.769 1.00 0.00 O ATOM 116 OD2 ASP A 9 -8.052 9.459 4.355 1.00 0.00 O ATOM 0 H ASP A 9 -9.723 7.634 0.263 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.236 9.061 0.587 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.360 9.803 1.631 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.398 8.339 2.594 1.00 0.00 H new ATOM 121 N LEU A 10 -7.664 6.052 1.839 1.00 0.00 N ATOM 122 CA LEU A 10 -6.932 4.893 2.338 1.00 0.00 C ATOM 123 C LEU A 10 -5.842 4.499 1.346 1.00 0.00 C ATOM 124 O LEU A 10 -4.696 4.249 1.718 1.00 0.00 O ATOM 125 CB LEU A 10 -7.878 3.724 2.571 1.00 0.00 C ATOM 126 CG LEU A 10 -8.968 3.972 3.607 1.00 0.00 C ATOM 127 CD1 LEU A 10 -9.733 2.694 3.851 1.00 0.00 C ATOM 128 CD2 LEU A 10 -8.363 4.495 4.900 1.00 0.00 C ATOM 0 H LEU A 10 -8.645 5.874 1.624 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.469 5.156 3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.351 3.465 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.292 2.859 2.882 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.657 4.728 3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.512 2.872 4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.188 2.359 2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.052 1.927 4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.155 4.667 5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.659 3.762 5.295 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.840 5.431 4.705 1.00 0.00 H new ATOM 140 N GLN A 11 -6.223 4.451 0.078 1.00 0.00 N ATOM 141 CA GLN A 11 -5.295 4.233 -1.017 1.00 0.00 C ATOM 142 C GLN A 11 -4.245 5.353 -1.055 1.00 0.00 C ATOM 143 O GLN A 11 -3.070 5.115 -1.348 1.00 0.00 O ATOM 144 CB GLN A 11 -6.096 4.161 -2.324 1.00 0.00 C ATOM 145 CG GLN A 11 -5.268 4.295 -3.581 1.00 0.00 C ATOM 146 CD GLN A 11 -4.244 3.184 -3.745 1.00 0.00 C ATOM 147 OE1 GLN A 11 -4.454 2.056 -3.297 1.00 0.00 O ATOM 148 NE2 GLN A 11 -3.136 3.493 -4.398 1.00 0.00 N ATOM 0 H GLN A 11 -7.192 4.563 -0.220 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.757 3.295 -0.879 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.629 3.210 -2.356 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.850 4.948 -2.316 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.931 4.300 -4.446 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.753 5.256 -3.569 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.001 4.439 -4.753 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.417 2.785 -4.546 1.00 0.00 H new ATOM 157 N ARG A 12 -4.674 6.569 -0.736 1.00 0.00 N ATOM 158 CA ARG A 12 -3.771 7.713 -0.650 1.00 0.00 C ATOM 159 C ARG A 12 -2.753 7.494 0.468 1.00 0.00 C ATOM 160 O ARG A 12 -1.571 7.762 0.291 1.00 0.00 O ATOM 161 CB ARG A 12 -4.577 9.003 -0.422 1.00 0.00 C ATOM 162 CG ARG A 12 -3.764 10.294 -0.465 1.00 0.00 C ATOM 163 CD ARG A 12 -3.105 10.602 0.871 1.00 0.00 C ATOM 164 NE ARG A 12 -4.087 10.748 1.948 1.00 0.00 N ATOM 165 CZ ARG A 12 -3.870 11.429 3.071 1.00 0.00 C ATOM 166 NH1 ARG A 12 -2.726 12.081 3.256 1.00 0.00 N ATOM 167 NH2 ARG A 12 -4.817 11.481 3.997 1.00 0.00 N ATOM 0 H ARG A 12 -5.649 6.790 -0.531 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.226 7.814 -1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.361 9.061 -1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.072 8.936 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.998 10.214 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.414 11.122 -0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.407 9.804 1.123 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.523 11.519 0.785 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.995 10.299 1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.006 12.062 2.534 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.569 12.600 4.120 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.704 11.001 3.846 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.658 12.001 4.860 1.00 0.00 H new ATOM 181 N ALA A 13 -3.222 7.000 1.612 1.00 0.00 N ATOM 182 CA ALA A 13 -2.344 6.671 2.732 1.00 0.00 C ATOM 183 C ALA A 13 -1.314 5.617 2.328 1.00 0.00 C ATOM 184 O ALA A 13 -0.168 5.655 2.776 1.00 0.00 O ATOM 185 CB ALA A 13 -3.161 6.190 3.926 1.00 0.00 C ATOM 0 H ALA A 13 -4.210 6.818 1.788 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.807 7.575 3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.491 5.949 4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.850 6.976 4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.726 5.301 3.646 1.00 0.00 H new ATOM 191 N LEU A 14 -1.724 4.682 1.477 1.00 0.00 N ATOM 192 CA LEU A 14 -0.807 3.681 0.945 1.00 0.00 C ATOM 193 C LEU A 14 0.263 4.345 0.076 1.00 0.00 C ATOM 194 O LEU A 14 1.463 4.137 0.281 1.00 0.00 O ATOM 195 CB LEU A 14 -1.569 2.629 0.134 1.00 0.00 C ATOM 196 CG LEU A 14 -2.520 1.746 0.947 1.00 0.00 C ATOM 197 CD1 LEU A 14 -3.349 0.866 0.025 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.737 0.890 1.933 1.00 0.00 C ATOM 0 H LEU A 14 -2.684 4.597 1.142 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.318 3.185 1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.143 3.136 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.846 1.989 -0.371 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.196 2.392 1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.019 0.245 0.620 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.936 1.493 -0.646 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.687 0.228 -0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.427 0.268 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.040 0.253 1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.182 1.535 2.614 1.00 0.00 H new ATOM 210 N ALA A 15 -0.177 5.161 -0.877 1.00 0.00 N ATOM 211 CA ALA A 15 0.741 5.908 -1.730 1.00 0.00 C ATOM 212 C ALA A 15 1.635 6.806 -0.879 1.00 0.00 C ATOM 213 O ALA A 15 2.823 6.958 -1.150 1.00 0.00 O ATOM 214 CB ALA A 15 -0.034 6.735 -2.744 1.00 0.00 C ATOM 0 H ALA A 15 -1.164 5.322 -1.078 1.00 0.00 H new ATOM 0 HA ALA A 15 1.371 5.202 -2.271 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.664 7.287 -3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.639 6.075 -3.366 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.684 7.437 -2.221 1.00 0.00 H new ATOM 220 N LEU A 16 1.037 7.380 0.157 1.00 0.00 N ATOM 221 CA LEU A 16 1.749 8.186 1.136 1.00 0.00 C ATOM 222 C LEU A 16 2.877 7.371 1.760 1.00 0.00 C ATOM 223 O LEU A 16 4.028 7.793 1.760 1.00 0.00 O ATOM 224 CB LEU A 16 0.744 8.665 2.196 1.00 0.00 C ATOM 225 CG LEU A 16 1.255 9.608 3.288 1.00 0.00 C ATOM 226 CD1 LEU A 16 0.075 10.354 3.885 1.00 0.00 C ATOM 227 CD2 LEU A 16 1.987 8.842 4.381 1.00 0.00 C ATOM 0 H LEU A 16 0.037 7.298 0.341 1.00 0.00 H new ATOM 0 HA LEU A 16 2.201 9.056 0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.076 9.164 1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.325 7.784 2.683 1.00 0.00 H new ATOM 0 HG LEU A 16 1.960 10.310 2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.428 11.029 4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.424 10.929 3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.628 9.640 4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.338 9.539 5.142 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.309 8.120 4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.839 8.317 3.949 1.00 0.00 H new ATOM 239 N SER A 17 2.542 6.182 2.248 1.00 0.00 N ATOM 240 CA SER A 17 3.521 5.304 2.884 1.00 0.00 C ATOM 241 C SER A 17 4.621 4.898 1.900 1.00 0.00 C ATOM 242 O SER A 17 5.730 4.550 2.297 1.00 0.00 O ATOM 243 CB SER A 17 2.824 4.056 3.424 1.00 0.00 C ATOM 244 OG SER A 17 1.735 4.400 4.265 1.00 0.00 O ATOM 0 H SER A 17 1.596 5.801 2.216 1.00 0.00 H new ATOM 0 HA SER A 17 3.984 5.850 3.706 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.467 3.447 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.539 3.449 3.980 1.00 0.00 H new ATOM 0 HG SER A 17 0.988 4.722 3.718 1.00 0.00 H new ATOM 250 N ARG A 18 4.302 4.953 0.616 1.00 0.00 N ATOM 251 CA ARG A 18 5.238 4.573 -0.430 1.00 0.00 C ATOM 252 C ARG A 18 6.163 5.740 -0.791 1.00 0.00 C ATOM 253 O ARG A 18 7.324 5.533 -1.151 1.00 0.00 O ATOM 254 CB ARG A 18 4.454 4.073 -1.654 1.00 0.00 C ATOM 255 CG ARG A 18 4.947 4.612 -2.987 1.00 0.00 C ATOM 256 CD ARG A 18 4.077 4.123 -4.136 1.00 0.00 C ATOM 257 NE ARG A 18 4.511 4.656 -5.427 1.00 0.00 N ATOM 258 CZ ARG A 18 3.804 4.559 -6.552 1.00 0.00 C ATOM 259 NH1 ARG A 18 2.611 3.970 -6.553 1.00 0.00 N ATOM 260 NH2 ARG A 18 4.287 5.049 -7.687 1.00 0.00 N ATOM 0 H ARG A 18 3.393 5.260 0.271 1.00 0.00 H new ATOM 0 HA ARG A 18 5.875 3.766 -0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.500 2.984 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.405 4.345 -1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.945 5.702 -2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.978 4.299 -3.150 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.101 3.034 -4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.042 4.414 -3.955 1.00 0.00 H new ATOM 0 HE ARG A 18 5.412 5.132 -5.469 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.230 3.588 -5.687 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.077 3.901 -7.419 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.201 5.501 -7.699 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.744 4.974 -8.547 1.00 0.00 H new ATOM 274 N GLN A 19 5.654 6.960 -0.665 1.00 0.00 N ATOM 275 CA GLN A 19 6.420 8.149 -1.026 1.00 0.00 C ATOM 276 C GLN A 19 7.164 8.683 0.190 1.00 0.00 C ATOM 277 O GLN A 19 8.077 9.501 0.060 1.00 0.00 O ATOM 278 CB GLN A 19 5.509 9.232 -1.613 1.00 0.00 C ATOM 279 CG GLN A 19 4.494 9.782 -0.625 1.00 0.00 C ATOM 280 CD GLN A 19 3.623 10.867 -1.222 1.00 0.00 C ATOM 281 OE1 GLN A 19 3.348 10.871 -2.418 1.00 0.00 O ATOM 282 NE2 GLN A 19 3.185 11.800 -0.391 1.00 0.00 N ATOM 0 H GLN A 19 4.715 7.153 -0.316 1.00 0.00 H new ATOM 0 HA GLN A 19 7.146 7.869 -1.789 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.126 10.052 -1.980 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.980 8.821 -2.473 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.861 8.968 -0.270 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.018 10.180 0.244 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.436 11.762 0.597 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.597 12.557 -0.739 1.00 0.00 H new ATOM 291 N GLU A 20 6.748 8.224 1.370 1.00 0.00 N ATOM 292 CA GLU A 20 7.445 8.518 2.615 1.00 0.00 C ATOM 293 C GLU A 20 8.938 8.276 2.453 1.00 0.00 C ATOM 294 O GLU A 20 9.739 9.209 2.476 1.00 0.00 O ATOM 295 CB GLU A 20 6.901 7.633 3.743 1.00 0.00 C ATOM 296 CG GLU A 20 5.585 8.110 4.331 1.00 0.00 C ATOM 297 CD GLU A 20 5.697 9.477 4.967 1.00 0.00 C ATOM 298 OE1 GLU A 20 6.292 9.578 6.059 1.00 0.00 O ATOM 299 OE2 GLU A 20 5.200 10.456 4.373 1.00 0.00 O ATOM 0 H GLU A 20 5.920 7.640 1.486 1.00 0.00 H new ATOM 0 HA GLU A 20 7.279 9.565 2.867 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.770 6.620 3.363 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.644 7.581 4.539 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.829 8.139 3.546 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.243 7.393 5.077 1.00 0.00 H new ATOM 306 N ILE A 21 9.292 7.018 2.253 1.00 0.00 N ATOM 307 CA ILE A 21 10.680 6.626 2.057 1.00 0.00 C ATOM 308 C ILE A 21 10.761 5.594 0.943 1.00 0.00 C ATOM 309 O ILE A 21 10.534 4.403 1.171 1.00 0.00 O ATOM 310 CB ILE A 21 11.307 6.029 3.343 1.00 0.00 C ATOM 311 CG1 ILE A 21 11.263 7.034 4.497 1.00 0.00 C ATOM 312 CG2 ILE A 21 12.743 5.588 3.082 1.00 0.00 C ATOM 313 CD1 ILE A 21 12.139 8.244 4.275 1.00 0.00 C ATOM 0 H ILE A 21 8.630 6.242 2.222 1.00 0.00 H new ATOM 0 HA ILE A 21 11.240 7.524 1.795 1.00 0.00 H new ATOM 0 HB ILE A 21 10.718 5.158 3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.234 7.362 4.644 1.00 0.00 H new ATOM 0 HG13 ILE A 21 11.572 6.535 5.415 1.00 0.00 H new ATOM 0 HG21 ILE A 21 13.167 5.171 3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 21 12.754 4.830 2.298 1.00 0.00 H new ATOM 0 HG23 ILE A 21 13.335 6.446 2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 21 12.059 8.913 5.132 1.00 0.00 H new ATOM 0 HD12 ILE A 21 13.175 7.927 4.158 1.00 0.00 H new ATOM 0 HD13 ILE A 21 11.816 8.767 3.375 1.00 0.00 H new ATOM 325 N ASP A 22 11.046 6.061 -0.268 1.00 0.00 N ATOM 326 CA ASP A 22 11.180 5.175 -1.418 1.00 0.00 C ATOM 327 C ASP A 22 12.326 4.204 -1.203 1.00 0.00 C ATOM 328 O ASP A 22 12.099 3.000 -1.101 1.00 0.00 O ATOM 329 CB ASP A 22 11.410 5.978 -2.701 1.00 0.00 C ATOM 330 CG ASP A 22 11.530 5.089 -3.924 1.00 0.00 C ATOM 331 OD1 ASP A 22 10.505 4.520 -4.350 1.00 0.00 O ATOM 332 OD2 ASP A 22 12.648 4.957 -4.469 1.00 0.00 O ATOM 0 H ASP A 22 11.189 7.049 -0.478 1.00 0.00 H new ATOM 0 HA ASP A 22 10.252 4.613 -1.523 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.585 6.677 -2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.317 6.573 -2.597 1.00 0.00 H new ATOM 337 N MET A 23 13.541 4.759 -1.121 1.00 0.00 N ATOM 338 CA MET A 23 14.777 4.004 -0.879 1.00 0.00 C ATOM 339 C MET A 23 14.759 2.638 -1.565 1.00 0.00 C ATOM 340 O MET A 23 14.397 1.621 -0.963 1.00 0.00 O ATOM 341 CB MET A 23 15.028 3.855 0.620 1.00 0.00 C ATOM 342 CG MET A 23 16.445 3.429 0.948 1.00 0.00 C ATOM 343 SD MET A 23 17.668 4.585 0.306 1.00 0.00 S ATOM 344 CE MET A 23 19.187 3.770 0.795 1.00 0.00 C ATOM 0 H MET A 23 13.696 5.762 -1.223 1.00 0.00 H new ATOM 0 HA MET A 23 15.598 4.572 -1.317 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.817 4.804 1.113 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.332 3.122 1.028 1.00 0.00 H new ATOM 0 HG2 MET A 23 16.557 3.347 2.029 1.00 0.00 H new ATOM 0 HG3 MET A 23 16.630 2.438 0.532 1.00 0.00 H new ATOM 0 HE1 MET A 23 20.040 4.364 0.468 1.00 0.00 H new ATOM 0 HE2 MET A 23 19.211 3.666 1.880 1.00 0.00 H new ATOM 0 HE3 MET A 23 19.235 2.783 0.335 1.00 0.00 H new ATOM 354 N GLU A 24 15.180 2.632 -2.818 1.00 0.00 N ATOM 355 CA GLU A 24 15.038 1.474 -3.699 1.00 0.00 C ATOM 356 C GLU A 24 16.023 0.339 -3.386 1.00 0.00 C ATOM 357 O GLU A 24 16.710 -0.158 -4.277 1.00 0.00 O ATOM 358 CB GLU A 24 15.204 1.936 -5.148 1.00 0.00 C ATOM 359 CG GLU A 24 16.461 2.760 -5.381 1.00 0.00 C ATOM 360 CD GLU A 24 16.440 3.491 -6.705 1.00 0.00 C ATOM 361 OE1 GLU A 24 15.854 4.590 -6.766 1.00 0.00 O ATOM 362 OE2 GLU A 24 17.004 2.976 -7.689 1.00 0.00 O ATOM 0 H GLU A 24 15.633 3.432 -3.260 1.00 0.00 H new ATOM 0 HA GLU A 24 14.044 1.058 -3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.226 1.062 -5.799 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.334 2.526 -5.435 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.572 3.483 -4.573 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.332 2.105 -5.345 1.00 0.00 H new ATOM 369 N ASP A 25 16.087 -0.085 -2.133 1.00 0.00 N ATOM 370 CA ASP A 25 16.871 -1.261 -1.780 1.00 0.00 C ATOM 371 C ASP A 25 16.067 -2.203 -0.879 1.00 0.00 C ATOM 372 O ASP A 25 15.672 -3.279 -1.314 1.00 0.00 O ATOM 373 CB ASP A 25 18.227 -0.879 -1.148 1.00 0.00 C ATOM 374 CG ASP A 25 18.134 -0.168 0.191 1.00 0.00 C ATOM 375 OD1 ASP A 25 17.092 0.460 0.475 1.00 0.00 O ATOM 376 OD2 ASP A 25 19.105 -0.250 0.970 1.00 0.00 O ATOM 0 H ASP A 25 15.611 0.362 -1.349 1.00 0.00 H new ATOM 0 HA ASP A 25 17.097 -1.797 -2.702 1.00 0.00 H new ATOM 0 HB2 ASP A 25 18.820 -1.785 -1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 25 18.768 -0.239 -1.845 1.00 0.00 H new ATOM 381 N GLU A 26 15.800 -1.792 0.352 1.00 0.00 N ATOM 382 CA GLU A 26 15.025 -2.608 1.277 1.00 0.00 C ATOM 383 C GLU A 26 13.736 -1.902 1.677 1.00 0.00 C ATOM 384 O GLU A 26 12.720 -2.548 1.919 1.00 0.00 O ATOM 385 CB GLU A 26 15.851 -2.962 2.515 1.00 0.00 C ATOM 386 CG GLU A 26 16.967 -3.960 2.233 1.00 0.00 C ATOM 387 CD GLU A 26 16.448 -5.297 1.732 1.00 0.00 C ATOM 388 OE1 GLU A 26 16.057 -6.141 2.566 1.00 0.00 O ATOM 389 OE2 GLU A 26 16.442 -5.519 0.506 1.00 0.00 O ATOM 0 H GLU A 26 16.108 -0.898 0.734 1.00 0.00 H new ATOM 0 HA GLU A 26 14.761 -3.534 0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 26 16.284 -2.050 2.926 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.190 -3.373 3.278 1.00 0.00 H new ATOM 0 HG2 GLU A 26 17.647 -3.539 1.492 1.00 0.00 H new ATOM 0 HG3 GLU A 26 17.546 -4.118 3.143 1.00 0.00 H new ATOM 396 N GLU A 27 13.771 -0.575 1.732 1.00 0.00 N ATOM 397 CA GLU A 27 12.559 0.196 1.981 1.00 0.00 C ATOM 398 C GLU A 27 11.562 -0.027 0.855 1.00 0.00 C ATOM 399 O GLU A 27 10.355 -0.091 1.082 1.00 0.00 O ATOM 400 CB GLU A 27 12.879 1.682 2.107 1.00 0.00 C ATOM 401 CG GLU A 27 13.593 2.043 3.395 1.00 0.00 C ATOM 402 CD GLU A 27 12.691 1.941 4.607 1.00 0.00 C ATOM 403 OE1 GLU A 27 11.915 2.890 4.855 1.00 0.00 O ATOM 404 OE2 GLU A 27 12.750 0.920 5.321 1.00 0.00 O ATOM 0 H GLU A 27 14.615 -0.016 1.609 1.00 0.00 H new ATOM 0 HA GLU A 27 12.122 -0.143 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.497 1.985 1.262 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.952 2.251 2.044 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.451 1.384 3.528 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.981 3.059 3.319 1.00 0.00 H new ATOM 411 N ALA A 28 12.089 -0.169 -0.358 1.00 0.00 N ATOM 412 CA ALA A 28 11.273 -0.453 -1.534 1.00 0.00 C ATOM 413 C ALA A 28 10.496 -1.751 -1.362 1.00 0.00 C ATOM 414 O ALA A 28 9.396 -1.902 -1.886 1.00 0.00 O ATOM 415 CB ALA A 28 12.150 -0.526 -2.776 1.00 0.00 C ATOM 0 H ALA A 28 13.087 -0.091 -0.553 1.00 0.00 H new ATOM 0 HA ALA A 28 10.555 0.358 -1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.530 -0.738 -3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.660 0.427 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.888 -1.319 -2.654 1.00 0.00 H new ATOM 421 N ASP A 29 11.071 -2.680 -0.608 1.00 0.00 N ATOM 422 CA ASP A 29 10.427 -3.960 -0.334 1.00 0.00 C ATOM 423 C ASP A 29 9.143 -3.734 0.461 1.00 0.00 C ATOM 424 O ASP A 29 8.099 -4.326 0.178 1.00 0.00 O ATOM 425 CB ASP A 29 11.379 -4.868 0.449 1.00 0.00 C ATOM 426 CG ASP A 29 10.906 -6.307 0.515 1.00 0.00 C ATOM 427 OD1 ASP A 29 10.019 -6.616 1.331 1.00 0.00 O ATOM 428 OD2 ASP A 29 11.435 -7.142 -0.251 1.00 0.00 O ATOM 0 H ASP A 29 11.987 -2.570 -0.173 1.00 0.00 H new ATOM 0 HA ASP A 29 10.178 -4.444 -1.279 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.365 -4.837 -0.014 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.490 -4.481 1.462 1.00 0.00 H new ATOM 433 N LEU A 30 9.229 -2.833 1.435 1.00 0.00 N ATOM 434 CA LEU A 30 8.083 -2.470 2.258 1.00 0.00 C ATOM 435 C LEU A 30 7.065 -1.682 1.441 1.00 0.00 C ATOM 436 O LEU A 30 5.856 -1.837 1.613 1.00 0.00 O ATOM 437 CB LEU A 30 8.523 -1.646 3.476 1.00 0.00 C ATOM 438 CG LEU A 30 9.164 -2.429 4.632 1.00 0.00 C ATOM 439 CD1 LEU A 30 10.462 -3.097 4.201 1.00 0.00 C ATOM 440 CD2 LEU A 30 9.415 -1.509 5.816 1.00 0.00 C ATOM 0 H LEU A 30 10.088 -2.338 1.674 1.00 0.00 H new ATOM 0 HA LEU A 30 7.619 -3.391 2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.233 -0.890 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.653 -1.116 3.863 1.00 0.00 H new ATOM 0 HG LEU A 30 8.468 -3.213 4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.888 -3.642 5.043 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.261 -3.791 3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.168 -2.337 3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.869 -2.077 6.628 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.086 -0.704 5.516 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.469 -1.085 6.154 1.00 0.00 H new ATOM 452 N ARG A 31 7.555 -0.838 0.542 1.00 0.00 N ATOM 453 CA ARG A 31 6.678 -0.056 -0.323 1.00 0.00 C ATOM 454 C ARG A 31 5.956 -0.988 -1.291 1.00 0.00 C ATOM 455 O ARG A 31 4.799 -0.764 -1.648 1.00 0.00 O ATOM 456 CB ARG A 31 7.474 1.008 -1.087 1.00 0.00 C ATOM 457 CG ARG A 31 8.429 1.799 -0.204 1.00 0.00 C ATOM 458 CD ARG A 31 7.725 2.378 1.010 1.00 0.00 C ATOM 459 NE ARG A 31 8.660 2.669 2.099 1.00 0.00 N ATOM 460 CZ ARG A 31 8.326 2.646 3.390 1.00 0.00 C ATOM 461 NH1 ARG A 31 7.065 2.443 3.743 1.00 0.00 N ATOM 462 NH2 ARG A 31 9.246 2.848 4.328 1.00 0.00 N ATOM 0 H ARG A 31 8.551 -0.677 0.392 1.00 0.00 H new ATOM 0 HA ARG A 31 5.941 0.460 0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.042 0.525 -1.882 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.778 1.697 -1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.243 1.152 0.122 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.876 2.606 -0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.204 3.292 0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.968 1.676 1.360 1.00 0.00 H new ATOM 0 HE ARG A 31 9.623 2.903 1.856 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.351 2.305 3.028 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.808 2.425 4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.215 3.022 4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.983 2.829 5.313 1.00 0.00 H new ATOM 476 N ARG A 32 6.646 -2.052 -1.687 1.00 0.00 N ATOM 477 CA ARG A 32 6.059 -3.095 -2.514 1.00 0.00 C ATOM 478 C ARG A 32 4.953 -3.814 -1.740 1.00 0.00 C ATOM 479 O ARG A 32 3.953 -4.238 -2.316 1.00 0.00 O ATOM 480 CB ARG A 32 7.137 -4.093 -2.941 1.00 0.00 C ATOM 481 CG ARG A 32 6.682 -5.092 -3.990 1.00 0.00 C ATOM 482 CD ARG A 32 7.695 -6.213 -4.160 1.00 0.00 C ATOM 483 NE ARG A 32 7.784 -7.046 -2.962 1.00 0.00 N ATOM 484 CZ ARG A 32 8.909 -7.275 -2.285 1.00 0.00 C ATOM 485 NH1 ARG A 32 10.065 -6.772 -2.707 1.00 0.00 N ATOM 486 NH2 ARG A 32 8.880 -8.016 -1.185 1.00 0.00 N ATOM 0 H ARG A 32 7.623 -2.214 -1.444 1.00 0.00 H new ATOM 0 HA ARG A 32 5.627 -2.640 -3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.994 -3.541 -3.329 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.480 -4.638 -2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.718 -5.511 -3.703 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.537 -4.582 -4.942 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.415 -6.831 -5.013 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.674 -5.788 -4.382 1.00 0.00 H new ATOM 0 HE ARG A 32 6.927 -7.482 -2.621 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.096 -6.206 -3.555 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.921 -6.952 -2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.998 -8.410 -0.858 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.740 -8.192 -0.666 1.00 0.00 H new ATOM 500 N ALA A 33 5.142 -3.933 -0.426 1.00 0.00 N ATOM 501 CA ALA A 33 4.140 -4.532 0.451 1.00 0.00 C ATOM 502 C ALA A 33 2.899 -3.648 0.536 1.00 0.00 C ATOM 503 O ALA A 33 1.787 -4.136 0.738 1.00 0.00 O ATOM 504 CB ALA A 33 4.718 -4.769 1.839 1.00 0.00 C ATOM 0 H ALA A 33 5.985 -3.620 0.055 1.00 0.00 H new ATOM 0 HA ALA A 33 3.849 -5.493 0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.957 -5.216 2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.572 -5.442 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.039 -3.819 2.266 1.00 0.00 H new ATOM 510 N ILE A 34 3.099 -2.344 0.376 1.00 0.00 N ATOM 511 CA ILE A 34 1.989 -1.402 0.320 1.00 0.00 C ATOM 512 C ILE A 34 1.186 -1.638 -0.956 1.00 0.00 C ATOM 513 O ILE A 34 -0.047 -1.630 -0.947 1.00 0.00 O ATOM 514 CB ILE A 34 2.485 0.071 0.391 1.00 0.00 C ATOM 515 CG1 ILE A 34 2.502 0.572 1.840 1.00 0.00 C ATOM 516 CG2 ILE A 34 1.630 0.993 -0.470 1.00 0.00 C ATOM 517 CD1 ILE A 34 3.454 -0.174 2.748 1.00 0.00 C ATOM 0 H ILE A 34 4.020 -1.916 0.283 1.00 0.00 H new ATOM 0 HA ILE A 34 1.350 -1.570 1.187 1.00 0.00 H new ATOM 0 HB ILE A 34 3.502 0.089 -0.001 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.769 1.629 1.843 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.495 0.497 2.249 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.006 2.013 -0.395 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.674 0.665 -1.509 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.597 0.961 -0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.402 0.245 3.753 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.176 -1.228 2.780 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.471 -0.078 2.367 1.00 0.00 H new ATOM 529 N GLN A 35 1.901 -1.884 -2.047 1.00 0.00 N ATOM 530 CA GLN A 35 1.266 -2.181 -3.327 1.00 0.00 C ATOM 531 C GLN A 35 0.690 -3.595 -3.322 1.00 0.00 C ATOM 532 O GLN A 35 -0.156 -3.940 -4.143 1.00 0.00 O ATOM 533 CB GLN A 35 2.252 -2.005 -4.481 1.00 0.00 C ATOM 534 CG GLN A 35 2.746 -0.576 -4.644 1.00 0.00 C ATOM 535 CD GLN A 35 3.484 -0.362 -5.951 1.00 0.00 C ATOM 536 OE1 GLN A 35 4.389 0.465 -6.039 1.00 0.00 O ATOM 537 NE2 GLN A 35 3.098 -1.107 -6.979 1.00 0.00 N ATOM 0 H GLN A 35 2.921 -1.884 -2.072 1.00 0.00 H new ATOM 0 HA GLN A 35 0.449 -1.475 -3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.108 -2.661 -4.321 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.775 -2.324 -5.408 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.897 0.106 -4.594 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.406 -0.326 -3.813 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.342 -1.782 -6.864 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.557 -1.004 -7.884 1.00 0.00 H new ATOM 546 N LEU A 36 1.162 -4.404 -2.386 1.00 0.00 N ATOM 547 CA LEU A 36 0.657 -5.753 -2.196 1.00 0.00 C ATOM 548 C LEU A 36 -0.742 -5.689 -1.582 1.00 0.00 C ATOM 549 O LEU A 36 -1.655 -6.391 -2.015 1.00 0.00 O ATOM 550 CB LEU A 36 1.657 -6.538 -1.316 1.00 0.00 C ATOM 551 CG LEU A 36 1.243 -7.938 -0.838 1.00 0.00 C ATOM 552 CD1 LEU A 36 0.300 -7.834 0.349 1.00 0.00 C ATOM 553 CD2 LEU A 36 0.623 -8.749 -1.969 1.00 0.00 C ATOM 0 H LEU A 36 1.905 -4.143 -1.738 1.00 0.00 H new ATOM 0 HA LEU A 36 0.567 -6.277 -3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.589 -6.636 -1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.874 -5.934 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 36 2.140 -8.467 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.015 -8.834 0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.799 -7.313 1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.592 -7.280 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.341 -9.734 -1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.263 -8.235 -2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.346 -8.859 -2.777 1.00 0.00 H new ATOM 565 N SER A 37 -0.902 -4.842 -0.572 1.00 0.00 N ATOM 566 CA SER A 37 -2.206 -4.602 0.037 1.00 0.00 C ATOM 567 C SER A 37 -3.247 -4.198 -1.015 1.00 0.00 C ATOM 568 O SER A 37 -4.400 -4.633 -0.966 1.00 0.00 O ATOM 569 CB SER A 37 -2.087 -3.509 1.101 1.00 0.00 C ATOM 570 OG SER A 37 -1.106 -3.849 2.070 1.00 0.00 O ATOM 0 H SER A 37 -0.140 -4.307 -0.155 1.00 0.00 H new ATOM 0 HA SER A 37 -2.540 -5.530 0.502 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.824 -2.563 0.628 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.051 -3.364 1.589 1.00 0.00 H new ATOM 0 HG SER A 37 -1.046 -3.135 2.739 1.00 0.00 H new ATOM 576 N MET A 38 -2.829 -3.365 -1.964 1.00 0.00 N ATOM 577 CA MET A 38 -3.712 -2.910 -3.035 1.00 0.00 C ATOM 578 C MET A 38 -3.396 -3.616 -4.356 1.00 0.00 C ATOM 579 O MET A 38 -3.468 -3.012 -5.426 1.00 0.00 O ATOM 580 CB MET A 38 -3.629 -1.378 -3.183 1.00 0.00 C ATOM 581 CG MET A 38 -2.215 -0.812 -3.272 1.00 0.00 C ATOM 582 SD MET A 38 -1.511 -0.878 -4.934 1.00 0.00 S ATOM 583 CE MET A 38 -2.690 0.125 -5.842 1.00 0.00 C ATOM 0 H MET A 38 -1.882 -2.990 -2.013 1.00 0.00 H new ATOM 0 HA MET A 38 -4.736 -3.172 -2.768 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.178 -1.085 -4.078 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.135 -0.919 -2.334 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.225 0.224 -2.932 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.568 -1.365 -2.591 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.174 0.660 -6.639 1.00 0.00 H new ATOM 0 HE2 MET A 38 -3.458 -0.517 -6.274 1.00 0.00 H new ATOM 0 HE3 MET A 38 -3.155 0.842 -5.165 1.00 0.00 H new ATOM 593 N GLN A 39 -3.065 -4.904 -4.275 1.00 0.00 N ATOM 594 CA GLN A 39 -2.657 -5.669 -5.453 1.00 0.00 C ATOM 595 C GLN A 39 -3.759 -5.724 -6.514 1.00 0.00 C ATOM 596 O GLN A 39 -4.719 -6.493 -6.414 1.00 0.00 O ATOM 597 CB GLN A 39 -2.220 -7.092 -5.071 1.00 0.00 C ATOM 598 CG GLN A 39 -3.283 -7.905 -4.345 1.00 0.00 C ATOM 599 CD GLN A 39 -2.890 -9.360 -4.167 1.00 0.00 C ATOM 600 OE1 GLN A 39 -2.289 -9.732 -3.164 1.00 0.00 O ATOM 601 NE2 GLN A 39 -3.223 -10.190 -5.144 1.00 0.00 N ATOM 0 H GLN A 39 -3.071 -5.440 -3.407 1.00 0.00 H new ATOM 0 HA GLN A 39 -1.804 -5.145 -5.884 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.929 -7.624 -5.976 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.334 -7.029 -4.439 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.469 -7.461 -3.367 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.218 -7.851 -4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.723 -9.841 -5.962 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.980 -11.178 -5.079 1.00 0.00 H new ATOM 610 N GLY A 40 -3.614 -4.891 -7.526 1.00 0.00 N ATOM 611 CA GLY A 40 -4.501 -4.950 -8.666 1.00 0.00 C ATOM 612 C GLY A 40 -3.899 -5.782 -9.768 1.00 0.00 C ATOM 613 O GLY A 40 -4.604 -6.467 -10.507 1.00 0.00 O ATOM 0 H GLY A 40 -2.894 -4.170 -7.580 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.459 -5.374 -8.366 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.699 -3.942 -9.031 1.00 0.00 H new ATOM 617 N SER A 41 -2.582 -5.728 -9.866 1.00 0.00 N ATOM 618 CA SER A 41 -1.856 -6.515 -10.840 1.00 0.00 C ATOM 619 C SER A 41 -1.289 -7.770 -10.185 1.00 0.00 C ATOM 620 O SER A 41 -0.355 -7.700 -9.390 1.00 0.00 O ATOM 621 CB SER A 41 -0.732 -5.676 -11.444 1.00 0.00 C ATOM 622 OG SER A 41 -1.228 -4.428 -11.902 1.00 0.00 O ATOM 0 H SER A 41 -1.992 -5.141 -9.276 1.00 0.00 H new ATOM 0 HA SER A 41 -2.537 -6.819 -11.635 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.047 -5.512 -10.699 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.273 -6.216 -12.272 1.00 0.00 H new ATOM 0 HG SER A 41 -0.493 -3.904 -12.284 1.00 0.00 H new ATOM 628 N SER A 42 -1.871 -8.915 -10.504 1.00 0.00 N ATOM 629 CA SER A 42 -1.414 -10.180 -9.953 1.00 0.00 C ATOM 630 C SER A 42 -0.762 -11.013 -11.052 1.00 0.00 C ATOM 631 O SER A 42 -0.965 -12.226 -11.146 1.00 0.00 O ATOM 632 CB SER A 42 -2.593 -10.929 -9.328 1.00 0.00 C ATOM 633 OG SER A 42 -3.265 -10.110 -8.384 1.00 0.00 O ATOM 0 H SER A 42 -2.662 -8.994 -11.143 1.00 0.00 H new ATOM 0 HA SER A 42 -0.674 -9.994 -9.175 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.288 -11.238 -10.108 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.236 -11.836 -8.841 1.00 0.00 H new ATOM 0 HG SER A 42 -4.016 -10.606 -7.997 1.00 0.00 H new ATOM 639 N ARG A 43 0.031 -10.342 -11.879 1.00 0.00 N ATOM 640 CA ARG A 43 0.649 -10.968 -13.036 1.00 0.00 C ATOM 641 C ARG A 43 1.980 -11.595 -12.647 1.00 0.00 C ATOM 642 O ARG A 43 2.312 -12.694 -13.082 1.00 0.00 O ATOM 643 CB ARG A 43 0.875 -9.925 -14.127 1.00 0.00 C ATOM 644 CG ARG A 43 1.186 -10.513 -15.491 1.00 0.00 C ATOM 645 CD ARG A 43 1.702 -9.445 -16.443 1.00 0.00 C ATOM 646 NE ARG A 43 0.930 -8.205 -16.352 1.00 0.00 N ATOM 647 CZ ARG A 43 1.478 -7.003 -16.174 1.00 0.00 C ATOM 648 NH1 ARG A 43 2.796 -6.873 -16.094 1.00 0.00 N ATOM 649 NH2 ARG A 43 0.711 -5.924 -16.082 1.00 0.00 N ATOM 0 H ARG A 43 0.261 -9.355 -11.766 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.015 -11.748 -13.410 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.014 -9.300 -14.207 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.697 -9.274 -13.828 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.930 -11.303 -15.389 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.288 -10.972 -15.906 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.749 -9.237 -16.220 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.662 -9.822 -17.465 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.085 -8.264 -16.429 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.395 -7.695 -16.169 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.210 -5.951 -15.958 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.303 -6.012 -16.147 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.136 -5.007 -15.946 1.00 0.00 H new ATOM 663 N ASN A 44 2.742 -10.878 -11.831 1.00 0.00 N ATOM 664 CA ASN A 44 4.037 -11.362 -11.370 1.00 0.00 C ATOM 665 C ASN A 44 3.998 -11.583 -9.862 1.00 0.00 C ATOM 666 O ASN A 44 4.746 -10.958 -9.110 1.00 0.00 O ATOM 667 CB ASN A 44 5.148 -10.359 -11.722 1.00 0.00 C ATOM 668 CG ASN A 44 5.233 -10.056 -13.210 1.00 0.00 C ATOM 669 OD1 ASN A 44 4.913 -10.893 -14.056 1.00 0.00 O ATOM 670 ND2 ASN A 44 5.665 -8.846 -13.540 1.00 0.00 N ATOM 0 H ASN A 44 2.485 -9.958 -11.474 1.00 0.00 H new ATOM 0 HA ASN A 44 4.253 -12.307 -11.869 1.00 0.00 H new ATOM 0 HB2 ASN A 44 4.976 -9.430 -11.178 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.106 -10.754 -11.383 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.741 -8.582 -14.522 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.921 -8.180 -12.811 1.00 0.00 H new ATOM 677 N LEU A 45 3.103 -12.461 -9.425 1.00 0.00 N ATOM 678 CA LEU A 45 2.917 -12.721 -8.002 1.00 0.00 C ATOM 679 C LEU A 45 3.221 -14.180 -7.673 1.00 0.00 C ATOM 680 O LEU A 45 3.663 -14.501 -6.567 1.00 0.00 O ATOM 681 CB LEU A 45 1.480 -12.376 -7.592 1.00 0.00 C ATOM 682 CG LEU A 45 1.169 -12.520 -6.102 1.00 0.00 C ATOM 683 CD1 LEU A 45 1.995 -11.537 -5.284 1.00 0.00 C ATOM 684 CD2 LEU A 45 -0.314 -12.314 -5.847 1.00 0.00 C ATOM 0 H LEU A 45 2.494 -13.005 -10.036 1.00 0.00 H new ATOM 0 HA LEU A 45 3.610 -12.093 -7.442 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.272 -11.349 -7.891 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.797 -13.016 -8.151 1.00 0.00 H new ATOM 0 HG LEU A 45 1.435 -13.530 -5.791 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.759 -11.655 -4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.056 -11.732 -5.443 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.763 -10.519 -5.596 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.518 -12.420 -4.782 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.604 -11.316 -6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.885 -13.058 -6.402 1.00 0.00 H new ATOM 696 N GLU A 46 2.977 -15.058 -8.634 1.00 0.00 N ATOM 697 CA GLU A 46 3.203 -16.485 -8.448 1.00 0.00 C ATOM 698 C GLU A 46 4.689 -16.817 -8.579 1.00 0.00 C ATOM 699 O GLU A 46 5.301 -16.453 -9.609 1.00 0.00 O ATOM 700 CB GLU A 46 2.359 -17.288 -9.445 1.00 0.00 C ATOM 701 CG GLU A 46 2.643 -16.958 -10.901 1.00 0.00 C ATOM 702 CD GLU A 46 1.496 -17.313 -11.818 1.00 0.00 C ATOM 703 OE1 GLU A 46 1.345 -18.502 -12.168 1.00 0.00 O ATOM 704 OE2 GLU A 46 0.745 -16.394 -12.205 1.00 0.00 O ATOM 0 H GLU A 46 2.620 -14.806 -9.556 1.00 0.00 H new ATOM 0 HA GLU A 46 2.892 -16.763 -7.441 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.537 -18.351 -9.283 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.304 -17.107 -9.241 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.858 -15.893 -10.992 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.537 -17.492 -11.222 1.00 0.00 H new TER 711 GLU A 46