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= -2.35! K(o=-2.3!,f=-1.1) USER MOD Single : A 17 SER OG : rot 74:sc= 1.09 USER MOD Single : A 19 GLN : amide:sc= -3.08! K(o=-3.1!,f=-0.77) USER MOD Single : A 23 MET CE :methyl -154:sc= 0 (180deg=-0.609) USER MOD Single : A 35 GLN : amide:sc= -2.57! C(o=-2.6!,f=-11!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.565 X(o=-0.56,f=-0.5) 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= -0.233 K(o=-0.23,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.863 1.776 -0.323 1.00 0.00 N ATOM 2 CA GLY A 1 -22.392 1.742 -0.157 1.00 0.00 C ATOM 3 C GLY A 1 -21.842 3.078 0.287 1.00 0.00 C ATOM 4 O GLY A 1 -22.124 4.106 -0.328 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.200 0.840 -0.628 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.309 2.026 0.583 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.115 2.486 -1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.127 0.979 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.927 1.454 -1.100 1.00 0.00 H new ATOM 10 N SER A 2 -21.064 3.071 1.357 1.00 0.00 N ATOM 11 CA SER A 2 -20.462 4.295 1.872 1.00 0.00 C ATOM 12 C SER A 2 -18.959 4.109 2.066 1.00 0.00 C ATOM 13 O SER A 2 -18.319 4.842 2.818 1.00 0.00 O ATOM 14 CB SER A 2 -21.126 4.687 3.195 1.00 0.00 C ATOM 15 OG SER A 2 -22.541 4.681 3.076 1.00 0.00 O ATOM 0 H SER A 2 -20.833 2.231 1.888 1.00 0.00 H new ATOM 0 HA SER A 2 -20.618 5.095 1.148 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.821 3.994 3.979 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.787 5.678 3.496 1.00 0.00 H new ATOM 0 HG SER A 2 -22.942 4.933 3.934 1.00 0.00 H new ATOM 21 N LEU A 3 -18.397 3.139 1.355 1.00 0.00 N ATOM 22 CA LEU A 3 -16.991 2.781 1.518 1.00 0.00 C ATOM 23 C LEU A 3 -16.073 3.784 0.825 1.00 0.00 C ATOM 24 O LEU A 3 -14.856 3.755 1.007 1.00 0.00 O ATOM 25 CB LEU A 3 -16.749 1.357 1.011 1.00 0.00 C ATOM 26 CG LEU A 3 -17.289 1.055 -0.384 1.00 0.00 C ATOM 27 CD1 LEU A 3 -16.357 1.593 -1.453 1.00 0.00 C ATOM 28 CD2 LEU A 3 -17.501 -0.438 -0.556 1.00 0.00 C ATOM 0 H LEU A 3 -18.894 2.584 0.658 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.750 2.814 2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.676 1.166 1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.200 0.658 1.715 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.251 1.555 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.764 1.365 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.260 2.673 -1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.377 1.128 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.886 -0.638 -1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.552 -0.958 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -18.217 -0.792 0.186 1.00 0.00 H new ATOM 40 N ASP A 4 -16.671 4.678 0.046 1.00 0.00 N ATOM 41 CA ASP A 4 -15.929 5.706 -0.679 1.00 0.00 C ATOM 42 C ASP A 4 -15.199 6.621 0.295 1.00 0.00 C ATOM 43 O ASP A 4 -14.124 7.145 -0.008 1.00 0.00 O ATOM 44 CB ASP A 4 -16.885 6.536 -1.533 1.00 0.00 C ATOM 45 CG ASP A 4 -17.744 5.684 -2.447 1.00 0.00 C ATOM 46 OD1 ASP A 4 -18.786 5.176 -1.981 1.00 0.00 O ATOM 47 OD2 ASP A 4 -17.384 5.517 -3.631 1.00 0.00 O ATOM 0 H ASP A 4 -17.680 4.712 -0.101 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.199 5.215 -1.322 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.530 7.125 -0.881 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.310 7.240 -2.134 1.00 0.00 H new ATOM 52 N GLU A 5 -15.806 6.812 1.461 1.00 0.00 N ATOM 53 CA GLU A 5 -15.220 7.608 2.532 1.00 0.00 C ATOM 54 C GLU A 5 -13.807 7.121 2.847 1.00 0.00 C ATOM 55 O GLU A 5 -12.844 7.888 2.788 1.00 0.00 O ATOM 56 CB GLU A 5 -16.096 7.513 3.782 1.00 0.00 C ATOM 57 CG GLU A 5 -15.720 8.494 4.881 1.00 0.00 C ATOM 58 CD GLU A 5 -15.980 9.933 4.489 1.00 0.00 C ATOM 59 OE1 GLU A 5 -17.163 10.341 4.464 1.00 0.00 O ATOM 60 OE2 GLU A 5 -15.010 10.663 4.209 1.00 0.00 O ATOM 0 H GLU A 5 -16.719 6.419 1.690 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.164 8.647 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -17.135 7.683 3.498 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.036 6.499 4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.286 8.259 5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.665 8.373 5.126 1.00 0.00 H new ATOM 67 N ASP A 6 -13.693 5.834 3.145 1.00 0.00 N ATOM 68 CA ASP A 6 -12.405 5.236 3.481 1.00 0.00 C ATOM 69 C ASP A 6 -11.560 5.033 2.237 1.00 0.00 C ATOM 70 O ASP A 6 -10.340 5.144 2.291 1.00 0.00 O ATOM 71 CB ASP A 6 -12.583 3.884 4.178 1.00 0.00 C ATOM 72 CG ASP A 6 -13.230 3.999 5.539 1.00 0.00 C ATOM 73 OD1 ASP A 6 -12.642 4.648 6.431 1.00 0.00 O ATOM 74 OD2 ASP A 6 -14.311 3.408 5.733 1.00 0.00 O ATOM 0 H ASP A 6 -14.477 5.182 3.161 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.902 5.926 4.158 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.190 3.234 3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -11.609 3.406 4.284 1.00 0.00 H new ATOM 79 N GLU A 7 -12.221 4.742 1.121 1.00 0.00 N ATOM 80 CA GLU A 7 -11.541 4.410 -0.130 1.00 0.00 C ATOM 81 C GLU A 7 -10.491 5.451 -0.504 1.00 0.00 C ATOM 82 O GLU A 7 -9.304 5.134 -0.602 1.00 0.00 O ATOM 83 CB GLU A 7 -12.562 4.264 -1.261 1.00 0.00 C ATOM 84 CG GLU A 7 -12.472 2.929 -1.980 1.00 0.00 C ATOM 85 CD GLU A 7 -11.232 2.802 -2.838 1.00 0.00 C ATOM 86 OE1 GLU A 7 -10.134 2.592 -2.284 1.00 0.00 O ATOM 87 OE2 GLU A 7 -11.355 2.894 -4.074 1.00 0.00 O ATOM 0 H GLU A 7 -13.239 4.729 1.056 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.024 3.462 0.020 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -13.566 4.383 -0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.414 5.068 -1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.482 2.125 -1.244 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.355 2.799 -2.606 1.00 0.00 H new ATOM 94 N GLU A 8 -10.926 6.690 -0.690 1.00 0.00 N ATOM 95 CA GLU A 8 -10.033 7.763 -1.113 1.00 0.00 C ATOM 96 C GLU A 8 -8.908 7.996 -0.105 1.00 0.00 C ATOM 97 O GLU A 8 -7.773 8.298 -0.482 1.00 0.00 O ATOM 98 CB GLU A 8 -10.816 9.053 -1.316 1.00 0.00 C ATOM 99 CG GLU A 8 -11.945 8.921 -2.323 1.00 0.00 C ATOM 100 CD GLU A 8 -12.489 10.264 -2.759 1.00 0.00 C ATOM 101 OE1 GLU A 8 -13.420 10.778 -2.109 1.00 0.00 O ATOM 102 OE2 GLU A 8 -11.977 10.818 -3.754 1.00 0.00 O ATOM 0 H GLU A 8 -11.895 6.979 -0.554 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.582 7.458 -2.057 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.228 9.374 -0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.133 9.835 -1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.587 8.376 -3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.750 8.330 -1.887 1.00 0.00 H new ATOM 109 N ASP A 9 -9.223 7.845 1.171 1.00 0.00 N ATOM 110 CA ASP A 9 -8.244 8.066 2.231 1.00 0.00 C ATOM 111 C ASP A 9 -7.230 6.925 2.280 1.00 0.00 C ATOM 112 O ASP A 9 -6.022 7.156 2.346 1.00 0.00 O ATOM 113 CB ASP A 9 -8.949 8.198 3.580 1.00 0.00 C ATOM 114 CG ASP A 9 -7.987 8.493 4.717 1.00 0.00 C ATOM 115 OD1 ASP A 9 -7.578 9.664 4.865 1.00 0.00 O ATOM 116 OD2 ASP A 9 -7.660 7.563 5.485 1.00 0.00 O ATOM 0 H ASP A 9 -10.148 7.570 1.501 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.710 8.992 2.016 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.691 8.994 3.521 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.488 7.275 3.796 1.00 0.00 H new ATOM 121 N LEU A 10 -7.729 5.697 2.226 1.00 0.00 N ATOM 122 CA LEU A 10 -6.883 4.513 2.290 1.00 0.00 C ATOM 123 C LEU A 10 -5.971 4.442 1.069 1.00 0.00 C ATOM 124 O LEU A 10 -4.773 4.186 1.200 1.00 0.00 O ATOM 125 CB LEU A 10 -7.758 3.250 2.401 1.00 0.00 C ATOM 126 CG LEU A 10 -7.048 1.952 2.821 1.00 0.00 C ATOM 127 CD1 LEU A 10 -6.233 1.357 1.680 1.00 0.00 C ATOM 128 CD2 LEU A 10 -6.168 2.209 4.030 1.00 0.00 C ATOM 0 H LEU A 10 -8.725 5.494 2.137 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.251 4.574 3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.554 3.450 3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.234 3.080 1.435 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.814 1.222 3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.748 0.442 2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.892 1.130 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.475 2.073 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.669 1.284 4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.420 2.962 3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.782 2.565 4.857 1.00 0.00 H new ATOM 140 N GLN A 11 -6.533 4.678 -0.114 1.00 0.00 N ATOM 141 CA GLN A 11 -5.744 4.644 -1.341 1.00 0.00 C ATOM 142 C GLN A 11 -4.668 5.729 -1.304 1.00 0.00 C ATOM 143 O GLN A 11 -3.549 5.527 -1.785 1.00 0.00 O ATOM 144 CB GLN A 11 -6.645 4.804 -2.574 1.00 0.00 C ATOM 145 CG GLN A 11 -7.223 6.199 -2.751 1.00 0.00 C ATOM 146 CD GLN A 11 -8.259 6.279 -3.858 1.00 0.00 C ATOM 147 OE1 GLN A 11 -8.387 7.303 -4.527 1.00 0.00 O ATOM 148 NE2 GLN A 11 -9.024 5.212 -4.040 1.00 0.00 N ATOM 0 H GLN A 11 -7.521 4.893 -0.248 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.253 3.673 -1.413 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.072 4.546 -3.464 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.465 4.090 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.677 6.519 -1.813 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.414 6.896 -2.968 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.886 4.381 -3.464 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.750 5.221 -4.756 1.00 0.00 H new ATOM 157 N ARG A 12 -5.001 6.871 -0.702 1.00 0.00 N ATOM 158 CA ARG A 12 -4.036 7.944 -0.526 1.00 0.00 C ATOM 159 C ARG A 12 -2.940 7.520 0.448 1.00 0.00 C ATOM 160 O ARG A 12 -1.768 7.770 0.207 1.00 0.00 O ATOM 161 CB ARG A 12 -4.722 9.222 -0.028 1.00 0.00 C ATOM 162 CG ARG A 12 -3.764 10.378 0.214 1.00 0.00 C ATOM 163 CD ARG A 12 -2.969 10.718 -1.038 1.00 0.00 C ATOM 164 NE ARG A 12 -2.013 11.795 -0.802 1.00 0.00 N ATOM 165 CZ ARG A 12 -1.417 12.493 -1.768 1.00 0.00 C ATOM 166 NH1 ARG A 12 -1.679 12.232 -3.046 1.00 0.00 N ATOM 167 NH2 ARG A 12 -0.562 13.455 -1.452 1.00 0.00 N ATOM 0 H ARG A 12 -5.930 7.072 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.584 8.154 -1.495 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.471 9.529 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.252 9.001 0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.325 11.254 0.539 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.079 10.121 1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.438 9.831 -1.382 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.654 11.009 -1.835 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.786 12.029 0.165 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.339 11.494 -3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.220 12.770 -3.781 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.362 13.659 -0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.103 13.992 -2.188 1.00 0.00 H new ATOM 181 N ALA A 13 -3.333 6.872 1.541 1.00 0.00 N ATOM 182 CA ALA A 13 -2.385 6.376 2.539 1.00 0.00 C ATOM 183 C ALA A 13 -1.368 5.414 1.920 1.00 0.00 C ATOM 184 O ALA A 13 -0.199 5.394 2.317 1.00 0.00 O ATOM 185 CB ALA A 13 -3.129 5.702 3.683 1.00 0.00 C ATOM 0 H ALA A 13 -4.310 6.676 1.761 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.834 7.231 2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.412 5.337 4.419 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.799 6.421 4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.709 4.864 3.296 1.00 0.00 H new ATOM 191 N LEU A 14 -1.811 4.620 0.950 1.00 0.00 N ATOM 192 CA LEU A 14 -0.912 3.721 0.233 1.00 0.00 C ATOM 193 C LEU A 14 0.116 4.522 -0.562 1.00 0.00 C ATOM 194 O LEU A 14 1.319 4.282 -0.458 1.00 0.00 O ATOM 195 CB LEU A 14 -1.698 2.803 -0.706 1.00 0.00 C ATOM 196 CG LEU A 14 -2.694 1.868 -0.018 1.00 0.00 C ATOM 197 CD1 LEU A 14 -3.589 1.196 -1.046 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.960 0.820 0.805 1.00 0.00 C ATOM 0 H LEU A 14 -2.783 4.580 0.643 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.392 3.104 0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.239 3.420 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.991 2.200 -1.275 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.317 2.462 0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.292 0.534 -0.540 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.141 1.955 -1.600 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.977 0.616 -1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.684 0.163 1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.315 0.231 0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.354 1.313 1.565 1.00 0.00 H new ATOM 210 N ALA A 15 -0.369 5.479 -1.346 1.00 0.00 N ATOM 211 CA ALA A 15 0.503 6.368 -2.106 1.00 0.00 C ATOM 212 C ALA A 15 1.409 7.153 -1.166 1.00 0.00 C ATOM 213 O ALA A 15 2.592 7.360 -1.438 1.00 0.00 O ATOM 214 CB ALA A 15 -0.325 7.319 -2.949 1.00 0.00 C ATOM 0 H ALA A 15 -1.365 5.659 -1.472 1.00 0.00 H new ATOM 0 HA ALA A 15 1.125 5.764 -2.766 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.337 7.977 -3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.943 6.747 -3.642 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.965 7.917 -2.300 1.00 0.00 H new ATOM 220 N LEU A 16 0.818 7.578 -0.061 1.00 0.00 N ATOM 221 CA LEU A 16 1.520 8.292 0.996 1.00 0.00 C ATOM 222 C LEU A 16 2.728 7.487 1.464 1.00 0.00 C ATOM 223 O LEU A 16 3.854 7.972 1.438 1.00 0.00 O ATOM 224 CB LEU A 16 0.541 8.533 2.158 1.00 0.00 C ATOM 225 CG LEU A 16 0.973 9.517 3.250 1.00 0.00 C ATOM 226 CD1 LEU A 16 -0.232 9.902 4.090 1.00 0.00 C ATOM 227 CD2 LEU A 16 2.044 8.915 4.149 1.00 0.00 C ATOM 0 H LEU A 16 -0.174 7.436 0.130 1.00 0.00 H new ATOM 0 HA LEU A 16 1.883 9.250 0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.400 8.888 1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.337 7.573 2.631 1.00 0.00 H new ATOM 0 HG LEU A 16 1.391 10.399 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.075 10.602 4.867 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.983 10.371 3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.654 9.009 4.552 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.328 9.639 4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.654 8.017 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.918 8.657 3.551 1.00 0.00 H new ATOM 239 N SER A 17 2.486 6.244 1.848 1.00 0.00 N ATOM 240 CA SER A 17 3.546 5.374 2.341 1.00 0.00 C ATOM 241 C SER A 17 4.593 5.124 1.256 1.00 0.00 C ATOM 242 O SER A 17 5.776 4.947 1.545 1.00 0.00 O ATOM 243 CB SER A 17 2.946 4.055 2.832 1.00 0.00 C ATOM 244 OG SER A 17 1.909 4.291 3.775 1.00 0.00 O ATOM 0 H SER A 17 1.562 5.812 1.828 1.00 0.00 H new ATOM 0 HA SER A 17 4.045 5.866 3.176 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.552 3.492 1.986 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.725 3.443 3.287 1.00 0.00 H new ATOM 0 HG SER A 17 1.113 4.623 3.310 1.00 0.00 H new ATOM 250 N ARG A 18 4.152 5.136 0.006 1.00 0.00 N ATOM 251 CA ARG A 18 5.044 4.944 -1.130 1.00 0.00 C ATOM 252 C ARG A 18 6.038 6.092 -1.235 1.00 0.00 C ATOM 253 O ARG A 18 7.252 5.876 -1.207 1.00 0.00 O ATOM 254 CB ARG A 18 4.245 4.839 -2.427 1.00 0.00 C ATOM 255 CG ARG A 18 3.603 3.484 -2.647 1.00 0.00 C ATOM 256 CD ARG A 18 2.630 3.509 -3.815 1.00 0.00 C ATOM 257 NE ARG A 18 3.220 4.083 -5.026 1.00 0.00 N ATOM 258 CZ ARG A 18 2.766 3.849 -6.261 1.00 0.00 C ATOM 259 NH1 ARG A 18 1.775 2.989 -6.460 1.00 0.00 N ATOM 260 NH2 ARG A 18 3.323 4.456 -7.300 1.00 0.00 N ATOM 0 H ARG A 18 3.175 5.278 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 18 5.592 4.015 -0.972 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.467 5.602 -2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.904 5.058 -3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.377 2.740 -2.834 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.078 3.178 -1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.294 2.494 -4.025 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.748 4.086 -3.536 1.00 0.00 H new ATOM 0 HE ARG A 18 4.026 4.699 -4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.355 2.502 -5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.433 2.815 -7.405 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.099 5.102 -7.157 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.976 4.276 -8.242 1.00 0.00 H new ATOM 274 N GLN A 19 5.513 7.309 -1.342 1.00 0.00 N ATOM 275 CA GLN A 19 6.347 8.496 -1.506 1.00 0.00 C ATOM 276 C GLN A 19 7.196 8.754 -0.265 1.00 0.00 C ATOM 277 O GLN A 19 8.276 9.340 -0.354 1.00 0.00 O ATOM 278 CB GLN A 19 5.483 9.725 -1.817 1.00 0.00 C ATOM 279 CG GLN A 19 4.479 10.064 -0.727 1.00 0.00 C ATOM 280 CD GLN A 19 3.706 11.336 -1.009 1.00 0.00 C ATOM 281 OE1 GLN A 19 4.208 12.256 -1.651 1.00 0.00 O ATOM 282 NE2 GLN A 19 2.479 11.398 -0.519 1.00 0.00 N ATOM 0 H GLN A 19 4.511 7.500 -1.318 1.00 0.00 H new ATOM 0 HA GLN A 19 7.018 8.314 -2.345 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.135 10.584 -1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.947 9.553 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.778 9.237 -0.616 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.003 10.167 0.223 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.100 10.611 0.009 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.912 12.232 -0.669 1.00 0.00 H new ATOM 291 N GLU A 20 6.704 8.312 0.887 1.00 0.00 N ATOM 292 CA GLU A 20 7.412 8.497 2.144 1.00 0.00 C ATOM 293 C GLU A 20 8.673 7.645 2.211 1.00 0.00 C ATOM 294 O GLU A 20 9.709 8.104 2.689 1.00 0.00 O ATOM 295 CB GLU A 20 6.497 8.183 3.324 1.00 0.00 C ATOM 296 CG GLU A 20 5.513 9.296 3.640 1.00 0.00 C ATOM 297 CD GLU A 20 6.190 10.635 3.840 1.00 0.00 C ATOM 298 OE1 GLU A 20 7.003 10.762 4.777 1.00 0.00 O ATOM 299 OE2 GLU A 20 5.911 11.571 3.064 1.00 0.00 O ATOM 0 H GLU A 20 5.814 7.821 0.974 1.00 0.00 H new ATOM 0 HA GLU A 20 7.715 9.543 2.199 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.943 7.269 3.111 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.108 7.988 4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.790 9.377 2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.955 9.038 4.540 1.00 0.00 H new ATOM 306 N ILE A 21 8.595 6.407 1.740 1.00 0.00 N ATOM 307 CA ILE A 21 9.768 5.545 1.744 1.00 0.00 C ATOM 308 C ILE A 21 10.735 5.958 0.645 1.00 0.00 C ATOM 309 O ILE A 21 11.811 6.487 0.932 1.00 0.00 O ATOM 310 CB ILE A 21 9.418 4.053 1.568 1.00 0.00 C ATOM 311 CG1 ILE A 21 8.458 3.599 2.666 1.00 0.00 C ATOM 312 CG2 ILE A 21 10.690 3.211 1.595 1.00 0.00 C ATOM 313 CD1 ILE A 21 9.043 3.682 4.058 1.00 0.00 C ATOM 0 H ILE A 21 7.749 5.984 1.358 1.00 0.00 H new ATOM 0 HA ILE A 21 10.231 5.666 2.723 1.00 0.00 H new ATOM 0 HB ILE A 21 8.928 3.919 0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.556 4.210 2.623 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.156 2.570 2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 21 10.433 2.159 1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.349 3.522 0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.198 3.349 2.550 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.304 3.344 4.784 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.928 3.049 4.119 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.319 4.714 4.276 1.00 0.00 H new ATOM 325 N ASP A 22 10.332 5.705 -0.608 1.00 0.00 N ATOM 326 CA ASP A 22 11.142 6.007 -1.800 1.00 0.00 C ATOM 327 C ASP A 22 12.384 5.107 -1.892 1.00 0.00 C ATOM 328 O ASP A 22 12.733 4.628 -2.970 1.00 0.00 O ATOM 329 CB ASP A 22 11.542 7.488 -1.816 1.00 0.00 C ATOM 330 CG ASP A 22 12.505 7.827 -2.935 1.00 0.00 C ATOM 331 OD1 ASP A 22 12.054 8.012 -4.083 1.00 0.00 O ATOM 332 OD2 ASP A 22 13.719 7.931 -2.662 1.00 0.00 O ATOM 0 H ASP A 22 9.430 5.282 -0.826 1.00 0.00 H new ATOM 0 HA ASP A 22 10.527 5.800 -2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.646 8.100 -1.917 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.998 7.746 -0.860 1.00 0.00 H new ATOM 337 N MET A 23 13.014 4.877 -0.749 1.00 0.00 N ATOM 338 CA MET A 23 14.225 4.072 -0.636 1.00 0.00 C ATOM 339 C MET A 23 14.043 2.676 -1.230 1.00 0.00 C ATOM 340 O MET A 23 13.360 1.829 -0.650 1.00 0.00 O ATOM 341 CB MET A 23 14.595 3.943 0.840 1.00 0.00 C ATOM 342 CG MET A 23 16.042 3.546 1.076 1.00 0.00 C ATOM 343 SD MET A 23 17.207 4.719 0.358 1.00 0.00 S ATOM 344 CE MET A 23 18.766 3.935 0.761 1.00 0.00 C ATOM 0 H MET A 23 12.693 5.251 0.144 1.00 0.00 H new ATOM 0 HA MET A 23 15.016 4.571 -1.196 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.403 4.894 1.338 1.00 0.00 H new ATOM 0 HB3 MET A 23 13.944 3.202 1.305 1.00 0.00 H new ATOM 0 HG2 MET A 23 16.224 3.469 2.148 1.00 0.00 H new ATOM 0 HG3 MET A 23 16.218 2.558 0.651 1.00 0.00 H new ATOM 0 HE1 MET A 23 19.549 4.691 0.818 1.00 0.00 H new ATOM 0 HE2 MET A 23 18.680 3.428 1.722 1.00 0.00 H new ATOM 0 HE3 MET A 23 19.018 3.209 -0.012 1.00 0.00 H new ATOM 354 N GLU A 24 14.674 2.435 -2.371 1.00 0.00 N ATOM 355 CA GLU A 24 14.609 1.133 -3.022 1.00 0.00 C ATOM 356 C GLU A 24 15.704 0.205 -2.503 1.00 0.00 C ATOM 357 O GLU A 24 16.377 -0.479 -3.278 1.00 0.00 O ATOM 358 CB GLU A 24 14.736 1.272 -4.538 1.00 0.00 C ATOM 359 CG GLU A 24 13.621 2.077 -5.178 1.00 0.00 C ATOM 360 CD GLU A 24 13.643 1.981 -6.688 1.00 0.00 C ATOM 361 OE1 GLU A 24 14.422 2.721 -7.326 1.00 0.00 O ATOM 362 OE2 GLU A 24 12.890 1.153 -7.243 1.00 0.00 O ATOM 0 H GLU A 24 15.238 3.126 -2.866 1.00 0.00 H new ATOM 0 HA GLU A 24 13.637 0.700 -2.786 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.691 1.744 -4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.755 0.277 -4.984 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.659 1.722 -4.807 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.712 3.122 -4.880 1.00 0.00 H new ATOM 369 N ASP A 25 15.873 0.173 -1.190 1.00 0.00 N ATOM 370 CA ASP A 25 16.880 -0.680 -0.573 1.00 0.00 C ATOM 371 C ASP A 25 16.195 -1.825 0.178 1.00 0.00 C ATOM 372 O ASP A 25 15.528 -2.655 -0.435 1.00 0.00 O ATOM 373 CB ASP A 25 17.778 0.139 0.363 1.00 0.00 C ATOM 374 CG ASP A 25 19.035 -0.608 0.772 1.00 0.00 C ATOM 375 OD1 ASP A 25 19.003 -1.310 1.798 1.00 0.00 O ATOM 376 OD2 ASP A 25 20.062 -0.487 0.072 1.00 0.00 O ATOM 0 H ASP A 25 15.327 0.727 -0.531 1.00 0.00 H new ATOM 0 HA ASP A 25 17.515 -1.106 -1.350 1.00 0.00 H new ATOM 0 HB2 ASP A 25 18.058 1.069 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 25 17.214 0.409 1.256 1.00 0.00 H new ATOM 381 N GLU A 26 16.332 -1.854 1.499 1.00 0.00 N ATOM 382 CA GLU A 26 15.670 -2.863 2.316 1.00 0.00 C ATOM 383 C GLU A 26 14.255 -2.403 2.640 1.00 0.00 C ATOM 384 O GLU A 26 13.321 -3.204 2.711 1.00 0.00 O ATOM 385 CB GLU A 26 16.473 -3.105 3.597 1.00 0.00 C ATOM 386 CG GLU A 26 15.914 -4.203 4.485 1.00 0.00 C ATOM 387 CD GLU A 26 16.779 -4.453 5.701 1.00 0.00 C ATOM 388 OE1 GLU A 26 16.578 -3.776 6.728 1.00 0.00 O ATOM 389 OE2 GLU A 26 17.680 -5.315 5.633 1.00 0.00 O ATOM 0 H GLU A 26 16.897 -1.189 2.027 1.00 0.00 H new ATOM 0 HA GLU A 26 15.614 -3.803 1.767 1.00 0.00 H new ATOM 0 HB2 GLU A 26 17.498 -3.358 3.327 1.00 0.00 H new ATOM 0 HB3 GLU A 26 16.513 -2.177 4.168 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.909 -3.931 4.807 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.826 -5.124 3.909 1.00 0.00 H new ATOM 396 N GLU A 27 14.110 -1.092 2.815 1.00 0.00 N ATOM 397 CA GLU A 27 12.804 -0.470 3.006 1.00 0.00 C ATOM 398 C GLU A 27 11.899 -0.731 1.802 1.00 0.00 C ATOM 399 O GLU A 27 10.673 -0.688 1.909 1.00 0.00 O ATOM 400 CB GLU A 27 12.944 1.035 3.236 1.00 0.00 C ATOM 401 CG GLU A 27 13.751 1.393 4.475 1.00 0.00 C ATOM 402 CD GLU A 27 13.688 2.872 4.802 1.00 0.00 C ATOM 403 OE1 GLU A 27 14.495 3.653 4.250 1.00 0.00 O ATOM 404 OE2 GLU A 27 12.831 3.264 5.618 1.00 0.00 O ATOM 0 H GLU A 27 14.890 -0.435 2.828 1.00 0.00 H new ATOM 0 HA GLU A 27 12.350 -0.916 3.891 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.417 1.484 2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.950 1.474 3.321 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.379 0.820 5.325 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.790 1.102 4.324 1.00 0.00 H new ATOM 411 N ALA A 28 12.519 -0.993 0.654 1.00 0.00 N ATOM 412 CA ALA A 28 11.790 -1.273 -0.581 1.00 0.00 C ATOM 413 C ALA A 28 10.897 -2.502 -0.447 1.00 0.00 C ATOM 414 O ALA A 28 9.979 -2.696 -1.241 1.00 0.00 O ATOM 415 CB ALA A 28 12.757 -1.464 -1.736 1.00 0.00 C ATOM 0 H ALA A 28 13.534 -1.017 0.553 1.00 0.00 H new ATOM 0 HA ALA A 28 11.151 -0.413 -0.781 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.198 -1.672 -2.648 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.347 -0.557 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.422 -2.300 -1.520 1.00 0.00 H new ATOM 421 N ASP A 29 11.162 -3.334 0.550 1.00 0.00 N ATOM 422 CA ASP A 29 10.324 -4.498 0.791 1.00 0.00 C ATOM 423 C ASP A 29 8.982 -4.061 1.367 1.00 0.00 C ATOM 424 O ASP A 29 7.942 -4.637 1.060 1.00 0.00 O ATOM 425 CB ASP A 29 11.010 -5.485 1.732 1.00 0.00 C ATOM 426 CG ASP A 29 10.244 -6.785 1.842 1.00 0.00 C ATOM 427 OD1 ASP A 29 10.077 -7.470 0.807 1.00 0.00 O ATOM 428 OD2 ASP A 29 9.818 -7.134 2.959 1.00 0.00 O ATOM 0 H ASP A 29 11.942 -3.226 1.198 1.00 0.00 H new ATOM 0 HA ASP A 29 10.157 -5.004 -0.160 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.019 -5.687 1.373 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.107 -5.036 2.721 1.00 0.00 H new ATOM 433 N LEU A 30 9.011 -3.008 2.178 1.00 0.00 N ATOM 434 CA LEU A 30 7.788 -2.414 2.701 1.00 0.00 C ATOM 435 C LEU A 30 7.069 -1.685 1.573 1.00 0.00 C ATOM 436 O LEU A 30 5.841 -1.670 1.501 1.00 0.00 O ATOM 437 CB LEU A 30 8.083 -1.447 3.859 1.00 0.00 C ATOM 438 CG LEU A 30 8.591 -2.090 5.159 1.00 0.00 C ATOM 439 CD1 LEU A 30 7.713 -3.266 5.564 1.00 0.00 C ATOM 440 CD2 LEU A 30 10.048 -2.520 5.034 1.00 0.00 C ATOM 0 H LEU A 30 9.868 -2.549 2.487 1.00 0.00 H new ATOM 0 HA LEU A 30 7.153 -3.208 3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.824 -0.722 3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.173 -0.891 4.083 1.00 0.00 H new ATOM 0 HG LEU A 30 8.533 -1.336 5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.094 -3.704 6.487 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.691 -2.920 5.721 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.724 -4.017 4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.376 -2.971 5.971 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.145 -3.247 4.228 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.667 -1.650 4.814 1.00 0.00 H new ATOM 452 N ARG A 31 7.863 -1.087 0.689 1.00 0.00 N ATOM 453 CA ARG A 31 7.353 -0.501 -0.543 1.00 0.00 C ATOM 454 C ARG A 31 6.605 -1.564 -1.347 1.00 0.00 C ATOM 455 O ARG A 31 5.495 -1.335 -1.825 1.00 0.00 O ATOM 456 CB ARG A 31 8.523 0.060 -1.362 1.00 0.00 C ATOM 457 CG ARG A 31 8.157 0.527 -2.763 1.00 0.00 C ATOM 458 CD ARG A 31 7.462 1.877 -2.752 1.00 0.00 C ATOM 459 NE ARG A 31 7.186 2.343 -4.112 1.00 0.00 N ATOM 460 CZ ARG A 31 7.293 3.610 -4.510 1.00 0.00 C ATOM 461 NH1 ARG A 31 7.703 4.550 -3.671 1.00 0.00 N ATOM 462 NH2 ARG A 31 7.023 3.938 -5.766 1.00 0.00 N ATOM 0 H ARG A 31 8.872 -0.996 0.807 1.00 0.00 H new ATOM 0 HA ARG A 31 6.663 0.309 -0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.960 0.897 -0.818 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.294 -0.707 -1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.059 0.589 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.507 -0.211 -3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.529 1.804 -2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.086 2.606 -2.235 1.00 0.00 H new ATOM 0 HE ARG A 31 6.892 1.651 -4.801 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.941 4.307 -2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.781 5.517 -3.987 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.733 3.220 -6.430 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.106 4.909 -6.069 1.00 0.00 H new ATOM 476 N ARG A 32 7.231 -2.729 -1.468 1.00 0.00 N ATOM 477 CA ARG A 32 6.653 -3.873 -2.167 1.00 0.00 C ATOM 478 C ARG A 32 5.336 -4.298 -1.519 1.00 0.00 C ATOM 479 O ARG A 32 4.344 -4.542 -2.206 1.00 0.00 O ATOM 480 CB ARG A 32 7.650 -5.036 -2.138 1.00 0.00 C ATOM 481 CG ARG A 32 7.254 -6.227 -2.991 1.00 0.00 C ATOM 482 CD ARG A 32 8.242 -7.369 -2.818 1.00 0.00 C ATOM 483 NE ARG A 32 8.042 -8.429 -3.804 1.00 0.00 N ATOM 484 CZ ARG A 32 8.758 -9.554 -3.844 1.00 0.00 C ATOM 485 NH1 ARG A 32 9.654 -9.817 -2.899 1.00 0.00 N ATOM 486 NH2 ARG A 32 8.566 -10.419 -4.831 1.00 0.00 N ATOM 0 H ARG A 32 8.158 -2.908 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 32 6.446 -3.589 -3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.622 -4.673 -2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.771 -5.368 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.254 -6.561 -2.715 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.213 -5.931 -4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.258 -6.984 -2.903 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.142 -7.785 -1.815 1.00 0.00 H new ATOM 0 HE ARG A 32 7.311 -8.301 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.799 -9.156 -2.135 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.197 -10.679 -2.937 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.874 -10.222 -5.554 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.110 -11.281 -4.867 1.00 0.00 H new ATOM 500 N ALA A 33 5.339 -4.374 -0.193 1.00 0.00 N ATOM 501 CA ALA A 33 4.158 -4.767 0.566 1.00 0.00 C ATOM 502 C ALA A 33 2.997 -3.805 0.331 1.00 0.00 C ATOM 503 O ALA A 33 1.842 -4.223 0.229 1.00 0.00 O ATOM 504 CB ALA A 33 4.490 -4.845 2.049 1.00 0.00 C ATOM 0 H ALA A 33 6.155 -4.166 0.383 1.00 0.00 H new ATOM 0 HA ALA A 33 3.848 -5.752 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.600 -5.139 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.278 -5.582 2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.830 -3.870 2.397 1.00 0.00 H new ATOM 510 N ILE A 34 3.307 -2.515 0.225 1.00 0.00 N ATOM 511 CA ILE A 34 2.286 -1.503 -0.008 1.00 0.00 C ATOM 512 C ILE A 34 1.714 -1.649 -1.410 1.00 0.00 C ATOM 513 O ILE A 34 0.510 -1.511 -1.615 1.00 0.00 O ATOM 514 CB ILE A 34 2.830 -0.064 0.214 1.00 0.00 C ATOM 515 CG1 ILE A 34 2.544 0.402 1.645 1.00 0.00 C ATOM 516 CG2 ILE A 34 2.232 0.924 -0.783 1.00 0.00 C ATOM 517 CD1 ILE A 34 3.082 -0.520 2.715 1.00 0.00 C ATOM 0 H ILE A 34 4.256 -2.149 0.297 1.00 0.00 H new ATOM 0 HA ILE A 34 1.491 -1.662 0.721 1.00 0.00 H new ATOM 0 HB ILE A 34 3.908 -0.094 0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.974 1.394 1.785 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.466 0.501 1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.636 1.919 -0.596 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.484 0.615 -1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.148 0.945 -0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.837 -0.118 3.698 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.633 -1.507 2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.164 -0.601 2.615 1.00 0.00 H new ATOM 529 N GLN A 35 2.579 -1.960 -2.367 1.00 0.00 N ATOM 530 CA GLN A 35 2.147 -2.161 -3.746 1.00 0.00 C ATOM 531 C GLN A 35 1.239 -3.382 -3.841 1.00 0.00 C ATOM 532 O GLN A 35 0.284 -3.409 -4.619 1.00 0.00 O ATOM 533 CB GLN A 35 3.351 -2.338 -4.678 1.00 0.00 C ATOM 534 CG GLN A 35 4.293 -1.143 -4.724 1.00 0.00 C ATOM 535 CD GLN A 35 3.648 0.117 -5.282 1.00 0.00 C ATOM 536 OE1 GLN A 35 2.456 0.362 -5.113 1.00 0.00 O ATOM 537 NE2 GLN A 35 4.443 0.932 -5.953 1.00 0.00 N ATOM 0 H GLN A 35 3.581 -2.078 -2.216 1.00 0.00 H new ATOM 0 HA GLN A 35 1.594 -1.275 -4.059 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.914 -3.216 -4.362 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.988 -2.538 -5.686 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.658 -0.939 -3.717 1.00 0.00 H new ATOM 0 HG3 GLN A 35 5.161 -1.398 -5.333 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.428 0.698 -6.075 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.071 1.795 -6.349 1.00 0.00 H new ATOM 546 N LEU A 36 1.539 -4.389 -3.034 1.00 0.00 N ATOM 547 CA LEU A 36 0.739 -5.596 -2.974 1.00 0.00 C ATOM 548 C LEU A 36 -0.618 -5.280 -2.344 1.00 0.00 C ATOM 549 O LEU A 36 -1.664 -5.664 -2.871 1.00 0.00 O ATOM 550 CB LEU A 36 1.522 -6.672 -2.186 1.00 0.00 C ATOM 551 CG LEU A 36 0.796 -7.989 -1.881 1.00 0.00 C ATOM 552 CD1 LEU A 36 -0.131 -7.812 -0.691 1.00 0.00 C ATOM 553 CD2 LEU A 36 0.032 -8.492 -3.100 1.00 0.00 C ATOM 0 H LEU A 36 2.342 -4.389 -2.405 1.00 0.00 H new ATOM 0 HA LEU A 36 0.545 -5.986 -3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.427 -6.908 -2.746 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.838 -6.234 -1.239 1.00 0.00 H new ATOM 0 HG LEU A 36 1.542 -8.743 -1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.641 -8.753 -0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.450 -7.514 0.182 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.869 -7.042 -0.916 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.472 -9.426 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.707 -7.749 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.728 -8.661 -3.921 1.00 0.00 H new ATOM 565 N SER A 37 -0.590 -4.571 -1.223 1.00 0.00 N ATOM 566 CA SER A 37 -1.808 -4.152 -0.536 1.00 0.00 C ATOM 567 C SER A 37 -2.645 -3.222 -1.421 1.00 0.00 C ATOM 568 O SER A 37 -3.874 -3.258 -1.383 1.00 0.00 O ATOM 569 CB SER A 37 -1.449 -3.459 0.780 1.00 0.00 C ATOM 570 OG SER A 37 -2.594 -3.256 1.593 1.00 0.00 O ATOM 0 H SER A 37 0.271 -4.271 -0.766 1.00 0.00 H new ATOM 0 HA SER A 37 -2.407 -5.037 -0.321 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.720 -4.061 1.322 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.977 -2.499 0.570 1.00 0.00 H new ATOM 0 HG SER A 37 -2.329 -2.813 2.426 1.00 0.00 H new ATOM 576 N MET A 38 -1.972 -2.386 -2.211 1.00 0.00 N ATOM 577 CA MET A 38 -2.640 -1.496 -3.150 1.00 0.00 C ATOM 578 C MET A 38 -3.467 -2.303 -4.146 1.00 0.00 C ATOM 579 O MET A 38 -4.546 -1.884 -4.560 1.00 0.00 O ATOM 580 CB MET A 38 -1.605 -0.638 -3.880 1.00 0.00 C ATOM 581 CG MET A 38 -2.215 0.500 -4.673 1.00 0.00 C ATOM 582 SD MET A 38 -0.972 1.599 -5.385 1.00 0.00 S ATOM 583 CE MET A 38 -2.017 2.767 -6.253 1.00 0.00 C ATOM 0 H MET A 38 -0.955 -2.309 -2.216 1.00 0.00 H new ATOM 0 HA MET A 38 -3.313 -0.839 -2.600 1.00 0.00 H new ATOM 0 HB2 MET A 38 -0.905 -0.229 -3.152 1.00 0.00 H new ATOM 0 HB3 MET A 38 -1.029 -1.272 -4.554 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.832 0.090 -5.472 1.00 0.00 H new ATOM 0 HG3 MET A 38 -2.875 1.076 -4.025 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.396 3.514 -6.747 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.612 2.239 -6.998 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.680 3.260 -5.542 1.00 0.00 H new ATOM 593 N GLN A 39 -2.955 -3.470 -4.512 1.00 0.00 N ATOM 594 CA GLN A 39 -3.689 -4.401 -5.352 1.00 0.00 C ATOM 595 C GLN A 39 -4.798 -5.067 -4.544 1.00 0.00 C ATOM 596 O GLN A 39 -5.979 -4.831 -4.798 1.00 0.00 O ATOM 597 CB GLN A 39 -2.741 -5.463 -5.905 1.00 0.00 C ATOM 598 CG GLN A 39 -1.714 -4.917 -6.881 1.00 0.00 C ATOM 599 CD GLN A 39 -0.549 -5.864 -7.078 1.00 0.00 C ATOM 600 OE1 GLN A 39 -0.580 -6.745 -7.938 1.00 0.00 O ATOM 601 NE2 GLN A 39 0.496 -5.675 -6.292 1.00 0.00 N ATOM 0 H GLN A 39 -2.028 -3.794 -4.237 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.133 -3.853 -6.183 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.221 -5.941 -5.075 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.327 -6.236 -6.402 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.193 -4.729 -7.842 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.343 -3.959 -6.517 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.480 -4.933 -5.592 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.319 -6.271 -6.385 1.00 0.00 H new ATOM 610 N GLY A 40 -4.411 -5.872 -3.554 1.00 0.00 N ATOM 611 CA GLY A 40 -5.388 -6.573 -2.731 1.00 0.00 C ATOM 612 C GLY A 40 -6.335 -7.425 -3.556 1.00 0.00 C ATOM 613 O GLY A 40 -7.541 -7.453 -3.302 1.00 0.00 O ATOM 0 H GLY A 40 -3.438 -6.052 -3.307 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.867 -7.206 -2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.964 -5.847 -2.157 1.00 0.00 H new ATOM 617 N SER A 41 -5.787 -8.104 -4.553 1.00 0.00 N ATOM 618 CA SER A 41 -6.583 -8.905 -5.464 1.00 0.00 C ATOM 619 C SER A 41 -5.979 -10.298 -5.637 1.00 0.00 C ATOM 620 O SER A 41 -6.260 -10.996 -6.613 1.00 0.00 O ATOM 621 CB SER A 41 -6.671 -8.191 -6.814 1.00 0.00 C ATOM 622 OG SER A 41 -5.379 -7.804 -7.266 1.00 0.00 O ATOM 0 H SER A 41 -4.786 -8.114 -4.750 1.00 0.00 H new ATOM 0 HA SER A 41 -7.584 -9.026 -5.049 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.136 -8.848 -7.548 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.308 -7.311 -6.724 1.00 0.00 H new ATOM 0 HG SER A 41 -5.457 -7.351 -8.131 1.00 0.00 H new ATOM 628 N SER A 42 -5.151 -10.704 -4.686 1.00 0.00 N ATOM 629 CA SER A 42 -4.480 -11.990 -4.768 1.00 0.00 C ATOM 630 C SER A 42 -5.134 -12.996 -3.832 1.00 0.00 C ATOM 631 O SER A 42 -4.647 -13.252 -2.728 1.00 0.00 O ATOM 632 CB SER A 42 -2.999 -11.827 -4.440 1.00 0.00 C ATOM 633 OG SER A 42 -2.382 -10.921 -5.343 1.00 0.00 O ATOM 0 H SER A 42 -4.929 -10.162 -3.851 1.00 0.00 H new ATOM 0 HA SER A 42 -4.571 -12.370 -5.786 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.885 -11.464 -3.418 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.501 -12.795 -4.492 1.00 0.00 H new ATOM 0 HG SER A 42 -1.433 -10.828 -5.116 1.00 0.00 H new ATOM 639 N ARG A 43 -6.239 -13.571 -4.285 1.00 0.00 N ATOM 640 CA ARG A 43 -6.992 -14.517 -3.477 1.00 0.00 C ATOM 641 C ARG A 43 -6.344 -15.896 -3.544 1.00 0.00 C ATOM 642 O ARG A 43 -6.820 -16.789 -4.245 1.00 0.00 O ATOM 643 CB ARG A 43 -8.453 -14.579 -3.948 1.00 0.00 C ATOM 644 CG ARG A 43 -9.454 -14.916 -2.844 1.00 0.00 C ATOM 645 CD ARG A 43 -9.351 -16.362 -2.381 1.00 0.00 C ATOM 646 NE ARG A 43 -9.731 -17.302 -3.432 1.00 0.00 N ATOM 647 CZ ARG A 43 -9.587 -18.625 -3.341 1.00 0.00 C ATOM 648 NH1 ARG A 43 -9.089 -19.171 -2.245 1.00 0.00 N ATOM 649 NH2 ARG A 43 -9.954 -19.400 -4.348 1.00 0.00 N ATOM 0 H ARG A 43 -6.634 -13.398 -5.209 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.982 -14.181 -2.440 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -8.723 -13.618 -4.386 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -8.537 -15.325 -4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -9.288 -14.254 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.465 -14.725 -3.205 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.329 -16.569 -2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.992 -16.511 -1.512 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.132 -16.923 -4.290 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.812 -18.580 -1.461 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.982 -20.183 -2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.347 -18.986 -5.193 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.844 -20.412 -4.279 1.00 0.00 H new ATOM 663 N ASN A 44 -5.222 -16.038 -2.854 1.00 0.00 N ATOM 664 CA ASN A 44 -4.604 -17.343 -2.655 1.00 0.00 C ATOM 665 C ASN A 44 -3.840 -17.350 -1.336 1.00 0.00 C ATOM 666 O ASN A 44 -3.055 -18.253 -1.049 1.00 0.00 O ATOM 667 CB ASN A 44 -3.679 -17.715 -3.822 1.00 0.00 C ATOM 668 CG ASN A 44 -3.350 -19.201 -3.832 1.00 0.00 C ATOM 669 OD1 ASN A 44 -4.149 -20.026 -3.382 1.00 0.00 O ATOM 670 ND2 ASN A 44 -2.192 -19.561 -4.368 1.00 0.00 N ATOM 0 H ASN A 44 -4.719 -15.264 -2.421 1.00 0.00 H new ATOM 0 HA ASN A 44 -5.392 -18.095 -2.618 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.155 -17.442 -4.764 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.756 -17.139 -3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.938 -20.548 -4.418 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.555 -18.851 -4.731 1.00 0.00 H new ATOM 677 N LEU A 45 -4.088 -16.326 -0.530 1.00 0.00 N ATOM 678 CA LEU A 45 -3.470 -16.209 0.779 1.00 0.00 C ATOM 679 C LEU A 45 -4.467 -16.636 1.849 1.00 0.00 C ATOM 680 O LEU A 45 -5.000 -15.812 2.590 1.00 0.00 O ATOM 681 CB LEU A 45 -2.983 -14.775 1.037 1.00 0.00 C ATOM 682 CG LEU A 45 -1.703 -14.354 0.298 1.00 0.00 C ATOM 683 CD1 LEU A 45 -1.928 -14.266 -1.204 1.00 0.00 C ATOM 684 CD2 LEU A 45 -1.199 -13.024 0.835 1.00 0.00 C ATOM 0 H LEU A 45 -4.719 -15.560 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.599 -16.863 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.781 -14.086 0.761 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.816 -14.656 2.108 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.948 -15.120 0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.002 -13.966 -1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.240 -15.239 -1.583 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.704 -13.530 -1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.292 -12.737 0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.962 -12.260 0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.981 -13.120 1.899 1.00 0.00 H new ATOM 696 N GLU A 46 -4.722 -17.934 1.897 1.00 0.00 N ATOM 697 CA GLU A 46 -5.693 -18.505 2.819 1.00 0.00 C ATOM 698 C GLU A 46 -5.039 -18.867 4.150 1.00 0.00 C ATOM 699 O GLU A 46 -5.118 -18.051 5.088 1.00 0.00 O ATOM 700 CB GLU A 46 -6.352 -19.731 2.182 1.00 0.00 C ATOM 701 CG GLU A 46 -5.361 -20.682 1.527 1.00 0.00 C ATOM 702 CD GLU A 46 -6.031 -21.858 0.857 1.00 0.00 C ATOM 703 OE1 GLU A 46 -6.256 -22.883 1.532 1.00 0.00 O ATOM 704 OE2 GLU A 46 -6.323 -21.771 -0.354 1.00 0.00 O ATOM 0 H GLU A 46 -4.263 -18.621 1.299 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.461 -17.759 3.024 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.911 -20.271 2.946 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.073 -19.399 1.435 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.774 -20.135 0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.664 -21.048 2.281 1.00 0.00 H new TER 711 GLU A 46