USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 498 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 GLN : amide:sc= 1.03 K(o=1.7,f=0.41) USER MOD Set 1.2: A 33 GLN : amide:sc= 0.717 K(o=1.7,f=0.41) USER MOD Set 2.1: A 27 THR OG1 : rot 180:sc= 0.126 USER MOD Set 2.2: A 30 SER OG : rot 84:sc= 0.122 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0437 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 85:sc= 1.15 USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0.0461 (180deg=0.0454) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 16 ASN : amide:sc= 0.949 K(o=0.95,f=-6.9!) USER MOD Single : A 17 GLN : amide:sc= -0.431 K(o=-0.43,f=-3.3!) USER MOD Single : A 22 GLN : amide:sc= -0.356 X(o=-0.36,f=-0.42) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.014 (180deg=-0.147) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.379 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 36 ASN : amide:sc= -1.09 K(o=-1.1,f=-2.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.138 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= 0.103 USER MOD Single : A 61 ASN : amide:sc= -1.24! C(o=-1.2!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.234 9.158 0.884 1.00 0.98 N ATOM 13 CA ILE A 2 -2.057 7.795 0.392 1.00 0.94 C ATOM 14 C ILE A 2 -1.553 6.893 1.519 1.00 0.81 C ATOM 15 O ILE A 2 -2.174 5.874 1.830 1.00 0.88 O ATOM 16 CB ILE A 2 -1.185 7.803 -0.881 1.00 1.14 C ATOM 17 CG1 ILE A 2 -1.156 6.415 -1.541 1.00 1.67 C ATOM 18 CG2 ILE A 2 0.246 8.321 -0.658 1.00 2.30 C ATOM 19 CD1 ILE A 2 -0.780 6.500 -3.025 1.00 2.26 C ATOM 0 HA ILE A 2 -3.010 7.365 0.085 1.00 0.94 H new ATOM 0 HB ILE A 2 -1.663 8.514 -1.554 1.00 1.14 H new ATOM 0 HG12 ILE A 2 -0.440 5.779 -1.020 1.00 1.67 H new ATOM 0 HG13 ILE A 2 -2.134 5.943 -1.440 1.00 1.67 H new ATOM 0 HG21 ILE A 2 0.793 8.295 -1.600 1.00 2.30 H new ATOM 0 HG22 ILE A 2 0.209 9.346 -0.289 1.00 2.30 H new ATOM 0 HG23 ILE A 2 0.752 7.690 0.073 1.00 2.30 H new ATOM 0 HD11 ILE A 2 -0.770 5.499 -3.456 1.00 2.26 H new ATOM 0 HD12 ILE A 2 -1.511 7.114 -3.551 1.00 2.26 H new ATOM 0 HD13 ILE A 2 0.209 6.947 -3.125 1.00 2.26 H new ATOM 31 N SER A 3 -0.480 7.331 2.185 1.00 0.72 N ATOM 32 CA SER A 3 0.111 6.648 3.320 1.00 0.69 C ATOM 33 C SER A 3 -0.943 6.282 4.344 1.00 0.62 C ATOM 34 O SER A 3 -1.036 5.132 4.750 1.00 0.68 O ATOM 35 CB SER A 3 1.139 7.563 3.980 1.00 0.77 C ATOM 36 OG SER A 3 0.594 8.859 4.183 1.00 1.88 O ATOM 0 H SER A 3 0.007 8.192 1.937 1.00 0.72 H new ATOM 0 HA SER A 3 0.585 5.735 2.961 1.00 0.69 H new ATOM 0 HB2 SER A 3 1.451 7.140 4.935 1.00 0.77 H new ATOM 0 HB3 SER A 3 2.029 7.630 3.355 1.00 0.77 H new ATOM 0 HG SER A 3 1.265 9.433 4.608 1.00 1.88 H new ATOM 42 N SER A 4 -1.740 7.267 4.753 1.00 0.57 N ATOM 43 CA SER A 4 -2.774 7.048 5.746 1.00 0.58 C ATOM 44 C SER A 4 -3.675 5.871 5.360 1.00 0.58 C ATOM 45 O SER A 4 -4.035 5.098 6.237 1.00 0.62 O ATOM 46 CB SER A 4 -3.555 8.338 6.011 1.00 0.68 C ATOM 47 OG SER A 4 -4.375 8.198 7.153 1.00 1.88 O ATOM 0 H SER A 4 -1.684 8.225 4.407 1.00 0.57 H new ATOM 0 HA SER A 4 -2.299 6.771 6.687 1.00 0.58 H new ATOM 0 HB2 SER A 4 -2.861 9.166 6.154 1.00 0.68 H new ATOM 0 HB3 SER A 4 -4.169 8.582 5.144 1.00 0.68 H new ATOM 0 HG SER A 4 -4.865 9.032 7.308 1.00 1.88 H new ATOM 53 N ARG A 5 -4.011 5.674 4.077 1.00 0.61 N ATOM 54 CA ARG A 5 -4.847 4.533 3.712 1.00 0.65 C ATOM 55 C ARG A 5 -4.091 3.226 3.968 1.00 0.57 C ATOM 56 O ARG A 5 -4.531 2.381 4.752 1.00 0.54 O ATOM 57 CB ARG A 5 -5.362 4.612 2.264 1.00 0.84 C ATOM 58 CG ARG A 5 -5.712 6.021 1.782 1.00 0.90 C ATOM 59 CD ARG A 5 -6.822 6.028 0.706 1.00 1.35 C ATOM 60 NE ARG A 5 -6.403 6.383 -0.659 1.00 1.32 N ATOM 61 CZ ARG A 5 -5.569 7.393 -0.959 1.00 1.61 C ATOM 62 NH1 ARG A 5 -5.415 8.404 -0.099 1.00 2.48 N ATOM 63 NH2 ARG A 5 -4.857 7.413 -2.087 1.00 2.10 N ATOM 0 H ARG A 5 -3.726 6.271 3.301 1.00 0.61 H new ATOM 0 HA ARG A 5 -5.733 4.558 4.347 1.00 0.65 H new ATOM 0 HB2 ARG A 5 -4.604 4.194 1.601 1.00 0.84 H new ATOM 0 HB3 ARG A 5 -6.247 3.982 2.173 1.00 0.84 H new ATOM 0 HG2 ARG A 5 -6.033 6.622 2.633 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -4.817 6.494 1.378 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -7.278 5.038 0.678 1.00 1.35 H new ATOM 0 HD3 ARG A 5 -7.598 6.727 1.019 1.00 1.35 H new ATOM 0 HE ARG A 5 -6.770 5.825 -1.430 1.00 1.32 H new ATOM 0 HH11 ARG A 5 -5.930 8.407 0.782 1.00 2.48 H new ATOM 0 HH12 ARG A 5 -4.783 9.172 -0.323 1.00 2.48 H new ATOM 0 HH21 ARG A 5 -4.936 6.645 -2.754 1.00 2.10 H new ATOM 0 HH22 ARG A 5 -4.233 8.196 -2.283 1.00 2.10 H new ATOM 77 N VAL A 6 -2.941 3.077 3.304 1.00 0.60 N ATOM 78 CA VAL A 6 -2.122 1.873 3.374 1.00 0.61 C ATOM 79 C VAL A 6 -1.813 1.543 4.838 1.00 0.52 C ATOM 80 O VAL A 6 -2.088 0.443 5.322 1.00 0.54 O ATOM 81 CB VAL A 6 -0.846 2.074 2.529 1.00 0.69 C ATOM 82 CG1 VAL A 6 0.092 0.865 2.647 1.00 0.80 C ATOM 83 CG2 VAL A 6 -1.206 2.268 1.050 1.00 0.85 C ATOM 0 H VAL A 6 -2.552 3.799 2.698 1.00 0.60 H new ATOM 0 HA VAL A 6 -2.659 1.020 2.959 1.00 0.61 H new ATOM 0 HB VAL A 6 -0.341 2.962 2.910 1.00 0.69 H new ATOM 0 HG11 VAL A 6 0.982 1.035 2.041 1.00 0.80 H new ATOM 0 HG12 VAL A 6 0.382 0.730 3.689 1.00 0.80 H new ATOM 0 HG13 VAL A 6 -0.421 -0.030 2.295 1.00 0.80 H new ATOM 0 HG21 VAL A 6 -0.294 2.408 0.469 1.00 0.85 H new ATOM 0 HG22 VAL A 6 -1.736 1.388 0.686 1.00 0.85 H new ATOM 0 HG23 VAL A 6 -1.843 3.146 0.943 1.00 0.85 H new ATOM 93 N LYS A 7 -1.266 2.526 5.550 1.00 0.47 N ATOM 94 CA LYS A 7 -0.873 2.415 6.937 1.00 0.45 C ATOM 95 C LYS A 7 -2.092 2.114 7.813 1.00 0.44 C ATOM 96 O LYS A 7 -2.032 1.177 8.598 1.00 0.49 O ATOM 97 CB LYS A 7 -0.119 3.677 7.376 1.00 0.50 C ATOM 98 CG LYS A 7 0.620 3.459 8.706 1.00 0.71 C ATOM 99 CD LYS A 7 1.915 4.282 8.769 1.00 1.61 C ATOM 100 CE LYS A 7 2.646 4.041 10.100 1.00 2.12 C ATOM 101 NZ LYS A 7 3.964 4.717 10.153 1.00 3.21 N ATOM 0 H LYS A 7 -1.082 3.449 5.156 1.00 0.47 H new ATOM 0 HA LYS A 7 -0.186 1.577 7.057 1.00 0.45 H new ATOM 0 HB2 LYS A 7 0.596 3.962 6.604 1.00 0.50 H new ATOM 0 HB3 LYS A 7 -0.822 4.504 7.480 1.00 0.50 H new ATOM 0 HG2 LYS A 7 -0.030 3.737 9.535 1.00 0.71 H new ATOM 0 HG3 LYS A 7 0.853 2.401 8.825 1.00 0.71 H new ATOM 0 HD2 LYS A 7 2.565 4.011 7.937 1.00 1.61 H new ATOM 0 HD3 LYS A 7 1.684 5.342 8.662 1.00 1.61 H new ATOM 0 HE2 LYS A 7 2.025 4.397 10.922 1.00 2.12 H new ATOM 0 HE3 LYS A 7 2.784 2.970 10.246 1.00 2.12 H new ATOM 0 HZ1 LYS A 7 4.416 4.524 11.069 1.00 3.21 H new ATOM 0 HZ2 LYS A 7 4.569 4.359 9.386 1.00 3.21 H new ATOM 0 HZ3 LYS A 7 3.833 5.743 10.041 1.00 3.21 H new ATOM 115 N SER A 8 -3.198 2.859 7.697 1.00 0.47 N ATOM 116 CA SER A 8 -4.394 2.563 8.491 1.00 0.51 C ATOM 117 C SER A 8 -4.810 1.104 8.335 1.00 0.48 C ATOM 118 O SER A 8 -5.047 0.417 9.331 1.00 0.51 O ATOM 119 CB SER A 8 -5.588 3.458 8.134 1.00 0.61 C ATOM 120 OG SER A 8 -5.353 4.791 8.535 1.00 1.50 O ATOM 0 H SER A 8 -3.289 3.659 7.071 1.00 0.47 H new ATOM 0 HA SER A 8 -4.117 2.765 9.526 1.00 0.51 H new ATOM 0 HB2 SER A 8 -5.766 3.423 7.059 1.00 0.61 H new ATOM 0 HB3 SER A 8 -6.489 3.081 8.619 1.00 0.61 H new ATOM 0 HG SER A 8 -4.845 5.257 7.839 1.00 1.50 H new ATOM 126 N LYS A 9 -4.907 0.614 7.094 1.00 0.51 N ATOM 127 CA LYS A 9 -5.380 -0.739 6.902 1.00 0.62 C ATOM 128 C LYS A 9 -4.324 -1.714 7.451 1.00 0.55 C ATOM 129 O LYS A 9 -4.666 -2.715 8.080 1.00 0.59 O ATOM 130 CB LYS A 9 -5.755 -0.926 5.426 1.00 0.82 C ATOM 131 CG LYS A 9 -6.662 -2.143 5.196 1.00 0.98 C ATOM 132 CD LYS A 9 -8.136 -1.881 5.541 1.00 1.40 C ATOM 133 CE LYS A 9 -8.882 -3.196 5.821 1.00 1.36 C ATOM 134 NZ LYS A 9 -8.931 -4.115 4.655 1.00 1.83 N ATOM 0 H LYS A 9 -4.671 1.122 6.242 1.00 0.51 H new ATOM 0 HA LYS A 9 -6.291 -0.952 7.461 1.00 0.62 H new ATOM 0 HB2 LYS A 9 -6.259 -0.029 5.067 1.00 0.82 H new ATOM 0 HB3 LYS A 9 -4.846 -1.039 4.836 1.00 0.82 H new ATOM 0 HG2 LYS A 9 -6.590 -2.448 4.152 1.00 0.98 H new ATOM 0 HG3 LYS A 9 -6.299 -2.976 5.797 1.00 0.98 H new ATOM 0 HD2 LYS A 9 -8.198 -1.231 6.414 1.00 1.40 H new ATOM 0 HD3 LYS A 9 -8.617 -1.355 4.717 1.00 1.40 H new ATOM 0 HE2 LYS A 9 -8.400 -3.706 6.655 1.00 1.36 H new ATOM 0 HE3 LYS A 9 -9.900 -2.966 6.134 1.00 1.36 H new ATOM 0 HZ1 LYS A 9 -9.433 -4.986 4.921 1.00 1.83 H new ATOM 0 HZ2 LYS A 9 -9.432 -3.653 3.869 1.00 1.83 H new ATOM 0 HZ3 LYS A 9 -7.963 -4.350 4.358 1.00 1.83 H new ATOM 148 N ARG A 10 -3.038 -1.389 7.279 1.00 0.50 N ATOM 149 CA ARG A 10 -1.932 -2.115 7.891 1.00 0.49 C ATOM 150 C ARG A 10 -2.028 -2.148 9.427 1.00 0.51 C ATOM 151 O ARG A 10 -1.699 -3.176 10.019 1.00 0.63 O ATOM 152 CB ARG A 10 -0.595 -1.529 7.403 1.00 0.49 C ATOM 153 CG ARG A 10 0.588 -2.256 8.038 1.00 1.01 C ATOM 154 CD ARG A 10 1.940 -2.011 7.348 1.00 1.02 C ATOM 155 NE ARG A 10 2.640 -0.752 7.682 1.00 1.33 N ATOM 156 CZ ARG A 10 3.198 -0.429 8.864 1.00 3.27 C ATOM 157 NH1 ARG A 10 2.958 -1.140 9.969 1.00 5.09 N ATOM 158 NH2 ARG A 10 4.044 0.605 8.939 1.00 3.50 N ATOM 0 H ARG A 10 -2.738 -0.603 6.702 1.00 0.50 H new ATOM 0 HA ARG A 10 -1.990 -3.156 7.574 1.00 0.49 H new ATOM 0 HB2 ARG A 10 -0.534 -1.608 6.318 1.00 0.49 H new ATOM 0 HB3 ARG A 10 -0.548 -0.468 7.648 1.00 0.49 H new ATOM 0 HG2 ARG A 10 0.667 -1.950 9.081 1.00 1.01 H new ATOM 0 HG3 ARG A 10 0.383 -3.327 8.035 1.00 1.01 H new ATOM 0 HD2 ARG A 10 2.601 -2.842 7.592 1.00 1.02 H new ATOM 0 HD3 ARG A 10 1.781 -2.036 6.270 1.00 1.02 H new ATOM 0 HE ARG A 10 2.707 -0.056 6.940 1.00 1.33 H new ATOM 0 HH11 ARG A 10 2.339 -1.950 9.930 1.00 5.09 H new ATOM 0 HH12 ARG A 10 3.394 -0.873 10.852 1.00 5.09 H new ATOM 0 HH21 ARG A 10 4.264 1.146 8.102 1.00 3.50 H new ATOM 0 HH22 ARG A 10 4.469 0.853 9.833 1.00 3.50 H new ATOM 172 N ILE A 11 -2.447 -1.057 10.081 1.00 0.53 N ATOM 173 CA ILE A 11 -2.684 -1.029 11.525 1.00 0.63 C ATOM 174 C ILE A 11 -3.818 -1.996 11.843 1.00 0.69 C ATOM 175 O ILE A 11 -3.654 -2.877 12.681 1.00 0.78 O ATOM 176 CB ILE A 11 -2.980 0.397 12.050 1.00 0.71 C ATOM 177 CG1 ILE A 11 -1.687 1.110 12.469 1.00 0.77 C ATOM 178 CG2 ILE A 11 -3.873 0.395 13.307 1.00 0.99 C ATOM 179 CD1 ILE A 11 -0.804 1.563 11.311 1.00 0.97 C ATOM 0 H ILE A 11 -2.631 -0.167 9.619 1.00 0.53 H new ATOM 0 HA ILE A 11 -1.776 -1.343 12.040 1.00 0.63 H new ATOM 0 HB ILE A 11 -3.481 0.902 11.224 1.00 0.71 H new ATOM 0 HG12 ILE A 11 -1.947 1.980 13.071 1.00 0.77 H new ATOM 0 HG13 ILE A 11 -1.110 0.441 13.108 1.00 0.77 H new ATOM 0 HG21 ILE A 11 -4.048 1.421 13.631 1.00 0.99 H new ATOM 0 HG22 ILE A 11 -4.826 -0.080 13.075 1.00 0.99 H new ATOM 0 HG23 ILE A 11 -3.377 -0.158 14.105 1.00 0.99 H new ATOM 0 HD11 ILE A 11 0.086 2.056 11.703 1.00 0.97 H new ATOM 0 HD12 ILE A 11 -0.508 0.697 10.719 1.00 0.97 H new ATOM 0 HD13 ILE A 11 -1.358 2.260 10.682 1.00 0.97 H new ATOM 191 N GLN A 12 -4.961 -1.829 11.175 1.00 0.67 N ATOM 192 CA GLN A 12 -6.122 -2.682 11.379 1.00 0.76 C ATOM 193 C GLN A 12 -5.751 -4.168 11.268 1.00 0.86 C ATOM 194 O GLN A 12 -6.165 -4.965 12.105 1.00 1.08 O ATOM 195 CB GLN A 12 -7.251 -2.255 10.429 1.00 0.72 C ATOM 196 CG GLN A 12 -8.419 -3.246 10.472 1.00 1.72 C ATOM 197 CD GLN A 12 -9.652 -2.759 9.714 1.00 1.81 C ATOM 198 OE1 GLN A 12 -9.652 -1.694 9.107 1.00 2.30 O ATOM 199 NE2 GLN A 12 -10.716 -3.558 9.717 1.00 2.82 N ATOM 0 H GLN A 12 -5.103 -1.097 10.479 1.00 0.67 H new ATOM 0 HA GLN A 12 -6.495 -2.555 12.396 1.00 0.76 H new ATOM 0 HB2 GLN A 12 -7.604 -1.261 10.704 1.00 0.72 H new ATOM 0 HB3 GLN A 12 -6.867 -2.187 9.411 1.00 0.72 H new ATOM 0 HG2 GLN A 12 -8.095 -4.198 10.051 1.00 1.72 H new ATOM 0 HG3 GLN A 12 -8.690 -3.433 11.511 1.00 1.72 H new ATOM 0 HE21 GLN A 12 -10.691 -4.439 10.230 1.00 2.82 H new ATOM 0 HE22 GLN A 12 -11.557 -3.289 9.206 1.00 2.82 H new ATOM 208 N LEU A 13 -4.979 -4.552 10.246 1.00 0.76 N ATOM 209 CA LEU A 13 -4.469 -5.919 10.136 1.00 0.94 C ATOM 210 C LEU A 13 -3.395 -6.231 11.184 1.00 0.94 C ATOM 211 O LEU A 13 -3.308 -7.363 11.650 1.00 1.22 O ATOM 212 CB LEU A 13 -3.942 -6.184 8.718 1.00 0.94 C ATOM 213 CG LEU A 13 -5.081 -6.627 7.775 1.00 1.29 C ATOM 214 CD1 LEU A 13 -5.248 -5.726 6.547 1.00 2.11 C ATOM 215 CD2 LEU A 13 -4.828 -8.065 7.312 1.00 2.09 C ATOM 0 H LEU A 13 -4.695 -3.935 9.485 1.00 0.76 H new ATOM 0 HA LEU A 13 -5.305 -6.590 10.334 1.00 0.94 H new ATOM 0 HB2 LEU A 13 -3.472 -5.282 8.327 1.00 0.94 H new ATOM 0 HB3 LEU A 13 -3.172 -6.955 8.751 1.00 0.94 H new ATOM 0 HG LEU A 13 -6.005 -6.553 8.348 1.00 1.29 H new ATOM 0 HD11 LEU A 13 -6.066 -6.099 5.931 1.00 2.11 H new ATOM 0 HD12 LEU A 13 -5.471 -4.709 6.870 1.00 2.11 H new ATOM 0 HD13 LEU A 13 -4.326 -5.729 5.966 1.00 2.11 H new ATOM 0 HD21 LEU A 13 -5.631 -8.379 6.646 1.00 2.09 H new ATOM 0 HD22 LEU A 13 -3.877 -8.115 6.782 1.00 2.09 H new ATOM 0 HD23 LEU A 13 -4.795 -8.726 8.178 1.00 2.09 H new ATOM 227 N GLY A 14 -2.555 -5.255 11.528 1.00 0.73 N ATOM 228 CA GLY A 14 -1.478 -5.412 12.491 1.00 0.86 C ATOM 229 C GLY A 14 -0.254 -6.043 11.830 1.00 0.66 C ATOM 230 O GLY A 14 0.251 -7.057 12.305 1.00 0.57 O ATOM 0 H GLY A 14 -2.610 -4.316 11.134 1.00 0.73 H new ATOM 0 HA2 GLY A 14 -1.212 -4.441 12.909 1.00 0.86 H new ATOM 0 HA3 GLY A 14 -1.812 -6.035 13.320 1.00 0.86 H new ATOM 234 N LEU A 15 0.230 -5.441 10.736 1.00 0.69 N ATOM 235 CA LEU A 15 1.398 -5.926 9.994 1.00 0.54 C ATOM 236 C LEU A 15 2.437 -4.810 9.868 1.00 0.54 C ATOM 237 O LEU A 15 2.131 -3.654 10.158 1.00 0.69 O ATOM 238 CB LEU A 15 0.948 -6.428 8.612 1.00 0.58 C ATOM 239 CG LEU A 15 0.076 -7.694 8.689 1.00 0.67 C ATOM 240 CD1 LEU A 15 -0.632 -7.921 7.351 1.00 0.93 C ATOM 241 CD2 LEU A 15 0.911 -8.940 9.011 1.00 0.75 C ATOM 0 H LEU A 15 -0.182 -4.597 10.339 1.00 0.69 H new ATOM 0 HA LEU A 15 1.861 -6.754 10.530 1.00 0.54 H new ATOM 0 HB2 LEU A 15 0.390 -5.639 8.108 1.00 0.58 H new ATOM 0 HB3 LEU A 15 1.827 -6.635 8.002 1.00 0.58 H new ATOM 0 HG LEU A 15 -0.649 -7.540 9.488 1.00 0.67 H new ATOM 0 HD11 LEU A 15 -1.247 -8.819 7.413 1.00 0.93 H new ATOM 0 HD12 LEU A 15 -1.264 -7.063 7.124 1.00 0.93 H new ATOM 0 HD13 LEU A 15 0.111 -8.044 6.563 1.00 0.93 H new ATOM 0 HD21 LEU A 15 0.260 -9.813 9.057 1.00 0.75 H new ATOM 0 HD22 LEU A 15 1.660 -9.087 8.233 1.00 0.75 H new ATOM 0 HD23 LEU A 15 1.407 -8.807 9.972 1.00 0.75 H new ATOM 253 N ASN A 16 3.660 -5.129 9.421 1.00 0.49 N ATOM 254 CA ASN A 16 4.700 -4.141 9.123 1.00 0.54 C ATOM 255 C ASN A 16 4.819 -3.923 7.613 1.00 0.40 C ATOM 256 O ASN A 16 4.323 -4.714 6.809 1.00 0.36 O ATOM 257 CB ASN A 16 6.047 -4.490 9.776 1.00 0.64 C ATOM 258 CG ASN A 16 6.675 -5.780 9.264 1.00 0.64 C ATOM 259 OD1 ASN A 16 6.094 -6.474 8.442 1.00 1.49 O ATOM 260 ND2 ASN A 16 7.877 -6.108 9.725 1.00 1.47 N ATOM 0 H ASN A 16 3.955 -6.091 9.255 1.00 0.49 H new ATOM 0 HA ASN A 16 4.395 -3.195 9.570 1.00 0.54 H new ATOM 0 HB2 ASN A 16 6.743 -3.669 9.607 1.00 0.64 H new ATOM 0 HB3 ASN A 16 5.905 -4.571 10.854 1.00 0.64 H new ATOM 0 HD21 ASN A 16 8.336 -6.956 9.393 1.00 1.47 H new ATOM 0 HD22 ASN A 16 8.340 -5.512 10.411 1.00 1.47 H new ATOM 267 N GLN A 17 5.434 -2.796 7.234 1.00 0.36 N ATOM 268 CA GLN A 17 5.657 -2.451 5.834 1.00 0.32 C ATOM 269 C GLN A 17 6.357 -3.614 5.111 1.00 0.31 C ATOM 270 O GLN A 17 6.087 -3.850 3.941 1.00 0.34 O ATOM 271 CB GLN A 17 6.502 -1.172 5.716 1.00 0.43 C ATOM 272 CG GLN A 17 5.778 0.174 5.628 1.00 0.72 C ATOM 273 CD GLN A 17 6.796 1.297 5.374 1.00 1.11 C ATOM 274 OE1 GLN A 17 7.928 1.025 4.984 1.00 2.53 O ATOM 275 NE2 GLN A 17 6.435 2.541 5.658 1.00 0.61 N ATOM 0 H GLN A 17 5.789 -2.102 7.892 1.00 0.36 H new ATOM 0 HA GLN A 17 4.690 -2.268 5.366 1.00 0.32 H new ATOM 0 HB2 GLN A 17 7.169 -1.134 6.577 1.00 0.43 H new ATOM 0 HB3 GLN A 17 7.130 -1.270 4.830 1.00 0.43 H new ATOM 0 HG2 GLN A 17 5.042 0.149 4.825 1.00 0.72 H new ATOM 0 HG3 GLN A 17 5.234 0.366 6.553 1.00 0.72 H new ATOM 0 HE21 GLN A 17 5.487 2.736 5.980 1.00 0.61 H new ATOM 0 HE22 GLN A 17 7.105 3.303 5.554 1.00 0.61 H new ATOM 284 N ALA A 18 7.251 -4.337 5.798 1.00 0.37 N ATOM 285 CA ALA A 18 7.960 -5.476 5.225 1.00 0.43 C ATOM 286 C ALA A 18 6.990 -6.581 4.794 1.00 0.43 C ATOM 287 O ALA A 18 7.002 -6.979 3.633 1.00 0.46 O ATOM 288 CB ALA A 18 9.006 -6.002 6.208 1.00 0.57 C ATOM 0 H ALA A 18 7.500 -4.144 6.768 1.00 0.37 H new ATOM 0 HA ALA A 18 8.477 -5.137 4.327 1.00 0.43 H new ATOM 0 HB1 ALA A 18 9.526 -6.852 5.766 1.00 0.57 H new ATOM 0 HB2 ALA A 18 9.724 -5.213 6.432 1.00 0.57 H new ATOM 0 HB3 ALA A 18 8.514 -6.317 7.129 1.00 0.57 H new ATOM 294 N GLU A 19 6.121 -7.049 5.696 1.00 0.46 N ATOM 295 CA GLU A 19 5.067 -8.002 5.367 1.00 0.52 C ATOM 296 C GLU A 19 4.232 -7.494 4.208 1.00 0.48 C ATOM 297 O GLU A 19 3.960 -8.226 3.256 1.00 0.57 O ATOM 298 CB GLU A 19 4.184 -8.278 6.589 1.00 0.55 C ATOM 299 CG GLU A 19 4.818 -9.341 7.491 1.00 0.60 C ATOM 300 CD GLU A 19 4.518 -10.746 6.973 1.00 2.08 C ATOM 301 OE1 GLU A 19 5.143 -11.141 5.960 1.00 3.40 O ATOM 302 OE2 GLU A 19 3.628 -11.380 7.576 1.00 2.89 O ATOM 0 H GLU A 19 6.133 -6.773 6.678 1.00 0.46 H new ATOM 0 HA GLU A 19 5.536 -8.939 5.067 1.00 0.52 H new ATOM 0 HB2 GLU A 19 4.038 -7.357 7.153 1.00 0.55 H new ATOM 0 HB3 GLU A 19 3.199 -8.612 6.263 1.00 0.55 H new ATOM 0 HG2 GLU A 19 5.896 -9.189 7.537 1.00 0.60 H new ATOM 0 HG3 GLU A 19 4.438 -9.235 8.507 1.00 0.60 H new ATOM 309 N LEU A 20 3.821 -6.230 4.282 1.00 0.40 N ATOM 310 CA LEU A 20 3.114 -5.622 3.172 1.00 0.47 C ATOM 311 C LEU A 20 3.934 -5.768 1.874 1.00 0.41 C ATOM 312 O LEU A 20 3.403 -6.233 0.868 1.00 0.46 O ATOM 313 CB LEU A 20 2.681 -4.205 3.565 1.00 0.52 C ATOM 314 CG LEU A 20 1.894 -3.523 2.441 1.00 1.07 C ATOM 315 CD1 LEU A 20 0.746 -2.685 3.007 1.00 2.01 C ATOM 316 CD2 LEU A 20 2.838 -2.617 1.655 1.00 1.83 C ATOM 0 H LEU A 20 3.965 -5.621 5.087 1.00 0.40 H new ATOM 0 HA LEU A 20 2.183 -6.141 2.944 1.00 0.47 H new ATOM 0 HB2 LEU A 20 2.068 -4.248 4.465 1.00 0.52 H new ATOM 0 HB3 LEU A 20 3.561 -3.609 3.807 1.00 0.52 H new ATOM 0 HG LEU A 20 1.473 -4.291 1.792 1.00 1.07 H new ATOM 0 HD11 LEU A 20 0.203 -2.212 2.189 1.00 2.01 H new ATOM 0 HD12 LEU A 20 0.068 -3.328 3.568 1.00 2.01 H new ATOM 0 HD13 LEU A 20 1.148 -1.917 3.668 1.00 2.01 H new ATOM 0 HD21 LEU A 20 2.287 -2.127 0.852 1.00 1.83 H new ATOM 0 HD22 LEU A 20 3.257 -1.863 2.321 1.00 1.83 H new ATOM 0 HD23 LEU A 20 3.645 -3.214 1.230 1.00 1.83 H new ATOM 328 N ALA A 21 5.236 -5.474 1.900 1.00 0.35 N ATOM 329 CA ALA A 21 6.123 -5.658 0.756 1.00 0.36 C ATOM 330 C ALA A 21 6.133 -7.113 0.276 1.00 0.34 C ATOM 331 O ALA A 21 6.047 -7.363 -0.924 1.00 0.33 O ATOM 332 CB ALA A 21 7.545 -5.180 1.074 1.00 0.44 C ATOM 0 H ALA A 21 5.705 -5.099 2.724 1.00 0.35 H new ATOM 0 HA ALA A 21 5.733 -5.045 -0.056 1.00 0.36 H new ATOM 0 HB1 ALA A 21 8.183 -5.330 0.203 1.00 0.44 H new ATOM 0 HB2 ALA A 21 7.524 -4.121 1.330 1.00 0.44 H new ATOM 0 HB3 ALA A 21 7.941 -5.749 1.915 1.00 0.44 H new ATOM 338 N GLN A 22 6.233 -8.069 1.207 1.00 0.39 N ATOM 339 CA GLN A 22 6.199 -9.493 0.909 1.00 0.48 C ATOM 340 C GLN A 22 4.915 -9.846 0.157 1.00 0.46 C ATOM 341 O GLN A 22 4.994 -10.319 -0.975 1.00 0.51 O ATOM 342 CB GLN A 22 6.383 -10.335 2.187 1.00 0.79 C ATOM 343 CG GLN A 22 7.861 -10.444 2.610 1.00 1.24 C ATOM 344 CD GLN A 22 8.202 -9.947 4.019 1.00 2.14 C ATOM 345 OE1 GLN A 22 9.154 -9.190 4.183 1.00 3.56 O ATOM 346 NE2 GLN A 22 7.504 -10.377 5.067 1.00 2.74 N ATOM 0 H GLN A 22 6.341 -7.865 2.201 1.00 0.39 H new ATOM 0 HA GLN A 22 7.038 -9.735 0.256 1.00 0.48 H new ATOM 0 HB2 GLN A 22 5.807 -9.890 2.998 1.00 0.79 H new ATOM 0 HB3 GLN A 22 5.980 -11.334 2.022 1.00 0.79 H new ATOM 0 HG2 GLN A 22 8.163 -11.489 2.533 1.00 1.24 H new ATOM 0 HG3 GLN A 22 8.464 -9.885 1.895 1.00 1.24 H new ATOM 0 HE21 GLN A 22 6.713 -11.006 4.930 1.00 2.74 H new ATOM 0 HE22 GLN A 22 7.760 -10.077 6.008 1.00 2.74 H new ATOM 355 N LYS A 23 3.735 -9.605 0.740 1.00 0.52 N ATOM 356 CA LYS A 23 2.489 -9.954 0.052 1.00 0.61 C ATOM 357 C LYS A 23 2.264 -9.137 -1.232 1.00 0.56 C ATOM 358 O LYS A 23 1.595 -9.618 -2.141 1.00 0.71 O ATOM 359 CB LYS A 23 1.268 -10.017 0.993 1.00 0.90 C ATOM 360 CG LYS A 23 1.074 -8.807 1.919 1.00 1.54 C ATOM 361 CD LYS A 23 1.172 -9.185 3.408 1.00 1.83 C ATOM 362 CE LYS A 23 -0.097 -9.817 4.005 1.00 1.72 C ATOM 363 NZ LYS A 23 -1.274 -8.917 3.943 1.00 3.14 N ATOM 0 H LYS A 23 3.617 -9.182 1.661 1.00 0.52 H new ATOM 0 HA LYS A 23 2.612 -10.981 -0.293 1.00 0.61 H new ATOM 0 HB2 LYS A 23 0.371 -10.133 0.385 1.00 0.90 H new ATOM 0 HB3 LYS A 23 1.354 -10.912 1.609 1.00 0.90 H new ATOM 0 HG2 LYS A 23 1.826 -8.052 1.688 1.00 1.54 H new ATOM 0 HG3 LYS A 23 0.101 -8.357 1.725 1.00 1.54 H new ATOM 0 HD2 LYS A 23 2.001 -9.881 3.536 1.00 1.83 H new ATOM 0 HD3 LYS A 23 1.416 -8.289 3.979 1.00 1.83 H new ATOM 0 HE2 LYS A 23 -0.323 -10.740 3.471 1.00 1.72 H new ATOM 0 HE3 LYS A 23 0.092 -10.088 5.044 1.00 1.72 H new ATOM 0 HZ1 LYS A 23 -2.032 -9.295 4.546 1.00 3.14 H new ATOM 0 HZ2 LYS A 23 -1.005 -7.970 4.278 1.00 3.14 H new ATOM 0 HZ3 LYS A 23 -1.611 -8.854 2.961 1.00 3.14 H new ATOM 377 N VAL A 24 2.838 -7.933 -1.343 1.00 0.44 N ATOM 378 CA VAL A 24 2.851 -7.187 -2.603 1.00 0.47 C ATOM 379 C VAL A 24 3.830 -7.799 -3.613 1.00 0.51 C ATOM 380 O VAL A 24 3.636 -7.659 -4.818 1.00 0.66 O ATOM 381 CB VAL A 24 3.193 -5.714 -2.327 1.00 0.44 C ATOM 382 CG1 VAL A 24 3.342 -4.895 -3.615 1.00 0.51 C ATOM 383 CG2 VAL A 24 2.068 -5.062 -1.529 1.00 0.50 C ATOM 0 H VAL A 24 3.301 -7.454 -0.570 1.00 0.44 H new ATOM 0 HA VAL A 24 1.858 -7.245 -3.048 1.00 0.47 H new ATOM 0 HB VAL A 24 4.138 -5.717 -1.783 1.00 0.44 H new ATOM 0 HG11 VAL A 24 3.583 -3.862 -3.364 1.00 0.51 H new ATOM 0 HG12 VAL A 24 4.142 -5.317 -4.224 1.00 0.51 H new ATOM 0 HG13 VAL A 24 2.407 -4.923 -4.174 1.00 0.51 H new ATOM 0 HG21 VAL A 24 2.316 -4.018 -1.336 1.00 0.50 H new ATOM 0 HG22 VAL A 24 1.140 -5.115 -2.098 1.00 0.50 H new ATOM 0 HG23 VAL A 24 1.943 -5.586 -0.581 1.00 0.50 H new ATOM 393 N GLY A 25 4.904 -8.432 -3.141 1.00 0.45 N ATOM 394 CA GLY A 25 6.001 -8.872 -3.983 1.00 0.54 C ATOM 395 C GLY A 25 6.835 -7.671 -4.423 1.00 0.60 C ATOM 396 O GLY A 25 7.103 -7.488 -5.608 1.00 0.88 O ATOM 0 H GLY A 25 5.032 -8.653 -2.153 1.00 0.45 H new ATOM 0 HA2 GLY A 25 6.626 -9.580 -3.439 1.00 0.54 H new ATOM 0 HA3 GLY A 25 5.613 -9.395 -4.857 1.00 0.54 H new ATOM 400 N THR A 26 7.263 -6.849 -3.462 1.00 0.43 N ATOM 401 CA THR A 26 8.210 -5.766 -3.694 1.00 0.47 C ATOM 402 C THR A 26 9.099 -5.602 -2.464 1.00 0.49 C ATOM 403 O THR A 26 9.180 -6.500 -1.627 1.00 0.54 O ATOM 404 CB THR A 26 7.472 -4.473 -4.089 1.00 0.48 C ATOM 405 OG1 THR A 26 8.377 -3.512 -4.605 1.00 0.56 O ATOM 406 CG2 THR A 26 6.694 -3.848 -2.928 1.00 0.46 C ATOM 0 H THR A 26 6.956 -6.921 -2.492 1.00 0.43 H new ATOM 0 HA THR A 26 8.859 -6.008 -4.536 1.00 0.47 H new ATOM 0 HB THR A 26 6.754 -4.764 -4.856 1.00 0.48 H new ATOM 0 HG1 THR A 26 7.887 -2.700 -4.851 1.00 0.56 H new ATOM 0 HG21 THR A 26 6.196 -2.941 -3.270 1.00 0.46 H new ATOM 0 HG22 THR A 26 5.949 -4.556 -2.566 1.00 0.46 H new ATOM 0 HG23 THR A 26 7.382 -3.601 -2.120 1.00 0.46 H new ATOM 414 N THR A 27 9.769 -4.454 -2.368 1.00 0.53 N ATOM 415 CA THR A 27 10.718 -4.148 -1.310 1.00 0.56 C ATOM 416 C THR A 27 10.152 -3.072 -0.385 1.00 0.48 C ATOM 417 O THR A 27 9.514 -2.125 -0.847 1.00 0.53 O ATOM 418 CB THR A 27 12.052 -3.699 -1.919 1.00 0.67 C ATOM 419 OG1 THR A 27 11.895 -2.489 -2.647 1.00 0.98 O ATOM 420 CG2 THR A 27 12.624 -4.794 -2.829 1.00 1.07 C ATOM 0 H THR A 27 9.661 -3.696 -3.042 1.00 0.53 H new ATOM 0 HA THR A 27 10.893 -5.046 -0.717 1.00 0.56 H new ATOM 0 HB THR A 27 12.752 -3.521 -1.103 1.00 0.67 H new ATOM 0 HG1 THR A 27 12.758 -2.220 -3.025 1.00 0.98 H new ATOM 0 HG21 THR A 27 13.571 -4.458 -3.252 1.00 1.07 H new ATOM 0 HG22 THR A 27 12.788 -5.701 -2.248 1.00 1.07 H new ATOM 0 HG23 THR A 27 11.920 -5.002 -3.635 1.00 1.07 H new ATOM 428 N GLN A 28 10.423 -3.198 0.921 1.00 0.48 N ATOM 429 CA GLN A 28 10.019 -2.214 1.917 1.00 0.51 C ATOM 430 C GLN A 28 10.383 -0.800 1.456 1.00 0.59 C ATOM 431 O GLN A 28 9.577 0.107 1.600 1.00 0.63 O ATOM 432 CB GLN A 28 10.659 -2.530 3.274 1.00 0.63 C ATOM 433 CG GLN A 28 10.066 -1.652 4.392 1.00 0.80 C ATOM 434 CD GLN A 28 11.130 -1.188 5.381 1.00 1.17 C ATOM 435 OE1 GLN A 28 12.109 -0.563 4.992 1.00 2.63 O ATOM 436 NE2 GLN A 28 10.965 -1.499 6.664 1.00 1.70 N ATOM 0 H GLN A 28 10.931 -3.991 1.311 1.00 0.48 H new ATOM 0 HA GLN A 28 8.936 -2.263 2.033 1.00 0.51 H new ATOM 0 HB2 GLN A 28 10.505 -3.582 3.515 1.00 0.63 H new ATOM 0 HB3 GLN A 28 11.736 -2.371 3.216 1.00 0.63 H new ATOM 0 HG2 GLN A 28 9.579 -0.783 3.950 1.00 0.80 H new ATOM 0 HG3 GLN A 28 9.297 -2.213 4.924 1.00 0.80 H new ATOM 0 HE21 GLN A 28 10.140 -2.020 6.960 1.00 1.70 H new ATOM 0 HE22 GLN A 28 11.664 -1.216 7.351 1.00 1.70 H new ATOM 445 N GLN A 29 11.566 -0.601 0.867 1.00 0.69 N ATOM 446 CA GLN A 29 11.945 0.706 0.345 1.00 0.81 C ATOM 447 C GLN A 29 10.875 1.266 -0.602 1.00 0.80 C ATOM 448 O GLN A 29 10.458 2.417 -0.469 1.00 0.82 O ATOM 449 CB GLN A 29 13.309 0.634 -0.364 1.00 0.98 C ATOM 450 CG GLN A 29 14.329 1.577 0.285 1.00 2.47 C ATOM 451 CD GLN A 29 15.375 2.023 -0.729 1.00 2.81 C ATOM 452 OE1 GLN A 29 16.279 1.270 -1.074 1.00 3.60 O ATOM 453 NE2 GLN A 29 15.239 3.243 -1.240 1.00 3.06 N ATOM 0 H GLN A 29 12.271 -1.327 0.742 1.00 0.69 H new ATOM 0 HA GLN A 29 12.028 1.387 1.192 1.00 0.81 H new ATOM 0 HB2 GLN A 29 13.684 -0.389 -0.330 1.00 0.98 H new ATOM 0 HB3 GLN A 29 13.188 0.895 -1.415 1.00 0.98 H new ATOM 0 HG2 GLN A 29 13.817 2.448 0.693 1.00 2.47 H new ATOM 0 HG3 GLN A 29 14.817 1.074 1.120 1.00 2.47 H new ATOM 0 HE21 GLN A 29 14.475 3.843 -0.930 1.00 3.06 H new ATOM 0 HE22 GLN A 29 15.899 3.578 -1.942 1.00 3.06 H new ATOM 462 N SER A 30 10.421 0.451 -1.562 1.00 0.86 N ATOM 463 CA SER A 30 9.391 0.889 -2.491 1.00 0.95 C ATOM 464 C SER A 30 8.112 1.251 -1.732 1.00 0.82 C ATOM 465 O SER A 30 7.438 2.215 -2.091 1.00 0.84 O ATOM 466 CB SER A 30 9.114 -0.176 -3.556 1.00 1.12 C ATOM 467 OG SER A 30 10.244 -0.404 -4.380 1.00 1.37 O ATOM 0 H SER A 30 10.751 -0.503 -1.709 1.00 0.86 H new ATOM 0 HA SER A 30 9.752 1.779 -3.005 1.00 0.95 H new ATOM 0 HB2 SER A 30 8.824 -1.108 -3.071 1.00 1.12 H new ATOM 0 HB3 SER A 30 8.272 0.138 -4.173 1.00 1.12 H new ATOM 0 HG SER A 30 10.844 -1.044 -3.943 1.00 1.37 H new ATOM 473 N ILE A 31 7.787 0.479 -0.693 1.00 0.75 N ATOM 474 CA ILE A 31 6.635 0.732 0.159 1.00 0.68 C ATOM 475 C ILE A 31 6.782 2.070 0.903 1.00 0.54 C ATOM 476 O ILE A 31 5.923 2.935 0.769 1.00 0.55 O ATOM 477 CB ILE A 31 6.404 -0.474 1.086 1.00 0.74 C ATOM 478 CG1 ILE A 31 6.185 -1.784 0.305 1.00 1.06 C ATOM 479 CG2 ILE A 31 5.249 -0.208 2.050 1.00 0.82 C ATOM 480 CD1 ILE A 31 5.102 -1.708 -0.780 1.00 0.76 C ATOM 0 H ILE A 31 8.324 -0.345 -0.421 1.00 0.75 H new ATOM 0 HA ILE A 31 5.738 0.839 -0.450 1.00 0.68 H new ATOM 0 HB ILE A 31 7.316 -0.605 1.669 1.00 0.74 H new ATOM 0 HG12 ILE A 31 7.127 -2.076 -0.160 1.00 1.06 H new ATOM 0 HG13 ILE A 31 5.920 -2.572 1.010 1.00 1.06 H new ATOM 0 HG21 ILE A 31 5.106 -1.075 2.694 1.00 0.82 H new ATOM 0 HG22 ILE A 31 5.479 0.664 2.662 1.00 0.82 H new ATOM 0 HG23 ILE A 31 4.337 -0.023 1.483 1.00 0.82 H new ATOM 0 HD11 ILE A 31 5.017 -2.674 -1.277 1.00 0.76 H new ATOM 0 HD12 ILE A 31 4.147 -1.450 -0.323 1.00 0.76 H new ATOM 0 HD13 ILE A 31 5.372 -0.946 -1.511 1.00 0.76 H new ATOM 492 N GLU A 32 7.874 2.284 1.642 1.00 0.54 N ATOM 493 CA GLU A 32 8.144 3.539 2.340 1.00 0.59 C ATOM 494 C GLU A 32 8.032 4.721 1.375 1.00 0.67 C ATOM 495 O GLU A 32 7.343 5.712 1.630 1.00 0.69 O ATOM 496 CB GLU A 32 9.545 3.500 2.970 1.00 0.71 C ATOM 497 CG GLU A 32 9.783 4.712 3.886 1.00 1.08 C ATOM 498 CD GLU A 32 8.999 4.554 5.184 1.00 2.69 C ATOM 499 OE1 GLU A 32 9.516 3.866 6.086 1.00 3.59 O ATOM 500 OE2 GLU A 32 7.845 5.031 5.239 1.00 3.90 O ATOM 0 H GLU A 32 8.602 1.582 1.772 1.00 0.54 H new ATOM 0 HA GLU A 32 7.404 3.665 3.130 1.00 0.59 H new ATOM 0 HB2 GLU A 32 9.662 2.580 3.543 1.00 0.71 H new ATOM 0 HB3 GLU A 32 10.299 3.483 2.183 1.00 0.71 H new ATOM 0 HG2 GLU A 32 10.846 4.808 4.105 1.00 1.08 H new ATOM 0 HG3 GLU A 32 9.478 5.627 3.378 1.00 1.08 H new ATOM 507 N GLN A 33 8.705 4.613 0.226 1.00 0.77 N ATOM 508 CA GLN A 33 8.593 5.644 -0.785 1.00 0.88 C ATOM 509 C GLN A 33 7.125 5.852 -1.222 1.00 0.75 C ATOM 510 O GLN A 33 6.772 6.946 -1.667 1.00 0.70 O ATOM 511 CB GLN A 33 9.592 5.389 -1.932 1.00 1.20 C ATOM 512 CG GLN A 33 11.039 5.801 -1.570 1.00 3.35 C ATOM 513 CD GLN A 33 12.070 4.671 -1.562 1.00 4.23 C ATOM 514 OE1 GLN A 33 12.779 4.469 -0.581 1.00 5.77 O ATOM 515 NE2 GLN A 33 12.243 3.969 -2.679 1.00 3.86 N ATOM 0 H GLN A 33 9.319 3.835 -0.016 1.00 0.77 H new ATOM 0 HA GLN A 33 8.884 6.605 -0.360 1.00 0.88 H new ATOM 0 HB2 GLN A 33 9.575 4.331 -2.194 1.00 1.20 H new ATOM 0 HB3 GLN A 33 9.272 5.941 -2.816 1.00 1.20 H new ATOM 0 HG2 GLN A 33 11.368 6.562 -2.277 1.00 3.35 H new ATOM 0 HG3 GLN A 33 11.029 6.265 -0.584 1.00 3.35 H new ATOM 0 HE21 GLN A 33 11.648 4.145 -3.489 1.00 3.86 H new ATOM 0 HE22 GLN A 33 12.970 3.255 -2.725 1.00 3.86 H new ATOM 524 N LEU A 34 6.258 4.837 -1.104 1.00 0.86 N ATOM 525 CA LEU A 34 4.869 4.953 -1.538 1.00 0.80 C ATOM 526 C LEU A 34 4.133 5.733 -0.470 1.00 0.72 C ATOM 527 O LEU A 34 3.397 6.670 -0.772 1.00 0.77 O ATOM 528 CB LEU A 34 4.225 3.578 -1.778 1.00 0.88 C ATOM 529 CG LEU A 34 2.979 3.590 -2.687 1.00 0.96 C ATOM 530 CD1 LEU A 34 1.852 4.540 -2.312 1.00 1.81 C ATOM 531 CD2 LEU A 34 3.401 3.880 -4.145 1.00 2.49 C ATOM 0 H LEU A 34 6.500 3.928 -0.710 1.00 0.86 H new ATOM 0 HA LEU A 34 4.817 5.471 -2.495 1.00 0.80 H new ATOM 0 HB2 LEU A 34 4.971 2.916 -2.219 1.00 0.88 H new ATOM 0 HB3 LEU A 34 3.949 3.150 -0.814 1.00 0.88 H new ATOM 0 HG LEU A 34 2.558 2.593 -2.554 1.00 0.96 H new ATOM 0 HD11 LEU A 34 1.041 4.445 -3.034 1.00 1.81 H new ATOM 0 HD12 LEU A 34 1.483 4.292 -1.317 1.00 1.81 H new ATOM 0 HD13 LEU A 34 2.224 5.565 -2.316 1.00 1.81 H new ATOM 0 HD21 LEU A 34 2.518 3.888 -4.785 1.00 2.49 H new ATOM 0 HD22 LEU A 34 3.894 4.851 -4.195 1.00 2.49 H new ATOM 0 HD23 LEU A 34 4.089 3.106 -4.485 1.00 2.49 H new ATOM 543 N GLU A 35 4.413 5.406 0.790 1.00 0.67 N ATOM 544 CA GLU A 35 3.963 6.209 1.902 1.00 0.65 C ATOM 545 C GLU A 35 4.363 7.689 1.702 1.00 0.65 C ATOM 546 O GLU A 35 3.515 8.560 1.884 1.00 0.80 O ATOM 547 CB GLU A 35 4.419 5.601 3.239 1.00 0.68 C ATOM 548 CG GLU A 35 3.429 4.574 3.826 1.00 0.90 C ATOM 549 CD GLU A 35 3.416 3.205 3.153 1.00 1.62 C ATOM 550 OE1 GLU A 35 2.895 3.123 2.021 1.00 2.99 O ATOM 551 OE2 GLU A 35 3.854 2.254 3.841 1.00 2.54 O ATOM 0 H GLU A 35 4.954 4.583 1.057 1.00 0.67 H new ATOM 0 HA GLU A 35 2.874 6.202 1.940 1.00 0.65 H new ATOM 0 HB2 GLU A 35 5.386 5.119 3.097 1.00 0.68 H new ATOM 0 HB3 GLU A 35 4.566 6.404 3.961 1.00 0.68 H new ATOM 0 HG2 GLU A 35 3.661 4.437 4.882 1.00 0.90 H new ATOM 0 HG3 GLU A 35 2.425 4.994 3.772 1.00 0.90 H new ATOM 558 N ASN A 36 5.585 8.015 1.258 1.00 0.62 N ATOM 559 CA ASN A 36 5.903 9.426 0.962 1.00 0.73 C ATOM 560 C ASN A 36 5.289 9.963 -0.342 1.00 0.71 C ATOM 561 O ASN A 36 5.435 11.144 -0.648 1.00 0.82 O ATOM 562 CB ASN A 36 7.391 9.773 1.131 1.00 1.03 C ATOM 563 CG ASN A 36 8.299 9.508 -0.072 1.00 1.62 C ATOM 564 OD1 ASN A 36 8.002 9.855 -1.210 1.00 3.13 O ATOM 565 ND2 ASN A 36 9.471 8.936 0.186 1.00 1.66 N ATOM 0 H ASN A 36 6.345 7.354 1.099 1.00 0.62 H new ATOM 0 HA ASN A 36 5.388 9.981 1.746 1.00 0.73 H new ATOM 0 HB2 ASN A 36 7.467 10.829 1.389 1.00 1.03 H new ATOM 0 HB3 ASN A 36 7.778 9.209 1.980 1.00 1.03 H new ATOM 0 HD21 ASN A 36 10.139 8.780 -0.569 1.00 1.66 H new ATOM 0 HD22 ASN A 36 9.702 8.653 1.138 1.00 1.66 H new ATOM 572 N GLY A 37 4.557 9.132 -1.087 1.00 0.77 N ATOM 573 CA GLY A 37 3.822 9.532 -2.274 1.00 1.11 C ATOM 574 C GLY A 37 4.746 9.819 -3.455 1.00 0.89 C ATOM 575 O GLY A 37 4.547 10.799 -4.169 1.00 1.04 O ATOM 0 H GLY A 37 4.461 8.140 -0.871 1.00 0.77 H new ATOM 0 HA2 GLY A 37 3.120 8.744 -2.547 1.00 1.11 H new ATOM 0 HA3 GLY A 37 3.232 10.421 -2.052 1.00 1.11 H new ATOM 579 N LYS A 38 5.705 8.926 -3.736 1.00 1.41 N ATOM 580 CA LYS A 38 6.622 9.127 -4.856 1.00 2.26 C ATOM 581 C LYS A 38 5.991 8.953 -6.252 1.00 2.01 C ATOM 582 O LYS A 38 6.696 9.104 -7.249 1.00 2.64 O ATOM 583 CB LYS A 38 7.866 8.242 -4.713 1.00 3.26 C ATOM 584 CG LYS A 38 7.581 6.740 -4.891 1.00 4.63 C ATOM 585 CD LYS A 38 8.748 6.031 -5.599 1.00 5.70 C ATOM 586 CE LYS A 38 8.484 5.850 -7.107 1.00 7.33 C ATOM 587 NZ LYS A 38 9.556 6.406 -7.958 1.00 7.99 N ATOM 0 H LYS A 38 5.862 8.068 -3.207 1.00 1.41 H new ATOM 0 HA LYS A 38 6.908 10.177 -4.798 1.00 2.26 H new ATOM 0 HB2 LYS A 38 8.608 8.552 -5.449 1.00 3.26 H new ATOM 0 HB3 LYS A 38 8.306 8.405 -3.729 1.00 3.26 H new ATOM 0 HG2 LYS A 38 7.411 6.282 -3.917 1.00 4.63 H new ATOM 0 HG3 LYS A 38 6.667 6.607 -5.469 1.00 4.63 H new ATOM 0 HD2 LYS A 38 9.662 6.608 -5.458 1.00 5.70 H new ATOM 0 HD3 LYS A 38 8.912 5.056 -5.140 1.00 5.70 H new ATOM 0 HE2 LYS A 38 8.371 4.788 -7.324 1.00 7.33 H new ATOM 0 HE3 LYS A 38 7.540 6.330 -7.364 1.00 7.33 H new ATOM 0 HZ1 LYS A 38 9.319 6.253 -8.959 1.00 7.99 H new ATOM 0 HZ2 LYS A 38 9.650 7.426 -7.777 1.00 7.99 H new ATOM 0 HZ3 LYS A 38 10.455 5.931 -7.738 1.00 7.99 H new ATOM 601 N THR A 39 4.717 8.558 -6.362 1.00 1.40 N ATOM 602 CA THR A 39 4.007 8.441 -7.629 1.00 1.44 C ATOM 603 C THR A 39 2.499 8.495 -7.394 1.00 1.34 C ATOM 604 O THR A 39 2.042 8.281 -6.273 1.00 1.34 O ATOM 605 CB THR A 39 4.416 7.153 -8.363 1.00 1.75 C ATOM 606 OG1 THR A 39 3.715 7.035 -9.592 1.00 3.24 O ATOM 607 CG2 THR A 39 4.190 5.871 -7.554 1.00 1.10 C ATOM 0 H THR A 39 4.146 8.308 -5.555 1.00 1.40 H new ATOM 0 HA THR A 39 4.280 9.283 -8.266 1.00 1.44 H new ATOM 0 HB THR A 39 5.489 7.250 -8.528 1.00 1.75 H new ATOM 0 HG1 THR A 39 3.988 6.211 -10.047 1.00 3.24 H new ATOM 0 HG21 THR A 39 4.504 5.009 -8.143 1.00 1.10 H new ATOM 0 HG22 THR A 39 4.773 5.914 -6.634 1.00 1.10 H new ATOM 0 HG23 THR A 39 3.132 5.777 -7.309 1.00 1.10 H new ATOM 615 N LYS A 40 1.745 8.720 -8.475 1.00 1.56 N ATOM 616 CA LYS A 40 0.291 8.652 -8.488 1.00 1.77 C ATOM 617 C LYS A 40 -0.194 7.203 -8.618 1.00 1.53 C ATOM 618 O LYS A 40 -1.106 6.788 -7.910 1.00 1.67 O ATOM 619 CB LYS A 40 -0.274 9.565 -9.591 1.00 2.31 C ATOM 620 CG LYS A 40 -0.046 9.083 -11.036 1.00 2.99 C ATOM 621 CD LYS A 40 -0.508 10.167 -12.021 1.00 3.64 C ATOM 622 CE LYS A 40 -0.826 9.627 -13.425 1.00 4.98 C ATOM 623 NZ LYS A 40 0.295 8.877 -14.028 1.00 5.52 N ATOM 0 H LYS A 40 2.144 8.959 -9.383 1.00 1.56 H new ATOM 0 HA LYS A 40 -0.089 9.019 -7.534 1.00 1.77 H new ATOM 0 HB2 LYS A 40 -1.346 9.679 -9.430 1.00 2.31 H new ATOM 0 HB3 LYS A 40 0.171 10.554 -9.482 1.00 2.31 H new ATOM 0 HG2 LYS A 40 1.009 8.861 -11.193 1.00 2.99 H new ATOM 0 HG3 LYS A 40 -0.596 8.159 -11.213 1.00 2.99 H new ATOM 0 HD2 LYS A 40 -1.395 10.657 -11.620 1.00 3.64 H new ATOM 0 HD3 LYS A 40 0.268 10.928 -12.101 1.00 3.64 H new ATOM 0 HE2 LYS A 40 -1.700 8.978 -13.368 1.00 4.98 H new ATOM 0 HE3 LYS A 40 -1.089 10.460 -14.077 1.00 4.98 H new ATOM 0 HZ1 LYS A 40 0.019 8.540 -14.972 1.00 5.52 H new ATOM 0 HZ2 LYS A 40 1.124 9.499 -14.112 1.00 5.52 H new ATOM 0 HZ3 LYS A 40 0.532 8.063 -13.425 1.00 5.52 H new ATOM 637 N ARG A 41 0.398 6.439 -9.548 1.00 1.32 N ATOM 638 CA ARG A 41 0.022 5.061 -9.838 1.00 1.10 C ATOM 639 C ARG A 41 1.315 4.252 -10.017 1.00 0.83 C ATOM 640 O ARG A 41 1.995 4.437 -11.025 1.00 1.00 O ATOM 641 CB ARG A 41 -0.900 4.999 -11.076 1.00 1.35 C ATOM 642 CG ARG A 41 -1.439 3.577 -11.323 1.00 1.33 C ATOM 643 CD ARG A 41 -2.840 3.552 -11.961 1.00 1.91 C ATOM 644 NE ARG A 41 -2.847 3.879 -13.398 1.00 1.99 N ATOM 645 CZ ARG A 41 -3.936 4.269 -14.093 1.00 2.64 C ATOM 646 NH1 ARG A 41 -5.090 4.525 -13.465 1.00 3.79 N ATOM 647 NH2 ARG A 41 -3.870 4.401 -15.423 1.00 2.97 N ATOM 0 H ARG A 41 1.167 6.776 -10.128 1.00 1.32 H new ATOM 0 HA ARG A 41 -0.552 4.629 -9.018 1.00 1.10 H new ATOM 0 HB2 ARG A 41 -1.736 5.685 -10.940 1.00 1.35 H new ATOM 0 HB3 ARG A 41 -0.350 5.336 -11.955 1.00 1.35 H new ATOM 0 HG2 ARG A 41 -0.744 3.041 -11.970 1.00 1.33 H new ATOM 0 HG3 ARG A 41 -1.471 3.040 -10.375 1.00 1.33 H new ATOM 0 HD2 ARG A 41 -3.275 2.562 -11.821 1.00 1.91 H new ATOM 0 HD3 ARG A 41 -3.481 4.259 -11.434 1.00 1.91 H new ATOM 0 HE ARG A 41 -1.964 3.805 -13.904 1.00 1.99 H new ATOM 0 HH11 ARG A 41 -5.152 4.426 -12.452 1.00 3.79 H new ATOM 0 HH12 ARG A 41 -5.907 4.819 -14.000 1.00 3.79 H new ATOM 0 HH21 ARG A 41 -2.996 4.207 -15.912 1.00 2.97 H new ATOM 0 HH22 ARG A 41 -4.694 4.696 -15.948 1.00 2.97 H new ATOM 661 N PRO A 42 1.701 3.410 -9.045 1.00 0.65 N ATOM 662 CA PRO A 42 2.828 2.505 -9.167 1.00 0.66 C ATOM 663 C PRO A 42 2.443 1.282 -9.997 1.00 0.61 C ATOM 664 O PRO A 42 1.276 1.035 -10.287 1.00 0.67 O ATOM 665 CB PRO A 42 3.156 2.062 -7.737 1.00 0.76 C ATOM 666 CG PRO A 42 1.783 2.069 -7.070 1.00 0.81 C ATOM 667 CD PRO A 42 1.027 3.199 -7.780 1.00 0.73 C ATOM 0 HA PRO A 42 3.673 2.988 -9.658 1.00 0.66 H new ATOM 0 HB2 PRO A 42 3.615 1.073 -7.713 1.00 0.76 H new ATOM 0 HB3 PRO A 42 3.849 2.747 -7.248 1.00 0.76 H new ATOM 0 HG2 PRO A 42 1.276 1.112 -7.192 1.00 0.81 H new ATOM 0 HG3 PRO A 42 1.861 2.254 -5.999 1.00 0.81 H new ATOM 0 HD2 PRO A 42 -0.017 2.929 -7.937 1.00 0.73 H new ATOM 0 HD3 PRO A 42 1.035 4.109 -7.179 1.00 0.73 H new ATOM 675 N ARG A 43 3.455 0.476 -10.312 1.00 0.63 N ATOM 676 CA ARG A 43 3.289 -0.818 -10.954 1.00 0.65 C ATOM 677 C ARG A 43 2.495 -1.782 -10.082 1.00 0.54 C ATOM 678 O ARG A 43 1.629 -2.487 -10.587 1.00 0.57 O ATOM 679 CB ARG A 43 4.672 -1.378 -11.331 1.00 0.80 C ATOM 680 CG ARG A 43 5.550 -1.668 -10.097 1.00 2.49 C ATOM 681 CD ARG A 43 7.054 -1.634 -10.416 1.00 3.57 C ATOM 682 NE ARG A 43 7.874 -1.449 -9.201 1.00 5.30 N ATOM 683 CZ ARG A 43 7.992 -0.295 -8.518 1.00 6.75 C ATOM 684 NH1 ARG A 43 7.310 0.779 -8.929 1.00 6.94 N ATOM 685 NH2 ARG A 43 8.780 -0.212 -7.438 1.00 8.53 N ATOM 0 H ARG A 43 4.429 0.712 -10.123 1.00 0.63 H new ATOM 0 HA ARG A 43 2.706 -0.691 -11.866 1.00 0.65 H new ATOM 0 HB2 ARG A 43 4.544 -2.296 -11.905 1.00 0.80 H new ATOM 0 HB3 ARG A 43 5.184 -0.666 -11.978 1.00 0.80 H new ATOM 0 HG2 ARG A 43 5.331 -0.935 -9.320 1.00 2.49 H new ATOM 0 HG3 ARG A 43 5.291 -2.647 -9.694 1.00 2.49 H new ATOM 0 HD2 ARG A 43 7.341 -2.563 -10.909 1.00 3.57 H new ATOM 0 HD3 ARG A 43 7.258 -0.825 -11.117 1.00 3.57 H new ATOM 0 HE ARG A 43 8.390 -2.257 -8.853 1.00 5.30 H new ATOM 0 HH11 ARG A 43 6.709 0.718 -9.751 1.00 6.94 H new ATOM 0 HH12 ARG A 43 7.390 1.660 -8.420 1.00 6.94 H new ATOM 0 HH21 ARG A 43 9.301 -1.030 -7.123 1.00 8.53 H new ATOM 0 HH22 ARG A 43 8.859 0.669 -6.931 1.00 8.53 H new ATOM 699 N PHE A 44 2.771 -1.801 -8.774 1.00 0.47 N ATOM 700 CA PHE A 44 2.183 -2.785 -7.876 1.00 0.40 C ATOM 701 C PHE A 44 0.858 -2.297 -7.300 1.00 0.41 C ATOM 702 O PHE A 44 0.433 -2.771 -6.248 1.00 0.41 O ATOM 703 CB PHE A 44 3.189 -3.140 -6.773 1.00 0.36 C ATOM 704 CG PHE A 44 3.844 -1.955 -6.085 1.00 0.37 C ATOM 705 CD1 PHE A 44 3.086 -1.062 -5.303 1.00 1.67 C ATOM 706 CD2 PHE A 44 5.233 -1.768 -6.202 1.00 1.91 C ATOM 707 CE1 PHE A 44 3.703 0.044 -4.696 1.00 1.63 C ATOM 708 CE2 PHE A 44 5.849 -0.674 -5.577 1.00 2.00 C ATOM 709 CZ PHE A 44 5.085 0.245 -4.837 1.00 0.66 C ATOM 0 H PHE A 44 3.401 -1.141 -8.318 1.00 0.47 H new ATOM 0 HA PHE A 44 1.958 -3.688 -8.443 1.00 0.40 H new ATOM 0 HB2 PHE A 44 2.680 -3.740 -6.019 1.00 0.36 H new ATOM 0 HB3 PHE A 44 3.970 -3.766 -7.205 1.00 0.36 H new ATOM 0 HD1 PHE A 44 2.027 -1.228 -5.170 1.00 1.67 H new ATOM 0 HD2 PHE A 44 5.826 -2.467 -6.773 1.00 1.91 H new ATOM 0 HE1 PHE A 44 3.113 0.741 -4.120 1.00 1.63 H new ATOM 0 HE2 PHE A 44 6.917 -0.537 -5.665 1.00 2.00 H new ATOM 0 HZ PHE A 44 5.559 1.101 -4.379 1.00 0.66 H new ATOM 719 N LEU A 45 0.214 -1.316 -7.937 1.00 0.47 N ATOM 720 CA LEU A 45 -1.030 -0.778 -7.400 1.00 0.54 C ATOM 721 C LEU A 45 -2.091 -1.886 -7.211 1.00 0.52 C ATOM 722 O LEU A 45 -2.644 -1.990 -6.115 1.00 0.52 O ATOM 723 CB LEU A 45 -1.475 0.439 -8.230 1.00 0.77 C ATOM 724 CG LEU A 45 -2.294 1.530 -7.508 1.00 0.79 C ATOM 725 CD1 LEU A 45 -3.732 1.078 -7.329 1.00 2.30 C ATOM 726 CD2 LEU A 45 -1.771 2.009 -6.146 1.00 1.93 C ATOM 0 H LEU A 45 0.528 -0.888 -8.808 1.00 0.47 H new ATOM 0 HA LEU A 45 -0.873 -0.399 -6.390 1.00 0.54 H new ATOM 0 HB2 LEU A 45 -0.583 0.907 -8.646 1.00 0.77 H new ATOM 0 HB3 LEU A 45 -2.066 0.075 -9.071 1.00 0.77 H new ATOM 0 HG LEU A 45 -2.200 2.388 -8.173 1.00 0.79 H new ATOM 0 HD11 LEU A 45 -4.298 1.857 -6.818 1.00 2.30 H new ATOM 0 HD12 LEU A 45 -4.178 0.887 -8.305 1.00 2.30 H new ATOM 0 HD13 LEU A 45 -3.755 0.165 -6.735 1.00 2.30 H new ATOM 0 HD21 LEU A 45 -2.438 2.774 -5.749 1.00 1.93 H new ATOM 0 HD22 LEU A 45 -1.732 1.167 -5.455 1.00 1.93 H new ATOM 0 HD23 LEU A 45 -0.771 2.426 -6.266 1.00 1.93 H new ATOM 738 N PRO A 46 -2.367 -2.750 -8.211 1.00 0.55 N ATOM 739 CA PRO A 46 -3.319 -3.839 -8.029 1.00 0.57 C ATOM 740 C PRO A 46 -2.863 -4.815 -6.943 1.00 0.49 C ATOM 741 O PRO A 46 -3.663 -5.196 -6.088 1.00 0.54 O ATOM 742 CB PRO A 46 -3.505 -4.515 -9.390 1.00 0.63 C ATOM 743 CG PRO A 46 -2.430 -3.935 -10.309 1.00 0.74 C ATOM 744 CD PRO A 46 -1.745 -2.813 -9.528 1.00 0.60 C ATOM 0 HA PRO A 46 -4.277 -3.455 -7.678 1.00 0.57 H new ATOM 0 HB2 PRO A 46 -3.401 -5.597 -9.304 1.00 0.63 H new ATOM 0 HB3 PRO A 46 -4.501 -4.321 -9.787 1.00 0.63 H new ATOM 0 HG2 PRO A 46 -1.711 -4.702 -10.596 1.00 0.74 H new ATOM 0 HG3 PRO A 46 -2.872 -3.552 -11.229 1.00 0.74 H new ATOM 0 HD2 PRO A 46 -0.676 -3.006 -9.438 1.00 0.60 H new ATOM 0 HD3 PRO A 46 -1.854 -1.862 -10.049 1.00 0.60 H new ATOM 752 N GLU A 47 -1.588 -5.208 -6.959 1.00 0.42 N ATOM 753 CA GLU A 47 -0.995 -6.100 -5.974 1.00 0.37 C ATOM 754 C GLU A 47 -1.231 -5.560 -4.562 1.00 0.37 C ATOM 755 O GLU A 47 -1.691 -6.297 -3.697 1.00 0.45 O ATOM 756 CB GLU A 47 0.503 -6.292 -6.260 1.00 0.33 C ATOM 757 CG GLU A 47 0.788 -7.176 -7.487 1.00 0.53 C ATOM 758 CD GLU A 47 0.259 -6.609 -8.798 1.00 1.87 C ATOM 759 OE1 GLU A 47 0.221 -5.362 -8.897 1.00 3.14 O ATOM 760 OE2 GLU A 47 -0.128 -7.423 -9.660 1.00 3.00 O ATOM 0 H GLU A 47 -0.928 -4.905 -7.675 1.00 0.42 H new ATOM 0 HA GLU A 47 -1.474 -7.076 -6.044 1.00 0.37 H new ATOM 0 HB2 GLU A 47 0.963 -5.316 -6.411 1.00 0.33 H new ATOM 0 HB3 GLU A 47 0.977 -6.736 -5.385 1.00 0.33 H new ATOM 0 HG2 GLU A 47 1.865 -7.321 -7.575 1.00 0.53 H new ATOM 0 HG3 GLU A 47 0.346 -8.159 -7.324 1.00 0.53 H new ATOM 767 N LEU A 48 -0.949 -4.276 -4.325 1.00 0.37 N ATOM 768 CA LEU A 48 -1.220 -3.603 -3.058 1.00 0.46 C ATOM 769 C LEU A 48 -2.714 -3.697 -2.740 1.00 0.51 C ATOM 770 O LEU A 48 -3.095 -4.066 -1.627 1.00 0.55 O ATOM 771 CB LEU A 48 -0.697 -2.158 -3.145 1.00 0.62 C ATOM 772 CG LEU A 48 -0.495 -1.362 -1.833 1.00 0.74 C ATOM 773 CD1 LEU A 48 -1.460 -1.657 -0.679 1.00 2.10 C ATOM 774 CD2 LEU A 48 0.896 -1.622 -1.261 1.00 1.96 C ATOM 0 H LEU A 48 -0.519 -3.668 -5.022 1.00 0.37 H new ATOM 0 HA LEU A 48 -0.699 -4.084 -2.230 1.00 0.46 H new ATOM 0 HB2 LEU A 48 0.259 -2.183 -3.667 1.00 0.62 H new ATOM 0 HB3 LEU A 48 -1.387 -1.593 -3.772 1.00 0.62 H new ATOM 0 HG LEU A 48 -0.672 -0.337 -2.160 1.00 0.74 H new ATOM 0 HD11 LEU A 48 -1.206 -1.031 0.177 1.00 2.10 H new ATOM 0 HD12 LEU A 48 -2.481 -1.443 -0.995 1.00 2.10 H new ATOM 0 HD13 LEU A 48 -1.380 -2.707 -0.397 1.00 2.10 H new ATOM 0 HD21 LEU A 48 1.022 -1.055 -0.339 1.00 1.96 H new ATOM 0 HD22 LEU A 48 1.010 -2.686 -1.052 1.00 1.96 H new ATOM 0 HD23 LEU A 48 1.650 -1.311 -1.984 1.00 1.96 H new ATOM 786 N ALA A 49 -3.569 -3.383 -3.719 1.00 0.55 N ATOM 787 CA ALA A 49 -5.011 -3.400 -3.514 1.00 0.62 C ATOM 788 C ALA A 49 -5.446 -4.776 -2.997 1.00 0.59 C ATOM 789 O ALA A 49 -6.002 -4.904 -1.905 1.00 0.57 O ATOM 790 CB ALA A 49 -5.750 -2.957 -4.789 1.00 0.67 C ATOM 0 H ALA A 49 -3.282 -3.115 -4.660 1.00 0.55 H new ATOM 0 HA ALA A 49 -5.285 -2.675 -2.748 1.00 0.62 H new ATOM 0 HB1 ALA A 49 -6.825 -2.978 -4.612 1.00 0.67 H new ATOM 0 HB2 ALA A 49 -5.445 -1.944 -5.053 1.00 0.67 H new ATOM 0 HB3 ALA A 49 -5.504 -3.635 -5.606 1.00 0.67 H new ATOM 796 N SER A 50 -5.103 -5.827 -3.743 1.00 0.61 N ATOM 797 CA SER A 50 -5.334 -7.205 -3.336 1.00 0.58 C ATOM 798 C SER A 50 -4.698 -7.516 -1.973 1.00 0.54 C ATOM 799 O SER A 50 -5.350 -8.100 -1.112 1.00 0.58 O ATOM 800 CB SER A 50 -4.832 -8.145 -4.436 1.00 0.62 C ATOM 801 OG SER A 50 -5.710 -8.072 -5.543 1.00 1.95 O ATOM 0 H SER A 50 -4.653 -5.740 -4.654 1.00 0.61 H new ATOM 0 HA SER A 50 -6.405 -7.360 -3.205 1.00 0.58 H new ATOM 0 HB2 SER A 50 -3.822 -7.866 -4.738 1.00 0.62 H new ATOM 0 HB3 SER A 50 -4.782 -9.168 -4.063 1.00 0.62 H new ATOM 0 HG SER A 50 -5.393 -8.670 -6.252 1.00 1.95 H new ATOM 807 N ALA A 51 -3.446 -7.112 -1.751 1.00 0.54 N ATOM 808 CA ALA A 51 -2.687 -7.395 -0.535 1.00 0.59 C ATOM 809 C ALA A 51 -3.393 -6.912 0.736 1.00 0.58 C ATOM 810 O ALA A 51 -3.230 -7.537 1.792 1.00 0.67 O ATOM 811 CB ALA A 51 -1.291 -6.774 -0.637 1.00 0.67 C ATOM 0 H ALA A 51 -2.919 -6.564 -2.431 1.00 0.54 H new ATOM 0 HA ALA A 51 -2.606 -8.479 -0.453 1.00 0.59 H new ATOM 0 HB1 ALA A 51 -0.730 -6.988 0.273 1.00 0.67 H new ATOM 0 HB2 ALA A 51 -0.767 -7.196 -1.495 1.00 0.67 H new ATOM 0 HB3 ALA A 51 -1.381 -5.695 -0.762 1.00 0.67 H new ATOM 817 N LEU A 52 -4.133 -5.797 0.643 1.00 0.68 N ATOM 818 CA LEU A 52 -4.977 -5.279 1.722 1.00 0.80 C ATOM 819 C LEU A 52 -6.447 -5.715 1.602 1.00 0.85 C ATOM 820 O LEU A 52 -7.215 -5.528 2.555 1.00 1.08 O ATOM 821 CB LEU A 52 -4.923 -3.740 1.758 1.00 0.83 C ATOM 822 CG LEU A 52 -4.070 -3.088 2.859 1.00 1.28 C ATOM 823 CD1 LEU A 52 -4.087 -3.832 4.195 1.00 2.81 C ATOM 824 CD2 LEU A 52 -2.626 -2.847 2.463 1.00 1.26 C ATOM 0 H LEU A 52 -4.160 -5.223 -0.200 1.00 0.68 H new ATOM 0 HA LEU A 52 -4.576 -5.701 2.644 1.00 0.80 H new ATOM 0 HB2 LEU A 52 -4.551 -3.393 0.794 1.00 0.83 H new ATOM 0 HB3 LEU A 52 -5.943 -3.369 1.858 1.00 0.83 H new ATOM 0 HG LEU A 52 -4.565 -2.126 2.991 1.00 1.28 H new ATOM 0 HD11 LEU A 52 -3.460 -3.304 4.914 1.00 2.81 H new ATOM 0 HD12 LEU A 52 -5.109 -3.880 4.572 1.00 2.81 H new ATOM 0 HD13 LEU A 52 -3.704 -4.843 4.053 1.00 2.81 H new ATOM 0 HD21 LEU A 52 -2.093 -2.385 3.294 1.00 1.26 H new ATOM 0 HD22 LEU A 52 -2.154 -3.797 2.213 1.00 1.26 H new ATOM 0 HD23 LEU A 52 -2.592 -2.185 1.597 1.00 1.26 H new ATOM 836 N GLY A 53 -6.848 -6.226 0.436 1.00 0.78 N ATOM 837 CA GLY A 53 -8.228 -6.548 0.113 1.00 0.87 C ATOM 838 C GLY A 53 -9.053 -5.272 -0.032 1.00 0.89 C ATOM 839 O GLY A 53 -10.100 -5.138 0.598 1.00 1.17 O ATOM 0 H GLY A 53 -6.201 -6.430 -0.325 1.00 0.78 H new ATOM 0 HA2 GLY A 53 -8.267 -7.121 -0.813 1.00 0.87 H new ATOM 0 HA3 GLY A 53 -8.654 -7.177 0.895 1.00 0.87 H new ATOM 843 N VAL A 54 -8.568 -4.338 -0.853 1.00 0.64 N ATOM 844 CA VAL A 54 -9.253 -3.109 -1.240 1.00 0.61 C ATOM 845 C VAL A 54 -9.156 -2.965 -2.760 1.00 0.56 C ATOM 846 O VAL A 54 -8.391 -3.682 -3.402 1.00 0.55 O ATOM 847 CB VAL A 54 -8.638 -1.895 -0.520 1.00 0.59 C ATOM 848 CG1 VAL A 54 -8.679 -2.069 1.003 1.00 0.83 C ATOM 849 CG2 VAL A 54 -7.190 -1.658 -0.971 1.00 0.64 C ATOM 0 H VAL A 54 -7.647 -4.424 -1.283 1.00 0.64 H new ATOM 0 HA VAL A 54 -10.302 -3.154 -0.947 1.00 0.61 H new ATOM 0 HB VAL A 54 -9.239 -1.026 -0.789 1.00 0.59 H new ATOM 0 HG11 VAL A 54 -8.237 -1.195 1.481 1.00 0.83 H new ATOM 0 HG12 VAL A 54 -9.713 -2.177 1.329 1.00 0.83 H new ATOM 0 HG13 VAL A 54 -8.115 -2.959 1.283 1.00 0.83 H new ATOM 0 HG21 VAL A 54 -6.782 -0.794 -0.446 1.00 0.64 H new ATOM 0 HG22 VAL A 54 -6.589 -2.538 -0.743 1.00 0.64 H new ATOM 0 HG23 VAL A 54 -7.169 -1.473 -2.045 1.00 0.64 H new ATOM 859 N SER A 55 -9.920 -2.040 -3.342 1.00 0.61 N ATOM 860 CA SER A 55 -9.938 -1.792 -4.771 1.00 0.64 C ATOM 861 C SER A 55 -8.839 -0.800 -5.160 1.00 0.55 C ATOM 862 O SER A 55 -8.504 0.118 -4.405 1.00 0.50 O ATOM 863 CB SER A 55 -11.330 -1.264 -5.133 1.00 0.79 C ATOM 864 OG SER A 55 -11.749 -0.344 -4.137 1.00 0.82 O ATOM 0 H SER A 55 -10.552 -1.435 -2.818 1.00 0.61 H new ATOM 0 HA SER A 55 -9.739 -2.710 -5.324 1.00 0.64 H new ATOM 0 HB2 SER A 55 -11.306 -0.778 -6.108 1.00 0.79 H new ATOM 0 HB3 SER A 55 -12.039 -2.089 -5.205 1.00 0.79 H new ATOM 0 HG SER A 55 -12.639 -0.000 -4.363 1.00 0.82 H new ATOM 870 N VAL A 56 -8.302 -0.972 -6.372 1.00 0.58 N ATOM 871 CA VAL A 56 -7.383 -0.031 -6.998 1.00 0.55 C ATOM 872 C VAL A 56 -7.919 1.392 -6.858 1.00 0.51 C ATOM 873 O VAL A 56 -7.173 2.287 -6.482 1.00 0.54 O ATOM 874 CB VAL A 56 -7.162 -0.450 -8.465 1.00 0.60 C ATOM 875 CG1 VAL A 56 -6.753 0.713 -9.378 1.00 0.71 C ATOM 876 CG2 VAL A 56 -6.118 -1.574 -8.517 1.00 0.81 C ATOM 0 H VAL A 56 -8.501 -1.787 -6.952 1.00 0.58 H new ATOM 0 HA VAL A 56 -6.413 -0.047 -6.501 1.00 0.55 H new ATOM 0 HB VAL A 56 -8.119 -0.804 -8.849 1.00 0.60 H new ATOM 0 HG11 VAL A 56 -6.614 0.346 -10.395 1.00 0.71 H new ATOM 0 HG12 VAL A 56 -7.534 1.474 -9.370 1.00 0.71 H new ATOM 0 HG13 VAL A 56 -5.820 1.147 -9.019 1.00 0.71 H new ATOM 0 HG21 VAL A 56 -5.958 -1.874 -9.553 1.00 0.81 H new ATOM 0 HG22 VAL A 56 -5.179 -1.218 -8.093 1.00 0.81 H new ATOM 0 HG23 VAL A 56 -6.475 -2.429 -7.942 1.00 0.81 H new ATOM 886 N ASP A 57 -9.209 1.602 -7.114 1.00 0.52 N ATOM 887 CA ASP A 57 -9.882 2.887 -7.000 1.00 0.58 C ATOM 888 C ASP A 57 -9.660 3.543 -5.634 1.00 0.53 C ATOM 889 O ASP A 57 -9.522 4.765 -5.563 1.00 0.57 O ATOM 890 CB ASP A 57 -11.378 2.696 -7.283 1.00 0.66 C ATOM 891 CG ASP A 57 -11.621 1.878 -8.545 1.00 1.84 C ATOM 892 OD1 ASP A 57 -11.279 0.672 -8.483 1.00 2.75 O ATOM 893 OD2 ASP A 57 -12.093 2.471 -9.536 1.00 3.16 O ATOM 0 H ASP A 57 -9.833 0.854 -7.417 1.00 0.52 H new ATOM 0 HA ASP A 57 -9.452 3.565 -7.737 1.00 0.58 H new ATOM 0 HB2 ASP A 57 -11.847 2.200 -6.433 1.00 0.66 H new ATOM 0 HB3 ASP A 57 -11.855 3.671 -7.386 1.00 0.66 H new ATOM 898 N TRP A 58 -9.614 2.765 -4.543 1.00 0.53 N ATOM 899 CA TRP A 58 -9.388 3.330 -3.218 1.00 0.53 C ATOM 900 C TRP A 58 -7.910 3.668 -3.019 1.00 0.54 C ATOM 901 O TRP A 58 -7.589 4.715 -2.451 1.00 0.61 O ATOM 902 CB TRP A 58 -9.955 2.436 -2.108 1.00 0.51 C ATOM 903 CG TRP A 58 -9.743 2.899 -0.688 1.00 0.58 C ATOM 904 CD1 TRP A 58 -10.499 3.774 0.013 1.00 0.73 C ATOM 905 CD2 TRP A 58 -8.741 2.436 0.262 1.00 0.59 C ATOM 906 NE1 TRP A 58 -10.027 3.913 1.290 1.00 0.79 N ATOM 907 CE2 TRP A 58 -9.019 3.006 1.542 1.00 0.75 C ATOM 908 CE3 TRP A 58 -7.625 1.584 0.169 1.00 0.62 C ATOM 909 CZ2 TRP A 58 -8.289 2.662 2.690 1.00 0.95 C ATOM 910 CZ3 TRP A 58 -6.828 1.307 1.295 1.00 0.83 C ATOM 911 CH2 TRP A 58 -7.193 1.794 2.560 1.00 1.00 C ATOM 0 H TRP A 58 -9.730 1.752 -4.558 1.00 0.53 H new ATOM 0 HA TRP A 58 -9.941 4.267 -3.149 1.00 0.53 H new ATOM 0 HB2 TRP A 58 -11.027 2.327 -2.274 1.00 0.51 H new ATOM 0 HB3 TRP A 58 -9.514 1.445 -2.212 1.00 0.51 H new ATOM 0 HD1 TRP A 58 -11.360 4.293 -0.382 1.00 0.73 H new ATOM 0 HE1 TRP A 58 -10.374 4.595 1.964 1.00 0.79 H new ATOM 0 HE3 TRP A 58 -7.376 1.136 -0.782 1.00 0.62 H new ATOM 0 HZ2 TRP A 58 -8.565 3.058 3.656 1.00 0.95 H new ATOM 0 HZ3 TRP A 58 -5.930 0.716 1.185 1.00 0.83 H new ATOM 0 HH2 TRP A 58 -6.630 1.501 3.434 1.00 1.00 H new ATOM 922 N LEU A 59 -7.019 2.798 -3.501 1.00 0.53 N ATOM 923 CA LEU A 59 -5.571 2.997 -3.453 1.00 0.65 C ATOM 924 C LEU A 59 -5.122 4.190 -4.298 1.00 0.85 C ATOM 925 O LEU A 59 -4.275 4.975 -3.870 1.00 0.95 O ATOM 926 CB LEU A 59 -4.884 1.720 -3.919 1.00 0.63 C ATOM 927 CG LEU A 59 -4.405 0.857 -2.755 1.00 0.66 C ATOM 928 CD1 LEU A 59 -3.603 -0.256 -3.406 1.00 0.76 C ATOM 929 CD2 LEU A 59 -3.500 1.599 -1.759 1.00 0.80 C ATOM 0 H LEU A 59 -7.290 1.920 -3.943 1.00 0.53 H new ATOM 0 HA LEU A 59 -5.288 3.221 -2.425 1.00 0.65 H new ATOM 0 HB2 LEU A 59 -5.574 1.144 -4.535 1.00 0.63 H new ATOM 0 HB3 LEU A 59 -4.034 1.978 -4.550 1.00 0.63 H new ATOM 0 HG LEU A 59 -5.264 0.520 -2.174 1.00 0.66 H new ATOM 0 HD11 LEU A 59 -3.220 -0.926 -2.637 1.00 0.76 H new ATOM 0 HD12 LEU A 59 -4.244 -0.815 -4.088 1.00 0.76 H new ATOM 0 HD13 LEU A 59 -2.769 0.173 -3.962 1.00 0.76 H new ATOM 0 HD21 LEU A 59 -3.202 0.918 -0.962 1.00 0.80 H new ATOM 0 HD22 LEU A 59 -2.612 1.964 -2.276 1.00 0.80 H new ATOM 0 HD23 LEU A 59 -4.043 2.442 -1.332 1.00 0.80 H new ATOM 941 N LEU A 60 -5.845 4.413 -5.391 1.00 0.89 N ATOM 942 CA LEU A 60 -5.944 5.713 -5.992 1.00 0.88 C ATOM 943 C LEU A 60 -6.524 6.704 -4.979 1.00 1.12 C ATOM 944 O LEU A 60 -5.719 7.509 -4.514 1.00 1.40 O ATOM 945 CB LEU A 60 -6.620 5.665 -7.368 1.00 0.83 C ATOM 946 CG LEU A 60 -5.805 4.804 -8.353 1.00 0.91 C ATOM 947 CD1 LEU A 60 -6.664 4.487 -9.578 1.00 1.66 C ATOM 948 CD2 LEU A 60 -4.507 5.489 -8.810 1.00 1.19 C ATOM 0 H LEU A 60 -6.374 3.688 -5.876 1.00 0.89 H new ATOM 0 HA LEU A 60 -4.952 6.096 -6.234 1.00 0.88 H new ATOM 0 HB2 LEU A 60 -7.626 5.257 -7.269 1.00 0.83 H new ATOM 0 HB3 LEU A 60 -6.723 6.676 -7.762 1.00 0.83 H new ATOM 0 HG LEU A 60 -5.523 3.892 -7.827 1.00 0.91 H new ATOM 0 HD11 LEU A 60 -6.090 3.878 -10.277 1.00 1.66 H new ATOM 0 HD12 LEU A 60 -7.554 3.941 -9.267 1.00 1.66 H new ATOM 0 HD13 LEU A 60 -6.960 5.416 -10.065 1.00 1.66 H new ATOM 0 HD21 LEU A 60 -3.975 4.836 -9.502 1.00 1.19 H new ATOM 0 HD22 LEU A 60 -4.747 6.428 -9.309 1.00 1.19 H new ATOM 0 HD23 LEU A 60 -3.877 5.690 -7.944 1.00 1.19 H new ATOM 960 N ASN A 61 -7.802 6.754 -4.586 1.00 1.06 N ATOM 961 CA ASN A 61 -8.215 7.931 -3.795 1.00 1.31 C ATOM 962 C ASN A 61 -9.458 7.778 -2.918 1.00 0.97 C ATOM 963 O ASN A 61 -10.197 8.741 -2.736 1.00 1.93 O ATOM 964 CB ASN A 61 -8.289 9.216 -4.664 1.00 2.47 C ATOM 965 CG ASN A 61 -7.897 9.073 -6.134 1.00 3.20 C ATOM 966 OD1 ASN A 61 -6.883 9.608 -6.565 1.00 4.58 O ATOM 967 ND2 ASN A 61 -8.686 8.344 -6.923 1.00 2.68 N ATOM 0 H ASN A 61 -8.522 6.058 -4.779 1.00 1.06 H new ATOM 0 HA ASN A 61 -7.407 8.028 -3.070 1.00 1.31 H new ATOM 0 HB2 ASN A 61 -9.309 9.599 -4.619 1.00 2.47 H new ATOM 0 HB3 ASN A 61 -7.645 9.970 -4.212 1.00 2.47 H new ATOM 0 HD21 ASN A 61 -8.450 8.222 -7.908 1.00 2.68 H new ATOM 0 HD22 ASN A 61 -9.526 7.908 -6.542 1.00 2.68 H new ATOM 974 N GLY A 62 -9.713 6.610 -2.333 1.00 0.88 N ATOM 975 CA GLY A 62 -11.045 6.365 -1.786 1.00 2.11 C ATOM 976 C GLY A 62 -11.294 6.796 -0.339 1.00 1.53 C ATOM 977 O GLY A 62 -12.430 6.805 0.118 1.00 3.00 O ATOM 0 H GLY A 62 -9.045 5.846 -2.227 1.00 0.88 H new ATOM 0 HA2 GLY A 62 -11.770 6.875 -2.420 1.00 2.11 H new ATOM 0 HA3 GLY A 62 -11.250 5.297 -1.861 1.00 2.11 H new