USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=13 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= -0.0549 K(o=0.27,f=-0.8) USER MOD Set 1.2: A 39 THR OG1 : rot 148:sc= 0.323 USER MOD Set 2.1: A 26 THR OG1 : rot 120:sc= 0.73 USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 30 SER OG : rot 162:sc= 0.534 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -107:sc= 0.951 (180deg=-0.792) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -119:sc= 0.417 (180deg=-1.66) USER MOD Single : A 12 GLN : amide:sc= -0.282 K(o=-0.28,f=-0.98) USER MOD Single : A 16 ASN : amide:sc= -1.27 K(o=-1.3,f=-10!) USER MOD Single : A 17 GLN : amide:sc= 0.515 K(o=0.51,f=-1.3) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -114:sc= 1 (180deg=-0.294) USER MOD Single : A 28 GLN : amide:sc= -0.0813 K(o=-0.081,f=-4.3!) USER MOD Single : A 29 GLN : amide:sc= -0.593 X(o=-0.59,f=-0.41) USER MOD Single : A 36 ASN : amide:sc= -0.647 X(o=-0.65,f=-0.2) USER MOD Single : A 38 LYS NZ :NH3+ -155:sc= 1.3 (180deg=1.15) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -81:sc= 0.349 USER MOD Single : A 55 SER OG : rot 180:sc= 0.119 USER MOD Single : A 61 ASN : amide:sc= -1.02 K(o=-1,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.400 9.173 1.378 1.00 1.03 N ATOM 13 CA ILE A 2 -1.946 7.890 0.848 1.00 0.95 C ATOM 14 C ILE A 2 -1.401 7.011 1.984 1.00 0.78 C ATOM 15 O ILE A 2 -1.902 5.907 2.214 1.00 0.75 O ATOM 16 CB ILE A 2 -0.951 8.098 -0.304 1.00 1.26 C ATOM 17 CG1 ILE A 2 -1.539 8.970 -1.435 1.00 2.27 C ATOM 18 CG2 ILE A 2 -0.493 6.743 -0.859 1.00 2.18 C ATOM 19 CD1 ILE A 2 -2.767 8.411 -2.155 1.00 2.75 C ATOM 0 HA ILE A 2 -2.790 7.351 0.418 1.00 0.95 H new ATOM 0 HB ILE A 2 -0.092 8.632 0.101 1.00 1.26 H new ATOM 0 HG12 ILE A 2 -1.801 9.942 -1.016 1.00 2.27 H new ATOM 0 HG13 ILE A 2 -0.758 9.142 -2.175 1.00 2.27 H new ATOM 0 HG21 ILE A 2 0.212 6.903 -1.675 1.00 2.18 H new ATOM 0 HG22 ILE A 2 -0.008 6.171 -0.068 1.00 2.18 H new ATOM 0 HG23 ILE A 2 -1.357 6.191 -1.229 1.00 2.18 H new ATOM 0 HD11 ILE A 2 -3.087 9.112 -2.926 1.00 2.75 H new ATOM 0 HD12 ILE A 2 -2.516 7.455 -2.615 1.00 2.75 H new ATOM 0 HD13 ILE A 2 -3.575 8.267 -1.438 1.00 2.75 H new ATOM 31 N SER A 3 -0.432 7.545 2.733 1.00 0.77 N ATOM 32 CA SER A 3 0.086 6.970 3.965 1.00 0.77 C ATOM 33 C SER A 3 -1.049 6.557 4.888 1.00 0.70 C ATOM 34 O SER A 3 -0.980 5.504 5.504 1.00 0.77 O ATOM 35 CB SER A 3 0.952 8.011 4.682 1.00 0.98 C ATOM 36 OG SER A 3 0.305 9.272 4.588 1.00 2.13 O ATOM 0 H SER A 3 0.026 8.422 2.484 1.00 0.77 H new ATOM 0 HA SER A 3 0.676 6.089 3.714 1.00 0.77 H new ATOM 0 HB2 SER A 3 1.092 7.733 5.727 1.00 0.98 H new ATOM 0 HB3 SER A 3 1.942 8.058 4.229 1.00 0.98 H new ATOM 0 HG SER A 3 0.845 9.951 5.044 1.00 2.13 H new ATOM 42 N SER A 4 -2.090 7.385 4.996 1.00 0.74 N ATOM 43 CA SER A 4 -3.244 7.062 5.819 1.00 0.87 C ATOM 44 C SER A 4 -3.830 5.719 5.396 1.00 0.68 C ATOM 45 O SER A 4 -4.049 4.884 6.261 1.00 0.64 O ATOM 46 CB SER A 4 -4.303 8.172 5.795 1.00 1.20 C ATOM 47 OG SER A 4 -4.427 8.811 7.045 1.00 1.78 O ATOM 0 H SER A 4 -2.152 8.285 4.520 1.00 0.74 H new ATOM 0 HA SER A 4 -2.906 6.984 6.852 1.00 0.87 H new ATOM 0 HB2 SER A 4 -4.039 8.908 5.036 1.00 1.20 H new ATOM 0 HB3 SER A 4 -5.265 7.749 5.507 1.00 1.20 H new ATOM 0 HG SER A 4 -5.109 9.512 6.988 1.00 1.78 H new ATOM 53 N ARG A 5 -4.077 5.481 4.102 1.00 0.69 N ATOM 54 CA ARG A 5 -4.605 4.179 3.702 1.00 0.76 C ATOM 55 C ARG A 5 -3.633 3.072 4.083 1.00 0.61 C ATOM 56 O ARG A 5 -4.021 2.123 4.761 1.00 0.63 O ATOM 57 CB ARG A 5 -4.872 4.059 2.200 1.00 1.10 C ATOM 58 CG ARG A 5 -5.957 4.996 1.668 1.00 1.44 C ATOM 59 CD ARG A 5 -5.344 6.294 1.162 1.00 1.43 C ATOM 60 NE ARG A 5 -5.696 6.564 -0.242 1.00 1.11 N ATOM 61 CZ ARG A 5 -5.029 6.124 -1.315 1.00 2.34 C ATOM 62 NH1 ARG A 5 -4.003 5.276 -1.205 1.00 4.05 N ATOM 63 NH2 ARG A 5 -5.378 6.564 -2.517 1.00 2.48 N ATOM 0 H ARG A 5 -3.926 6.146 3.343 1.00 0.69 H new ATOM 0 HA ARG A 5 -5.555 4.081 4.228 1.00 0.76 H new ATOM 0 HB2 ARG A 5 -3.944 4.257 1.663 1.00 1.10 H new ATOM 0 HB3 ARG A 5 -5.157 3.031 1.976 1.00 1.10 H new ATOM 0 HG2 ARG A 5 -6.504 4.507 0.862 1.00 1.44 H new ATOM 0 HG3 ARG A 5 -6.678 5.211 2.457 1.00 1.44 H new ATOM 0 HD2 ARG A 5 -5.683 7.121 1.786 1.00 1.43 H new ATOM 0 HD3 ARG A 5 -4.260 6.244 1.260 1.00 1.43 H new ATOM 0 HE ARG A 5 -6.522 7.138 -0.412 1.00 1.11 H new ATOM 0 HH11 ARG A 5 -3.710 4.947 -0.285 1.00 4.05 H new ATOM 0 HH12 ARG A 5 -3.513 4.957 -2.041 1.00 4.05 H new ATOM 0 HH21 ARG A 5 -6.146 7.229 -2.614 1.00 2.48 H new ATOM 0 HH22 ARG A 5 -4.879 6.238 -3.344 1.00 2.48 H new ATOM 77 N VAL A 6 -2.389 3.179 3.602 1.00 0.62 N ATOM 78 CA VAL A 6 -1.407 2.118 3.772 1.00 0.76 C ATOM 79 C VAL A 6 -1.286 1.798 5.260 1.00 0.65 C ATOM 80 O VAL A 6 -1.467 0.657 5.674 1.00 0.68 O ATOM 81 CB VAL A 6 -0.056 2.508 3.145 1.00 1.00 C ATOM 82 CG1 VAL A 6 0.984 1.399 3.361 1.00 1.13 C ATOM 83 CG2 VAL A 6 -0.184 2.746 1.635 1.00 1.22 C ATOM 0 H VAL A 6 -2.045 3.993 3.093 1.00 0.62 H new ATOM 0 HA VAL A 6 -1.735 1.220 3.248 1.00 0.76 H new ATOM 0 HB VAL A 6 0.262 3.428 3.635 1.00 1.00 H new ATOM 0 HG11 VAL A 6 1.931 1.695 2.910 1.00 1.13 H new ATOM 0 HG12 VAL A 6 1.126 1.236 4.429 1.00 1.13 H new ATOM 0 HG13 VAL A 6 0.634 0.477 2.897 1.00 1.13 H new ATOM 0 HG21 VAL A 6 0.789 3.019 1.226 1.00 1.22 H new ATOM 0 HG22 VAL A 6 -0.538 1.835 1.152 1.00 1.22 H new ATOM 0 HG23 VAL A 6 -0.894 3.553 1.453 1.00 1.22 H new ATOM 93 N LYS A 7 -1.016 2.824 6.064 1.00 0.62 N ATOM 94 CA LYS A 7 -0.817 2.710 7.491 1.00 0.71 C ATOM 95 C LYS A 7 -2.103 2.236 8.176 1.00 0.61 C ATOM 96 O LYS A 7 -2.061 1.222 8.858 1.00 0.63 O ATOM 97 CB LYS A 7 -0.284 4.038 8.044 1.00 0.84 C ATOM 98 CG LYS A 7 0.383 3.854 9.409 1.00 1.09 C ATOM 99 CD LYS A 7 1.076 5.157 9.843 1.00 1.56 C ATOM 100 CE LYS A 7 2.504 4.900 10.345 1.00 1.95 C ATOM 101 NZ LYS A 7 3.478 4.729 9.235 1.00 3.23 N ATOM 0 H LYS A 7 -0.929 3.781 5.722 1.00 0.62 H new ATOM 0 HA LYS A 7 -0.065 1.951 7.706 1.00 0.71 H new ATOM 0 HB2 LYS A 7 0.434 4.463 7.342 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -1.104 4.751 8.132 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -0.363 3.566 10.150 1.00 1.09 H new ATOM 0 HG3 LYS A 7 1.112 3.045 9.359 1.00 1.09 H new ATOM 0 HD2 LYS A 7 1.105 5.851 9.003 1.00 1.56 H new ATOM 0 HD3 LYS A 7 0.493 5.634 10.631 1.00 1.56 H new ATOM 0 HE2 LYS A 7 2.819 5.732 10.975 1.00 1.95 H new ATOM 0 HE3 LYS A 7 2.510 4.007 10.970 1.00 1.95 H new ATOM 0 HZ1 LYS A 7 3.751 3.728 9.164 1.00 3.23 H new ATOM 0 HZ2 LYS A 7 3.043 5.034 8.341 1.00 3.23 H new ATOM 0 HZ3 LYS A 7 4.323 5.306 9.423 1.00 3.23 H new ATOM 115 N SER A 8 -3.237 2.924 8.003 1.00 0.55 N ATOM 116 CA SER A 8 -4.517 2.547 8.612 1.00 0.59 C ATOM 117 C SER A 8 -4.820 1.073 8.347 1.00 0.49 C ATOM 118 O SER A 8 -5.042 0.290 9.272 1.00 0.47 O ATOM 119 CB SER A 8 -5.659 3.423 8.071 1.00 0.65 C ATOM 120 OG SER A 8 -6.901 3.062 8.643 1.00 2.08 O ATOM 0 H SER A 8 -3.292 3.766 7.431 1.00 0.55 H new ATOM 0 HA SER A 8 -4.439 2.705 9.688 1.00 0.59 H new ATOM 0 HB2 SER A 8 -5.449 4.471 8.285 1.00 0.65 H new ATOM 0 HB3 SER A 8 -5.713 3.324 6.987 1.00 0.65 H new ATOM 0 HG SER A 8 -7.607 3.637 8.281 1.00 2.08 H new ATOM 126 N LYS A 9 -4.797 0.678 7.072 1.00 0.45 N ATOM 127 CA LYS A 9 -5.082 -0.696 6.722 1.00 0.42 C ATOM 128 C LYS A 9 -4.033 -1.612 7.356 1.00 0.40 C ATOM 129 O LYS A 9 -4.364 -2.659 7.902 1.00 0.42 O ATOM 130 CB LYS A 9 -5.129 -0.859 5.203 1.00 0.49 C ATOM 131 CG LYS A 9 -5.895 -2.135 4.839 1.00 0.83 C ATOM 132 CD LYS A 9 -7.393 -1.886 4.647 1.00 1.07 C ATOM 133 CE LYS A 9 -8.097 -3.249 4.521 1.00 1.06 C ATOM 134 NZ LYS A 9 -9.524 -3.147 4.156 1.00 1.76 N ATOM 0 H LYS A 9 -4.586 1.288 6.282 1.00 0.45 H new ATOM 0 HA LYS A 9 -6.061 -0.977 7.110 1.00 0.42 H new ATOM 0 HB2 LYS A 9 -5.612 0.007 4.750 1.00 0.49 H new ATOM 0 HB3 LYS A 9 -4.117 -0.905 4.802 1.00 0.49 H new ATOM 0 HG2 LYS A 9 -5.480 -2.555 3.923 1.00 0.83 H new ATOM 0 HG3 LYS A 9 -5.751 -2.877 5.624 1.00 0.83 H new ATOM 0 HD2 LYS A 9 -7.796 -1.327 5.491 1.00 1.07 H new ATOM 0 HD3 LYS A 9 -7.567 -1.285 3.754 1.00 1.07 H new ATOM 0 HE2 LYS A 9 -7.581 -3.847 3.770 1.00 1.06 H new ATOM 0 HE3 LYS A 9 -8.010 -3.782 5.468 1.00 1.06 H new ATOM 0 HZ1 LYS A 9 -10.106 -3.565 4.910 1.00 1.76 H new ATOM 0 HZ2 LYS A 9 -9.781 -2.146 4.035 1.00 1.76 H new ATOM 0 HZ3 LYS A 9 -9.692 -3.658 3.266 1.00 1.76 H new ATOM 148 N ARG A 10 -2.762 -1.215 7.303 1.00 0.42 N ATOM 149 CA ARG A 10 -1.685 -1.933 7.958 1.00 0.49 C ATOM 150 C ARG A 10 -1.935 -2.091 9.465 1.00 0.54 C ATOM 151 O ARG A 10 -1.563 -3.122 10.027 1.00 0.68 O ATOM 152 CB ARG A 10 -0.351 -1.251 7.633 1.00 0.45 C ATOM 153 CG ARG A 10 0.808 -1.966 8.301 1.00 1.24 C ATOM 154 CD ARG A 10 2.153 -1.643 7.638 1.00 1.29 C ATOM 155 NE ARG A 10 2.793 -0.380 8.047 1.00 1.68 N ATOM 156 CZ ARG A 10 3.298 -0.107 9.261 1.00 3.60 C ATOM 157 NH1 ARG A 10 3.090 -0.925 10.303 1.00 5.37 N ATOM 158 NH2 ARG A 10 4.048 0.991 9.407 1.00 3.84 N ATOM 0 H ARG A 10 -2.456 -0.382 6.801 1.00 0.42 H new ATOM 0 HA ARG A 10 -1.642 -2.951 7.571 1.00 0.49 H new ATOM 0 HB2 ARG A 10 -0.200 -1.238 6.554 1.00 0.45 H new ATOM 0 HB3 ARG A 10 -0.380 -0.213 7.964 1.00 0.45 H new ATOM 0 HG2 ARG A 10 0.848 -1.684 9.353 1.00 1.24 H new ATOM 0 HG3 ARG A 10 0.637 -3.042 8.265 1.00 1.24 H new ATOM 0 HD2 ARG A 10 2.843 -2.460 7.847 1.00 1.29 H new ATOM 0 HD3 ARG A 10 2.006 -1.619 6.558 1.00 1.29 H new ATOM 0 HE ARG A 10 2.858 0.355 7.343 1.00 1.68 H new ATOM 0 HH11 ARG A 10 2.539 -1.775 10.182 1.00 5.37 H new ATOM 0 HH12 ARG A 10 3.483 -0.698 11.216 1.00 5.37 H new ATOM 0 HH21 ARG A 10 4.224 1.598 8.607 1.00 3.84 H new ATOM 0 HH22 ARG A 10 4.443 1.221 10.319 1.00 3.84 H new ATOM 172 N ILE A 11 -2.567 -1.108 10.119 1.00 0.57 N ATOM 173 CA ILE A 11 -2.956 -1.203 11.518 1.00 0.64 C ATOM 174 C ILE A 11 -4.053 -2.254 11.659 1.00 0.56 C ATOM 175 O ILE A 11 -3.907 -3.170 12.460 1.00 0.59 O ATOM 176 CB ILE A 11 -3.380 0.149 12.120 1.00 0.78 C ATOM 177 CG1 ILE A 11 -2.297 1.237 12.023 1.00 1.10 C ATOM 178 CG2 ILE A 11 -3.780 -0.044 13.593 1.00 0.93 C ATOM 179 CD1 ILE A 11 -0.842 0.766 12.125 1.00 1.13 C ATOM 0 H ILE A 11 -2.821 -0.222 9.683 1.00 0.57 H new ATOM 0 HA ILE A 11 -2.082 -1.509 12.093 1.00 0.64 H new ATOM 0 HB ILE A 11 -4.226 0.498 11.528 1.00 0.78 H new ATOM 0 HG12 ILE A 11 -2.421 1.758 11.074 1.00 1.10 H new ATOM 0 HG13 ILE A 11 -2.475 1.967 12.813 1.00 1.10 H new ATOM 0 HG21 ILE A 11 -4.080 0.914 14.017 1.00 0.93 H new ATOM 0 HG22 ILE A 11 -4.613 -0.745 13.655 1.00 0.93 H new ATOM 0 HG23 ILE A 11 -2.931 -0.439 14.152 1.00 0.93 H new ATOM 0 HD11 ILE A 11 -0.175 1.624 12.043 1.00 1.13 H new ATOM 0 HD12 ILE A 11 -0.685 0.275 13.086 1.00 1.13 H new ATOM 0 HD13 ILE A 11 -0.630 0.063 11.319 1.00 1.13 H new ATOM 191 N GLN A 12 -5.142 -2.144 10.886 1.00 0.52 N ATOM 192 CA GLN A 12 -6.231 -3.121 10.993 1.00 0.55 C ATOM 193 C GLN A 12 -5.738 -4.553 10.718 1.00 0.50 C ATOM 194 O GLN A 12 -6.180 -5.499 11.362 1.00 0.59 O ATOM 195 CB GLN A 12 -7.483 -2.718 10.183 1.00 0.69 C ATOM 196 CG GLN A 12 -7.537 -3.240 8.741 1.00 2.06 C ATOM 197 CD GLN A 12 -8.854 -2.890 8.053 1.00 2.45 C ATOM 198 OE1 GLN A 12 -9.010 -1.809 7.496 1.00 3.03 O ATOM 199 NE2 GLN A 12 -9.805 -3.817 8.029 1.00 3.28 N ATOM 0 H GLN A 12 -5.290 -1.407 10.196 1.00 0.52 H new ATOM 0 HA GLN A 12 -6.568 -3.116 12.030 1.00 0.55 H new ATOM 0 HB2 GLN A 12 -8.366 -3.075 10.713 1.00 0.69 H new ATOM 0 HB3 GLN A 12 -7.543 -1.630 10.159 1.00 0.69 H new ATOM 0 HG2 GLN A 12 -6.708 -2.819 8.172 1.00 2.06 H new ATOM 0 HG3 GLN A 12 -7.405 -4.322 8.742 1.00 2.06 H new ATOM 0 HE21 GLN A 12 -9.658 -4.711 8.498 1.00 3.28 H new ATOM 0 HE22 GLN A 12 -10.682 -3.635 7.542 1.00 3.28 H new ATOM 208 N LEU A 13 -4.817 -4.709 9.760 1.00 0.44 N ATOM 209 CA LEU A 13 -4.125 -5.967 9.474 1.00 0.53 C ATOM 210 C LEU A 13 -3.165 -6.337 10.611 1.00 0.58 C ATOM 211 O LEU A 13 -2.975 -7.515 10.897 1.00 0.73 O ATOM 212 CB LEU A 13 -3.357 -5.838 8.143 1.00 0.58 C ATOM 213 CG LEU A 13 -4.075 -6.356 6.882 1.00 0.74 C ATOM 214 CD1 LEU A 13 -3.794 -7.844 6.611 1.00 1.80 C ATOM 215 CD2 LEU A 13 -5.588 -6.108 6.882 1.00 1.51 C ATOM 0 H LEU A 13 -4.527 -3.945 9.149 1.00 0.44 H new ATOM 0 HA LEU A 13 -4.864 -6.763 9.390 1.00 0.53 H new ATOM 0 HB2 LEU A 13 -3.114 -4.786 7.990 1.00 0.58 H new ATOM 0 HB3 LEU A 13 -2.412 -6.372 8.241 1.00 0.58 H new ATOM 0 HG LEU A 13 -3.649 -5.764 6.072 1.00 0.74 H new ATOM 0 HD11 LEU A 13 -4.324 -8.156 5.711 1.00 1.80 H new ATOM 0 HD12 LEU A 13 -2.723 -7.992 6.471 1.00 1.80 H new ATOM 0 HD13 LEU A 13 -4.135 -8.439 7.458 1.00 1.80 H new ATOM 0 HD21 LEU A 13 -6.021 -6.501 5.962 1.00 1.51 H new ATOM 0 HD22 LEU A 13 -6.039 -6.609 7.738 1.00 1.51 H new ATOM 0 HD23 LEU A 13 -5.781 -5.037 6.946 1.00 1.51 H new ATOM 227 N GLY A 14 -2.529 -5.341 11.227 1.00 0.55 N ATOM 228 CA GLY A 14 -1.577 -5.519 12.309 1.00 0.69 C ATOM 229 C GLY A 14 -0.234 -6.003 11.774 1.00 0.67 C ATOM 230 O GLY A 14 0.354 -6.921 12.341 1.00 0.68 O ATOM 0 H GLY A 14 -2.670 -4.363 10.976 1.00 0.55 H new ATOM 0 HA2 GLY A 14 -1.444 -4.577 12.841 1.00 0.69 H new ATOM 0 HA3 GLY A 14 -1.968 -6.239 13.029 1.00 0.69 H new ATOM 234 N LEU A 15 0.257 -5.389 10.690 1.00 0.71 N ATOM 235 CA LEU A 15 1.495 -5.809 10.032 1.00 0.65 C ATOM 236 C LEU A 15 2.487 -4.644 9.927 1.00 0.65 C ATOM 237 O LEU A 15 2.197 -3.510 10.322 1.00 0.84 O ATOM 238 CB LEU A 15 1.169 -6.418 8.657 1.00 0.64 C ATOM 239 CG LEU A 15 0.334 -7.711 8.722 1.00 0.71 C ATOM 240 CD1 LEU A 15 0.114 -8.223 7.297 1.00 0.79 C ATOM 241 CD2 LEU A 15 1.024 -8.817 9.535 1.00 0.94 C ATOM 0 H LEU A 15 -0.194 -4.589 10.247 1.00 0.71 H new ATOM 0 HA LEU A 15 1.979 -6.576 10.636 1.00 0.65 H new ATOM 0 HB2 LEU A 15 0.630 -5.680 8.064 1.00 0.64 H new ATOM 0 HB3 LEU A 15 2.102 -6.627 8.134 1.00 0.64 H new ATOM 0 HG LEU A 15 -0.608 -7.472 9.216 1.00 0.71 H new ATOM 0 HD11 LEU A 15 -0.476 -9.139 7.327 1.00 0.79 H new ATOM 0 HD12 LEU A 15 -0.417 -7.468 6.717 1.00 0.79 H new ATOM 0 HD13 LEU A 15 1.078 -8.427 6.831 1.00 0.79 H new ATOM 0 HD21 LEU A 15 0.393 -9.706 9.549 1.00 0.94 H new ATOM 0 HD22 LEU A 15 1.983 -9.060 9.078 1.00 0.94 H new ATOM 0 HD23 LEU A 15 1.186 -8.471 10.556 1.00 0.94 H new ATOM 253 N ASN A 16 3.676 -4.917 9.382 1.00 0.54 N ATOM 254 CA ASN A 16 4.701 -3.919 9.090 1.00 0.56 C ATOM 255 C ASN A 16 4.855 -3.750 7.580 1.00 0.45 C ATOM 256 O ASN A 16 4.309 -4.510 6.780 1.00 0.40 O ATOM 257 CB ASN A 16 6.043 -4.257 9.741 1.00 0.61 C ATOM 258 CG ASN A 16 6.672 -5.443 9.042 1.00 0.63 C ATOM 259 OD1 ASN A 16 7.454 -5.286 8.116 1.00 1.50 O ATOM 260 ND2 ASN A 16 6.248 -6.630 9.432 1.00 1.32 N ATOM 0 H ASN A 16 3.956 -5.864 9.126 1.00 0.54 H new ATOM 0 HA ASN A 16 4.372 -2.974 9.522 1.00 0.56 H new ATOM 0 HB2 ASN A 16 6.710 -3.397 9.687 1.00 0.61 H new ATOM 0 HB3 ASN A 16 5.898 -4.482 10.798 1.00 0.61 H new ATOM 0 HD21 ASN A 16 6.574 -7.470 8.954 1.00 1.32 H new ATOM 0 HD22 ASN A 16 5.595 -6.707 10.211 1.00 1.32 H new ATOM 267 N GLN A 17 5.562 -2.690 7.210 1.00 0.44 N ATOM 268 CA GLN A 17 5.754 -2.310 5.821 1.00 0.38 C ATOM 269 C GLN A 17 6.476 -3.428 5.055 1.00 0.38 C ATOM 270 O GLN A 17 6.137 -3.683 3.907 1.00 0.37 O ATOM 271 CB GLN A 17 6.528 -0.989 5.729 1.00 0.44 C ATOM 272 CG GLN A 17 5.701 0.297 5.641 1.00 0.70 C ATOM 273 CD GLN A 17 6.566 1.437 5.087 1.00 1.21 C ATOM 274 OE1 GLN A 17 7.360 1.250 4.171 1.00 2.83 O ATOM 275 NE2 GLN A 17 6.446 2.623 5.660 1.00 0.64 N ATOM 0 H GLN A 17 6.021 -2.066 7.873 1.00 0.44 H new ATOM 0 HA GLN A 17 4.777 -2.161 5.361 1.00 0.38 H new ATOM 0 HB2 GLN A 17 7.177 -0.915 6.602 1.00 0.44 H new ATOM 0 HB3 GLN A 17 7.175 -1.036 4.853 1.00 0.44 H new ATOM 0 HG2 GLN A 17 4.835 0.140 4.997 1.00 0.70 H new ATOM 0 HG3 GLN A 17 5.321 0.563 6.627 1.00 0.70 H new ATOM 0 HE21 GLN A 17 5.779 2.757 6.420 1.00 0.64 H new ATOM 0 HE22 GLN A 17 7.020 3.404 5.342 1.00 0.64 H new ATOM 284 N ALA A 18 7.443 -4.108 5.678 1.00 0.47 N ATOM 285 CA ALA A 18 8.243 -5.148 5.035 1.00 0.57 C ATOM 286 C ALA A 18 7.389 -6.392 4.769 1.00 0.49 C ATOM 287 O ALA A 18 7.427 -6.951 3.676 1.00 0.45 O ATOM 288 CB ALA A 18 9.470 -5.471 5.892 1.00 0.81 C ATOM 0 H ALA A 18 7.693 -3.948 6.654 1.00 0.47 H new ATOM 0 HA ALA A 18 8.597 -4.785 4.070 1.00 0.57 H new ATOM 0 HB1 ALA A 18 10.060 -6.247 5.405 1.00 0.81 H new ATOM 0 HB2 ALA A 18 10.078 -4.574 6.010 1.00 0.81 H new ATOM 0 HB3 ALA A 18 9.147 -5.822 6.872 1.00 0.81 H new ATOM 294 N GLU A 19 6.533 -6.741 5.733 1.00 0.51 N ATOM 295 CA GLU A 19 5.424 -7.670 5.526 1.00 0.52 C ATOM 296 C GLU A 19 4.599 -7.263 4.306 1.00 0.52 C ATOM 297 O GLU A 19 4.457 -8.037 3.356 1.00 0.59 O ATOM 298 CB GLU A 19 4.534 -7.717 6.777 1.00 0.67 C ATOM 299 CG GLU A 19 4.790 -8.992 7.587 1.00 0.60 C ATOM 300 CD GLU A 19 4.173 -10.225 6.932 1.00 1.99 C ATOM 301 OE1 GLU A 19 3.312 -10.034 6.040 1.00 3.30 O ATOM 302 OE2 GLU A 19 4.556 -11.332 7.357 1.00 2.81 O ATOM 0 H GLU A 19 6.592 -6.383 6.686 1.00 0.51 H new ATOM 0 HA GLU A 19 5.835 -8.663 5.346 1.00 0.52 H new ATOM 0 HB2 GLU A 19 4.728 -6.843 7.398 1.00 0.67 H new ATOM 0 HB3 GLU A 19 3.485 -7.673 6.483 1.00 0.67 H new ATOM 0 HG2 GLU A 19 5.864 -9.141 7.698 1.00 0.60 H new ATOM 0 HG3 GLU A 19 4.380 -8.872 8.590 1.00 0.60 H new ATOM 309 N LEU A 20 4.091 -6.033 4.301 1.00 0.50 N ATOM 310 CA LEU A 20 3.332 -5.524 3.167 1.00 0.56 C ATOM 311 C LEU A 20 4.138 -5.670 1.857 1.00 0.50 C ATOM 312 O LEU A 20 3.607 -6.111 0.839 1.00 0.56 O ATOM 313 CB LEU A 20 2.833 -4.101 3.478 1.00 0.65 C ATOM 314 CG LEU A 20 1.404 -3.836 2.975 1.00 0.75 C ATOM 315 CD1 LEU A 20 0.868 -2.541 3.591 1.00 2.13 C ATOM 316 CD2 LEU A 20 1.357 -3.744 1.451 1.00 1.21 C ATOM 0 H LEU A 20 4.193 -5.372 5.071 1.00 0.50 H new ATOM 0 HA LEU A 20 2.436 -6.123 3.002 1.00 0.56 H new ATOM 0 HB2 LEU A 20 2.868 -3.938 4.555 1.00 0.65 H new ATOM 0 HB3 LEU A 20 3.511 -3.378 3.024 1.00 0.65 H new ATOM 0 HG LEU A 20 0.778 -4.674 3.281 1.00 0.75 H new ATOM 0 HD11 LEU A 20 -0.145 -2.359 3.231 1.00 2.13 H new ATOM 0 HD12 LEU A 20 0.856 -2.632 4.677 1.00 2.13 H new ATOM 0 HD13 LEU A 20 1.510 -1.709 3.304 1.00 2.13 H new ATOM 0 HD21 LEU A 20 0.333 -3.556 1.129 1.00 1.21 H new ATOM 0 HD22 LEU A 20 1.998 -2.929 1.116 1.00 1.21 H new ATOM 0 HD23 LEU A 20 1.707 -4.682 1.019 1.00 1.21 H new ATOM 328 N ALA A 21 5.440 -5.379 1.884 1.00 0.43 N ATOM 329 CA ALA A 21 6.327 -5.557 0.740 1.00 0.42 C ATOM 330 C ALA A 21 6.376 -7.015 0.284 1.00 0.34 C ATOM 331 O ALA A 21 6.303 -7.292 -0.913 1.00 0.38 O ATOM 332 CB ALA A 21 7.733 -5.037 1.052 1.00 0.49 C ATOM 0 H ALA A 21 5.910 -5.010 2.711 1.00 0.43 H new ATOM 0 HA ALA A 21 5.919 -4.970 -0.083 1.00 0.42 H new ATOM 0 HB1 ALA A 21 8.375 -5.181 0.183 1.00 0.49 H new ATOM 0 HB2 ALA A 21 7.683 -3.975 1.294 1.00 0.49 H new ATOM 0 HB3 ALA A 21 8.143 -5.584 1.901 1.00 0.49 H new ATOM 338 N GLN A 22 6.504 -7.948 1.232 1.00 0.31 N ATOM 339 CA GLN A 22 6.578 -9.366 0.955 1.00 0.34 C ATOM 340 C GLN A 22 5.306 -9.816 0.242 1.00 0.35 C ATOM 341 O GLN A 22 5.389 -10.337 -0.868 1.00 0.45 O ATOM 342 CB GLN A 22 6.889 -10.130 2.254 1.00 0.55 C ATOM 343 CG GLN A 22 6.258 -11.522 2.297 1.00 2.16 C ATOM 344 CD GLN A 22 6.979 -12.444 3.273 1.00 2.25 C ATOM 345 OE1 GLN A 22 6.975 -12.219 4.476 1.00 2.60 O ATOM 346 NE2 GLN A 22 7.622 -13.490 2.761 1.00 3.37 N ATOM 0 H GLN A 22 6.559 -7.725 2.226 1.00 0.31 H new ATOM 0 HA GLN A 22 7.397 -9.593 0.273 1.00 0.34 H new ATOM 0 HB2 GLN A 22 7.969 -10.224 2.363 1.00 0.55 H new ATOM 0 HB3 GLN A 22 6.532 -9.549 3.104 1.00 0.55 H new ATOM 0 HG2 GLN A 22 5.210 -11.437 2.585 1.00 2.16 H new ATOM 0 HG3 GLN A 22 6.280 -11.961 1.300 1.00 2.16 H new ATOM 0 HE21 GLN A 22 7.609 -13.654 1.754 1.00 3.37 H new ATOM 0 HE22 GLN A 22 8.128 -14.128 3.375 1.00 3.37 H new ATOM 355 N LYS A 23 4.132 -9.619 0.848 1.00 0.35 N ATOM 356 CA LYS A 23 2.886 -10.056 0.212 1.00 0.48 C ATOM 357 C LYS A 23 2.666 -9.375 -1.149 1.00 0.50 C ATOM 358 O LYS A 23 2.102 -9.987 -2.050 1.00 0.62 O ATOM 359 CB LYS A 23 1.664 -9.924 1.137 1.00 0.68 C ATOM 360 CG LYS A 23 1.752 -8.727 2.089 1.00 1.61 C ATOM 361 CD LYS A 23 0.395 -8.097 2.408 1.00 2.56 C ATOM 362 CE LYS A 23 0.081 -8.062 3.902 1.00 3.01 C ATOM 363 NZ LYS A 23 -1.087 -7.193 4.148 1.00 4.38 N ATOM 0 H LYS A 23 4.018 -9.171 1.757 1.00 0.35 H new ATOM 0 HA LYS A 23 2.999 -11.123 0.018 1.00 0.48 H new ATOM 0 HB2 LYS A 23 0.765 -9.830 0.528 1.00 0.68 H new ATOM 0 HB3 LYS A 23 1.559 -10.838 1.722 1.00 0.68 H new ATOM 0 HG2 LYS A 23 2.222 -9.047 3.019 1.00 1.61 H new ATOM 0 HG3 LYS A 23 2.400 -7.970 1.648 1.00 1.61 H new ATOM 0 HD2 LYS A 23 0.373 -7.080 2.015 1.00 2.56 H new ATOM 0 HD3 LYS A 23 -0.387 -8.655 1.893 1.00 2.56 H new ATOM 0 HE2 LYS A 23 -0.122 -9.070 4.264 1.00 3.01 H new ATOM 0 HE3 LYS A 23 0.944 -7.692 4.456 1.00 3.01 H new ATOM 0 HZ1 LYS A 23 -0.790 -6.359 4.694 1.00 4.38 H new ATOM 0 HZ2 LYS A 23 -1.489 -6.886 3.239 1.00 4.38 H new ATOM 0 HZ3 LYS A 23 -1.805 -7.721 4.684 1.00 4.38 H new ATOM 377 N VAL A 24 3.117 -8.127 -1.316 1.00 0.42 N ATOM 378 CA VAL A 24 3.073 -7.443 -2.608 1.00 0.45 C ATOM 379 C VAL A 24 4.116 -8.004 -3.587 1.00 0.48 C ATOM 380 O VAL A 24 3.992 -7.806 -4.792 1.00 0.67 O ATOM 381 CB VAL A 24 3.267 -5.938 -2.376 1.00 0.40 C ATOM 382 CG1 VAL A 24 3.395 -5.123 -3.671 1.00 0.45 C ATOM 383 CG2 VAL A 24 2.073 -5.374 -1.613 1.00 0.51 C ATOM 0 H VAL A 24 3.520 -7.568 -0.564 1.00 0.42 H new ATOM 0 HA VAL A 24 2.101 -7.615 -3.070 1.00 0.45 H new ATOM 0 HB VAL A 24 4.199 -5.848 -1.818 1.00 0.40 H new ATOM 0 HG11 VAL A 24 3.529 -4.069 -3.426 1.00 0.45 H new ATOM 0 HG12 VAL A 24 4.255 -5.476 -4.240 1.00 0.45 H new ATOM 0 HG13 VAL A 24 2.491 -5.244 -4.268 1.00 0.45 H new ATOM 0 HG21 VAL A 24 2.216 -4.306 -1.451 1.00 0.51 H new ATOM 0 HG22 VAL A 24 1.163 -5.535 -2.191 1.00 0.51 H new ATOM 0 HG23 VAL A 24 1.985 -5.878 -0.651 1.00 0.51 H new ATOM 393 N GLY A 25 5.163 -8.668 -3.091 1.00 0.42 N ATOM 394 CA GLY A 25 6.263 -9.138 -3.916 1.00 0.48 C ATOM 395 C GLY A 25 7.079 -7.955 -4.433 1.00 0.46 C ATOM 396 O GLY A 25 7.394 -7.878 -5.619 1.00 0.58 O ATOM 0 H GLY A 25 5.266 -8.892 -2.101 1.00 0.42 H new ATOM 0 HA2 GLY A 25 6.902 -9.804 -3.337 1.00 0.48 H new ATOM 0 HA3 GLY A 25 5.876 -9.717 -4.755 1.00 0.48 H new ATOM 400 N THR A 26 7.428 -7.031 -3.536 1.00 0.40 N ATOM 401 CA THR A 26 8.261 -5.874 -3.841 1.00 0.44 C ATOM 402 C THR A 26 9.258 -5.665 -2.701 1.00 0.55 C ATOM 403 O THR A 26 9.552 -6.590 -1.946 1.00 0.67 O ATOM 404 CB THR A 26 7.366 -4.653 -4.128 1.00 0.42 C ATOM 405 OG1 THR A 26 8.090 -3.557 -4.659 1.00 0.66 O ATOM 406 CG2 THR A 26 6.593 -4.176 -2.898 1.00 0.34 C ATOM 0 H THR A 26 7.133 -7.070 -2.560 1.00 0.40 H new ATOM 0 HA THR A 26 8.849 -6.033 -4.745 1.00 0.44 H new ATOM 0 HB THR A 26 6.655 -5.008 -4.874 1.00 0.42 H new ATOM 0 HG1 THR A 26 7.736 -3.329 -5.544 1.00 0.66 H new ATOM 0 HG21 THR A 26 5.981 -3.314 -3.164 1.00 0.34 H new ATOM 0 HG22 THR A 26 5.951 -4.980 -2.538 1.00 0.34 H new ATOM 0 HG23 THR A 26 7.295 -3.894 -2.114 1.00 0.34 H new ATOM 414 N THR A 27 9.780 -4.447 -2.586 1.00 0.62 N ATOM 415 CA THR A 27 10.777 -4.075 -1.591 1.00 0.73 C ATOM 416 C THR A 27 10.208 -3.016 -0.649 1.00 0.59 C ATOM 417 O THR A 27 9.308 -2.269 -1.031 1.00 0.45 O ATOM 418 CB THR A 27 12.037 -3.567 -2.303 1.00 0.90 C ATOM 419 OG1 THR A 27 11.713 -2.518 -3.191 1.00 0.97 O ATOM 420 CG2 THR A 27 12.723 -4.695 -3.081 1.00 1.27 C ATOM 0 H THR A 27 9.514 -3.675 -3.197 1.00 0.62 H new ATOM 0 HA THR A 27 11.043 -4.945 -0.991 1.00 0.73 H new ATOM 0 HB THR A 27 12.722 -3.199 -1.539 1.00 0.90 H new ATOM 0 HG1 THR A 27 12.527 -2.203 -3.636 1.00 0.97 H new ATOM 0 HG21 THR A 27 13.613 -4.307 -3.576 1.00 1.27 H new ATOM 0 HG22 THR A 27 13.008 -5.490 -2.393 1.00 1.27 H new ATOM 0 HG23 THR A 27 12.036 -5.091 -3.829 1.00 1.27 H new ATOM 428 N GLN A 28 10.748 -2.935 0.574 1.00 0.81 N ATOM 429 CA GLN A 28 10.399 -1.913 1.556 1.00 0.85 C ATOM 430 C GLN A 28 10.295 -0.546 0.881 1.00 0.69 C ATOM 431 O GLN A 28 9.317 0.163 1.077 1.00 0.55 O ATOM 432 CB GLN A 28 11.460 -1.894 2.668 1.00 1.34 C ATOM 433 CG GLN A 28 11.217 -0.836 3.760 1.00 1.50 C ATOM 434 CD GLN A 28 10.105 -1.213 4.734 1.00 1.11 C ATOM 435 OE1 GLN A 28 9.380 -2.178 4.527 1.00 2.56 O ATOM 436 NE2 GLN A 28 9.981 -0.472 5.831 1.00 1.55 N ATOM 0 H GLN A 28 11.452 -3.592 0.910 1.00 0.81 H new ATOM 0 HA GLN A 28 9.429 -2.146 1.996 1.00 0.85 H new ATOM 0 HB2 GLN A 28 11.498 -2.878 3.135 1.00 1.34 H new ATOM 0 HB3 GLN A 28 12.437 -1.717 2.218 1.00 1.34 H new ATOM 0 HG2 GLN A 28 12.141 -0.682 4.317 1.00 1.50 H new ATOM 0 HG3 GLN A 28 10.968 0.114 3.286 1.00 1.50 H new ATOM 0 HE21 GLN A 28 10.598 0.327 5.979 1.00 1.55 H new ATOM 0 HE22 GLN A 28 9.269 -0.702 6.524 1.00 1.55 H new ATOM 445 N GLN A 29 11.289 -0.190 0.064 1.00 0.86 N ATOM 446 CA GLN A 29 11.358 1.111 -0.586 1.00 0.91 C ATOM 447 C GLN A 29 10.103 1.411 -1.419 1.00 0.80 C ATOM 448 O GLN A 29 9.651 2.556 -1.468 1.00 0.90 O ATOM 449 CB GLN A 29 12.637 1.198 -1.434 1.00 1.16 C ATOM 450 CG GLN A 29 13.283 2.587 -1.336 1.00 2.25 C ATOM 451 CD GLN A 29 13.859 2.823 0.061 1.00 3.04 C ATOM 452 OE1 GLN A 29 14.820 2.165 0.445 1.00 3.75 O ATOM 453 NE2 GLN A 29 13.282 3.725 0.846 1.00 3.90 N ATOM 0 H GLN A 29 12.071 -0.804 -0.163 1.00 0.86 H new ATOM 0 HA GLN A 29 11.397 1.878 0.188 1.00 0.91 H new ATOM 0 HB2 GLN A 29 13.347 0.441 -1.102 1.00 1.16 H new ATOM 0 HB3 GLN A 29 12.400 0.978 -2.475 1.00 1.16 H new ATOM 0 HG2 GLN A 29 14.074 2.678 -2.080 1.00 2.25 H new ATOM 0 HG3 GLN A 29 12.542 3.354 -1.563 1.00 2.25 H new ATOM 0 HE21 GLN A 29 12.484 4.261 0.506 1.00 3.90 H new ATOM 0 HE22 GLN A 29 13.637 3.882 1.789 1.00 3.90 H new ATOM 462 N SER A 30 9.536 0.387 -2.066 1.00 0.68 N ATOM 463 CA SER A 30 8.286 0.510 -2.803 1.00 0.71 C ATOM 464 C SER A 30 7.114 0.795 -1.858 1.00 0.67 C ATOM 465 O SER A 30 6.189 1.523 -2.218 1.00 0.96 O ATOM 466 CB SER A 30 8.017 -0.759 -3.611 1.00 0.73 C ATOM 467 OG SER A 30 8.917 -0.857 -4.700 1.00 1.10 O ATOM 0 H SER A 30 9.937 -0.551 -2.090 1.00 0.68 H new ATOM 0 HA SER A 30 8.381 1.352 -3.489 1.00 0.71 H new ATOM 0 HB2 SER A 30 8.118 -1.634 -2.969 1.00 0.73 H new ATOM 0 HB3 SER A 30 6.991 -0.751 -3.980 1.00 0.73 H new ATOM 0 HG SER A 30 8.931 -1.779 -5.031 1.00 1.10 H new ATOM 473 N ILE A 31 7.138 0.229 -0.652 1.00 0.50 N ATOM 474 CA ILE A 31 6.093 0.481 0.326 1.00 0.56 C ATOM 475 C ILE A 31 6.277 1.867 0.935 1.00 0.54 C ATOM 476 O ILE A 31 5.297 2.578 1.100 1.00 0.84 O ATOM 477 CB ILE A 31 6.051 -0.623 1.386 1.00 0.63 C ATOM 478 CG1 ILE A 31 5.995 -2.019 0.752 1.00 0.99 C ATOM 479 CG2 ILE A 31 4.847 -0.433 2.321 1.00 0.82 C ATOM 480 CD1 ILE A 31 4.898 -2.200 -0.307 1.00 0.75 C ATOM 0 H ILE A 31 7.871 -0.405 -0.334 1.00 0.50 H new ATOM 0 HA ILE A 31 5.124 0.464 -0.173 1.00 0.56 H new ATOM 0 HB ILE A 31 6.972 -0.547 1.963 1.00 0.63 H new ATOM 0 HG12 ILE A 31 6.961 -2.235 0.295 1.00 0.99 H new ATOM 0 HG13 ILE A 31 5.844 -2.756 1.541 1.00 0.99 H new ATOM 0 HG21 ILE A 31 4.836 -1.228 3.066 1.00 0.82 H new ATOM 0 HG22 ILE A 31 4.924 0.532 2.821 1.00 0.82 H new ATOM 0 HG23 ILE A 31 3.926 -0.468 1.740 1.00 0.82 H new ATOM 0 HD11 ILE A 31 4.935 -3.216 -0.699 1.00 0.75 H new ATOM 0 HD12 ILE A 31 3.923 -2.021 0.145 1.00 0.75 H new ATOM 0 HD13 ILE A 31 5.057 -1.492 -1.120 1.00 0.75 H new ATOM 492 N GLU A 32 7.512 2.270 1.245 1.00 0.43 N ATOM 493 CA GLU A 32 7.818 3.604 1.748 1.00 0.50 C ATOM 494 C GLU A 32 7.338 4.657 0.758 1.00 0.74 C ATOM 495 O GLU A 32 6.546 5.530 1.118 1.00 0.92 O ATOM 496 CB GLU A 32 9.320 3.748 2.013 1.00 0.74 C ATOM 497 CG GLU A 32 9.724 5.212 2.247 1.00 1.14 C ATOM 498 CD GLU A 32 11.191 5.305 2.614 1.00 2.00 C ATOM 499 OE1 GLU A 32 11.545 4.790 3.696 1.00 2.34 O ATOM 500 OE2 GLU A 32 11.942 5.829 1.761 1.00 3.45 O ATOM 0 H GLU A 32 8.332 1.671 1.152 1.00 0.43 H new ATOM 0 HA GLU A 32 7.295 3.753 2.693 1.00 0.50 H new ATOM 0 HB2 GLU A 32 9.593 3.153 2.884 1.00 0.74 H new ATOM 0 HB3 GLU A 32 9.878 3.349 1.166 1.00 0.74 H new ATOM 0 HG2 GLU A 32 9.530 5.797 1.348 1.00 1.14 H new ATOM 0 HG3 GLU A 32 9.116 5.640 3.044 1.00 1.14 H new ATOM 507 N GLN A 33 7.814 4.577 -0.494 1.00 0.85 N ATOM 508 CA GLN A 33 7.409 5.544 -1.501 1.00 1.13 C ATOM 509 C GLN A 33 5.894 5.585 -1.584 1.00 1.20 C ATOM 510 O GLN A 33 5.313 6.653 -1.737 1.00 1.47 O ATOM 511 CB GLN A 33 8.042 5.274 -2.869 1.00 1.35 C ATOM 512 CG GLN A 33 7.543 4.006 -3.548 1.00 2.24 C ATOM 513 CD GLN A 33 8.323 3.681 -4.816 1.00 2.46 C ATOM 514 OE1 GLN A 33 7.751 3.612 -5.899 1.00 3.74 O ATOM 515 NE2 GLN A 33 9.626 3.468 -4.688 1.00 2.16 N ATOM 0 H GLN A 33 8.467 3.864 -0.820 1.00 0.85 H new ATOM 0 HA GLN A 33 7.777 6.523 -1.194 1.00 1.13 H new ATOM 0 HB2 GLN A 33 7.845 6.124 -3.522 1.00 1.35 H new ATOM 0 HB3 GLN A 33 9.123 5.207 -2.750 1.00 1.35 H new ATOM 0 HG2 GLN A 33 7.620 3.170 -2.853 1.00 2.24 H new ATOM 0 HG3 GLN A 33 6.487 4.120 -3.793 1.00 2.24 H new ATOM 0 HE21 GLN A 33 10.066 3.535 -3.770 1.00 2.16 H new ATOM 0 HE22 GLN A 33 10.188 3.238 -5.507 1.00 2.16 H new ATOM 524 N LEU A 34 5.255 4.423 -1.482 1.00 1.08 N ATOM 525 CA LEU A 34 3.807 4.377 -1.434 1.00 1.36 C ATOM 526 C LEU A 34 3.230 5.057 -0.179 1.00 1.41 C ATOM 527 O LEU A 34 2.361 5.908 -0.346 1.00 1.63 O ATOM 528 CB LEU A 34 3.276 2.965 -1.691 1.00 1.34 C ATOM 529 CG LEU A 34 1.765 2.985 -1.977 1.00 1.59 C ATOM 530 CD1 LEU A 34 1.406 3.923 -3.139 1.00 1.62 C ATOM 531 CD2 LEU A 34 1.281 1.569 -2.290 1.00 2.01 C ATOM 0 H LEU A 34 5.715 3.514 -1.432 1.00 1.08 H new ATOM 0 HA LEU A 34 3.434 4.982 -2.261 1.00 1.36 H new ATOM 0 HB2 LEU A 34 3.803 2.523 -2.536 1.00 1.34 H new ATOM 0 HB3 LEU A 34 3.477 2.334 -0.825 1.00 1.34 H new ATOM 0 HG LEU A 34 1.267 3.363 -1.084 1.00 1.59 H new ATOM 0 HD11 LEU A 34 0.329 3.903 -3.303 1.00 1.62 H new ATOM 0 HD12 LEU A 34 1.717 4.939 -2.896 1.00 1.62 H new ATOM 0 HD13 LEU A 34 1.917 3.593 -4.044 1.00 1.62 H new ATOM 0 HD21 LEU A 34 0.210 1.587 -2.492 1.00 2.01 H new ATOM 0 HD22 LEU A 34 1.809 1.189 -3.165 1.00 2.01 H new ATOM 0 HD23 LEU A 34 1.478 0.920 -1.437 1.00 2.01 H new ATOM 543 N GLU A 35 3.727 4.787 1.042 1.00 1.21 N ATOM 544 CA GLU A 35 3.302 5.492 2.257 1.00 1.22 C ATOM 545 C GLU A 35 3.397 7.001 1.989 1.00 1.31 C ATOM 546 O GLU A 35 2.374 7.683 1.995 1.00 1.58 O ATOM 547 CB GLU A 35 4.040 5.071 3.575 1.00 1.02 C ATOM 548 CG GLU A 35 3.288 4.036 4.468 1.00 1.39 C ATOM 549 CD GLU A 35 3.644 3.982 5.977 1.00 2.38 C ATOM 550 OE1 GLU A 35 3.536 5.020 6.671 1.00 3.62 O ATOM 551 OE2 GLU A 35 3.947 2.884 6.512 1.00 3.07 O ATOM 0 H GLU A 35 4.435 4.072 1.210 1.00 1.21 H new ATOM 0 HA GLU A 35 2.272 5.199 2.460 1.00 1.22 H new ATOM 0 HB2 GLU A 35 5.012 4.656 3.309 1.00 1.02 H new ATOM 0 HB3 GLU A 35 4.227 5.967 4.167 1.00 1.02 H new ATOM 0 HG2 GLU A 35 2.220 4.236 4.384 1.00 1.39 H new ATOM 0 HG3 GLU A 35 3.461 3.045 4.048 1.00 1.39 H new ATOM 558 N ASN A 36 4.573 7.535 1.660 1.00 1.25 N ATOM 559 CA ASN A 36 4.721 8.976 1.437 1.00 1.48 C ATOM 560 C ASN A 36 4.481 9.378 -0.020 1.00 1.30 C ATOM 561 O ASN A 36 5.080 10.353 -0.472 1.00 1.23 O ATOM 562 CB ASN A 36 6.062 9.489 1.985 1.00 1.84 C ATOM 563 CG ASN A 36 7.278 8.815 1.361 1.00 1.65 C ATOM 564 OD1 ASN A 36 8.086 8.218 2.060 1.00 2.72 O ATOM 565 ND2 ASN A 36 7.440 8.905 0.048 1.00 2.44 N ATOM 0 H ASN A 36 5.432 6.998 1.542 1.00 1.25 H new ATOM 0 HA ASN A 36 3.933 9.471 2.005 1.00 1.48 H new ATOM 0 HB2 ASN A 36 6.126 10.564 1.815 1.00 1.84 H new ATOM 0 HB3 ASN A 36 6.086 9.335 3.064 1.00 1.84 H new ATOM 0 HD21 ASN A 36 8.249 8.472 -0.397 1.00 2.44 H new ATOM 0 HD22 ASN A 36 6.755 9.407 -0.517 1.00 2.44 H new ATOM 572 N GLY A 37 3.633 8.640 -0.747 1.00 1.41 N ATOM 573 CA GLY A 37 3.173 8.934 -2.107 1.00 1.60 C ATOM 574 C GLY A 37 4.215 9.614 -3.003 1.00 1.04 C ATOM 575 O GLY A 37 3.921 10.608 -3.662 1.00 1.16 O ATOM 0 H GLY A 37 3.229 7.777 -0.382 1.00 1.41 H new ATOM 0 HA2 GLY A 37 2.860 8.003 -2.579 1.00 1.60 H new ATOM 0 HA3 GLY A 37 2.292 9.573 -2.048 1.00 1.60 H new ATOM 579 N LYS A 38 5.437 9.075 -3.046 1.00 1.26 N ATOM 580 CA LYS A 38 6.541 9.654 -3.813 1.00 2.06 C ATOM 581 C LYS A 38 6.364 9.429 -5.314 1.00 1.99 C ATOM 582 O LYS A 38 6.925 10.183 -6.112 1.00 2.52 O ATOM 583 CB LYS A 38 7.888 9.075 -3.345 1.00 2.86 C ATOM 584 CG LYS A 38 8.761 10.062 -2.558 1.00 3.17 C ATOM 585 CD LYS A 38 9.728 10.918 -3.396 1.00 3.41 C ATOM 586 CE LYS A 38 9.088 12.141 -4.081 1.00 4.11 C ATOM 587 NZ LYS A 38 8.851 11.942 -5.527 1.00 5.07 N ATOM 0 H LYS A 38 5.688 8.221 -2.547 1.00 1.26 H new ATOM 0 HA LYS A 38 6.535 10.729 -3.633 1.00 2.06 H new ATOM 0 HB2 LYS A 38 7.698 8.201 -2.723 1.00 2.86 H new ATOM 0 HB3 LYS A 38 8.445 8.731 -4.217 1.00 2.86 H new ATOM 0 HG2 LYS A 38 8.106 10.730 -1.998 1.00 3.17 H new ATOM 0 HG3 LYS A 38 9.343 9.500 -1.828 1.00 3.17 H new ATOM 0 HD2 LYS A 38 10.536 11.263 -2.751 1.00 3.41 H new ATOM 0 HD3 LYS A 38 10.179 10.286 -4.161 1.00 3.41 H new ATOM 0 HE2 LYS A 38 8.141 12.368 -3.592 1.00 4.11 H new ATOM 0 HE3 LYS A 38 9.735 13.007 -3.941 1.00 4.11 H new ATOM 0 HZ1 LYS A 38 8.832 12.865 -6.006 1.00 5.07 H new ATOM 0 HZ2 LYS A 38 9.614 11.360 -5.927 1.00 5.07 H new ATOM 0 HZ3 LYS A 38 7.940 11.461 -5.666 1.00 5.07 H new ATOM 601 N THR A 39 5.645 8.375 -5.692 1.00 1.65 N ATOM 602 CA THR A 39 5.370 8.017 -7.071 1.00 1.70 C ATOM 603 C THR A 39 3.928 8.390 -7.397 1.00 1.70 C ATOM 604 O THR A 39 3.062 8.331 -6.529 1.00 1.64 O ATOM 605 CB THR A 39 5.642 6.513 -7.240 1.00 1.65 C ATOM 606 OG1 THR A 39 7.036 6.324 -7.141 1.00 2.76 O ATOM 607 CG2 THR A 39 5.186 5.948 -8.587 1.00 1.85 C ATOM 0 H THR A 39 5.227 7.730 -5.022 1.00 1.65 H new ATOM 0 HA THR A 39 6.013 8.557 -7.766 1.00 1.70 H new ATOM 0 HB THR A 39 5.076 5.990 -6.469 1.00 1.65 H new ATOM 0 HG1 THR A 39 7.220 5.449 -6.739 1.00 2.76 H new ATOM 0 HG21 THR A 39 5.412 4.883 -8.630 1.00 1.85 H new ATOM 0 HG22 THR A 39 4.112 6.096 -8.699 1.00 1.85 H new ATOM 0 HG23 THR A 39 5.709 6.463 -9.393 1.00 1.85 H new ATOM 615 N LYS A 40 3.666 8.711 -8.667 1.00 1.89 N ATOM 616 CA LYS A 40 2.328 9.024 -9.137 1.00 2.01 C ATOM 617 C LYS A 40 1.436 7.772 -9.169 1.00 1.69 C ATOM 618 O LYS A 40 0.319 7.807 -8.660 1.00 1.77 O ATOM 619 CB LYS A 40 2.400 9.791 -10.472 1.00 2.37 C ATOM 620 CG LYS A 40 2.848 8.951 -11.679 1.00 3.12 C ATOM 621 CD LYS A 40 3.303 9.851 -12.835 1.00 3.88 C ATOM 622 CE LYS A 40 3.427 9.031 -14.131 1.00 5.44 C ATOM 623 NZ LYS A 40 4.307 9.677 -15.131 1.00 6.22 N ATOM 0 H LYS A 40 4.381 8.759 -9.393 1.00 1.89 H new ATOM 0 HA LYS A 40 1.840 9.693 -8.428 1.00 2.01 H new ATOM 0 HB2 LYS A 40 1.418 10.212 -10.686 1.00 2.37 H new ATOM 0 HB3 LYS A 40 3.087 10.629 -10.356 1.00 2.37 H new ATOM 0 HG2 LYS A 40 3.664 8.291 -11.385 1.00 3.12 H new ATOM 0 HG3 LYS A 40 2.027 8.315 -12.010 1.00 3.12 H new ATOM 0 HD2 LYS A 40 2.589 10.662 -12.976 1.00 3.88 H new ATOM 0 HD3 LYS A 40 4.262 10.309 -12.593 1.00 3.88 H new ATOM 0 HE2 LYS A 40 3.817 8.041 -13.894 1.00 5.44 H new ATOM 0 HE3 LYS A 40 2.436 8.888 -14.563 1.00 5.44 H new ATOM 0 HZ1 LYS A 40 4.356 9.084 -15.984 1.00 6.22 H new ATOM 0 HZ2 LYS A 40 3.923 10.611 -15.380 1.00 6.22 H new ATOM 0 HZ3 LYS A 40 5.261 9.790 -14.732 1.00 6.22 H new ATOM 637 N ARG A 41 1.874 6.690 -9.821 1.00 1.43 N ATOM 638 CA ARG A 41 1.028 5.524 -10.055 1.00 1.13 C ATOM 639 C ARG A 41 1.916 4.281 -10.101 1.00 0.88 C ATOM 640 O ARG A 41 2.538 4.061 -11.144 1.00 0.97 O ATOM 641 CB ARG A 41 0.242 5.726 -11.367 1.00 1.22 C ATOM 642 CG ARG A 41 -0.817 4.637 -11.606 1.00 1.14 C ATOM 643 CD ARG A 41 -0.366 3.419 -12.429 1.00 2.20 C ATOM 644 NE ARG A 41 -0.221 3.750 -13.854 1.00 2.92 N ATOM 645 CZ ARG A 41 0.922 4.003 -14.511 1.00 4.43 C ATOM 646 NH1 ARG A 41 2.096 4.038 -13.864 1.00 5.72 N ATOM 647 NH2 ARG A 41 0.872 4.230 -15.831 1.00 5.09 N ATOM 0 H ARG A 41 2.818 6.602 -10.197 1.00 1.43 H new ATOM 0 HA ARG A 41 0.302 5.394 -9.252 1.00 1.13 H new ATOM 0 HB2 ARG A 41 -0.245 6.701 -11.346 1.00 1.22 H new ATOM 0 HB3 ARG A 41 0.940 5.737 -12.204 1.00 1.22 H new ATOM 0 HG2 ARG A 41 -1.170 4.284 -10.637 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -1.670 5.093 -12.109 1.00 1.14 H new ATOM 0 HD2 ARG A 41 0.584 3.050 -12.042 1.00 2.20 H new ATOM 0 HD3 ARG A 41 -1.091 2.613 -12.314 1.00 2.20 H new ATOM 0 HE ARG A 41 -1.080 3.792 -14.402 1.00 2.92 H new ATOM 0 HH11 ARG A 41 2.129 3.871 -12.858 1.00 5.72 H new ATOM 0 HH12 ARG A 41 2.956 4.232 -14.378 1.00 5.72 H new ATOM 0 HH21 ARG A 41 -0.024 4.209 -16.319 1.00 5.09 H new ATOM 0 HH22 ARG A 41 1.730 4.424 -16.348 1.00 5.09 H new ATOM 661 N PRO A 42 2.009 3.482 -9.030 1.00 0.72 N ATOM 662 CA PRO A 42 2.909 2.347 -8.993 1.00 0.68 C ATOM 663 C PRO A 42 2.391 1.190 -9.849 1.00 0.59 C ATOM 664 O PRO A 42 1.197 1.070 -10.121 1.00 0.65 O ATOM 665 CB PRO A 42 3.007 1.953 -7.521 1.00 0.68 C ATOM 666 CG PRO A 42 1.705 2.453 -6.899 1.00 0.64 C ATOM 667 CD PRO A 42 1.262 3.615 -7.793 1.00 0.72 C ATOM 0 HA PRO A 42 3.886 2.599 -9.406 1.00 0.68 H new ATOM 0 HB2 PRO A 42 3.112 0.874 -7.406 1.00 0.68 H new ATOM 0 HB3 PRO A 42 3.875 2.411 -7.045 1.00 0.68 H new ATOM 0 HG2 PRO A 42 0.952 1.666 -6.873 1.00 0.64 H new ATOM 0 HG3 PRO A 42 1.859 2.782 -5.871 1.00 0.64 H new ATOM 0 HD2 PRO A 42 0.189 3.575 -7.980 1.00 0.72 H new ATOM 0 HD3 PRO A 42 1.467 4.573 -7.316 1.00 0.72 H new ATOM 675 N ARG A 43 3.313 0.316 -10.253 1.00 0.59 N ATOM 676 CA ARG A 43 3.002 -0.891 -11.008 1.00 0.59 C ATOM 677 C ARG A 43 2.223 -1.888 -10.150 1.00 0.52 C ATOM 678 O ARG A 43 1.349 -2.591 -10.648 1.00 0.55 O ATOM 679 CB ARG A 43 4.305 -1.485 -11.576 1.00 0.73 C ATOM 680 CG ARG A 43 5.271 -1.985 -10.482 1.00 2.13 C ATOM 681 CD ARG A 43 6.752 -1.654 -10.737 1.00 3.24 C ATOM 682 NE ARG A 43 7.593 -2.860 -10.824 1.00 4.05 N ATOM 683 CZ ARG A 43 7.800 -3.586 -11.935 1.00 4.19 C ATOM 684 NH1 ARG A 43 7.143 -3.278 -13.058 1.00 3.85 N ATOM 685 NH2 ARG A 43 8.660 -4.609 -11.915 1.00 5.39 N ATOM 0 H ARG A 43 4.308 0.431 -10.061 1.00 0.59 H new ATOM 0 HA ARG A 43 2.353 -0.643 -11.848 1.00 0.59 H new ATOM 0 HB2 ARG A 43 4.060 -2.313 -12.241 1.00 0.73 H new ATOM 0 HB3 ARG A 43 4.809 -0.730 -12.179 1.00 0.73 H new ATOM 0 HG2 ARG A 43 4.974 -1.551 -9.527 1.00 2.13 H new ATOM 0 HG3 ARG A 43 5.165 -3.066 -10.388 1.00 2.13 H new ATOM 0 HD2 ARG A 43 6.840 -1.086 -11.663 1.00 3.24 H new ATOM 0 HD3 ARG A 43 7.121 -1.015 -9.935 1.00 3.24 H new ATOM 0 HE ARG A 43 8.057 -3.170 -9.970 1.00 4.05 H new ATOM 0 HH11 ARG A 43 6.489 -2.495 -13.068 1.00 3.85 H new ATOM 0 HH12 ARG A 43 7.296 -3.826 -13.905 1.00 3.85 H new ATOM 0 HH21 ARG A 43 9.159 -4.839 -11.056 1.00 5.39 H new ATOM 0 HH22 ARG A 43 8.817 -5.160 -12.759 1.00 5.39 H new ATOM 699 N PHE A 44 2.522 -1.930 -8.850 1.00 0.48 N ATOM 700 CA PHE A 44 1.949 -2.881 -7.911 1.00 0.44 C ATOM 701 C PHE A 44 0.643 -2.361 -7.309 1.00 0.46 C ATOM 702 O PHE A 44 0.269 -2.777 -6.220 1.00 0.43 O ATOM 703 CB PHE A 44 3.002 -3.224 -6.838 1.00 0.44 C ATOM 704 CG PHE A 44 3.746 -2.032 -6.260 1.00 0.45 C ATOM 705 CD1 PHE A 44 3.129 -1.211 -5.297 1.00 1.74 C ATOM 706 CD2 PHE A 44 5.037 -1.711 -6.722 1.00 1.94 C ATOM 707 CE1 PHE A 44 3.785 -0.058 -4.832 1.00 1.69 C ATOM 708 CE2 PHE A 44 5.661 -0.521 -6.309 1.00 2.09 C ATOM 709 CZ PHE A 44 5.031 0.310 -5.366 1.00 0.82 C ATOM 0 H PHE A 44 3.185 -1.287 -8.417 1.00 0.48 H new ATOM 0 HA PHE A 44 1.684 -3.798 -8.438 1.00 0.44 H new ATOM 0 HB2 PHE A 44 2.509 -3.754 -6.023 1.00 0.44 H new ATOM 0 HB3 PHE A 44 3.729 -3.911 -7.271 1.00 0.44 H new ATOM 0 HD1 PHE A 44 2.152 -1.467 -4.916 1.00 1.74 H new ATOM 0 HD2 PHE A 44 5.549 -2.381 -7.396 1.00 1.94 H new ATOM 0 HE1 PHE A 44 3.330 0.547 -4.062 1.00 1.69 H new ATOM 0 HE2 PHE A 44 6.623 -0.245 -6.715 1.00 2.09 H new ATOM 0 HZ PHE A 44 5.504 1.229 -5.053 1.00 0.82 H new ATOM 719 N LEU A 45 -0.092 -1.493 -8.012 1.00 0.58 N ATOM 720 CA LEU A 45 -1.430 -1.103 -7.575 1.00 0.70 C ATOM 721 C LEU A 45 -2.343 -2.303 -7.282 1.00 0.64 C ATOM 722 O LEU A 45 -2.851 -2.400 -6.165 1.00 0.62 O ATOM 723 CB LEU A 45 -2.094 -0.164 -8.589 1.00 0.96 C ATOM 724 CG LEU A 45 -1.913 1.311 -8.226 1.00 1.14 C ATOM 725 CD1 LEU A 45 -2.450 2.145 -9.382 1.00 2.68 C ATOM 726 CD2 LEU A 45 -2.653 1.716 -6.939 1.00 1.29 C ATOM 0 H LEU A 45 0.217 -1.052 -8.878 1.00 0.58 H new ATOM 0 HA LEU A 45 -1.294 -0.570 -6.634 1.00 0.70 H new ATOM 0 HB2 LEU A 45 -1.673 -0.346 -9.578 1.00 0.96 H new ATOM 0 HB3 LEU A 45 -3.158 -0.392 -8.649 1.00 0.96 H new ATOM 0 HG LEU A 45 -0.851 1.482 -8.048 1.00 1.14 H new ATOM 0 HD11 LEU A 45 -2.334 3.204 -9.151 1.00 2.68 H new ATOM 0 HD12 LEU A 45 -1.895 1.909 -10.290 1.00 2.68 H new ATOM 0 HD13 LEU A 45 -3.506 1.920 -9.533 1.00 2.68 H new ATOM 0 HD21 LEU A 45 -2.483 2.774 -6.739 1.00 1.29 H new ATOM 0 HD22 LEU A 45 -3.721 1.537 -7.062 1.00 1.29 H new ATOM 0 HD23 LEU A 45 -2.280 1.124 -6.103 1.00 1.29 H new ATOM 738 N PRO A 46 -2.593 -3.204 -8.249 1.00 0.65 N ATOM 739 CA PRO A 46 -3.520 -4.302 -8.032 1.00 0.66 C ATOM 740 C PRO A 46 -2.981 -5.229 -6.946 1.00 0.56 C ATOM 741 O PRO A 46 -3.722 -5.642 -6.058 1.00 0.53 O ATOM 742 CB PRO A 46 -3.692 -4.990 -9.388 1.00 0.72 C ATOM 743 CG PRO A 46 -2.447 -4.602 -10.186 1.00 0.75 C ATOM 744 CD PRO A 46 -1.984 -3.282 -9.570 1.00 0.70 C ATOM 0 HA PRO A 46 -4.494 -3.968 -7.673 1.00 0.66 H new ATOM 0 HB2 PRO A 46 -3.768 -6.072 -9.276 1.00 0.72 H new ATOM 0 HB3 PRO A 46 -4.602 -4.657 -9.888 1.00 0.72 H new ATOM 0 HG2 PRO A 46 -1.674 -5.367 -10.110 1.00 0.75 H new ATOM 0 HG3 PRO A 46 -2.676 -4.485 -11.245 1.00 0.75 H new ATOM 0 HD2 PRO A 46 -0.897 -3.248 -9.498 1.00 0.70 H new ATOM 0 HD3 PRO A 46 -2.289 -2.438 -10.188 1.00 0.70 H new ATOM 752 N GLU A 47 -1.675 -5.501 -6.999 1.00 0.52 N ATOM 753 CA GLU A 47 -0.961 -6.282 -6.005 1.00 0.40 C ATOM 754 C GLU A 47 -1.196 -5.694 -4.606 1.00 0.39 C ATOM 755 O GLU A 47 -1.421 -6.423 -3.648 1.00 0.38 O ATOM 756 CB GLU A 47 0.533 -6.296 -6.362 1.00 0.37 C ATOM 757 CG GLU A 47 0.845 -6.791 -7.788 1.00 0.50 C ATOM 758 CD GLU A 47 1.033 -8.302 -7.865 1.00 1.73 C ATOM 759 OE1 GLU A 47 0.272 -9.009 -7.171 1.00 3.23 O ATOM 760 OE2 GLU A 47 1.926 -8.713 -8.637 1.00 2.37 O ATOM 0 H GLU A 47 -1.076 -5.173 -7.756 1.00 0.52 H new ATOM 0 HA GLU A 47 -1.330 -7.308 -5.998 1.00 0.40 H new ATOM 0 HB2 GLU A 47 0.931 -5.288 -6.246 1.00 0.37 H new ATOM 0 HB3 GLU A 47 1.058 -6.930 -5.648 1.00 0.37 H new ATOM 0 HG2 GLU A 47 0.034 -6.497 -8.455 1.00 0.50 H new ATOM 0 HG3 GLU A 47 1.748 -6.299 -8.148 1.00 0.50 H new ATOM 767 N LEU A 48 -1.150 -4.364 -4.467 1.00 0.54 N ATOM 768 CA LEU A 48 -1.332 -3.717 -3.174 1.00 0.57 C ATOM 769 C LEU A 48 -2.792 -3.889 -2.771 1.00 0.58 C ATOM 770 O LEU A 48 -3.098 -4.311 -1.657 1.00 0.60 O ATOM 771 CB LEU A 48 -0.923 -2.237 -3.254 1.00 0.78 C ATOM 772 CG LEU A 48 -0.616 -1.535 -1.914 1.00 0.77 C ATOM 773 CD1 LEU A 48 -1.398 -2.021 -0.697 1.00 2.09 C ATOM 774 CD2 LEU A 48 0.868 -1.712 -1.564 1.00 2.00 C ATOM 0 H LEU A 48 -0.988 -3.718 -5.240 1.00 0.54 H new ATOM 0 HA LEU A 48 -0.695 -4.173 -2.416 1.00 0.57 H new ATOM 0 HB2 LEU A 48 -0.041 -2.161 -3.889 1.00 0.78 H new ATOM 0 HB3 LEU A 48 -1.723 -1.688 -3.752 1.00 0.78 H new ATOM 0 HG LEU A 48 -0.913 -0.502 -2.097 1.00 0.77 H new ATOM 0 HD11 LEU A 48 -1.094 -1.452 0.182 1.00 2.09 H new ATOM 0 HD12 LEU A 48 -2.465 -1.880 -0.870 1.00 2.09 H new ATOM 0 HD13 LEU A 48 -1.194 -3.079 -0.532 1.00 2.09 H new ATOM 0 HD21 LEU A 48 1.080 -1.215 -0.617 1.00 2.00 H new ATOM 0 HD22 LEU A 48 1.097 -2.774 -1.476 1.00 2.00 H new ATOM 0 HD23 LEU A 48 1.482 -1.273 -2.350 1.00 2.00 H new ATOM 786 N ALA A 49 -3.698 -3.567 -3.694 1.00 0.63 N ATOM 787 CA ALA A 49 -5.129 -3.660 -3.472 1.00 0.71 C ATOM 788 C ALA A 49 -5.521 -5.038 -2.935 1.00 0.65 C ATOM 789 O ALA A 49 -6.251 -5.125 -1.947 1.00 0.70 O ATOM 790 CB ALA A 49 -5.866 -3.299 -4.761 1.00 0.78 C ATOM 0 H ALA A 49 -3.450 -3.231 -4.625 1.00 0.63 H new ATOM 0 HA ALA A 49 -5.424 -2.945 -2.704 1.00 0.71 H new ATOM 0 HB1 ALA A 49 -6.941 -3.368 -4.597 1.00 0.78 H new ATOM 0 HB2 ALA A 49 -5.608 -2.281 -5.055 1.00 0.78 H new ATOM 0 HB3 ALA A 49 -5.575 -3.990 -5.552 1.00 0.78 H new ATOM 796 N SER A 50 -5.006 -6.108 -3.545 1.00 0.58 N ATOM 797 CA SER A 50 -5.224 -7.464 -3.065 1.00 0.59 C ATOM 798 C SER A 50 -4.492 -7.690 -1.736 1.00 0.50 C ATOM 799 O SER A 50 -5.101 -8.129 -0.763 1.00 0.57 O ATOM 800 CB SER A 50 -4.788 -8.452 -4.150 1.00 0.67 C ATOM 801 OG SER A 50 -3.455 -8.183 -4.524 1.00 1.84 O ATOM 0 H SER A 50 -4.428 -6.053 -4.384 1.00 0.58 H new ATOM 0 HA SER A 50 -6.283 -7.626 -2.865 1.00 0.59 H new ATOM 0 HB2 SER A 50 -4.874 -9.474 -3.782 1.00 0.67 H new ATOM 0 HB3 SER A 50 -5.444 -8.369 -5.017 1.00 0.67 H new ATOM 0 HG SER A 50 -3.438 -7.439 -5.161 1.00 1.84 H new ATOM 807 N ALA A 51 -3.194 -7.378 -1.680 1.00 0.48 N ATOM 808 CA ALA A 51 -2.340 -7.577 -0.510 1.00 0.57 C ATOM 809 C ALA A 51 -2.871 -6.890 0.757 1.00 0.67 C ATOM 810 O ALA A 51 -2.568 -7.320 1.876 1.00 1.06 O ATOM 811 CB ALA A 51 -0.924 -7.101 -0.839 1.00 0.70 C ATOM 0 H ALA A 51 -2.696 -6.969 -2.471 1.00 0.48 H new ATOM 0 HA ALA A 51 -2.335 -8.643 -0.283 1.00 0.57 H new ATOM 0 HB1 ALA A 51 -0.281 -7.246 0.029 1.00 0.70 H new ATOM 0 HB2 ALA A 51 -0.534 -7.674 -1.680 1.00 0.70 H new ATOM 0 HB3 ALA A 51 -0.947 -6.043 -1.101 1.00 0.70 H new ATOM 817 N LEU A 52 -3.630 -5.802 0.606 1.00 0.55 N ATOM 818 CA LEU A 52 -4.345 -5.150 1.694 1.00 0.61 C ATOM 819 C LEU A 52 -5.797 -5.629 1.795 1.00 0.61 C ATOM 820 O LEU A 52 -6.325 -5.714 2.903 1.00 0.77 O ATOM 821 CB LEU A 52 -4.281 -3.624 1.527 1.00 0.66 C ATOM 822 CG LEU A 52 -3.058 -2.956 2.187 1.00 0.91 C ATOM 823 CD1 LEU A 52 -3.254 -1.434 2.133 1.00 2.06 C ATOM 824 CD2 LEU A 52 -2.780 -3.409 3.632 1.00 1.32 C ATOM 0 H LEU A 52 -3.764 -5.344 -0.296 1.00 0.55 H new ATOM 0 HA LEU A 52 -3.855 -5.425 2.628 1.00 0.61 H new ATOM 0 HB2 LEU A 52 -4.277 -3.388 0.463 1.00 0.66 H new ATOM 0 HB3 LEU A 52 -5.187 -3.188 1.947 1.00 0.66 H new ATOM 0 HG LEU A 52 -2.179 -3.269 1.623 1.00 0.91 H new ATOM 0 HD11 LEU A 52 -2.399 -0.940 2.595 1.00 2.06 H new ATOM 0 HD12 LEU A 52 -3.339 -1.115 1.094 1.00 2.06 H new ATOM 0 HD13 LEU A 52 -4.163 -1.165 2.671 1.00 2.06 H new ATOM 0 HD21 LEU A 52 -1.903 -2.887 4.014 1.00 1.32 H new ATOM 0 HD22 LEU A 52 -3.642 -3.177 4.258 1.00 1.32 H new ATOM 0 HD23 LEU A 52 -2.599 -4.484 3.648 1.00 1.32 H new ATOM 836 N GLY A 53 -6.461 -5.903 0.669 1.00 0.54 N ATOM 837 CA GLY A 53 -7.865 -6.293 0.627 1.00 0.59 C ATOM 838 C GLY A 53 -8.748 -5.047 0.570 1.00 0.60 C ATOM 839 O GLY A 53 -9.450 -4.713 1.533 1.00 0.86 O ATOM 0 H GLY A 53 -6.027 -5.858 -0.253 1.00 0.54 H new ATOM 0 HA2 GLY A 53 -8.051 -6.922 -0.244 1.00 0.59 H new ATOM 0 HA3 GLY A 53 -8.114 -6.886 1.507 1.00 0.59 H new ATOM 843 N VAL A 54 -8.618 -4.301 -0.529 1.00 0.54 N ATOM 844 CA VAL A 54 -9.364 -3.084 -0.827 1.00 0.52 C ATOM 845 C VAL A 54 -9.517 -2.968 -2.347 1.00 0.57 C ATOM 846 O VAL A 54 -8.953 -3.770 -3.089 1.00 0.67 O ATOM 847 CB VAL A 54 -8.658 -1.839 -0.239 1.00 0.51 C ATOM 848 CG1 VAL A 54 -8.797 -1.777 1.283 1.00 0.67 C ATOM 849 CG2 VAL A 54 -7.172 -1.761 -0.610 1.00 0.57 C ATOM 0 H VAL A 54 -7.958 -4.543 -1.268 1.00 0.54 H new ATOM 0 HA VAL A 54 -10.349 -3.136 -0.364 1.00 0.52 H new ATOM 0 HB VAL A 54 -9.164 -0.984 -0.687 1.00 0.51 H new ATOM 0 HG11 VAL A 54 -8.288 -0.889 1.659 1.00 0.67 H new ATOM 0 HG12 VAL A 54 -9.853 -1.731 1.550 1.00 0.67 H new ATOM 0 HG13 VAL A 54 -8.349 -2.667 1.726 1.00 0.67 H new ATOM 0 HG21 VAL A 54 -6.733 -0.866 -0.168 1.00 0.57 H new ATOM 0 HG22 VAL A 54 -6.656 -2.643 -0.232 1.00 0.57 H new ATOM 0 HG23 VAL A 54 -7.069 -1.718 -1.694 1.00 0.57 H new ATOM 859 N SER A 55 -10.209 -1.927 -2.811 1.00 0.55 N ATOM 860 CA SER A 55 -10.365 -1.592 -4.215 1.00 0.61 C ATOM 861 C SER A 55 -9.223 -0.686 -4.696 1.00 0.52 C ATOM 862 O SER A 55 -8.900 0.310 -4.045 1.00 0.54 O ATOM 863 CB SER A 55 -11.713 -0.878 -4.346 1.00 0.75 C ATOM 864 OG SER A 55 -11.893 -0.012 -3.238 1.00 0.84 O ATOM 0 H SER A 55 -10.691 -1.275 -2.192 1.00 0.55 H new ATOM 0 HA SER A 55 -10.333 -2.490 -4.833 1.00 0.61 H new ATOM 0 HB2 SER A 55 -11.748 -0.310 -5.276 1.00 0.75 H new ATOM 0 HB3 SER A 55 -12.522 -1.608 -4.387 1.00 0.75 H new ATOM 0 HG SER A 55 -12.754 0.448 -3.319 1.00 0.84 H new ATOM 870 N VAL A 56 -8.667 -0.989 -5.876 1.00 0.55 N ATOM 871 CA VAL A 56 -7.676 -0.154 -6.554 1.00 0.55 C ATOM 872 C VAL A 56 -8.141 1.301 -6.607 1.00 0.52 C ATOM 873 O VAL A 56 -7.357 2.190 -6.302 1.00 0.55 O ATOM 874 CB VAL A 56 -7.378 -0.720 -7.957 1.00 0.61 C ATOM 875 CG1 VAL A 56 -6.629 0.285 -8.841 1.00 0.66 C ATOM 876 CG2 VAL A 56 -6.522 -1.986 -7.849 1.00 0.70 C ATOM 0 H VAL A 56 -8.900 -1.837 -6.393 1.00 0.55 H new ATOM 0 HA VAL A 56 -6.746 -0.170 -5.986 1.00 0.55 H new ATOM 0 HB VAL A 56 -8.343 -0.941 -8.414 1.00 0.61 H new ATOM 0 HG11 VAL A 56 -6.442 -0.159 -9.819 1.00 0.66 H new ATOM 0 HG12 VAL A 56 -7.233 1.185 -8.961 1.00 0.66 H new ATOM 0 HG13 VAL A 56 -5.680 0.545 -8.373 1.00 0.66 H new ATOM 0 HG21 VAL A 56 -6.320 -2.375 -8.847 1.00 0.70 H new ATOM 0 HG22 VAL A 56 -5.580 -1.747 -7.355 1.00 0.70 H new ATOM 0 HG23 VAL A 56 -7.056 -2.738 -7.268 1.00 0.70 H new ATOM 886 N ASP A 57 -9.407 1.546 -6.956 1.00 0.53 N ATOM 887 CA ASP A 57 -10.023 2.871 -6.925 1.00 0.56 C ATOM 888 C ASP A 57 -9.705 3.626 -5.626 1.00 0.51 C ATOM 889 O ASP A 57 -9.282 4.782 -5.649 1.00 0.64 O ATOM 890 CB ASP A 57 -11.536 2.700 -7.084 1.00 0.67 C ATOM 891 CG ASP A 57 -12.250 4.021 -6.843 1.00 2.35 C ATOM 892 OD1 ASP A 57 -11.978 4.957 -7.624 1.00 3.73 O ATOM 893 OD2 ASP A 57 -13.027 4.067 -5.868 1.00 3.34 O ATOM 0 H ASP A 57 -10.042 0.814 -7.274 1.00 0.53 H new ATOM 0 HA ASP A 57 -9.616 3.467 -7.741 1.00 0.56 H new ATOM 0 HB2 ASP A 57 -11.763 2.335 -8.085 1.00 0.67 H new ATOM 0 HB3 ASP A 57 -11.899 1.950 -6.381 1.00 0.67 H new ATOM 898 N TRP A 58 -9.861 2.956 -4.483 1.00 0.45 N ATOM 899 CA TRP A 58 -9.647 3.590 -3.190 1.00 0.46 C ATOM 900 C TRP A 58 -8.152 3.848 -2.995 1.00 0.44 C ATOM 901 O TRP A 58 -7.742 4.946 -2.605 1.00 0.54 O ATOM 902 CB TRP A 58 -10.278 2.746 -2.073 1.00 0.52 C ATOM 903 CG TRP A 58 -10.077 3.223 -0.665 1.00 0.52 C ATOM 904 CD1 TRP A 58 -10.779 4.186 -0.019 1.00 0.70 C ATOM 905 CD2 TRP A 58 -9.086 2.752 0.293 1.00 0.45 C ATOM 906 NE1 TRP A 58 -10.267 4.360 1.250 1.00 0.70 N ATOM 907 CE2 TRP A 58 -9.251 3.469 1.514 1.00 0.56 C ATOM 908 CE3 TRP A 58 -8.037 1.810 0.236 1.00 0.51 C ATOM 909 CZ2 TRP A 58 -8.430 3.247 2.631 1.00 0.63 C ATOM 910 CZ3 TRP A 58 -7.188 1.607 1.337 1.00 0.65 C ATOM 911 CH2 TRP A 58 -7.393 2.309 2.535 1.00 0.65 C ATOM 0 H TRP A 58 -10.135 1.975 -4.431 1.00 0.45 H new ATOM 0 HA TRP A 58 -10.145 4.559 -3.151 1.00 0.46 H new ATOM 0 HB2 TRP A 58 -11.350 2.683 -2.260 1.00 0.52 H new ATOM 0 HB3 TRP A 58 -9.881 1.733 -2.148 1.00 0.52 H new ATOM 0 HD1 TRP A 58 -11.612 4.733 -0.434 1.00 0.70 H new ATOM 0 HE1 TRP A 58 -10.600 5.062 1.911 1.00 0.70 H new ATOM 0 HE3 TRP A 58 -7.885 1.237 -0.667 1.00 0.51 H new ATOM 0 HZ2 TRP A 58 -8.595 3.790 3.550 1.00 0.63 H new ATOM 0 HZ3 TRP A 58 -6.371 0.905 1.261 1.00 0.65 H new ATOM 0 HH2 TRP A 58 -6.751 2.126 3.384 1.00 0.65 H new ATOM 922 N LEU A 59 -7.332 2.842 -3.318 1.00 0.46 N ATOM 923 CA LEU A 59 -5.879 2.967 -3.287 1.00 0.58 C ATOM 924 C LEU A 59 -5.349 4.043 -4.238 1.00 0.81 C ATOM 925 O LEU A 59 -4.319 4.653 -3.939 1.00 1.06 O ATOM 926 CB LEU A 59 -5.202 1.621 -3.558 1.00 0.77 C ATOM 927 CG LEU A 59 -4.910 0.826 -2.279 1.00 0.91 C ATOM 928 CD1 LEU A 59 -4.119 -0.411 -2.691 1.00 1.14 C ATOM 929 CD2 LEU A 59 -4.082 1.583 -1.226 1.00 1.03 C ATOM 0 H LEU A 59 -7.661 1.921 -3.607 1.00 0.46 H new ATOM 0 HA LEU A 59 -5.623 3.290 -2.278 1.00 0.58 H new ATOM 0 HB2 LEU A 59 -5.840 1.025 -4.211 1.00 0.77 H new ATOM 0 HB3 LEU A 59 -4.268 1.792 -4.094 1.00 0.77 H new ATOM 0 HG LEU A 59 -5.871 0.605 -1.814 1.00 0.91 H new ATOM 0 HD11 LEU A 59 -3.889 -1.007 -1.808 1.00 1.14 H new ATOM 0 HD12 LEU A 59 -4.711 -1.006 -3.387 1.00 1.14 H new ATOM 0 HD13 LEU A 59 -3.191 -0.105 -3.174 1.00 1.14 H new ATOM 0 HD21 LEU A 59 -3.925 0.943 -0.358 1.00 1.03 H new ATOM 0 HD22 LEU A 59 -3.117 1.860 -1.652 1.00 1.03 H new ATOM 0 HD23 LEU A 59 -4.616 2.483 -0.922 1.00 1.03 H new ATOM 941 N LEU A 60 -6.058 4.317 -5.332 1.00 0.83 N ATOM 942 CA LEU A 60 -5.795 5.438 -6.212 1.00 1.05 C ATOM 943 C LEU A 60 -6.240 6.723 -5.512 1.00 1.18 C ATOM 944 O LEU A 60 -5.381 7.490 -5.083 1.00 1.47 O ATOM 945 CB LEU A 60 -6.489 5.238 -7.567 1.00 1.02 C ATOM 946 CG LEU A 60 -5.791 4.224 -8.484 1.00 1.18 C ATOM 947 CD1 LEU A 60 -6.734 3.864 -9.637 1.00 1.94 C ATOM 948 CD2 LEU A 60 -4.498 4.818 -9.058 1.00 1.36 C ATOM 0 H LEU A 60 -6.849 3.747 -5.632 1.00 0.83 H new ATOM 0 HA LEU A 60 -4.728 5.511 -6.423 1.00 1.05 H new ATOM 0 HB2 LEU A 60 -7.514 4.910 -7.393 1.00 1.02 H new ATOM 0 HB3 LEU A 60 -6.544 6.198 -8.080 1.00 1.02 H new ATOM 0 HG LEU A 60 -5.542 3.335 -7.905 1.00 1.18 H new ATOM 0 HD11 LEU A 60 -6.247 3.144 -10.294 1.00 1.94 H new ATOM 0 HD12 LEU A 60 -7.649 3.428 -9.236 1.00 1.94 H new ATOM 0 HD13 LEU A 60 -6.978 4.764 -10.202 1.00 1.94 H new ATOM 0 HD21 LEU A 60 -4.017 4.085 -9.706 1.00 1.36 H new ATOM 0 HD22 LEU A 60 -4.733 5.713 -9.635 1.00 1.36 H new ATOM 0 HD23 LEU A 60 -3.824 5.079 -8.242 1.00 1.36 H new ATOM 960 N ASN A 61 -7.548 6.959 -5.345 1.00 1.06 N ATOM 961 CA ASN A 61 -8.066 8.236 -4.842 1.00 1.31 C ATOM 962 C ASN A 61 -9.352 8.048 -4.024 1.00 1.23 C ATOM 963 O ASN A 61 -10.398 8.587 -4.375 1.00 2.58 O ATOM 964 CB ASN A 61 -8.301 9.263 -5.977 1.00 2.72 C ATOM 965 CG ASN A 61 -7.355 9.167 -7.167 1.00 3.88 C ATOM 966 OD1 ASN A 61 -6.325 9.831 -7.221 1.00 5.23 O ATOM 967 ND2 ASN A 61 -7.722 8.353 -8.155 1.00 3.71 N ATOM 0 H ASN A 61 -8.273 6.273 -5.554 1.00 1.06 H new ATOM 0 HA ASN A 61 -7.295 8.636 -4.184 1.00 1.31 H new ATOM 0 HB2 ASN A 61 -9.323 9.148 -6.339 1.00 2.72 H new ATOM 0 HB3 ASN A 61 -8.223 10.265 -5.556 1.00 2.72 H new ATOM 0 HD21 ASN A 61 -7.140 8.268 -8.988 1.00 3.71 H new ATOM 0 HD22 ASN A 61 -8.585 7.815 -8.078 1.00 3.71 H new ATOM 974 N GLY A 62 -9.286 7.339 -2.897 1.00 0.92 N ATOM 975 CA GLY A 62 -10.394 7.197 -1.984 1.00 1.76 C ATOM 976 C GLY A 62 -9.856 7.374 -0.584 1.00 1.19 C ATOM 977 O GLY A 62 -9.057 6.572 -0.109 1.00 2.50 O ATOM 0 H GLY A 62 -8.445 6.845 -2.599 1.00 0.92 H new ATOM 0 HA2 GLY A 62 -11.163 7.940 -2.196 1.00 1.76 H new ATOM 0 HA3 GLY A 62 -10.859 6.217 -2.095 1.00 1.76 H new