USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=8 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 35 GLN : amide:sc= -1.32 K(o=-1.5,f=-9.5!) USER MOD Set 1.2: A 38 MET CE :methyl 171:sc= -0.21 (180deg=-0.503) USER MOD Single : A 1 GLY N :NH3+ 168:sc= 1.01 (180deg=0.952) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 17 SER OG : rot 180:sc= 0.143 USER MOD Single : A 19 GLN : amide:sc= -1.26 K(o=-1.3,f=-3.3!) USER MOD Single : A 23 MET CE :methyl -175:sc= 0 (180deg=-0.0309) USER MOD Single : A 37 SER OG : rot -31:sc= 0.175 USER MOD Single : A 39 GLN : amide:sc= -1.18 K(o=-1.2,f=-0.016) 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 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.349 4.851 -2.962 1.00 0.00 N ATOM 2 CA GLY A 1 -21.279 4.328 -1.936 1.00 0.00 C ATOM 3 C GLY A 1 -21.022 4.939 -0.578 1.00 0.00 C ATOM 4 O GLY A 1 -21.562 5.994 -0.252 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.418 4.270 -3.822 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.599 5.835 -3.188 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.375 4.817 -2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.306 4.534 -2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.177 3.245 -1.872 1.00 0.00 H new ATOM 10 N SER A 2 -20.189 4.283 0.211 1.00 0.00 N ATOM 11 CA SER A 2 -19.867 4.774 1.539 1.00 0.00 C ATOM 12 C SER A 2 -18.432 4.415 1.918 1.00 0.00 C ATOM 13 O SER A 2 -17.699 5.244 2.455 1.00 0.00 O ATOM 14 CB SER A 2 -20.851 4.198 2.561 1.00 0.00 C ATOM 15 OG SER A 2 -20.633 4.742 3.849 1.00 0.00 O ATOM 0 H SER A 2 -19.725 3.411 -0.044 1.00 0.00 H new ATOM 0 HA SER A 2 -19.953 5.861 1.538 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.872 4.408 2.244 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.745 3.114 2.599 1.00 0.00 H new ATOM 0 HG SER A 2 -21.277 4.357 4.480 1.00 0.00 H new ATOM 21 N LEU A 3 -18.026 3.184 1.615 1.00 0.00 N ATOM 22 CA LEU A 3 -16.685 2.715 1.957 1.00 0.00 C ATOM 23 C LEU A 3 -15.650 3.354 1.038 1.00 0.00 C ATOM 24 O LEU A 3 -14.471 3.445 1.376 1.00 0.00 O ATOM 25 CB LEU A 3 -16.612 1.190 1.855 1.00 0.00 C ATOM 26 CG LEU A 3 -17.589 0.434 2.757 1.00 0.00 C ATOM 27 CD1 LEU A 3 -17.456 -1.068 2.543 1.00 0.00 C ATOM 28 CD2 LEU A 3 -17.353 0.788 4.218 1.00 0.00 C ATOM 0 H LEU A 3 -18.605 2.495 1.135 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.468 3.007 2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.798 0.901 0.821 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.598 0.873 2.097 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.603 0.733 2.492 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.158 -1.592 3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.675 -1.308 1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.439 -1.381 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.058 0.240 4.844 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.334 0.519 4.498 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.498 1.859 4.361 1.00 0.00 H new ATOM 40 N ASP A 4 -16.123 3.814 -0.115 1.00 0.00 N ATOM 41 CA ASP A 4 -15.279 4.466 -1.116 1.00 0.00 C ATOM 42 C ASP A 4 -14.575 5.670 -0.514 1.00 0.00 C ATOM 43 O ASP A 4 -13.438 5.988 -0.864 1.00 0.00 O ATOM 44 CB ASP A 4 -16.129 4.932 -2.297 1.00 0.00 C ATOM 45 CG ASP A 4 -17.115 3.883 -2.761 1.00 0.00 C ATOM 46 OD1 ASP A 4 -18.139 3.679 -2.074 1.00 0.00 O ATOM 47 OD2 ASP A 4 -16.888 3.262 -3.819 1.00 0.00 O ATOM 0 H ASP A 4 -17.104 3.746 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.537 3.744 -1.457 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.672 5.834 -2.014 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.474 5.200 -3.126 1.00 0.00 H new ATOM 52 N GLU A 5 -15.278 6.335 0.395 1.00 0.00 N ATOM 53 CA GLU A 5 -14.759 7.508 1.081 1.00 0.00 C ATOM 54 C GLU A 5 -13.477 7.170 1.833 1.00 0.00 C ATOM 55 O GLU A 5 -12.493 7.910 1.777 1.00 0.00 O ATOM 56 CB GLU A 5 -15.814 8.038 2.048 1.00 0.00 C ATOM 57 CG GLU A 5 -15.437 9.340 2.724 1.00 0.00 C ATOM 58 CD GLU A 5 -16.493 9.788 3.702 1.00 0.00 C ATOM 59 OE1 GLU A 5 -17.561 10.251 3.250 1.00 0.00 O ATOM 60 OE2 GLU A 5 -16.272 9.659 4.924 1.00 0.00 O ATOM 0 H GLU A 5 -16.223 6.075 0.676 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.526 8.275 0.343 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -16.749 8.180 1.506 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.001 7.285 2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.487 9.218 3.245 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -15.289 10.112 1.969 1.00 0.00 H new ATOM 67 N ASP A 6 -13.489 6.034 2.518 1.00 0.00 N ATOM 68 CA ASP A 6 -12.329 5.588 3.273 1.00 0.00 C ATOM 69 C ASP A 6 -11.303 4.969 2.336 1.00 0.00 C ATOM 70 O ASP A 6 -10.098 5.088 2.554 1.00 0.00 O ATOM 71 CB ASP A 6 -12.733 4.586 4.356 1.00 0.00 C ATOM 72 CG ASP A 6 -11.572 4.219 5.257 1.00 0.00 C ATOM 73 OD1 ASP A 6 -11.114 5.092 6.026 1.00 0.00 O ATOM 74 OD2 ASP A 6 -11.120 3.054 5.212 1.00 0.00 O ATOM 0 H ASP A 6 -14.291 5.405 2.565 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.885 6.454 3.763 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.538 5.008 4.957 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -13.125 3.684 3.886 1.00 0.00 H new ATOM 79 N GLU A 7 -11.788 4.317 1.283 1.00 0.00 N ATOM 80 CA GLU A 7 -10.927 3.763 0.253 1.00 0.00 C ATOM 81 C GLU A 7 -9.969 4.813 -0.300 1.00 0.00 C ATOM 82 O GLU A 7 -8.787 4.539 -0.484 1.00 0.00 O ATOM 83 CB GLU A 7 -11.760 3.172 -0.884 1.00 0.00 C ATOM 84 CG GLU A 7 -11.757 1.656 -0.900 1.00 0.00 C ATOM 85 CD GLU A 7 -12.398 1.041 0.326 1.00 0.00 C ATOM 86 OE1 GLU A 7 -11.767 1.053 1.404 1.00 0.00 O ATOM 87 OE2 GLU A 7 -13.523 0.518 0.210 1.00 0.00 O ATOM 0 H GLU A 7 -12.783 4.161 1.124 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.336 2.971 0.713 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.787 3.526 -0.795 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.377 3.540 -1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.283 1.308 -1.789 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.729 1.303 -0.979 1.00 0.00 H new ATOM 94 N GLU A 8 -10.481 6.014 -0.552 1.00 0.00 N ATOM 95 CA GLU A 8 -9.656 7.095 -1.077 1.00 0.00 C ATOM 96 C GLU A 8 -8.545 7.471 -0.100 1.00 0.00 C ATOM 97 O GLU A 8 -7.428 7.777 -0.513 1.00 0.00 O ATOM 98 CB GLU A 8 -10.504 8.329 -1.398 1.00 0.00 C ATOM 99 CG GLU A 8 -11.404 8.167 -2.613 1.00 0.00 C ATOM 100 CD GLU A 8 -12.075 9.468 -3.001 1.00 0.00 C ATOM 101 OE1 GLU A 8 -11.387 10.357 -3.545 1.00 0.00 O ATOM 102 OE2 GLU A 8 -13.290 9.611 -2.764 1.00 0.00 O ATOM 0 H GLU A 8 -11.459 6.262 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.199 6.733 -1.998 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.121 8.567 -0.532 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.841 9.179 -1.561 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.816 7.798 -3.453 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.165 7.416 -2.403 1.00 0.00 H new ATOM 109 N ASP A 9 -8.849 7.435 1.188 1.00 0.00 N ATOM 110 CA ASP A 9 -7.865 7.775 2.208 1.00 0.00 C ATOM 111 C ASP A 9 -6.876 6.631 2.391 1.00 0.00 C ATOM 112 O ASP A 9 -5.677 6.849 2.558 1.00 0.00 O ATOM 113 CB ASP A 9 -8.554 8.089 3.538 1.00 0.00 C ATOM 114 CG ASP A 9 -7.567 8.524 4.604 1.00 0.00 C ATOM 115 OD1 ASP A 9 -7.256 9.733 4.675 1.00 0.00 O ATOM 116 OD2 ASP A 9 -7.099 7.662 5.375 1.00 0.00 O ATOM 0 H ASP A 9 -9.765 7.175 1.553 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.323 8.662 1.879 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.293 8.876 3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.094 7.207 3.883 1.00 0.00 H new ATOM 121 N LEU A 10 -7.391 5.411 2.349 1.00 0.00 N ATOM 122 CA LEU A 10 -6.561 4.222 2.474 1.00 0.00 C ATOM 123 C LEU A 10 -5.596 4.137 1.295 1.00 0.00 C ATOM 124 O LEU A 10 -4.395 3.944 1.479 1.00 0.00 O ATOM 125 CB LEU A 10 -7.454 2.971 2.561 1.00 0.00 C ATOM 126 CG LEU A 10 -6.785 1.677 3.051 1.00 0.00 C ATOM 127 CD1 LEU A 10 -5.909 1.055 1.974 1.00 0.00 C ATOM 128 CD2 LEU A 10 -5.977 1.946 4.308 1.00 0.00 C ATOM 0 H LEU A 10 -8.385 5.218 2.229 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.971 4.281 3.388 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.289 3.195 3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.874 2.784 1.573 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.574 0.962 3.284 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.453 0.142 2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.518 0.817 1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.127 1.759 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.509 1.021 4.644 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.206 2.686 4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.636 2.324 5.090 1.00 0.00 H new ATOM 140 N GLN A 11 -6.124 4.309 0.085 1.00 0.00 N ATOM 141 CA GLN A 11 -5.296 4.294 -1.115 1.00 0.00 C ATOM 142 C GLN A 11 -4.328 5.472 -1.107 1.00 0.00 C ATOM 143 O GLN A 11 -3.204 5.366 -1.598 1.00 0.00 O ATOM 144 CB GLN A 11 -6.160 4.320 -2.378 1.00 0.00 C ATOM 145 CG GLN A 11 -7.018 3.075 -2.550 1.00 0.00 C ATOM 146 CD GLN A 11 -7.778 3.062 -3.860 1.00 0.00 C ATOM 147 OE1 GLN A 11 -7.337 3.639 -4.854 1.00 0.00 O ATOM 148 NE2 GLN A 11 -8.922 2.399 -3.876 1.00 0.00 N ATOM 0 H GLN A 11 -7.118 4.460 -0.088 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.720 3.368 -1.119 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.807 5.197 -2.348 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.514 4.430 -3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.383 2.191 -2.495 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.726 3.010 -1.724 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.254 1.934 -3.031 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.473 2.353 -4.733 1.00 0.00 H new ATOM 157 N ARG A 12 -4.770 6.592 -0.543 1.00 0.00 N ATOM 158 CA ARG A 12 -3.901 7.745 -0.365 1.00 0.00 C ATOM 159 C ARG A 12 -2.722 7.370 0.519 1.00 0.00 C ATOM 160 O ARG A 12 -1.580 7.615 0.160 1.00 0.00 O ATOM 161 CB ARG A 12 -4.666 8.920 0.251 1.00 0.00 C ATOM 162 CG ARG A 12 -3.797 10.135 0.544 1.00 0.00 C ATOM 163 CD ARG A 12 -3.102 10.644 -0.709 1.00 0.00 C ATOM 164 NE ARG A 12 -2.245 11.795 -0.427 1.00 0.00 N ATOM 165 CZ ARG A 12 -1.629 12.518 -1.362 1.00 0.00 C ATOM 166 NH1 ARG A 12 -1.812 12.246 -2.650 1.00 0.00 N ATOM 167 NH2 ARG A 12 -0.851 13.532 -1.000 1.00 0.00 N ATOM 0 H ARG A 12 -5.723 6.723 -0.203 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.535 8.054 -1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.468 9.214 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.136 8.589 1.177 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.412 10.929 0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.050 9.876 1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.503 9.843 -1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.850 10.921 -1.452 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.110 12.062 0.548 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.427 11.481 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.338 12.803 -3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.728 13.753 -0.012 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.376 14.090 -1.710 1.00 0.00 H new ATOM 181 N ALA A 13 -3.014 6.761 1.666 1.00 0.00 N ATOM 182 CA ALA A 13 -1.981 6.319 2.597 1.00 0.00 C ATOM 183 C ALA A 13 -0.993 5.359 1.936 1.00 0.00 C ATOM 184 O ALA A 13 0.184 5.333 2.295 1.00 0.00 O ATOM 185 CB ALA A 13 -2.615 5.665 3.814 1.00 0.00 C ATOM 0 H ALA A 13 -3.966 6.562 1.974 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.423 7.201 2.912 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.834 5.340 4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.264 6.383 4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.203 4.803 3.499 1.00 0.00 H new ATOM 191 N LEU A 14 -1.473 4.578 0.973 1.00 0.00 N ATOM 192 CA LEU A 14 -0.614 3.649 0.244 1.00 0.00 C ATOM 193 C LEU A 14 0.378 4.411 -0.630 1.00 0.00 C ATOM 194 O LEU A 14 1.591 4.213 -0.530 1.00 0.00 O ATOM 195 CB LEU A 14 -1.461 2.713 -0.625 1.00 0.00 C ATOM 196 CG LEU A 14 -2.450 1.830 0.140 1.00 0.00 C ATOM 197 CD1 LEU A 14 -3.299 1.016 -0.824 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.712 0.909 1.102 1.00 0.00 C ATOM 0 H LEU A 14 -2.450 4.569 0.679 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.058 3.055 0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.017 3.315 -1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.792 2.070 -1.197 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.109 2.478 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.995 0.395 -0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.858 1.689 -1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.653 0.380 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.432 0.289 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.028 0.271 0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.147 1.507 1.817 1.00 0.00 H new ATOM 210 N ALA A 15 -0.140 5.304 -1.464 1.00 0.00 N ATOM 211 CA ALA A 15 0.709 6.128 -2.314 1.00 0.00 C ATOM 212 C ALA A 15 1.590 7.021 -1.451 1.00 0.00 C ATOM 213 O ALA A 15 2.759 7.252 -1.758 1.00 0.00 O ATOM 214 CB ALA A 15 -0.138 6.963 -3.259 1.00 0.00 C ATOM 0 H ALA A 15 -1.140 5.476 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 15 1.347 5.480 -2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.511 7.573 -3.887 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.737 6.305 -3.888 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.797 7.611 -2.681 1.00 0.00 H new ATOM 220 N LEU A 16 1.009 7.484 -0.353 1.00 0.00 N ATOM 221 CA LEU A 16 1.705 8.289 0.636 1.00 0.00 C ATOM 222 C LEU A 16 2.933 7.539 1.144 1.00 0.00 C ATOM 223 O LEU A 16 4.041 8.061 1.117 1.00 0.00 O ATOM 224 CB LEU A 16 0.737 8.610 1.787 1.00 0.00 C ATOM 225 CG LEU A 16 1.153 9.727 2.748 1.00 0.00 C ATOM 226 CD1 LEU A 16 -0.063 10.220 3.511 1.00 0.00 C ATOM 227 CD2 LEU A 16 2.208 9.240 3.730 1.00 0.00 C ATOM 0 H LEU A 16 0.031 7.308 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 16 2.044 9.223 0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.228 8.875 1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.587 7.700 2.368 1.00 0.00 H new ATOM 0 HG LEU A 16 1.579 10.542 2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.234 11.015 4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.803 10.603 2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.495 9.396 4.079 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.485 10.054 4.400 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.807 8.410 4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.089 8.906 3.182 1.00 0.00 H new ATOM 239 N SER A 17 2.721 6.302 1.582 1.00 0.00 N ATOM 240 CA SER A 17 3.796 5.454 2.096 1.00 0.00 C ATOM 241 C SER A 17 4.906 5.277 1.058 1.00 0.00 C ATOM 242 O SER A 17 6.088 5.208 1.398 1.00 0.00 O ATOM 243 CB SER A 17 3.228 4.087 2.499 1.00 0.00 C ATOM 244 OG SER A 17 4.217 3.260 3.086 1.00 0.00 O ATOM 0 H SER A 17 1.803 5.858 1.592 1.00 0.00 H new ATOM 0 HA SER A 17 4.229 5.940 2.970 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.407 4.227 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.814 3.592 1.621 1.00 0.00 H new ATOM 0 HG SER A 17 3.819 2.399 3.331 1.00 0.00 H new ATOM 250 N ARG A 18 4.521 5.216 -0.208 1.00 0.00 N ATOM 251 CA ARG A 18 5.484 5.025 -1.287 1.00 0.00 C ATOM 252 C ARG A 18 6.308 6.289 -1.534 1.00 0.00 C ATOM 253 O ARG A 18 7.514 6.214 -1.761 1.00 0.00 O ATOM 254 CB ARG A 18 4.779 4.598 -2.572 1.00 0.00 C ATOM 255 CG ARG A 18 4.127 3.230 -2.480 1.00 0.00 C ATOM 256 CD ARG A 18 3.477 2.837 -3.794 1.00 0.00 C ATOM 257 NE ARG A 18 4.442 2.806 -4.890 1.00 0.00 N ATOM 258 CZ ARG A 18 4.108 2.800 -6.176 1.00 0.00 C ATOM 259 NH1 ARG A 18 2.831 2.813 -6.535 1.00 0.00 N ATOM 260 NH2 ARG A 18 5.055 2.778 -7.106 1.00 0.00 N ATOM 0 H ARG A 18 3.552 5.296 -0.515 1.00 0.00 H new ATOM 0 HA ARG A 18 6.166 4.232 -0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.019 5.338 -2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.501 4.593 -3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.875 2.486 -2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.377 3.235 -1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.013 1.856 -3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.681 3.543 -4.031 1.00 0.00 H new ATOM 0 HE ARG A 18 5.434 2.788 -4.653 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.101 2.828 -5.823 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.579 2.808 -7.523 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.038 2.766 -6.833 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.800 2.773 -8.094 1.00 0.00 H new ATOM 274 N GLN A 19 5.659 7.447 -1.478 1.00 0.00 N ATOM 275 CA GLN A 19 6.349 8.717 -1.685 1.00 0.00 C ATOM 276 C GLN A 19 7.102 9.125 -0.422 1.00 0.00 C ATOM 277 O GLN A 19 7.926 10.040 -0.443 1.00 0.00 O ATOM 278 CB GLN A 19 5.369 9.819 -2.111 1.00 0.00 C ATOM 279 CG GLN A 19 4.273 10.100 -1.096 1.00 0.00 C ATOM 280 CD GLN A 19 3.332 11.209 -1.530 1.00 0.00 C ATOM 281 OE1 GLN A 19 2.150 11.197 -1.192 1.00 0.00 O ATOM 282 NE2 GLN A 19 3.853 12.185 -2.261 1.00 0.00 N ATOM 0 H GLN A 19 4.660 7.534 -1.292 1.00 0.00 H new ATOM 0 HA GLN A 19 7.069 8.582 -2.492 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.927 10.738 -2.291 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.909 9.535 -3.058 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.699 9.189 -0.928 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.728 10.370 -0.143 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.839 12.157 -2.520 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.268 12.963 -2.564 1.00 0.00 H new ATOM 291 N GLU A 20 6.794 8.454 0.684 1.00 0.00 N ATOM 292 CA GLU A 20 7.541 8.630 1.922 1.00 0.00 C ATOM 293 C GLU A 20 8.982 8.187 1.728 1.00 0.00 C ATOM 294 O GLU A 20 9.910 8.983 1.853 1.00 0.00 O ATOM 295 CB GLU A 20 6.905 7.827 3.061 1.00 0.00 C ATOM 296 CG GLU A 20 5.633 8.445 3.609 1.00 0.00 C ATOM 297 CD GLU A 20 5.860 9.811 4.217 1.00 0.00 C ATOM 298 OE1 GLU A 20 5.796 10.813 3.479 1.00 0.00 O ATOM 299 OE2 GLU A 20 6.104 9.885 5.441 1.00 0.00 O ATOM 0 H GLU A 20 6.029 7.782 0.746 1.00 0.00 H new ATOM 0 HA GLU A 20 7.518 9.687 2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.685 6.821 2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.628 7.728 3.871 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.899 8.527 2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.208 7.783 4.363 1.00 0.00 H new ATOM 306 N ILE A 21 9.154 6.915 1.395 1.00 0.00 N ATOM 307 CA ILE A 21 10.477 6.342 1.208 1.00 0.00 C ATOM 308 C ILE A 21 10.526 5.549 -0.092 1.00 0.00 C ATOM 309 O ILE A 21 10.040 4.421 -0.152 1.00 0.00 O ATOM 310 CB ILE A 21 10.874 5.400 2.365 1.00 0.00 C ATOM 311 CG1 ILE A 21 10.689 6.086 3.722 1.00 0.00 C ATOM 312 CG2 ILE A 21 12.317 4.942 2.197 1.00 0.00 C ATOM 313 CD1 ILE A 21 11.668 7.206 3.979 1.00 0.00 C ATOM 0 H ILE A 21 8.388 6.258 1.248 1.00 0.00 H new ATOM 0 HA ILE A 21 11.179 7.175 1.180 1.00 0.00 H new ATOM 0 HB ILE A 21 10.219 4.529 2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.675 6.482 3.783 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.789 5.341 4.511 1.00 0.00 H new ATOM 0 HG21 ILE A 21 12.586 4.278 3.019 1.00 0.00 H new ATOM 0 HG22 ILE A 21 12.422 4.410 1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 21 12.977 5.810 2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.473 7.642 4.959 1.00 0.00 H new ATOM 0 HD12 ILE A 21 12.685 6.814 3.952 1.00 0.00 H new ATOM 0 HD13 ILE A 21 11.554 7.972 3.212 1.00 0.00 H new ATOM 325 N ASP A 22 11.115 6.131 -1.127 1.00 0.00 N ATOM 326 CA ASP A 22 11.214 5.458 -2.422 1.00 0.00 C ATOM 327 C ASP A 22 12.539 4.705 -2.536 1.00 0.00 C ATOM 328 O ASP A 22 12.958 4.318 -3.626 1.00 0.00 O ATOM 329 CB ASP A 22 11.059 6.458 -3.581 1.00 0.00 C ATOM 330 CG ASP A 22 12.203 7.448 -3.688 1.00 0.00 C ATOM 331 OD1 ASP A 22 12.274 8.375 -2.861 1.00 0.00 O ATOM 332 OD2 ASP A 22 13.032 7.313 -4.615 1.00 0.00 O ATOM 0 H ASP A 22 11.530 7.062 -1.100 1.00 0.00 H new ATOM 0 HA ASP A 22 10.399 4.738 -2.489 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.979 5.906 -4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.126 7.007 -3.454 1.00 0.00 H new ATOM 337 N MET A 23 13.177 4.486 -1.392 1.00 0.00 N ATOM 338 CA MET A 23 14.454 3.779 -1.335 1.00 0.00 C ATOM 339 C MET A 23 14.255 2.284 -1.570 1.00 0.00 C ATOM 340 O MET A 23 13.574 1.611 -0.790 1.00 0.00 O ATOM 341 CB MET A 23 15.118 4.006 0.027 1.00 0.00 C ATOM 342 CG MET A 23 16.471 3.327 0.169 1.00 0.00 C ATOM 343 SD MET A 23 17.677 3.926 -1.027 1.00 0.00 S ATOM 344 CE MET A 23 19.064 2.848 -0.667 1.00 0.00 C ATOM 0 H MET A 23 12.828 4.790 -0.483 1.00 0.00 H new ATOM 0 HA MET A 23 15.099 4.171 -2.121 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.241 5.077 0.187 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.454 3.640 0.810 1.00 0.00 H new ATOM 0 HG2 MET A 23 16.852 3.492 1.177 1.00 0.00 H new ATOM 0 HG3 MET A 23 16.348 2.251 0.047 1.00 0.00 H new ATOM 0 HE1 MET A 23 19.924 3.150 -1.264 1.00 0.00 H new ATOM 0 HE2 MET A 23 19.314 2.918 0.392 1.00 0.00 H new ATOM 0 HE3 MET A 23 18.798 1.819 -0.909 1.00 0.00 H new ATOM 354 N GLU A 24 14.860 1.763 -2.630 1.00 0.00 N ATOM 355 CA GLU A 24 14.701 0.358 -2.985 1.00 0.00 C ATOM 356 C GLU A 24 15.699 -0.522 -2.232 1.00 0.00 C ATOM 357 O GLU A 24 16.671 -1.020 -2.800 1.00 0.00 O ATOM 358 CB GLU A 24 14.841 0.160 -4.497 1.00 0.00 C ATOM 359 CG GLU A 24 13.861 0.996 -5.303 1.00 0.00 C ATOM 360 CD GLU A 24 13.715 0.527 -6.735 1.00 0.00 C ATOM 361 OE1 GLU A 24 14.657 -0.090 -7.271 1.00 0.00 O ATOM 362 OE2 GLU A 24 12.641 0.765 -7.331 1.00 0.00 O ATOM 0 H GLU A 24 15.465 2.292 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 24 13.697 0.053 -2.689 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.858 0.413 -4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.691 -0.893 -4.734 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.885 0.970 -4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.191 2.035 -5.299 1.00 0.00 H new ATOM 369 N ASP A 25 15.447 -0.693 -0.944 1.00 0.00 N ATOM 370 CA ASP A 25 16.242 -1.579 -0.100 1.00 0.00 C ATOM 371 C ASP A 25 15.290 -2.325 0.838 1.00 0.00 C ATOM 372 O ASP A 25 14.233 -2.764 0.398 1.00 0.00 O ATOM 373 CB ASP A 25 17.285 -0.770 0.684 1.00 0.00 C ATOM 374 CG ASP A 25 18.342 -1.646 1.330 1.00 0.00 C ATOM 375 OD1 ASP A 25 19.194 -2.192 0.600 1.00 0.00 O ATOM 376 OD2 ASP A 25 18.313 -1.797 2.570 1.00 0.00 O ATOM 0 H ASP A 25 14.687 -0.223 -0.452 1.00 0.00 H new ATOM 0 HA ASP A 25 16.786 -2.301 -0.709 1.00 0.00 H new ATOM 0 HB2 ASP A 25 17.768 -0.061 0.012 1.00 0.00 H new ATOM 0 HB3 ASP A 25 16.782 -0.187 1.455 1.00 0.00 H new ATOM 381 N GLU A 26 15.637 -2.457 2.115 1.00 0.00 N ATOM 382 CA GLU A 26 14.710 -3.032 3.089 1.00 0.00 C ATOM 383 C GLU A 26 13.458 -2.170 3.192 1.00 0.00 C ATOM 384 O GLU A 26 12.370 -2.658 3.487 1.00 0.00 O ATOM 385 CB GLU A 26 15.369 -3.174 4.463 1.00 0.00 C ATOM 386 CG GLU A 26 16.403 -4.283 4.517 1.00 0.00 C ATOM 387 CD GLU A 26 15.829 -5.615 4.083 1.00 0.00 C ATOM 388 OE1 GLU A 26 15.218 -6.309 4.921 1.00 0.00 O ATOM 389 OE2 GLU A 26 15.976 -5.967 2.898 1.00 0.00 O ATOM 0 H GLU A 26 16.541 -2.178 2.498 1.00 0.00 H new ATOM 0 HA GLU A 26 14.431 -4.028 2.745 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.844 -2.230 4.731 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.599 -3.367 5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 26 17.245 -4.025 3.875 1.00 0.00 H new ATOM 0 HG3 GLU A 26 16.790 -4.369 5.532 1.00 0.00 H new ATOM 396 N GLU A 27 13.631 -0.881 2.922 1.00 0.00 N ATOM 397 CA GLU A 27 12.518 0.054 2.868 1.00 0.00 C ATOM 398 C GLU A 27 11.545 -0.330 1.763 1.00 0.00 C ATOM 399 O GLU A 27 10.338 -0.121 1.884 1.00 0.00 O ATOM 400 CB GLU A 27 13.035 1.467 2.620 1.00 0.00 C ATOM 401 CG GLU A 27 13.799 2.045 3.791 1.00 0.00 C ATOM 402 CD GLU A 27 12.925 2.222 5.013 1.00 0.00 C ATOM 403 OE1 GLU A 27 11.747 2.605 4.859 1.00 0.00 O ATOM 404 OE2 GLU A 27 13.422 2.002 6.137 1.00 0.00 O ATOM 0 H GLU A 27 14.541 -0.459 2.736 1.00 0.00 H new ATOM 0 HA GLU A 27 11.996 0.019 3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.682 1.460 1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.192 2.118 2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.635 1.390 4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.222 3.008 3.507 1.00 0.00 H new ATOM 411 N ALA A 28 12.078 -0.914 0.697 1.00 0.00 N ATOM 412 CA ALA A 28 11.272 -1.270 -0.462 1.00 0.00 C ATOM 413 C ALA A 28 10.295 -2.380 -0.120 1.00 0.00 C ATOM 414 O ALA A 28 9.241 -2.478 -0.729 1.00 0.00 O ATOM 415 CB ALA A 28 12.150 -1.685 -1.630 1.00 0.00 C ATOM 0 H ALA A 28 13.066 -1.151 0.612 1.00 0.00 H new ATOM 0 HA ALA A 28 10.705 -0.387 -0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.522 -1.946 -2.482 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.807 -0.859 -1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.751 -2.548 -1.345 1.00 0.00 H new ATOM 421 N ASP A 29 10.642 -3.201 0.867 1.00 0.00 N ATOM 422 CA ASP A 29 9.758 -4.274 1.317 1.00 0.00 C ATOM 423 C ASP A 29 8.424 -3.705 1.774 1.00 0.00 C ATOM 424 O ASP A 29 7.360 -4.197 1.398 1.00 0.00 O ATOM 425 CB ASP A 29 10.405 -5.065 2.460 1.00 0.00 C ATOM 426 CG ASP A 29 9.442 -6.038 3.115 1.00 0.00 C ATOM 427 OD1 ASP A 29 9.229 -7.137 2.566 1.00 0.00 O ATOM 428 OD2 ASP A 29 8.889 -5.704 4.186 1.00 0.00 O ATOM 0 H ASP A 29 11.527 -3.145 1.370 1.00 0.00 H new ATOM 0 HA ASP A 29 9.588 -4.948 0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.265 -5.614 2.076 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.780 -4.370 3.211 1.00 0.00 H new ATOM 433 N LEU A 30 8.490 -2.642 2.564 1.00 0.00 N ATOM 434 CA LEU A 30 7.293 -1.991 3.075 1.00 0.00 C ATOM 435 C LEU A 30 6.489 -1.378 1.938 1.00 0.00 C ATOM 436 O LEU A 30 5.263 -1.484 1.902 1.00 0.00 O ATOM 437 CB LEU A 30 7.651 -0.905 4.100 1.00 0.00 C ATOM 438 CG LEU A 30 8.096 -1.408 5.480 1.00 0.00 C ATOM 439 CD1 LEU A 30 9.427 -2.139 5.398 1.00 0.00 C ATOM 440 CD2 LEU A 30 8.185 -0.249 6.462 1.00 0.00 C ATOM 0 H LEU A 30 9.364 -2.211 2.866 1.00 0.00 H new ATOM 0 HA LEU A 30 6.688 -2.751 3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.448 -0.289 3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.784 -0.258 4.233 1.00 0.00 H new ATOM 0 HG LEU A 30 7.348 -2.115 5.838 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.715 -2.483 6.391 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.331 -2.996 4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.190 -1.463 5.013 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.502 -0.621 7.436 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.909 0.480 6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.208 0.225 6.555 1.00 0.00 H new ATOM 452 N ARG A 31 7.190 -0.757 0.997 1.00 0.00 N ATOM 453 CA ARG A 31 6.535 -0.088 -0.125 1.00 0.00 C ATOM 454 C ARG A 31 5.981 -1.122 -1.100 1.00 0.00 C ATOM 455 O ARG A 31 4.973 -0.892 -1.765 1.00 0.00 O ATOM 456 CB ARG A 31 7.519 0.844 -0.852 1.00 0.00 C ATOM 457 CG ARG A 31 8.497 1.556 0.074 1.00 0.00 C ATOM 458 CD ARG A 31 7.792 2.375 1.145 1.00 0.00 C ATOM 459 NE ARG A 31 8.668 2.628 2.292 1.00 0.00 N ATOM 460 CZ ARG A 31 8.228 2.930 3.514 1.00 0.00 C ATOM 461 NH1 ARG A 31 6.933 3.124 3.724 1.00 0.00 N ATOM 462 NH2 ARG A 31 9.080 3.057 4.523 1.00 0.00 N ATOM 0 H ARG A 31 8.208 -0.702 0.986 1.00 0.00 H new ATOM 0 HA ARG A 31 5.713 0.513 0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.083 0.262 -1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.953 1.591 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.143 0.819 0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.140 2.210 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.463 3.324 0.721 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.898 1.848 1.478 1.00 0.00 H new ATOM 0 HE ARG A 31 9.676 2.570 2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.273 3.042 2.951 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.597 3.355 4.659 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.079 2.923 4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.736 3.288 5.455 1.00 0.00 H new ATOM 476 N ARG A 32 6.647 -2.268 -1.160 1.00 0.00 N ATOM 477 CA ARG A 32 6.255 -3.368 -2.032 1.00 0.00 C ATOM 478 C ARG A 32 5.009 -4.054 -1.491 1.00 0.00 C ATOM 479 O ARG A 32 4.119 -4.438 -2.249 1.00 0.00 O ATOM 480 CB ARG A 32 7.408 -4.365 -2.145 1.00 0.00 C ATOM 481 CG ARG A 32 7.204 -5.464 -3.172 1.00 0.00 C ATOM 482 CD ARG A 32 8.450 -6.328 -3.271 1.00 0.00 C ATOM 483 NE ARG A 32 8.347 -7.366 -4.293 1.00 0.00 N ATOM 484 CZ ARG A 32 9.397 -7.864 -4.941 1.00 0.00 C ATOM 485 NH1 ARG A 32 10.615 -7.399 -4.684 1.00 0.00 N ATOM 486 NH2 ARG A 32 9.231 -8.825 -5.839 1.00 0.00 N ATOM 0 H ARG A 32 7.479 -2.462 -0.602 1.00 0.00 H new ATOM 0 HA ARG A 32 6.025 -2.976 -3.023 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.318 -3.819 -2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.569 -4.824 -1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.348 -6.078 -2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.978 -5.026 -4.144 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.308 -5.693 -3.491 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.639 -6.795 -2.305 1.00 0.00 H new ATOM 0 HE ARG A 32 7.421 -7.728 -4.522 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.744 -6.662 -3.991 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.421 -7.779 -5.180 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.297 -9.184 -6.035 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.038 -9.205 -6.334 1.00 0.00 H new ATOM 500 N ALA A 33 4.948 -4.204 -0.172 1.00 0.00 N ATOM 501 CA ALA A 33 3.754 -4.732 0.473 1.00 0.00 C ATOM 502 C ALA A 33 2.575 -3.799 0.230 1.00 0.00 C ATOM 503 O ALA A 33 1.443 -4.242 0.034 1.00 0.00 O ATOM 504 CB ALA A 33 3.983 -4.924 1.963 1.00 0.00 C ATOM 0 H ALA A 33 5.707 -3.969 0.467 1.00 0.00 H new ATOM 0 HA ALA A 33 3.528 -5.706 0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.077 -5.319 2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.804 -5.625 2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.233 -3.966 2.419 1.00 0.00 H new ATOM 510 N ILE A 34 2.861 -2.502 0.222 1.00 0.00 N ATOM 511 CA ILE A 34 1.858 -1.491 -0.083 1.00 0.00 C ATOM 512 C ILE A 34 1.480 -1.558 -1.562 1.00 0.00 C ATOM 513 O ILE A 34 0.319 -1.392 -1.923 1.00 0.00 O ATOM 514 CB ILE A 34 2.362 -0.069 0.291 1.00 0.00 C ATOM 515 CG1 ILE A 34 1.947 0.297 1.712 1.00 0.00 C ATOM 516 CG2 ILE A 34 1.819 0.980 -0.662 1.00 0.00 C ATOM 517 CD1 ILE A 34 2.263 -0.754 2.755 1.00 0.00 C ATOM 0 H ILE A 34 3.787 -2.125 0.425 1.00 0.00 H new ATOM 0 HA ILE A 34 0.971 -1.696 0.517 1.00 0.00 H new ATOM 0 HB ILE A 34 3.449 -0.088 0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.442 1.227 1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.874 0.490 1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.191 1.963 -0.372 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.146 0.754 -1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.730 0.978 -0.623 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.932 -0.406 3.734 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.747 -1.681 2.506 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.338 -0.932 2.778 1.00 0.00 H new ATOM 529 N GLN A 35 2.474 -1.831 -2.401 1.00 0.00 N ATOM 530 CA GLN A 35 2.269 -1.959 -3.842 1.00 0.00 C ATOM 531 C GLN A 35 1.297 -3.100 -4.142 1.00 0.00 C ATOM 532 O GLN A 35 0.459 -3.005 -5.040 1.00 0.00 O ATOM 533 CB GLN A 35 3.613 -2.211 -4.537 1.00 0.00 C ATOM 534 CG GLN A 35 3.544 -2.214 -6.056 1.00 0.00 C ATOM 535 CD GLN A 35 3.241 -0.849 -6.641 1.00 0.00 C ATOM 536 OE1 GLN A 35 2.551 -0.035 -6.032 1.00 0.00 O ATOM 537 NE2 GLN A 35 3.771 -0.579 -7.823 1.00 0.00 N ATOM 0 H GLN A 35 3.440 -1.969 -2.105 1.00 0.00 H new ATOM 0 HA GLN A 35 1.840 -1.032 -4.222 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.322 -1.446 -4.219 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.007 -3.170 -4.201 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.493 -2.571 -6.456 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.777 -2.919 -6.377 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.339 -1.280 -8.299 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.612 0.330 -8.258 1.00 0.00 H new ATOM 546 N LEU A 36 1.413 -4.169 -3.369 1.00 0.00 N ATOM 547 CA LEU A 36 0.532 -5.313 -3.492 1.00 0.00 C ATOM 548 C LEU A 36 -0.845 -4.967 -2.926 1.00 0.00 C ATOM 549 O LEU A 36 -1.864 -5.175 -3.579 1.00 0.00 O ATOM 550 CB LEU A 36 1.179 -6.516 -2.771 1.00 0.00 C ATOM 551 CG LEU A 36 0.336 -7.796 -2.636 1.00 0.00 C ATOM 552 CD1 LEU A 36 -0.638 -7.673 -1.474 1.00 0.00 C ATOM 553 CD2 LEU A 36 -0.402 -8.109 -3.933 1.00 0.00 C ATOM 0 H LEU A 36 2.121 -4.265 -2.641 1.00 0.00 H new ATOM 0 HA LEU A 36 0.389 -5.582 -4.539 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.097 -6.771 -3.299 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.466 -6.194 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 36 1.012 -8.626 -2.431 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.226 -8.587 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.083 -7.516 -0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.304 -6.827 -1.646 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.989 -9.019 -3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.065 -7.281 -4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.320 -8.251 -4.737 1.00 0.00 H new ATOM 565 N SER A 37 -0.861 -4.415 -1.722 1.00 0.00 N ATOM 566 CA SER A 37 -2.104 -4.058 -1.042 1.00 0.00 C ATOM 567 C SER A 37 -2.841 -2.917 -1.759 1.00 0.00 C ATOM 568 O SER A 37 -3.991 -2.613 -1.438 1.00 0.00 O ATOM 569 CB SER A 37 -1.802 -3.667 0.410 1.00 0.00 C ATOM 570 OG SER A 37 -2.993 -3.424 1.137 1.00 0.00 O ATOM 0 H SER A 37 -0.019 -4.201 -1.188 1.00 0.00 H new ATOM 0 HA SER A 37 -2.760 -4.928 -1.059 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.235 -4.463 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.176 -2.775 0.426 1.00 0.00 H new ATOM 0 HG SER A 37 -3.679 -3.070 0.533 1.00 0.00 H new ATOM 576 N MET A 38 -2.175 -2.285 -2.722 1.00 0.00 N ATOM 577 CA MET A 38 -2.770 -1.205 -3.484 1.00 0.00 C ATOM 578 C MET A 38 -3.741 -1.755 -4.521 1.00 0.00 C ATOM 579 O MET A 38 -4.682 -1.076 -4.936 1.00 0.00 O ATOM 580 CB MET A 38 -1.673 -0.385 -4.165 1.00 0.00 C ATOM 581 CG MET A 38 -2.210 0.777 -4.974 1.00 0.00 C ATOM 582 SD MET A 38 -0.927 1.672 -5.876 1.00 0.00 S ATOM 583 CE MET A 38 -0.425 0.428 -7.064 1.00 0.00 C ATOM 0 H MET A 38 -1.217 -2.509 -2.990 1.00 0.00 H new ATOM 0 HA MET A 38 -3.325 -0.559 -2.804 1.00 0.00 H new ATOM 0 HB2 MET A 38 -0.989 -0.005 -3.406 1.00 0.00 H new ATOM 0 HB3 MET A 38 -1.094 -1.037 -4.819 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.951 0.406 -5.682 1.00 0.00 H new ATOM 0 HG3 MET A 38 -2.725 1.468 -4.307 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.246 0.875 -7.797 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.090 -0.382 -6.547 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.305 0.033 -7.571 1.00 0.00 H new ATOM 593 N GLN A 39 -3.517 -2.991 -4.930 1.00 0.00 N ATOM 594 CA GLN A 39 -4.363 -3.626 -5.925 1.00 0.00 C ATOM 595 C GLN A 39 -5.207 -4.719 -5.279 1.00 0.00 C ATOM 596 O GLN A 39 -4.972 -5.097 -4.131 1.00 0.00 O ATOM 597 CB GLN A 39 -3.517 -4.195 -7.067 1.00 0.00 C ATOM 598 CG GLN A 39 -2.459 -5.184 -6.615 1.00 0.00 C ATOM 599 CD GLN A 39 -1.570 -5.658 -7.749 1.00 0.00 C ATOM 600 OE1 GLN A 39 -1.082 -6.786 -7.734 1.00 0.00 O ATOM 601 NE2 GLN A 39 -1.345 -4.801 -8.732 1.00 0.00 N ATOM 0 H GLN A 39 -2.755 -3.576 -4.588 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.033 -2.875 -6.343 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.175 -4.685 -7.784 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.031 -3.372 -7.591 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.841 -4.721 -5.845 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.946 -6.045 -6.158 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.769 -3.874 -8.707 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.748 -5.068 -9.514 1.00 0.00 H new ATOM 610 N GLY A 40 -6.187 -5.219 -6.012 1.00 0.00 N ATOM 611 CA GLY A 40 -7.066 -6.233 -5.473 1.00 0.00 C ATOM 612 C GLY A 40 -8.489 -5.736 -5.331 1.00 0.00 C ATOM 613 O GLY A 40 -9.334 -6.403 -4.734 1.00 0.00 O ATOM 0 H GLY A 40 -6.390 -4.941 -6.972 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.051 -7.108 -6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.695 -6.553 -4.499 1.00 0.00 H new ATOM 617 N SER A 41 -8.761 -4.563 -5.887 1.00 0.00 N ATOM 618 CA SER A 41 -10.096 -3.983 -5.841 1.00 0.00 C ATOM 619 C SER A 41 -10.923 -4.451 -7.038 1.00 0.00 C ATOM 620 O SER A 41 -11.734 -3.704 -7.592 1.00 0.00 O ATOM 621 CB SER A 41 -10.002 -2.458 -5.820 1.00 0.00 C ATOM 622 OG SER A 41 -9.153 -2.017 -4.771 1.00 0.00 O ATOM 0 H SER A 41 -8.072 -3.993 -6.377 1.00 0.00 H new ATOM 0 HA SER A 41 -10.593 -4.317 -4.930 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.621 -2.100 -6.776 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.996 -2.030 -5.693 1.00 0.00 H new ATOM 0 HG SER A 41 -9.106 -1.038 -4.778 1.00 0.00 H new ATOM 628 N SER A 42 -10.698 -5.697 -7.427 1.00 0.00 N ATOM 629 CA SER A 42 -11.416 -6.311 -8.528 1.00 0.00 C ATOM 630 C SER A 42 -11.889 -7.703 -8.128 1.00 0.00 C ATOM 631 O SER A 42 -11.087 -8.559 -7.757 1.00 0.00 O ATOM 632 CB SER A 42 -10.522 -6.384 -9.766 1.00 0.00 C ATOM 633 OG SER A 42 -10.103 -5.093 -10.168 1.00 0.00 O ATOM 0 H SER A 42 -10.011 -6.309 -6.986 1.00 0.00 H new ATOM 0 HA SER A 42 -12.287 -5.701 -8.768 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.650 -7.003 -9.553 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.063 -6.865 -10.581 1.00 0.00 H new ATOM 0 HG SER A 42 -9.531 -5.167 -10.961 1.00 0.00 H new ATOM 639 N ARG A 43 -13.194 -7.927 -8.206 1.00 0.00 N ATOM 640 CA ARG A 43 -13.780 -9.195 -7.780 1.00 0.00 C ATOM 641 C ARG A 43 -13.749 -10.223 -8.911 1.00 0.00 C ATOM 642 O ARG A 43 -14.603 -11.103 -8.987 1.00 0.00 O ATOM 643 CB ARG A 43 -15.221 -8.983 -7.307 1.00 0.00 C ATOM 644 CG ARG A 43 -15.518 -9.603 -5.949 1.00 0.00 C ATOM 645 CD ARG A 43 -15.202 -11.092 -5.930 1.00 0.00 C ATOM 646 NE ARG A 43 -15.494 -11.700 -4.637 1.00 0.00 N ATOM 647 CZ ARG A 43 -15.219 -12.967 -4.328 1.00 0.00 C ATOM 648 NH1 ARG A 43 -14.544 -13.727 -5.188 1.00 0.00 N ATOM 649 NH2 ARG A 43 -15.593 -13.459 -3.152 1.00 0.00 N ATOM 0 H ARG A 43 -13.868 -7.249 -8.560 1.00 0.00 H new ATOM 0 HA ARG A 43 -13.184 -9.578 -6.951 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -15.425 -7.913 -7.260 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -15.902 -9.405 -8.046 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -14.932 -9.097 -5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -16.568 -9.450 -5.701 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -15.781 -11.595 -6.705 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -14.149 -11.242 -6.171 1.00 0.00 H new ATOM 0 HE ARG A 43 -15.936 -11.119 -3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -14.239 -13.339 -6.081 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -14.332 -14.697 -4.954 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -16.090 -12.867 -2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -15.383 -14.429 -2.915 1.00 0.00 H new ATOM 663 N ASN A 44 -12.765 -10.106 -9.790 1.00 0.00 N ATOM 664 CA ASN A 44 -12.603 -11.046 -10.892 1.00 0.00 C ATOM 665 C ASN A 44 -11.245 -10.843 -11.543 1.00 0.00 C ATOM 666 O ASN A 44 -10.367 -11.703 -11.456 1.00 0.00 O ATOM 667 CB ASN A 44 -13.711 -10.872 -11.938 1.00 0.00 C ATOM 668 CG ASN A 44 -13.662 -11.942 -13.012 1.00 0.00 C ATOM 669 OD1 ASN A 44 -12.976 -11.796 -14.024 1.00 0.00 O ATOM 670 ND2 ASN A 44 -14.400 -13.021 -12.807 1.00 0.00 N ATOM 0 H ASN A 44 -12.063 -9.366 -9.762 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.671 -12.057 -10.490 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -14.682 -10.901 -11.444 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.619 -9.890 -12.402 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -14.414 -13.769 -13.501 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -14.955 -13.105 -11.955 1.00 0.00 H new ATOM 677 N LEU A 45 -11.077 -9.688 -12.177 1.00 0.00 N ATOM 678 CA LEU A 45 -9.826 -9.341 -12.841 1.00 0.00 C ATOM 679 C LEU A 45 -9.815 -7.860 -13.192 1.00 0.00 C ATOM 680 O LEU A 45 -8.900 -7.124 -12.822 1.00 0.00 O ATOM 681 CB LEU A 45 -9.643 -10.176 -14.114 1.00 0.00 C ATOM 682 CG LEU A 45 -8.390 -9.861 -14.938 1.00 0.00 C ATOM 683 CD1 LEU A 45 -7.131 -10.123 -14.126 1.00 0.00 C ATOM 684 CD2 LEU A 45 -8.377 -10.678 -16.219 1.00 0.00 C ATOM 0 H LEU A 45 -11.799 -8.970 -12.245 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.003 -9.555 -12.160 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.617 -11.229 -13.835 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.518 -10.035 -14.748 1.00 0.00 H new ATOM 0 HG LEU A 45 -8.412 -8.804 -15.202 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.254 -9.893 -14.730 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.134 -9.493 -13.236 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.102 -11.171 -13.828 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.480 -10.442 -16.792 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.381 -11.740 -15.973 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -9.260 -10.439 -16.812 1.00 0.00 H new ATOM 696 N GLU A 46 -10.845 -7.433 -13.901 1.00 0.00 N ATOM 697 CA GLU A 46 -10.959 -6.049 -14.329 1.00 0.00 C ATOM 698 C GLU A 46 -11.785 -5.252 -13.327 1.00 0.00 C ATOM 699 O GLU A 46 -13.031 -5.309 -13.407 1.00 0.00 O ATOM 700 CB GLU A 46 -11.599 -5.989 -15.716 1.00 0.00 C ATOM 701 CG GLU A 46 -10.857 -6.809 -16.759 1.00 0.00 C ATOM 702 CD GLU A 46 -11.576 -6.856 -18.089 1.00 0.00 C ATOM 703 OE1 GLU A 46 -11.357 -5.952 -18.921 1.00 0.00 O ATOM 704 OE2 GLU A 46 -12.362 -7.801 -18.310 1.00 0.00 O ATOM 0 H GLU A 46 -11.619 -8.029 -14.194 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.963 -5.609 -14.380 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -12.627 -6.344 -15.649 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.641 -4.950 -16.044 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -9.862 -6.389 -16.904 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -10.723 -7.825 -16.388 1.00 0.00 H new TER 711 GLU A 46