USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 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 33 GLN : amide:sc= 0.365 K(o=0.81,f=-0.39) USER MOD Set 1.2: A 39 THR OG1 : rot -38:sc= 0.447 USER MOD Set 2.1: A 26 THR OG1 : rot 179:sc= 0.863 USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= -0.27 USER MOD Set 2.3: A 29 GLN : amide:sc= 0.379 X(o=2.7,f=2.6) USER MOD Set 2.4: A 30 SER OG : rot 20:sc= 1.76 USER MOD Single : A 3 SER OG : rot 83:sc= 1.24 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 161:sc= -0.0709 (180deg=-0.447) USER MOD Single : A 8 SER OG : rot -22:sc= 0.458 USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= -0.494 (180deg=-0.548) USER MOD Single : A 12 GLN : amide:sc= -0.378 X(o=-0.38,f=-0.66) USER MOD Single : A 16 ASN : amide:sc= 0.643 K(o=0.64,f=-8.2!) USER MOD Single : A 17 GLN : amide:sc= 0.587 K(o=0.59,f=-5.3!) USER MOD Single : A 22 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.65) USER MOD Single : A 23 LYS NZ :NH3+ -140:sc= 0.912 (180deg=-0.235) USER MOD Single : A 28 GLN : amide:sc= 0.0386 K(o=0.039,f=-2.8!) USER MOD Single : A 36 ASN : amide:sc= -0.844 X(o=-0.84,f=-0.9) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.118 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.563 9.227 0.965 1.00 1.02 N ATOM 13 CA ILE A 2 -2.033 7.892 0.690 1.00 0.92 C ATOM 14 C ILE A 2 -1.374 7.225 1.911 1.00 0.83 C ATOM 15 O ILE A 2 -1.969 6.241 2.352 1.00 0.90 O ATOM 16 CB ILE A 2 -1.200 7.864 -0.604 1.00 1.12 C ATOM 17 CG1 ILE A 2 -0.774 6.445 -1.045 1.00 1.77 C ATOM 18 CG2 ILE A 2 -0.052 8.887 -0.640 1.00 2.50 C ATOM 19 CD1 ILE A 2 0.190 5.665 -0.138 1.00 3.55 C ATOM 0 HA ILE A 2 -2.886 7.243 0.492 1.00 0.92 H new ATOM 0 HB ILE A 2 -1.895 8.203 -1.373 1.00 1.12 H new ATOM 0 HG12 ILE A 2 -1.678 5.847 -1.164 1.00 1.77 H new ATOM 0 HG13 ILE A 2 -0.314 6.526 -2.030 1.00 1.77 H new ATOM 0 HG21 ILE A 2 0.483 8.800 -1.585 1.00 2.50 H new ATOM 0 HG22 ILE A 2 -0.459 9.894 -0.545 1.00 2.50 H new ATOM 0 HG23 ILE A 2 0.634 8.693 0.185 1.00 2.50 H new ATOM 0 HD11 ILE A 2 0.395 4.690 -0.579 1.00 3.55 H new ATOM 0 HD12 ILE A 2 1.122 6.220 -0.035 1.00 3.55 H new ATOM 0 HD13 ILE A 2 -0.263 5.531 0.844 1.00 3.55 H new ATOM 31 N SER A 3 -0.254 7.694 2.492 1.00 0.71 N ATOM 32 CA SER A 3 0.381 6.986 3.620 1.00 0.57 C ATOM 33 C SER A 3 -0.654 6.510 4.643 1.00 0.47 C ATOM 34 O SER A 3 -0.764 5.322 4.925 1.00 0.46 O ATOM 35 CB SER A 3 1.456 7.845 4.306 1.00 0.71 C ATOM 36 OG SER A 3 1.862 7.265 5.531 1.00 1.87 O ATOM 0 H SER A 3 0.225 8.548 2.205 1.00 0.71 H new ATOM 0 HA SER A 3 0.872 6.109 3.198 1.00 0.57 H new ATOM 0 HB2 SER A 3 2.317 7.951 3.647 1.00 0.71 H new ATOM 0 HB3 SER A 3 1.066 8.847 4.485 1.00 0.71 H new ATOM 0 HG SER A 3 2.540 6.578 5.359 1.00 1.87 H new ATOM 42 N SER A 4 -1.500 7.432 5.108 1.00 0.53 N ATOM 43 CA SER A 4 -2.523 7.147 6.103 1.00 0.55 C ATOM 44 C SER A 4 -3.404 5.938 5.756 1.00 0.55 C ATOM 45 O SER A 4 -3.781 5.200 6.665 1.00 0.62 O ATOM 46 CB SER A 4 -3.389 8.391 6.336 1.00 0.65 C ATOM 47 OG SER A 4 -4.039 8.322 7.588 1.00 1.98 O ATOM 0 H SER A 4 -1.490 8.404 4.799 1.00 0.53 H new ATOM 0 HA SER A 4 -1.996 6.881 7.020 1.00 0.55 H new ATOM 0 HB2 SER A 4 -2.768 9.286 6.293 1.00 0.65 H new ATOM 0 HB3 SER A 4 -4.130 8.478 5.541 1.00 0.65 H new ATOM 0 HG SER A 4 -4.585 9.125 7.718 1.00 1.98 H new ATOM 53 N ARG A 5 -3.752 5.724 4.484 1.00 0.59 N ATOM 54 CA ARG A 5 -4.662 4.640 4.115 1.00 0.67 C ATOM 55 C ARG A 5 -3.949 3.299 4.209 1.00 0.56 C ATOM 56 O ARG A 5 -4.452 2.333 4.779 1.00 0.52 O ATOM 57 CB ARG A 5 -5.199 4.822 2.692 1.00 0.83 C ATOM 58 CG ARG A 5 -5.520 6.272 2.363 1.00 0.97 C ATOM 59 CD ARG A 5 -6.507 6.450 1.209 1.00 1.17 C ATOM 60 NE ARG A 5 -5.848 6.727 -0.082 1.00 1.05 N ATOM 61 CZ ARG A 5 -5.148 5.877 -0.844 1.00 2.44 C ATOM 62 NH1 ARG A 5 -5.079 4.587 -0.519 1.00 4.27 N ATOM 63 NH2 ARG A 5 -4.515 6.345 -1.924 1.00 2.71 N ATOM 0 H ARG A 5 -3.419 6.283 3.699 1.00 0.59 H new ATOM 0 HA ARG A 5 -5.500 4.664 4.811 1.00 0.67 H new ATOM 0 HB2 ARG A 5 -4.463 4.447 1.980 1.00 0.83 H new ATOM 0 HB3 ARG A 5 -6.098 4.219 2.568 1.00 0.83 H new ATOM 0 HG2 ARG A 5 -5.928 6.753 3.252 1.00 0.97 H new ATOM 0 HG3 ARG A 5 -4.593 6.791 2.117 1.00 0.97 H new ATOM 0 HD2 ARG A 5 -7.112 5.548 1.115 1.00 1.17 H new ATOM 0 HD3 ARG A 5 -7.188 7.268 1.445 1.00 1.17 H new ATOM 0 HE ARG A 5 -5.936 7.679 -0.436 1.00 1.05 H new ATOM 0 HH11 ARG A 5 -5.560 4.244 0.312 1.00 4.27 H new ATOM 0 HH12 ARG A 5 -4.545 3.942 -1.102 1.00 4.27 H new ATOM 0 HH21 ARG A 5 -4.569 7.336 -2.157 1.00 2.71 H new ATOM 0 HH22 ARG A 5 -3.977 5.711 -2.515 1.00 2.71 H new ATOM 77 N VAL A 6 -2.774 3.236 3.590 1.00 0.56 N ATOM 78 CA VAL A 6 -2.013 2.006 3.542 1.00 0.55 C ATOM 79 C VAL A 6 -1.574 1.663 4.977 1.00 0.43 C ATOM 80 O VAL A 6 -1.723 0.526 5.429 1.00 0.46 O ATOM 81 CB VAL A 6 -0.877 2.180 2.519 1.00 0.67 C ATOM 82 CG1 VAL A 6 0.064 0.982 2.552 1.00 0.78 C ATOM 83 CG2 VAL A 6 -1.418 2.319 1.090 1.00 0.94 C ATOM 0 H VAL A 6 -2.334 4.025 3.117 1.00 0.56 H new ATOM 0 HA VAL A 6 -2.589 1.149 3.194 1.00 0.55 H new ATOM 0 HB VAL A 6 -0.344 3.090 2.795 1.00 0.67 H new ATOM 0 HG11 VAL A 6 0.860 1.125 1.821 1.00 0.78 H new ATOM 0 HG12 VAL A 6 0.498 0.887 3.548 1.00 0.78 H new ATOM 0 HG13 VAL A 6 -0.492 0.076 2.311 1.00 0.78 H new ATOM 0 HG21 VAL A 6 -0.586 2.440 0.396 1.00 0.94 H new ATOM 0 HG22 VAL A 6 -1.983 1.425 0.826 1.00 0.94 H new ATOM 0 HG23 VAL A 6 -2.070 3.191 1.031 1.00 0.94 H new ATOM 93 N LYS A 7 -1.090 2.666 5.712 1.00 0.39 N ATOM 94 CA LYS A 7 -0.717 2.583 7.116 1.00 0.42 C ATOM 95 C LYS A 7 -1.887 2.079 7.970 1.00 0.40 C ATOM 96 O LYS A 7 -1.716 1.110 8.705 1.00 0.45 O ATOM 97 CB LYS A 7 -0.228 3.969 7.566 1.00 0.59 C ATOM 98 CG LYS A 7 0.409 4.052 8.961 1.00 0.99 C ATOM 99 CD LYS A 7 1.898 3.663 8.950 1.00 1.66 C ATOM 100 CE LYS A 7 2.630 4.120 10.225 1.00 2.09 C ATOM 101 NZ LYS A 7 2.158 3.425 11.440 1.00 2.83 N ATOM 0 H LYS A 7 -0.943 3.597 5.323 1.00 0.39 H new ATOM 0 HA LYS A 7 0.088 1.860 7.248 1.00 0.42 H new ATOM 0 HB2 LYS A 7 0.499 4.327 6.837 1.00 0.59 H new ATOM 0 HB3 LYS A 7 -1.074 4.655 7.536 1.00 0.59 H new ATOM 0 HG2 LYS A 7 0.304 5.067 9.346 1.00 0.99 H new ATOM 0 HG3 LYS A 7 -0.130 3.395 9.643 1.00 0.99 H new ATOM 0 HD2 LYS A 7 1.988 2.581 8.850 1.00 1.66 H new ATOM 0 HD3 LYS A 7 2.380 4.105 8.078 1.00 1.66 H new ATOM 0 HE2 LYS A 7 3.699 3.946 10.106 1.00 2.09 H new ATOM 0 HE3 LYS A 7 2.494 5.194 10.351 1.00 2.09 H new ATOM 0 HZ1 LYS A 7 2.871 3.518 12.192 1.00 2.83 H new ATOM 0 HZ2 LYS A 7 1.263 3.849 11.757 1.00 2.83 H new ATOM 0 HZ3 LYS A 7 2.008 2.418 11.228 1.00 2.83 H new ATOM 115 N SER A 8 -3.062 2.719 7.914 1.00 0.43 N ATOM 116 CA SER A 8 -4.184 2.306 8.755 1.00 0.53 C ATOM 117 C SER A 8 -4.520 0.834 8.524 1.00 0.54 C ATOM 118 O SER A 8 -4.783 0.090 9.470 1.00 0.55 O ATOM 119 CB SER A 8 -5.405 3.205 8.526 1.00 0.70 C ATOM 120 OG SER A 8 -5.884 3.084 7.200 1.00 2.12 O ATOM 0 H SER A 8 -3.256 3.513 7.304 1.00 0.43 H new ATOM 0 HA SER A 8 -3.888 2.419 9.798 1.00 0.53 H new ATOM 0 HB2 SER A 8 -6.195 2.937 9.227 1.00 0.70 H new ATOM 0 HB3 SER A 8 -5.139 4.243 8.727 1.00 0.70 H new ATOM 0 HG SER A 8 -5.166 2.752 6.622 1.00 2.12 H new ATOM 126 N LYS A 9 -4.471 0.402 7.263 1.00 0.58 N ATOM 127 CA LYS A 9 -4.750 -0.968 6.923 1.00 0.64 C ATOM 128 C LYS A 9 -3.644 -1.883 7.473 1.00 0.62 C ATOM 129 O LYS A 9 -3.944 -2.936 8.029 1.00 0.70 O ATOM 130 CB LYS A 9 -4.989 -1.034 5.411 1.00 0.65 C ATOM 131 CG LYS A 9 -5.685 -2.323 4.982 1.00 1.08 C ATOM 132 CD LYS A 9 -7.039 -2.587 5.648 1.00 1.28 C ATOM 133 CE LYS A 9 -8.096 -3.133 4.683 1.00 0.96 C ATOM 134 NZ LYS A 9 -8.830 -2.038 4.021 1.00 2.10 N ATOM 0 H LYS A 9 -4.238 0.995 6.466 1.00 0.58 H new ATOM 0 HA LYS A 9 -5.658 -1.344 7.394 1.00 0.64 H new ATOM 0 HB2 LYS A 9 -5.593 -0.180 5.105 1.00 0.65 H new ATOM 0 HB3 LYS A 9 -4.034 -0.951 4.892 1.00 0.65 H new ATOM 0 HG2 LYS A 9 -5.829 -2.297 3.902 1.00 1.08 H new ATOM 0 HG3 LYS A 9 -5.023 -3.163 5.196 1.00 1.08 H new ATOM 0 HD2 LYS A 9 -6.902 -3.296 6.464 1.00 1.28 H new ATOM 0 HD3 LYS A 9 -7.405 -1.660 6.090 1.00 1.28 H new ATOM 0 HE2 LYS A 9 -7.617 -3.760 3.931 1.00 0.96 H new ATOM 0 HE3 LYS A 9 -8.796 -3.767 5.227 1.00 0.96 H new ATOM 0 HZ1 LYS A 9 -9.562 -2.437 3.399 1.00 2.10 H new ATOM 0 HZ2 LYS A 9 -9.278 -1.435 4.741 1.00 2.10 H new ATOM 0 HZ3 LYS A 9 -8.168 -1.468 3.456 1.00 2.10 H new ATOM 148 N ARG A 10 -2.376 -1.457 7.383 1.00 0.55 N ATOM 149 CA ARG A 10 -1.244 -2.103 8.054 1.00 0.64 C ATOM 150 C ARG A 10 -1.555 -2.339 9.542 1.00 0.60 C ATOM 151 O ARG A 10 -1.411 -3.461 10.032 1.00 0.63 O ATOM 152 CB ARG A 10 0.018 -1.218 7.914 1.00 0.69 C ATOM 153 CG ARG A 10 1.330 -2.002 7.775 1.00 1.02 C ATOM 154 CD ARG A 10 1.807 -1.992 6.323 1.00 1.02 C ATOM 155 NE ARG A 10 2.414 -0.705 5.928 1.00 1.24 N ATOM 156 CZ ARG A 10 2.473 -0.229 4.674 1.00 2.63 C ATOM 157 NH1 ARG A 10 2.153 -0.996 3.628 1.00 3.96 N ATOM 158 NH2 ARG A 10 2.848 1.032 4.486 1.00 2.77 N ATOM 0 H ARG A 10 -2.106 -0.641 6.833 1.00 0.55 H new ATOM 0 HA ARG A 10 -1.065 -3.069 7.583 1.00 0.64 H new ATOM 0 HB2 ARG A 10 -0.100 -0.573 7.043 1.00 0.69 H new ATOM 0 HB3 ARG A 10 0.089 -0.567 8.785 1.00 0.69 H new ATOM 0 HG2 ARG A 10 2.093 -1.563 8.418 1.00 1.02 H new ATOM 0 HG3 ARG A 10 1.184 -3.029 8.109 1.00 1.02 H new ATOM 0 HD2 ARG A 10 2.535 -2.791 6.179 1.00 1.02 H new ATOM 0 HD3 ARG A 10 0.964 -2.207 5.667 1.00 1.02 H new ATOM 0 HE ARG A 10 2.821 -0.132 6.667 1.00 1.24 H new ATOM 0 HH11 ARG A 10 1.858 -1.961 3.775 1.00 3.96 H new ATOM 0 HH12 ARG A 10 2.204 -0.616 2.683 1.00 3.96 H new ATOM 0 HH21 ARG A 10 3.084 1.618 5.286 1.00 2.77 H new ATOM 0 HH22 ARG A 10 2.899 1.413 3.541 1.00 2.77 H new ATOM 172 N ILE A 11 -1.980 -1.284 10.255 1.00 0.59 N ATOM 173 CA ILE A 11 -2.372 -1.392 11.658 1.00 0.60 C ATOM 174 C ILE A 11 -3.468 -2.440 11.813 1.00 0.62 C ATOM 175 O ILE A 11 -3.291 -3.374 12.588 1.00 0.69 O ATOM 176 CB ILE A 11 -2.795 -0.042 12.275 1.00 0.65 C ATOM 177 CG1 ILE A 11 -1.583 0.802 12.688 1.00 0.74 C ATOM 178 CG2 ILE A 11 -3.617 -0.242 13.565 1.00 0.93 C ATOM 179 CD1 ILE A 11 -0.954 1.628 11.574 1.00 1.01 C ATOM 0 H ILE A 11 -2.059 -0.341 9.873 1.00 0.59 H new ATOM 0 HA ILE A 11 -1.491 -1.709 12.216 1.00 0.60 H new ATOM 0 HB ILE A 11 -3.378 0.456 11.501 1.00 0.65 H new ATOM 0 HG12 ILE A 11 -1.886 1.475 13.490 1.00 0.74 H new ATOM 0 HG13 ILE A 11 -0.822 0.138 13.099 1.00 0.74 H new ATOM 0 HG21 ILE A 11 -3.898 0.729 13.972 1.00 0.93 H new ATOM 0 HG22 ILE A 11 -4.517 -0.814 13.338 1.00 0.93 H new ATOM 0 HG23 ILE A 11 -3.018 -0.783 14.298 1.00 0.93 H new ATOM 0 HD11 ILE A 11 -0.106 2.187 11.970 1.00 1.01 H new ATOM 0 HD12 ILE A 11 -0.612 0.966 10.779 1.00 1.01 H new ATOM 0 HD13 ILE A 11 -1.693 2.323 11.175 1.00 1.01 H new ATOM 191 N GLN A 12 -4.602 -2.290 11.116 1.00 0.63 N ATOM 192 CA GLN A 12 -5.715 -3.222 11.325 1.00 0.76 C ATOM 193 C GLN A 12 -5.284 -4.674 11.056 1.00 0.81 C ATOM 194 O GLN A 12 -5.706 -5.586 11.762 1.00 0.93 O ATOM 195 CB GLN A 12 -7.011 -2.807 10.600 1.00 0.88 C ATOM 196 CG GLN A 12 -7.177 -3.376 9.186 1.00 2.00 C ATOM 197 CD GLN A 12 -8.531 -3.017 8.575 1.00 2.24 C ATOM 198 OE1 GLN A 12 -8.783 -1.869 8.227 1.00 2.65 O ATOM 199 NE2 GLN A 12 -9.401 -4.005 8.375 1.00 3.25 N ATOM 0 H GLN A 12 -4.770 -1.558 10.426 1.00 0.63 H new ATOM 0 HA GLN A 12 -5.981 -3.169 12.381 1.00 0.76 H new ATOM 0 HB2 GLN A 12 -7.863 -3.121 11.203 1.00 0.88 H new ATOM 0 HB3 GLN A 12 -7.044 -1.719 10.543 1.00 0.88 H new ATOM 0 HG2 GLN A 12 -6.380 -2.996 8.547 1.00 2.00 H new ATOM 0 HG3 GLN A 12 -7.070 -4.460 9.218 1.00 2.00 H new ATOM 0 HE21 GLN A 12 -9.172 -4.954 8.672 1.00 3.25 H new ATOM 0 HE22 GLN A 12 -10.296 -3.813 7.925 1.00 3.25 H new ATOM 208 N LEU A 13 -4.438 -4.885 10.042 1.00 0.74 N ATOM 209 CA LEU A 13 -3.814 -6.177 9.775 1.00 0.83 C ATOM 210 C LEU A 13 -2.874 -6.613 10.905 1.00 0.84 C ATOM 211 O LEU A 13 -2.733 -7.808 11.157 1.00 0.95 O ATOM 212 CB LEU A 13 -3.050 -6.108 8.447 1.00 0.87 C ATOM 213 CG LEU A 13 -3.971 -6.438 7.266 1.00 0.92 C ATOM 214 CD1 LEU A 13 -3.519 -5.743 5.982 1.00 2.00 C ATOM 215 CD2 LEU A 13 -3.947 -7.948 7.024 1.00 2.38 C ATOM 0 H LEU A 13 -4.168 -4.156 9.381 1.00 0.74 H new ATOM 0 HA LEU A 13 -4.605 -6.924 9.712 1.00 0.83 H new ATOM 0 HB2 LEU A 13 -2.629 -5.111 8.317 1.00 0.87 H new ATOM 0 HB3 LEU A 13 -2.214 -6.807 8.467 1.00 0.87 H new ATOM 0 HG LEU A 13 -4.973 -6.089 7.517 1.00 0.92 H new ATOM 0 HD11 LEU A 13 -4.198 -6.003 5.169 1.00 2.00 H new ATOM 0 HD12 LEU A 13 -3.527 -4.663 6.131 1.00 2.00 H new ATOM 0 HD13 LEU A 13 -2.509 -6.067 5.729 1.00 2.00 H new ATOM 0 HD21 LEU A 13 -4.599 -8.193 6.186 1.00 2.38 H new ATOM 0 HD22 LEU A 13 -2.929 -8.264 6.796 1.00 2.38 H new ATOM 0 HD23 LEU A 13 -4.296 -8.465 7.918 1.00 2.38 H new ATOM 227 N GLY A 14 -2.202 -5.665 11.556 1.00 0.78 N ATOM 228 CA GLY A 14 -1.280 -5.930 12.647 1.00 0.82 C ATOM 229 C GLY A 14 0.060 -6.417 12.105 1.00 0.83 C ATOM 230 O GLY A 14 0.633 -7.372 12.623 1.00 0.80 O ATOM 0 H GLY A 14 -2.288 -4.674 11.332 1.00 0.78 H new ATOM 0 HA2 GLY A 14 -1.134 -5.025 13.236 1.00 0.82 H new ATOM 0 HA3 GLY A 14 -1.703 -6.680 13.315 1.00 0.82 H new ATOM 234 N LEU A 15 0.556 -5.760 11.052 1.00 0.90 N ATOM 235 CA LEU A 15 1.797 -6.112 10.371 1.00 0.88 C ATOM 236 C LEU A 15 2.630 -4.840 10.177 1.00 0.79 C ATOM 237 O LEU A 15 2.102 -3.735 10.308 1.00 0.70 O ATOM 238 CB LEU A 15 1.461 -6.752 9.015 1.00 0.89 C ATOM 239 CG LEU A 15 0.670 -8.072 9.107 1.00 1.02 C ATOM 240 CD1 LEU A 15 0.035 -8.365 7.745 1.00 0.96 C ATOM 241 CD2 LEU A 15 1.556 -9.267 9.476 1.00 1.13 C ATOM 0 H LEU A 15 0.091 -4.950 10.643 1.00 0.90 H new ATOM 0 HA LEU A 15 2.371 -6.826 10.962 1.00 0.88 H new ATOM 0 HB2 LEU A 15 0.886 -6.039 8.424 1.00 0.89 H new ATOM 0 HB3 LEU A 15 2.390 -6.937 8.475 1.00 0.89 H new ATOM 0 HG LEU A 15 -0.078 -7.945 9.890 1.00 1.02 H new ATOM 0 HD11 LEU A 15 -0.527 -9.297 7.799 1.00 0.96 H new ATOM 0 HD12 LEU A 15 -0.637 -7.551 7.474 1.00 0.96 H new ATOM 0 HD13 LEU A 15 0.817 -8.456 6.991 1.00 0.96 H new ATOM 0 HD21 LEU A 15 0.947 -10.170 9.527 1.00 1.13 H new ATOM 0 HD22 LEU A 15 2.330 -9.394 8.719 1.00 1.13 H new ATOM 0 HD23 LEU A 15 2.022 -9.089 10.445 1.00 1.13 H new ATOM 253 N ASN A 16 3.923 -4.979 9.859 1.00 0.86 N ATOM 254 CA ASN A 16 4.800 -3.849 9.548 1.00 0.78 C ATOM 255 C ASN A 16 4.853 -3.597 8.039 1.00 0.66 C ATOM 256 O ASN A 16 4.245 -4.315 7.240 1.00 0.68 O ATOM 257 CB ASN A 16 6.207 -4.041 10.146 1.00 0.81 C ATOM 258 CG ASN A 16 7.001 -5.168 9.496 1.00 0.83 C ATOM 259 OD1 ASN A 16 6.478 -5.919 8.686 1.00 1.16 O ATOM 260 ND2 ASN A 16 8.280 -5.302 9.827 1.00 2.02 N ATOM 0 H ASN A 16 4.390 -5.884 9.811 1.00 0.86 H new ATOM 0 HA ASN A 16 4.377 -2.960 10.016 1.00 0.78 H new ATOM 0 HB2 ASN A 16 6.765 -3.110 10.045 1.00 0.81 H new ATOM 0 HB3 ASN A 16 6.114 -4.243 11.213 1.00 0.81 H new ATOM 0 HD21 ASN A 16 8.842 -6.040 9.403 1.00 2.02 H new ATOM 0 HD22 ASN A 16 8.701 -4.666 10.505 1.00 2.02 H new ATOM 267 N GLN A 17 5.567 -2.538 7.644 1.00 0.61 N ATOM 268 CA GLN A 17 5.544 -2.064 6.269 1.00 0.60 C ATOM 269 C GLN A 17 6.197 -3.118 5.356 1.00 0.58 C ATOM 270 O GLN A 17 5.684 -3.409 4.275 1.00 0.72 O ATOM 271 CB GLN A 17 6.098 -0.625 6.198 1.00 0.73 C ATOM 272 CG GLN A 17 5.456 0.355 7.204 1.00 1.38 C ATOM 273 CD GLN A 17 4.982 1.679 6.620 1.00 1.79 C ATOM 274 OE1 GLN A 17 3.805 1.997 6.765 1.00 3.71 O ATOM 275 NE2 GLN A 17 5.842 2.436 5.948 1.00 0.90 N ATOM 0 H GLN A 17 6.168 -1.996 8.264 1.00 0.61 H new ATOM 0 HA GLN A 17 4.530 -1.965 5.880 1.00 0.60 H new ATOM 0 HB2 GLN A 17 7.174 -0.654 6.373 1.00 0.73 H new ATOM 0 HB3 GLN A 17 5.949 -0.241 5.189 1.00 0.73 H new ATOM 0 HG2 GLN A 17 4.606 -0.140 7.674 1.00 1.38 H new ATOM 0 HG3 GLN A 17 6.179 0.564 7.992 1.00 1.38 H new ATOM 0 HE21 GLN A 17 6.813 2.139 5.848 1.00 0.90 H new ATOM 0 HE22 GLN A 17 5.532 3.314 5.532 1.00 0.90 H new ATOM 284 N ALA A 18 7.272 -3.741 5.847 1.00 0.61 N ATOM 285 CA ALA A 18 7.980 -4.861 5.232 1.00 0.63 C ATOM 286 C ALA A 18 7.080 -6.082 4.978 1.00 0.57 C ATOM 287 O ALA A 18 6.950 -6.495 3.831 1.00 0.67 O ATOM 288 CB ALA A 18 9.196 -5.204 6.091 1.00 0.79 C ATOM 0 H ALA A 18 7.693 -3.460 6.733 1.00 0.61 H new ATOM 0 HA ALA A 18 8.312 -4.556 4.240 1.00 0.63 H new ATOM 0 HB1 ALA A 18 9.734 -6.039 5.643 1.00 0.79 H new ATOM 0 HB2 ALA A 18 9.855 -4.338 6.151 1.00 0.79 H new ATOM 0 HB3 ALA A 18 8.867 -5.480 7.093 1.00 0.79 H new ATOM 294 N GLU A 19 6.356 -6.582 5.987 1.00 0.54 N ATOM 295 CA GLU A 19 5.334 -7.616 5.798 1.00 0.55 C ATOM 296 C GLU A 19 4.380 -7.257 4.672 1.00 0.53 C ATOM 297 O GLU A 19 4.162 -8.078 3.780 1.00 0.54 O ATOM 298 CB GLU A 19 4.489 -7.834 7.058 1.00 0.61 C ATOM 299 CG GLU A 19 4.972 -9.031 7.879 1.00 0.48 C ATOM 300 CD GLU A 19 4.655 -10.359 7.175 1.00 1.81 C ATOM 301 OE1 GLU A 19 3.461 -10.601 6.841 1.00 3.02 O ATOM 302 OE2 GLU A 19 5.636 -11.100 6.957 1.00 2.99 O ATOM 0 H GLU A 19 6.463 -6.281 6.956 1.00 0.54 H new ATOM 0 HA GLU A 19 5.883 -8.527 5.559 1.00 0.55 H new ATOM 0 HB2 GLU A 19 4.522 -6.936 7.675 1.00 0.61 H new ATOM 0 HB3 GLU A 19 3.448 -7.987 6.773 1.00 0.61 H new ATOM 0 HG2 GLU A 19 6.047 -8.952 8.043 1.00 0.48 H new ATOM 0 HG3 GLU A 19 4.498 -9.016 8.861 1.00 0.48 H new ATOM 309 N LEU A 20 3.829 -6.047 4.664 1.00 0.50 N ATOM 310 CA LEU A 20 2.924 -5.726 3.577 1.00 0.49 C ATOM 311 C LEU A 20 3.674 -5.729 2.237 1.00 0.53 C ATOM 312 O LEU A 20 3.190 -6.323 1.282 1.00 0.52 O ATOM 313 CB LEU A 20 2.129 -4.462 3.903 1.00 0.65 C ATOM 314 CG LEU A 20 0.816 -4.400 3.104 1.00 1.00 C ATOM 315 CD1 LEU A 20 -0.323 -3.786 3.913 1.00 1.84 C ATOM 316 CD2 LEU A 20 0.934 -3.636 1.783 1.00 1.23 C ATOM 0 H LEU A 20 3.982 -5.314 5.356 1.00 0.50 H new ATOM 0 HA LEU A 20 2.165 -6.500 3.461 1.00 0.49 H new ATOM 0 HB2 LEU A 20 1.908 -4.435 4.970 1.00 0.65 H new ATOM 0 HB3 LEU A 20 2.734 -3.583 3.680 1.00 0.65 H new ATOM 0 HG LEU A 20 0.593 -5.443 2.878 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -1.229 -3.764 3.307 1.00 1.84 H new ATOM 0 HD12 LEU A 20 -0.499 -4.385 4.806 1.00 1.84 H new ATOM 0 HD13 LEU A 20 -0.056 -2.770 4.204 1.00 1.84 H new ATOM 0 HD21 LEU A 20 -0.031 -3.635 1.276 1.00 1.23 H new ATOM 0 HD22 LEU A 20 1.240 -2.609 1.983 1.00 1.23 H new ATOM 0 HD23 LEU A 20 1.677 -4.119 1.148 1.00 1.23 H new ATOM 328 N ALA A 21 4.878 -5.150 2.168 1.00 0.61 N ATOM 329 CA ALA A 21 5.728 -5.216 0.976 1.00 0.65 C ATOM 330 C ALA A 21 5.936 -6.652 0.468 1.00 0.58 C ATOM 331 O ALA A 21 5.813 -6.910 -0.731 1.00 0.55 O ATOM 332 CB ALA A 21 7.071 -4.529 1.239 1.00 0.79 C ATOM 0 H ALA A 21 5.290 -4.623 2.938 1.00 0.61 H new ATOM 0 HA ALA A 21 5.204 -4.682 0.183 1.00 0.65 H new ATOM 0 HB1 ALA A 21 7.691 -4.587 0.344 1.00 0.79 H new ATOM 0 HB2 ALA A 21 6.901 -3.483 1.496 1.00 0.79 H new ATOM 0 HB3 ALA A 21 7.579 -5.027 2.065 1.00 0.79 H new ATOM 338 N GLN A 22 6.235 -7.591 1.372 1.00 0.58 N ATOM 339 CA GLN A 22 6.354 -8.999 1.019 1.00 0.57 C ATOM 340 C GLN A 22 5.015 -9.533 0.499 1.00 0.55 C ATOM 341 O GLN A 22 4.984 -10.170 -0.549 1.00 0.58 O ATOM 342 CB GLN A 22 6.874 -9.843 2.196 1.00 0.68 C ATOM 343 CG GLN A 22 8.394 -9.729 2.433 1.00 1.65 C ATOM 344 CD GLN A 22 8.801 -8.730 3.512 1.00 3.14 C ATOM 345 OE1 GLN A 22 9.483 -7.748 3.236 1.00 4.81 O ATOM 346 NE2 GLN A 22 8.437 -9.001 4.764 1.00 3.45 N ATOM 0 H GLN A 22 6.399 -7.393 2.359 1.00 0.58 H new ATOM 0 HA GLN A 22 7.092 -9.082 0.221 1.00 0.57 H new ATOM 0 HB2 GLN A 22 6.352 -9.540 3.104 1.00 0.68 H new ATOM 0 HB3 GLN A 22 6.623 -10.889 2.018 1.00 0.68 H new ATOM 0 HG2 GLN A 22 8.780 -10.712 2.704 1.00 1.65 H new ATOM 0 HG3 GLN A 22 8.873 -9.445 1.496 1.00 1.65 H new ATOM 0 HE21 GLN A 22 7.870 -9.825 4.963 1.00 3.45 H new ATOM 0 HE22 GLN A 22 8.726 -8.385 5.524 1.00 3.45 H new ATOM 355 N LYS A 23 3.903 -9.272 1.194 1.00 0.53 N ATOM 356 CA LYS A 23 2.582 -9.734 0.764 1.00 0.59 C ATOM 357 C LYS A 23 2.174 -9.155 -0.600 1.00 0.62 C ATOM 358 O LYS A 23 1.484 -9.813 -1.373 1.00 0.72 O ATOM 359 CB LYS A 23 1.536 -9.422 1.838 1.00 0.69 C ATOM 360 CG LYS A 23 1.722 -10.310 3.077 1.00 1.49 C ATOM 361 CD LYS A 23 0.625 -9.996 4.108 1.00 1.84 C ATOM 362 CE LYS A 23 0.226 -11.231 4.936 1.00 1.81 C ATOM 363 NZ LYS A 23 0.899 -11.304 6.256 1.00 3.20 N ATOM 0 H LYS A 23 3.894 -8.739 2.063 1.00 0.53 H new ATOM 0 HA LYS A 23 2.638 -10.815 0.634 1.00 0.59 H new ATOM 0 HB2 LYS A 23 1.610 -8.373 2.126 1.00 0.69 H new ATOM 0 HB3 LYS A 23 0.537 -9.571 1.429 1.00 0.69 H new ATOM 0 HG2 LYS A 23 1.678 -11.361 2.793 1.00 1.49 H new ATOM 0 HG3 LYS A 23 2.706 -10.139 3.515 1.00 1.49 H new ATOM 0 HD2 LYS A 23 0.974 -9.210 4.778 1.00 1.84 H new ATOM 0 HD3 LYS A 23 -0.254 -9.608 3.593 1.00 1.84 H new ATOM 0 HE2 LYS A 23 -0.853 -11.223 5.088 1.00 1.81 H new ATOM 0 HE3 LYS A 23 0.461 -12.131 4.367 1.00 1.81 H new ATOM 0 HZ1 LYS A 23 1.168 -12.289 6.455 1.00 3.20 H new ATOM 0 HZ2 LYS A 23 1.751 -10.708 6.245 1.00 3.20 H new ATOM 0 HZ3 LYS A 23 0.250 -10.967 6.996 1.00 3.20 H new ATOM 377 N VAL A 24 2.621 -7.935 -0.899 1.00 0.58 N ATOM 378 CA VAL A 24 2.493 -7.301 -2.206 1.00 0.64 C ATOM 379 C VAL A 24 3.431 -7.961 -3.222 1.00 0.66 C ATOM 380 O VAL A 24 3.168 -7.923 -4.420 1.00 0.74 O ATOM 381 CB VAL A 24 2.848 -5.815 -2.063 1.00 0.59 C ATOM 382 CG1 VAL A 24 2.750 -5.061 -3.391 1.00 0.77 C ATOM 383 CG2 VAL A 24 1.971 -5.095 -1.040 1.00 0.66 C ATOM 0 H VAL A 24 3.096 -7.345 -0.216 1.00 0.58 H new ATOM 0 HA VAL A 24 1.470 -7.414 -2.565 1.00 0.64 H new ATOM 0 HB VAL A 24 3.881 -5.810 -1.717 1.00 0.59 H new ATOM 0 HG11 VAL A 24 3.011 -4.014 -3.235 1.00 0.77 H new ATOM 0 HG12 VAL A 24 3.438 -5.503 -4.112 1.00 0.77 H new ATOM 0 HG13 VAL A 24 1.731 -5.128 -3.773 1.00 0.77 H new ATOM 0 HG21 VAL A 24 2.267 -4.048 -0.980 1.00 0.66 H new ATOM 0 HG22 VAL A 24 0.927 -5.161 -1.346 1.00 0.66 H new ATOM 0 HG23 VAL A 24 2.093 -5.563 -0.063 1.00 0.66 H new ATOM 393 N GLY A 25 4.543 -8.534 -2.763 1.00 0.62 N ATOM 394 CA GLY A 25 5.548 -9.127 -3.628 1.00 0.66 C ATOM 395 C GLY A 25 6.408 -8.044 -4.272 1.00 0.70 C ATOM 396 O GLY A 25 6.836 -8.184 -5.416 1.00 0.78 O ATOM 0 H GLY A 25 4.769 -8.597 -1.770 1.00 0.62 H new ATOM 0 HA2 GLY A 25 6.178 -9.804 -3.052 1.00 0.66 H new ATOM 0 HA3 GLY A 25 5.064 -9.723 -4.402 1.00 0.66 H new ATOM 400 N THR A 26 6.691 -6.976 -3.521 1.00 0.70 N ATOM 401 CA THR A 26 7.704 -5.992 -3.869 1.00 0.69 C ATOM 402 C THR A 26 8.713 -5.939 -2.714 1.00 0.63 C ATOM 403 O THR A 26 8.870 -6.904 -1.966 1.00 0.66 O ATOM 404 CB THR A 26 7.045 -4.640 -4.229 1.00 0.65 C ATOM 405 OG1 THR A 26 8.044 -3.720 -4.627 1.00 0.65 O ATOM 406 CG2 THR A 26 6.207 -4.074 -3.078 1.00 0.57 C ATOM 0 H THR A 26 6.213 -6.773 -2.643 1.00 0.70 H new ATOM 0 HA THR A 26 8.255 -6.267 -4.768 1.00 0.69 H new ATOM 0 HB THR A 26 6.356 -4.811 -5.056 1.00 0.65 H new ATOM 0 HG1 THR A 26 7.626 -2.867 -4.868 1.00 0.65 H new ATOM 0 HG21 THR A 26 5.766 -3.124 -3.382 1.00 0.57 H new ATOM 0 HG22 THR A 26 5.414 -4.778 -2.825 1.00 0.57 H new ATOM 0 HG23 THR A 26 6.844 -3.916 -2.208 1.00 0.57 H new ATOM 414 N THR A 27 9.402 -4.810 -2.574 1.00 0.62 N ATOM 415 CA THR A 27 10.439 -4.528 -1.600 1.00 0.68 C ATOM 416 C THR A 27 9.956 -3.404 -0.681 1.00 0.56 C ATOM 417 O THR A 27 9.124 -2.585 -1.075 1.00 0.55 O ATOM 418 CB THR A 27 11.695 -4.107 -2.381 1.00 0.88 C ATOM 419 OG1 THR A 27 11.300 -3.345 -3.506 1.00 1.02 O ATOM 420 CG2 THR A 27 12.447 -5.344 -2.881 1.00 1.02 C ATOM 0 H THR A 27 9.233 -4.012 -3.187 1.00 0.62 H new ATOM 0 HA THR A 27 10.667 -5.397 -0.982 1.00 0.68 H new ATOM 0 HB THR A 27 12.342 -3.526 -1.724 1.00 0.88 H new ATOM 0 HG1 THR A 27 12.094 -3.070 -4.010 1.00 1.02 H new ATOM 0 HG21 THR A 27 13.334 -5.032 -3.432 1.00 1.02 H new ATOM 0 HG22 THR A 27 12.745 -5.957 -2.030 1.00 1.02 H new ATOM 0 HG23 THR A 27 11.798 -5.924 -3.537 1.00 1.02 H new ATOM 428 N GLN A 28 10.493 -3.343 0.545 1.00 0.66 N ATOM 429 CA GLN A 28 10.156 -2.306 1.517 1.00 0.68 C ATOM 430 C GLN A 28 10.223 -0.914 0.882 1.00 0.63 C ATOM 431 O GLN A 28 9.398 -0.060 1.204 1.00 0.53 O ATOM 432 CB GLN A 28 11.077 -2.431 2.746 1.00 0.96 C ATOM 433 CG GLN A 28 10.895 -1.360 3.839 1.00 1.15 C ATOM 434 CD GLN A 28 9.511 -1.368 4.481 1.00 1.55 C ATOM 435 OE1 GLN A 28 9.341 -1.798 5.617 1.00 2.29 O ATOM 436 NE2 GLN A 28 8.506 -0.879 3.764 1.00 3.41 N ATOM 0 H GLN A 28 11.177 -4.018 0.888 1.00 0.66 H new ATOM 0 HA GLN A 28 9.127 -2.445 1.850 1.00 0.68 H new ATOM 0 HB2 GLN A 28 10.918 -3.411 3.196 1.00 0.96 H new ATOM 0 HB3 GLN A 28 12.112 -2.401 2.404 1.00 0.96 H new ATOM 0 HG2 GLN A 28 11.646 -1.513 4.614 1.00 1.15 H new ATOM 0 HG3 GLN A 28 11.079 -0.377 3.406 1.00 1.15 H new ATOM 0 HE21 GLN A 28 8.675 -0.528 2.821 1.00 3.41 H new ATOM 0 HE22 GLN A 28 7.565 -0.855 4.156 1.00 3.41 H new ATOM 445 N GLN A 29 11.186 -0.700 -0.021 1.00 0.83 N ATOM 446 CA GLN A 29 11.369 0.558 -0.727 1.00 0.89 C ATOM 447 C GLN A 29 10.112 1.028 -1.445 1.00 0.79 C ATOM 448 O GLN A 29 9.823 2.209 -1.468 1.00 0.81 O ATOM 449 CB GLN A 29 12.523 0.444 -1.719 1.00 1.13 C ATOM 450 CG GLN A 29 12.223 -0.262 -3.045 1.00 2.95 C ATOM 451 CD GLN A 29 11.685 0.624 -4.173 1.00 4.33 C ATOM 452 OE1 GLN A 29 10.703 0.273 -4.817 1.00 5.97 O ATOM 453 NE2 GLN A 29 12.322 1.757 -4.457 1.00 4.25 N ATOM 0 H GLN A 29 11.868 -1.413 -0.281 1.00 0.83 H new ATOM 0 HA GLN A 29 11.601 1.308 0.029 1.00 0.89 H new ATOM 0 HB2 GLN A 29 12.881 1.449 -1.942 1.00 1.13 H new ATOM 0 HB3 GLN A 29 13.341 -0.084 -1.230 1.00 1.13 H new ATOM 0 HG2 GLN A 29 13.138 -0.742 -3.393 1.00 2.95 H new ATOM 0 HG3 GLN A 29 11.499 -1.054 -2.856 1.00 2.95 H new ATOM 0 HE21 GLN A 29 13.138 2.034 -3.911 1.00 4.25 H new ATOM 0 HE22 GLN A 29 11.995 2.348 -5.221 1.00 4.25 H new ATOM 462 N SER A 30 9.400 0.117 -2.098 1.00 0.76 N ATOM 463 CA SER A 30 8.188 0.439 -2.849 1.00 0.79 C ATOM 464 C SER A 30 7.150 1.040 -1.913 1.00 0.59 C ATOM 465 O SER A 30 6.578 2.094 -2.194 1.00 0.56 O ATOM 466 CB SER A 30 7.629 -0.815 -3.525 1.00 0.96 C ATOM 467 OG SER A 30 8.278 -1.049 -4.760 1.00 1.52 O ATOM 0 H SER A 30 9.647 -0.872 -2.123 1.00 0.76 H new ATOM 0 HA SER A 30 8.434 1.165 -3.623 1.00 0.79 H new ATOM 0 HB2 SER A 30 7.761 -1.676 -2.870 1.00 0.96 H new ATOM 0 HB3 SER A 30 6.557 -0.699 -3.688 1.00 0.96 H new ATOM 0 HG SER A 30 9.136 -0.576 -4.773 1.00 1.52 H new ATOM 473 N ILE A 31 6.944 0.375 -0.777 1.00 0.53 N ATOM 474 CA ILE A 31 6.072 0.860 0.256 1.00 0.45 C ATOM 475 C ILE A 31 6.590 2.206 0.768 1.00 0.42 C ATOM 476 O ILE A 31 5.864 3.184 0.667 1.00 0.52 O ATOM 477 CB ILE A 31 5.942 -0.250 1.300 1.00 0.49 C ATOM 478 CG1 ILE A 31 4.986 -1.334 0.789 1.00 1.00 C ATOM 479 CG2 ILE A 31 5.346 0.284 2.602 1.00 0.94 C ATOM 480 CD1 ILE A 31 5.207 -1.906 -0.613 1.00 0.62 C ATOM 0 H ILE A 31 7.386 -0.518 -0.560 1.00 0.53 H new ATOM 0 HA ILE A 31 5.062 1.076 -0.094 1.00 0.45 H new ATOM 0 HB ILE A 31 6.942 -0.646 1.477 1.00 0.49 H new ATOM 0 HG12 ILE A 31 5.020 -2.164 1.494 1.00 1.00 H new ATOM 0 HG13 ILE A 31 3.975 -0.927 0.825 1.00 1.00 H new ATOM 0 HG21 ILE A 31 5.266 -0.528 3.325 1.00 0.94 H new ATOM 0 HG22 ILE A 31 5.991 1.065 3.004 1.00 0.94 H new ATOM 0 HG23 ILE A 31 4.356 0.696 2.407 1.00 0.94 H new ATOM 0 HD11 ILE A 31 4.448 -2.660 -0.822 1.00 0.62 H new ATOM 0 HD12 ILE A 31 5.135 -1.105 -1.348 1.00 0.62 H new ATOM 0 HD13 ILE A 31 6.196 -2.361 -0.669 1.00 0.62 H new ATOM 492 N GLU A 32 7.832 2.294 1.236 1.00 0.48 N ATOM 493 CA GLU A 32 8.428 3.555 1.693 1.00 0.63 C ATOM 494 C GLU A 32 8.236 4.702 0.673 1.00 0.61 C ATOM 495 O GLU A 32 7.703 5.758 1.015 1.00 0.68 O ATOM 496 CB GLU A 32 9.892 3.304 2.094 1.00 0.80 C ATOM 497 CG GLU A 32 10.650 4.551 2.581 1.00 1.10 C ATOM 498 CD GLU A 32 11.583 5.109 1.513 1.00 2.89 C ATOM 499 OE1 GLU A 32 12.496 4.358 1.107 1.00 3.94 O ATOM 500 OE2 GLU A 32 11.375 6.278 1.128 1.00 4.01 O ATOM 0 H GLU A 32 8.459 1.493 1.311 1.00 0.48 H new ATOM 0 HA GLU A 32 7.901 3.906 2.580 1.00 0.63 H new ATOM 0 HB2 GLU A 32 9.914 2.552 2.882 1.00 0.80 H new ATOM 0 HB3 GLU A 32 10.422 2.885 1.238 1.00 0.80 H new ATOM 0 HG2 GLU A 32 9.934 5.319 2.873 1.00 1.10 H new ATOM 0 HG3 GLU A 32 11.228 4.299 3.470 1.00 1.10 H new ATOM 507 N GLN A 33 8.617 4.497 -0.592 1.00 0.61 N ATOM 508 CA GLN A 33 8.494 5.512 -1.634 1.00 0.67 C ATOM 509 C GLN A 33 7.036 5.973 -1.805 1.00 0.64 C ATOM 510 O GLN A 33 6.767 7.169 -1.964 1.00 0.73 O ATOM 511 CB GLN A 33 9.056 4.970 -2.959 1.00 0.83 C ATOM 512 CG GLN A 33 9.570 6.104 -3.854 1.00 2.13 C ATOM 513 CD GLN A 33 9.415 5.809 -5.343 1.00 2.42 C ATOM 514 OE1 GLN A 33 9.004 6.674 -6.115 1.00 3.56 O ATOM 515 NE2 GLN A 33 9.721 4.582 -5.760 1.00 2.33 N ATOM 0 H GLN A 33 9.020 3.619 -0.919 1.00 0.61 H new ATOM 0 HA GLN A 33 9.074 6.384 -1.332 1.00 0.67 H new ATOM 0 HB2 GLN A 33 9.867 4.271 -2.753 1.00 0.83 H new ATOM 0 HB3 GLN A 33 8.280 4.413 -3.484 1.00 0.83 H new ATOM 0 HG2 GLN A 33 9.032 7.021 -3.614 1.00 2.13 H new ATOM 0 HG3 GLN A 33 10.622 6.285 -3.633 1.00 2.13 H new ATOM 0 HE21 GLN A 33 10.060 3.887 -5.095 1.00 2.33 H new ATOM 0 HE22 GLN A 33 9.617 4.337 -6.745 1.00 2.33 H new ATOM 524 N LEU A 34 6.095 5.022 -1.801 1.00 0.60 N ATOM 525 CA LEU A 34 4.680 5.323 -1.982 1.00 0.68 C ATOM 526 C LEU A 34 4.112 6.012 -0.734 1.00 0.66 C ATOM 527 O LEU A 34 3.340 6.959 -0.855 1.00 0.75 O ATOM 528 CB LEU A 34 3.918 4.047 -2.367 1.00 0.75 C ATOM 529 CG LEU A 34 2.491 4.326 -2.873 1.00 0.91 C ATOM 530 CD1 LEU A 34 2.481 4.990 -4.253 1.00 1.19 C ATOM 531 CD2 LEU A 34 1.681 3.027 -2.944 1.00 1.27 C ATOM 0 H LEU A 34 6.296 4.030 -1.673 1.00 0.60 H new ATOM 0 HA LEU A 34 4.555 6.028 -2.804 1.00 0.68 H new ATOM 0 HB2 LEU A 34 4.475 3.518 -3.141 1.00 0.75 H new ATOM 0 HB3 LEU A 34 3.868 3.386 -1.502 1.00 0.75 H new ATOM 0 HG LEU A 34 2.038 5.014 -2.158 1.00 0.91 H new ATOM 0 HD11 LEU A 34 1.451 5.166 -4.565 1.00 1.19 H new ATOM 0 HD12 LEU A 34 3.012 5.940 -4.203 1.00 1.19 H new ATOM 0 HD13 LEU A 34 2.972 4.337 -4.974 1.00 1.19 H new ATOM 0 HD21 LEU A 34 0.675 3.245 -3.304 1.00 1.27 H new ATOM 0 HD22 LEU A 34 2.168 2.331 -3.627 1.00 1.27 H new ATOM 0 HD23 LEU A 34 1.623 2.580 -1.952 1.00 1.27 H new ATOM 543 N GLU A 35 4.521 5.585 0.463 1.00 0.62 N ATOM 544 CA GLU A 35 4.201 6.222 1.737 1.00 0.69 C ATOM 545 C GLU A 35 4.686 7.675 1.740 1.00 0.78 C ATOM 546 O GLU A 35 3.944 8.580 2.115 1.00 0.99 O ATOM 547 CB GLU A 35 4.825 5.414 2.881 1.00 0.72 C ATOM 548 CG GLU A 35 4.144 4.043 3.036 1.00 1.06 C ATOM 549 CD GLU A 35 2.852 4.088 3.830 1.00 1.40 C ATOM 550 OE1 GLU A 35 2.757 4.913 4.762 1.00 2.57 O ATOM 551 OE2 GLU A 35 2.006 3.221 3.522 1.00 2.39 O ATOM 0 H GLU A 35 5.105 4.756 0.573 1.00 0.62 H new ATOM 0 HA GLU A 35 3.121 6.239 1.880 1.00 0.69 H new ATOM 0 HB2 GLU A 35 5.889 5.274 2.691 1.00 0.72 H new ATOM 0 HB3 GLU A 35 4.738 5.973 3.813 1.00 0.72 H new ATOM 0 HG2 GLU A 35 3.937 3.636 2.046 1.00 1.06 H new ATOM 0 HG3 GLU A 35 4.836 3.357 3.524 1.00 1.06 H new ATOM 558 N ASN A 36 5.884 7.930 1.212 1.00 0.74 N ATOM 559 CA ASN A 36 6.362 9.298 1.020 1.00 0.86 C ATOM 560 C ASN A 36 5.619 10.024 -0.109 1.00 0.74 C ATOM 561 O ASN A 36 5.926 11.181 -0.385 1.00 0.79 O ATOM 562 CB ASN A 36 7.856 9.324 0.703 1.00 1.18 C ATOM 563 CG ASN A 36 8.758 8.707 1.760 1.00 1.60 C ATOM 564 OD1 ASN A 36 8.385 8.512 2.913 1.00 3.05 O ATOM 565 ND2 ASN A 36 9.973 8.409 1.318 1.00 1.82 N ATOM 0 H ASN A 36 6.539 7.208 0.911 1.00 0.74 H new ATOM 0 HA ASN A 36 6.169 9.814 1.960 1.00 0.86 H new ATOM 0 HB2 ASN A 36 8.019 8.801 -0.240 1.00 1.18 H new ATOM 0 HB3 ASN A 36 8.160 10.360 0.550 1.00 1.18 H new ATOM 0 HD21 ASN A 36 10.658 7.993 1.949 1.00 1.82 H new ATOM 0 HD22 ASN A 36 10.222 8.596 0.347 1.00 1.82 H new ATOM 572 N GLY A 37 4.653 9.381 -0.771 1.00 0.81 N ATOM 573 CA GLY A 37 3.795 9.999 -1.769 1.00 1.19 C ATOM 574 C GLY A 37 4.589 10.522 -2.962 1.00 0.74 C ATOM 575 O GLY A 37 4.190 11.496 -3.597 1.00 0.89 O ATOM 0 H GLY A 37 4.446 8.394 -0.620 1.00 0.81 H new ATOM 0 HA2 GLY A 37 3.059 9.273 -2.114 1.00 1.19 H new ATOM 0 HA3 GLY A 37 3.243 10.821 -1.313 1.00 1.19 H new ATOM 579 N LYS A 38 5.717 9.875 -3.273 1.00 1.19 N ATOM 580 CA LYS A 38 6.606 10.321 -4.336 1.00 2.00 C ATOM 581 C LYS A 38 6.171 9.744 -5.690 1.00 1.89 C ATOM 582 O LYS A 38 6.450 10.331 -6.734 1.00 2.39 O ATOM 583 CB LYS A 38 8.041 9.933 -3.967 1.00 2.71 C ATOM 584 CG LYS A 38 8.561 10.735 -2.764 1.00 3.18 C ATOM 585 CD LYS A 38 9.999 10.315 -2.424 1.00 3.44 C ATOM 586 CE LYS A 38 10.625 11.254 -1.379 1.00 4.59 C ATOM 587 NZ LYS A 38 12.075 11.013 -1.209 1.00 5.55 N ATOM 0 H LYS A 38 6.033 9.032 -2.794 1.00 1.19 H new ATOM 0 HA LYS A 38 6.556 11.405 -4.439 1.00 2.00 H new ATOM 0 HB2 LYS A 38 8.081 8.868 -3.738 1.00 2.71 H new ATOM 0 HB3 LYS A 38 8.694 10.100 -4.824 1.00 2.71 H new ATOM 0 HG2 LYS A 38 8.530 11.801 -2.988 1.00 3.18 H new ATOM 0 HG3 LYS A 38 7.914 10.572 -1.902 1.00 3.18 H new ATOM 0 HD2 LYS A 38 10.001 9.293 -2.045 1.00 3.44 H new ATOM 0 HD3 LYS A 38 10.605 10.320 -3.330 1.00 3.44 H new ATOM 0 HE2 LYS A 38 10.463 12.289 -1.680 1.00 4.59 H new ATOM 0 HE3 LYS A 38 10.121 11.118 -0.422 1.00 4.59 H new ATOM 0 HZ1 LYS A 38 12.454 11.668 -0.496 1.00 5.55 H new ATOM 0 HZ2 LYS A 38 12.230 10.033 -0.897 1.00 5.55 H new ATOM 0 HZ3 LYS A 38 12.561 11.168 -2.115 1.00 5.55 H new ATOM 601 N THR A 39 5.489 8.597 -5.679 1.00 1.52 N ATOM 602 CA THR A 39 4.998 7.932 -6.875 1.00 1.51 C ATOM 603 C THR A 39 3.570 8.389 -7.188 1.00 1.48 C ATOM 604 O THR A 39 2.723 8.399 -6.299 1.00 1.45 O ATOM 605 CB THR A 39 5.041 6.419 -6.643 1.00 1.50 C ATOM 606 OG1 THR A 39 6.264 6.038 -6.039 1.00 2.86 O ATOM 607 CG2 THR A 39 4.832 5.649 -7.949 1.00 1.39 C ATOM 0 H THR A 39 5.261 8.099 -4.818 1.00 1.52 H new ATOM 0 HA THR A 39 5.626 8.189 -7.728 1.00 1.51 H new ATOM 0 HB THR A 39 4.224 6.167 -5.967 1.00 1.50 H new ATOM 0 HG1 THR A 39 6.994 6.574 -6.413 1.00 2.86 H new ATOM 0 HG21 THR A 39 4.868 4.578 -7.750 1.00 1.39 H new ATOM 0 HG22 THR A 39 3.861 5.907 -8.372 1.00 1.39 H new ATOM 0 HG23 THR A 39 5.618 5.913 -8.657 1.00 1.39 H new ATOM 615 N LYS A 40 3.296 8.725 -8.454 1.00 1.65 N ATOM 616 CA LYS A 40 1.966 9.095 -8.923 1.00 1.78 C ATOM 617 C LYS A 40 1.146 7.865 -9.333 1.00 1.56 C ATOM 618 O LYS A 40 -0.051 7.807 -9.065 1.00 1.63 O ATOM 619 CB LYS A 40 2.029 10.143 -10.050 1.00 2.18 C ATOM 620 CG LYS A 40 3.082 9.947 -11.158 1.00 2.83 C ATOM 621 CD LYS A 40 4.487 10.441 -10.758 1.00 4.14 C ATOM 622 CE LYS A 40 5.198 11.101 -11.949 1.00 5.20 C ATOM 623 NZ LYS A 40 6.516 11.657 -11.571 1.00 6.45 N ATOM 0 H LYS A 40 4.005 8.746 -9.187 1.00 1.65 H new ATOM 0 HA LYS A 40 1.448 9.560 -8.084 1.00 1.78 H new ATOM 0 HB2 LYS A 40 1.048 10.184 -10.524 1.00 2.18 H new ATOM 0 HB3 LYS A 40 2.203 11.117 -9.592 1.00 2.18 H new ATOM 0 HG2 LYS A 40 3.136 8.889 -11.415 1.00 2.83 H new ATOM 0 HG3 LYS A 40 2.759 10.477 -12.054 1.00 2.83 H new ATOM 0 HD2 LYS A 40 4.406 11.154 -9.938 1.00 4.14 H new ATOM 0 HD3 LYS A 40 5.081 9.603 -10.394 1.00 4.14 H new ATOM 0 HE2 LYS A 40 5.329 10.367 -12.744 1.00 5.20 H new ATOM 0 HE3 LYS A 40 4.570 11.897 -12.350 1.00 5.20 H new ATOM 0 HZ1 LYS A 40 6.961 12.093 -12.404 1.00 6.45 H new ATOM 0 HZ2 LYS A 40 6.390 12.376 -10.830 1.00 6.45 H new ATOM 0 HZ3 LYS A 40 7.125 10.894 -11.213 1.00 6.45 H new ATOM 637 N ARG A 41 1.776 6.890 -9.998 1.00 1.41 N ATOM 638 CA ARG A 41 1.123 5.656 -10.421 1.00 1.24 C ATOM 639 C ARG A 41 2.130 4.506 -10.248 1.00 1.03 C ATOM 640 O ARG A 41 3.027 4.373 -11.078 1.00 1.22 O ATOM 641 CB ARG A 41 0.628 5.797 -11.880 1.00 1.49 C ATOM 642 CG ARG A 41 -0.611 4.927 -12.170 1.00 1.42 C ATOM 643 CD ARG A 41 -1.873 5.756 -12.480 1.00 2.40 C ATOM 644 NE ARG A 41 -2.021 6.017 -13.925 1.00 2.92 N ATOM 645 CZ ARG A 41 -3.113 6.553 -14.502 1.00 3.48 C ATOM 646 NH1 ARG A 41 -4.053 7.131 -13.747 1.00 4.34 N ATOM 647 NH2 ARG A 41 -3.267 6.498 -15.831 1.00 3.86 N ATOM 0 H ARG A 41 2.761 6.940 -10.258 1.00 1.41 H new ATOM 0 HA ARG A 41 0.244 5.443 -9.813 1.00 1.24 H new ATOM 0 HB2 ARG A 41 0.389 6.842 -12.080 1.00 1.49 H new ATOM 0 HB3 ARG A 41 1.432 5.518 -12.561 1.00 1.49 H new ATOM 0 HG2 ARG A 41 -0.398 4.272 -13.014 1.00 1.42 H new ATOM 0 HG3 ARG A 41 -0.807 4.286 -11.310 1.00 1.42 H new ATOM 0 HD2 ARG A 41 -2.753 5.227 -12.115 1.00 2.40 H new ATOM 0 HD3 ARG A 41 -1.825 6.704 -11.943 1.00 2.40 H new ATOM 0 HE ARG A 41 -1.238 5.773 -14.532 1.00 2.92 H new ATOM 0 HH11 ARG A 41 -3.943 7.166 -12.734 1.00 4.34 H new ATOM 0 HH12 ARG A 41 -4.880 7.537 -14.184 1.00 4.34 H new ATOM 0 HH21 ARG A 41 -2.556 6.049 -16.409 1.00 3.86 H new ATOM 0 HH22 ARG A 41 -4.095 6.905 -16.266 1.00 3.86 H new ATOM 661 N PRO A 42 2.057 3.714 -9.164 1.00 0.78 N ATOM 662 CA PRO A 42 2.927 2.566 -8.975 1.00 0.68 C ATOM 663 C PRO A 42 2.442 1.395 -9.826 1.00 0.61 C ATOM 664 O PRO A 42 1.327 1.400 -10.346 1.00 0.75 O ATOM 665 CB PRO A 42 2.845 2.212 -7.488 1.00 0.64 C ATOM 666 CG PRO A 42 1.459 2.707 -7.081 1.00 0.63 C ATOM 667 CD PRO A 42 1.118 3.833 -8.066 1.00 0.72 C ATOM 0 HA PRO A 42 3.952 2.786 -9.275 1.00 0.68 H new ATOM 0 HB2 PRO A 42 2.953 1.140 -7.324 1.00 0.64 H new ATOM 0 HB3 PRO A 42 3.631 2.703 -6.914 1.00 0.64 H new ATOM 0 HG2 PRO A 42 0.724 1.904 -7.134 1.00 0.63 H new ATOM 0 HG3 PRO A 42 1.459 3.071 -6.054 1.00 0.63 H new ATOM 0 HD2 PRO A 42 0.092 3.741 -8.421 1.00 0.72 H new ATOM 0 HD3 PRO A 42 1.203 4.808 -7.586 1.00 0.72 H new ATOM 675 N ARG A 43 3.288 0.369 -9.929 1.00 0.61 N ATOM 676 CA ARG A 43 2.980 -0.850 -10.659 1.00 0.60 C ATOM 677 C ARG A 43 2.325 -1.876 -9.742 1.00 0.54 C ATOM 678 O ARG A 43 1.505 -2.668 -10.198 1.00 0.57 O ATOM 679 CB ARG A 43 4.272 -1.399 -11.283 1.00 0.71 C ATOM 680 CG ARG A 43 4.006 -2.450 -12.369 1.00 1.88 C ATOM 681 CD ARG A 43 3.360 -1.832 -13.623 1.00 3.21 C ATOM 682 NE ARG A 43 2.193 -2.618 -14.063 1.00 4.81 N ATOM 683 CZ ARG A 43 1.219 -2.181 -14.879 1.00 6.51 C ATOM 684 NH1 ARG A 43 1.243 -0.928 -15.347 1.00 7.00 N ATOM 685 NH2 ARG A 43 0.222 -3.005 -15.226 1.00 8.11 N ATOM 0 H ARG A 43 4.214 0.366 -9.502 1.00 0.61 H new ATOM 0 HA ARG A 43 2.269 -0.631 -11.455 1.00 0.60 H new ATOM 0 HB2 ARG A 43 4.842 -0.575 -11.713 1.00 0.71 H new ATOM 0 HB3 ARG A 43 4.890 -1.840 -10.500 1.00 0.71 H new ATOM 0 HG2 ARG A 43 4.944 -2.932 -12.644 1.00 1.88 H new ATOM 0 HG3 ARG A 43 3.353 -3.227 -11.970 1.00 1.88 H new ATOM 0 HD2 ARG A 43 3.053 -0.808 -13.410 1.00 3.21 H new ATOM 0 HD3 ARG A 43 4.094 -1.784 -14.427 1.00 3.21 H new ATOM 0 HE ARG A 43 2.119 -3.575 -13.719 1.00 4.81 H new ATOM 0 HH11 ARG A 43 2.003 -0.300 -15.085 1.00 7.00 H new ATOM 0 HH12 ARG A 43 0.502 -0.601 -15.966 1.00 7.00 H new ATOM 0 HH21 ARG A 43 0.204 -3.961 -14.871 1.00 8.11 H new ATOM 0 HH22 ARG A 43 -0.519 -2.677 -15.845 1.00 8.11 H new ATOM 699 N PHE A 44 2.670 -1.854 -8.452 1.00 0.50 N ATOM 700 CA PHE A 44 2.155 -2.793 -7.465 1.00 0.45 C ATOM 701 C PHE A 44 0.869 -2.273 -6.818 1.00 0.44 C ATOM 702 O PHE A 44 0.444 -2.809 -5.798 1.00 0.40 O ATOM 703 CB PHE A 44 3.239 -3.090 -6.420 1.00 0.46 C ATOM 704 CG PHE A 44 3.819 -1.853 -5.761 1.00 0.45 C ATOM 705 CD1 PHE A 44 3.174 -1.274 -4.651 1.00 1.97 C ATOM 706 CD2 PHE A 44 4.931 -1.210 -6.335 1.00 1.65 C ATOM 707 CE1 PHE A 44 3.613 -0.037 -4.150 1.00 2.02 C ATOM 708 CE2 PHE A 44 5.313 0.067 -5.889 1.00 1.67 C ATOM 709 CZ PHE A 44 4.650 0.656 -4.799 1.00 0.69 C ATOM 0 H PHE A 44 3.323 -1.173 -8.064 1.00 0.50 H new ATOM 0 HA PHE A 44 1.896 -3.725 -7.967 1.00 0.45 H new ATOM 0 HB2 PHE A 44 2.818 -3.736 -5.649 1.00 0.46 H new ATOM 0 HB3 PHE A 44 4.046 -3.647 -6.897 1.00 0.46 H new ATOM 0 HD1 PHE A 44 2.342 -1.781 -4.185 1.00 1.97 H new ATOM 0 HD2 PHE A 44 5.491 -1.698 -7.119 1.00 1.65 H new ATOM 0 HE1 PHE A 44 3.154 0.382 -3.267 1.00 2.02 H new ATOM 0 HE2 PHE A 44 6.115 0.595 -6.383 1.00 1.67 H new ATOM 0 HZ PHE A 44 4.937 1.640 -4.460 1.00 0.69 H new ATOM 719 N LEU A 45 0.215 -1.261 -7.407 1.00 0.54 N ATOM 720 CA LEU A 45 -1.092 -0.822 -6.939 1.00 0.59 C ATOM 721 C LEU A 45 -2.091 -1.992 -6.861 1.00 0.48 C ATOM 722 O LEU A 45 -2.676 -2.192 -5.800 1.00 0.46 O ATOM 723 CB LEU A 45 -1.641 0.344 -7.789 1.00 0.79 C ATOM 724 CG LEU A 45 -2.571 1.254 -6.965 1.00 1.00 C ATOM 725 CD1 LEU A 45 -1.805 2.347 -6.207 1.00 2.43 C ATOM 726 CD2 LEU A 45 -3.641 1.922 -7.830 1.00 1.67 C ATOM 0 H LEU A 45 0.575 -0.738 -8.205 1.00 0.54 H new ATOM 0 HA LEU A 45 -0.961 -0.444 -5.925 1.00 0.59 H new ATOM 0 HB2 LEU A 45 -0.811 0.931 -8.183 1.00 0.79 H new ATOM 0 HB3 LEU A 45 -2.185 -0.054 -8.646 1.00 0.79 H new ATOM 0 HG LEU A 45 -3.050 0.591 -6.244 1.00 1.00 H new ATOM 0 HD11 LEU A 45 -2.508 2.960 -5.643 1.00 2.43 H new ATOM 0 HD12 LEU A 45 -1.095 1.885 -5.521 1.00 2.43 H new ATOM 0 HD13 LEU A 45 -1.267 2.974 -6.918 1.00 2.43 H new ATOM 0 HD21 LEU A 45 -4.272 2.553 -7.205 1.00 1.67 H new ATOM 0 HD22 LEU A 45 -3.161 2.533 -8.595 1.00 1.67 H new ATOM 0 HD23 LEU A 45 -4.253 1.157 -8.307 1.00 1.67 H new ATOM 738 N PRO A 46 -2.309 -2.780 -7.934 1.00 0.50 N ATOM 739 CA PRO A 46 -3.288 -3.851 -7.894 1.00 0.52 C ATOM 740 C PRO A 46 -2.845 -4.942 -6.923 1.00 0.46 C ATOM 741 O PRO A 46 -3.673 -5.471 -6.188 1.00 0.54 O ATOM 742 CB PRO A 46 -3.445 -4.367 -9.322 1.00 0.67 C ATOM 743 CG PRO A 46 -2.178 -3.923 -10.050 1.00 0.69 C ATOM 744 CD PRO A 46 -1.563 -2.821 -9.183 1.00 0.59 C ATOM 0 HA PRO A 46 -4.252 -3.498 -7.528 1.00 0.52 H new ATOM 0 HB2 PRO A 46 -3.549 -5.452 -9.339 1.00 0.67 H new ATOM 0 HB3 PRO A 46 -4.336 -3.953 -9.794 1.00 0.67 H new ATOM 0 HG2 PRO A 46 -1.486 -4.756 -10.173 1.00 0.69 H new ATOM 0 HG3 PRO A 46 -2.410 -3.551 -11.048 1.00 0.69 H new ATOM 0 HD2 PRO A 46 -0.509 -3.025 -8.994 1.00 0.59 H new ATOM 0 HD3 PRO A 46 -1.615 -1.859 -9.692 1.00 0.59 H new ATOM 752 N GLU A 47 -1.549 -5.256 -6.892 1.00 0.38 N ATOM 753 CA GLU A 47 -0.996 -6.234 -5.971 1.00 0.38 C ATOM 754 C GLU A 47 -1.310 -5.830 -4.528 1.00 0.45 C ATOM 755 O GLU A 47 -1.849 -6.619 -3.755 1.00 0.62 O ATOM 756 CB GLU A 47 0.517 -6.360 -6.205 1.00 0.32 C ATOM 757 CG GLU A 47 0.881 -6.737 -7.649 1.00 0.46 C ATOM 758 CD GLU A 47 0.290 -8.081 -8.051 1.00 1.89 C ATOM 759 OE1 GLU A 47 0.880 -9.105 -7.647 1.00 2.99 O ATOM 760 OE2 GLU A 47 -0.747 -8.051 -8.748 1.00 3.33 O ATOM 0 H GLU A 47 -0.856 -4.834 -7.510 1.00 0.38 H new ATOM 0 HA GLU A 47 -1.451 -7.208 -6.149 1.00 0.38 H new ATOM 0 HB2 GLU A 47 0.996 -5.414 -5.952 1.00 0.32 H new ATOM 0 HB3 GLU A 47 0.921 -7.113 -5.528 1.00 0.32 H new ATOM 0 HG2 GLU A 47 0.520 -5.964 -8.328 1.00 0.46 H new ATOM 0 HG3 GLU A 47 1.965 -6.772 -7.753 1.00 0.46 H new ATOM 767 N LEU A 48 -0.995 -4.582 -4.163 1.00 0.42 N ATOM 768 CA LEU A 48 -1.226 -4.071 -2.821 1.00 0.55 C ATOM 769 C LEU A 48 -2.727 -4.053 -2.524 1.00 0.55 C ATOM 770 O LEU A 48 -3.156 -4.537 -1.477 1.00 0.68 O ATOM 771 CB LEU A 48 -0.524 -2.705 -2.679 1.00 0.67 C ATOM 772 CG LEU A 48 -0.497 -2.150 -1.242 1.00 0.86 C ATOM 773 CD1 LEU A 48 0.847 -1.483 -0.916 1.00 1.50 C ATOM 774 CD2 LEU A 48 -1.582 -1.094 -1.060 1.00 1.83 C ATOM 0 H LEU A 48 -0.573 -3.903 -4.796 1.00 0.42 H new ATOM 0 HA LEU A 48 -0.789 -4.721 -2.063 1.00 0.55 H new ATOM 0 HB2 LEU A 48 0.501 -2.798 -3.039 1.00 0.67 H new ATOM 0 HB3 LEU A 48 -1.025 -1.984 -3.325 1.00 0.67 H new ATOM 0 HG LEU A 48 -0.659 -2.998 -0.577 1.00 0.86 H new ATOM 0 HD11 LEU A 48 0.827 -1.104 0.106 1.00 1.50 H new ATOM 0 HD12 LEU A 48 1.650 -2.214 -1.016 1.00 1.50 H new ATOM 0 HD13 LEU A 48 1.020 -0.657 -1.606 1.00 1.50 H new ATOM 0 HD21 LEU A 48 -1.550 -0.712 -0.040 1.00 1.83 H new ATOM 0 HD22 LEU A 48 -1.414 -0.275 -1.760 1.00 1.83 H new ATOM 0 HD23 LEU A 48 -2.559 -1.539 -1.250 1.00 1.83 H new ATOM 786 N ALA A 49 -3.529 -3.541 -3.464 1.00 0.49 N ATOM 787 CA ALA A 49 -4.983 -3.540 -3.364 1.00 0.57 C ATOM 788 C ALA A 49 -5.509 -4.946 -3.061 1.00 0.66 C ATOM 789 O ALA A 49 -6.270 -5.140 -2.113 1.00 0.78 O ATOM 790 CB ALA A 49 -5.610 -2.972 -4.647 1.00 0.59 C ATOM 0 H ALA A 49 -3.179 -3.113 -4.321 1.00 0.49 H new ATOM 0 HA ALA A 49 -5.272 -2.895 -2.535 1.00 0.57 H new ATOM 0 HB1 ALA A 49 -6.696 -2.979 -4.555 1.00 0.59 H new ATOM 0 HB2 ALA A 49 -5.265 -1.949 -4.799 1.00 0.59 H new ATOM 0 HB3 ALA A 49 -5.314 -3.585 -5.499 1.00 0.59 H new ATOM 796 N SER A 50 -5.083 -5.927 -3.854 1.00 0.68 N ATOM 797 CA SER A 50 -5.494 -7.316 -3.737 1.00 0.90 C ATOM 798 C SER A 50 -5.055 -7.897 -2.393 1.00 1.01 C ATOM 799 O SER A 50 -5.887 -8.424 -1.659 1.00 1.19 O ATOM 800 CB SER A 50 -4.937 -8.113 -4.925 1.00 0.94 C ATOM 801 OG SER A 50 -5.443 -9.433 -4.920 1.00 2.03 O ATOM 0 H SER A 50 -4.424 -5.768 -4.616 1.00 0.68 H new ATOM 0 HA SER A 50 -6.582 -7.382 -3.766 1.00 0.90 H new ATOM 0 HB2 SER A 50 -5.205 -7.619 -5.859 1.00 0.94 H new ATOM 0 HB3 SER A 50 -3.848 -8.135 -4.877 1.00 0.94 H new ATOM 0 HG SER A 50 -5.079 -9.926 -5.685 1.00 2.03 H new ATOM 807 N ALA A 51 -3.769 -7.774 -2.047 1.00 0.97 N ATOM 808 CA ALA A 51 -3.235 -8.288 -0.793 1.00 1.21 C ATOM 809 C ALA A 51 -3.986 -7.694 0.403 1.00 1.26 C ATOM 810 O ALA A 51 -4.227 -8.385 1.391 1.00 1.44 O ATOM 811 CB ALA A 51 -1.725 -8.025 -0.719 1.00 1.31 C ATOM 0 H ALA A 51 -3.073 -7.314 -2.633 1.00 0.97 H new ATOM 0 HA ALA A 51 -3.386 -9.367 -0.755 1.00 1.21 H new ATOM 0 HB1 ALA A 51 -1.334 -8.412 0.222 1.00 1.31 H new ATOM 0 HB2 ALA A 51 -1.228 -8.523 -1.551 1.00 1.31 H new ATOM 0 HB3 ALA A 51 -1.539 -6.952 -0.775 1.00 1.31 H new ATOM 817 N LEU A 52 -4.375 -6.419 0.310 1.00 1.17 N ATOM 818 CA LEU A 52 -5.197 -5.758 1.315 1.00 1.25 C ATOM 819 C LEU A 52 -6.675 -6.145 1.244 1.00 1.29 C ATOM 820 O LEU A 52 -7.376 -6.058 2.252 1.00 1.39 O ATOM 821 CB LEU A 52 -5.078 -4.236 1.156 1.00 1.24 C ATOM 822 CG LEU A 52 -3.766 -3.687 1.724 1.00 1.41 C ATOM 823 CD1 LEU A 52 -3.733 -2.166 1.543 1.00 2.20 C ATOM 824 CD2 LEU A 52 -3.686 -4.044 3.209 1.00 1.90 C ATOM 0 H LEU A 52 -4.124 -5.816 -0.473 1.00 1.17 H new ATOM 0 HA LEU A 52 -4.822 -6.087 2.284 1.00 1.25 H new ATOM 0 HB2 LEU A 52 -5.149 -3.978 0.099 1.00 1.24 H new ATOM 0 HB3 LEU A 52 -5.917 -3.755 1.659 1.00 1.24 H new ATOM 0 HG LEU A 52 -2.915 -4.123 1.200 1.00 1.41 H new ATOM 0 HD11 LEU A 52 -2.800 -1.772 1.946 1.00 2.20 H new ATOM 0 HD12 LEU A 52 -3.801 -1.924 0.482 1.00 2.20 H new ATOM 0 HD13 LEU A 52 -4.575 -1.718 2.071 1.00 2.20 H new ATOM 0 HD21 LEU A 52 -2.756 -3.659 3.626 1.00 1.90 H new ATOM 0 HD22 LEU A 52 -4.531 -3.601 3.736 1.00 1.90 H new ATOM 0 HD23 LEU A 52 -3.714 -5.127 3.325 1.00 1.90 H new ATOM 836 N GLY A 53 -7.173 -6.482 0.055 1.00 1.26 N ATOM 837 CA GLY A 53 -8.588 -6.686 -0.195 1.00 1.29 C ATOM 838 C GLY A 53 -9.330 -5.348 -0.242 1.00 1.17 C ATOM 839 O GLY A 53 -10.385 -5.203 0.370 1.00 1.47 O ATOM 0 H GLY A 53 -6.590 -6.622 -0.771 1.00 1.26 H new ATOM 0 HA2 GLY A 53 -8.723 -7.215 -1.138 1.00 1.29 H new ATOM 0 HA3 GLY A 53 -9.013 -7.315 0.587 1.00 1.29 H new ATOM 843 N VAL A 54 -8.781 -4.372 -0.973 1.00 0.82 N ATOM 844 CA VAL A 54 -9.444 -3.113 -1.307 1.00 0.73 C ATOM 845 C VAL A 54 -9.397 -2.921 -2.822 1.00 0.65 C ATOM 846 O VAL A 54 -8.687 -3.641 -3.518 1.00 0.66 O ATOM 847 CB VAL A 54 -8.796 -1.921 -0.579 1.00 0.69 C ATOM 848 CG1 VAL A 54 -8.848 -2.091 0.939 1.00 0.88 C ATOM 849 CG2 VAL A 54 -7.346 -1.700 -1.022 1.00 0.74 C ATOM 0 H VAL A 54 -7.839 -4.440 -1.357 1.00 0.82 H new ATOM 0 HA VAL A 54 -10.481 -3.157 -0.974 1.00 0.73 H new ATOM 0 HB VAL A 54 -9.379 -1.042 -0.853 1.00 0.69 H new ATOM 0 HG11 VAL A 54 -8.381 -1.230 1.418 1.00 0.88 H new ATOM 0 HG12 VAL A 54 -9.887 -2.167 1.261 1.00 0.88 H new ATOM 0 HG13 VAL A 54 -8.313 -2.998 1.222 1.00 0.88 H new ATOM 0 HG21 VAL A 54 -6.927 -0.850 -0.484 1.00 0.74 H new ATOM 0 HG22 VAL A 54 -6.759 -2.592 -0.804 1.00 0.74 H new ATOM 0 HG23 VAL A 54 -7.319 -1.501 -2.093 1.00 0.74 H new ATOM 859 N SER A 55 -10.150 -1.950 -3.337 1.00 0.65 N ATOM 860 CA SER A 55 -10.220 -1.631 -4.748 1.00 0.64 C ATOM 861 C SER A 55 -9.091 -0.671 -5.150 1.00 0.53 C ATOM 862 O SER A 55 -8.740 0.245 -4.409 1.00 0.51 O ATOM 863 CB SER A 55 -11.608 -1.023 -4.988 1.00 0.72 C ATOM 864 OG SER A 55 -11.948 -0.182 -3.895 1.00 0.72 O ATOM 0 H SER A 55 -10.742 -1.351 -2.761 1.00 0.65 H new ATOM 0 HA SER A 55 -10.086 -2.520 -5.365 1.00 0.64 H new ATOM 0 HB2 SER A 55 -11.612 -0.452 -5.916 1.00 0.72 H new ATOM 0 HB3 SER A 55 -12.350 -1.814 -5.098 1.00 0.72 H new ATOM 0 HG SER A 55 -12.834 0.209 -4.046 1.00 0.72 H new ATOM 870 N VAL A 56 -8.551 -0.840 -6.358 1.00 0.52 N ATOM 871 CA VAL A 56 -7.608 0.097 -6.961 1.00 0.50 C ATOM 872 C VAL A 56 -8.173 1.523 -6.948 1.00 0.49 C ATOM 873 O VAL A 56 -7.457 2.462 -6.604 1.00 0.49 O ATOM 874 CB VAL A 56 -7.243 -0.421 -8.361 1.00 0.55 C ATOM 875 CG1 VAL A 56 -6.753 0.687 -9.293 1.00 0.66 C ATOM 876 CG2 VAL A 56 -6.167 -1.510 -8.239 1.00 0.69 C ATOM 0 H VAL A 56 -8.761 -1.643 -6.951 1.00 0.52 H new ATOM 0 HA VAL A 56 -6.687 0.155 -6.381 1.00 0.50 H new ATOM 0 HB VAL A 56 -8.152 -0.830 -8.802 1.00 0.55 H new ATOM 0 HG11 VAL A 56 -6.510 0.262 -10.267 1.00 0.66 H new ATOM 0 HG12 VAL A 56 -7.535 1.437 -9.409 1.00 0.66 H new ATOM 0 HG13 VAL A 56 -5.864 1.153 -8.868 1.00 0.66 H new ATOM 0 HG21 VAL A 56 -5.908 -1.878 -9.232 1.00 0.69 H new ATOM 0 HG22 VAL A 56 -5.279 -1.093 -7.763 1.00 0.69 H new ATOM 0 HG23 VAL A 56 -6.549 -2.333 -7.635 1.00 0.69 H new ATOM 886 N ASP A 57 -9.466 1.682 -7.254 1.00 0.52 N ATOM 887 CA ASP A 57 -10.180 2.938 -7.044 1.00 0.54 C ATOM 888 C ASP A 57 -9.873 3.522 -5.663 1.00 0.48 C ATOM 889 O ASP A 57 -9.479 4.678 -5.552 1.00 0.58 O ATOM 890 CB ASP A 57 -11.689 2.719 -7.190 1.00 0.65 C ATOM 891 CG ASP A 57 -12.435 3.954 -6.701 1.00 2.35 C ATOM 892 OD1 ASP A 57 -12.424 4.952 -7.451 1.00 3.74 O ATOM 893 OD2 ASP A 57 -12.945 3.878 -5.563 1.00 3.37 O ATOM 0 H ASP A 57 -10.043 0.942 -7.654 1.00 0.52 H new ATOM 0 HA ASP A 57 -9.843 3.647 -7.800 1.00 0.54 H new ATOM 0 HB2 ASP A 57 -11.939 2.520 -8.232 1.00 0.65 H new ATOM 0 HB3 ASP A 57 -11.997 1.845 -6.616 1.00 0.65 H new ATOM 898 N TRP A 58 -9.991 2.712 -4.608 1.00 0.42 N ATOM 899 CA TRP A 58 -9.714 3.174 -3.260 1.00 0.44 C ATOM 900 C TRP A 58 -8.237 3.526 -3.134 1.00 0.44 C ATOM 901 O TRP A 58 -7.879 4.537 -2.542 1.00 0.54 O ATOM 902 CB TRP A 58 -10.124 2.131 -2.220 1.00 0.53 C ATOM 903 CG TRP A 58 -10.012 2.602 -0.806 1.00 0.57 C ATOM 904 CD1 TRP A 58 -10.878 3.446 -0.213 1.00 0.65 C ATOM 905 CD2 TRP A 58 -8.973 2.338 0.183 1.00 0.56 C ATOM 906 NE1 TRP A 58 -10.483 3.694 1.081 1.00 0.70 N ATOM 907 CE2 TRP A 58 -9.333 2.996 1.399 1.00 0.66 C ATOM 908 CE3 TRP A 58 -7.742 1.647 0.165 1.00 0.54 C ATOM 909 CZ2 TRP A 58 -8.551 2.896 2.559 1.00 0.74 C ATOM 910 CZ3 TRP A 58 -6.922 1.596 1.308 1.00 0.62 C ATOM 911 CH2 TRP A 58 -7.366 2.142 2.523 1.00 0.73 C ATOM 0 H TRP A 58 -10.277 1.735 -4.669 1.00 0.42 H new ATOM 0 HA TRP A 58 -10.307 4.068 -3.067 1.00 0.44 H new ATOM 0 HB2 TRP A 58 -11.154 1.829 -2.411 1.00 0.53 H new ATOM 0 HB3 TRP A 58 -9.503 1.244 -2.346 1.00 0.53 H new ATOM 0 HD1 TRP A 58 -11.754 3.866 -0.684 1.00 0.65 H new ATOM 0 HE1 TRP A 58 -10.976 4.314 1.724 1.00 0.70 H new ATOM 0 HE3 TRP A 58 -7.425 1.150 -0.740 1.00 0.54 H new ATOM 0 HZ2 TRP A 58 -8.856 3.392 3.468 1.00 0.74 H new ATOM 0 HZ3 TRP A 58 -5.947 1.135 1.250 1.00 0.62 H new ATOM 0 HH2 TRP A 58 -6.798 1.983 3.428 1.00 0.73 H new ATOM 922 N LEU A 59 -7.351 2.715 -3.698 1.00 0.44 N ATOM 923 CA LEU A 59 -5.940 3.054 -3.685 1.00 0.53 C ATOM 924 C LEU A 59 -5.609 4.347 -4.449 1.00 0.65 C ATOM 925 O LEU A 59 -4.579 4.948 -4.139 1.00 0.88 O ATOM 926 CB LEU A 59 -5.103 1.867 -4.165 1.00 0.55 C ATOM 927 CG LEU A 59 -4.678 0.878 -3.069 1.00 0.67 C ATOM 928 CD1 LEU A 59 -3.669 -0.080 -3.697 1.00 0.76 C ATOM 929 CD2 LEU A 59 -4.019 1.529 -1.846 1.00 0.83 C ATOM 0 H LEU A 59 -7.581 1.836 -4.161 1.00 0.44 H new ATOM 0 HA LEU A 59 -5.675 3.267 -2.649 1.00 0.53 H new ATOM 0 HB2 LEU A 59 -5.671 1.325 -4.920 1.00 0.55 H new ATOM 0 HB3 LEU A 59 -4.207 2.249 -4.654 1.00 0.55 H new ATOM 0 HG LEU A 59 -5.582 0.389 -2.705 1.00 0.67 H new ATOM 0 HD11 LEU A 59 -3.340 -0.802 -2.950 1.00 0.76 H new ATOM 0 HD12 LEU A 59 -4.136 -0.606 -4.529 1.00 0.76 H new ATOM 0 HD13 LEU A 59 -2.810 0.484 -4.060 1.00 0.76 H new ATOM 0 HD21 LEU A 59 -3.751 0.758 -1.123 1.00 0.83 H new ATOM 0 HD22 LEU A 59 -3.121 2.062 -2.157 1.00 0.83 H new ATOM 0 HD23 LEU A 59 -4.716 2.230 -1.387 1.00 0.83 H new ATOM 941 N LEU A 60 -6.445 4.804 -5.391 1.00 0.65 N ATOM 942 CA LEU A 60 -6.258 6.079 -6.094 1.00 0.78 C ATOM 943 C LEU A 60 -6.969 7.246 -5.385 1.00 0.87 C ATOM 944 O LEU A 60 -6.325 8.242 -5.065 1.00 1.01 O ATOM 945 CB LEU A 60 -6.692 5.952 -7.561 1.00 0.80 C ATOM 946 CG LEU A 60 -5.791 5.006 -8.377 1.00 0.88 C ATOM 947 CD1 LEU A 60 -6.395 4.811 -9.771 1.00 1.55 C ATOM 948 CD2 LEU A 60 -4.357 5.542 -8.518 1.00 1.20 C ATOM 0 H LEU A 60 -7.277 4.294 -5.689 1.00 0.65 H new ATOM 0 HA LEU A 60 -5.194 6.315 -6.074 1.00 0.78 H new ATOM 0 HB2 LEU A 60 -7.719 5.589 -7.600 1.00 0.80 H new ATOM 0 HB3 LEU A 60 -6.685 6.939 -8.023 1.00 0.80 H new ATOM 0 HG LEU A 60 -5.738 4.058 -7.841 1.00 0.88 H new ATOM 0 HD11 LEU A 60 -5.760 4.142 -10.352 1.00 1.55 H new ATOM 0 HD12 LEU A 60 -7.391 4.377 -9.679 1.00 1.55 H new ATOM 0 HD13 LEU A 60 -6.464 5.775 -10.276 1.00 1.55 H new ATOM 0 HD21 LEU A 60 -3.762 4.839 -9.101 1.00 1.20 H new ATOM 0 HD22 LEU A 60 -4.377 6.507 -9.024 1.00 1.20 H new ATOM 0 HD23 LEU A 60 -3.914 5.660 -7.529 1.00 1.20 H new ATOM 960 N ASN A 61 -8.264 7.111 -5.081 1.00 0.81 N ATOM 961 CA ASN A 61 -9.048 8.114 -4.356 1.00 0.90 C ATOM 962 C ASN A 61 -8.816 8.032 -2.849 1.00 0.93 C ATOM 963 O ASN A 61 -8.375 9.005 -2.244 1.00 1.73 O ATOM 964 CB ASN A 61 -10.550 7.984 -4.655 1.00 1.66 C ATOM 965 CG ASN A 61 -10.968 8.902 -5.796 1.00 1.87 C ATOM 966 OD1 ASN A 61 -11.469 9.998 -5.565 1.00 2.70 O ATOM 967 ND2 ASN A 61 -10.748 8.482 -7.037 1.00 1.92 N ATOM 0 H ASN A 61 -8.806 6.286 -5.337 1.00 0.81 H new ATOM 0 HA ASN A 61 -8.705 9.087 -4.708 1.00 0.90 H new ATOM 0 HB2 ASN A 61 -10.784 6.951 -4.912 1.00 1.66 H new ATOM 0 HB3 ASN A 61 -11.124 8.227 -3.761 1.00 1.66 H new ATOM 0 HD21 ASN A 61 -10.997 9.076 -7.828 1.00 1.92 H new ATOM 0 HD22 ASN A 61 -10.330 7.566 -7.199 1.00 1.92 H new ATOM 974 N GLY A 62 -9.102 6.888 -2.230 1.00 0.76 N ATOM 975 CA GLY A 62 -8.954 6.706 -0.792 1.00 1.46 C ATOM 976 C GLY A 62 -10.273 6.628 -0.045 1.00 1.22 C ATOM 977 O GLY A 62 -10.276 6.464 1.175 1.00 2.29 O ATOM 0 H GLY A 62 -9.444 6.059 -2.716 1.00 0.76 H new ATOM 0 HA2 GLY A 62 -8.388 5.793 -0.607 1.00 1.46 H new ATOM 0 HA3 GLY A 62 -8.367 7.532 -0.389 1.00 1.46 H new