USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 498 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 26 THR OG1 : rot 120:sc= 1.54 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0.0098 USER MOD Set 1.3: A 30 SER OG : rot 145:sc= 1.15 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -157:sc= 1.39 (180deg=-0.568!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -2.58! C(o=-2.6!,f=-11!) USER MOD Single : A 17 GLN : amide:sc= 0.0522 K(o=0.052,f=-2.8!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.163 X(o=-0.16,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.302) USER MOD Single : A 50 SER OG : rot 83:sc= 0.459 USER MOD Single : A 55 SER OG : rot 180:sc= 0.129 USER MOD Single : A 61 ASN : amide:sc= 0.527 K(o=0.53,f=-0.0048) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -1.943 8.403 0.552 1.00 1.29 N ATOM 13 CA ILE A 2 -1.685 6.964 0.531 1.00 1.18 C ATOM 14 C ILE A 2 -1.000 6.509 1.825 1.00 0.89 C ATOM 15 O ILE A 2 -1.365 5.455 2.334 1.00 0.94 O ATOM 16 CB ILE A 2 -0.921 6.486 -0.716 1.00 1.66 C ATOM 17 CG1 ILE A 2 -1.549 6.994 -2.028 1.00 1.60 C ATOM 18 CG2 ILE A 2 -0.942 4.950 -0.687 1.00 3.36 C ATOM 19 CD1 ILE A 2 -0.704 8.111 -2.644 1.00 2.28 C ATOM 0 HA ILE A 2 -2.662 6.484 0.470 1.00 1.18 H new ATOM 0 HB ILE A 2 0.094 6.883 -0.691 1.00 1.66 H new ATOM 0 HG12 ILE A 2 -1.639 6.169 -2.735 1.00 1.60 H new ATOM 0 HG13 ILE A 2 -2.557 7.360 -1.835 1.00 1.60 H new ATOM 0 HG21 ILE A 2 -0.410 4.562 -1.556 1.00 3.36 H new ATOM 0 HG22 ILE A 2 -0.457 4.597 0.223 1.00 3.36 H new ATOM 0 HG23 ILE A 2 -1.974 4.600 -0.708 1.00 3.36 H new ATOM 0 HD11 ILE A 2 -1.170 8.451 -3.569 1.00 2.28 H new ATOM 0 HD12 ILE A 2 -0.636 8.944 -1.944 1.00 2.28 H new ATOM 0 HD13 ILE A 2 0.296 7.735 -2.858 1.00 2.28 H new ATOM 31 N SER A 3 -0.153 7.354 2.427 1.00 0.68 N ATOM 32 CA SER A 3 0.431 7.073 3.734 1.00 0.63 C ATOM 33 C SER A 3 -0.628 6.626 4.746 1.00 0.52 C ATOM 34 O SER A 3 -0.540 5.539 5.307 1.00 0.58 O ATOM 35 CB SER A 3 1.179 8.305 4.266 1.00 0.82 C ATOM 36 OG SER A 3 1.906 7.961 5.428 1.00 1.61 O ATOM 0 H SER A 3 0.141 8.243 2.022 1.00 0.68 H new ATOM 0 HA SER A 3 1.137 6.253 3.604 1.00 0.63 H new ATOM 0 HB2 SER A 3 1.856 8.688 3.503 1.00 0.82 H new ATOM 0 HB3 SER A 3 0.471 9.102 4.492 1.00 0.82 H new ATOM 0 HG SER A 3 2.382 8.750 5.762 1.00 1.61 H new ATOM 42 N SER A 4 -1.632 7.472 4.994 1.00 0.51 N ATOM 43 CA SER A 4 -2.624 7.198 6.021 1.00 0.54 C ATOM 44 C SER A 4 -3.522 6.033 5.626 1.00 0.54 C ATOM 45 O SER A 4 -3.838 5.203 6.473 1.00 0.56 O ATOM 46 CB SER A 4 -3.439 8.450 6.348 1.00 0.67 C ATOM 47 OG SER A 4 -2.628 9.354 7.074 1.00 2.04 O ATOM 0 H SER A 4 -1.774 8.350 4.495 1.00 0.51 H new ATOM 0 HA SER A 4 -2.093 6.906 6.927 1.00 0.54 H new ATOM 0 HB2 SER A 4 -3.794 8.918 5.430 1.00 0.67 H new ATOM 0 HB3 SER A 4 -4.320 8.183 6.932 1.00 0.67 H new ATOM 0 HG SER A 4 -3.144 10.160 7.285 1.00 2.04 H new ATOM 53 N ARG A 5 -3.934 5.972 4.357 1.00 0.59 N ATOM 54 CA ARG A 5 -4.747 4.864 3.871 1.00 0.64 C ATOM 55 C ARG A 5 -4.024 3.537 4.134 1.00 0.58 C ATOM 56 O ARG A 5 -4.554 2.666 4.830 1.00 0.60 O ATOM 57 CB ARG A 5 -5.069 5.083 2.381 1.00 0.78 C ATOM 58 CG ARG A 5 -6.124 6.186 2.174 1.00 0.94 C ATOM 59 CD ARG A 5 -5.794 7.187 1.061 1.00 1.38 C ATOM 60 NE ARG A 5 -6.157 6.727 -0.292 1.00 1.06 N ATOM 61 CZ ARG A 5 -6.089 7.526 -1.376 1.00 1.76 C ATOM 62 NH1 ARG A 5 -5.470 8.709 -1.287 1.00 2.71 N ATOM 63 NH2 ARG A 5 -6.653 7.176 -2.528 1.00 2.48 N ATOM 0 H ARG A 5 -3.717 6.677 3.652 1.00 0.59 H new ATOM 0 HA ARG A 5 -5.696 4.821 4.406 1.00 0.64 H new ATOM 0 HB2 ARG A 5 -4.156 5.350 1.848 1.00 0.78 H new ATOM 0 HB3 ARG A 5 -5.430 4.150 1.947 1.00 0.78 H new ATOM 0 HG2 ARG A 5 -7.082 5.716 1.949 1.00 0.94 H new ATOM 0 HG3 ARG A 5 -6.248 6.731 3.110 1.00 0.94 H new ATOM 0 HD2 ARG A 5 -6.312 8.124 1.265 1.00 1.38 H new ATOM 0 HD3 ARG A 5 -4.726 7.401 1.085 1.00 1.38 H new ATOM 0 HE ARG A 5 -6.473 5.765 -0.413 1.00 1.06 H new ATOM 0 HH11 ARG A 5 -5.053 9.001 -0.403 1.00 2.71 H new ATOM 0 HH12 ARG A 5 -5.415 9.318 -2.103 1.00 2.71 H new ATOM 0 HH21 ARG A 5 -7.149 6.288 -2.604 1.00 2.48 H new ATOM 0 HH22 ARG A 5 -6.590 7.795 -3.336 1.00 2.48 H new ATOM 77 N VAL A 6 -2.803 3.401 3.610 1.00 0.58 N ATOM 78 CA VAL A 6 -1.999 2.206 3.796 1.00 0.67 C ATOM 79 C VAL A 6 -1.778 1.954 5.279 1.00 0.70 C ATOM 80 O VAL A 6 -2.159 0.894 5.763 1.00 0.83 O ATOM 81 CB VAL A 6 -0.686 2.286 2.997 1.00 0.74 C ATOM 82 CG1 VAL A 6 0.338 1.224 3.436 1.00 1.01 C ATOM 83 CG2 VAL A 6 -1.025 2.126 1.509 1.00 0.95 C ATOM 0 H VAL A 6 -2.350 4.120 3.046 1.00 0.58 H new ATOM 0 HA VAL A 6 -2.538 1.346 3.398 1.00 0.67 H new ATOM 0 HB VAL A 6 -0.219 3.253 3.186 1.00 0.74 H new ATOM 0 HG11 VAL A 6 1.245 1.325 2.840 1.00 1.01 H new ATOM 0 HG12 VAL A 6 0.578 1.364 4.490 1.00 1.01 H new ATOM 0 HG13 VAL A 6 -0.083 0.230 3.289 1.00 1.01 H new ATOM 0 HG21 VAL A 6 -0.110 2.179 0.920 1.00 0.95 H new ATOM 0 HG22 VAL A 6 -1.505 1.161 1.347 1.00 0.95 H new ATOM 0 HG23 VAL A 6 -1.701 2.924 1.202 1.00 0.95 H new ATOM 93 N LYS A 7 -1.189 2.910 6.004 1.00 0.63 N ATOM 94 CA LYS A 7 -0.918 2.792 7.430 1.00 0.74 C ATOM 95 C LYS A 7 -2.148 2.262 8.169 1.00 0.64 C ATOM 96 O LYS A 7 -2.075 1.214 8.805 1.00 0.61 O ATOM 97 CB LYS A 7 -0.495 4.166 7.973 1.00 0.97 C ATOM 98 CG LYS A 7 -0.186 4.198 9.476 1.00 1.59 C ATOM 99 CD LYS A 7 -0.097 5.652 9.969 1.00 2.32 C ATOM 100 CE LYS A 7 -1.355 6.025 10.774 1.00 3.80 C ATOM 101 NZ LYS A 7 -1.503 7.487 10.950 1.00 5.03 N ATOM 0 H LYS A 7 -0.885 3.798 5.606 1.00 0.63 H new ATOM 0 HA LYS A 7 -0.108 2.080 7.592 1.00 0.74 H new ATOM 0 HB2 LYS A 7 0.388 4.500 7.428 1.00 0.97 H new ATOM 0 HB3 LYS A 7 -1.289 4.883 7.764 1.00 0.97 H new ATOM 0 HG2 LYS A 7 -0.963 3.667 10.026 1.00 1.59 H new ATOM 0 HG3 LYS A 7 0.753 3.681 9.673 1.00 1.59 H new ATOM 0 HD2 LYS A 7 0.790 5.778 10.590 1.00 2.32 H new ATOM 0 HD3 LYS A 7 0.011 6.325 9.118 1.00 2.32 H new ATOM 0 HE2 LYS A 7 -2.236 5.632 10.267 1.00 3.80 H new ATOM 0 HE3 LYS A 7 -1.311 5.547 11.753 1.00 3.80 H new ATOM 0 HZ1 LYS A 7 -2.364 7.685 11.498 1.00 5.03 H new ATOM 0 HZ2 LYS A 7 -0.676 7.861 11.458 1.00 5.03 H new ATOM 0 HZ3 LYS A 7 -1.573 7.944 10.018 1.00 5.03 H new ATOM 115 N SER A 8 -3.264 2.993 8.100 1.00 0.64 N ATOM 116 CA SER A 8 -4.497 2.652 8.796 1.00 0.66 C ATOM 117 C SER A 8 -4.861 1.190 8.538 1.00 0.60 C ATOM 118 O SER A 8 -5.037 0.401 9.469 1.00 0.57 O ATOM 119 CB SER A 8 -5.622 3.589 8.336 1.00 0.68 C ATOM 120 OG SER A 8 -6.802 3.318 9.065 1.00 1.97 O ATOM 0 H SER A 8 -3.332 3.849 7.550 1.00 0.64 H new ATOM 0 HA SER A 8 -4.356 2.779 9.869 1.00 0.66 H new ATOM 0 HB2 SER A 8 -5.325 4.627 8.482 1.00 0.68 H new ATOM 0 HB3 SER A 8 -5.804 3.456 7.270 1.00 0.68 H new ATOM 0 HG SER A 8 -7.516 3.920 8.768 1.00 1.97 H new ATOM 126 N LYS A 9 -4.939 0.818 7.259 1.00 0.62 N ATOM 127 CA LYS A 9 -5.293 -0.539 6.899 1.00 0.60 C ATOM 128 C LYS A 9 -4.244 -1.521 7.437 1.00 0.53 C ATOM 129 O LYS A 9 -4.603 -2.590 7.913 1.00 0.49 O ATOM 130 CB LYS A 9 -5.516 -0.621 5.383 1.00 0.67 C ATOM 131 CG LYS A 9 -6.250 -1.889 4.920 1.00 0.66 C ATOM 132 CD LYS A 9 -7.613 -2.069 5.611 1.00 1.16 C ATOM 133 CE LYS A 9 -8.614 -2.893 4.787 1.00 0.96 C ATOM 134 NZ LYS A 9 -8.218 -4.286 4.520 1.00 2.08 N ATOM 0 H LYS A 9 -4.762 1.437 6.468 1.00 0.62 H new ATOM 0 HA LYS A 9 -6.233 -0.832 7.366 1.00 0.60 H new ATOM 0 HB2 LYS A 9 -6.086 0.252 5.064 1.00 0.67 H new ATOM 0 HB3 LYS A 9 -4.549 -0.571 4.882 1.00 0.67 H new ATOM 0 HG2 LYS A 9 -6.397 -1.846 3.841 1.00 0.66 H new ATOM 0 HG3 LYS A 9 -5.626 -2.760 5.122 1.00 0.66 H new ATOM 0 HD2 LYS A 9 -7.461 -2.555 6.575 1.00 1.16 H new ATOM 0 HD3 LYS A 9 -8.042 -1.087 5.813 1.00 1.16 H new ATOM 0 HE2 LYS A 9 -9.571 -2.899 5.310 1.00 0.96 H new ATOM 0 HE3 LYS A 9 -8.775 -2.390 3.834 1.00 0.96 H new ATOM 0 HZ1 LYS A 9 -8.717 -4.633 3.676 1.00 2.08 H new ATOM 0 HZ2 LYS A 9 -7.192 -4.330 4.358 1.00 2.08 H new ATOM 0 HZ3 LYS A 9 -8.465 -4.880 5.337 1.00 2.08 H new ATOM 148 N ARG A 10 -2.962 -1.149 7.410 1.00 0.57 N ATOM 149 CA ARG A 10 -1.858 -1.934 7.949 1.00 0.54 C ATOM 150 C ARG A 10 -2.110 -2.265 9.424 1.00 0.49 C ATOM 151 O ARG A 10 -2.000 -3.424 9.826 1.00 0.50 O ATOM 152 CB ARG A 10 -0.534 -1.162 7.794 1.00 0.62 C ATOM 153 CG ARG A 10 0.648 -2.078 7.481 1.00 0.79 C ATOM 154 CD ARG A 10 1.978 -1.501 7.983 1.00 1.57 C ATOM 155 NE ARG A 10 2.247 -0.110 7.569 1.00 1.40 N ATOM 156 CZ ARG A 10 2.265 0.967 8.374 1.00 3.03 C ATOM 157 NH1 ARG A 10 1.765 0.885 9.613 1.00 5.03 N ATOM 158 NH2 ARG A 10 2.794 2.119 7.940 1.00 2.78 N ATOM 0 H ARG A 10 -2.658 -0.266 6.999 1.00 0.57 H new ATOM 0 HA ARG A 10 -1.788 -2.868 7.391 1.00 0.54 H new ATOM 0 HB2 ARG A 10 -0.639 -0.425 6.998 1.00 0.62 H new ATOM 0 HB3 ARG A 10 -0.329 -0.612 8.712 1.00 0.62 H new ATOM 0 HG2 ARG A 10 0.481 -3.053 7.939 1.00 0.79 H new ATOM 0 HG3 ARG A 10 0.707 -2.238 6.404 1.00 0.79 H new ATOM 0 HD2 ARG A 10 1.991 -1.550 9.072 1.00 1.57 H new ATOM 0 HD3 ARG A 10 2.790 -2.135 7.626 1.00 1.57 H new ATOM 0 HE ARG A 10 2.437 0.049 6.580 1.00 1.40 H new ATOM 0 HH11 ARG A 10 1.370 0.006 9.947 1.00 5.03 H new ATOM 0 HH12 ARG A 10 1.779 1.702 10.224 1.00 5.03 H new ATOM 0 HH21 ARG A 10 3.183 2.179 6.999 1.00 2.78 H new ATOM 0 HH22 ARG A 10 2.808 2.936 8.551 1.00 2.78 H new ATOM 172 N ILE A 11 -2.452 -1.249 10.229 1.00 0.53 N ATOM 173 CA ILE A 11 -2.812 -1.460 11.628 1.00 0.57 C ATOM 174 C ILE A 11 -3.981 -2.434 11.693 1.00 0.52 C ATOM 175 O ILE A 11 -3.902 -3.437 12.394 1.00 0.56 O ATOM 176 CB ILE A 11 -3.155 -0.153 12.374 1.00 0.76 C ATOM 177 CG1 ILE A 11 -1.904 0.652 12.758 1.00 0.81 C ATOM 178 CG2 ILE A 11 -3.887 -0.466 13.695 1.00 1.06 C ATOM 179 CD1 ILE A 11 -1.373 1.529 11.631 1.00 1.15 C ATOM 0 H ILE A 11 -2.485 -0.274 9.930 1.00 0.53 H new ATOM 0 HA ILE A 11 -1.940 -1.873 12.135 1.00 0.57 H new ATOM 0 HB ILE A 11 -3.774 0.426 11.688 1.00 0.76 H new ATOM 0 HG12 ILE A 11 -2.136 1.281 13.618 1.00 0.81 H new ATOM 0 HG13 ILE A 11 -1.120 -0.038 13.070 1.00 0.81 H new ATOM 0 HG21 ILE A 11 -4.122 0.465 14.210 1.00 1.06 H new ATOM 0 HG22 ILE A 11 -4.810 -1.005 13.481 1.00 1.06 H new ATOM 0 HG23 ILE A 11 -3.247 -1.079 14.329 1.00 1.06 H new ATOM 0 HD11 ILE A 11 -0.490 2.067 11.974 1.00 1.15 H new ATOM 0 HD12 ILE A 11 -1.108 0.904 10.778 1.00 1.15 H new ATOM 0 HD13 ILE A 11 -2.141 2.243 11.333 1.00 1.15 H new ATOM 191 N GLN A 12 -5.067 -2.134 10.979 1.00 0.51 N ATOM 192 CA GLN A 12 -6.267 -2.965 11.028 1.00 0.57 C ATOM 193 C GLN A 12 -5.971 -4.430 10.654 1.00 0.57 C ATOM 194 O GLN A 12 -6.553 -5.351 11.219 1.00 0.68 O ATOM 195 CB GLN A 12 -7.372 -2.343 10.164 1.00 0.63 C ATOM 196 CG GLN A 12 -8.751 -2.584 10.786 1.00 1.79 C ATOM 197 CD GLN A 12 -9.857 -2.001 9.912 1.00 1.83 C ATOM 198 OE1 GLN A 12 -10.112 -2.497 8.818 1.00 2.44 O ATOM 199 NE2 GLN A 12 -10.517 -0.940 10.371 1.00 2.66 N ATOM 0 H GLN A 12 -5.139 -1.324 10.363 1.00 0.51 H new ATOM 0 HA GLN A 12 -6.627 -2.994 12.057 1.00 0.57 H new ATOM 0 HB2 GLN A 12 -7.198 -1.272 10.059 1.00 0.63 H new ATOM 0 HB3 GLN A 12 -7.340 -2.771 9.162 1.00 0.63 H new ATOM 0 HG2 GLN A 12 -8.912 -3.654 10.917 1.00 1.79 H new ATOM 0 HG3 GLN A 12 -8.790 -2.132 11.777 1.00 1.79 H new ATOM 0 HE21 GLN A 12 -10.283 -0.550 11.284 1.00 2.66 H new ATOM 0 HE22 GLN A 12 -11.257 -0.517 9.810 1.00 2.66 H new ATOM 208 N LEU A 13 -5.053 -4.635 9.705 1.00 0.49 N ATOM 209 CA LEU A 13 -4.527 -5.934 9.298 1.00 0.53 C ATOM 210 C LEU A 13 -3.581 -6.523 10.349 1.00 0.52 C ATOM 211 O LEU A 13 -3.426 -7.740 10.420 1.00 0.64 O ATOM 212 CB LEU A 13 -3.794 -5.766 7.956 1.00 0.56 C ATOM 213 CG LEU A 13 -4.664 -5.979 6.710 1.00 0.73 C ATOM 214 CD1 LEU A 13 -4.902 -7.461 6.428 1.00 1.63 C ATOM 215 CD2 LEU A 13 -6.039 -5.319 6.771 1.00 2.08 C ATOM 0 H LEU A 13 -4.641 -3.865 9.179 1.00 0.49 H new ATOM 0 HA LEU A 13 -5.359 -6.631 9.193 1.00 0.53 H new ATOM 0 HB2 LEU A 13 -3.367 -4.764 7.915 1.00 0.56 H new ATOM 0 HB3 LEU A 13 -2.961 -6.469 7.924 1.00 0.56 H new ATOM 0 HG LEU A 13 -4.083 -5.506 5.918 1.00 0.73 H new ATOM 0 HD11 LEU A 13 -5.522 -7.567 5.538 1.00 1.63 H new ATOM 0 HD12 LEU A 13 -3.946 -7.959 6.265 1.00 1.63 H new ATOM 0 HD13 LEU A 13 -5.408 -7.917 7.279 1.00 1.63 H new ATOM 0 HD21 LEU A 13 -6.582 -5.523 5.848 1.00 2.08 H new ATOM 0 HD22 LEU A 13 -6.598 -5.720 7.617 1.00 2.08 H new ATOM 0 HD23 LEU A 13 -5.921 -4.242 6.892 1.00 2.08 H new ATOM 227 N GLY A 14 -2.919 -5.673 11.132 1.00 0.47 N ATOM 228 CA GLY A 14 -1.963 -6.067 12.152 1.00 0.52 C ATOM 229 C GLY A 14 -0.649 -6.530 11.531 1.00 0.48 C ATOM 230 O GLY A 14 0.048 -7.346 12.129 1.00 0.47 O ATOM 0 H GLY A 14 -3.040 -4.662 11.068 1.00 0.47 H new ATOM 0 HA2 GLY A 14 -1.775 -5.227 12.821 1.00 0.52 H new ATOM 0 HA3 GLY A 14 -2.384 -6.869 12.758 1.00 0.52 H new ATOM 234 N LEU A 15 -0.306 -6.006 10.348 1.00 0.57 N ATOM 235 CA LEU A 15 0.927 -6.352 9.644 1.00 0.57 C ATOM 236 C LEU A 15 1.857 -5.138 9.608 1.00 0.52 C ATOM 237 O LEU A 15 1.494 -4.048 10.052 1.00 0.52 O ATOM 238 CB LEU A 15 0.617 -6.859 8.224 1.00 0.58 C ATOM 239 CG LEU A 15 -0.360 -8.047 8.170 1.00 0.75 C ATOM 240 CD1 LEU A 15 -0.527 -8.489 6.711 1.00 0.76 C ATOM 241 CD2 LEU A 15 0.099 -9.252 8.998 1.00 0.94 C ATOM 0 H LEU A 15 -0.882 -5.326 9.852 1.00 0.57 H new ATOM 0 HA LEU A 15 1.430 -7.158 10.178 1.00 0.57 H new ATOM 0 HB2 LEU A 15 0.202 -6.037 7.641 1.00 0.58 H new ATOM 0 HB3 LEU A 15 1.551 -7.151 7.744 1.00 0.58 H new ATOM 0 HG LEU A 15 -1.301 -7.702 8.599 1.00 0.75 H new ATOM 0 HD11 LEU A 15 -1.218 -9.331 6.663 1.00 0.76 H new ATOM 0 HD12 LEU A 15 -0.922 -7.661 6.123 1.00 0.76 H new ATOM 0 HD13 LEU A 15 0.440 -8.790 6.309 1.00 0.76 H new ATOM 0 HD21 LEU A 15 -0.636 -10.052 8.915 1.00 0.94 H new ATOM 0 HD22 LEU A 15 1.061 -9.604 8.626 1.00 0.94 H new ATOM 0 HD23 LEU A 15 0.199 -8.959 10.043 1.00 0.94 H new ATOM 253 N ASN A 16 3.059 -5.325 9.059 1.00 0.63 N ATOM 254 CA ASN A 16 4.061 -4.280 8.864 1.00 0.60 C ATOM 255 C ASN A 16 4.395 -4.155 7.378 1.00 0.55 C ATOM 256 O ASN A 16 4.011 -4.985 6.557 1.00 0.54 O ATOM 257 CB ASN A 16 5.334 -4.573 9.661 1.00 0.65 C ATOM 258 CG ASN A 16 5.986 -5.821 9.104 1.00 0.81 C ATOM 259 OD1 ASN A 16 6.835 -5.755 8.225 1.00 1.17 O ATOM 260 ND2 ASN A 16 5.492 -6.956 9.550 1.00 1.92 N ATOM 0 H ASN A 16 3.370 -6.238 8.728 1.00 0.63 H new ATOM 0 HA ASN A 16 3.646 -3.340 9.226 1.00 0.60 H new ATOM 0 HB2 ASN A 16 6.021 -3.729 9.598 1.00 0.65 H new ATOM 0 HB3 ASN A 16 5.095 -4.711 10.715 1.00 0.65 H new ATOM 0 HD21 ASN A 16 5.816 -7.841 9.160 1.00 1.92 H new ATOM 0 HD22 ASN A 16 4.785 -6.951 10.285 1.00 1.92 H new ATOM 267 N GLN A 17 5.133 -3.093 7.053 1.00 0.53 N ATOM 268 CA GLN A 17 5.476 -2.725 5.681 1.00 0.51 C ATOM 269 C GLN A 17 6.371 -3.787 5.025 1.00 0.42 C ATOM 270 O GLN A 17 6.307 -3.969 3.812 1.00 0.47 O ATOM 271 CB GLN A 17 6.110 -1.318 5.631 1.00 0.57 C ATOM 272 CG GLN A 17 5.077 -0.192 5.741 1.00 0.84 C ATOM 273 CD GLN A 17 5.674 1.216 5.764 1.00 1.07 C ATOM 274 OE1 GLN A 17 5.356 1.973 6.677 1.00 2.51 O ATOM 275 NE2 GLN A 17 6.488 1.589 4.778 1.00 1.20 N ATOM 0 H GLN A 17 5.516 -2.453 7.749 1.00 0.53 H new ATOM 0 HA GLN A 17 4.555 -2.686 5.099 1.00 0.51 H new ATOM 0 HB2 GLN A 17 6.832 -1.222 6.442 1.00 0.57 H new ATOM 0 HB3 GLN A 17 6.662 -1.207 4.698 1.00 0.57 H new ATOM 0 HG2 GLN A 17 4.386 -0.266 4.901 1.00 0.84 H new ATOM 0 HG3 GLN A 17 4.492 -0.340 6.649 1.00 0.84 H new ATOM 0 HE21 GLN A 17 6.728 0.930 4.038 1.00 1.20 H new ATOM 0 HE22 GLN A 17 6.872 2.534 4.763 1.00 1.20 H new ATOM 284 N ALA A 18 7.195 -4.499 5.805 1.00 0.45 N ATOM 285 CA ALA A 18 8.051 -5.561 5.286 1.00 0.44 C ATOM 286 C ALA A 18 7.203 -6.759 4.853 1.00 0.44 C ATOM 287 O ALA A 18 7.308 -7.225 3.719 1.00 0.45 O ATOM 288 CB ALA A 18 9.099 -5.970 6.330 1.00 0.53 C ATOM 0 H ALA A 18 7.283 -4.352 6.810 1.00 0.45 H new ATOM 0 HA ALA A 18 8.583 -5.187 4.411 1.00 0.44 H new ATOM 0 HB1 ALA A 18 9.727 -6.763 5.924 1.00 0.53 H new ATOM 0 HB2 ALA A 18 9.718 -5.109 6.581 1.00 0.53 H new ATOM 0 HB3 ALA A 18 8.597 -6.329 7.228 1.00 0.53 H new ATOM 294 N GLU A 19 6.335 -7.243 5.750 1.00 0.47 N ATOM 295 CA GLU A 19 5.367 -8.273 5.394 1.00 0.52 C ATOM 296 C GLU A 19 4.566 -7.830 4.178 1.00 0.49 C ATOM 297 O GLU A 19 4.418 -8.581 3.221 1.00 0.55 O ATOM 298 CB GLU A 19 4.404 -8.557 6.545 1.00 0.63 C ATOM 299 CG GLU A 19 4.942 -9.628 7.493 1.00 0.69 C ATOM 300 CD GLU A 19 3.920 -9.879 8.590 1.00 1.56 C ATOM 301 OE1 GLU A 19 3.588 -8.885 9.274 1.00 2.62 O ATOM 302 OE2 GLU A 19 3.455 -11.034 8.682 1.00 2.62 O ATOM 0 H GLU A 19 6.288 -6.936 6.722 1.00 0.47 H new ATOM 0 HA GLU A 19 5.921 -9.185 5.171 1.00 0.52 H new ATOM 0 HB2 GLU A 19 4.224 -7.638 7.102 1.00 0.63 H new ATOM 0 HB3 GLU A 19 3.444 -8.879 6.143 1.00 0.63 H new ATOM 0 HG2 GLU A 19 5.140 -10.550 6.946 1.00 0.69 H new ATOM 0 HG3 GLU A 19 5.888 -9.305 7.927 1.00 0.69 H new ATOM 309 N LEU A 20 4.035 -6.610 4.210 1.00 0.45 N ATOM 310 CA LEU A 20 3.254 -6.113 3.095 1.00 0.46 C ATOM 311 C LEU A 20 4.061 -6.184 1.795 1.00 0.45 C ATOM 312 O LEU A 20 3.591 -6.739 0.805 1.00 0.49 O ATOM 313 CB LEU A 20 2.754 -4.700 3.405 1.00 0.51 C ATOM 314 CG LEU A 20 1.404 -4.441 2.731 1.00 0.66 C ATOM 315 CD1 LEU A 20 0.271 -5.105 3.534 1.00 1.93 C ATOM 316 CD2 LEU A 20 1.209 -2.925 2.662 1.00 1.35 C ATOM 0 H LEU A 20 4.133 -5.959 4.989 1.00 0.45 H new ATOM 0 HA LEU A 20 2.378 -6.746 2.949 1.00 0.46 H new ATOM 0 HB2 LEU A 20 2.658 -4.572 4.483 1.00 0.51 H new ATOM 0 HB3 LEU A 20 3.484 -3.967 3.061 1.00 0.51 H new ATOM 0 HG LEU A 20 1.384 -4.868 1.728 1.00 0.66 H new ATOM 0 HD11 LEU A 20 -0.683 -4.913 3.044 1.00 1.93 H new ATOM 0 HD12 LEU A 20 0.443 -6.180 3.585 1.00 1.93 H new ATOM 0 HD13 LEU A 20 0.250 -4.693 4.543 1.00 1.93 H new ATOM 0 HD21 LEU A 20 0.254 -2.702 2.186 1.00 1.35 H new ATOM 0 HD22 LEU A 20 1.217 -2.511 3.670 1.00 1.35 H new ATOM 0 HD23 LEU A 20 2.017 -2.480 2.081 1.00 1.35 H new ATOM 328 N ALA A 21 5.298 -5.680 1.807 1.00 0.43 N ATOM 329 CA ALA A 21 6.196 -5.785 0.666 1.00 0.45 C ATOM 330 C ALA A 21 6.339 -7.231 0.184 1.00 0.42 C ATOM 331 O ALA A 21 6.248 -7.493 -1.014 1.00 0.45 O ATOM 332 CB ALA A 21 7.568 -5.214 1.019 1.00 0.48 C ATOM 0 H ALA A 21 5.699 -5.191 2.607 1.00 0.43 H new ATOM 0 HA ALA A 21 5.760 -5.205 -0.148 1.00 0.45 H new ATOM 0 HB1 ALA A 21 8.230 -5.299 0.157 1.00 0.48 H new ATOM 0 HB2 ALA A 21 7.465 -4.165 1.296 1.00 0.48 H new ATOM 0 HB3 ALA A 21 7.989 -5.771 1.856 1.00 0.48 H new ATOM 338 N GLN A 22 6.558 -8.170 1.108 1.00 0.40 N ATOM 339 CA GLN A 22 6.621 -9.591 0.786 1.00 0.41 C ATOM 340 C GLN A 22 5.323 -10.066 0.119 1.00 0.44 C ATOM 341 O GLN A 22 5.369 -10.750 -0.898 1.00 0.50 O ATOM 342 CB GLN A 22 6.928 -10.402 2.053 1.00 0.48 C ATOM 343 CG GLN A 22 8.405 -10.289 2.466 1.00 1.52 C ATOM 344 CD GLN A 22 9.203 -11.540 2.104 1.00 2.54 C ATOM 345 OE1 GLN A 22 8.960 -12.176 1.084 1.00 3.50 O ATOM 346 NE2 GLN A 22 10.161 -11.922 2.945 1.00 3.32 N ATOM 0 H GLN A 22 6.696 -7.963 2.097 1.00 0.40 H new ATOM 0 HA GLN A 22 7.427 -9.751 0.070 1.00 0.41 H new ATOM 0 HB2 GLN A 22 6.296 -10.052 2.869 1.00 0.48 H new ATOM 0 HB3 GLN A 22 6.678 -11.449 1.882 1.00 0.48 H new ATOM 0 HG2 GLN A 22 8.851 -9.422 1.979 1.00 1.52 H new ATOM 0 HG3 GLN A 22 8.468 -10.118 3.541 1.00 1.52 H new ATOM 0 HE21 GLN A 22 10.346 -11.378 3.788 1.00 3.32 H new ATOM 0 HE22 GLN A 22 10.710 -12.759 2.747 1.00 3.32 H new ATOM 355 N LYS A 23 4.165 -9.694 0.670 1.00 0.46 N ATOM 356 CA LYS A 23 2.860 -10.070 0.126 1.00 0.52 C ATOM 357 C LYS A 23 2.672 -9.495 -1.287 1.00 0.61 C ATOM 358 O LYS A 23 2.070 -10.139 -2.141 1.00 0.70 O ATOM 359 CB LYS A 23 1.735 -9.606 1.068 1.00 0.64 C ATOM 360 CG LYS A 23 1.831 -10.174 2.495 1.00 1.25 C ATOM 361 CD LYS A 23 1.116 -11.519 2.697 1.00 2.23 C ATOM 362 CE LYS A 23 0.246 -11.519 3.964 1.00 1.77 C ATOM 363 NZ LYS A 23 -0.967 -10.685 3.814 1.00 2.44 N ATOM 0 H LYS A 23 4.107 -9.120 1.511 1.00 0.46 H new ATOM 0 HA LYS A 23 2.815 -11.156 0.051 1.00 0.52 H new ATOM 0 HB2 LYS A 23 1.747 -8.517 1.121 1.00 0.64 H new ATOM 0 HB3 LYS A 23 0.775 -9.894 0.639 1.00 0.64 H new ATOM 0 HG2 LYS A 23 2.883 -10.294 2.754 1.00 1.25 H new ATOM 0 HG3 LYS A 23 1.412 -9.447 3.191 1.00 1.25 H new ATOM 0 HD2 LYS A 23 0.493 -11.733 1.829 1.00 2.23 H new ATOM 0 HD3 LYS A 23 1.855 -12.317 2.764 1.00 2.23 H new ATOM 0 HE2 LYS A 23 -0.046 -12.542 4.201 1.00 1.77 H new ATOM 0 HE3 LYS A 23 0.834 -11.153 4.805 1.00 1.77 H new ATOM 0 HZ1 LYS A 23 -1.521 -10.717 4.694 1.00 2.44 H new ATOM 0 HZ2 LYS A 23 -0.690 -9.703 3.614 1.00 2.44 H new ATOM 0 HZ3 LYS A 23 -1.543 -11.049 3.029 1.00 2.44 H new ATOM 377 N VAL A 24 3.197 -8.293 -1.534 1.00 0.61 N ATOM 378 CA VAL A 24 3.251 -7.691 -2.864 1.00 0.73 C ATOM 379 C VAL A 24 4.280 -8.404 -3.748 1.00 0.74 C ATOM 380 O VAL A 24 4.102 -8.483 -4.961 1.00 0.87 O ATOM 381 CB VAL A 24 3.561 -6.192 -2.735 1.00 0.76 C ATOM 382 CG1 VAL A 24 3.721 -5.496 -4.092 1.00 0.86 C ATOM 383 CG2 VAL A 24 2.408 -5.501 -2.013 1.00 0.83 C ATOM 0 H VAL A 24 3.601 -7.705 -0.805 1.00 0.61 H new ATOM 0 HA VAL A 24 2.281 -7.805 -3.348 1.00 0.73 H new ATOM 0 HB VAL A 24 4.501 -6.116 -2.189 1.00 0.76 H new ATOM 0 HG11 VAL A 24 3.939 -4.439 -3.936 1.00 0.86 H new ATOM 0 HG12 VAL A 24 4.540 -5.958 -4.643 1.00 0.86 H new ATOM 0 HG13 VAL A 24 2.798 -5.596 -4.663 1.00 0.86 H new ATOM 0 HG21 VAL A 24 2.623 -4.437 -1.919 1.00 0.83 H new ATOM 0 HG22 VAL A 24 1.489 -5.636 -2.583 1.00 0.83 H new ATOM 0 HG23 VAL A 24 2.287 -5.936 -1.021 1.00 0.83 H new ATOM 393 N GLY A 25 5.362 -8.908 -3.159 1.00 0.64 N ATOM 394 CA GLY A 25 6.461 -9.519 -3.887 1.00 0.70 C ATOM 395 C GLY A 25 7.434 -8.447 -4.368 1.00 0.75 C ATOM 396 O GLY A 25 7.984 -8.547 -5.463 1.00 0.90 O ATOM 0 H GLY A 25 5.498 -8.901 -2.148 1.00 0.64 H new ATOM 0 HA2 GLY A 25 6.981 -10.231 -3.246 1.00 0.70 H new ATOM 0 HA3 GLY A 25 6.076 -10.080 -4.739 1.00 0.70 H new ATOM 400 N THR A 26 7.660 -7.429 -3.534 1.00 0.64 N ATOM 401 CA THR A 26 8.680 -6.409 -3.732 1.00 0.69 C ATOM 402 C THR A 26 9.455 -6.250 -2.422 1.00 0.63 C ATOM 403 O THR A 26 9.482 -7.157 -1.591 1.00 0.60 O ATOM 404 CB THR A 26 8.038 -5.094 -4.217 1.00 0.74 C ATOM 405 OG1 THR A 26 9.060 -4.175 -4.581 1.00 0.85 O ATOM 406 CG2 THR A 26 7.110 -4.481 -3.156 1.00 0.67 C ATOM 0 H THR A 26 7.120 -7.292 -2.679 1.00 0.64 H new ATOM 0 HA THR A 26 9.383 -6.704 -4.511 1.00 0.69 H new ATOM 0 HB THR A 26 7.420 -5.317 -5.087 1.00 0.74 H new ATOM 0 HG1 THR A 26 8.962 -3.935 -5.526 1.00 0.85 H new ATOM 0 HG21 THR A 26 6.679 -3.556 -3.540 1.00 0.67 H new ATOM 0 HG22 THR A 26 6.310 -5.184 -2.922 1.00 0.67 H new ATOM 0 HG23 THR A 26 7.681 -4.268 -2.253 1.00 0.67 H new ATOM 414 N THR A 27 10.065 -5.084 -2.234 1.00 0.67 N ATOM 415 CA THR A 27 10.838 -4.703 -1.072 1.00 0.62 C ATOM 416 C THR A 27 10.156 -3.539 -0.353 1.00 0.54 C ATOM 417 O THR A 27 9.479 -2.716 -0.974 1.00 0.56 O ATOM 418 CB THR A 27 12.239 -4.308 -1.554 1.00 0.75 C ATOM 419 OG1 THR A 27 12.118 -3.430 -2.659 1.00 0.81 O ATOM 420 CG2 THR A 27 13.042 -5.556 -1.956 1.00 0.92 C ATOM 0 H THR A 27 10.027 -4.342 -2.933 1.00 0.67 H new ATOM 0 HA THR A 27 10.911 -5.529 -0.365 1.00 0.62 H new ATOM 0 HB THR A 27 12.770 -3.807 -0.744 1.00 0.75 H new ATOM 0 HG1 THR A 27 13.010 -3.172 -2.971 1.00 0.81 H new ATOM 0 HG21 THR A 27 14.034 -5.257 -2.296 1.00 0.92 H new ATOM 0 HG22 THR A 27 13.138 -6.220 -1.097 1.00 0.92 H new ATOM 0 HG23 THR A 27 12.525 -6.078 -2.761 1.00 0.92 H new ATOM 428 N GLN A 28 10.371 -3.463 0.968 1.00 0.53 N ATOM 429 CA GLN A 28 9.896 -2.377 1.815 1.00 0.51 C ATOM 430 C GLN A 28 10.167 -1.024 1.163 1.00 0.53 C ATOM 431 O GLN A 28 9.320 -0.143 1.220 1.00 0.53 O ATOM 432 CB GLN A 28 10.552 -2.478 3.198 1.00 0.59 C ATOM 433 CG GLN A 28 10.027 -1.406 4.161 1.00 0.70 C ATOM 434 CD GLN A 28 10.671 -1.536 5.536 1.00 1.05 C ATOM 435 OE1 GLN A 28 11.544 -0.758 5.899 1.00 2.26 O ATOM 436 NE2 GLN A 28 10.260 -2.537 6.309 1.00 2.25 N ATOM 0 H GLN A 28 10.892 -4.174 1.482 1.00 0.53 H new ATOM 0 HA GLN A 28 8.817 -2.464 1.939 1.00 0.51 H new ATOM 0 HB2 GLN A 28 10.364 -3.466 3.618 1.00 0.59 H new ATOM 0 HB3 GLN A 28 11.632 -2.376 3.095 1.00 0.59 H new ATOM 0 HG2 GLN A 28 10.231 -0.416 3.753 1.00 0.70 H new ATOM 0 HG3 GLN A 28 8.945 -1.496 4.254 1.00 0.70 H new ATOM 0 HE21 GLN A 28 9.531 -3.169 5.980 1.00 2.25 H new ATOM 0 HE22 GLN A 28 10.674 -2.672 7.231 1.00 2.25 H new ATOM 445 N GLN A 29 11.321 -0.867 0.512 1.00 0.60 N ATOM 446 CA GLN A 29 11.693 0.344 -0.204 1.00 0.67 C ATOM 447 C GLN A 29 10.556 0.867 -1.098 1.00 0.63 C ATOM 448 O GLN A 29 10.270 2.065 -1.116 1.00 0.65 O ATOM 449 CB GLN A 29 12.959 0.063 -1.030 1.00 0.80 C ATOM 450 CG GLN A 29 13.842 1.308 -1.169 1.00 1.64 C ATOM 451 CD GLN A 29 14.549 1.636 0.145 1.00 2.77 C ATOM 452 OE1 GLN A 29 15.381 0.866 0.609 1.00 3.68 O ATOM 453 NE2 GLN A 29 14.221 2.765 0.766 1.00 3.53 N ATOM 0 H GLN A 29 12.034 -1.595 0.470 1.00 0.60 H new ATOM 0 HA GLN A 29 11.893 1.129 0.525 1.00 0.67 H new ATOM 0 HB2 GLN A 29 13.530 -0.736 -0.557 1.00 0.80 H new ATOM 0 HB3 GLN A 29 12.674 -0.292 -2.020 1.00 0.80 H new ATOM 0 HG2 GLN A 29 14.582 1.146 -1.952 1.00 1.64 H new ATOM 0 HG3 GLN A 29 13.232 2.157 -1.478 1.00 1.64 H new ATOM 0 HE21 GLN A 29 13.525 3.388 0.357 1.00 3.53 H new ATOM 0 HE22 GLN A 29 14.666 3.008 1.651 1.00 3.53 H new ATOM 462 N SER A 30 9.900 -0.028 -1.845 1.00 0.61 N ATOM 463 CA SER A 30 8.812 0.375 -2.732 1.00 0.61 C ATOM 464 C SER A 30 7.614 0.882 -1.922 1.00 0.54 C ATOM 465 O SER A 30 6.943 1.841 -2.303 1.00 0.57 O ATOM 466 CB SER A 30 8.370 -0.807 -3.591 1.00 0.67 C ATOM 467 OG SER A 30 9.446 -1.435 -4.260 1.00 0.94 O ATOM 0 H SER A 30 10.104 -1.027 -1.851 1.00 0.61 H new ATOM 0 HA SER A 30 9.176 1.178 -3.372 1.00 0.61 H new ATOM 0 HB2 SER A 30 7.864 -1.538 -2.961 1.00 0.67 H new ATOM 0 HB3 SER A 30 7.643 -0.463 -4.326 1.00 0.67 H new ATOM 0 HG SER A 30 9.278 -2.399 -4.317 1.00 0.94 H new ATOM 473 N ILE A 31 7.341 0.205 -0.806 1.00 0.53 N ATOM 474 CA ILE A 31 6.245 0.540 0.086 1.00 0.53 C ATOM 475 C ILE A 31 6.525 1.921 0.681 1.00 0.48 C ATOM 476 O ILE A 31 5.713 2.823 0.542 1.00 0.52 O ATOM 477 CB ILE A 31 6.072 -0.579 1.132 1.00 0.60 C ATOM 478 CG1 ILE A 31 5.945 -1.968 0.478 1.00 0.94 C ATOM 479 CG2 ILE A 31 4.872 -0.342 2.051 1.00 0.76 C ATOM 480 CD1 ILE A 31 4.912 -2.048 -0.650 1.00 0.73 C ATOM 0 H ILE A 31 7.885 -0.601 -0.498 1.00 0.53 H new ATOM 0 HA ILE A 31 5.291 0.602 -0.438 1.00 0.53 H new ATOM 0 HB ILE A 31 6.979 -0.554 1.736 1.00 0.60 H new ATOM 0 HG12 ILE A 31 6.918 -2.260 0.083 1.00 0.94 H new ATOM 0 HG13 ILE A 31 5.682 -2.695 1.247 1.00 0.94 H new ATOM 0 HG21 ILE A 31 4.796 -1.159 2.768 1.00 0.76 H new ATOM 0 HG22 ILE A 31 5.003 0.599 2.585 1.00 0.76 H new ATOM 0 HG23 ILE A 31 3.961 -0.297 1.455 1.00 0.76 H new ATOM 0 HD11 ILE A 31 4.890 -3.061 -1.052 1.00 0.73 H new ATOM 0 HD12 ILE A 31 3.927 -1.791 -0.260 1.00 0.73 H new ATOM 0 HD13 ILE A 31 5.183 -1.349 -1.442 1.00 0.73 H new ATOM 492 N GLU A 32 7.716 2.116 1.256 1.00 0.49 N ATOM 493 CA GLU A 32 8.208 3.403 1.727 1.00 0.54 C ATOM 494 C GLU A 32 7.996 4.486 0.664 1.00 0.58 C ATOM 495 O GLU A 32 7.479 5.559 0.960 1.00 0.61 O ATOM 496 CB GLU A 32 9.694 3.276 2.097 1.00 0.72 C ATOM 497 CG GLU A 32 10.212 4.500 2.866 1.00 0.78 C ATOM 498 CD GLU A 32 9.661 4.576 4.285 1.00 1.88 C ATOM 499 OE1 GLU A 32 9.553 3.500 4.912 1.00 3.12 O ATOM 500 OE2 GLU A 32 9.345 5.708 4.707 1.00 2.81 O ATOM 0 H GLU A 32 8.380 1.357 1.408 1.00 0.49 H new ATOM 0 HA GLU A 32 7.648 3.700 2.614 1.00 0.54 H new ATOM 0 HB2 GLU A 32 9.840 2.381 2.702 1.00 0.72 H new ATOM 0 HB3 GLU A 32 10.282 3.145 1.189 1.00 0.72 H new ATOM 0 HG2 GLU A 32 11.301 4.467 2.904 1.00 0.78 H new ATOM 0 HG3 GLU A 32 9.940 5.406 2.325 1.00 0.78 H new ATOM 507 N GLN A 33 8.390 4.223 -0.587 1.00 0.67 N ATOM 508 CA GLN A 33 8.130 5.142 -1.683 1.00 0.80 C ATOM 509 C GLN A 33 6.639 5.486 -1.776 1.00 0.74 C ATOM 510 O GLN A 33 6.282 6.665 -1.817 1.00 0.79 O ATOM 511 CB GLN A 33 8.714 4.577 -2.986 1.00 1.02 C ATOM 512 CG GLN A 33 8.036 5.143 -4.236 1.00 1.98 C ATOM 513 CD GLN A 33 8.980 5.205 -5.429 1.00 2.28 C ATOM 514 OE1 GLN A 33 9.387 6.289 -5.836 1.00 3.14 O ATOM 515 NE2 GLN A 33 9.357 4.057 -5.979 1.00 2.42 N ATOM 0 H GLN A 33 8.891 3.377 -0.859 1.00 0.67 H new ATOM 0 HA GLN A 33 8.635 6.089 -1.493 1.00 0.80 H new ATOM 0 HB2 GLN A 33 9.781 4.797 -3.026 1.00 1.02 H new ATOM 0 HB3 GLN A 33 8.613 3.492 -2.983 1.00 1.02 H new ATOM 0 HG2 GLN A 33 7.174 4.526 -4.490 1.00 1.98 H new ATOM 0 HG3 GLN A 33 7.660 6.143 -4.021 1.00 1.98 H new ATOM 0 HE21 GLN A 33 8.998 3.175 -5.614 1.00 2.42 H new ATOM 0 HE22 GLN A 33 10.006 4.057 -6.766 1.00 2.42 H new ATOM 524 N LEU A 34 5.765 4.486 -1.846 1.00 0.73 N ATOM 525 CA LEU A 34 4.335 4.761 -1.939 1.00 0.75 C ATOM 526 C LEU A 34 3.832 5.561 -0.720 1.00 0.69 C ATOM 527 O LEU A 34 3.113 6.546 -0.886 1.00 0.77 O ATOM 528 CB LEU A 34 3.557 3.462 -2.187 1.00 0.81 C ATOM 529 CG LEU A 34 2.037 3.677 -2.285 1.00 1.01 C ATOM 530 CD1 LEU A 34 1.604 4.535 -3.486 1.00 1.20 C ATOM 531 CD2 LEU A 34 1.350 2.310 -2.368 1.00 1.59 C ATOM 0 H LEU A 34 6.015 3.497 -1.840 1.00 0.73 H new ATOM 0 HA LEU A 34 4.152 5.403 -2.800 1.00 0.75 H new ATOM 0 HB2 LEU A 34 3.913 3.003 -3.109 1.00 0.81 H new ATOM 0 HB3 LEU A 34 3.767 2.760 -1.380 1.00 0.81 H new ATOM 0 HG LEU A 34 1.738 4.226 -1.392 1.00 1.01 H new ATOM 0 HD11 LEU A 34 0.519 4.641 -3.485 1.00 1.20 H new ATOM 0 HD12 LEU A 34 2.064 5.520 -3.414 1.00 1.20 H new ATOM 0 HD13 LEU A 34 1.921 4.053 -4.411 1.00 1.20 H new ATOM 0 HD21 LEU A 34 0.271 2.449 -2.438 1.00 1.59 H new ATOM 0 HD22 LEU A 34 1.705 1.777 -3.250 1.00 1.59 H new ATOM 0 HD23 LEU A 34 1.584 1.730 -1.475 1.00 1.59 H new ATOM 543 N GLU A 35 4.255 5.184 0.487 1.00 0.61 N ATOM 544 CA GLU A 35 3.920 5.835 1.753 1.00 0.66 C ATOM 545 C GLU A 35 4.507 7.249 1.846 1.00 0.81 C ATOM 546 O GLU A 35 3.919 8.118 2.484 1.00 1.18 O ATOM 547 CB GLU A 35 4.356 4.924 2.915 1.00 0.75 C ATOM 548 CG GLU A 35 3.270 3.903 3.300 1.00 0.85 C ATOM 549 CD GLU A 35 2.655 3.181 2.108 1.00 2.50 C ATOM 550 OE1 GLU A 35 1.760 3.784 1.477 1.00 3.71 O ATOM 551 OE2 GLU A 35 3.059 2.026 1.874 1.00 3.68 O ATOM 0 H GLU A 35 4.869 4.379 0.614 1.00 0.61 H new ATOM 0 HA GLU A 35 2.841 5.974 1.814 1.00 0.66 H new ATOM 0 HB2 GLU A 35 5.266 4.394 2.635 1.00 0.75 H new ATOM 0 HB3 GLU A 35 4.598 5.537 3.783 1.00 0.75 H new ATOM 0 HG2 GLU A 35 3.701 3.165 3.977 1.00 0.85 H new ATOM 0 HG3 GLU A 35 2.480 4.416 3.849 1.00 0.85 H new ATOM 558 N ASN A 36 5.594 7.524 1.131 1.00 0.74 N ATOM 559 CA ASN A 36 6.094 8.880 0.914 1.00 0.86 C ATOM 560 C ASN A 36 5.191 9.687 -0.028 1.00 0.77 C ATOM 561 O ASN A 36 5.401 10.888 -0.184 1.00 0.85 O ATOM 562 CB ASN A 36 7.503 8.832 0.318 1.00 1.42 C ATOM 563 CG ASN A 36 8.631 9.062 1.313 1.00 1.28 C ATOM 564 OD1 ASN A 36 8.624 10.027 2.068 1.00 2.42 O ATOM 565 ND2 ASN A 36 9.671 8.236 1.234 1.00 1.75 N ATOM 0 H ASN A 36 6.159 6.804 0.681 1.00 0.74 H new ATOM 0 HA ASN A 36 6.106 9.373 1.886 1.00 0.86 H new ATOM 0 HB2 ASN A 36 7.648 7.861 -0.155 1.00 1.42 H new ATOM 0 HB3 ASN A 36 7.574 9.583 -0.469 1.00 1.42 H new ATOM 0 HD21 ASN A 36 10.495 8.397 1.813 1.00 1.75 H new ATOM 0 HD22 ASN A 36 9.644 7.442 0.595 1.00 1.75 H new ATOM 572 N GLY A 37 4.195 9.069 -0.670 1.00 0.94 N ATOM 573 CA GLY A 37 3.222 9.774 -1.490 1.00 1.49 C ATOM 574 C GLY A 37 3.859 10.461 -2.696 1.00 1.12 C ATOM 575 O GLY A 37 3.372 11.494 -3.145 1.00 1.48 O ATOM 0 H GLY A 37 4.046 8.061 -0.631 1.00 0.94 H new ATOM 0 HA2 GLY A 37 2.465 9.070 -1.835 1.00 1.49 H new ATOM 0 HA3 GLY A 37 2.710 10.519 -0.881 1.00 1.49 H new ATOM 579 N LYS A 38 4.927 9.867 -3.238 1.00 1.17 N ATOM 580 CA LYS A 38 5.660 10.406 -4.379 1.00 1.89 C ATOM 581 C LYS A 38 5.262 9.724 -5.693 1.00 1.81 C ATOM 582 O LYS A 38 5.772 10.100 -6.744 1.00 2.34 O ATOM 583 CB LYS A 38 7.176 10.359 -4.109 1.00 2.57 C ATOM 584 CG LYS A 38 7.722 8.943 -3.868 1.00 3.08 C ATOM 585 CD LYS A 38 9.243 8.892 -3.641 1.00 3.37 C ATOM 586 CE LYS A 38 9.663 9.462 -2.281 1.00 4.17 C ATOM 587 NZ LYS A 38 11.126 9.579 -2.140 1.00 5.10 N ATOM 0 H LYS A 38 5.308 8.988 -2.889 1.00 1.17 H new ATOM 0 HA LYS A 38 5.385 11.453 -4.503 1.00 1.89 H new ATOM 0 HB2 LYS A 38 7.700 10.800 -4.957 1.00 2.57 H new ATOM 0 HB3 LYS A 38 7.400 10.977 -3.239 1.00 2.57 H new ATOM 0 HG2 LYS A 38 7.220 8.513 -3.001 1.00 3.08 H new ATOM 0 HG3 LYS A 38 7.471 8.317 -4.724 1.00 3.08 H new ATOM 0 HD2 LYS A 38 9.582 7.859 -3.717 1.00 3.37 H new ATOM 0 HD3 LYS A 38 9.742 9.450 -4.433 1.00 3.37 H new ATOM 0 HE2 LYS A 38 9.210 10.444 -2.148 1.00 4.17 H new ATOM 0 HE3 LYS A 38 9.276 8.822 -1.488 1.00 4.17 H new ATOM 0 HZ1 LYS A 38 11.354 9.969 -1.203 1.00 5.10 H new ATOM 0 HZ2 LYS A 38 11.561 8.639 -2.239 1.00 5.10 H new ATOM 0 HZ3 LYS A 38 11.496 10.211 -2.878 1.00 5.10 H new ATOM 601 N THR A 39 4.364 8.729 -5.646 1.00 1.36 N ATOM 602 CA THR A 39 3.899 8.008 -6.823 1.00 1.39 C ATOM 603 C THR A 39 2.380 8.129 -6.921 1.00 1.45 C ATOM 604 O THR A 39 1.677 7.810 -5.966 1.00 1.59 O ATOM 605 CB THR A 39 4.321 6.535 -6.740 1.00 1.40 C ATOM 606 OG1 THR A 39 5.682 6.434 -6.379 1.00 2.43 O ATOM 607 CG2 THR A 39 4.130 5.856 -8.097 1.00 1.19 C ATOM 0 H THR A 39 3.940 8.405 -4.777 1.00 1.36 H new ATOM 0 HA THR A 39 4.348 8.440 -7.717 1.00 1.39 H new ATOM 0 HB THR A 39 3.702 6.047 -5.987 1.00 1.40 H new ATOM 0 HG1 THR A 39 5.938 5.489 -6.328 1.00 2.43 H new ATOM 0 HG21 THR A 39 4.432 4.811 -8.027 1.00 1.19 H new ATOM 0 HG22 THR A 39 3.081 5.911 -8.387 1.00 1.19 H new ATOM 0 HG23 THR A 39 4.740 6.361 -8.846 1.00 1.19 H new ATOM 615 N LYS A 40 1.876 8.572 -8.079 1.00 1.56 N ATOM 616 CA LYS A 40 0.444 8.657 -8.334 1.00 1.74 C ATOM 617 C LYS A 40 -0.143 7.280 -8.673 1.00 1.47 C ATOM 618 O LYS A 40 -1.249 6.961 -8.247 1.00 1.54 O ATOM 619 CB LYS A 40 0.144 9.726 -9.406 1.00 2.15 C ATOM 620 CG LYS A 40 0.995 9.614 -10.687 1.00 2.35 C ATOM 621 CD LYS A 40 0.372 10.286 -11.925 1.00 3.16 C ATOM 622 CE LYS A 40 0.686 11.784 -12.060 1.00 3.62 C ATOM 623 NZ LYS A 40 -0.013 12.617 -11.059 1.00 4.82 N ATOM 0 H LYS A 40 2.454 8.880 -8.861 1.00 1.56 H new ATOM 0 HA LYS A 40 -0.056 8.981 -7.421 1.00 1.74 H new ATOM 0 HB2 LYS A 40 -0.909 9.661 -9.679 1.00 2.15 H new ATOM 0 HB3 LYS A 40 0.299 10.712 -8.969 1.00 2.15 H new ATOM 0 HG2 LYS A 40 1.972 10.060 -10.500 1.00 2.35 H new ATOM 0 HG3 LYS A 40 1.162 8.560 -10.907 1.00 2.35 H new ATOM 0 HD2 LYS A 40 0.725 9.771 -12.819 1.00 3.16 H new ATOM 0 HD3 LYS A 40 -0.710 10.156 -11.888 1.00 3.16 H new ATOM 0 HE2 LYS A 40 1.761 11.934 -11.961 1.00 3.62 H new ATOM 0 HE3 LYS A 40 0.408 12.118 -13.060 1.00 3.62 H new ATOM 0 HZ1 LYS A 40 0.014 13.613 -11.356 1.00 4.82 H new ATOM 0 HZ2 LYS A 40 -1.002 12.307 -10.979 1.00 4.82 H new ATOM 0 HZ3 LYS A 40 0.457 12.518 -10.136 1.00 4.82 H new ATOM 637 N ARG A 41 0.564 6.488 -9.487 1.00 1.25 N ATOM 638 CA ARG A 41 0.089 5.203 -9.983 1.00 1.01 C ATOM 639 C ARG A 41 1.301 4.280 -10.174 1.00 0.82 C ATOM 640 O ARG A 41 1.874 4.270 -11.261 1.00 1.02 O ATOM 641 CB ARG A 41 -0.710 5.414 -11.285 1.00 1.15 C ATOM 642 CG ARG A 41 -1.418 4.126 -11.741 1.00 1.02 C ATOM 643 CD ARG A 41 -2.896 4.367 -12.090 1.00 1.92 C ATOM 644 NE ARG A 41 -3.074 5.198 -13.294 1.00 2.39 N ATOM 645 CZ ARG A 41 -3.054 4.745 -14.561 1.00 2.50 C ATOM 646 NH1 ARG A 41 -2.769 3.461 -14.802 1.00 3.16 N ATOM 647 NH2 ARG A 41 -3.318 5.575 -15.577 1.00 3.27 N ATOM 0 H ARG A 41 1.496 6.731 -9.822 1.00 1.25 H new ATOM 0 HA ARG A 41 -0.588 4.730 -9.271 1.00 1.01 H new ATOM 0 HB2 ARG A 41 -1.450 6.200 -11.133 1.00 1.15 H new ATOM 0 HB3 ARG A 41 -0.038 5.756 -12.072 1.00 1.15 H new ATOM 0 HG2 ARG A 41 -0.903 3.719 -12.611 1.00 1.02 H new ATOM 0 HG3 ARG A 41 -1.350 3.377 -10.952 1.00 1.02 H new ATOM 0 HD2 ARG A 41 -3.389 3.407 -12.241 1.00 1.92 H new ATOM 0 HD3 ARG A 41 -3.389 4.849 -11.246 1.00 1.92 H new ATOM 0 HE ARG A 41 -3.225 6.197 -13.156 1.00 2.39 H new ATOM 0 HH11 ARG A 41 -2.568 2.829 -14.027 1.00 3.16 H new ATOM 0 HH12 ARG A 41 -2.753 3.113 -15.761 1.00 3.16 H new ATOM 0 HH21 ARG A 41 -3.535 6.554 -15.392 1.00 3.27 H new ATOM 0 HH22 ARG A 41 -3.302 5.228 -16.536 1.00 3.27 H new ATOM 661 N PRO A 42 1.738 3.547 -9.141 1.00 0.64 N ATOM 662 CA PRO A 42 2.819 2.586 -9.265 1.00 0.70 C ATOM 663 C PRO A 42 2.359 1.375 -10.066 1.00 0.62 C ATOM 664 O PRO A 42 1.168 1.167 -10.293 1.00 0.65 O ATOM 665 CB PRO A 42 3.174 2.157 -7.841 1.00 0.81 C ATOM 666 CG PRO A 42 1.895 2.410 -7.050 1.00 0.75 C ATOM 667 CD PRO A 42 1.114 3.467 -7.839 1.00 0.65 C ATOM 0 HA PRO A 42 3.675 3.021 -9.781 1.00 0.70 H new ATOM 0 HB2 PRO A 42 3.467 1.108 -7.801 1.00 0.81 H new ATOM 0 HB3 PRO A 42 4.009 2.736 -7.446 1.00 0.81 H new ATOM 0 HG2 PRO A 42 1.314 1.494 -6.944 1.00 0.75 H new ATOM 0 HG3 PRO A 42 2.122 2.762 -6.044 1.00 0.75 H new ATOM 0 HD2 PRO A 42 0.064 3.188 -7.928 1.00 0.65 H new ATOM 0 HD3 PRO A 42 1.146 4.432 -7.333 1.00 0.65 H new ATOM 675 N ARG A 43 3.320 0.535 -10.441 1.00 0.65 N ATOM 676 CA ARG A 43 3.036 -0.707 -11.134 1.00 0.64 C ATOM 677 C ARG A 43 2.314 -1.674 -10.202 1.00 0.55 C ATOM 678 O ARG A 43 1.369 -2.340 -10.613 1.00 0.56 O ATOM 679 CB ARG A 43 4.349 -1.271 -11.699 1.00 0.77 C ATOM 680 CG ARG A 43 4.126 -2.359 -12.755 1.00 1.98 C ATOM 681 CD ARG A 43 4.240 -3.779 -12.178 1.00 2.97 C ATOM 682 NE ARG A 43 3.712 -4.789 -13.109 1.00 4.23 N ATOM 683 CZ ARG A 43 4.259 -5.143 -14.285 1.00 4.85 C ATOM 684 NH1 ARG A 43 5.445 -4.643 -14.651 1.00 4.52 N ATOM 685 NH2 ARG A 43 3.614 -5.989 -15.094 1.00 6.33 N ATOM 0 H ARG A 43 4.312 0.700 -10.271 1.00 0.65 H new ATOM 0 HA ARG A 43 2.364 -0.538 -11.975 1.00 0.64 H new ATOM 0 HB2 ARG A 43 4.928 -0.459 -12.138 1.00 0.77 H new ATOM 0 HB3 ARG A 43 4.944 -1.681 -10.882 1.00 0.77 H new ATOM 0 HG2 ARG A 43 3.139 -2.230 -13.200 1.00 1.98 H new ATOM 0 HG3 ARG A 43 4.855 -2.237 -13.556 1.00 1.98 H new ATOM 0 HD2 ARG A 43 5.284 -3.999 -11.956 1.00 2.97 H new ATOM 0 HD3 ARG A 43 3.696 -3.833 -11.235 1.00 2.97 H new ATOM 0 HE ARG A 43 2.852 -5.264 -12.837 1.00 4.23 H new ATOM 0 HH11 ARG A 43 5.935 -3.992 -14.037 1.00 4.52 H new ATOM 0 HH12 ARG A 43 5.859 -4.913 -15.544 1.00 4.52 H new ATOM 0 HH21 ARG A 43 2.707 -6.366 -14.819 1.00 6.33 H new ATOM 0 HH22 ARG A 43 4.029 -6.258 -15.986 1.00 6.33 H new ATOM 699 N PHE A 44 2.733 -1.715 -8.935 1.00 0.52 N ATOM 700 CA PHE A 44 2.189 -2.637 -7.949 1.00 0.45 C ATOM 701 C PHE A 44 0.978 -2.055 -7.224 1.00 0.45 C ATOM 702 O PHE A 44 0.632 -2.522 -6.144 1.00 0.44 O ATOM 703 CB PHE A 44 3.301 -3.041 -6.969 1.00 0.47 C ATOM 704 CG PHE A 44 4.058 -1.873 -6.364 1.00 0.57 C ATOM 705 CD1 PHE A 44 3.491 -1.122 -5.318 1.00 1.45 C ATOM 706 CD2 PHE A 44 5.300 -1.491 -6.899 1.00 2.23 C ATOM 707 CE1 PHE A 44 4.168 -0.010 -4.794 1.00 1.40 C ATOM 708 CE2 PHE A 44 5.960 -0.352 -6.406 1.00 2.39 C ATOM 709 CZ PHE A 44 5.397 0.381 -5.345 1.00 0.96 C ATOM 0 H PHE A 44 3.463 -1.104 -8.568 1.00 0.52 H new ATOM 0 HA PHE A 44 1.829 -3.527 -8.464 1.00 0.45 H new ATOM 0 HB2 PHE A 44 2.862 -3.630 -6.164 1.00 0.47 H new ATOM 0 HB3 PHE A 44 4.009 -3.687 -7.488 1.00 0.47 H new ATOM 0 HD1 PHE A 44 2.529 -1.403 -4.916 1.00 1.45 H new ATOM 0 HD2 PHE A 44 5.748 -2.074 -7.690 1.00 2.23 H new ATOM 0 HE1 PHE A 44 3.744 0.543 -3.969 1.00 1.40 H new ATOM 0 HE2 PHE A 44 6.898 -0.040 -6.841 1.00 2.39 H new ATOM 0 HZ PHE A 44 5.912 1.246 -4.954 1.00 0.96 H new ATOM 719 N LEU A 45 0.299 -1.055 -7.796 1.00 0.53 N ATOM 720 CA LEU A 45 -0.897 -0.498 -7.165 1.00 0.69 C ATOM 721 C LEU A 45 -1.951 -1.586 -6.843 1.00 0.69 C ATOM 722 O LEU A 45 -2.389 -1.656 -5.694 1.00 0.75 O ATOM 723 CB LEU A 45 -1.418 0.692 -7.996 1.00 0.92 C ATOM 724 CG LEU A 45 -2.214 1.798 -7.268 1.00 0.95 C ATOM 725 CD1 LEU A 45 -3.540 1.265 -6.760 1.00 2.26 C ATOM 726 CD2 LEU A 45 -1.513 2.543 -6.117 1.00 2.20 C ATOM 0 H LEU A 45 0.554 -0.621 -8.683 1.00 0.53 H new ATOM 0 HA LEU A 45 -0.639 -0.097 -6.185 1.00 0.69 H new ATOM 0 HB2 LEU A 45 -0.561 1.162 -8.479 1.00 0.92 H new ATOM 0 HB3 LEU A 45 -2.051 0.293 -8.788 1.00 0.92 H new ATOM 0 HG LEU A 45 -2.337 2.546 -8.051 1.00 0.95 H new ATOM 0 HD11 LEU A 45 -4.082 2.062 -6.251 1.00 2.26 H new ATOM 0 HD12 LEU A 45 -4.132 0.903 -7.600 1.00 2.26 H new ATOM 0 HD13 LEU A 45 -3.360 0.447 -6.063 1.00 2.26 H new ATOM 0 HD21 LEU A 45 -2.190 3.289 -5.701 1.00 2.20 H new ATOM 0 HD22 LEU A 45 -1.235 1.832 -5.339 1.00 2.20 H new ATOM 0 HD23 LEU A 45 -0.618 3.036 -6.495 1.00 2.20 H new ATOM 738 N PRO A 46 -2.353 -2.466 -7.785 1.00 0.69 N ATOM 739 CA PRO A 46 -3.334 -3.507 -7.494 1.00 0.76 C ATOM 740 C PRO A 46 -2.810 -4.521 -6.487 1.00 0.67 C ATOM 741 O PRO A 46 -3.536 -4.932 -5.581 1.00 0.75 O ATOM 742 CB PRO A 46 -3.700 -4.157 -8.830 1.00 0.84 C ATOM 743 CG PRO A 46 -2.548 -3.810 -9.771 1.00 0.78 C ATOM 744 CD PRO A 46 -1.864 -2.589 -9.155 1.00 0.68 C ATOM 0 HA PRO A 46 -4.219 -3.077 -7.026 1.00 0.76 H new ATOM 0 HB2 PRO A 46 -3.812 -5.236 -8.726 1.00 0.84 H new ATOM 0 HB3 PRO A 46 -4.647 -3.773 -9.209 1.00 0.84 H new ATOM 0 HG2 PRO A 46 -1.852 -4.644 -9.862 1.00 0.78 H new ATOM 0 HG3 PRO A 46 -2.914 -3.589 -10.774 1.00 0.78 H new ATOM 0 HD2 PRO A 46 -0.781 -2.708 -9.168 1.00 0.68 H new ATOM 0 HD3 PRO A 46 -2.093 -1.690 -9.727 1.00 0.68 H new ATOM 752 N GLU A 47 -1.552 -4.920 -6.652 1.00 0.51 N ATOM 753 CA GLU A 47 -0.880 -5.868 -5.788 1.00 0.42 C ATOM 754 C GLU A 47 -0.901 -5.348 -4.343 1.00 0.44 C ATOM 755 O GLU A 47 -1.285 -6.068 -3.425 1.00 0.50 O ATOM 756 CB GLU A 47 0.539 -6.078 -6.334 1.00 0.42 C ATOM 757 CG GLU A 47 0.559 -6.604 -7.786 1.00 0.63 C ATOM 758 CD GLU A 47 1.821 -6.202 -8.547 1.00 1.63 C ATOM 759 OE1 GLU A 47 2.834 -5.919 -7.874 1.00 2.55 O ATOM 760 OE2 GLU A 47 1.737 -6.129 -9.793 1.00 2.89 O ATOM 0 H GLU A 47 -0.962 -4.580 -7.412 1.00 0.51 H new ATOM 0 HA GLU A 47 -1.384 -6.834 -5.775 1.00 0.42 H new ATOM 0 HB2 GLU A 47 1.082 -5.134 -6.288 1.00 0.42 H new ATOM 0 HB3 GLU A 47 1.068 -6.782 -5.692 1.00 0.42 H new ATOM 0 HG2 GLU A 47 0.479 -7.691 -7.774 1.00 0.63 H new ATOM 0 HG3 GLU A 47 -0.315 -6.225 -8.316 1.00 0.63 H new ATOM 767 N LEU A 48 -0.530 -4.079 -4.141 1.00 0.51 N ATOM 768 CA LEU A 48 -0.514 -3.427 -2.837 1.00 0.72 C ATOM 769 C LEU A 48 -1.932 -3.317 -2.282 1.00 0.88 C ATOM 770 O LEU A 48 -2.194 -3.727 -1.148 1.00 0.95 O ATOM 771 CB LEU A 48 0.201 -2.074 -2.979 1.00 0.87 C ATOM 772 CG LEU A 48 0.541 -1.298 -1.696 1.00 1.19 C ATOM 773 CD1 LEU A 48 -0.628 -0.517 -1.097 1.00 1.90 C ATOM 774 CD2 LEU A 48 1.185 -2.157 -0.614 1.00 2.51 C ATOM 0 H LEU A 48 -0.227 -3.468 -4.899 1.00 0.51 H new ATOM 0 HA LEU A 48 0.041 -4.018 -2.108 1.00 0.72 H new ATOM 0 HB2 LEU A 48 1.130 -2.243 -3.523 1.00 0.87 H new ATOM 0 HB3 LEU A 48 -0.421 -1.432 -3.603 1.00 0.87 H new ATOM 0 HG LEU A 48 1.275 -0.572 -2.044 1.00 1.19 H new ATOM 0 HD11 LEU A 48 -0.297 -0.001 -0.196 1.00 1.90 H new ATOM 0 HD12 LEU A 48 -0.987 0.213 -1.822 1.00 1.90 H new ATOM 0 HD13 LEU A 48 -1.435 -1.206 -0.845 1.00 1.90 H new ATOM 0 HD21 LEU A 48 1.397 -1.542 0.261 1.00 2.51 H new ATOM 0 HD22 LEU A 48 0.505 -2.962 -0.336 1.00 2.51 H new ATOM 0 HD23 LEU A 48 2.115 -2.582 -0.992 1.00 2.51 H new ATOM 786 N ALA A 49 -2.852 -2.779 -3.086 1.00 1.00 N ATOM 787 CA ALA A 49 -4.254 -2.670 -2.703 1.00 1.20 C ATOM 788 C ALA A 49 -4.774 -4.021 -2.194 1.00 1.20 C ATOM 789 O ALA A 49 -5.337 -4.124 -1.104 1.00 1.32 O ATOM 790 CB ALA A 49 -5.085 -2.153 -3.885 1.00 1.27 C ATOM 0 H ALA A 49 -2.644 -2.410 -4.014 1.00 1.00 H new ATOM 0 HA ALA A 49 -4.349 -1.952 -1.888 1.00 1.20 H new ATOM 0 HB1 ALA A 49 -6.131 -2.075 -3.588 1.00 1.27 H new ATOM 0 HB2 ALA A 49 -4.719 -1.171 -4.185 1.00 1.27 H new ATOM 0 HB3 ALA A 49 -4.996 -2.845 -4.723 1.00 1.27 H new ATOM 796 N SER A 50 -4.532 -5.080 -2.965 1.00 1.08 N ATOM 797 CA SER A 50 -4.926 -6.432 -2.604 1.00 1.09 C ATOM 798 C SER A 50 -4.191 -6.932 -1.357 1.00 0.99 C ATOM 799 O SER A 50 -4.813 -7.535 -0.487 1.00 1.01 O ATOM 800 CB SER A 50 -4.711 -7.356 -3.802 1.00 1.06 C ATOM 801 OG SER A 50 -5.542 -6.928 -4.864 1.00 2.17 O ATOM 0 H SER A 50 -4.053 -5.019 -3.864 1.00 1.08 H new ATOM 0 HA SER A 50 -5.985 -6.431 -2.345 1.00 1.09 H new ATOM 0 HB2 SER A 50 -3.666 -7.337 -4.110 1.00 1.06 H new ATOM 0 HB3 SER A 50 -4.945 -8.386 -3.531 1.00 1.06 H new ATOM 0 HG SER A 50 -5.107 -6.193 -5.344 1.00 2.17 H new ATOM 807 N ALA A 51 -2.884 -6.677 -1.244 1.00 0.93 N ATOM 808 CA ALA A 51 -2.092 -7.077 -0.085 1.00 0.91 C ATOM 809 C ALA A 51 -2.704 -6.548 1.214 1.00 0.97 C ATOM 810 O ALA A 51 -2.755 -7.269 2.212 1.00 1.01 O ATOM 811 CB ALA A 51 -0.640 -6.615 -0.239 1.00 0.90 C ATOM 0 H ALA A 51 -2.347 -6.185 -1.958 1.00 0.93 H new ATOM 0 HA ALA A 51 -2.099 -8.166 -0.031 1.00 0.91 H new ATOM 0 HB1 ALA A 51 -0.066 -6.923 0.635 1.00 0.90 H new ATOM 0 HB2 ALA A 51 -0.208 -7.064 -1.133 1.00 0.90 H new ATOM 0 HB3 ALA A 51 -0.611 -5.529 -0.328 1.00 0.90 H new ATOM 817 N LEU A 52 -3.170 -5.295 1.196 1.00 1.01 N ATOM 818 CA LEU A 52 -3.909 -4.711 2.313 1.00 1.06 C ATOM 819 C LEU A 52 -5.365 -5.165 2.358 1.00 1.07 C ATOM 820 O LEU A 52 -5.979 -5.165 3.426 1.00 1.18 O ATOM 821 CB LEU A 52 -3.888 -3.186 2.209 1.00 1.08 C ATOM 822 CG LEU A 52 -2.589 -2.620 2.771 1.00 1.23 C ATOM 823 CD1 LEU A 52 -2.482 -1.170 2.321 1.00 2.27 C ATOM 824 CD2 LEU A 52 -2.514 -2.710 4.306 1.00 1.72 C ATOM 0 H LEU A 52 -3.044 -4.661 0.407 1.00 1.01 H new ATOM 0 HA LEU A 52 -3.416 -5.052 3.224 1.00 1.06 H new ATOM 0 HB2 LEU A 52 -3.999 -2.887 1.167 1.00 1.08 H new ATOM 0 HB3 LEU A 52 -4.736 -2.769 2.752 1.00 1.08 H new ATOM 0 HG LEU A 52 -1.757 -3.214 2.393 1.00 1.23 H new ATOM 0 HD11 LEU A 52 -1.560 -0.736 2.708 1.00 2.27 H new ATOM 0 HD12 LEU A 52 -2.474 -1.127 1.232 1.00 2.27 H new ATOM 0 HD13 LEU A 52 -3.335 -0.607 2.700 1.00 2.27 H new ATOM 0 HD21 LEU A 52 -1.568 -2.292 4.649 1.00 1.72 H new ATOM 0 HD22 LEU A 52 -3.339 -2.148 4.744 1.00 1.72 H new ATOM 0 HD23 LEU A 52 -2.582 -3.754 4.613 1.00 1.72 H new ATOM 836 N GLY A 53 -5.955 -5.454 1.202 1.00 1.03 N ATOM 837 CA GLY A 53 -7.364 -5.769 1.071 1.00 1.06 C ATOM 838 C GLY A 53 -8.165 -4.474 0.994 1.00 1.11 C ATOM 839 O GLY A 53 -8.959 -4.200 1.899 1.00 1.38 O ATOM 0 H GLY A 53 -5.452 -5.475 0.315 1.00 1.03 H new ATOM 0 HA2 GLY A 53 -7.533 -6.368 0.176 1.00 1.06 H new ATOM 0 HA3 GLY A 53 -7.696 -6.365 1.921 1.00 1.06 H new ATOM 843 N VAL A 54 -7.922 -3.694 -0.065 1.00 0.87 N ATOM 844 CA VAL A 54 -8.699 -2.550 -0.538 1.00 0.77 C ATOM 845 C VAL A 54 -8.673 -2.584 -2.069 1.00 0.73 C ATOM 846 O VAL A 54 -7.957 -3.402 -2.645 1.00 0.81 O ATOM 847 CB VAL A 54 -8.133 -1.219 -0.010 1.00 0.76 C ATOM 848 CG1 VAL A 54 -8.108 -1.193 1.515 1.00 1.00 C ATOM 849 CG2 VAL A 54 -6.730 -0.929 -0.556 1.00 0.81 C ATOM 0 H VAL A 54 -7.110 -3.863 -0.659 1.00 0.87 H new ATOM 0 HA VAL A 54 -9.722 -2.616 -0.166 1.00 0.77 H new ATOM 0 HB VAL A 54 -8.803 -0.437 -0.367 1.00 0.76 H new ATOM 0 HG11 VAL A 54 -7.703 -0.240 1.856 1.00 1.00 H new ATOM 0 HG12 VAL A 54 -9.121 -1.314 1.898 1.00 1.00 H new ATOM 0 HG13 VAL A 54 -7.482 -2.006 1.883 1.00 1.00 H new ATOM 0 HG21 VAL A 54 -6.373 0.020 -0.156 1.00 0.81 H new ATOM 0 HG22 VAL A 54 -6.051 -1.728 -0.257 1.00 0.81 H new ATOM 0 HG23 VAL A 54 -6.767 -0.873 -1.644 1.00 0.81 H new ATOM 859 N SER A 55 -9.431 -1.704 -2.730 1.00 0.67 N ATOM 860 CA SER A 55 -9.462 -1.607 -4.180 1.00 0.74 C ATOM 861 C SER A 55 -8.442 -0.576 -4.671 1.00 0.69 C ATOM 862 O SER A 55 -8.139 0.406 -3.994 1.00 0.61 O ATOM 863 CB SER A 55 -10.883 -1.215 -4.596 1.00 0.78 C ATOM 864 OG SER A 55 -11.278 -0.079 -3.854 1.00 0.81 O ATOM 0 H SER A 55 -10.044 -1.036 -2.263 1.00 0.67 H new ATOM 0 HA SER A 55 -9.196 -2.564 -4.629 1.00 0.74 H new ATOM 0 HB2 SER A 55 -10.918 -0.999 -5.664 1.00 0.78 H new ATOM 0 HB3 SER A 55 -11.571 -2.041 -4.416 1.00 0.78 H new ATOM 0 HG SER A 55 -12.186 0.182 -4.114 1.00 0.81 H new ATOM 870 N VAL A 56 -7.949 -0.762 -5.896 1.00 0.74 N ATOM 871 CA VAL A 56 -7.192 0.266 -6.602 1.00 0.63 C ATOM 872 C VAL A 56 -8.006 1.545 -6.678 1.00 0.47 C ATOM 873 O VAL A 56 -7.477 2.628 -6.444 1.00 0.51 O ATOM 874 CB VAL A 56 -6.857 -0.235 -8.015 1.00 0.70 C ATOM 875 CG1 VAL A 56 -6.282 0.883 -8.898 1.00 0.72 C ATOM 876 CG2 VAL A 56 -5.888 -1.404 -7.892 1.00 0.86 C ATOM 0 H VAL A 56 -8.064 -1.628 -6.423 1.00 0.74 H new ATOM 0 HA VAL A 56 -6.267 0.474 -6.065 1.00 0.63 H new ATOM 0 HB VAL A 56 -7.772 -0.566 -8.507 1.00 0.70 H new ATOM 0 HG11 VAL A 56 -6.059 0.486 -9.888 1.00 0.72 H new ATOM 0 HG12 VAL A 56 -7.011 1.689 -8.986 1.00 0.72 H new ATOM 0 HG13 VAL A 56 -5.368 1.269 -8.447 1.00 0.72 H new ATOM 0 HG21 VAL A 56 -5.637 -1.775 -8.886 1.00 0.86 H new ATOM 0 HG22 VAL A 56 -4.980 -1.072 -7.389 1.00 0.86 H new ATOM 0 HG23 VAL A 56 -6.353 -2.202 -7.313 1.00 0.86 H new ATOM 886 N ASP A 57 -9.294 1.407 -6.997 1.00 0.57 N ATOM 887 CA ASP A 57 -10.196 2.538 -7.056 1.00 0.67 C ATOM 888 C ASP A 57 -10.161 3.338 -5.753 1.00 0.61 C ATOM 889 O ASP A 57 -10.180 4.565 -5.783 1.00 0.83 O ATOM 890 CB ASP A 57 -11.608 2.062 -7.387 1.00 0.90 C ATOM 891 CG ASP A 57 -12.415 3.242 -7.898 1.00 1.78 C ATOM 892 OD1 ASP A 57 -12.210 3.594 -9.078 1.00 3.10 O ATOM 893 OD2 ASP A 57 -13.173 3.798 -7.077 1.00 2.86 O ATOM 0 H ASP A 57 -9.730 0.512 -7.219 1.00 0.57 H new ATOM 0 HA ASP A 57 -9.868 3.208 -7.851 1.00 0.67 H new ATOM 0 HB2 ASP A 57 -11.574 1.274 -8.139 1.00 0.90 H new ATOM 0 HB3 ASP A 57 -12.080 1.637 -6.501 1.00 0.90 H new ATOM 898 N TRP A 58 -10.036 2.655 -4.609 1.00 0.45 N ATOM 899 CA TRP A 58 -9.859 3.325 -3.333 1.00 0.41 C ATOM 900 C TRP A 58 -8.444 3.883 -3.202 1.00 0.48 C ATOM 901 O TRP A 58 -8.258 5.012 -2.756 1.00 0.66 O ATOM 902 CB TRP A 58 -10.172 2.378 -2.178 1.00 0.41 C ATOM 903 CG TRP A 58 -10.118 3.020 -0.832 1.00 0.42 C ATOM 904 CD1 TRP A 58 -11.011 3.901 -0.337 1.00 0.55 C ATOM 905 CD2 TRP A 58 -9.082 2.898 0.175 1.00 0.46 C ATOM 906 NE1 TRP A 58 -10.619 4.313 0.918 1.00 0.65 N ATOM 907 CE2 TRP A 58 -9.445 3.690 1.304 1.00 0.61 C ATOM 908 CE3 TRP A 58 -7.839 2.239 0.216 1.00 0.50 C ATOM 909 CZ2 TRP A 58 -8.630 3.768 2.442 1.00 0.77 C ATOM 910 CZ3 TRP A 58 -7.018 2.313 1.351 1.00 0.67 C ATOM 911 CH2 TRP A 58 -7.433 3.039 2.476 1.00 0.79 C ATOM 0 H TRP A 58 -10.055 1.637 -4.550 1.00 0.45 H new ATOM 0 HA TRP A 58 -10.558 4.160 -3.291 1.00 0.41 H new ATOM 0 HB2 TRP A 58 -11.166 1.956 -2.328 1.00 0.41 H new ATOM 0 HB3 TRP A 58 -9.466 1.548 -2.201 1.00 0.41 H new ATOM 0 HD1 TRP A 58 -11.902 4.234 -0.849 1.00 0.55 H new ATOM 0 HE1 TRP A 58 -11.128 4.989 1.488 1.00 0.65 H new ATOM 0 HE3 TRP A 58 -7.512 1.667 -0.640 1.00 0.50 H new ATOM 0 HZ2 TRP A 58 -8.921 4.382 3.282 1.00 0.77 H new ATOM 0 HZ3 TRP A 58 -6.063 1.809 1.358 1.00 0.67 H new ATOM 0 HH2 TRP A 58 -6.829 3.037 3.371 1.00 0.79 H new ATOM 922 N LEU A 59 -7.412 3.130 -3.571 1.00 0.48 N ATOM 923 CA LEU A 59 -6.054 3.662 -3.512 1.00 0.69 C ATOM 924 C LEU A 59 -5.835 4.871 -4.440 1.00 0.81 C ATOM 925 O LEU A 59 -4.946 5.676 -4.170 1.00 1.01 O ATOM 926 CB LEU A 59 -5.011 2.554 -3.710 1.00 0.80 C ATOM 927 CG LEU A 59 -4.481 1.963 -2.388 1.00 1.09 C ATOM 928 CD1 LEU A 59 -3.289 1.052 -2.686 1.00 1.50 C ATOM 929 CD2 LEU A 59 -3.989 3.008 -1.376 1.00 1.40 C ATOM 0 H LEU A 59 -7.486 2.170 -3.907 1.00 0.48 H new ATOM 0 HA LEU A 59 -5.913 4.055 -2.505 1.00 0.69 H new ATOM 0 HB2 LEU A 59 -5.451 1.754 -4.305 1.00 0.80 H new ATOM 0 HB3 LEU A 59 -4.173 2.953 -4.282 1.00 0.80 H new ATOM 0 HG LEU A 59 -5.329 1.438 -1.947 1.00 1.09 H new ATOM 0 HD11 LEU A 59 -2.911 0.632 -1.754 1.00 1.50 H new ATOM 0 HD12 LEU A 59 -3.604 0.245 -3.347 1.00 1.50 H new ATOM 0 HD13 LEU A 59 -2.501 1.630 -3.170 1.00 1.50 H new ATOM 0 HD21 LEU A 59 -3.634 2.505 -0.477 1.00 1.40 H new ATOM 0 HD22 LEU A 59 -3.174 3.584 -1.815 1.00 1.40 H new ATOM 0 HD23 LEU A 59 -4.809 3.678 -1.117 1.00 1.40 H new ATOM 941 N LEU A 60 -6.670 5.051 -5.471 1.00 0.79 N ATOM 942 CA LEU A 60 -6.685 6.237 -6.328 1.00 0.97 C ATOM 943 C LEU A 60 -7.638 7.319 -5.791 1.00 1.24 C ATOM 944 O LEU A 60 -7.198 8.445 -5.568 1.00 1.54 O ATOM 945 CB LEU A 60 -6.993 5.834 -7.778 1.00 0.86 C ATOM 946 CG LEU A 60 -5.788 5.115 -8.414 1.00 0.89 C ATOM 947 CD1 LEU A 60 -6.220 4.414 -9.706 1.00 1.63 C ATOM 948 CD2 LEU A 60 -4.627 6.081 -8.713 1.00 1.40 C ATOM 0 H LEU A 60 -7.370 4.358 -5.736 1.00 0.79 H new ATOM 0 HA LEU A 60 -5.693 6.690 -6.317 1.00 0.97 H new ATOM 0 HB2 LEU A 60 -7.865 5.181 -7.801 1.00 0.86 H new ATOM 0 HB3 LEU A 60 -7.243 6.720 -8.361 1.00 0.86 H new ATOM 0 HG LEU A 60 -5.430 4.380 -7.693 1.00 0.89 H new ATOM 0 HD11 LEU A 60 -5.363 3.908 -10.150 1.00 1.63 H new ATOM 0 HD12 LEU A 60 -6.996 3.683 -9.481 1.00 1.63 H new ATOM 0 HD13 LEU A 60 -6.609 5.152 -10.408 1.00 1.63 H new ATOM 0 HD21 LEU A 60 -3.800 5.529 -9.160 1.00 1.40 H new ATOM 0 HD22 LEU A 60 -4.965 6.853 -9.405 1.00 1.40 H new ATOM 0 HD23 LEU A 60 -4.293 6.546 -7.786 1.00 1.40 H new ATOM 960 N ASN A 61 -8.864 6.966 -5.389 1.00 1.12 N ATOM 961 CA ASN A 61 -9.820 7.892 -4.776 1.00 1.36 C ATOM 962 C ASN A 61 -9.529 8.148 -3.295 1.00 0.95 C ATOM 963 O ASN A 61 -9.087 9.243 -2.951 1.00 1.51 O ATOM 964 CB ASN A 61 -11.268 7.421 -4.954 1.00 2.20 C ATOM 965 CG ASN A 61 -11.715 7.491 -6.410 1.00 2.29 C ATOM 966 OD1 ASN A 61 -11.894 8.577 -6.952 1.00 2.80 O ATOM 967 ND2 ASN A 61 -11.902 6.345 -7.050 1.00 2.35 N ATOM 0 H ASN A 61 -9.224 6.016 -5.482 1.00 1.12 H new ATOM 0 HA ASN A 61 -9.695 8.836 -5.306 1.00 1.36 H new ATOM 0 HB2 ASN A 61 -11.363 6.397 -4.594 1.00 2.20 H new ATOM 0 HB3 ASN A 61 -11.928 8.036 -4.342 1.00 2.20 H new ATOM 0 HD21 ASN A 61 -12.204 6.348 -8.024 1.00 2.35 H new ATOM 0 HD22 ASN A 61 -11.744 5.460 -6.568 1.00 2.35 H new ATOM 974 N GLY A 62 -9.708 7.165 -2.418 1.00 0.79 N ATOM 975 CA GLY A 62 -9.448 7.291 -0.985 1.00 1.38 C ATOM 976 C GLY A 62 -10.719 7.163 -0.161 1.00 1.12 C ATOM 977 O GLY A 62 -10.660 7.121 1.067 1.00 2.03 O ATOM 0 H GLY A 62 -10.044 6.240 -2.687 1.00 0.79 H new ATOM 0 HA2 GLY A 62 -8.738 6.524 -0.677 1.00 1.38 H new ATOM 0 HA3 GLY A 62 -8.982 8.256 -0.785 1.00 1.38 H new