USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 364 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 SER OG : rot 180:sc= -0.361 USER MOD Set 1.2: A 38 GLN : amide:sc= 0 X(o=-0.36,f=-0.012) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -139:sc= -0.0513 (180deg=0) USER MOD Set 2.2: A 18 LYS NZ :NH3+ 165:sc= -0.0165 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0318 K(o=-0.032,f=-2.8!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -139:sc= -2.19! (180deg=-4.38!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.118 K(o=-0.12,f=-2.2!) USER MOD Single : A 40 MET CE :methyl 154:sc= -0.227 (180deg=-1.25!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 154:sc= -0.134 (180deg=-1.1) USER MOD Single : A 45 ASN : amide:sc= -0.127 K(o=-0.13,f=-2.2!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -70:sc= 0.814 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 56:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -9.455 11.157 -3.036 1.00 0.00 N ATOM 16 CA LYS A 14 -8.386 10.216 -3.348 1.00 0.00 C ATOM 17 C LYS A 14 -7.060 10.699 -2.768 1.00 0.00 C ATOM 18 O LYS A 14 -6.064 9.976 -2.784 1.00 0.00 O ATOM 19 CB LYS A 14 -8.256 10.056 -4.863 1.00 0.00 C ATOM 20 CG LYS A 14 -7.798 11.380 -5.478 1.00 0.00 C ATOM 21 CD LYS A 14 -7.939 11.313 -7.000 1.00 0.00 C ATOM 22 CE LYS A 14 -7.489 12.639 -7.614 1.00 0.00 C ATOM 23 NZ LYS A 14 -6.194 12.443 -8.325 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -8.634 9.253 -2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.540 9.268 -5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.212 9.755 -5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.395 12.202 -5.083 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.761 11.580 -5.207 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.338 10.494 -7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.975 11.108 -7.271 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.245 13.006 -8.308 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.378 13.394 -6.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.570 13.255 -8.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.739 11.572 -7.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.368 12.365 -9.347 1.00 0.00 H new ATOM 37 N GLU A 15 -7.056 11.925 -2.256 1.00 0.00 N ATOM 38 CA GLU A 15 -5.847 12.495 -1.673 1.00 0.00 C ATOM 39 C GLU A 15 -5.446 11.730 -0.416 1.00 0.00 C ATOM 40 O GLU A 15 -4.260 11.540 -0.145 1.00 0.00 O ATOM 41 CB GLU A 15 -6.081 13.967 -1.324 1.00 0.00 C ATOM 42 CG GLU A 15 -6.335 14.764 -2.605 1.00 0.00 C ATOM 43 CD GLU A 15 -5.076 14.788 -3.464 1.00 0.00 C ATOM 44 OE1 GLU A 15 -4.008 14.554 -2.921 1.00 0.00 O ATOM 45 OE2 GLU A 15 -5.197 15.037 -4.652 1.00 0.00 O1- ATOM 0 H GLU A 15 -7.870 12.539 -2.233 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.042 12.418 -2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.933 14.061 -0.651 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.214 14.369 -0.799 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.158 14.317 -3.164 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.634 15.782 -2.356 1.00 0.00 H new ATOM 52 N GLU A 16 -6.442 11.295 0.349 1.00 0.00 N ATOM 53 CA GLU A 16 -6.180 10.553 1.577 1.00 0.00 C ATOM 54 C GLU A 16 -5.512 9.217 1.265 1.00 0.00 C ATOM 55 O GLU A 16 -4.611 8.781 1.983 1.00 0.00 O ATOM 56 CB GLU A 16 -7.490 10.306 2.328 1.00 0.00 C ATOM 57 CG GLU A 16 -8.040 11.635 2.850 1.00 0.00 C ATOM 58 CD GLU A 16 -9.387 11.412 3.529 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.819 10.272 3.585 1.00 0.00 O ATOM 60 OE2 GLU A 16 -9.968 12.384 3.982 1.00 0.00 O1- ATOM 0 H GLU A 16 -7.430 11.442 0.143 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.510 11.145 2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.217 9.835 1.667 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.322 9.619 3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.337 12.077 3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.151 12.340 2.027 1.00 0.00 H new ATOM 67 N ALA A 17 -5.960 8.573 0.193 1.00 0.00 N ATOM 68 CA ALA A 17 -5.398 7.286 -0.203 1.00 0.00 C ATOM 69 C ALA A 17 -3.930 7.438 -0.588 1.00 0.00 C ATOM 70 O ALA A 17 -3.105 6.578 -0.278 1.00 0.00 O ATOM 71 CB ALA A 17 -6.183 6.717 -1.386 1.00 0.00 C ATOM 0 H ALA A 17 -6.705 8.917 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.470 6.602 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.758 5.756 -1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.226 6.581 -1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.126 7.408 -2.227 1.00 0.00 H new ATOM 77 N LYS A 18 -3.610 8.538 -1.261 1.00 0.00 N ATOM 78 CA LYS A 18 -2.237 8.795 -1.679 1.00 0.00 C ATOM 79 C LYS A 18 -1.329 8.957 -0.464 1.00 0.00 C ATOM 80 O LYS A 18 -0.200 8.467 -0.450 1.00 0.00 O ATOM 81 CB LYS A 18 -2.180 10.062 -2.535 1.00 0.00 C ATOM 82 CG LYS A 18 -2.893 9.811 -3.865 1.00 0.00 C ATOM 83 CD LYS A 18 -2.848 11.082 -4.716 1.00 0.00 C ATOM 84 CE LYS A 18 -3.553 10.829 -6.049 1.00 0.00 C ATOM 85 NZ LYS A 18 -3.518 12.070 -6.873 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.278 9.262 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.890 7.945 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.652 10.891 -2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.143 10.347 -2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.415 8.988 -4.396 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.927 9.517 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.331 11.904 -4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.814 11.379 -4.890 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.065 10.012 -6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.585 10.524 -5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.761 11.840 -7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.205 12.755 -6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.564 12.482 -6.839 1.00 0.00 H new ATOM 99 N GLN A 19 -1.829 9.651 0.553 1.00 0.00 N ATOM 100 CA GLN A 19 -1.053 9.876 1.767 1.00 0.00 C ATOM 101 C GLN A 19 -0.739 8.552 2.456 1.00 0.00 C ATOM 102 O GLN A 19 0.353 8.364 2.992 1.00 0.00 O ATOM 103 CB GLN A 19 -1.832 10.780 2.725 1.00 0.00 C ATOM 104 CG GLN A 19 -1.924 12.189 2.137 1.00 0.00 C ATOM 105 CD GLN A 19 -2.765 13.080 3.044 1.00 0.00 C ATOM 106 OE1 GLN A 19 -3.952 12.821 3.243 1.00 0.00 O ATOM 107 NE2 GLN A 19 -2.218 14.120 3.611 1.00 0.00 N ATOM 0 H GLN A 19 -2.761 10.065 0.561 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.116 10.360 1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.831 10.377 2.890 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.337 10.811 3.696 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.925 12.611 2.024 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.367 12.148 1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.234 14.333 3.445 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.774 14.720 4.220 1.00 0.00 H new ATOM 116 N ALA A 20 -1.704 7.639 2.440 1.00 0.00 N ATOM 117 CA ALA A 20 -1.518 6.337 3.070 1.00 0.00 C ATOM 118 C ALA A 20 -0.359 5.588 2.421 1.00 0.00 C ATOM 119 O ALA A 20 0.428 4.933 3.104 1.00 0.00 O ATOM 120 CB ALA A 20 -2.798 5.508 2.939 1.00 0.00 C ATOM 0 H ALA A 20 -2.615 7.774 2.002 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.290 6.493 4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.652 4.537 3.412 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.621 6.030 3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.034 5.367 1.884 1.00 0.00 H new ATOM 126 N PHE A 21 -0.257 5.693 1.100 1.00 0.00 N ATOM 127 CA PHE A 21 0.814 5.023 0.372 1.00 0.00 C ATOM 128 C PHE A 21 2.176 5.537 0.827 1.00 0.00 C ATOM 129 O PHE A 21 3.091 4.755 1.088 1.00 0.00 O ATOM 130 CB PHE A 21 0.652 5.261 -1.130 1.00 0.00 C ATOM 131 CG PHE A 21 1.774 4.577 -1.874 1.00 0.00 C ATOM 132 CD1 PHE A 21 1.780 3.183 -2.003 1.00 0.00 C ATOM 133 CD2 PHE A 21 2.808 5.336 -2.434 1.00 0.00 C ATOM 134 CE1 PHE A 21 2.820 2.548 -2.692 1.00 0.00 C ATOM 135 CE2 PHE A 21 3.848 4.702 -3.123 1.00 0.00 C ATOM 136 CZ PHE A 21 3.854 3.307 -3.253 1.00 0.00 C ATOM 0 H PHE A 21 -0.897 6.231 0.516 1.00 0.00 H new ATOM 0 HA PHE A 21 0.755 3.954 0.579 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.310 4.876 -1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.660 6.330 -1.342 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.982 2.597 -1.571 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.803 6.411 -2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.825 1.473 -2.791 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.646 5.288 -3.555 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.656 2.817 -3.786 1.00 0.00 H new ATOM 146 N LYS A 22 2.305 6.857 0.919 1.00 0.00 N ATOM 147 CA LYS A 22 3.561 7.464 1.343 1.00 0.00 C ATOM 148 C LYS A 22 3.892 7.069 2.779 1.00 0.00 C ATOM 149 O LYS A 22 5.037 6.751 3.097 1.00 0.00 O ATOM 150 CB LYS A 22 3.465 8.988 1.241 1.00 0.00 C ATOM 151 CG LYS A 22 3.373 9.394 -0.231 1.00 0.00 C ATOM 152 CD LYS A 22 3.263 10.917 -0.335 1.00 0.00 C ATOM 153 CE LYS A 22 3.176 11.323 -1.808 1.00 0.00 C ATOM 154 NZ LYS A 22 3.059 12.806 -1.908 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.561 7.522 0.707 1.00 0.00 H new ATOM 0 HA LYS A 22 4.355 7.104 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.590 9.345 1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.337 9.450 1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.253 9.045 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.506 8.924 -0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.381 11.266 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.128 11.388 0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.061 10.980 -2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.315 10.847 -2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.000 13.083 -2.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.202 13.121 -1.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.894 13.250 -1.475 1.00 0.00 H new ATOM 168 N GLU A 23 2.881 7.090 3.641 1.00 0.00 N ATOM 169 CA GLU A 23 3.075 6.731 5.040 1.00 0.00 C ATOM 170 C GLU A 23 3.426 5.254 5.170 1.00 0.00 C ATOM 171 O GLU A 23 4.228 4.869 6.022 1.00 0.00 O ATOM 172 CB GLU A 23 1.805 7.029 5.840 1.00 0.00 C ATOM 173 CG GLU A 23 1.596 8.543 5.920 1.00 0.00 C ATOM 174 CD GLU A 23 0.283 8.851 6.632 1.00 0.00 C ATOM 175 OE1 GLU A 23 -0.381 7.912 7.039 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 -0.038 10.020 6.761 1.00 0.00 O ATOM 0 H GLU A 23 1.925 7.350 3.397 1.00 0.00 H new ATOM 0 HA GLU A 23 3.899 7.325 5.436 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.945 6.557 5.366 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.887 6.609 6.842 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.426 9.005 6.454 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.585 8.970 4.917 1.00 0.00 H new ATOM 183 N LEU A 24 2.818 4.430 4.325 1.00 0.00 N ATOM 184 CA LEU A 24 3.073 2.999 4.362 1.00 0.00 C ATOM 185 C LEU A 24 4.540 2.709 4.055 1.00 0.00 C ATOM 186 O LEU A 24 5.169 1.879 4.712 1.00 0.00 O ATOM 187 CB LEU A 24 2.182 2.282 3.339 1.00 0.00 C ATOM 188 CG LEU A 24 2.400 0.767 3.432 1.00 0.00 C ATOM 189 CD1 LEU A 24 1.987 0.273 4.821 1.00 0.00 C ATOM 190 CD2 LEU A 24 1.557 0.065 2.369 1.00 0.00 C ATOM 0 H LEU A 24 2.151 4.726 3.613 1.00 0.00 H new ATOM 0 HA LEU A 24 2.843 2.633 5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.135 2.520 3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.414 2.631 2.333 1.00 0.00 H new ATOM 0 HG LEU A 24 3.454 0.542 3.267 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.143 -0.804 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.590 0.773 5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.934 0.498 4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.712 -1.012 2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.503 0.291 2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.854 0.414 1.380 1.00 0.00 H new ATOM 202 N LEU A 25 5.074 3.391 3.049 1.00 0.00 N ATOM 203 CA LEU A 25 6.466 3.193 2.662 1.00 0.00 C ATOM 204 C LEU A 25 7.398 3.605 3.795 1.00 0.00 C ATOM 205 O LEU A 25 8.378 2.921 4.082 1.00 0.00 O ATOM 206 CB LEU A 25 6.784 4.021 1.414 1.00 0.00 C ATOM 207 CG LEU A 25 6.034 3.441 0.211 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.191 4.376 -0.989 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.603 2.062 -0.138 1.00 0.00 C ATOM 0 H LEU A 25 4.570 4.080 2.491 1.00 0.00 H new ATOM 0 HA LEU A 25 6.617 2.135 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.494 5.060 1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.857 4.015 1.224 1.00 0.00 H new ATOM 0 HG LEU A 25 4.977 3.342 0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.657 3.963 -1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.780 5.355 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.248 4.477 -1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.067 1.653 -0.994 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.661 2.156 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.487 1.394 0.715 1.00 0.00 H new ATOM 221 N LYS A 26 7.084 4.725 4.434 1.00 0.00 N ATOM 222 CA LYS A 26 7.900 5.219 5.537 1.00 0.00 C ATOM 223 C LYS A 26 7.866 4.243 6.709 1.00 0.00 C ATOM 224 O LYS A 26 8.885 4.000 7.357 1.00 0.00 O ATOM 225 CB LYS A 26 7.391 6.588 5.993 1.00 0.00 C ATOM 226 CG LYS A 26 7.652 7.622 4.897 1.00 0.00 C ATOM 227 CD LYS A 26 7.130 8.987 5.348 1.00 0.00 C ATOM 228 CE LYS A 26 7.397 10.024 4.255 1.00 0.00 C ATOM 229 NZ LYS A 26 6.880 11.351 4.693 1.00 0.00 N1+ ATOM 0 H LYS A 26 6.276 5.305 4.210 1.00 0.00 H new ATOM 0 HA LYS A 26 8.928 5.313 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.324 6.536 6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.892 6.885 6.914 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.720 7.681 4.685 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.160 7.320 3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.061 8.929 5.555 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.619 9.287 6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.466 10.087 4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.913 9.722 3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.061 12.056 3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.857 11.285 4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.361 11.639 5.569 1.00 0.00 H new ATOM 243 N GLU A 27 6.687 3.695 6.981 1.00 0.00 N ATOM 244 CA GLU A 27 6.530 2.754 8.083 1.00 0.00 C ATOM 245 C GLU A 27 7.347 1.492 7.831 1.00 0.00 C ATOM 246 O GLU A 27 7.938 0.930 8.754 1.00 0.00 O ATOM 247 CB GLU A 27 5.053 2.385 8.247 1.00 0.00 C ATOM 248 CG GLU A 27 4.883 1.485 9.474 1.00 0.00 C ATOM 249 CD GLU A 27 3.408 1.166 9.686 1.00 0.00 C ATOM 250 OE1 GLU A 27 2.584 1.841 9.091 1.00 0.00 O1- ATOM 251 OE2 GLU A 27 3.124 0.252 10.442 1.00 0.00 O ATOM 0 H GLU A 27 5.832 3.884 6.458 1.00 0.00 H new ATOM 0 HA GLU A 27 6.890 3.229 8.996 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.452 3.288 8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.694 1.872 7.355 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.447 0.562 9.339 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.287 1.980 10.357 1.00 0.00 H new ATOM 258 N LYS A 28 7.374 1.051 6.579 1.00 0.00 N ATOM 259 CA LYS A 28 8.120 -0.148 6.219 1.00 0.00 C ATOM 260 C LYS A 28 9.512 0.217 5.713 1.00 0.00 C ATOM 261 O LYS A 28 9.707 1.267 5.105 1.00 0.00 O ATOM 262 CB LYS A 28 7.369 -0.924 5.135 1.00 0.00 C ATOM 263 CG LYS A 28 6.064 -1.475 5.711 1.00 0.00 C ATOM 264 CD LYS A 28 5.312 -2.247 4.626 1.00 0.00 C ATOM 265 CE LYS A 28 4.012 -2.808 5.205 1.00 0.00 C ATOM 266 NZ LYS A 28 3.277 -3.553 4.144 1.00 0.00 N1+ ATOM 0 H LYS A 28 6.892 1.502 5.801 1.00 0.00 H new ATOM 0 HA LYS A 28 8.221 -0.770 7.108 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.158 -0.272 4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.988 -1.741 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.275 -2.129 6.557 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.446 -0.659 6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.094 -1.591 3.783 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.933 -3.058 4.246 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.230 -3.469 6.044 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.393 -1.998 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.261 -3.344 4.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.627 -3.262 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.429 -4.574 4.268 1.00 0.00 H new ATOM 280 N ARG A 29 10.479 -0.658 5.971 1.00 0.00 N ATOM 281 CA ARG A 29 11.850 -0.415 5.538 1.00 0.00 C ATOM 282 C ARG A 29 11.994 -0.679 4.043 1.00 0.00 C ATOM 283 O ARG A 29 11.353 -1.578 3.498 1.00 0.00 O ATOM 284 CB ARG A 29 12.810 -1.320 6.312 1.00 0.00 C ATOM 285 CG ARG A 29 12.795 -0.934 7.792 1.00 0.00 C ATOM 286 CD ARG A 29 13.755 -1.840 8.565 1.00 0.00 C ATOM 287 NE ARG A 29 13.269 -3.215 8.552 1.00 0.00 N ATOM 288 CZ ARG A 29 12.360 -3.632 9.429 1.00 0.00 C ATOM 289 NH1 ARG A 29 11.884 -2.804 10.318 1.00 0.00 N ATOM 290 NH2 ARG A 29 11.947 -4.869 9.402 1.00 0.00 N1+ ATOM 0 H ARG A 29 10.340 -1.535 6.474 1.00 0.00 H new ATOM 0 HA ARG A 29 12.094 0.628 5.737 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.517 -2.363 6.195 1.00 0.00 H new ATOM 0 HB3 ARG A 29 13.819 -1.225 5.911 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.088 0.109 7.910 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.786 -1.029 8.193 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.749 -1.793 8.120 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.850 -1.490 9.593 1.00 0.00 H new ATOM 0 HE ARG A 29 13.633 -3.868 7.858 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.209 -1.837 10.340 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.187 -3.123 10.991 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.321 -5.517 8.708 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.250 -5.189 10.075 1.00 0.00 H new ATOM 304 N VAL A 30 12.839 0.108 3.386 1.00 0.00 N ATOM 305 CA VAL A 30 13.060 -0.049 1.953 1.00 0.00 C ATOM 306 C VAL A 30 14.550 0.038 1.634 1.00 0.00 C ATOM 307 O VAL A 30 15.017 1.024 1.063 1.00 0.00 O ATOM 308 CB VAL A 30 12.306 1.035 1.185 1.00 0.00 C ATOM 309 CG1 VAL A 30 12.670 0.957 -0.299 1.00 0.00 C ATOM 310 CG2 VAL A 30 10.800 0.819 1.351 1.00 0.00 C ATOM 0 H VAL A 30 13.379 0.857 3.820 1.00 0.00 H new ATOM 0 HA VAL A 30 12.689 -1.028 1.650 1.00 0.00 H new ATOM 0 HB VAL A 30 12.580 2.015 1.575 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.132 1.731 -0.847 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.743 1.107 -0.419 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.395 -0.023 -0.690 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.259 1.591 0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.528 -0.161 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.539 0.873 2.408 1.00 0.00 H new ATOM 320 N PRO A 31 15.295 -0.973 1.990 1.00 0.00 N ATOM 321 CA PRO A 31 16.765 -1.016 1.743 1.00 0.00 C ATOM 322 C PRO A 31 17.120 -0.645 0.306 1.00 0.00 C ATOM 323 O PRO A 31 16.426 -1.025 -0.635 1.00 0.00 O ATOM 324 CB PRO A 31 17.135 -2.474 2.032 1.00 0.00 C ATOM 325 CG PRO A 31 16.086 -2.975 2.970 1.00 0.00 C ATOM 326 CD PRO A 31 14.814 -2.183 2.676 1.00 0.00 C ATOM 0 HA PRO A 31 17.304 -0.299 2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.155 -3.063 1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 31 18.127 -2.546 2.478 1.00 0.00 H new ATOM 0 HG2 PRO A 31 15.918 -4.042 2.827 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.396 -2.837 4.006 1.00 0.00 H new ATOM 0 HD2 PRO A 31 14.127 -2.751 2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.278 -1.935 3.592 1.00 0.00 H new ATOM 334 N SER A 32 18.201 0.114 0.152 1.00 0.00 N ATOM 335 CA SER A 32 18.638 0.546 -1.170 1.00 0.00 C ATOM 336 C SER A 32 18.987 -0.659 -2.036 1.00 0.00 C ATOM 337 O SER A 32 18.813 -0.631 -3.254 1.00 0.00 O ATOM 338 CB SER A 32 19.857 1.460 -1.047 1.00 0.00 C ATOM 339 OG SER A 32 20.905 0.760 -0.391 1.00 0.00 O ATOM 0 H SER A 32 18.786 0.440 0.921 1.00 0.00 H new ATOM 0 HA SER A 32 17.822 1.095 -1.641 1.00 0.00 H new ATOM 0 HB2 SER A 32 20.184 1.784 -2.035 1.00 0.00 H new ATOM 0 HB3 SER A 32 19.597 2.358 -0.486 1.00 0.00 H new ATOM 0 HG SER A 32 21.689 1.343 -0.312 1.00 0.00 H new ATOM 345 N ASN A 33 19.484 -1.714 -1.399 1.00 0.00 N ATOM 346 CA ASN A 33 19.859 -2.924 -2.121 1.00 0.00 C ATOM 347 C ASN A 33 18.643 -3.531 -2.813 1.00 0.00 C ATOM 348 O ASN A 33 18.734 -4.004 -3.946 1.00 0.00 O ATOM 349 CB ASN A 33 20.460 -3.943 -1.153 1.00 0.00 C ATOM 350 CG ASN A 33 21.885 -3.538 -0.784 1.00 0.00 C ATOM 351 OD1 ASN A 33 22.494 -2.719 -1.470 1.00 0.00 O ATOM 352 ND2 ASN A 33 22.440 -4.040 0.285 1.00 0.00 N ATOM 0 H ASN A 33 19.636 -1.756 -0.391 1.00 0.00 H new ATOM 0 HA ASN A 33 20.599 -2.661 -2.876 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.847 -4.007 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.461 -4.933 -1.609 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.381 -3.753 0.553 1.00 0.00 H new ATOM 0 HD22 ASN A 33 21.932 -4.719 0.852 1.00 0.00 H new ATOM 359 N ALA A 34 17.506 -3.514 -2.125 1.00 0.00 N ATOM 360 CA ALA A 34 16.276 -4.064 -2.685 1.00 0.00 C ATOM 361 C ALA A 34 15.924 -3.366 -3.997 1.00 0.00 C ATOM 362 O ALA A 34 16.805 -2.892 -4.713 1.00 0.00 O ATOM 363 CB ALA A 34 15.127 -3.893 -1.690 1.00 0.00 C ATOM 0 H ALA A 34 17.410 -3.128 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 34 16.432 -5.125 -2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.213 -4.306 -2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.366 -4.418 -0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.983 -2.833 -1.479 1.00 0.00 H new ATOM 369 N SER A 35 14.631 -3.299 -4.308 1.00 0.00 N ATOM 370 CA SER A 35 14.180 -2.657 -5.529 1.00 0.00 C ATOM 371 C SER A 35 12.715 -2.244 -5.402 1.00 0.00 C ATOM 372 O SER A 35 11.986 -2.750 -4.552 1.00 0.00 O ATOM 373 CB SER A 35 14.343 -3.615 -6.709 1.00 0.00 C ATOM 374 OG SER A 35 13.704 -4.849 -6.406 1.00 0.00 O ATOM 0 H SER A 35 13.883 -3.682 -3.730 1.00 0.00 H new ATOM 0 HA SER A 35 14.784 -1.766 -5.699 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.909 -3.179 -7.609 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.401 -3.781 -6.914 1.00 0.00 H new ATOM 0 HG SER A 35 13.806 -5.464 -7.162 1.00 0.00 H new ATOM 380 N TRP A 36 12.297 -1.327 -6.256 1.00 0.00 N ATOM 381 CA TRP A 36 10.917 -0.846 -6.242 1.00 0.00 C ATOM 382 C TRP A 36 9.947 -2.008 -6.426 1.00 0.00 C ATOM 383 O TRP A 36 8.911 -2.074 -5.765 1.00 0.00 O ATOM 384 CB TRP A 36 10.701 0.180 -7.357 1.00 0.00 C ATOM 385 CG TRP A 36 9.313 0.729 -7.269 1.00 0.00 C ATOM 386 CD1 TRP A 36 8.300 0.418 -8.110 1.00 0.00 C ATOM 387 CD2 TRP A 36 8.769 1.677 -6.306 1.00 0.00 C ATOM 388 NE1 TRP A 36 7.168 1.112 -7.722 1.00 0.00 N ATOM 389 CE2 TRP A 36 7.406 1.899 -6.613 1.00 0.00 C ATOM 390 CE3 TRP A 36 9.318 2.351 -5.200 1.00 0.00 C ATOM 391 CZ2 TRP A 36 6.619 2.771 -5.859 1.00 0.00 C ATOM 392 CZ3 TRP A 36 8.528 3.228 -4.438 1.00 0.00 C ATOM 393 CH2 TRP A 36 7.180 3.433 -4.764 1.00 0.00 C ATOM 0 H TRP A 36 12.888 -0.898 -6.968 1.00 0.00 H new ATOM 0 HA TRP A 36 10.730 -0.373 -5.278 1.00 0.00 H new ATOM 0 HB2 TRP A 36 11.429 0.987 -7.269 1.00 0.00 H new ATOM 0 HB3 TRP A 36 10.858 -0.286 -8.330 1.00 0.00 H new ATOM 0 HD1 TRP A 36 8.365 -0.261 -8.947 1.00 0.00 H new ATOM 0 HE1 TRP A 36 6.268 1.050 -8.197 1.00 0.00 H new ATOM 0 HE3 TRP A 36 10.353 2.193 -4.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 5.584 2.933 -6.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 8.962 3.747 -3.596 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.576 4.102 -4.169 1.00 0.00 H new ATOM 404 N GLU A 37 10.291 -2.924 -7.325 1.00 0.00 N ATOM 405 CA GLU A 37 9.440 -4.080 -7.586 1.00 0.00 C ATOM 406 C GLU A 37 9.255 -4.904 -6.316 1.00 0.00 C ATOM 407 O GLU A 37 8.142 -5.312 -5.988 1.00 0.00 O ATOM 408 CB GLU A 37 10.068 -4.954 -8.674 1.00 0.00 C ATOM 409 CG GLU A 37 10.040 -4.207 -10.009 1.00 0.00 C ATOM 410 CD GLU A 37 10.743 -5.032 -11.082 1.00 0.00 C ATOM 411 OE1 GLU A 37 11.192 -6.121 -10.765 1.00 0.00 O1- ATOM 412 OE2 GLU A 37 10.822 -4.562 -12.205 1.00 0.00 O ATOM 0 H GLU A 37 11.145 -2.890 -7.881 1.00 0.00 H new ATOM 0 HA GLU A 37 8.466 -3.724 -7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 37 11.095 -5.204 -8.407 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.523 -5.894 -8.760 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.009 -4.013 -10.305 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.529 -3.239 -9.904 1.00 0.00 H new ATOM 419 N GLN A 38 10.350 -5.139 -5.602 1.00 0.00 N ATOM 420 CA GLN A 38 10.294 -5.909 -4.365 1.00 0.00 C ATOM 421 C GLN A 38 9.520 -5.147 -3.293 1.00 0.00 C ATOM 422 O GLN A 38 8.737 -5.731 -2.547 1.00 0.00 O ATOM 423 CB GLN A 38 11.710 -6.201 -3.865 1.00 0.00 C ATOM 424 CG GLN A 38 12.400 -7.169 -4.826 1.00 0.00 C ATOM 425 CD GLN A 38 13.827 -7.437 -4.361 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.055 -7.723 -3.185 1.00 0.00 O ATOM 427 NE2 GLN A 38 14.808 -7.358 -5.218 1.00 0.00 N ATOM 0 H GLN A 38 11.281 -4.810 -5.856 1.00 0.00 H new ATOM 0 HA GLN A 38 9.781 -6.849 -4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.280 -5.275 -3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.672 -6.631 -2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.843 -8.105 -4.875 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.409 -6.750 -5.832 1.00 0.00 H new ATOM 0 HE21 GLN A 38 14.617 -7.121 -6.192 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.766 -7.533 -4.914 1.00 0.00 H new ATOM 436 N ALA A 39 9.749 -3.839 -3.223 1.00 0.00 N ATOM 437 CA ALA A 39 9.071 -3.006 -2.235 1.00 0.00 C ATOM 438 C ALA A 39 7.563 -3.023 -2.465 1.00 0.00 C ATOM 439 O ALA A 39 6.780 -3.041 -1.517 1.00 0.00 O ATOM 440 CB ALA A 39 9.586 -1.569 -2.323 1.00 0.00 C ATOM 0 H ALA A 39 10.393 -3.336 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 39 9.281 -3.407 -1.243 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.075 -0.953 -1.583 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.659 -1.554 -2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.392 -1.173 -3.320 1.00 0.00 H new ATOM 446 N MET A 40 7.164 -3.020 -3.730 1.00 0.00 N ATOM 447 CA MET A 40 5.745 -3.042 -4.073 1.00 0.00 C ATOM 448 C MET A 40 5.107 -4.354 -3.628 1.00 0.00 C ATOM 449 O MET A 40 3.985 -4.378 -3.151 1.00 0.00 O ATOM 450 CB MET A 40 5.569 -2.875 -5.582 1.00 0.00 C ATOM 451 CG MET A 40 5.807 -1.414 -5.966 1.00 0.00 C ATOM 452 SD MET A 40 5.735 -1.247 -7.768 1.00 0.00 S ATOM 453 CE MET A 40 3.987 -1.671 -7.968 1.00 0.00 C ATOM 0 H MET A 40 7.795 -3.003 -4.531 1.00 0.00 H new ATOM 0 HA MET A 40 5.254 -2.217 -3.557 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.268 -3.520 -6.114 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.565 -3.181 -5.878 1.00 0.00 H new ATOM 0 HG2 MET A 40 5.055 -0.777 -5.500 1.00 0.00 H new ATOM 0 HG3 MET A 40 6.778 -1.083 -5.597 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.602 -1.208 -8.877 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.881 -2.754 -8.039 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.424 -1.307 -7.109 1.00 0.00 H new ATOM 463 N LYS A 41 5.833 -5.446 -3.796 1.00 0.00 N ATOM 464 CA LYS A 41 5.330 -6.757 -3.408 1.00 0.00 C ATOM 465 C LYS A 41 5.178 -6.855 -1.894 1.00 0.00 C ATOM 466 O LYS A 41 4.318 -7.579 -1.390 1.00 0.00 O ATOM 467 CB LYS A 41 6.277 -7.852 -3.902 1.00 0.00 C ATOM 468 CG LYS A 41 6.213 -7.933 -5.429 1.00 0.00 C ATOM 469 CD LYS A 41 7.180 -9.010 -5.926 1.00 0.00 C ATOM 470 CE LYS A 41 7.111 -9.094 -7.451 1.00 0.00 C ATOM 471 NZ LYS A 41 8.061 -10.135 -7.935 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.771 -5.453 -4.197 1.00 0.00 H new ATOM 0 HA LYS A 41 4.350 -6.893 -3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.296 -7.638 -3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.000 -8.811 -3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.197 -8.166 -5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.471 -6.968 -5.866 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.196 -8.775 -5.610 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.924 -9.974 -5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.097 -9.337 -7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.359 -8.128 -7.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.014 -10.192 -8.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.028 -9.884 -7.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.805 -11.056 -7.526 1.00 0.00 H new ATOM 485 N MET A 42 6.042 -6.149 -1.173 1.00 0.00 N ATOM 486 CA MET A 42 6.010 -6.186 0.284 1.00 0.00 C ATOM 487 C MET A 42 4.691 -5.644 0.821 1.00 0.00 C ATOM 488 O MET A 42 4.091 -6.234 1.719 1.00 0.00 O ATOM 489 CB MET A 42 7.164 -5.351 0.847 1.00 0.00 C ATOM 490 CG MET A 42 8.478 -6.122 0.703 1.00 0.00 C ATOM 491 SD MET A 42 9.861 -5.056 1.186 1.00 0.00 S ATOM 492 CE MET A 42 9.429 -4.895 2.936 1.00 0.00 C ATOM 0 H MET A 42 6.766 -5.550 -1.569 1.00 0.00 H new ATOM 0 HA MET A 42 6.111 -7.225 0.597 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.229 -4.400 0.318 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.980 -5.120 1.896 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.458 -7.015 1.328 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.605 -6.456 -0.327 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.329 -4.689 3.516 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.721 -4.076 3.062 1.00 0.00 H new ATOM 0 HE3 MET A 42 8.976 -5.823 3.286 1.00 0.00 H new ATOM 502 N ILE A 43 4.246 -4.525 0.262 1.00 0.00 N ATOM 503 CA ILE A 43 2.994 -3.914 0.691 1.00 0.00 C ATOM 504 C ILE A 43 1.795 -4.719 0.202 1.00 0.00 C ATOM 505 O ILE A 43 0.751 -4.744 0.851 1.00 0.00 O ATOM 506 CB ILE A 43 2.907 -2.482 0.166 1.00 0.00 C ATOM 507 CG1 ILE A 43 3.116 -2.481 -1.346 1.00 0.00 C ATOM 508 CG2 ILE A 43 3.991 -1.626 0.827 1.00 0.00 C ATOM 509 CD1 ILE A 43 2.783 -1.105 -1.914 1.00 0.00 C ATOM 0 H ILE A 43 4.730 -4.025 -0.484 1.00 0.00 H new ATOM 0 HA ILE A 43 2.976 -3.903 1.781 1.00 0.00 H new ATOM 0 HB ILE A 43 1.925 -2.071 0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.149 -2.741 -1.580 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.484 -3.238 -1.810 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.928 -0.605 0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.845 -1.625 1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.973 -2.038 0.594 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.934 -1.111 -2.993 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.743 -0.863 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.433 -0.357 -1.461 1.00 0.00 H new ATOM 521 N ILE A 44 1.959 -5.378 -0.939 1.00 0.00 N ATOM 522 CA ILE A 44 0.891 -6.190 -1.504 1.00 0.00 C ATOM 523 C ILE A 44 0.561 -7.363 -0.590 1.00 0.00 C ATOM 524 O ILE A 44 -0.607 -7.685 -0.378 1.00 0.00 O ATOM 525 CB ILE A 44 1.292 -6.703 -2.884 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.275 -5.547 -3.888 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.314 -7.786 -3.333 1.00 0.00 C ATOM 528 CD1 ILE A 44 2.045 -5.948 -5.147 1.00 0.00 C ATOM 0 H ILE A 44 2.818 -5.366 -1.488 1.00 0.00 H new ATOM 0 HA ILE A 44 0.003 -5.565 -1.599 1.00 0.00 H new ATOM 0 HB ILE A 44 2.297 -7.123 -2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.247 -5.290 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.724 -4.659 -3.443 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.602 -8.151 -4.319 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.333 -8.611 -2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.693 -7.370 -3.380 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.031 -5.124 -5.860 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.076 -6.183 -4.883 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.577 -6.824 -5.596 1.00 0.00 H new ATOM 540 N ASN A 45 1.597 -7.998 -0.056 1.00 0.00 N ATOM 541 CA ASN A 45 1.404 -9.140 0.828 1.00 0.00 C ATOM 542 C ASN A 45 0.608 -8.729 2.060 1.00 0.00 C ATOM 543 O ASN A 45 -0.263 -9.468 2.522 1.00 0.00 O ATOM 544 CB ASN A 45 2.763 -9.703 1.260 1.00 0.00 C ATOM 545 CG ASN A 45 3.378 -10.509 0.120 1.00 0.00 C ATOM 546 OD1 ASN A 45 2.668 -10.937 -0.789 1.00 0.00 O ATOM 547 ND2 ASN A 45 4.656 -10.771 0.132 1.00 0.00 N ATOM 0 H ASN A 45 2.572 -7.744 -0.218 1.00 0.00 H new ATOM 0 HA ASN A 45 0.849 -9.907 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.430 -8.889 1.542 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.641 -10.335 2.140 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.069 -11.332 -0.613 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.243 -10.415 0.887 1.00 0.00 H new ATOM 554 N ASP A 46 0.917 -7.545 2.586 1.00 0.00 N ATOM 555 CA ASP A 46 0.236 -7.044 3.757 1.00 0.00 C ATOM 556 C ASP A 46 -1.289 -7.150 3.587 1.00 0.00 C ATOM 557 O ASP A 46 -1.836 -6.665 2.591 1.00 0.00 O ATOM 558 CB ASP A 46 0.616 -5.596 4.029 1.00 0.00 C ATOM 559 CG ASP A 46 1.239 -5.474 5.420 1.00 0.00 C ATOM 560 OD1 ASP A 46 2.223 -6.153 5.670 1.00 0.00 O1- ATOM 561 OD2 ASP A 46 0.726 -4.701 6.214 1.00 0.00 O ATOM 0 H ASP A 46 1.635 -6.923 2.214 1.00 0.00 H new ATOM 0 HA ASP A 46 0.545 -7.656 4.605 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.320 -5.248 3.274 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.266 -4.960 3.959 1.00 0.00 H new ATOM 566 N PRO A 47 -1.977 -7.752 4.526 1.00 0.00 N ATOM 567 CA PRO A 47 -3.456 -7.900 4.471 1.00 0.00 C ATOM 568 C PRO A 47 -4.155 -6.590 4.115 1.00 0.00 C ATOM 569 O PRO A 47 -5.218 -6.594 3.496 1.00 0.00 O ATOM 570 CB PRO A 47 -3.819 -8.337 5.893 1.00 0.00 C ATOM 571 CG PRO A 47 -2.602 -9.002 6.434 1.00 0.00 C ATOM 572 CD PRO A 47 -1.416 -8.368 5.742 1.00 0.00 C ATOM 0 HA PRO A 47 -3.770 -8.606 3.702 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.102 -7.481 6.505 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.669 -9.020 5.888 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -2.536 -8.869 7.514 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -2.631 -10.075 6.246 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.938 -7.623 6.378 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -0.658 -9.111 5.496 1.00 0.00 H new ATOM 580 N ARG A 48 -3.549 -5.475 4.504 1.00 0.00 N ATOM 581 CA ARG A 48 -4.121 -4.165 4.217 1.00 0.00 C ATOM 582 C ARG A 48 -4.307 -3.978 2.714 1.00 0.00 C ATOM 583 O ARG A 48 -5.208 -3.262 2.276 1.00 0.00 O ATOM 584 CB ARG A 48 -3.209 -3.063 4.762 1.00 0.00 C ATOM 585 CG ARG A 48 -3.270 -3.060 6.290 1.00 0.00 C ATOM 586 CD ARG A 48 -2.317 -1.996 6.837 1.00 0.00 C ATOM 587 NE ARG A 48 -0.932 -2.388 6.599 1.00 0.00 N ATOM 588 CZ ARG A 48 0.078 -1.612 6.982 1.00 0.00 C ATOM 589 NH1 ARG A 48 -0.162 -0.476 7.575 1.00 0.00 N ATOM 590 NH2 ARG A 48 1.308 -1.997 6.780 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.667 -5.451 5.016 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.095 -4.102 4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.184 -3.226 4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.520 -2.093 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.288 -2.858 6.623 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.997 -4.042 6.677 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -2.518 -1.037 6.359 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.486 -1.861 7.905 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.735 -3.272 6.131 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -1.124 -0.183 7.745 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.612 0.119 7.869 1.00 0.00 H new ATOM 0 HH21 ARG A 48 1.494 -2.892 6.329 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.083 -1.403 7.073 1.00 0.00 H new ATOM 604 N TYR A 49 -3.449 -4.621 1.932 1.00 0.00 N ATOM 605 CA TYR A 49 -3.528 -4.516 0.479 1.00 0.00 C ATOM 606 C TYR A 49 -4.892 -4.986 -0.018 1.00 0.00 C ATOM 607 O TYR A 49 -5.514 -4.335 -0.857 1.00 0.00 O ATOM 608 CB TYR A 49 -2.431 -5.364 -0.165 1.00 0.00 C ATOM 609 CG TYR A 49 -2.577 -5.321 -1.667 1.00 0.00 C ATOM 610 CD1 TYR A 49 -2.086 -4.224 -2.387 1.00 0.00 C ATOM 611 CD2 TYR A 49 -3.201 -6.377 -2.340 1.00 0.00 C ATOM 612 CE1 TYR A 49 -2.221 -4.185 -3.780 1.00 0.00 C ATOM 613 CE2 TYR A 49 -3.336 -6.338 -3.733 1.00 0.00 C ATOM 614 CZ TYR A 49 -2.846 -5.242 -4.453 1.00 0.00 C ATOM 615 OH TYR A 49 -2.979 -5.203 -5.826 1.00 0.00 O ATOM 0 H TYR A 49 -2.695 -5.217 2.275 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.391 -3.471 0.201 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.449 -4.990 0.126 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.498 -6.393 0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.604 -3.409 -1.868 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.579 -7.223 -1.785 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.843 -3.340 -4.336 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.818 -7.153 -4.252 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.434 -6.014 -6.134 1.00 0.00 H new ATOM 625 N SER A 50 -5.350 -6.119 0.504 1.00 0.00 N ATOM 626 CA SER A 50 -6.643 -6.663 0.103 1.00 0.00 C ATOM 627 C SER A 50 -7.761 -5.674 0.416 1.00 0.00 C ATOM 628 O SER A 50 -8.675 -5.482 -0.385 1.00 0.00 O ATOM 629 CB SER A 50 -6.904 -7.977 0.840 1.00 0.00 C ATOM 630 OG SER A 50 -6.884 -7.741 2.242 1.00 0.00 O ATOM 0 H SER A 50 -4.851 -6.674 1.199 1.00 0.00 H new ATOM 0 HA SER A 50 -6.623 -6.844 -0.972 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.868 -8.389 0.543 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.147 -8.714 0.573 1.00 0.00 H new ATOM 0 HG SER A 50 -5.968 -7.543 2.527 1.00 0.00 H new ATOM 636 N ALA A 51 -7.679 -5.042 1.583 1.00 0.00 N ATOM 637 CA ALA A 51 -8.687 -4.069 1.987 1.00 0.00 C ATOM 638 C ALA A 51 -8.657 -2.852 1.067 1.00 0.00 C ATOM 639 O ALA A 51 -9.698 -2.286 0.736 1.00 0.00 O ATOM 640 CB ALA A 51 -8.438 -3.628 3.430 1.00 0.00 C ATOM 0 H ALA A 51 -6.930 -5.185 2.261 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.668 -4.539 1.916 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -9.195 -2.901 3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.491 -4.494 4.089 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.450 -3.174 3.506 1.00 0.00 H new ATOM 646 N LEU A 52 -7.456 -2.454 0.659 1.00 0.00 N ATOM 647 CA LEU A 52 -7.303 -1.302 -0.222 1.00 0.00 C ATOM 648 C LEU A 52 -7.986 -1.555 -1.561 1.00 0.00 C ATOM 649 O LEU A 52 -8.645 -0.672 -2.109 1.00 0.00 O ATOM 650 CB LEU A 52 -5.817 -1.015 -0.451 1.00 0.00 C ATOM 651 CG LEU A 52 -5.258 -0.233 0.739 1.00 0.00 C ATOM 652 CD1 LEU A 52 -3.756 -0.498 0.866 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.489 1.265 0.517 1.00 0.00 C ATOM 0 H LEU A 52 -6.581 -2.908 0.922 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.772 -0.440 0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.270 -1.950 -0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -5.684 -0.444 -1.370 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.763 -0.552 1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.359 0.060 1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.586 -1.564 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.252 -0.179 -0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.091 1.824 1.364 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.983 1.580 -0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.558 1.459 0.424 1.00 0.00 H new ATOM 665 N ALA A 53 -7.822 -2.766 -2.084 1.00 0.00 N ATOM 666 CA ALA A 53 -8.429 -3.121 -3.361 1.00 0.00 C ATOM 667 C ALA A 53 -9.951 -3.096 -3.259 1.00 0.00 C ATOM 668 O ALA A 53 -10.635 -2.610 -4.160 1.00 0.00 O ATOM 669 CB ALA A 53 -7.968 -4.517 -3.786 1.00 0.00 C ATOM 0 H ALA A 53 -7.279 -3.511 -1.648 1.00 0.00 H new ATOM 0 HA ALA A 53 -8.115 -2.390 -4.106 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.425 -4.776 -4.741 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.883 -4.526 -3.889 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.267 -5.244 -3.031 1.00 0.00 H new ATOM 675 N LYS A 54 -10.473 -3.619 -2.155 1.00 0.00 N ATOM 676 CA LYS A 54 -11.916 -3.649 -1.944 1.00 0.00 C ATOM 677 C LYS A 54 -12.474 -2.234 -1.838 1.00 0.00 C ATOM 678 O LYS A 54 -13.515 -1.925 -2.418 1.00 0.00 O ATOM 679 CB LYS A 54 -12.240 -4.423 -0.664 1.00 0.00 C ATOM 680 CG LYS A 54 -11.906 -5.903 -0.863 1.00 0.00 C ATOM 681 CD LYS A 54 -12.211 -6.674 0.423 1.00 0.00 C ATOM 682 CE LYS A 54 -11.883 -8.154 0.221 1.00 0.00 C ATOM 683 NZ LYS A 54 -12.172 -8.904 1.476 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.924 -4.025 -1.398 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.378 -4.146 -2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.668 -4.020 0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.295 -4.308 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.488 -6.310 -1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.855 -6.017 -1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.625 -6.270 1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.261 -6.557 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.473 -8.559 -0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.834 -8.271 -0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.949 -9.910 1.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.591 -8.523 2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.179 -8.803 1.717 1.00 0.00 H new ATOM 697 N LEU A 55 -11.774 -1.381 -1.096 1.00 0.00 N ATOM 698 CA LEU A 55 -12.209 -0.001 -0.919 1.00 0.00 C ATOM 699 C LEU A 55 -13.723 0.068 -0.747 1.00 0.00 C ATOM 700 O LEU A 55 -14.343 1.097 -1.015 1.00 0.00 O ATOM 701 CB LEU A 55 -11.792 0.837 -2.129 1.00 0.00 C ATOM 702 CG LEU A 55 -11.306 2.209 -1.658 1.00 0.00 C ATOM 703 CD1 LEU A 55 -9.878 2.090 -1.122 1.00 0.00 C ATOM 704 CD2 LEU A 55 -11.328 3.187 -2.835 1.00 0.00 C ATOM 0 H LEU A 55 -10.909 -1.619 -0.611 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.736 0.396 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.001 0.329 -2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.634 0.953 -2.812 1.00 0.00 H new ATOM 0 HG LEU A 55 -11.961 2.574 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -9.533 3.068 -0.787 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.861 1.392 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.222 1.725 -1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.982 4.165 -2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -10.673 2.820 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.345 3.273 -3.218 1.00 0.00 H new ATOM 716 N SER A 56 -14.313 -1.037 -0.302 1.00 0.00 N ATOM 717 CA SER A 56 -15.756 -1.093 -0.101 1.00 0.00 C ATOM 718 C SER A 56 -16.144 -2.361 0.654 1.00 0.00 C ATOM 719 O SER A 56 -16.154 -2.383 1.884 1.00 0.00 O ATOM 720 CB SER A 56 -16.473 -1.062 -1.451 1.00 0.00 C ATOM 721 OG SER A 56 -16.715 0.288 -1.823 1.00 0.00 O ATOM 0 H SER A 56 -13.818 -1.900 -0.075 1.00 0.00 H new ATOM 0 HA SER A 56 -16.055 -0.227 0.489 1.00 0.00 H new ATOM 0 HB2 SER A 56 -15.867 -1.557 -2.209 1.00 0.00 H new ATOM 0 HB3 SER A 56 -17.414 -1.608 -1.389 1.00 0.00 H new ATOM 0 HG SER A 56 -15.868 0.780 -1.837 1.00 0.00 H new