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 33 GLN : amide:sc= -0.454 K(o=-0.54,f=-2.7) USER MOD Set 1.2: A 38 LYS NZ :NH3+ -136:sc= -0.0856 (180deg=-1.39) USER MOD Set 2.1: A 26 THR OG1 : rot 170:sc= 0.402 USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= -0.167 USER MOD Set 2.3: A 30 SER OG : rot 153:sc=0.000723 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00542 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 16 ASN : amide:sc= 0.516 K(o=0.52,f=-12!) USER MOD Single : A 17 GLN : amide:sc= 0.643 K(o=0.64,f=-4.5!) USER MOD Single : A 22 GLN : amide:sc= -0.866 X(o=-0.87,f=-0.38) USER MOD Single : A 23 LYS NZ :NH3+ -129:sc= -0.0837 (180deg=-0.817) USER MOD Single : A 28 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.56) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.12) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0833 USER MOD Single : A 61 ASN : amide:sc= 0.914 K(o=0.91,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.639 9.217 1.361 1.00 1.08 N ATOM 13 CA ILE A 2 -2.289 7.909 0.810 1.00 1.00 C ATOM 14 C ILE A 2 -1.666 7.007 1.880 1.00 0.84 C ATOM 15 O ILE A 2 -2.200 5.938 2.183 1.00 0.86 O ATOM 16 CB ILE A 2 -1.421 8.063 -0.455 1.00 1.22 C ATOM 17 CG1 ILE A 2 -1.134 6.691 -1.094 1.00 1.59 C ATOM 18 CG2 ILE A 2 -0.097 8.815 -0.211 1.00 2.51 C ATOM 19 CD1 ILE A 2 -0.852 6.812 -2.595 1.00 2.03 C ATOM 0 HA ILE A 2 -3.200 7.403 0.492 1.00 1.00 H new ATOM 0 HB ILE A 2 -2.007 8.675 -1.141 1.00 1.22 H new ATOM 0 HG12 ILE A 2 -0.279 6.231 -0.599 1.00 1.59 H new ATOM 0 HG13 ILE A 2 -1.987 6.031 -0.936 1.00 1.59 H new ATOM 0 HG21 ILE A 2 0.460 8.884 -1.146 1.00 2.51 H new ATOM 0 HG22 ILE A 2 -0.311 9.818 0.159 1.00 2.51 H new ATOM 0 HG23 ILE A 2 0.497 8.275 0.526 1.00 2.51 H new ATOM 0 HD11 ILE A 2 -0.654 5.823 -3.009 1.00 2.03 H new ATOM 0 HD12 ILE A 2 -1.718 7.248 -3.094 1.00 2.03 H new ATOM 0 HD13 ILE A 2 0.017 7.451 -2.752 1.00 2.03 H new ATOM 31 N SER A 3 -0.575 7.469 2.492 1.00 0.72 N ATOM 32 CA SER A 3 0.122 6.711 3.514 1.00 0.63 C ATOM 33 C SER A 3 -0.819 6.394 4.664 1.00 0.50 C ATOM 34 O SER A 3 -0.800 5.293 5.187 1.00 0.50 O ATOM 35 CB SER A 3 1.330 7.496 4.010 1.00 0.77 C ATOM 36 OG SER A 3 0.935 8.654 4.717 1.00 1.55 O ATOM 0 H SER A 3 -0.156 8.377 2.289 1.00 0.72 H new ATOM 0 HA SER A 3 0.470 5.771 3.085 1.00 0.63 H new ATOM 0 HB2 SER A 3 1.938 6.862 4.656 1.00 0.77 H new ATOM 0 HB3 SER A 3 1.955 7.780 3.163 1.00 0.77 H new ATOM 0 HG SER A 3 1.730 9.137 5.025 1.00 1.55 H new ATOM 42 N SER A 4 -1.660 7.354 5.053 1.00 0.52 N ATOM 43 CA SER A 4 -2.658 7.129 6.084 1.00 0.55 C ATOM 44 C SER A 4 -3.532 5.937 5.715 1.00 0.55 C ATOM 45 O SER A 4 -3.826 5.142 6.596 1.00 0.59 O ATOM 46 CB SER A 4 -3.481 8.392 6.371 1.00 0.66 C ATOM 47 OG SER A 4 -4.683 8.107 7.057 1.00 2.02 O ATOM 0 H SER A 4 -1.664 8.297 4.664 1.00 0.52 H new ATOM 0 HA SER A 4 -2.143 6.891 7.015 1.00 0.55 H new ATOM 0 HB2 SER A 4 -2.883 9.085 6.963 1.00 0.66 H new ATOM 0 HB3 SER A 4 -3.712 8.893 5.431 1.00 0.66 H new ATOM 0 HG SER A 4 -5.173 8.940 7.219 1.00 2.02 H new ATOM 53 N ARG A 5 -3.946 5.782 4.456 1.00 0.59 N ATOM 54 CA ARG A 5 -4.803 4.658 4.098 1.00 0.69 C ATOM 55 C ARG A 5 -4.033 3.356 4.268 1.00 0.61 C ATOM 56 O ARG A 5 -4.448 2.456 5.001 1.00 0.59 O ATOM 57 CB ARG A 5 -5.357 4.785 2.674 1.00 0.87 C ATOM 58 CG ARG A 5 -5.652 6.232 2.291 1.00 0.91 C ATOM 59 CD ARG A 5 -6.693 6.347 1.183 1.00 1.23 C ATOM 60 NE ARG A 5 -6.086 6.448 -0.164 1.00 1.13 N ATOM 61 CZ ARG A 5 -5.765 7.599 -0.785 1.00 1.59 C ATOM 62 NH1 ARG A 5 -5.818 8.747 -0.104 1.00 2.60 N ATOM 63 NH2 ARG A 5 -5.393 7.608 -2.066 1.00 1.94 N ATOM 0 H ARG A 5 -3.707 6.406 3.685 1.00 0.59 H new ATOM 0 HA ARG A 5 -5.662 4.660 4.769 1.00 0.69 H new ATOM 0 HB2 ARG A 5 -4.640 4.365 1.969 1.00 0.87 H new ATOM 0 HB3 ARG A 5 -6.270 4.196 2.589 1.00 0.87 H new ATOM 0 HG2 ARG A 5 -6.002 6.772 3.171 1.00 0.91 H new ATOM 0 HG3 ARG A 5 -4.729 6.713 1.968 1.00 0.91 H new ATOM 0 HD2 ARG A 5 -7.350 5.478 1.216 1.00 1.23 H new ATOM 0 HD3 ARG A 5 -7.314 7.224 1.364 1.00 1.23 H new ATOM 0 HE ARG A 5 -5.896 5.577 -0.660 1.00 1.13 H new ATOM 0 HH11 ARG A 5 -6.099 8.746 0.876 1.00 2.60 H new ATOM 0 HH12 ARG A 5 -5.577 9.625 -0.564 1.00 2.60 H new ATOM 0 HH21 ARG A 5 -5.348 6.734 -2.590 1.00 1.94 H new ATOM 0 HH22 ARG A 5 -5.153 8.489 -2.521 1.00 1.94 H new ATOM 77 N VAL A 6 -2.890 3.284 3.585 1.00 0.59 N ATOM 78 CA VAL A 6 -2.049 2.103 3.584 1.00 0.57 C ATOM 79 C VAL A 6 -1.675 1.721 5.027 1.00 0.47 C ATOM 80 O VAL A 6 -1.901 0.594 5.458 1.00 0.47 O ATOM 81 CB VAL A 6 -0.836 2.359 2.670 1.00 0.64 C ATOM 82 CG1 VAL A 6 0.084 1.144 2.688 1.00 0.73 C ATOM 83 CG2 VAL A 6 -1.273 2.636 1.225 1.00 0.87 C ATOM 0 H VAL A 6 -2.527 4.050 3.017 1.00 0.59 H new ATOM 0 HA VAL A 6 -2.579 1.241 3.178 1.00 0.57 H new ATOM 0 HB VAL A 6 -0.311 3.237 3.047 1.00 0.64 H new ATOM 0 HG11 VAL A 6 0.942 1.327 2.041 1.00 0.73 H new ATOM 0 HG12 VAL A 6 0.430 0.964 3.706 1.00 0.73 H new ATOM 0 HG13 VAL A 6 -0.460 0.270 2.330 1.00 0.73 H new ATOM 0 HG21 VAL A 6 -0.393 2.813 0.606 1.00 0.87 H new ATOM 0 HG22 VAL A 6 -1.821 1.776 0.840 1.00 0.87 H new ATOM 0 HG23 VAL A 6 -1.915 3.516 1.202 1.00 0.87 H new ATOM 93 N LYS A 7 -1.111 2.670 5.773 1.00 0.42 N ATOM 94 CA LYS A 7 -0.671 2.508 7.149 1.00 0.42 C ATOM 95 C LYS A 7 -1.852 2.193 8.071 1.00 0.47 C ATOM 96 O LYS A 7 -1.770 1.245 8.843 1.00 0.56 O ATOM 97 CB LYS A 7 0.103 3.750 7.627 1.00 0.47 C ATOM 98 CG LYS A 7 0.894 3.451 8.916 1.00 0.70 C ATOM 99 CD LYS A 7 0.592 4.444 10.051 1.00 1.49 C ATOM 100 CE LYS A 7 1.532 5.656 10.003 1.00 1.99 C ATOM 101 NZ LYS A 7 1.072 6.748 10.886 1.00 3.19 N ATOM 0 H LYS A 7 -0.943 3.610 5.416 1.00 0.42 H new ATOM 0 HA LYS A 7 0.010 1.658 7.189 1.00 0.42 H new ATOM 0 HB2 LYS A 7 0.787 4.079 6.845 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -0.593 4.569 7.806 1.00 0.47 H new ATOM 0 HG2 LYS A 7 0.661 2.441 9.253 1.00 0.70 H new ATOM 0 HG3 LYS A 7 1.961 3.475 8.695 1.00 0.70 H new ATOM 0 HD2 LYS A 7 -0.442 4.781 9.976 1.00 1.49 H new ATOM 0 HD3 LYS A 7 0.694 3.941 11.013 1.00 1.49 H new ATOM 0 HE2 LYS A 7 2.535 5.349 10.299 1.00 1.99 H new ATOM 0 HE3 LYS A 7 1.600 6.022 8.979 1.00 1.99 H new ATOM 0 HZ1 LYS A 7 1.735 7.547 10.824 1.00 3.19 H new ATOM 0 HZ2 LYS A 7 0.125 7.059 10.589 1.00 3.19 H new ATOM 0 HZ3 LYS A 7 1.032 6.407 11.868 1.00 3.19 H new ATOM 115 N SER A 8 -2.944 2.964 8.012 1.00 0.48 N ATOM 116 CA SER A 8 -4.154 2.679 8.788 1.00 0.57 C ATOM 117 C SER A 8 -4.520 1.209 8.624 1.00 0.59 C ATOM 118 O SER A 8 -4.717 0.487 9.606 1.00 0.66 O ATOM 119 CB SER A 8 -5.327 3.568 8.344 1.00 0.59 C ATOM 120 OG SER A 8 -6.510 3.239 9.042 1.00 1.84 O ATOM 0 H SER A 8 -3.013 3.798 7.428 1.00 0.48 H new ATOM 0 HA SER A 8 -3.953 2.896 9.837 1.00 0.57 H new ATOM 0 HB2 SER A 8 -5.079 4.615 8.517 1.00 0.59 H new ATOM 0 HB3 SER A 8 -5.490 3.452 7.272 1.00 0.59 H new ATOM 0 HG SER A 8 -7.240 3.820 8.742 1.00 1.84 H new ATOM 126 N LYS A 9 -4.567 0.744 7.373 1.00 0.58 N ATOM 127 CA LYS A 9 -4.950 -0.621 7.137 1.00 0.67 C ATOM 128 C LYS A 9 -3.878 -1.569 7.677 1.00 0.63 C ATOM 129 O LYS A 9 -4.222 -2.562 8.307 1.00 0.73 O ATOM 130 CB LYS A 9 -5.250 -0.805 5.654 1.00 0.73 C ATOM 131 CG LYS A 9 -6.213 -1.977 5.430 1.00 0.98 C ATOM 132 CD LYS A 9 -7.623 -1.679 5.945 1.00 1.41 C ATOM 133 CE LYS A 9 -8.619 -2.662 5.318 1.00 1.03 C ATOM 134 NZ LYS A 9 -9.843 -2.782 6.134 1.00 2.35 N ATOM 0 H LYS A 9 -4.348 1.288 6.538 1.00 0.58 H new ATOM 0 HA LYS A 9 -5.864 -0.869 7.677 1.00 0.67 H new ATOM 0 HB2 LYS A 9 -5.685 0.110 5.251 1.00 0.73 H new ATOM 0 HB3 LYS A 9 -4.322 -0.983 5.111 1.00 0.73 H new ATOM 0 HG2 LYS A 9 -6.259 -2.208 4.366 1.00 0.98 H new ATOM 0 HG3 LYS A 9 -5.825 -2.863 5.932 1.00 0.98 H new ATOM 0 HD2 LYS A 9 -7.649 -1.763 7.031 1.00 1.41 H new ATOM 0 HD3 LYS A 9 -7.903 -0.655 5.697 1.00 1.41 H new ATOM 0 HE2 LYS A 9 -8.880 -2.327 4.314 1.00 1.03 H new ATOM 0 HE3 LYS A 9 -8.151 -3.641 5.215 1.00 1.03 H new ATOM 0 HZ1 LYS A 9 -10.496 -3.454 5.683 1.00 2.35 H new ATOM 0 HZ2 LYS A 9 -9.595 -3.125 7.084 1.00 2.35 H new ATOM 0 HZ3 LYS A 9 -10.302 -1.852 6.211 1.00 2.35 H new ATOM 148 N ARG A 10 -2.594 -1.250 7.469 1.00 0.52 N ATOM 149 CA ARG A 10 -1.458 -1.971 8.042 1.00 0.55 C ATOM 150 C ARG A 10 -1.664 -2.210 9.543 1.00 0.57 C ATOM 151 O ARG A 10 -1.491 -3.331 10.024 1.00 0.61 O ATOM 152 CB ARG A 10 -0.158 -1.183 7.791 1.00 0.57 C ATOM 153 CG ARG A 10 1.101 -2.059 7.799 1.00 0.92 C ATOM 154 CD ARG A 10 1.800 -1.981 6.444 1.00 0.97 C ATOM 155 NE ARG A 10 2.391 -0.656 6.176 1.00 1.08 N ATOM 156 CZ ARG A 10 2.426 -0.104 4.952 1.00 2.44 C ATOM 157 NH1 ARG A 10 2.124 -0.849 3.889 1.00 3.79 N ATOM 158 NH2 ARG A 10 2.781 1.166 4.756 1.00 2.59 N ATOM 0 H ARG A 10 -2.313 -0.464 6.883 1.00 0.52 H new ATOM 0 HA ARG A 10 -1.381 -2.944 7.556 1.00 0.55 H new ATOM 0 HB2 ARG A 10 -0.231 -0.675 6.830 1.00 0.57 H new ATOM 0 HB3 ARG A 10 -0.058 -0.410 8.553 1.00 0.57 H new ATOM 0 HG2 ARG A 10 1.779 -1.729 8.586 1.00 0.92 H new ATOM 0 HG3 ARG A 10 0.834 -3.092 8.021 1.00 0.92 H new ATOM 0 HD2 ARG A 10 2.583 -2.738 6.401 1.00 0.97 H new ATOM 0 HD3 ARG A 10 1.084 -2.219 5.658 1.00 0.97 H new ATOM 0 HE ARG A 10 2.791 -0.135 6.956 1.00 1.08 H new ATOM 0 HH11 ARG A 10 1.869 -1.829 4.009 1.00 3.79 H new ATOM 0 HH12 ARG A 10 2.148 -0.439 2.955 1.00 3.79 H new ATOM 0 HH21 ARG A 10 3.038 1.752 5.550 1.00 2.59 H new ATOM 0 HH22 ARG A 10 2.796 1.551 3.812 1.00 2.59 H new ATOM 172 N ILE A 11 -2.052 -1.154 10.267 1.00 0.59 N ATOM 173 CA ILE A 11 -2.355 -1.212 11.691 1.00 0.66 C ATOM 174 C ILE A 11 -3.520 -2.164 11.928 1.00 0.70 C ATOM 175 O ILE A 11 -3.388 -3.109 12.699 1.00 0.73 O ATOM 176 CB ILE A 11 -2.627 0.199 12.266 1.00 0.73 C ATOM 177 CG1 ILE A 11 -1.317 0.839 12.746 1.00 0.85 C ATOM 178 CG2 ILE A 11 -3.604 0.187 13.457 1.00 0.93 C ATOM 179 CD1 ILE A 11 -0.526 1.486 11.615 1.00 0.95 C ATOM 0 H ILE A 11 -2.164 -0.222 9.868 1.00 0.59 H new ATOM 0 HA ILE A 11 -1.487 -1.599 12.225 1.00 0.66 H new ATOM 0 HB ILE A 11 -3.076 0.770 11.454 1.00 0.73 H new ATOM 0 HG12 ILE A 11 -1.541 1.591 13.503 1.00 0.85 H new ATOM 0 HG13 ILE A 11 -0.701 0.078 13.225 1.00 0.85 H new ATOM 0 HG21 ILE A 11 -3.754 1.206 13.815 1.00 0.93 H new ATOM 0 HG22 ILE A 11 -4.560 -0.230 13.139 1.00 0.93 H new ATOM 0 HG23 ILE A 11 -3.191 -0.423 14.260 1.00 0.93 H new ATOM 0 HD11 ILE A 11 0.390 1.922 12.014 1.00 0.95 H new ATOM 0 HD12 ILE A 11 -0.274 0.732 10.869 1.00 0.95 H new ATOM 0 HD13 ILE A 11 -1.127 2.268 11.151 1.00 0.95 H new ATOM 191 N GLN A 12 -4.663 -1.915 11.286 1.00 0.73 N ATOM 192 CA GLN A 12 -5.858 -2.721 11.517 1.00 0.85 C ATOM 193 C GLN A 12 -5.603 -4.210 11.221 1.00 0.81 C ATOM 194 O GLN A 12 -6.164 -5.082 11.878 1.00 0.86 O ATOM 195 CB GLN A 12 -7.040 -2.146 10.715 1.00 0.94 C ATOM 196 CG GLN A 12 -8.351 -2.105 11.523 1.00 2.16 C ATOM 197 CD GLN A 12 -8.995 -0.720 11.503 1.00 2.91 C ATOM 198 OE1 GLN A 12 -9.200 -0.144 10.440 1.00 3.20 O ATOM 199 NE2 GLN A 12 -9.325 -0.171 12.671 1.00 4.21 N ATOM 0 H GLN A 12 -4.784 -1.165 10.606 1.00 0.73 H new ATOM 0 HA GLN A 12 -6.121 -2.670 12.574 1.00 0.85 H new ATOM 0 HB2 GLN A 12 -6.791 -1.138 10.384 1.00 0.94 H new ATOM 0 HB3 GLN A 12 -7.191 -2.747 9.818 1.00 0.94 H new ATOM 0 HG2 GLN A 12 -9.050 -2.835 11.116 1.00 2.16 H new ATOM 0 HG3 GLN A 12 -8.150 -2.396 12.554 1.00 2.16 H new ATOM 0 HE21 GLN A 12 -9.143 -0.673 13.540 1.00 4.21 H new ATOM 0 HE22 GLN A 12 -9.760 0.751 12.696 1.00 4.21 H new ATOM 208 N LEU A 13 -4.746 -4.489 10.236 1.00 0.77 N ATOM 209 CA LEU A 13 -4.256 -5.821 9.887 1.00 0.74 C ATOM 210 C LEU A 13 -3.239 -6.333 10.913 1.00 0.70 C ATOM 211 O LEU A 13 -3.156 -7.535 11.150 1.00 0.78 O ATOM 212 CB LEU A 13 -3.626 -5.759 8.486 1.00 0.71 C ATOM 213 CG LEU A 13 -4.578 -6.082 7.318 1.00 0.81 C ATOM 214 CD1 LEU A 13 -4.485 -7.558 6.897 1.00 1.70 C ATOM 215 CD2 LEU A 13 -6.045 -5.694 7.558 1.00 2.01 C ATOM 0 H LEU A 13 -4.359 -3.761 9.636 1.00 0.77 H new ATOM 0 HA LEU A 13 -5.092 -6.521 9.890 1.00 0.74 H new ATOM 0 HB2 LEU A 13 -3.218 -4.760 8.334 1.00 0.71 H new ATOM 0 HB3 LEU A 13 -2.788 -6.455 8.452 1.00 0.71 H new ATOM 0 HG LEU A 13 -4.226 -5.449 6.503 1.00 0.81 H new ATOM 0 HD11 LEU A 13 -5.171 -7.745 6.071 1.00 1.70 H new ATOM 0 HD12 LEU A 13 -3.467 -7.782 6.580 1.00 1.70 H new ATOM 0 HD13 LEU A 13 -4.751 -8.195 7.741 1.00 1.70 H new ATOM 0 HD21 LEU A 13 -6.639 -5.959 6.683 1.00 2.01 H new ATOM 0 HD22 LEU A 13 -6.425 -6.227 8.430 1.00 2.01 H new ATOM 0 HD23 LEU A 13 -6.114 -4.620 7.732 1.00 2.01 H new ATOM 227 N GLY A 14 -2.444 -5.436 11.491 1.00 0.64 N ATOM 228 CA GLY A 14 -1.416 -5.762 12.466 1.00 0.68 C ATOM 229 C GLY A 14 -0.171 -6.293 11.769 1.00 0.54 C ATOM 230 O GLY A 14 0.501 -7.182 12.287 1.00 0.59 O ATOM 0 H GLY A 14 -2.501 -4.438 11.287 1.00 0.64 H new ATOM 0 HA2 GLY A 14 -1.164 -4.876 13.048 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -1.794 -6.507 13.167 1.00 0.68 H new ATOM 234 N LEU A 15 0.138 -5.737 10.595 1.00 0.46 N ATOM 235 CA LEU A 15 1.315 -6.097 9.819 1.00 0.41 C ATOM 236 C LEU A 15 2.232 -4.876 9.733 1.00 0.40 C ATOM 237 O LEU A 15 1.855 -3.782 10.151 1.00 0.50 O ATOM 238 CB LEU A 15 0.883 -6.610 8.438 1.00 0.45 C ATOM 239 CG LEU A 15 -0.039 -7.842 8.526 1.00 0.56 C ATOM 240 CD1 LEU A 15 -0.380 -8.315 7.117 1.00 0.63 C ATOM 241 CD2 LEU A 15 0.601 -9.008 9.292 1.00 0.73 C ATOM 0 H LEU A 15 -0.433 -5.015 10.156 1.00 0.46 H new ATOM 0 HA LEU A 15 1.871 -6.903 10.298 1.00 0.41 H new ATOM 0 HB2 LEU A 15 0.368 -5.812 7.903 1.00 0.45 H new ATOM 0 HB3 LEU A 15 1.769 -6.864 7.855 1.00 0.45 H new ATOM 0 HG LEU A 15 -0.933 -7.537 9.070 1.00 0.56 H new ATOM 0 HD11 LEU A 15 -1.032 -9.187 7.174 1.00 0.63 H new ATOM 0 HD12 LEU A 15 -0.889 -7.516 6.578 1.00 0.63 H new ATOM 0 HD13 LEU A 15 0.537 -8.581 6.591 1.00 0.63 H new ATOM 0 HD21 LEU A 15 -0.093 -9.848 9.322 1.00 0.73 H new ATOM 0 HD22 LEU A 15 1.519 -9.314 8.789 1.00 0.73 H new ATOM 0 HD23 LEU A 15 0.833 -8.692 10.309 1.00 0.73 H new ATOM 253 N ASN A 16 3.436 -5.058 9.194 1.00 0.44 N ATOM 254 CA ASN A 16 4.412 -4.001 8.960 1.00 0.45 C ATOM 255 C ASN A 16 4.625 -3.846 7.459 1.00 0.39 C ATOM 256 O ASN A 16 4.227 -4.697 6.661 1.00 0.37 O ATOM 257 CB ASN A 16 5.742 -4.301 9.676 1.00 0.50 C ATOM 258 CG ASN A 16 6.357 -5.638 9.271 1.00 0.54 C ATOM 259 OD1 ASN A 16 5.744 -6.407 8.548 1.00 1.63 O ATOM 260 ND2 ASN A 16 7.573 -5.940 9.705 1.00 1.29 N ATOM 0 H ASN A 16 3.768 -5.976 8.899 1.00 0.44 H new ATOM 0 HA ASN A 16 4.031 -3.066 9.371 1.00 0.45 H new ATOM 0 HB2 ASN A 16 6.451 -3.502 9.460 1.00 0.50 H new ATOM 0 HB3 ASN A 16 5.576 -4.297 10.753 1.00 0.50 H new ATOM 0 HD21 ASN A 16 8.006 -6.823 9.435 1.00 1.29 H new ATOM 0 HD22 ASN A 16 8.075 -5.289 10.309 1.00 1.29 H new ATOM 267 N GLN A 17 5.252 -2.732 7.071 1.00 0.40 N ATOM 268 CA GLN A 17 5.610 -2.471 5.687 1.00 0.40 C ATOM 269 C GLN A 17 6.362 -3.663 5.077 1.00 0.35 C ATOM 270 O GLN A 17 6.198 -3.925 3.893 1.00 0.38 O ATOM 271 CB GLN A 17 6.438 -1.182 5.584 1.00 0.50 C ATOM 272 CG GLN A 17 5.635 0.090 5.308 1.00 0.90 C ATOM 273 CD GLN A 17 6.548 1.225 4.844 1.00 1.39 C ATOM 274 OE1 GLN A 17 7.479 0.980 4.087 1.00 2.95 O ATOM 275 NE2 GLN A 17 6.307 2.453 5.283 1.00 0.63 N ATOM 0 H GLN A 17 5.523 -1.988 7.714 1.00 0.40 H new ATOM 0 HA GLN A 17 4.692 -2.335 5.115 1.00 0.40 H new ATOM 0 HB2 GLN A 17 6.990 -1.049 6.514 1.00 0.50 H new ATOM 0 HB3 GLN A 17 7.175 -1.306 4.791 1.00 0.50 H new ATOM 0 HG2 GLN A 17 4.881 -0.110 4.546 1.00 0.90 H new ATOM 0 HG3 GLN A 17 5.104 0.392 6.211 1.00 0.90 H new ATOM 0 HE21 GLN A 17 5.523 2.625 5.913 1.00 0.63 H new ATOM 0 HE22 GLN A 17 6.905 3.226 4.991 1.00 0.63 H new ATOM 284 N ALA A 18 7.176 -4.382 5.859 1.00 0.39 N ATOM 285 CA ALA A 18 7.922 -5.539 5.374 1.00 0.44 C ATOM 286 C ALA A 18 6.991 -6.693 4.970 1.00 0.41 C ATOM 287 O ALA A 18 7.025 -7.134 3.823 1.00 0.41 O ATOM 288 CB ALA A 18 8.943 -5.981 6.423 1.00 0.57 C ATOM 0 H ALA A 18 7.333 -4.174 6.845 1.00 0.39 H new ATOM 0 HA ALA A 18 8.458 -5.244 4.472 1.00 0.44 H new ATOM 0 HB1 ALA A 18 9.495 -6.845 6.052 1.00 0.57 H new ATOM 0 HB2 ALA A 18 9.637 -5.165 6.621 1.00 0.57 H new ATOM 0 HB3 ALA A 18 8.426 -6.249 7.344 1.00 0.57 H new ATOM 294 N GLU A 19 6.129 -7.151 5.885 1.00 0.43 N ATOM 295 CA GLU A 19 5.105 -8.155 5.600 1.00 0.45 C ATOM 296 C GLU A 19 4.287 -7.718 4.394 1.00 0.39 C ATOM 297 O GLU A 19 3.981 -8.505 3.496 1.00 0.46 O ATOM 298 CB GLU A 19 4.177 -8.343 6.804 1.00 0.50 C ATOM 299 CG GLU A 19 4.823 -9.265 7.848 1.00 0.47 C ATOM 300 CD GLU A 19 4.752 -10.729 7.419 1.00 1.84 C ATOM 301 OE1 GLU A 19 3.708 -11.101 6.835 1.00 2.86 O ATOM 302 OE2 GLU A 19 5.757 -11.445 7.619 1.00 3.04 O ATOM 0 H GLU A 19 6.125 -6.830 6.853 1.00 0.43 H new ATOM 0 HA GLU A 19 5.599 -9.104 5.390 1.00 0.45 H new ATOM 0 HB2 GLU A 19 3.956 -7.375 7.254 1.00 0.50 H new ATOM 0 HB3 GLU A 19 3.228 -8.766 6.475 1.00 0.50 H new ATOM 0 HG2 GLU A 19 5.864 -8.977 7.995 1.00 0.47 H new ATOM 0 HG3 GLU A 19 4.320 -9.140 8.807 1.00 0.47 H new ATOM 309 N LEU A 20 3.922 -6.438 4.375 1.00 0.31 N ATOM 310 CA LEU A 20 3.155 -5.926 3.267 1.00 0.32 C ATOM 311 C LEU A 20 3.977 -5.961 1.974 1.00 0.31 C ATOM 312 O LEU A 20 3.458 -6.345 0.936 1.00 0.37 O ATOM 313 CB LEU A 20 2.546 -4.563 3.601 1.00 0.37 C ATOM 314 CG LEU A 20 1.133 -4.471 2.992 1.00 0.79 C ATOM 315 CD1 LEU A 20 0.034 -4.403 4.062 1.00 1.81 C ATOM 316 CD2 LEU A 20 1.034 -3.340 1.976 1.00 1.13 C ATOM 0 H LEU A 20 4.144 -5.758 5.102 1.00 0.31 H new ATOM 0 HA LEU A 20 2.302 -6.579 3.085 1.00 0.32 H new ATOM 0 HB2 LEU A 20 2.498 -4.429 4.682 1.00 0.37 H new ATOM 0 HB3 LEU A 20 3.176 -3.765 3.208 1.00 0.37 H new ATOM 0 HG LEU A 20 0.959 -5.400 2.449 1.00 0.79 H new ATOM 0 HD11 LEU A 20 -0.941 -4.339 3.579 1.00 1.81 H new ATOM 0 HD12 LEU A 20 0.074 -5.299 4.682 1.00 1.81 H new ATOM 0 HD13 LEU A 20 0.188 -3.523 4.686 1.00 1.81 H new ATOM 0 HD21 LEU A 20 0.024 -3.305 1.568 1.00 1.13 H new ATOM 0 HD22 LEU A 20 1.261 -2.392 2.464 1.00 1.13 H new ATOM 0 HD23 LEU A 20 1.746 -3.513 1.169 1.00 1.13 H new ATOM 328 N ALA A 21 5.263 -5.626 2.018 1.00 0.32 N ATOM 329 CA ALA A 21 6.140 -5.676 0.857 1.00 0.33 C ATOM 330 C ALA A 21 6.245 -7.090 0.297 1.00 0.31 C ATOM 331 O ALA A 21 6.110 -7.285 -0.912 1.00 0.31 O ATOM 332 CB ALA A 21 7.523 -5.149 1.218 1.00 0.39 C ATOM 0 H ALA A 21 5.728 -5.310 2.869 1.00 0.32 H new ATOM 0 HA ALA A 21 5.706 -5.042 0.084 1.00 0.33 H new ATOM 0 HB1 ALA A 21 8.169 -5.192 0.341 1.00 0.39 H new ATOM 0 HB2 ALA A 21 7.442 -4.117 1.559 1.00 0.39 H new ATOM 0 HB3 ALA A 21 7.949 -5.761 2.013 1.00 0.39 H new ATOM 338 N GLN A 22 6.483 -8.079 1.164 1.00 0.34 N ATOM 339 CA GLN A 22 6.563 -9.461 0.705 1.00 0.39 C ATOM 340 C GLN A 22 5.223 -9.889 0.094 1.00 0.39 C ATOM 341 O GLN A 22 5.215 -10.472 -0.986 1.00 0.44 O ATOM 342 CB GLN A 22 7.087 -10.421 1.789 1.00 0.56 C ATOM 343 CG GLN A 22 6.173 -10.468 3.011 1.00 1.79 C ATOM 344 CD GLN A 22 6.634 -11.399 4.126 1.00 2.14 C ATOM 345 OE1 GLN A 22 7.827 -11.566 4.357 1.00 2.26 O ATOM 346 NE2 GLN A 22 5.682 -11.971 4.855 1.00 3.45 N ATOM 0 H GLN A 22 6.621 -7.949 2.166 1.00 0.34 H new ATOM 0 HA GLN A 22 7.312 -9.518 -0.085 1.00 0.39 H new ATOM 0 HB2 GLN A 22 7.181 -11.423 1.370 1.00 0.56 H new ATOM 0 HB3 GLN A 22 8.085 -10.109 2.096 1.00 0.56 H new ATOM 0 HG2 GLN A 22 6.080 -9.460 3.415 1.00 1.79 H new ATOM 0 HG3 GLN A 22 5.178 -10.776 2.690 1.00 1.79 H new ATOM 0 HE21 GLN A 22 4.700 -11.807 4.631 1.00 3.45 H new ATOM 0 HE22 GLN A 22 5.933 -12.574 5.639 1.00 3.45 H new ATOM 355 N LYS A 23 4.085 -9.575 0.737 1.00 0.39 N ATOM 356 CA LYS A 23 2.784 -9.990 0.208 1.00 0.46 C ATOM 357 C LYS A 23 2.411 -9.204 -1.060 1.00 0.43 C ATOM 358 O LYS A 23 1.686 -9.712 -1.909 1.00 0.55 O ATOM 359 CB LYS A 23 1.702 -9.952 1.303 1.00 0.64 C ATOM 360 CG LYS A 23 0.937 -8.624 1.325 1.00 1.93 C ATOM 361 CD LYS A 23 -0.087 -8.464 2.455 1.00 2.38 C ATOM 362 CE LYS A 23 0.472 -8.808 3.837 1.00 2.39 C ATOM 363 NZ LYS A 23 0.342 -10.240 4.169 1.00 2.39 N ATOM 0 H LYS A 23 4.043 -9.045 1.607 1.00 0.39 H new ATOM 0 HA LYS A 23 2.856 -11.031 -0.107 1.00 0.46 H new ATOM 0 HB2 LYS A 23 0.999 -10.770 1.144 1.00 0.64 H new ATOM 0 HB3 LYS A 23 2.167 -10.116 2.275 1.00 0.64 H new ATOM 0 HG2 LYS A 23 1.660 -7.811 1.397 1.00 1.93 H new ATOM 0 HG3 LYS A 23 0.420 -8.508 0.372 1.00 1.93 H new ATOM 0 HD2 LYS A 23 -0.449 -7.436 2.464 1.00 2.38 H new ATOM 0 HD3 LYS A 23 -0.946 -9.103 2.250 1.00 2.38 H new ATOM 0 HE2 LYS A 23 1.524 -8.525 3.879 1.00 2.39 H new ATOM 0 HE3 LYS A 23 -0.048 -8.217 4.591 1.00 2.39 H new ATOM 0 HZ1 LYS A 23 -0.104 -10.341 5.103 1.00 2.39 H new ATOM 0 HZ2 LYS A 23 -0.246 -10.711 3.452 1.00 2.39 H new ATOM 0 HZ3 LYS A 23 1.285 -10.679 4.186 1.00 2.39 H new ATOM 377 N VAL A 24 2.925 -7.978 -1.189 1.00 0.37 N ATOM 378 CA VAL A 24 2.863 -7.184 -2.409 1.00 0.46 C ATOM 379 C VAL A 24 3.779 -7.772 -3.483 1.00 0.51 C ATOM 380 O VAL A 24 3.479 -7.633 -4.663 1.00 0.68 O ATOM 381 CB VAL A 24 3.231 -5.723 -2.104 1.00 0.46 C ATOM 382 CG1 VAL A 24 3.450 -4.903 -3.381 1.00 0.56 C ATOM 383 CG2 VAL A 24 2.104 -5.044 -1.327 1.00 0.52 C ATOM 0 H VAL A 24 3.407 -7.502 -0.426 1.00 0.37 H new ATOM 0 HA VAL A 24 1.844 -7.208 -2.795 1.00 0.46 H new ATOM 0 HB VAL A 24 4.154 -5.755 -1.525 1.00 0.46 H new ATOM 0 HG11 VAL A 24 3.708 -3.878 -3.115 1.00 0.56 H new ATOM 0 HG12 VAL A 24 4.262 -5.343 -3.961 1.00 0.56 H new ATOM 0 HG13 VAL A 24 2.537 -4.905 -3.976 1.00 0.56 H new ATOM 0 HG21 VAL A 24 2.378 -4.010 -1.118 1.00 0.52 H new ATOM 0 HG22 VAL A 24 1.190 -5.064 -1.920 1.00 0.52 H new ATOM 0 HG23 VAL A 24 1.939 -5.573 -0.388 1.00 0.52 H new ATOM 393 N GLY A 25 4.876 -8.427 -3.105 1.00 0.45 N ATOM 394 CA GLY A 25 5.808 -9.002 -4.061 1.00 0.57 C ATOM 395 C GLY A 25 6.806 -7.941 -4.514 1.00 0.51 C ATOM 396 O GLY A 25 7.197 -7.896 -5.678 1.00 0.64 O ATOM 0 H GLY A 25 5.139 -8.571 -2.130 1.00 0.45 H new ATOM 0 HA2 GLY A 25 6.336 -9.841 -3.608 1.00 0.57 H new ATOM 0 HA3 GLY A 25 5.265 -9.394 -4.921 1.00 0.57 H new ATOM 400 N THR A 26 7.231 -7.088 -3.580 1.00 0.38 N ATOM 401 CA THR A 26 8.252 -6.080 -3.811 1.00 0.40 C ATOM 402 C THR A 26 9.170 -6.044 -2.588 1.00 0.44 C ATOM 403 O THR A 26 9.416 -7.067 -1.954 1.00 0.62 O ATOM 404 CB THR A 26 7.586 -4.728 -4.155 1.00 0.38 C ATOM 405 OG1 THR A 26 8.561 -3.768 -4.537 1.00 0.46 O ATOM 406 CG2 THR A 26 6.757 -4.145 -3.002 1.00 0.33 C ATOM 0 H THR A 26 6.865 -7.083 -2.628 1.00 0.38 H new ATOM 0 HA THR A 26 8.876 -6.319 -4.672 1.00 0.40 H new ATOM 0 HB THR A 26 6.909 -4.940 -4.982 1.00 0.38 H new ATOM 0 HG1 THR A 26 8.115 -2.976 -4.903 1.00 0.46 H new ATOM 0 HG21 THR A 26 6.319 -3.197 -3.312 1.00 0.33 H new ATOM 0 HG22 THR A 26 5.963 -4.842 -2.736 1.00 0.33 H new ATOM 0 HG23 THR A 26 7.401 -3.982 -2.138 1.00 0.33 H new ATOM 414 N THR A 27 9.665 -4.857 -2.260 1.00 0.44 N ATOM 415 CA THR A 27 10.590 -4.597 -1.178 1.00 0.51 C ATOM 416 C THR A 27 10.062 -3.430 -0.353 1.00 0.46 C ATOM 417 O THR A 27 9.462 -2.511 -0.912 1.00 0.45 O ATOM 418 CB THR A 27 11.967 -4.270 -1.776 1.00 0.62 C ATOM 419 OG1 THR A 27 11.813 -3.556 -2.992 1.00 0.75 O ATOM 420 CG2 THR A 27 12.749 -5.553 -2.076 1.00 0.81 C ATOM 0 H THR A 27 9.416 -4.010 -2.771 1.00 0.44 H new ATOM 0 HA THR A 27 10.688 -5.468 -0.529 1.00 0.51 H new ATOM 0 HB THR A 27 12.510 -3.669 -1.047 1.00 0.62 H new ATOM 0 HG1 THR A 27 12.696 -3.351 -3.365 1.00 0.75 H new ATOM 0 HG21 THR A 27 13.720 -5.297 -2.499 1.00 0.81 H new ATOM 0 HG22 THR A 27 12.892 -6.116 -1.154 1.00 0.81 H new ATOM 0 HG23 THR A 27 12.192 -6.160 -2.789 1.00 0.81 H new ATOM 428 N GLN A 28 10.307 -3.471 0.962 1.00 0.52 N ATOM 429 CA GLN A 28 9.875 -2.460 1.920 1.00 0.55 C ATOM 430 C GLN A 28 10.134 -1.055 1.387 1.00 0.55 C ATOM 431 O GLN A 28 9.273 -0.188 1.499 1.00 0.54 O ATOM 432 CB GLN A 28 10.563 -2.692 3.272 1.00 0.68 C ATOM 433 CG GLN A 28 9.750 -2.025 4.385 1.00 1.10 C ATOM 434 CD GLN A 28 10.421 -2.080 5.752 1.00 1.39 C ATOM 435 OE1 GLN A 28 11.423 -2.760 5.941 1.00 2.57 O ATOM 436 NE2 GLN A 28 9.857 -1.376 6.729 1.00 1.79 N ATOM 0 H GLN A 28 10.827 -4.233 1.396 1.00 0.52 H new ATOM 0 HA GLN A 28 8.799 -2.551 2.068 1.00 0.55 H new ATOM 0 HB2 GLN A 28 10.655 -3.761 3.466 1.00 0.68 H new ATOM 0 HB3 GLN A 28 11.573 -2.284 3.252 1.00 0.68 H new ATOM 0 HG2 GLN A 28 9.573 -0.983 4.119 1.00 1.10 H new ATOM 0 HG3 GLN A 28 8.775 -2.508 4.449 1.00 1.10 H new ATOM 0 HE21 GLN A 28 9.023 -0.819 6.541 1.00 1.79 H new ATOM 0 HE22 GLN A 28 10.258 -1.393 7.667 1.00 1.79 H new ATOM 445 N GLN A 29 11.296 -0.854 0.757 1.00 0.61 N ATOM 446 CA GLN A 29 11.639 0.398 0.113 1.00 0.64 C ATOM 447 C GLN A 29 10.484 0.915 -0.741 1.00 0.61 C ATOM 448 O GLN A 29 10.046 2.036 -0.563 1.00 0.72 O ATOM 449 CB GLN A 29 12.938 0.248 -0.688 1.00 0.72 C ATOM 450 CG GLN A 29 12.821 -0.486 -2.027 1.00 2.35 C ATOM 451 CD GLN A 29 14.173 -0.632 -2.709 1.00 3.27 C ATOM 452 OE1 GLN A 29 14.883 -1.607 -2.491 1.00 4.05 O ATOM 453 NE2 GLN A 29 14.534 0.342 -3.539 1.00 3.82 N ATOM 0 H GLN A 29 12.023 -1.566 0.685 1.00 0.61 H new ATOM 0 HA GLN A 29 11.815 1.150 0.882 1.00 0.64 H new ATOM 0 HB2 GLN A 29 13.342 1.243 -0.876 1.00 0.72 H new ATOM 0 HB3 GLN A 29 13.664 -0.280 -0.069 1.00 0.72 H new ATOM 0 HG2 GLN A 29 12.387 -1.473 -1.864 1.00 2.35 H new ATOM 0 HG3 GLN A 29 12.140 0.058 -2.682 1.00 2.35 H new ATOM 0 HE21 GLN A 29 13.914 1.137 -3.693 1.00 3.82 H new ATOM 0 HE22 GLN A 29 15.431 0.294 -4.022 1.00 3.82 H new ATOM 462 N SER A 30 9.972 0.102 -1.658 1.00 0.57 N ATOM 463 CA SER A 30 8.952 0.516 -2.611 1.00 0.60 C ATOM 464 C SER A 30 7.681 0.938 -1.879 1.00 0.53 C ATOM 465 O SER A 30 7.062 1.944 -2.224 1.00 0.57 O ATOM 466 CB SER A 30 8.706 -0.627 -3.595 1.00 0.75 C ATOM 467 OG SER A 30 9.918 -0.882 -4.280 1.00 1.01 O ATOM 0 H SER A 30 10.257 -0.872 -1.761 1.00 0.57 H new ATOM 0 HA SER A 30 9.289 1.386 -3.175 1.00 0.60 H new ATOM 0 HB2 SER A 30 8.372 -1.520 -3.066 1.00 0.75 H new ATOM 0 HB3 SER A 30 7.919 -0.360 -4.300 1.00 0.75 H new ATOM 0 HG SER A 30 9.938 -1.817 -4.571 1.00 1.01 H new ATOM 473 N ILE A 31 7.331 0.193 -0.829 1.00 0.54 N ATOM 474 CA ILE A 31 6.221 0.552 0.034 1.00 0.54 C ATOM 475 C ILE A 31 6.495 1.899 0.713 1.00 0.48 C ATOM 476 O ILE A 31 5.609 2.748 0.736 1.00 0.53 O ATOM 477 CB ILE A 31 5.923 -0.567 1.044 1.00 0.59 C ATOM 478 CG1 ILE A 31 5.800 -1.962 0.400 1.00 0.90 C ATOM 479 CG2 ILE A 31 4.641 -0.236 1.813 1.00 0.80 C ATOM 480 CD1 ILE A 31 4.662 -2.095 -0.617 1.00 0.89 C ATOM 0 H ILE A 31 7.809 -0.667 -0.560 1.00 0.54 H new ATOM 0 HA ILE A 31 5.322 0.668 -0.572 1.00 0.54 H new ATOM 0 HB ILE A 31 6.777 -0.614 1.720 1.00 0.59 H new ATOM 0 HG12 ILE A 31 6.741 -2.205 -0.093 1.00 0.90 H new ATOM 0 HG13 ILE A 31 5.654 -2.700 1.188 1.00 0.90 H new ATOM 0 HG21 ILE A 31 4.431 -1.031 2.529 1.00 0.80 H new ATOM 0 HG22 ILE A 31 4.769 0.707 2.344 1.00 0.80 H new ATOM 0 HG23 ILE A 31 3.810 -0.149 1.114 1.00 0.80 H new ATOM 0 HD11 ILE A 31 4.650 -3.108 -1.019 1.00 0.89 H new ATOM 0 HD12 ILE A 31 3.710 -1.888 -0.127 1.00 0.89 H new ATOM 0 HD13 ILE A 31 4.815 -1.384 -1.429 1.00 0.89 H new ATOM 492 N GLU A 32 7.702 2.122 1.237 1.00 0.49 N ATOM 493 CA GLU A 32 8.058 3.370 1.901 1.00 0.48 C ATOM 494 C GLU A 32 8.022 4.542 0.917 1.00 0.50 C ATOM 495 O GLU A 32 7.316 5.522 1.128 1.00 0.55 O ATOM 496 CB GLU A 32 9.419 3.240 2.592 1.00 0.58 C ATOM 497 CG GLU A 32 9.746 4.515 3.382 1.00 0.81 C ATOM 498 CD GLU A 32 10.336 4.177 4.742 1.00 1.92 C ATOM 499 OE1 GLU A 32 11.493 3.708 4.755 1.00 2.69 O ATOM 500 OE2 GLU A 32 9.599 4.370 5.732 1.00 3.25 O ATOM 0 H GLU A 32 8.459 1.439 1.211 1.00 0.49 H new ATOM 0 HA GLU A 32 7.318 3.579 2.673 1.00 0.48 H new ATOM 0 HB2 GLU A 32 9.412 2.381 3.263 1.00 0.58 H new ATOM 0 HB3 GLU A 32 10.195 3.057 1.848 1.00 0.58 H new ATOM 0 HG2 GLU A 32 10.450 5.126 2.818 1.00 0.81 H new ATOM 0 HG3 GLU A 32 8.841 5.109 3.512 1.00 0.81 H new ATOM 507 N GLN A 33 8.762 4.430 -0.186 1.00 0.61 N ATOM 508 CA GLN A 33 8.786 5.397 -1.269 1.00 0.76 C ATOM 509 C GLN A 33 7.351 5.759 -1.684 1.00 0.75 C ATOM 510 O GLN A 33 7.039 6.933 -1.889 1.00 0.83 O ATOM 511 CB GLN A 33 9.609 4.836 -2.447 1.00 0.96 C ATOM 512 CG GLN A 33 11.100 4.596 -2.145 1.00 2.95 C ATOM 513 CD GLN A 33 11.811 5.812 -1.571 1.00 4.29 C ATOM 514 OE1 GLN A 33 11.923 6.826 -2.251 1.00 4.64 O ATOM 515 NE2 GLN A 33 12.309 5.719 -0.342 1.00 5.90 N ATOM 0 H GLN A 33 9.380 3.635 -0.350 1.00 0.61 H new ATOM 0 HA GLN A 33 9.268 6.316 -0.936 1.00 0.76 H new ATOM 0 HB2 GLN A 33 9.163 3.894 -2.766 1.00 0.96 H new ATOM 0 HB3 GLN A 33 9.531 5.527 -3.287 1.00 0.96 H new ATOM 0 HG2 GLN A 33 11.191 3.768 -1.442 1.00 2.95 H new ATOM 0 HG3 GLN A 33 11.603 4.292 -3.063 1.00 2.95 H new ATOM 0 HE21 GLN A 33 12.194 4.857 0.191 1.00 5.90 H new ATOM 0 HE22 GLN A 33 12.806 6.510 0.068 1.00 5.90 H new ATOM 524 N LEU A 34 6.469 4.758 -1.788 1.00 0.73 N ATOM 525 CA LEU A 34 5.060 4.995 -2.066 1.00 0.78 C ATOM 526 C LEU A 34 4.332 5.677 -0.900 1.00 0.73 C ATOM 527 O LEU A 34 3.569 6.610 -1.141 1.00 0.79 O ATOM 528 CB LEU A 34 4.374 3.689 -2.459 1.00 0.84 C ATOM 529 CG LEU A 34 2.903 3.908 -2.842 1.00 0.89 C ATOM 530 CD1 LEU A 34 2.775 4.905 -4.000 1.00 1.19 C ATOM 531 CD2 LEU A 34 2.333 2.552 -3.240 1.00 1.29 C ATOM 0 H LEU A 34 6.715 3.774 -1.682 1.00 0.73 H new ATOM 0 HA LEU A 34 5.007 5.689 -2.905 1.00 0.78 H new ATOM 0 HB2 LEU A 34 4.904 3.238 -3.298 1.00 0.84 H new ATOM 0 HB3 LEU A 34 4.432 2.984 -1.629 1.00 0.84 H new ATOM 0 HG LEU A 34 2.353 4.328 -2.000 1.00 0.89 H new ATOM 0 HD11 LEU A 34 1.722 5.040 -4.249 1.00 1.19 H new ATOM 0 HD12 LEU A 34 3.204 5.863 -3.705 1.00 1.19 H new ATOM 0 HD13 LEU A 34 3.308 4.522 -4.870 1.00 1.19 H new ATOM 0 HD21 LEU A 34 1.286 2.666 -3.520 1.00 1.29 H new ATOM 0 HD22 LEU A 34 2.894 2.156 -4.086 1.00 1.29 H new ATOM 0 HD23 LEU A 34 2.411 1.863 -2.399 1.00 1.29 H new ATOM 543 N GLU A 35 4.567 5.261 0.350 1.00 0.66 N ATOM 544 CA GLU A 35 4.065 5.961 1.533 1.00 0.65 C ATOM 545 C GLU A 35 4.447 7.446 1.459 1.00 0.68 C ATOM 546 O GLU A 35 3.619 8.312 1.717 1.00 0.83 O ATOM 547 CB GLU A 35 4.578 5.337 2.851 1.00 0.60 C ATOM 548 CG GLU A 35 3.624 4.330 3.533 1.00 0.74 C ATOM 549 CD GLU A 35 3.703 4.381 5.064 1.00 1.79 C ATOM 550 OE1 GLU A 35 3.627 5.500 5.609 1.00 3.10 O ATOM 551 OE2 GLU A 35 3.800 3.294 5.681 1.00 2.57 O ATOM 0 H GLU A 35 5.112 4.427 0.568 1.00 0.66 H new ATOM 0 HA GLU A 35 2.980 5.861 1.538 1.00 0.65 H new ATOM 0 HB2 GLU A 35 5.524 4.834 2.649 1.00 0.60 H new ATOM 0 HB3 GLU A 35 4.789 6.142 3.554 1.00 0.60 H new ATOM 0 HG2 GLU A 35 2.601 4.536 3.219 1.00 0.74 H new ATOM 0 HG3 GLU A 35 3.864 3.322 3.195 1.00 0.74 H new ATOM 558 N ASN A 36 5.668 7.769 1.030 1.00 0.68 N ATOM 559 CA ASN A 36 6.093 9.162 0.899 1.00 0.76 C ATOM 560 C ASN A 36 5.412 9.881 -0.278 1.00 0.69 C ATOM 561 O ASN A 36 5.637 11.072 -0.472 1.00 0.74 O ATOM 562 CB ASN A 36 7.619 9.308 0.779 1.00 1.07 C ATOM 563 CG ASN A 36 8.472 8.330 1.585 1.00 1.65 C ATOM 564 OD1 ASN A 36 9.532 7.926 1.119 1.00 3.02 O ATOM 565 ND2 ASN A 36 8.038 7.936 2.777 1.00 2.88 N ATOM 0 H ASN A 36 6.378 7.086 0.768 1.00 0.68 H new ATOM 0 HA ASN A 36 5.775 9.641 1.825 1.00 0.76 H new ATOM 0 HB2 ASN A 36 7.888 9.206 -0.272 1.00 1.07 H new ATOM 0 HB3 ASN A 36 7.888 10.321 1.080 1.00 1.07 H new ATOM 0 HD21 ASN A 36 8.591 7.281 3.330 1.00 2.88 H new ATOM 0 HD22 ASN A 36 7.152 8.289 3.139 1.00 2.88 H new ATOM 572 N GLY A 37 4.577 9.190 -1.061 1.00 0.76 N ATOM 573 CA GLY A 37 3.783 9.774 -2.131 1.00 1.09 C ATOM 574 C GLY A 37 4.665 10.266 -3.271 1.00 0.68 C ATOM 575 O GLY A 37 4.485 11.373 -3.772 1.00 0.83 O ATOM 0 H GLY A 37 4.436 8.185 -0.960 1.00 0.76 H new ATOM 0 HA2 GLY A 37 3.077 9.034 -2.508 1.00 1.09 H new ATOM 0 HA3 GLY A 37 3.195 10.604 -1.739 1.00 1.09 H new ATOM 579 N LYS A 38 5.610 9.424 -3.702 1.00 1.19 N ATOM 580 CA LYS A 38 6.541 9.766 -4.773 1.00 2.03 C ATOM 581 C LYS A 38 6.009 9.385 -6.153 1.00 1.90 C ATOM 582 O LYS A 38 6.651 9.690 -7.156 1.00 2.48 O ATOM 583 CB LYS A 38 7.891 9.092 -4.524 1.00 2.86 C ATOM 584 CG LYS A 38 8.492 9.601 -3.211 1.00 3.01 C ATOM 585 CD LYS A 38 9.798 8.899 -2.834 1.00 3.46 C ATOM 586 CE LYS A 38 10.975 9.216 -3.772 1.00 4.46 C ATOM 587 NZ LYS A 38 10.994 8.354 -4.971 1.00 5.60 N ATOM 0 H LYS A 38 5.748 8.490 -3.317 1.00 1.19 H new ATOM 0 HA LYS A 38 6.662 10.849 -4.765 1.00 2.03 H new ATOM 0 HB2 LYS A 38 7.765 8.010 -4.481 1.00 2.86 H new ATOM 0 HB3 LYS A 38 8.570 9.301 -5.350 1.00 2.86 H new ATOM 0 HG2 LYS A 38 8.674 10.673 -3.293 1.00 3.01 H new ATOM 0 HG3 LYS A 38 7.767 9.461 -2.409 1.00 3.01 H new ATOM 0 HD2 LYS A 38 10.071 9.183 -1.818 1.00 3.46 H new ATOM 0 HD3 LYS A 38 9.631 7.822 -2.830 1.00 3.46 H new ATOM 0 HE2 LYS A 38 10.918 10.260 -4.080 1.00 4.46 H new ATOM 0 HE3 LYS A 38 11.911 9.095 -3.227 1.00 4.46 H new ATOM 0 HZ1 LYS A 38 11.965 8.028 -5.149 1.00 5.60 H new ATOM 0 HZ2 LYS A 38 10.375 7.532 -4.818 1.00 5.60 H new ATOM 0 HZ3 LYS A 38 10.655 8.894 -5.792 1.00 5.60 H new ATOM 601 N THR A 39 4.866 8.700 -6.229 1.00 1.35 N ATOM 602 CA THR A 39 4.216 8.417 -7.493 1.00 1.36 C ATOM 603 C THR A 39 2.711 8.514 -7.296 1.00 1.29 C ATOM 604 O THR A 39 2.224 8.461 -6.169 1.00 1.35 O ATOM 605 CB THR A 39 4.658 7.050 -8.048 1.00 1.51 C ATOM 606 OG1 THR A 39 4.613 7.088 -9.459 1.00 2.81 O ATOM 607 CG2 THR A 39 3.781 5.891 -7.574 1.00 1.14 C ATOM 0 H THR A 39 4.374 8.331 -5.416 1.00 1.35 H new ATOM 0 HA THR A 39 4.513 9.151 -8.242 1.00 1.36 H new ATOM 0 HB THR A 39 5.667 6.873 -7.676 1.00 1.51 H new ATOM 0 HG1 THR A 39 4.895 6.221 -9.819 1.00 2.81 H new ATOM 0 HG21 THR A 39 4.148 4.958 -8.002 1.00 1.14 H new ATOM 0 HG22 THR A 39 3.816 5.830 -6.486 1.00 1.14 H new ATOM 0 HG23 THR A 39 2.753 6.058 -7.895 1.00 1.14 H new ATOM 615 N LYS A 40 1.993 8.638 -8.413 1.00 1.46 N ATOM 616 CA LYS A 40 0.541 8.673 -8.443 1.00 1.67 C ATOM 617 C LYS A 40 -0.031 7.263 -8.627 1.00 1.45 C ATOM 618 O LYS A 40 -1.072 6.947 -8.060 1.00 1.55 O ATOM 619 CB LYS A 40 0.062 9.655 -9.526 1.00 2.15 C ATOM 620 CG LYS A 40 0.679 9.426 -10.918 1.00 2.52 C ATOM 621 CD LYS A 40 1.791 10.428 -11.267 1.00 2.80 C ATOM 622 CE LYS A 40 1.229 11.822 -11.609 1.00 3.49 C ATOM 623 NZ LYS A 40 1.952 12.461 -12.731 1.00 4.49 N ATOM 0 H LYS A 40 2.418 8.718 -9.337 1.00 1.46 H new ATOM 0 HA LYS A 40 0.166 9.037 -7.486 1.00 1.67 H new ATOM 0 HB2 LYS A 40 -1.023 9.584 -9.608 1.00 2.15 H new ATOM 0 HB3 LYS A 40 0.292 10.671 -9.204 1.00 2.15 H new ATOM 0 HG2 LYS A 40 1.084 8.415 -10.966 1.00 2.52 H new ATOM 0 HG3 LYS A 40 -0.107 9.491 -11.670 1.00 2.52 H new ATOM 0 HD2 LYS A 40 2.480 10.512 -10.426 1.00 2.80 H new ATOM 0 HD3 LYS A 40 2.365 10.051 -12.114 1.00 2.80 H new ATOM 0 HE2 LYS A 40 0.173 11.733 -11.864 1.00 3.49 H new ATOM 0 HE3 LYS A 40 1.291 12.462 -10.729 1.00 3.49 H new ATOM 0 HZ1 LYS A 40 1.538 13.395 -12.924 1.00 4.49 H new ATOM 0 HZ2 LYS A 40 2.955 12.572 -12.479 1.00 4.49 H new ATOM 0 HZ3 LYS A 40 1.872 11.865 -13.580 1.00 4.49 H new ATOM 637 N ARG A 41 0.627 6.420 -9.435 1.00 1.26 N ATOM 638 CA ARG A 41 0.138 5.094 -9.788 1.00 1.07 C ATOM 639 C ARG A 41 1.335 4.147 -9.972 1.00 0.84 C ATOM 640 O ARG A 41 1.933 4.127 -11.046 1.00 0.99 O ATOM 641 CB ARG A 41 -0.750 5.199 -11.037 1.00 1.26 C ATOM 642 CG ARG A 41 -1.779 4.065 -11.140 1.00 1.30 C ATOM 643 CD ARG A 41 -1.168 2.725 -11.579 1.00 2.14 C ATOM 644 NE ARG A 41 -2.164 1.866 -12.245 1.00 3.02 N ATOM 645 CZ ARG A 41 -2.689 2.111 -13.458 1.00 3.13 C ATOM 646 NH1 ARG A 41 -2.276 3.179 -14.151 1.00 3.13 N ATOM 647 NH2 ARG A 41 -3.625 1.303 -13.969 1.00 4.14 N ATOM 0 H ARG A 41 1.524 6.649 -9.863 1.00 1.26 H new ATOM 0 HA ARG A 41 -0.480 4.676 -8.993 1.00 1.07 H new ATOM 0 HB2 ARG A 41 -1.272 6.156 -11.025 1.00 1.26 H new ATOM 0 HB3 ARG A 41 -0.119 5.191 -11.926 1.00 1.26 H new ATOM 0 HG2 ARG A 41 -2.264 3.935 -10.172 1.00 1.30 H new ATOM 0 HG3 ARG A 41 -2.555 4.352 -11.850 1.00 1.30 H new ATOM 0 HD2 ARG A 41 -0.335 2.909 -12.257 1.00 2.14 H new ATOM 0 HD3 ARG A 41 -0.763 2.207 -10.710 1.00 2.14 H new ATOM 0 HE ARG A 41 -2.476 1.029 -11.752 1.00 3.02 H new ATOM 0 HH11 ARG A 41 -1.568 3.799 -13.758 1.00 3.13 H new ATOM 0 HH12 ARG A 41 -2.669 3.372 -15.072 1.00 3.13 H new ATOM 0 HH21 ARG A 41 -3.946 0.494 -13.437 1.00 4.14 H new ATOM 0 HH22 ARG A 41 -4.018 1.496 -14.890 1.00 4.14 H new ATOM 661 N PRO A 42 1.719 3.394 -8.930 1.00 0.67 N ATOM 662 CA PRO A 42 2.829 2.454 -8.976 1.00 0.64 C ATOM 663 C PRO A 42 2.477 1.232 -9.824 1.00 0.61 C ATOM 664 O PRO A 42 1.322 1.012 -10.180 1.00 0.68 O ATOM 665 CB PRO A 42 3.106 2.057 -7.521 1.00 0.71 C ATOM 666 CG PRO A 42 1.812 2.376 -6.778 1.00 0.73 C ATOM 667 CD PRO A 42 1.070 3.389 -7.636 1.00 0.71 C ATOM 0 HA PRO A 42 3.710 2.901 -9.437 1.00 0.64 H new ATOM 0 HB2 PRO A 42 3.358 1.000 -7.440 1.00 0.71 H new ATOM 0 HB3 PRO A 42 3.946 2.617 -7.111 1.00 0.71 H new ATOM 0 HG2 PRO A 42 1.214 1.476 -6.633 1.00 0.73 H new ATOM 0 HG3 PRO A 42 2.021 2.783 -5.789 1.00 0.73 H new ATOM 0 HD2 PRO A 42 0.018 3.119 -7.732 1.00 0.71 H new ATOM 0 HD3 PRO A 42 1.104 4.379 -7.182 1.00 0.71 H new ATOM 675 N ARG A 43 3.478 0.403 -10.125 1.00 0.62 N ATOM 676 CA ARG A 43 3.249 -0.834 -10.861 1.00 0.63 C ATOM 677 C ARG A 43 2.466 -1.814 -9.993 1.00 0.52 C ATOM 678 O ARG A 43 1.579 -2.505 -10.480 1.00 0.53 O ATOM 679 CB ARG A 43 4.576 -1.443 -11.343 1.00 0.76 C ATOM 680 CG ARG A 43 5.066 -0.810 -12.654 1.00 2.14 C ATOM 681 CD ARG A 43 5.774 0.539 -12.462 1.00 3.59 C ATOM 682 NE ARG A 43 5.922 1.254 -13.740 1.00 5.05 N ATOM 683 CZ ARG A 43 6.824 0.985 -14.699 1.00 5.57 C ATOM 684 NH1 ARG A 43 7.719 0.008 -14.521 1.00 4.97 N ATOM 685 NH2 ARG A 43 6.821 1.696 -15.833 1.00 7.23 N ATOM 0 H ARG A 43 4.452 0.568 -9.870 1.00 0.62 H new ATOM 0 HA ARG A 43 2.657 -0.612 -11.749 1.00 0.63 H new ATOM 0 HB2 ARG A 43 5.335 -1.310 -10.572 1.00 0.76 H new ATOM 0 HB3 ARG A 43 4.450 -2.516 -11.485 1.00 0.76 H new ATOM 0 HG2 ARG A 43 5.749 -1.501 -13.148 1.00 2.14 H new ATOM 0 HG3 ARG A 43 4.215 -0.672 -13.321 1.00 2.14 H new ATOM 0 HD2 ARG A 43 5.206 1.153 -11.763 1.00 3.59 H new ATOM 0 HD3 ARG A 43 6.756 0.376 -12.018 1.00 3.59 H new ATOM 0 HE ARG A 43 5.279 2.027 -13.914 1.00 5.05 H new ATOM 0 HH11 ARG A 43 7.717 -0.534 -13.657 1.00 4.97 H new ATOM 0 HH12 ARG A 43 8.403 -0.196 -15.249 1.00 4.97 H new ATOM 0 HH21 ARG A 43 6.135 2.439 -15.967 1.00 7.23 H new ATOM 0 HH22 ARG A 43 7.504 1.495 -16.563 1.00 7.23 H new ATOM 699 N PHE A 44 2.768 -1.821 -8.695 1.00 0.46 N ATOM 700 CA PHE A 44 2.164 -2.713 -7.720 1.00 0.37 C ATOM 701 C PHE A 44 0.937 -2.073 -7.077 1.00 0.41 C ATOM 702 O PHE A 44 0.551 -2.445 -5.973 1.00 0.44 O ATOM 703 CB PHE A 44 3.228 -3.107 -6.687 1.00 0.36 C ATOM 704 CG PHE A 44 3.953 -1.936 -6.055 1.00 0.39 C ATOM 705 CD1 PHE A 44 5.111 -1.416 -6.662 1.00 1.90 C ATOM 706 CD2 PHE A 44 3.451 -1.344 -4.885 1.00 1.72 C ATOM 707 CE1 PHE A 44 5.714 -0.256 -6.147 1.00 2.00 C ATOM 708 CE2 PHE A 44 4.119 -0.252 -4.310 1.00 1.71 C ATOM 709 CZ PHE A 44 5.217 0.327 -4.969 1.00 0.72 C ATOM 0 H PHE A 44 3.457 -1.189 -8.288 1.00 0.46 H new ATOM 0 HA PHE A 44 1.809 -3.618 -8.213 1.00 0.37 H new ATOM 0 HB2 PHE A 44 2.753 -3.692 -5.899 1.00 0.36 H new ATOM 0 HB3 PHE A 44 3.961 -3.755 -7.168 1.00 0.36 H new ATOM 0 HD1 PHE A 44 5.536 -1.909 -7.524 1.00 1.90 H new ATOM 0 HD2 PHE A 44 2.551 -1.729 -4.428 1.00 1.72 H new ATOM 0 HE1 PHE A 44 6.558 0.187 -6.656 1.00 2.00 H new ATOM 0 HE2 PHE A 44 3.789 0.144 -3.361 1.00 1.71 H new ATOM 0 HZ PHE A 44 5.678 1.219 -4.571 1.00 0.72 H new ATOM 719 N LEU A 45 0.284 -1.132 -7.766 1.00 0.49 N ATOM 720 CA LEU A 45 -0.978 -0.577 -7.299 1.00 0.61 C ATOM 721 C LEU A 45 -2.033 -1.681 -7.090 1.00 0.60 C ATOM 722 O LEU A 45 -2.609 -1.744 -6.004 1.00 0.62 O ATOM 723 CB LEU A 45 -1.405 0.580 -8.228 1.00 0.85 C ATOM 724 CG LEU A 45 -2.226 1.733 -7.618 1.00 0.88 C ATOM 725 CD1 LEU A 45 -3.706 1.492 -7.826 1.00 2.20 C ATOM 726 CD2 LEU A 45 -1.960 2.025 -6.141 1.00 1.84 C ATOM 0 H LEU A 45 0.614 -0.742 -8.649 1.00 0.49 H new ATOM 0 HA LEU A 45 -0.860 -0.139 -6.308 1.00 0.61 H new ATOM 0 HB2 LEU A 45 -0.503 1.008 -8.665 1.00 0.85 H new ATOM 0 HB3 LEU A 45 -1.985 0.154 -9.047 1.00 0.85 H new ATOM 0 HG LEU A 45 -1.890 2.621 -8.154 1.00 0.88 H new ATOM 0 HD11 LEU A 45 -4.273 2.314 -7.390 1.00 2.20 H new ATOM 0 HD12 LEU A 45 -3.918 1.431 -8.893 1.00 2.20 H new ATOM 0 HD13 LEU A 45 -3.994 0.557 -7.345 1.00 2.20 H new ATOM 0 HD21 LEU A 45 -2.589 2.853 -5.815 1.00 1.84 H new ATOM 0 HD22 LEU A 45 -2.189 1.139 -5.548 1.00 1.84 H new ATOM 0 HD23 LEU A 45 -0.912 2.291 -6.006 1.00 1.84 H new ATOM 738 N PRO A 46 -2.281 -2.590 -8.059 1.00 0.59 N ATOM 739 CA PRO A 46 -3.238 -3.669 -7.861 1.00 0.61 C ATOM 740 C PRO A 46 -2.750 -4.643 -6.793 1.00 0.54 C ATOM 741 O PRO A 46 -3.533 -5.069 -5.947 1.00 0.58 O ATOM 742 CB PRO A 46 -3.446 -4.330 -9.224 1.00 0.67 C ATOM 743 CG PRO A 46 -2.233 -3.930 -10.062 1.00 0.68 C ATOM 744 CD PRO A 46 -1.592 -2.747 -9.336 1.00 0.61 C ATOM 0 HA PRO A 46 -4.192 -3.295 -7.490 1.00 0.61 H new ATOM 0 HB2 PRO A 46 -3.516 -5.413 -9.128 1.00 0.67 H new ATOM 0 HB3 PRO A 46 -4.372 -3.990 -9.687 1.00 0.67 H new ATOM 0 HG2 PRO A 46 -1.531 -4.759 -10.153 1.00 0.68 H new ATOM 0 HG3 PRO A 46 -2.531 -3.652 -11.073 1.00 0.68 H new ATOM 0 HD2 PRO A 46 -0.528 -2.925 -9.178 1.00 0.61 H new ATOM 0 HD3 PRO A 46 -1.678 -1.839 -9.932 1.00 0.61 H new ATOM 752 N GLU A 47 -1.459 -4.973 -6.814 1.00 0.47 N ATOM 753 CA GLU A 47 -0.859 -5.882 -5.854 1.00 0.42 C ATOM 754 C GLU A 47 -1.077 -5.356 -4.431 1.00 0.40 C ATOM 755 O GLU A 47 -1.496 -6.106 -3.557 1.00 0.43 O ATOM 756 CB GLU A 47 0.623 -6.083 -6.192 1.00 0.37 C ATOM 757 CG GLU A 47 0.825 -6.553 -7.642 1.00 0.55 C ATOM 758 CD GLU A 47 2.298 -6.760 -7.973 1.00 1.55 C ATOM 759 OE1 GLU A 47 2.957 -5.737 -8.260 1.00 3.10 O ATOM 760 OE2 GLU A 47 2.728 -7.930 -7.959 1.00 2.19 O ATOM 0 H GLU A 47 -0.801 -4.612 -7.504 1.00 0.47 H new ATOM 0 HA GLU A 47 -1.338 -6.859 -5.909 1.00 0.42 H new ATOM 0 HB2 GLU A 47 1.160 -5.148 -6.036 1.00 0.37 H new ATOM 0 HB3 GLU A 47 1.054 -6.816 -5.510 1.00 0.37 H new ATOM 0 HG2 GLU A 47 0.283 -7.485 -7.800 1.00 0.55 H new ATOM 0 HG3 GLU A 47 0.400 -5.817 -8.325 1.00 0.55 H new ATOM 767 N LEU A 48 -0.844 -4.061 -4.202 1.00 0.42 N ATOM 768 CA LEU A 48 -1.079 -3.400 -2.924 1.00 0.49 C ATOM 769 C LEU A 48 -2.566 -3.385 -2.577 1.00 0.55 C ATOM 770 O LEU A 48 -2.941 -3.654 -1.434 1.00 0.66 O ATOM 771 CB LEU A 48 -0.440 -2.001 -2.947 1.00 0.58 C ATOM 772 CG LEU A 48 -0.606 -1.172 -1.661 1.00 0.81 C ATOM 773 CD1 LEU A 48 0.006 -1.844 -0.438 1.00 1.38 C ATOM 774 CD2 LEU A 48 0.084 0.181 -1.845 1.00 1.81 C ATOM 0 H LEU A 48 -0.479 -3.433 -4.918 1.00 0.42 H new ATOM 0 HA LEU A 48 -0.600 -3.962 -2.122 1.00 0.49 H new ATOM 0 HB2 LEU A 48 0.625 -2.111 -3.152 1.00 0.58 H new ATOM 0 HB3 LEU A 48 -0.868 -1.440 -3.777 1.00 0.58 H new ATOM 0 HG LEU A 48 -1.677 -1.066 -1.490 1.00 0.81 H new ATOM 0 HD11 LEU A 48 -0.143 -1.212 0.437 1.00 1.38 H new ATOM 0 HD12 LEU A 48 -0.474 -2.809 -0.275 1.00 1.38 H new ATOM 0 HD13 LEU A 48 1.073 -1.993 -0.601 1.00 1.38 H new ATOM 0 HD21 LEU A 48 -0.030 0.774 -0.937 1.00 1.81 H new ATOM 0 HD22 LEU A 48 1.144 0.025 -2.046 1.00 1.81 H new ATOM 0 HD23 LEU A 48 -0.370 0.710 -2.683 1.00 1.81 H new ATOM 786 N ALA A 49 -3.424 -3.079 -3.555 1.00 0.54 N ATOM 787 CA ALA A 49 -4.861 -3.062 -3.317 1.00 0.63 C ATOM 788 C ALA A 49 -5.312 -4.430 -2.808 1.00 0.62 C ATOM 789 O ALA A 49 -5.879 -4.536 -1.721 1.00 0.66 O ATOM 790 CB ALA A 49 -5.628 -2.611 -4.566 1.00 0.68 C ATOM 0 H ALA A 49 -3.147 -2.843 -4.508 1.00 0.54 H new ATOM 0 HA ALA A 49 -5.090 -2.328 -2.545 1.00 0.63 H new ATOM 0 HB1 ALA A 49 -6.697 -2.609 -4.355 1.00 0.68 H new ATOM 0 HB2 ALA A 49 -5.311 -1.606 -4.844 1.00 0.68 H new ATOM 0 HB3 ALA A 49 -5.421 -3.297 -5.387 1.00 0.68 H new ATOM 796 N SER A 50 -4.993 -5.484 -3.560 1.00 0.61 N ATOM 797 CA SER A 50 -5.267 -6.858 -3.163 1.00 0.62 C ATOM 798 C SER A 50 -4.581 -7.216 -1.844 1.00 0.61 C ATOM 799 O SER A 50 -5.196 -7.868 -1.004 1.00 0.60 O ATOM 800 CB SER A 50 -4.858 -7.822 -4.284 1.00 0.66 C ATOM 801 OG SER A 50 -5.945 -8.014 -5.167 1.00 2.00 O ATOM 0 H SER A 50 -4.534 -5.404 -4.467 1.00 0.61 H new ATOM 0 HA SER A 50 -6.340 -6.954 -2.996 1.00 0.62 H new ATOM 0 HB2 SER A 50 -4.002 -7.421 -4.827 1.00 0.66 H new ATOM 0 HB3 SER A 50 -4.548 -8.777 -3.860 1.00 0.66 H new ATOM 0 HG SER A 50 -5.680 -8.629 -5.883 1.00 2.00 H new ATOM 807 N ALA A 51 -3.324 -6.808 -1.653 1.00 0.67 N ATOM 808 CA ALA A 51 -2.556 -7.095 -0.447 1.00 0.72 C ATOM 809 C ALA A 51 -3.334 -6.691 0.799 1.00 0.64 C ATOM 810 O ALA A 51 -3.377 -7.449 1.767 1.00 0.70 O ATOM 811 CB ALA A 51 -1.210 -6.366 -0.473 1.00 0.91 C ATOM 0 H ALA A 51 -2.808 -6.262 -2.343 1.00 0.67 H new ATOM 0 HA ALA A 51 -2.375 -8.169 -0.417 1.00 0.72 H new ATOM 0 HB1 ALA A 51 -0.655 -6.595 0.436 1.00 0.91 H new ATOM 0 HB2 ALA A 51 -0.636 -6.692 -1.340 1.00 0.91 H new ATOM 0 HB3 ALA A 51 -1.380 -5.291 -0.534 1.00 0.91 H new ATOM 817 N LEU A 52 -3.924 -5.489 0.782 1.00 0.63 N ATOM 818 CA LEU A 52 -4.772 -5.042 1.877 1.00 0.67 C ATOM 819 C LEU A 52 -6.190 -5.617 1.794 1.00 0.66 C ATOM 820 O LEU A 52 -6.809 -5.865 2.828 1.00 0.83 O ATOM 821 CB LEU A 52 -4.816 -3.506 1.953 1.00 0.81 C ATOM 822 CG LEU A 52 -3.925 -2.869 3.034 1.00 1.27 C ATOM 823 CD1 LEU A 52 -3.807 -3.697 4.324 1.00 2.73 C ATOM 824 CD2 LEU A 52 -2.534 -2.521 2.528 1.00 1.32 C ATOM 0 H LEU A 52 -3.826 -4.816 0.022 1.00 0.63 H new ATOM 0 HA LEU A 52 -4.323 -5.424 2.793 1.00 0.67 H new ATOM 0 HB2 LEU A 52 -4.524 -3.103 0.983 1.00 0.81 H new ATOM 0 HB3 LEU A 52 -5.847 -3.198 2.129 1.00 0.81 H new ATOM 0 HG LEU A 52 -4.451 -1.947 3.284 1.00 1.27 H new ATOM 0 HD11 LEU A 52 -3.162 -3.177 5.032 1.00 2.73 H new ATOM 0 HD12 LEU A 52 -4.796 -3.829 4.763 1.00 2.73 H new ATOM 0 HD13 LEU A 52 -3.379 -4.672 4.092 1.00 2.73 H new ATOM 0 HD21 LEU A 52 -1.954 -2.075 3.336 1.00 1.32 H new ATOM 0 HD22 LEU A 52 -2.036 -3.426 2.180 1.00 1.32 H new ATOM 0 HD23 LEU A 52 -2.613 -1.811 1.704 1.00 1.32 H new ATOM 836 N GLY A 53 -6.718 -5.776 0.581 1.00 0.62 N ATOM 837 CA GLY A 53 -8.066 -6.258 0.318 1.00 0.65 C ATOM 838 C GLY A 53 -9.009 -5.098 -0.003 1.00 0.81 C ATOM 839 O GLY A 53 -10.150 -5.081 0.451 1.00 1.27 O ATOM 0 H GLY A 53 -6.199 -5.565 -0.271 1.00 0.62 H new ATOM 0 HA2 GLY A 53 -8.049 -6.959 -0.516 1.00 0.65 H new ATOM 0 HA3 GLY A 53 -8.437 -6.804 1.186 1.00 0.65 H new ATOM 843 N VAL A 54 -8.528 -4.128 -0.783 1.00 0.54 N ATOM 844 CA VAL A 54 -9.272 -2.967 -1.256 1.00 0.59 C ATOM 845 C VAL A 54 -9.091 -2.857 -2.770 1.00 0.55 C ATOM 846 O VAL A 54 -8.236 -3.524 -3.348 1.00 0.56 O ATOM 847 CB VAL A 54 -8.784 -1.689 -0.548 1.00 0.60 C ATOM 848 CG1 VAL A 54 -9.261 -1.649 0.907 1.00 0.94 C ATOM 849 CG2 VAL A 54 -7.255 -1.561 -0.615 1.00 0.53 C ATOM 0 H VAL A 54 -7.564 -4.134 -1.116 1.00 0.54 H new ATOM 0 HA VAL A 54 -10.331 -3.085 -1.025 1.00 0.59 H new ATOM 0 HB VAL A 54 -9.217 -0.839 -1.075 1.00 0.60 H new ATOM 0 HG11 VAL A 54 -8.902 -0.736 1.383 1.00 0.94 H new ATOM 0 HG12 VAL A 54 -10.351 -1.668 0.933 1.00 0.94 H new ATOM 0 HG13 VAL A 54 -8.870 -2.515 1.442 1.00 0.94 H new ATOM 0 HG21 VAL A 54 -6.944 -0.649 -0.106 1.00 0.53 H new ATOM 0 HG22 VAL A 54 -6.796 -2.422 -0.129 1.00 0.53 H new ATOM 0 HG23 VAL A 54 -6.939 -1.521 -1.657 1.00 0.53 H new ATOM 859 N SER A 55 -9.899 -2.015 -3.416 1.00 0.66 N ATOM 860 CA SER A 55 -9.834 -1.813 -4.855 1.00 0.72 C ATOM 861 C SER A 55 -8.758 -0.783 -5.217 1.00 0.60 C ATOM 862 O SER A 55 -8.477 0.143 -4.455 1.00 0.52 O ATOM 863 CB SER A 55 -11.211 -1.369 -5.360 1.00 1.00 C ATOM 864 OG SER A 55 -11.506 -0.078 -4.863 1.00 1.37 O ATOM 0 H SER A 55 -10.615 -1.456 -2.952 1.00 0.66 H new ATOM 0 HA SER A 55 -9.559 -2.751 -5.338 1.00 0.72 H new ATOM 0 HB2 SER A 55 -11.225 -1.362 -6.450 1.00 1.00 H new ATOM 0 HB3 SER A 55 -11.974 -2.077 -5.036 1.00 1.00 H new ATOM 0 HG SER A 55 -12.386 0.205 -5.189 1.00 1.37 H new ATOM 870 N VAL A 56 -8.195 -0.911 -6.418 1.00 0.64 N ATOM 871 CA VAL A 56 -7.317 0.091 -7.004 1.00 0.57 C ATOM 872 C VAL A 56 -7.972 1.469 -7.005 1.00 0.52 C ATOM 873 O VAL A 56 -7.322 2.449 -6.635 1.00 0.51 O ATOM 874 CB VAL A 56 -6.918 -0.374 -8.420 1.00 0.68 C ATOM 875 CG1 VAL A 56 -6.471 0.780 -9.328 1.00 0.68 C ATOM 876 CG2 VAL A 56 -5.861 -1.478 -8.300 1.00 0.87 C ATOM 0 H VAL A 56 -8.340 -1.725 -7.016 1.00 0.64 H new ATOM 0 HA VAL A 56 -6.414 0.192 -6.402 1.00 0.57 H new ATOM 0 HB VAL A 56 -7.800 -0.781 -8.914 1.00 0.68 H new ATOM 0 HG11 VAL A 56 -6.204 0.388 -10.309 1.00 0.68 H new ATOM 0 HG12 VAL A 56 -7.285 1.497 -9.433 1.00 0.68 H new ATOM 0 HG13 VAL A 56 -5.606 1.276 -8.887 1.00 0.68 H new ATOM 0 HG21 VAL A 56 -5.572 -1.814 -9.296 1.00 0.87 H new ATOM 0 HG22 VAL A 56 -4.986 -1.089 -7.780 1.00 0.87 H new ATOM 0 HG23 VAL A 56 -6.273 -2.317 -7.739 1.00 0.87 H new ATOM 886 N ASP A 57 -9.248 1.536 -7.399 1.00 0.59 N ATOM 887 CA ASP A 57 -10.036 2.758 -7.318 1.00 0.61 C ATOM 888 C ASP A 57 -9.833 3.434 -5.965 1.00 0.56 C ATOM 889 O ASP A 57 -9.568 4.632 -5.914 1.00 0.62 O ATOM 890 CB ASP A 57 -11.520 2.452 -7.531 1.00 0.70 C ATOM 891 CG ASP A 57 -12.354 3.671 -7.147 1.00 2.02 C ATOM 892 OD1 ASP A 57 -12.429 4.583 -7.997 1.00 3.37 O ATOM 893 OD2 ASP A 57 -12.842 3.687 -5.997 1.00 3.28 O ATOM 0 H ASP A 57 -9.759 0.741 -7.783 1.00 0.59 H new ATOM 0 HA ASP A 57 -9.700 3.435 -8.104 1.00 0.61 H new ATOM 0 HB2 ASP A 57 -11.701 2.188 -8.573 1.00 0.70 H new ATOM 0 HB3 ASP A 57 -11.815 1.593 -6.929 1.00 0.70 H new ATOM 898 N TRP A 58 -9.910 2.657 -4.883 1.00 0.51 N ATOM 899 CA TRP A 58 -9.758 3.182 -3.539 1.00 0.50 C ATOM 900 C TRP A 58 -8.311 3.549 -3.257 1.00 0.46 C ATOM 901 O TRP A 58 -8.053 4.599 -2.685 1.00 0.53 O ATOM 902 CB TRP A 58 -10.261 2.188 -2.497 1.00 0.56 C ATOM 903 CG TRP A 58 -10.245 2.712 -1.095 1.00 0.58 C ATOM 904 CD1 TRP A 58 -11.141 3.580 -0.585 1.00 0.73 C ATOM 905 CD2 TRP A 58 -9.270 2.483 -0.033 1.00 0.55 C ATOM 906 NE1 TRP A 58 -10.850 3.830 0.737 1.00 0.80 N ATOM 907 CE2 TRP A 58 -9.712 3.166 1.139 1.00 0.71 C ATOM 908 CE3 TRP A 58 -8.033 1.811 0.051 1.00 0.48 C ATOM 909 CZ2 TRP A 58 -9.004 3.120 2.348 1.00 0.82 C ATOM 910 CZ3 TRP A 58 -7.325 1.740 1.265 1.00 0.65 C ATOM 911 CH2 TRP A 58 -7.836 2.345 2.424 1.00 0.81 C ATOM 0 H TRP A 58 -10.079 1.652 -4.921 1.00 0.51 H new ATOM 0 HA TRP A 58 -10.364 4.085 -3.472 1.00 0.50 H new ATOM 0 HB2 TRP A 58 -11.279 1.895 -2.752 1.00 0.56 H new ATOM 0 HB3 TRP A 58 -9.649 1.288 -2.544 1.00 0.56 H new ATOM 0 HD1 TRP A 58 -11.965 4.015 -1.132 1.00 0.73 H new ATOM 0 HE1 TRP A 58 -11.407 4.432 1.343 1.00 0.80 H new ATOM 0 HE3 TRP A 58 -7.622 1.343 -0.831 1.00 0.48 H new ATOM 0 HZ2 TRP A 58 -9.352 3.673 3.208 1.00 0.82 H new ATOM 0 HZ3 TRP A 58 -6.381 1.216 1.305 1.00 0.65 H new ATOM 0 HH2 TRP A 58 -7.333 2.215 3.371 1.00 0.81 H new ATOM 922 N LEU A 59 -7.344 2.709 -3.624 1.00 0.43 N ATOM 923 CA LEU A 59 -5.951 3.095 -3.441 1.00 0.50 C ATOM 924 C LEU A 59 -5.680 4.462 -4.088 1.00 0.67 C ATOM 925 O LEU A 59 -5.054 5.318 -3.460 1.00 0.99 O ATOM 926 CB LEU A 59 -5.006 1.995 -3.939 1.00 0.51 C ATOM 927 CG LEU A 59 -4.452 1.169 -2.766 1.00 0.57 C ATOM 928 CD1 LEU A 59 -3.574 0.045 -3.306 1.00 0.70 C ATOM 929 CD2 LEU A 59 -3.634 1.990 -1.751 1.00 0.70 C ATOM 0 H LEU A 59 -7.493 1.788 -4.036 1.00 0.43 H new ATOM 0 HA LEU A 59 -5.751 3.208 -2.375 1.00 0.50 H new ATOM 0 HB2 LEU A 59 -5.537 1.340 -4.630 1.00 0.51 H new ATOM 0 HB3 LEU A 59 -4.182 2.443 -4.494 1.00 0.51 H new ATOM 0 HG LEU A 59 -5.320 0.782 -2.233 1.00 0.57 H new ATOM 0 HD11 LEU A 59 -3.181 -0.541 -2.475 1.00 0.70 H new ATOM 0 HD12 LEU A 59 -4.166 -0.599 -3.956 1.00 0.70 H new ATOM 0 HD13 LEU A 59 -2.746 0.470 -3.873 1.00 0.70 H new ATOM 0 HD21 LEU A 59 -3.279 1.335 -0.955 1.00 0.70 H new ATOM 0 HD22 LEU A 59 -2.781 2.445 -2.254 1.00 0.70 H new ATOM 0 HD23 LEU A 59 -4.263 2.772 -1.324 1.00 0.70 H new ATOM 941 N LEU A 60 -6.195 4.695 -5.300 1.00 0.66 N ATOM 942 CA LEU A 60 -6.087 5.976 -6.003 1.00 0.79 C ATOM 943 C LEU A 60 -6.912 7.095 -5.341 1.00 0.87 C ATOM 944 O LEU A 60 -6.369 8.153 -5.027 1.00 1.01 O ATOM 945 CB LEU A 60 -6.464 5.786 -7.483 1.00 0.84 C ATOM 946 CG LEU A 60 -5.289 5.183 -8.272 1.00 1.08 C ATOM 947 CD1 LEU A 60 -5.773 4.562 -9.587 1.00 1.65 C ATOM 948 CD2 LEU A 60 -4.229 6.246 -8.597 1.00 1.55 C ATOM 0 H LEU A 60 -6.706 3.987 -5.827 1.00 0.66 H new ATOM 0 HA LEU A 60 -5.050 6.305 -5.940 1.00 0.79 H new ATOM 0 HB2 LEU A 60 -7.333 5.133 -7.561 1.00 0.84 H new ATOM 0 HB3 LEU A 60 -6.746 6.745 -7.917 1.00 0.84 H new ATOM 0 HG LEU A 60 -4.847 4.413 -7.640 1.00 1.08 H new ATOM 0 HD11 LEU A 60 -4.923 4.143 -10.126 1.00 1.65 H new ATOM 0 HD12 LEU A 60 -6.493 3.772 -9.373 1.00 1.65 H new ATOM 0 HD13 LEU A 60 -6.248 5.329 -10.199 1.00 1.65 H new ATOM 0 HD21 LEU A 60 -3.413 5.787 -9.155 1.00 1.55 H new ATOM 0 HD22 LEU A 60 -4.679 7.037 -9.197 1.00 1.55 H new ATOM 0 HD23 LEU A 60 -3.842 6.669 -7.670 1.00 1.55 H new ATOM 960 N ASN A 61 -8.188 6.843 -5.036 1.00 0.83 N ATOM 961 CA ASN A 61 -9.097 7.802 -4.405 1.00 0.96 C ATOM 962 C ASN A 61 -8.863 7.869 -2.901 1.00 0.91 C ATOM 963 O ASN A 61 -8.317 8.850 -2.394 1.00 1.69 O ATOM 964 CB ASN A 61 -10.567 7.440 -4.662 1.00 1.87 C ATOM 965 CG ASN A 61 -11.015 7.824 -6.063 1.00 1.82 C ATOM 966 OD1 ASN A 61 -11.619 8.874 -6.262 1.00 2.50 O ATOM 967 ND2 ASN A 61 -10.711 6.986 -7.046 1.00 1.65 N ATOM 0 H ASN A 61 -8.628 5.943 -5.226 1.00 0.83 H new ATOM 0 HA ASN A 61 -8.887 8.774 -4.851 1.00 0.96 H new ATOM 0 HB2 ASN A 61 -10.706 6.369 -4.518 1.00 1.87 H new ATOM 0 HB3 ASN A 61 -11.197 7.944 -3.930 1.00 1.87 H new ATOM 0 HD21 ASN A 61 -10.980 7.206 -8.005 1.00 1.65 H new ATOM 0 HD22 ASN A 61 -10.208 6.122 -6.843 1.00 1.65 H new ATOM 974 N GLY A 62 -9.258 6.826 -2.185 1.00 0.75 N ATOM 975 CA GLY A 62 -9.085 6.703 -0.752 1.00 1.43 C ATOM 976 C GLY A 62 -10.390 6.677 0.007 1.00 1.21 C ATOM 977 O GLY A 62 -10.389 6.533 1.228 1.00 2.27 O ATOM 0 H GLY A 62 -9.722 6.019 -2.602 1.00 0.75 H new ATOM 0 HA2 GLY A 62 -8.529 5.790 -0.537 1.00 1.43 H new ATOM 0 HA3 GLY A 62 -8.480 7.536 -0.393 1.00 1.43 H new