USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 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 Single : A 2 THR OG1 : rot -49:sc= 0.885 USER MOD Single : A 5 THR OG1 : rot -8:sc= 0.468! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.51 K(o=-1.5,f=-5.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 150:sc= -0.955 USER MOD Single : A 22 GLN : amide:sc= -0.281 K(o=-0.28,f=-2.8!) USER MOD Single : A 23 GLN : amide:sc= -0.746 X(o=-0.75,f=-1.2) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 139:sc= -1.59 USER MOD Single : A 36 SER OG : rot -150:sc= -0.966 USER MOD Single : A 38 SER OG : rot 160:sc= -0.811 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00131) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 79:sc= -0.751! USER MOD Single : A 48 HIS : no HD1:sc= -17.3! C(o=-17!,f=-20!) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 8.972 8.673 1.781 1.00 0.00 N ATOM 2 CA THR A 2 8.015 7.629 2.231 1.00 0.00 C ATOM 3 C THR A 2 7.824 6.559 1.163 1.00 0.00 C ATOM 4 O THR A 2 6.708 6.100 0.920 1.00 0.00 O ATOM 5 CB THR A 2 6.679 8.299 2.553 1.00 0.00 C ATOM 6 OG1 THR A 2 5.720 7.338 2.958 1.00 0.00 O ATOM 7 CG2 THR A 2 6.096 9.062 1.382 1.00 0.00 C ATOM 0 HA THR A 2 8.413 7.138 3.119 1.00 0.00 H new ATOM 0 HB THR A 2 6.895 9.004 3.356 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.711 6.595 2.318 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.149 9.513 1.677 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.790 9.844 1.075 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.929 8.379 0.549 1.00 0.00 H new ATOM 17 N ASP A 3 8.922 6.166 0.525 1.00 0.00 N ATOM 18 CA ASP A 3 8.876 5.149 -0.521 1.00 0.00 C ATOM 19 C ASP A 3 9.743 3.949 -0.154 1.00 0.00 C ATOM 20 O ASP A 3 10.925 4.098 0.157 1.00 0.00 O ATOM 21 CB ASP A 3 9.340 5.739 -1.855 1.00 0.00 C ATOM 22 CG ASP A 3 9.003 4.842 -3.030 1.00 0.00 C ATOM 23 OD1 ASP A 3 9.723 3.843 -3.240 1.00 0.00 O ATOM 24 OD2 ASP A 3 8.021 5.140 -3.742 1.00 0.00 O ATOM 0 H ASP A 3 9.854 6.536 0.713 1.00 0.00 H new ATOM 0 HA ASP A 3 7.844 4.811 -0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.874 6.714 -2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.417 5.902 -1.822 1.00 0.00 H new ATOM 29 N VAL A 4 9.150 2.761 -0.198 1.00 0.00 N ATOM 30 CA VAL A 4 9.864 1.534 0.121 1.00 0.00 C ATOM 31 C VAL A 4 9.380 0.414 -0.782 1.00 0.00 C ATOM 32 O VAL A 4 8.466 0.613 -1.582 1.00 0.00 O ATOM 33 CB VAL A 4 9.684 1.115 1.597 1.00 0.00 C ATOM 34 CG1 VAL A 4 10.967 0.499 2.133 1.00 0.00 C ATOM 35 CG2 VAL A 4 9.258 2.298 2.455 1.00 0.00 C ATOM 0 H VAL A 4 8.172 2.623 -0.453 1.00 0.00 H new ATOM 0 HA VAL A 4 10.925 1.724 -0.041 1.00 0.00 H new ATOM 0 HB VAL A 4 8.893 0.367 1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.824 0.209 3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.222 -0.381 1.543 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.775 1.227 2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.139 1.974 3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.019 3.077 2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.311 2.692 2.087 1.00 0.00 H new ATOM 45 N THR A 5 9.990 -0.758 -0.672 1.00 0.00 N ATOM 46 CA THR A 5 9.589 -1.883 -1.502 1.00 0.00 C ATOM 47 C THR A 5 8.449 -2.662 -0.849 1.00 0.00 C ATOM 48 O THR A 5 8.559 -3.117 0.289 1.00 0.00 O ATOM 49 CB THR A 5 10.775 -2.811 -1.782 1.00 0.00 C ATOM 50 OG1 THR A 5 10.878 -3.816 -0.788 1.00 0.00 O ATOM 51 CG2 THR A 5 12.106 -2.092 -1.847 1.00 0.00 C ATOM 0 H THR A 5 10.754 -0.953 -0.025 1.00 0.00 H new ATOM 0 HA THR A 5 9.235 -1.484 -2.453 1.00 0.00 H new ATOM 0 HB THR A 5 10.569 -3.243 -2.761 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.244 -3.627 -0.065 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.899 -2.812 -2.048 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.080 -1.349 -2.644 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.299 -1.597 -0.895 1.00 0.00 H new ATOM 59 N ILE A 6 7.357 -2.809 -1.593 1.00 0.00 N ATOM 60 CA ILE A 6 6.182 -3.532 -1.119 1.00 0.00 C ATOM 61 C ILE A 6 6.553 -4.901 -0.600 1.00 0.00 C ATOM 62 O ILE A 6 7.529 -5.511 -1.054 1.00 0.00 O ATOM 63 CB ILE A 6 5.075 -3.699 -2.188 1.00 0.00 C ATOM 64 CG1 ILE A 6 3.796 -4.221 -1.515 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.518 -4.620 -3.315 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.731 -5.723 -1.357 1.00 0.00 C ATOM 0 H ILE A 6 7.262 -2.433 -2.536 1.00 0.00 H new ATOM 0 HA ILE A 6 5.781 -2.913 -0.317 1.00 0.00 H new ATOM 0 HB ILE A 6 4.873 -2.727 -2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.707 -3.762 -0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.936 -3.893 -2.098 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.715 -4.713 -4.046 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.402 -4.204 -3.798 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.755 -5.604 -2.909 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.794 -5.998 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.784 -6.195 -2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.568 -6.061 -0.746 1.00 0.00 H new ATOM 78 N LYS A 7 5.745 -5.352 0.355 1.00 0.00 N ATOM 79 CA LYS A 7 5.911 -6.647 1.025 1.00 0.00 C ATOM 80 C LYS A 7 6.635 -6.420 2.339 1.00 0.00 C ATOM 81 O LYS A 7 6.052 -6.593 3.407 1.00 0.00 O ATOM 82 CB LYS A 7 6.657 -7.668 0.159 1.00 0.00 C ATOM 83 CG LYS A 7 6.137 -9.091 0.305 1.00 0.00 C ATOM 84 CD LYS A 7 6.109 -9.538 1.758 1.00 0.00 C ATOM 85 CE LYS A 7 5.157 -10.705 1.962 1.00 0.00 C ATOM 86 NZ LYS A 7 3.820 -10.255 2.439 1.00 0.00 N ATOM 0 H LYS A 7 4.942 -4.822 0.694 1.00 0.00 H new ATOM 0 HA LYS A 7 4.924 -7.072 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.581 -7.369 -0.886 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.715 -7.649 0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.133 -9.155 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.767 -9.769 -0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.113 -9.826 2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.805 -8.704 2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.044 -11.249 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.585 -11.400 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.201 -11.081 2.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.924 -9.758 3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.400 -9.611 1.738 1.00 0.00 H new ATOM 100 N THR A 8 7.884 -5.962 2.270 1.00 0.00 N ATOM 101 CA THR A 8 8.615 -5.641 3.487 1.00 0.00 C ATOM 102 C THR A 8 7.790 -4.588 4.207 1.00 0.00 C ATOM 103 O THR A 8 7.492 -4.694 5.397 1.00 0.00 O ATOM 104 CB THR A 8 10.013 -5.109 3.167 1.00 0.00 C ATOM 105 OG1 THR A 8 10.677 -5.963 2.252 1.00 0.00 O ATOM 106 CG2 THR A 8 10.895 -4.970 4.388 1.00 0.00 C ATOM 0 H THR A 8 8.399 -5.809 1.403 1.00 0.00 H new ATOM 0 HA THR A 8 8.757 -6.528 4.105 1.00 0.00 H new ATOM 0 HB THR A 8 9.854 -4.119 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.569 -5.605 2.058 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.871 -4.588 4.090 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.434 -4.278 5.093 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.016 -5.944 4.862 1.00 0.00 H new ATOM 114 N LEU A 9 7.357 -3.611 3.414 1.00 0.00 N ATOM 115 CA LEU A 9 6.480 -2.554 3.874 1.00 0.00 C ATOM 116 C LEU A 9 5.099 -3.150 4.119 1.00 0.00 C ATOM 117 O LEU A 9 4.469 -2.908 5.148 1.00 0.00 O ATOM 118 CB LEU A 9 6.405 -1.414 2.852 1.00 0.00 C ATOM 119 CG LEU A 9 6.638 -0.013 3.429 1.00 0.00 C ATOM 120 CD1 LEU A 9 6.416 1.048 2.365 1.00 0.00 C ATOM 121 CD2 LEU A 9 5.726 0.235 4.623 1.00 0.00 C ATOM 0 H LEU A 9 7.610 -3.536 2.429 1.00 0.00 H new ATOM 0 HA LEU A 9 6.873 -2.131 4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.143 -1.597 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.425 -1.436 2.376 1.00 0.00 H new ATOM 0 HG LEU A 9 7.673 0.048 3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.586 2.035 2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.110 0.887 1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.392 0.985 1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.907 1.235 5.018 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.685 0.152 4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.932 -0.504 5.398 1.00 0.00 H new ATOM 133 N ALA A 10 4.640 -3.946 3.143 1.00 0.00 N ATOM 134 CA ALA A 10 3.333 -4.594 3.223 1.00 0.00 C ATOM 135 C ALA A 10 3.153 -5.227 4.594 1.00 0.00 C ATOM 136 O ALA A 10 2.156 -4.994 5.275 1.00 0.00 O ATOM 137 CB ALA A 10 3.208 -5.658 2.148 1.00 0.00 C ATOM 0 H ALA A 10 5.159 -4.154 2.290 1.00 0.00 H new ATOM 0 HA ALA A 10 2.559 -3.842 3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.230 -6.133 2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.318 -5.198 1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.987 -6.408 2.286 1.00 0.00 H new ATOM 143 N ALA A 11 4.154 -5.991 5.008 1.00 0.00 N ATOM 144 CA ALA A 11 4.144 -6.619 6.316 1.00 0.00 C ATOM 145 C ALA A 11 4.108 -5.536 7.385 1.00 0.00 C ATOM 146 O ALA A 11 3.303 -5.589 8.314 1.00 0.00 O ATOM 147 CB ALA A 11 5.364 -7.511 6.493 1.00 0.00 C ATOM 0 H ALA A 11 4.986 -6.190 4.452 1.00 0.00 H new ATOM 0 HA ALA A 11 3.259 -7.248 6.409 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.337 -7.972 7.480 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.360 -8.288 5.729 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.270 -6.912 6.397 1.00 0.00 H new ATOM 153 N GLU A 12 5.000 -4.551 7.229 1.00 0.00 N ATOM 154 CA GLU A 12 5.107 -3.423 8.156 1.00 0.00 C ATOM 155 C GLU A 12 3.756 -3.067 8.770 1.00 0.00 C ATOM 156 O GLU A 12 3.536 -3.305 9.958 1.00 0.00 O ATOM 157 CB GLU A 12 5.693 -2.201 7.442 1.00 0.00 C ATOM 158 CG GLU A 12 6.429 -1.248 8.369 1.00 0.00 C ATOM 159 CD GLU A 12 6.272 0.203 7.959 1.00 0.00 C ATOM 160 OE1 GLU A 12 5.172 0.760 8.153 1.00 0.00 O ATOM 161 OE2 GLU A 12 7.251 0.783 7.442 1.00 0.00 O ATOM 0 H GLU A 12 5.666 -4.515 6.457 1.00 0.00 H new ATOM 0 HA GLU A 12 5.774 -3.725 8.963 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.378 -2.539 6.664 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.888 -1.661 6.945 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.057 -1.377 9.386 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.488 -1.505 8.382 1.00 0.00 H new ATOM 168 N ARG A 13 2.842 -2.509 7.971 1.00 0.00 N ATOM 169 CA ARG A 13 1.532 -2.160 8.497 1.00 0.00 C ATOM 170 C ARG A 13 0.728 -3.408 8.794 1.00 0.00 C ATOM 171 O ARG A 13 0.150 -3.560 9.870 1.00 0.00 O ATOM 172 CB ARG A 13 0.774 -1.258 7.529 1.00 0.00 C ATOM 173 CG ARG A 13 1.111 0.217 7.694 1.00 0.00 C ATOM 174 CD ARG A 13 0.726 0.728 9.074 1.00 0.00 C ATOM 175 NE ARG A 13 1.833 1.422 9.728 1.00 0.00 N ATOM 176 CZ ARG A 13 1.681 2.266 10.747 1.00 0.00 C ATOM 177 NH1 ARG A 13 0.471 2.520 11.233 1.00 0.00 N ATOM 178 NH2 ARG A 13 2.740 2.855 11.284 1.00 0.00 N ATOM 0 H ARG A 13 2.984 -2.296 6.984 1.00 0.00 H new ATOM 0 HA ARG A 13 1.680 -1.611 9.427 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.999 -1.563 6.507 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.297 -1.398 7.675 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.179 0.367 7.535 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.590 0.797 6.932 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.125 1.404 8.986 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.405 -0.109 9.694 1.00 0.00 H new ATOM 0 HE ARG A 13 2.778 1.250 9.384 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.347 2.068 10.826 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.360 3.167 12.014 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.672 2.662 10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.623 3.501 12.064 1.00 0.00 H new ATOM 192 N GLN A 14 0.701 -4.286 7.813 1.00 0.00 N ATOM 193 CA GLN A 14 -0.025 -5.555 7.894 1.00 0.00 C ATOM 194 C GLN A 14 -1.484 -5.374 7.489 1.00 0.00 C ATOM 195 O GLN A 14 -2.098 -6.278 6.924 1.00 0.00 O ATOM 196 CB GLN A 14 0.058 -6.153 9.303 1.00 0.00 C ATOM 197 CG GLN A 14 -0.224 -7.646 9.349 1.00 0.00 C ATOM 198 CD GLN A 14 0.868 -8.468 8.694 1.00 0.00 C ATOM 199 OE1 GLN A 14 1.709 -7.939 7.967 1.00 0.00 O ATOM 200 NE2 GLN A 14 0.864 -9.771 8.951 1.00 0.00 N ATOM 0 H GLN A 14 1.184 -4.146 6.925 1.00 0.00 H new ATOM 0 HA GLN A 14 0.448 -6.248 7.198 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.052 -5.967 9.709 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.652 -5.638 9.950 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.335 -7.959 10.387 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.173 -7.848 8.852 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.148 -10.169 9.559 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.577 -10.374 8.540 1.00 0.00 H new ATOM 209 N THR A 15 -2.033 -4.197 7.773 1.00 0.00 N ATOM 210 CA THR A 15 -3.414 -3.895 7.434 1.00 0.00 C ATOM 211 C THR A 15 -3.525 -2.528 6.759 1.00 0.00 C ATOM 212 O THR A 15 -4.626 -2.004 6.588 1.00 0.00 O ATOM 213 CB THR A 15 -4.288 -3.927 8.688 1.00 0.00 C ATOM 214 OG1 THR A 15 -3.896 -4.983 9.546 1.00 0.00 O ATOM 215 CG2 THR A 15 -5.761 -4.103 8.387 1.00 0.00 C ATOM 0 H THR A 15 -1.538 -3.436 8.239 1.00 0.00 H new ATOM 0 HA THR A 15 -3.763 -4.655 6.735 1.00 0.00 H new ATOM 0 HB THR A 15 -4.144 -2.957 9.164 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.466 -4.985 10.343 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.324 -4.117 9.320 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.107 -3.276 7.767 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.914 -5.043 7.857 1.00 0.00 H new ATOM 223 N SER A 16 -2.385 -1.951 6.375 1.00 0.00 N ATOM 224 CA SER A 16 -2.383 -0.648 5.722 1.00 0.00 C ATOM 225 C SER A 16 -1.559 -0.663 4.432 1.00 0.00 C ATOM 226 O SER A 16 -2.107 -0.876 3.351 1.00 0.00 O ATOM 227 CB SER A 16 -1.872 0.438 6.673 1.00 0.00 C ATOM 228 OG SER A 16 -2.937 1.247 7.139 1.00 0.00 O ATOM 0 H SER A 16 -1.461 -2.363 6.505 1.00 0.00 H new ATOM 0 HA SER A 16 -3.414 -0.418 5.454 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.365 -0.024 7.520 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.137 1.058 6.161 1.00 0.00 H new ATOM 0 HG SER A 16 -2.727 1.579 8.037 1.00 0.00 H new ATOM 234 N VAL A 17 -0.252 -0.397 4.530 1.00 0.00 N ATOM 235 CA VAL A 17 0.586 -0.347 3.351 1.00 0.00 C ATOM 236 C VAL A 17 0.435 -1.564 2.430 1.00 0.00 C ATOM 237 O VAL A 17 0.237 -1.375 1.243 1.00 0.00 O ATOM 238 CB VAL A 17 2.056 -0.044 3.686 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.577 -0.952 4.784 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.927 -0.138 2.444 1.00 0.00 C ATOM 0 H VAL A 17 0.234 -0.216 5.408 1.00 0.00 H new ATOM 0 HA VAL A 17 0.213 0.498 2.773 1.00 0.00 H new ATOM 0 HB VAL A 17 2.103 0.980 4.058 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.619 -0.709 4.994 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.982 -0.810 5.686 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.505 -1.991 4.462 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.962 0.081 2.708 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.863 -1.144 2.030 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.582 0.582 1.702 1.00 0.00 H new ATOM 250 N GLU A 18 0.497 -2.802 2.913 1.00 0.00 N ATOM 251 CA GLU A 18 0.319 -3.946 2.001 1.00 0.00 C ATOM 252 C GLU A 18 -0.927 -3.725 1.133 1.00 0.00 C ATOM 253 O GLU A 18 -0.859 -3.633 -0.103 1.00 0.00 O ATOM 254 CB GLU A 18 0.150 -5.242 2.802 1.00 0.00 C ATOM 255 CG GLU A 18 -0.129 -6.465 1.940 1.00 0.00 C ATOM 256 CD GLU A 18 -1.309 -7.274 2.439 1.00 0.00 C ATOM 257 OE1 GLU A 18 -1.224 -7.821 3.559 1.00 0.00 O ATOM 258 OE2 GLU A 18 -2.320 -7.361 1.711 1.00 0.00 O ATOM 0 H GLU A 18 0.662 -3.042 3.890 1.00 0.00 H new ATOM 0 HA GLU A 18 1.202 -4.028 1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.054 -5.418 3.385 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.667 -5.115 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.319 -6.147 0.915 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.758 -7.099 1.918 1.00 0.00 H new ATOM 265 N ARG A 19 -2.054 -3.605 1.814 1.00 0.00 N ATOM 266 CA ARG A 19 -3.332 -3.357 1.173 1.00 0.00 C ATOM 267 C ARG A 19 -3.236 -2.188 0.215 1.00 0.00 C ATOM 268 O ARG A 19 -3.730 -2.235 -0.917 1.00 0.00 O ATOM 269 CB ARG A 19 -4.416 -3.093 2.221 1.00 0.00 C ATOM 270 CG ARG A 19 -5.748 -3.748 1.897 1.00 0.00 C ATOM 271 CD ARG A 19 -5.728 -5.239 2.201 1.00 0.00 C ATOM 272 NE ARG A 19 -6.847 -5.640 3.050 1.00 0.00 N ATOM 273 CZ ARG A 19 -6.865 -5.495 4.374 1.00 0.00 C ATOM 274 NH1 ARG A 19 -5.830 -4.953 5.004 1.00 0.00 N ATOM 275 NH2 ARG A 19 -7.922 -5.892 5.070 1.00 0.00 N ATOM 0 H ARG A 19 -2.107 -3.677 2.830 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.603 -4.247 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.069 -3.454 3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.563 -2.017 2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.539 -3.269 2.474 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.983 -3.594 0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.763 -5.800 1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.790 -5.496 2.693 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.664 -6.056 2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.015 -4.645 4.474 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.850 -4.845 6.018 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.721 -6.308 4.591 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.936 -5.781 6.084 1.00 0.00 H new ATOM 289 N LEU A 20 -2.616 -1.131 0.700 1.00 0.00 N ATOM 290 CA LEU A 20 -2.461 0.084 -0.071 1.00 0.00 C ATOM 291 C LEU A 20 -1.771 -0.195 -1.393 1.00 0.00 C ATOM 292 O LEU A 20 -2.242 0.226 -2.431 1.00 0.00 O ATOM 293 CB LEU A 20 -1.752 1.185 0.748 1.00 0.00 C ATOM 294 CG LEU A 20 -0.216 1.260 0.682 1.00 0.00 C ATOM 295 CD1 LEU A 20 0.261 1.674 -0.706 1.00 0.00 C ATOM 296 CD2 LEU A 20 0.287 2.247 1.725 1.00 0.00 C ATOM 0 H LEU A 20 -2.208 -1.091 1.634 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.454 0.466 -0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.147 2.148 0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.035 1.058 1.793 1.00 0.00 H new ATOM 0 HG LEU A 20 0.187 0.269 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.350 1.717 -0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.082 0.945 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.144 2.656 -0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.375 2.301 1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.134 3.232 1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.019 1.915 2.717 1.00 0.00 H new ATOM 308 N VAL A 21 -0.670 -0.908 -1.369 1.00 0.00 N ATOM 309 CA VAL A 21 0.057 -1.217 -2.589 1.00 0.00 C ATOM 310 C VAL A 21 -0.858 -1.772 -3.673 1.00 0.00 C ATOM 311 O VAL A 21 -0.799 -1.329 -4.819 1.00 0.00 O ATOM 312 CB VAL A 21 1.215 -2.201 -2.356 1.00 0.00 C ATOM 313 CG1 VAL A 21 2.342 -1.913 -3.334 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.718 -2.126 -0.923 1.00 0.00 C ATOM 0 H VAL A 21 -0.253 -1.288 -0.519 1.00 0.00 H new ATOM 0 HA VAL A 21 0.474 -0.267 -2.924 1.00 0.00 H new ATOM 0 HB VAL A 21 0.847 -3.213 -2.526 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.159 -2.614 -3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.975 -2.024 -4.354 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.701 -0.894 -3.186 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.537 -2.833 -0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.072 -1.116 -0.714 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.907 -2.375 -0.239 1.00 0.00 H new ATOM 324 N GLN A 22 -1.684 -2.754 -3.332 1.00 0.00 N ATOM 325 CA GLN A 22 -2.578 -3.359 -4.333 1.00 0.00 C ATOM 326 C GLN A 22 -3.567 -2.365 -4.950 1.00 0.00 C ATOM 327 O GLN A 22 -3.458 -1.997 -6.135 1.00 0.00 O ATOM 328 CB GLN A 22 -3.345 -4.535 -3.723 1.00 0.00 C ATOM 329 CG GLN A 22 -2.458 -5.544 -3.013 1.00 0.00 C ATOM 330 CD GLN A 22 -3.158 -6.212 -1.846 1.00 0.00 C ATOM 331 OE1 GLN A 22 -4.157 -5.707 -1.334 1.00 0.00 O ATOM 332 NE2 GLN A 22 -2.635 -7.356 -1.419 1.00 0.00 N ATOM 0 H GLN A 22 -1.760 -3.147 -2.394 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.934 -3.707 -5.140 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.079 -4.150 -3.016 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.899 -5.044 -4.512 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.138 -6.305 -3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.558 -5.044 -2.655 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.806 -7.739 -1.873 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.063 -7.852 -0.637 1.00 0.00 H new ATOM 341 N GLN A 23 -4.532 -1.934 -4.158 1.00 0.00 N ATOM 342 CA GLN A 23 -5.538 -0.995 -4.639 1.00 0.00 C ATOM 343 C GLN A 23 -4.858 0.170 -5.353 1.00 0.00 C ATOM 344 O GLN A 23 -5.238 0.570 -6.453 1.00 0.00 O ATOM 345 CB GLN A 23 -6.385 -0.498 -3.466 1.00 0.00 C ATOM 346 CG GLN A 23 -7.842 -0.924 -3.544 1.00 0.00 C ATOM 347 CD GLN A 23 -8.026 -2.415 -3.342 1.00 0.00 C ATOM 348 OE1 GLN A 23 -7.701 -3.215 -4.220 1.00 0.00 O ATOM 349 NE2 GLN A 23 -8.549 -2.798 -2.183 1.00 0.00 N ATOM 0 H GLN A 23 -4.643 -2.215 -3.184 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.195 -1.497 -5.349 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.956 -0.870 -2.536 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.335 0.590 -3.428 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.415 -0.386 -2.789 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.248 -0.640 -4.515 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.804 -2.101 -1.483 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.696 -3.789 -1.992 1.00 0.00 H new ATOM 358 N PHE A 24 -3.845 0.690 -4.691 1.00 0.00 N ATOM 359 CA PHE A 24 -3.042 1.803 -5.166 1.00 0.00 C ATOM 360 C PHE A 24 -2.541 1.572 -6.567 1.00 0.00 C ATOM 361 O PHE A 24 -2.621 2.465 -7.409 1.00 0.00 O ATOM 362 CB PHE A 24 -1.951 2.149 -4.165 1.00 0.00 C ATOM 363 CG PHE A 24 -2.582 2.803 -2.976 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.720 2.245 -2.421 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.118 3.998 -2.469 1.00 0.00 C ATOM 366 CE1 PHE A 24 -4.369 2.842 -1.393 1.00 0.00 C ATOM 367 CE2 PHE A 24 -2.790 4.618 -1.439 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.917 4.029 -0.902 1.00 0.00 C ATOM 0 H PHE A 24 -3.547 0.341 -3.780 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.677 2.686 -5.236 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.417 1.249 -3.862 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.219 2.816 -4.619 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.099 1.314 -2.816 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.227 4.449 -2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.244 2.377 -0.963 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.436 5.562 -1.053 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.442 4.511 -0.090 1.00 0.00 H new ATOM 378 N ALA A 25 -2.059 0.365 -6.838 1.00 0.00 N ATOM 379 CA ALA A 25 -1.612 0.043 -8.174 1.00 0.00 C ATOM 380 C ALA A 25 -2.688 0.577 -9.091 1.00 0.00 C ATOM 381 O ALA A 25 -2.422 1.313 -10.042 1.00 0.00 O ATOM 382 CB ALA A 25 -1.453 -1.457 -8.347 1.00 0.00 C ATOM 0 H ALA A 25 -1.971 -0.391 -6.159 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.638 0.481 -8.391 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.116 -1.673 -9.361 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.718 -1.830 -7.633 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.411 -1.947 -8.171 1.00 0.00 H new ATOM 388 N ASP A 26 -3.927 0.267 -8.721 1.00 0.00 N ATOM 389 CA ASP A 26 -5.079 0.791 -9.439 1.00 0.00 C ATOM 390 C ASP A 26 -5.116 2.323 -9.282 1.00 0.00 C ATOM 391 O ASP A 26 -5.242 3.055 -10.264 1.00 0.00 O ATOM 392 CB ASP A 26 -6.374 0.172 -8.909 1.00 0.00 C ATOM 393 CG ASP A 26 -7.280 -0.317 -10.022 1.00 0.00 C ATOM 394 OD1 ASP A 26 -6.756 -0.697 -11.089 1.00 0.00 O ATOM 395 OD2 ASP A 26 -8.514 -0.319 -9.825 1.00 0.00 O ATOM 0 H ASP A 26 -4.156 -0.340 -7.934 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.991 0.533 -10.494 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.132 -0.661 -8.249 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.907 0.909 -8.309 1.00 0.00 H new ATOM 400 N ALA A 27 -4.986 2.794 -8.029 1.00 0.00 N ATOM 401 CA ALA A 27 -4.983 4.236 -7.715 1.00 0.00 C ATOM 402 C ALA A 27 -4.096 5.025 -8.685 1.00 0.00 C ATOM 403 O ALA A 27 -4.573 5.792 -9.521 1.00 0.00 O ATOM 404 CB ALA A 27 -4.478 4.476 -6.301 1.00 0.00 C ATOM 0 H ALA A 27 -4.881 2.193 -7.212 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.012 4.581 -7.811 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.484 5.545 -6.089 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.126 3.962 -5.591 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.462 4.093 -6.208 1.00 0.00 H new ATOM 410 N GLY A 28 -2.792 4.825 -8.518 1.00 0.00 N ATOM 411 CA GLY A 28 -1.771 5.497 -9.311 1.00 0.00 C ATOM 412 C GLY A 28 -0.470 5.505 -8.531 1.00 0.00 C ATOM 413 O GLY A 28 0.212 6.523 -8.414 1.00 0.00 O ATOM 0 H GLY A 28 -2.412 4.185 -7.821 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.636 4.985 -10.264 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.081 6.517 -9.538 1.00 0.00 H new ATOM 417 N ILE A 29 -0.190 4.347 -7.944 1.00 0.00 N ATOM 418 CA ILE A 29 0.960 4.115 -7.082 1.00 0.00 C ATOM 419 C ILE A 29 1.602 2.774 -7.422 1.00 0.00 C ATOM 420 O ILE A 29 1.233 2.143 -8.413 1.00 0.00 O ATOM 421 CB ILE A 29 0.577 4.164 -5.589 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.629 5.087 -5.382 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.756 4.638 -4.751 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.352 6.531 -5.740 1.00 0.00 C ATOM 0 H ILE A 29 -0.775 3.520 -8.059 1.00 0.00 H new ATOM 0 HA ILE A 29 1.678 4.915 -7.260 1.00 0.00 H new ATOM 0 HB ILE A 29 0.308 3.158 -5.267 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.462 4.725 -5.985 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.943 5.033 -4.340 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.467 4.666 -3.700 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.593 3.951 -4.879 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.053 5.636 -5.073 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.249 7.127 -5.569 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.460 6.911 -5.119 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.067 6.597 -6.790 1.00 0.00 H new ATOM 436 N ARG A 30 2.627 2.385 -6.674 1.00 0.00 N ATOM 437 CA ARG A 30 3.335 1.144 -6.960 1.00 0.00 C ATOM 438 C ARG A 30 2.496 -0.064 -6.548 1.00 0.00 C ATOM 439 O ARG A 30 1.682 0.020 -5.622 1.00 0.00 O ATOM 440 CB ARG A 30 4.678 1.119 -6.229 1.00 0.00 C ATOM 441 CG ARG A 30 5.468 2.413 -6.347 1.00 0.00 C ATOM 442 CD ARG A 30 6.198 2.506 -7.677 1.00 0.00 C ATOM 443 NE ARG A 30 7.258 3.510 -7.647 1.00 0.00 N ATOM 444 CZ ARG A 30 7.760 4.096 -8.733 1.00 0.00 C ATOM 445 NH1 ARG A 30 7.310 3.774 -9.939 1.00 0.00 N ATOM 446 NH2 ARG A 30 8.716 5.008 -8.610 1.00 0.00 N ATOM 0 H ARG A 30 2.984 2.905 -5.872 1.00 0.00 H new ATOM 0 HA ARG A 30 3.514 1.093 -8.034 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.503 0.907 -5.174 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.280 0.300 -6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.793 3.262 -6.242 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.188 2.475 -5.531 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.625 1.534 -7.925 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.487 2.752 -8.465 1.00 0.00 H new ATOM 0 HE ARG A 30 7.637 3.779 -6.739 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.575 3.074 -10.039 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.699 4.227 -10.766 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.065 5.259 -7.685 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.102 5.458 -9.440 1.00 0.00 H new ATOM 460 N LYS A 31 2.689 -1.158 -7.285 1.00 0.00 N ATOM 461 CA LYS A 31 1.947 -2.410 -7.098 1.00 0.00 C ATOM 462 C LYS A 31 2.493 -3.289 -5.976 1.00 0.00 C ATOM 463 O LYS A 31 3.652 -3.170 -5.572 1.00 0.00 O ATOM 464 CB LYS A 31 1.982 -3.208 -8.408 1.00 0.00 C ATOM 465 CG LYS A 31 0.614 -3.482 -9.009 1.00 0.00 C ATOM 466 CD LYS A 31 0.632 -4.721 -9.889 1.00 0.00 C ATOM 467 CE LYS A 31 -0.750 -5.344 -10.006 1.00 0.00 C ATOM 468 NZ LYS A 31 -0.874 -6.580 -9.186 1.00 0.00 N ATOM 0 H LYS A 31 3.374 -1.202 -8.040 1.00 0.00 H new ATOM 0 HA LYS A 31 0.932 -2.132 -6.816 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.583 -2.663 -9.136 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.484 -4.159 -8.228 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.116 -3.612 -8.210 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.294 -2.621 -9.597 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.998 -4.458 -10.881 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.327 -5.452 -9.476 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.502 -4.621 -9.689 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.955 -5.579 -11.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.831 -6.973 -9.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.174 -7.280 -9.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.704 -6.351 -8.186 1.00 0.00 H new ATOM 482 N SER A 32 1.619 -4.180 -5.500 1.00 0.00 N ATOM 483 CA SER A 32 1.932 -5.116 -4.423 1.00 0.00 C ATOM 484 C SER A 32 2.443 -6.453 -4.949 1.00 0.00 C ATOM 485 O SER A 32 2.498 -6.684 -6.157 1.00 0.00 O ATOM 486 CB SER A 32 0.693 -5.345 -3.554 1.00 0.00 C ATOM 487 OG SER A 32 0.034 -6.553 -3.900 1.00 0.00 O ATOM 0 H SER A 32 0.667 -4.271 -5.856 1.00 0.00 H new ATOM 0 HA SER A 32 2.729 -4.670 -3.828 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.984 -5.375 -2.504 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.005 -4.507 -3.670 1.00 0.00 H new ATOM 0 HG SER A 32 -0.257 -7.012 -3.085 1.00 0.00 H new ATOM 493 N ALA A 33 2.821 -7.321 -4.007 1.00 0.00 N ATOM 494 CA ALA A 33 3.351 -8.649 -4.302 1.00 0.00 C ATOM 495 C ALA A 33 4.868 -8.590 -4.390 1.00 0.00 C ATOM 496 O ALA A 33 5.465 -9.108 -5.333 1.00 0.00 O ATOM 497 CB ALA A 33 2.755 -9.219 -5.584 1.00 0.00 C ATOM 0 H ALA A 33 2.766 -7.117 -3.009 1.00 0.00 H new ATOM 0 HA ALA A 33 3.067 -9.318 -3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.173 -10.208 -5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.673 -9.296 -5.479 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.992 -8.561 -6.420 1.00 0.00 H new ATOM 503 N ASP A 34 5.493 -7.939 -3.406 1.00 0.00 N ATOM 504 CA ASP A 34 6.947 -7.809 -3.402 1.00 0.00 C ATOM 505 C ASP A 34 7.409 -7.072 -4.654 1.00 0.00 C ATOM 506 O ASP A 34 7.432 -7.640 -5.745 1.00 0.00 O ATOM 507 CB ASP A 34 7.606 -9.188 -3.329 1.00 0.00 C ATOM 508 CG ASP A 34 9.035 -9.121 -2.827 1.00 0.00 C ATOM 509 OD1 ASP A 34 9.790 -8.246 -3.300 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.399 -9.943 -1.961 1.00 0.00 O ATOM 0 H ASP A 34 5.022 -7.501 -2.615 1.00 0.00 H new ATOM 0 HA ASP A 34 7.244 -7.236 -2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.023 -9.832 -2.671 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.592 -9.647 -4.318 1.00 0.00 H new ATOM 515 N ASP A 35 7.768 -5.802 -4.483 1.00 0.00 N ATOM 516 CA ASP A 35 8.224 -4.958 -5.599 1.00 0.00 C ATOM 517 C ASP A 35 8.288 -3.499 -5.147 1.00 0.00 C ATOM 518 O ASP A 35 9.110 -3.154 -4.297 1.00 0.00 O ATOM 519 CB ASP A 35 7.305 -5.110 -6.822 1.00 0.00 C ATOM 520 CG ASP A 35 7.761 -4.269 -8.000 1.00 0.00 C ATOM 521 OD1 ASP A 35 8.839 -3.643 -7.903 1.00 0.00 O ATOM 522 OD2 ASP A 35 7.040 -4.235 -9.019 1.00 0.00 O ATOM 0 H ASP A 35 7.754 -5.327 -3.580 1.00 0.00 H new ATOM 0 HA ASP A 35 9.221 -5.283 -5.897 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.272 -6.158 -7.119 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.290 -4.824 -6.547 1.00 0.00 H new ATOM 527 N SER A 36 7.395 -2.630 -5.632 1.00 0.00 N ATOM 528 CA SER A 36 7.404 -1.234 -5.182 1.00 0.00 C ATOM 529 C SER A 36 6.104 -0.847 -4.462 1.00 0.00 C ATOM 530 O SER A 36 5.008 -1.193 -4.900 1.00 0.00 O ATOM 531 CB SER A 36 7.649 -0.295 -6.365 1.00 0.00 C ATOM 532 OG SER A 36 7.016 -0.775 -7.539 1.00 0.00 O ATOM 0 H SER A 36 6.675 -2.859 -6.317 1.00 0.00 H new ATOM 0 HA SER A 36 8.218 -1.133 -4.464 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.273 0.700 -6.127 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.720 -0.198 -6.540 1.00 0.00 H new ATOM 0 HG SER A 36 7.526 -0.490 -8.326 1.00 0.00 H new ATOM 538 N VAL A 37 6.254 -0.116 -3.350 1.00 0.00 N ATOM 539 CA VAL A 37 5.117 0.337 -2.539 1.00 0.00 C ATOM 540 C VAL A 37 5.296 1.772 -2.046 1.00 0.00 C ATOM 541 O VAL A 37 6.404 2.310 -2.042 1.00 0.00 O ATOM 542 CB VAL A 37 4.946 -0.548 -1.285 1.00 0.00 C ATOM 543 CG1 VAL A 37 6.203 -0.501 -0.435 1.00 0.00 C ATOM 544 CG2 VAL A 37 3.747 -0.121 -0.457 1.00 0.00 C ATOM 0 H VAL A 37 7.162 0.177 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 37 4.245 0.273 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 37 4.774 -1.570 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 37 6.070 -1.129 0.446 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.049 -0.866 -1.017 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.393 0.526 -0.123 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.659 -0.767 0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.878 0.912 -0.133 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.842 -0.201 -1.059 1.00 0.00 H new ATOM 554 N SER A 38 4.198 2.360 -1.573 1.00 0.00 N ATOM 555 CA SER A 38 4.227 3.693 -1.006 1.00 0.00 C ATOM 556 C SER A 38 3.668 3.633 0.421 1.00 0.00 C ATOM 557 O SER A 38 2.545 3.186 0.629 1.00 0.00 O ATOM 558 CB SER A 38 3.399 4.656 -1.858 1.00 0.00 C ATOM 559 OG SER A 38 3.302 5.929 -1.242 1.00 0.00 O ATOM 0 H SER A 38 3.275 1.925 -1.575 1.00 0.00 H new ATOM 0 HA SER A 38 5.254 4.058 -0.986 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.855 4.759 -2.843 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.401 4.245 -2.010 1.00 0.00 H new ATOM 0 HG SER A 38 3.063 6.600 -1.914 1.00 0.00 H new ATOM 565 N ALA A 39 4.452 4.071 1.400 1.00 0.00 N ATOM 566 CA ALA A 39 4.024 4.053 2.795 1.00 0.00 C ATOM 567 C ALA A 39 3.192 5.284 3.119 1.00 0.00 C ATOM 568 O ALA A 39 3.326 6.322 2.471 1.00 0.00 O ATOM 569 CB ALA A 39 5.233 3.971 3.716 1.00 0.00 C ATOM 0 H ALA A 39 5.390 4.444 1.253 1.00 0.00 H new ATOM 0 HA ALA A 39 3.403 3.171 2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.900 3.958 4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.791 3.059 3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.875 4.836 3.552 1.00 0.00 H new ATOM 575 N GLN A 40 2.320 5.163 4.115 1.00 0.00 N ATOM 576 CA GLN A 40 1.457 6.269 4.501 1.00 0.00 C ATOM 577 C GLN A 40 0.447 6.538 3.396 1.00 0.00 C ATOM 578 O GLN A 40 -0.194 7.589 3.366 1.00 0.00 O ATOM 579 CB GLN A 40 2.282 7.528 4.787 1.00 0.00 C ATOM 580 CG GLN A 40 2.230 7.977 6.237 1.00 0.00 C ATOM 581 CD GLN A 40 3.538 8.581 6.708 1.00 0.00 C ATOM 582 OE1 GLN A 40 4.411 7.880 7.220 1.00 0.00 O ATOM 583 NE2 GLN A 40 3.682 9.890 6.537 1.00 0.00 N ATOM 0 H GLN A 40 2.194 4.314 4.666 1.00 0.00 H new ATOM 0 HA GLN A 40 0.927 5.999 5.414 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.320 7.342 4.511 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.924 8.338 4.152 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.432 8.709 6.358 1.00 0.00 H new ATOM 0 HG3 GLN A 40 1.980 7.125 6.869 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.933 10.434 6.108 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.541 10.352 6.835 1.00 0.00 H new ATOM 592 N GLU A 41 0.307 5.573 2.491 1.00 0.00 N ATOM 593 CA GLU A 41 -0.627 5.696 1.391 1.00 0.00 C ATOM 594 C GLU A 41 -1.933 4.989 1.721 1.00 0.00 C ATOM 595 O GLU A 41 -2.969 5.306 1.148 1.00 0.00 O ATOM 596 CB GLU A 41 -0.007 5.157 0.095 1.00 0.00 C ATOM 597 CG GLU A 41 0.405 6.242 -0.891 1.00 0.00 C ATOM 598 CD GLU A 41 -0.689 7.260 -1.155 1.00 0.00 C ATOM 599 OE1 GLU A 41 -0.824 8.208 -0.355 1.00 0.00 O ATOM 600 OE2 GLU A 41 -1.406 7.112 -2.167 1.00 0.00 O ATOM 0 H GLU A 41 0.832 4.699 2.503 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.850 6.752 1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.867 4.556 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.723 4.493 -0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.286 6.757 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.694 5.776 -1.833 1.00 0.00 H new ATOM 607 N LYS A 42 -1.883 4.045 2.670 1.00 0.00 N ATOM 608 CA LYS A 42 -3.078 3.305 3.091 1.00 0.00 C ATOM 609 C LYS A 42 -4.330 4.191 3.101 1.00 0.00 C ATOM 610 O LYS A 42 -5.435 3.717 2.835 1.00 0.00 O ATOM 611 CB LYS A 42 -2.861 2.704 4.481 1.00 0.00 C ATOM 612 CG LYS A 42 -2.538 3.736 5.548 1.00 0.00 C ATOM 613 CD LYS A 42 -1.038 3.937 5.698 1.00 0.00 C ATOM 614 CE LYS A 42 -0.578 3.669 7.122 1.00 0.00 C ATOM 615 NZ LYS A 42 -1.103 4.685 8.077 1.00 0.00 N ATOM 0 H LYS A 42 -1.029 3.777 3.159 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.240 2.508 2.365 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.757 2.158 4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.048 1.979 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.009 4.685 5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.960 3.418 6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.511 3.272 5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.777 4.957 5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.909 2.677 7.430 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.511 3.667 7.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.739 4.486 9.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.795 5.633 7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.142 4.647 8.088 1.00 0.00 H new ATOM 629 N GLN A 43 -4.153 5.479 3.406 1.00 0.00 N ATOM 630 CA GLN A 43 -5.270 6.425 3.443 1.00 0.00 C ATOM 631 C GLN A 43 -6.159 6.277 2.207 1.00 0.00 C ATOM 632 O GLN A 43 -7.374 6.117 2.318 1.00 0.00 O ATOM 633 CB GLN A 43 -4.748 7.859 3.543 1.00 0.00 C ATOM 634 CG GLN A 43 -5.768 8.844 4.092 1.00 0.00 C ATOM 635 CD GLN A 43 -5.506 10.267 3.638 1.00 0.00 C ATOM 636 OE1 GLN A 43 -6.352 10.894 3.001 1.00 0.00 O ATOM 637 NE2 GLN A 43 -4.328 10.785 3.966 1.00 0.00 N ATOM 0 H GLN A 43 -3.247 5.890 3.631 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.871 6.201 4.325 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.865 7.871 4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.431 8.191 2.554 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.766 8.543 3.774 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.755 8.806 5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.656 10.229 4.495 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.095 11.739 3.689 1.00 0.00 H new ATOM 646 N THR A 44 -5.536 6.303 1.032 1.00 0.00 N ATOM 647 CA THR A 44 -6.247 6.145 -0.225 1.00 0.00 C ATOM 648 C THR A 44 -7.028 4.829 -0.251 1.00 0.00 C ATOM 649 O THR A 44 -8.132 4.786 -0.772 1.00 0.00 O ATOM 650 CB THR A 44 -5.333 6.311 -1.442 1.00 0.00 C ATOM 651 OG1 THR A 44 -4.096 6.886 -1.062 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.930 7.195 -2.516 1.00 0.00 C ATOM 0 H THR A 44 -4.530 6.434 0.928 1.00 0.00 H new ATOM 0 HA THR A 44 -6.973 6.955 -0.292 1.00 0.00 H new ATOM 0 HB THR A 44 -5.199 5.307 -1.845 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.526 6.199 -0.657 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.234 7.273 -3.351 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.868 6.762 -2.864 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.119 8.188 -2.107 1.00 0.00 H new ATOM 660 N LEU A 45 -6.444 3.735 0.260 1.00 0.00 N ATOM 661 CA LEU A 45 -7.111 2.427 0.233 1.00 0.00 C ATOM 662 C LEU A 45 -8.556 2.593 0.657 1.00 0.00 C ATOM 663 O LEU A 45 -9.467 2.169 -0.055 1.00 0.00 O ATOM 664 CB LEU A 45 -6.396 1.441 1.162 1.00 0.00 C ATOM 665 CG LEU A 45 -6.913 0.000 1.115 1.00 0.00 C ATOM 666 CD1 LEU A 45 -8.243 -0.116 1.841 1.00 0.00 C ATOM 667 CD2 LEU A 45 -7.043 -0.477 -0.324 1.00 0.00 C ATOM 0 H LEU A 45 -5.520 3.730 0.693 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.074 2.028 -0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.335 1.437 0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.481 1.806 2.186 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.190 -0.639 1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.593 -1.147 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.116 0.179 2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.975 0.537 1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.412 -1.503 -0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -7.742 0.166 -0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.068 -0.436 -0.810 1.00 0.00 H new ATOM 679 N ILE A 46 -8.770 3.284 1.765 1.00 0.00 N ATOM 680 CA ILE A 46 -10.120 3.584 2.202 1.00 0.00 C ATOM 681 C ILE A 46 -10.862 4.168 1.004 1.00 0.00 C ATOM 682 O ILE A 46 -11.981 3.771 0.678 1.00 0.00 O ATOM 683 CB ILE A 46 -10.143 4.590 3.369 1.00 0.00 C ATOM 684 CG1 ILE A 46 -9.294 4.077 4.533 1.00 0.00 C ATOM 685 CG2 ILE A 46 -11.573 4.845 3.823 1.00 0.00 C ATOM 686 CD1 ILE A 46 -9.261 5.019 5.717 1.00 0.00 C ATOM 0 H ILE A 46 -8.033 3.644 2.372 1.00 0.00 H new ATOM 0 HA ILE A 46 -10.593 2.671 2.565 1.00 0.00 H new ATOM 0 HB ILE A 46 -9.719 5.532 3.022 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -9.682 3.112 4.858 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -8.275 3.910 4.183 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.571 5.558 4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.151 5.252 2.993 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.022 3.909 4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -8.641 4.592 6.505 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -8.845 5.978 5.408 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.274 5.167 6.092 1.00 0.00 H new ATOM 698 N ASP A 47 -10.186 5.114 0.348 1.00 0.00 N ATOM 699 CA ASP A 47 -10.709 5.783 -0.835 1.00 0.00 C ATOM 700 C ASP A 47 -11.226 4.777 -1.870 1.00 0.00 C ATOM 701 O ASP A 47 -12.362 4.882 -2.334 1.00 0.00 O ATOM 702 CB ASP A 47 -9.638 6.673 -1.470 1.00 0.00 C ATOM 703 CG ASP A 47 -10.216 7.946 -2.058 1.00 0.00 C ATOM 704 OD1 ASP A 47 -11.299 8.372 -1.603 1.00 0.00 O ATOM 705 OD2 ASP A 47 -9.586 8.517 -2.972 1.00 0.00 O ATOM 0 H ASP A 47 -9.259 5.435 0.627 1.00 0.00 H new ATOM 0 HA ASP A 47 -11.546 6.402 -0.513 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.891 6.930 -0.719 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.124 6.115 -2.253 1.00 0.00 H new ATOM 710 N HIS A 48 -10.386 3.800 -2.220 1.00 0.00 N ATOM 711 CA HIS A 48 -10.755 2.772 -3.191 1.00 0.00 C ATOM 712 C HIS A 48 -12.109 2.176 -2.825 1.00 0.00 C ATOM 713 O HIS A 48 -13.004 2.070 -3.663 1.00 0.00 O ATOM 714 CB HIS A 48 -9.702 1.653 -3.226 1.00 0.00 C ATOM 715 CG HIS A 48 -8.373 2.042 -3.814 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.439 2.803 -3.137 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.798 1.726 -5.005 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.354 2.931 -3.885 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.554 2.293 -5.019 1.00 0.00 N ATOM 0 H HIS A 48 -9.443 3.701 -1.843 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.810 3.236 -4.176 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.541 1.296 -2.209 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.103 0.816 -3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.242 1.136 -5.794 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.458 3.467 -3.611 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -5.886 2.231 -5.787 1.00 0.00 H new ATOM 728 N LEU A 49 -12.243 1.789 -1.559 1.00 0.00 N ATOM 729 CA LEU A 49 -13.480 1.201 -1.062 1.00 0.00 C ATOM 730 C LEU A 49 -14.672 2.116 -1.331 1.00 0.00 C ATOM 731 O LEU A 49 -15.527 1.809 -2.161 1.00 0.00 O ATOM 732 CB LEU A 49 -13.366 0.918 0.439 1.00 0.00 C ATOM 733 CG LEU A 49 -13.901 -0.448 0.883 1.00 0.00 C ATOM 734 CD1 LEU A 49 -12.765 -1.333 1.375 1.00 0.00 C ATOM 735 CD2 LEU A 49 -14.959 -0.283 1.964 1.00 0.00 C ATOM 0 H LEU A 49 -11.507 1.873 -0.858 1.00 0.00 H new ATOM 0 HA LEU A 49 -13.643 0.263 -1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.318 0.993 0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -13.903 1.696 0.982 1.00 0.00 H new ATOM 0 HG LEU A 49 -14.364 -0.931 0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -13.164 -2.298 1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -12.044 -1.480 0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -12.272 -0.855 2.221 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.327 -1.264 2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -14.523 0.222 2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.786 0.311 1.576 1.00 0.00 H new ATOM 747 N ASN A 50 -14.720 3.240 -0.623 1.00 0.00 N ATOM 748 CA ASN A 50 -15.806 4.200 -0.783 1.00 0.00 C ATOM 749 C ASN A 50 -15.860 4.726 -2.215 1.00 0.00 C ATOM 750 O ASN A 50 -14.901 5.411 -2.628 1.00 0.00 O ATOM 751 CB ASN A 50 -15.634 5.363 0.194 1.00 0.00 C ATOM 752 CG ASN A 50 -16.961 5.902 0.692 1.00 0.00 C ATOM 753 OD1 ASN A 50 -17.346 5.674 1.838 1.00 0.00 O ATOM 754 ND2 ASN A 50 -17.668 6.622 -0.172 1.00 0.00 N ATOM 755 OXT ASN A 50 -16.861 4.449 -2.908 1.00 0.00 O ATOM 0 H ASN A 50 -14.019 3.508 0.067 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.744 3.689 -0.567 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -15.037 5.034 1.044 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.080 6.165 -0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -18.569 7.011 0.105 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.310 6.786 -1.113 1.00 0.00 H new TER 762 ASN A 50