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 Set 1.1: A 14 GLN : amide:sc= -0.132 K(o=-0.31,f=-2.5!) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= -0.178 USER MOD Set 2.1: A 2 THR OG1 : rot -23:sc= -0.741 USER MOD Set 2.2: A 40 GLN : amide:sc=-0.00494 X(o=-0.75,f=-0.29) USER MOD Single : A 5 THR OG1 : rot -11:sc= 0.545! USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= 0 (180deg=-1.14) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -1.24 K(o=-1.2,f=-5.3!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 133:sc= -0.425 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -150:sc= -1.34 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -0.034 X(o=-0.034,f=-0.014) USER MOD Single : A 44 THR OG1 : rot 71:sc= -1.1! USER MOD Single : A 48 HIS : no HD1:sc= -13.4! C(o=-13!,f=-18!) USER MOD Single : A 50 ASN : amide:sc= -0.135 K(o=-0.13,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 7.000 9.159 1.553 1.00 0.00 N ATOM 2 CA THR A 2 7.775 7.955 1.952 1.00 0.00 C ATOM 3 C THR A 2 7.444 6.764 1.057 1.00 0.00 C ATOM 4 O THR A 2 6.308 6.289 1.034 1.00 0.00 O ATOM 5 CB THR A 2 7.449 7.627 3.410 1.00 0.00 C ATOM 6 OG1 THR A 2 6.054 7.695 3.639 1.00 0.00 O ATOM 7 CG2 THR A 2 8.123 8.556 4.398 1.00 0.00 C ATOM 0 HA THR A 2 8.840 8.162 1.842 1.00 0.00 H new ATOM 0 HB THR A 2 7.827 6.617 3.570 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.640 8.275 2.966 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.850 8.268 5.413 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.205 8.489 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.801 9.581 4.212 1.00 0.00 H new ATOM 17 N ASP A 3 8.444 6.287 0.322 1.00 0.00 N ATOM 18 CA ASP A 3 8.261 5.151 -0.574 1.00 0.00 C ATOM 19 C ASP A 3 9.243 4.033 -0.239 1.00 0.00 C ATOM 20 O ASP A 3 10.424 4.280 0.001 1.00 0.00 O ATOM 21 CB ASP A 3 8.438 5.589 -2.028 1.00 0.00 C ATOM 22 CG ASP A 3 9.809 6.180 -2.292 1.00 0.00 C ATOM 23 OD1 ASP A 3 9.985 7.396 -2.069 1.00 0.00 O ATOM 24 OD2 ASP A 3 10.708 5.426 -2.723 1.00 0.00 O ATOM 0 H ASP A 3 9.389 6.670 0.330 1.00 0.00 H new ATOM 0 HA ASP A 3 7.248 4.771 -0.440 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.282 4.732 -2.684 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.674 6.325 -2.278 1.00 0.00 H new ATOM 29 N VAL A 4 8.745 2.801 -0.229 1.00 0.00 N ATOM 30 CA VAL A 4 9.570 1.640 0.072 1.00 0.00 C ATOM 31 C VAL A 4 9.128 0.465 -0.783 1.00 0.00 C ATOM 32 O VAL A 4 8.157 0.572 -1.531 1.00 0.00 O ATOM 33 CB VAL A 4 9.495 1.239 1.561 1.00 0.00 C ATOM 34 CG1 VAL A 4 10.816 0.639 2.017 1.00 0.00 C ATOM 35 CG2 VAL A 4 9.120 2.432 2.431 1.00 0.00 C ATOM 0 H VAL A 4 7.769 2.582 -0.427 1.00 0.00 H new ATOM 0 HA VAL A 4 10.603 1.909 -0.150 1.00 0.00 H new ATOM 0 HB VAL A 4 8.715 0.485 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.746 0.362 3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.038 -0.247 1.422 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.612 1.372 1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.074 2.121 3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.870 3.215 2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.147 2.815 2.124 1.00 0.00 H new ATOM 45 N THR A 5 9.838 -0.649 -0.687 1.00 0.00 N ATOM 46 CA THR A 5 9.488 -1.822 -1.473 1.00 0.00 C ATOM 47 C THR A 5 8.409 -2.644 -0.772 1.00 0.00 C ATOM 48 O THR A 5 8.568 -3.057 0.376 1.00 0.00 O ATOM 49 CB THR A 5 10.720 -2.689 -1.745 1.00 0.00 C ATOM 50 OG1 THR A 5 10.924 -3.624 -0.699 1.00 0.00 O ATOM 51 CG2 THR A 5 11.999 -1.894 -1.904 1.00 0.00 C ATOM 0 H THR A 5 10.650 -0.765 -0.081 1.00 0.00 H new ATOM 0 HA THR A 5 9.094 -1.475 -2.428 1.00 0.00 H new ATOM 0 HB THR A 5 10.506 -3.192 -2.688 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.342 -3.401 0.057 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.829 -2.574 -2.094 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.897 -1.204 -2.741 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.193 -1.331 -0.991 1.00 0.00 H new ATOM 59 N ILE A 6 7.316 -2.883 -1.490 1.00 0.00 N ATOM 60 CA ILE A 6 6.199 -3.663 -0.968 1.00 0.00 C ATOM 61 C ILE A 6 6.676 -4.995 -0.434 1.00 0.00 C ATOM 62 O ILE A 6 7.623 -5.588 -0.965 1.00 0.00 O ATOM 63 CB ILE A 6 5.087 -3.921 -2.014 1.00 0.00 C ATOM 64 CG1 ILE A 6 3.856 -4.537 -1.332 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.577 -4.808 -3.141 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.968 -6.020 -1.047 1.00 0.00 C ATOM 0 H ILE A 6 7.180 -2.545 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 6 5.772 -3.059 -0.167 1.00 0.00 H new ATOM 0 HB ILE A 6 4.806 -2.964 -2.453 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.677 -4.013 -0.393 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.984 -4.367 -1.964 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.770 -4.967 -3.856 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.417 -4.328 -3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.897 -5.768 -2.736 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.054 -6.368 -0.565 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.114 -6.560 -1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.817 -6.201 -0.388 1.00 0.00 H new ATOM 78 N LYS A 7 5.991 -5.438 0.616 1.00 0.00 N ATOM 79 CA LYS A 7 6.280 -6.702 1.305 1.00 0.00 C ATOM 80 C LYS A 7 6.870 -6.397 2.675 1.00 0.00 C ATOM 81 O LYS A 7 6.178 -6.501 3.687 1.00 0.00 O ATOM 82 CB LYS A 7 7.218 -7.610 0.499 1.00 0.00 C ATOM 83 CG LYS A 7 7.288 -9.036 1.024 1.00 0.00 C ATOM 84 CD LYS A 7 8.153 -9.133 2.272 1.00 0.00 C ATOM 85 CE LYS A 7 7.313 -9.391 3.513 1.00 0.00 C ATOM 86 NZ LYS A 7 8.091 -9.176 4.764 1.00 0.00 N ATOM 0 H LYS A 7 5.208 -4.926 1.022 1.00 0.00 H new ATOM 0 HA LYS A 7 5.344 -7.250 1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.886 -7.630 -0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.220 -7.180 0.505 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.282 -9.391 1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.691 -9.690 0.250 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.880 -9.936 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.716 -8.209 2.398 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.445 -8.732 3.507 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.937 -10.414 3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.922 -9.967 5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.105 -9.124 4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.790 -8.287 5.211 1.00 0.00 H new ATOM 100 N THR A 8 8.134 -5.968 2.711 1.00 0.00 N ATOM 101 CA THR A 8 8.753 -5.596 3.979 1.00 0.00 C ATOM 102 C THR A 8 7.890 -4.510 4.603 1.00 0.00 C ATOM 103 O THR A 8 7.524 -4.567 5.776 1.00 0.00 O ATOM 104 CB THR A 8 10.181 -5.087 3.764 1.00 0.00 C ATOM 105 OG1 THR A 8 10.178 -3.884 3.016 1.00 0.00 O ATOM 106 CG2 THR A 8 11.067 -6.078 3.041 1.00 0.00 C ATOM 0 H THR A 8 8.736 -5.872 1.893 1.00 0.00 H new ATOM 0 HA THR A 8 8.818 -6.464 4.636 1.00 0.00 H new ATOM 0 HB THR A 8 10.585 -4.927 4.764 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.099 -3.574 2.891 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.064 -5.655 2.921 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.131 -6.999 3.620 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.645 -6.295 2.060 1.00 0.00 H new ATOM 114 N LEU A 9 7.518 -3.557 3.755 1.00 0.00 N ATOM 115 CA LEU A 9 6.632 -2.471 4.131 1.00 0.00 C ATOM 116 C LEU A 9 5.236 -3.040 4.333 1.00 0.00 C ATOM 117 O LEU A 9 4.557 -2.743 5.318 1.00 0.00 O ATOM 118 CB LEU A 9 6.611 -1.380 3.060 1.00 0.00 C ATOM 119 CG LEU A 9 6.345 0.033 3.586 1.00 0.00 C ATOM 120 CD1 LEU A 9 7.466 0.479 4.511 1.00 0.00 C ATOM 121 CD2 LEU A 9 6.182 1.011 2.433 1.00 0.00 C ATOM 0 H LEU A 9 7.826 -3.520 2.783 1.00 0.00 H new ATOM 0 HA LEU A 9 6.990 -2.015 5.054 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.568 -1.384 2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.846 -1.628 2.324 1.00 0.00 H new ATOM 0 HG LEU A 9 5.416 0.017 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.259 1.486 4.875 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.534 -0.205 5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.410 0.477 3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.994 2.010 2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.093 1.023 1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.342 0.702 1.810 1.00 0.00 H new ATOM 133 N ALA A 10 4.821 -3.869 3.371 1.00 0.00 N ATOM 134 CA ALA A 10 3.509 -4.502 3.395 1.00 0.00 C ATOM 135 C ALA A 10 3.229 -5.083 4.773 1.00 0.00 C ATOM 136 O ALA A 10 2.185 -4.823 5.371 1.00 0.00 O ATOM 137 CB ALA A 10 3.461 -5.612 2.369 1.00 0.00 C ATOM 0 H ALA A 10 5.386 -4.116 2.559 1.00 0.00 H new ATOM 0 HA ALA A 10 2.754 -3.751 3.163 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.479 -6.084 2.389 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.645 -5.199 1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.225 -6.354 2.600 1.00 0.00 H new ATOM 143 N ALA A 11 4.186 -5.847 5.278 1.00 0.00 N ATOM 144 CA ALA A 11 4.074 -6.444 6.597 1.00 0.00 C ATOM 145 C ALA A 11 4.068 -5.349 7.655 1.00 0.00 C ATOM 146 O ALA A 11 3.221 -5.335 8.547 1.00 0.00 O ATOM 147 CB ALA A 11 5.215 -7.419 6.841 1.00 0.00 C ATOM 0 H ALA A 11 5.054 -6.068 4.789 1.00 0.00 H new ATOM 0 HA ALA A 11 3.138 -7.000 6.657 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.114 -7.856 7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.184 -8.210 6.092 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.166 -6.891 6.772 1.00 0.00 H new ATOM 153 N GLU A 12 5.035 -4.435 7.537 1.00 0.00 N ATOM 154 CA GLU A 12 5.184 -3.312 8.465 1.00 0.00 C ATOM 155 C GLU A 12 3.843 -2.859 9.039 1.00 0.00 C ATOM 156 O GLU A 12 3.597 -3.009 10.236 1.00 0.00 O ATOM 157 CB GLU A 12 5.875 -2.140 7.765 1.00 0.00 C ATOM 158 CG GLU A 12 7.082 -1.606 8.520 1.00 0.00 C ATOM 159 CD GLU A 12 7.526 -0.245 8.022 1.00 0.00 C ATOM 160 OE1 GLU A 12 6.668 0.514 7.523 1.00 0.00 O ATOM 161 OE2 GLU A 12 8.733 0.061 8.129 1.00 0.00 O ATOM 0 H GLU A 12 5.736 -4.453 6.796 1.00 0.00 H new ATOM 0 HA GLU A 12 5.798 -3.656 9.297 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.190 -2.456 6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.155 -1.333 7.630 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.842 -1.540 9.581 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.908 -2.311 8.423 1.00 0.00 H new ATOM 168 N ARG A 13 2.970 -2.311 8.192 1.00 0.00 N ATOM 169 CA ARG A 13 1.670 -1.863 8.660 1.00 0.00 C ATOM 170 C ARG A 13 0.798 -3.046 9.021 1.00 0.00 C ATOM 171 O ARG A 13 0.189 -3.096 10.090 1.00 0.00 O ATOM 172 CB ARG A 13 0.981 -1.003 7.605 1.00 0.00 C ATOM 173 CG ARG A 13 1.051 0.488 7.892 1.00 0.00 C ATOM 174 CD ARG A 13 2.477 1.006 7.799 1.00 0.00 C ATOM 175 NE ARG A 13 2.636 2.298 8.462 1.00 0.00 N ATOM 176 CZ ARG A 13 3.815 2.859 8.721 1.00 0.00 C ATOM 177 NH1 ARG A 13 4.940 2.245 8.377 1.00 0.00 N ATOM 178 NH2 ARG A 13 3.871 4.037 9.326 1.00 0.00 N ATOM 0 H ARG A 13 3.141 -2.171 7.196 1.00 0.00 H new ATOM 0 HA ARG A 13 1.823 -1.257 9.553 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.437 -1.199 6.635 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.065 -1.301 7.532 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.420 1.026 7.184 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.654 0.687 8.888 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.156 0.282 8.250 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.761 1.099 6.751 1.00 0.00 H new ATOM 0 HE ARG A 13 1.794 2.800 8.743 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.904 1.338 7.911 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.840 2.680 8.578 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.010 4.514 9.594 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.775 4.466 9.524 1.00 0.00 H new ATOM 192 N GLN A 14 0.742 -3.985 8.103 1.00 0.00 N ATOM 193 CA GLN A 14 -0.057 -5.194 8.268 1.00 0.00 C ATOM 194 C GLN A 14 -1.522 -4.876 8.022 1.00 0.00 C ATOM 195 O GLN A 14 -2.188 -4.276 8.865 1.00 0.00 O ATOM 196 CB GLN A 14 0.134 -5.799 9.666 1.00 0.00 C ATOM 197 CG GLN A 14 0.643 -7.231 9.641 1.00 0.00 C ATOM 198 CD GLN A 14 -0.479 -8.250 9.602 1.00 0.00 C ATOM 199 OE1 GLN A 14 -1.639 -7.923 9.848 1.00 0.00 O ATOM 200 NE2 GLN A 14 -0.136 -9.495 9.289 1.00 0.00 N ATOM 0 H GLN A 14 1.247 -3.939 7.218 1.00 0.00 H new ATOM 0 HA GLN A 14 0.278 -5.932 7.539 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.835 -5.182 10.228 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.816 -5.768 10.200 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.284 -7.369 8.770 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.259 -7.409 10.522 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.839 -9.721 9.092 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.848 -10.224 9.245 1.00 0.00 H new ATOM 209 N THR A 15 -2.006 -5.256 6.845 1.00 0.00 N ATOM 210 CA THR A 15 -3.387 -4.991 6.458 1.00 0.00 C ATOM 211 C THR A 15 -3.547 -3.538 6.013 1.00 0.00 C ATOM 212 O THR A 15 -4.652 -3.100 5.691 1.00 0.00 O ATOM 213 CB THR A 15 -4.349 -5.296 7.610 1.00 0.00 C ATOM 214 OG1 THR A 15 -3.938 -6.456 8.313 1.00 0.00 O ATOM 215 CG2 THR A 15 -5.775 -5.516 7.156 1.00 0.00 C ATOM 0 H THR A 15 -1.460 -5.751 6.140 1.00 0.00 H new ATOM 0 HA THR A 15 -3.633 -5.647 5.623 1.00 0.00 H new ATOM 0 HB THR A 15 -4.321 -4.415 8.251 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.564 -6.633 9.046 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.404 -5.727 8.021 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.139 -4.620 6.653 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.811 -6.359 6.466 1.00 0.00 H new ATOM 223 N SER A 16 -2.438 -2.791 5.989 1.00 0.00 N ATOM 224 CA SER A 16 -2.476 -1.396 5.574 1.00 0.00 C ATOM 225 C SER A 16 -1.639 -1.175 4.309 1.00 0.00 C ATOM 226 O SER A 16 -2.150 -1.375 3.209 1.00 0.00 O ATOM 227 CB SER A 16 -2.035 -0.472 6.713 1.00 0.00 C ATOM 228 OG SER A 16 -2.996 0.544 6.942 1.00 0.00 O ATOM 0 H SER A 16 -1.513 -3.131 6.251 1.00 0.00 H new ATOM 0 HA SER A 16 -3.508 -1.143 5.330 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.891 -1.054 7.623 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.074 -0.020 6.468 1.00 0.00 H new ATOM 0 HG SER A 16 -2.694 1.121 7.675 1.00 0.00 H new ATOM 234 N VAL A 17 -0.368 -0.748 4.437 1.00 0.00 N ATOM 235 CA VAL A 17 0.451 -0.494 3.264 1.00 0.00 C ATOM 236 C VAL A 17 0.430 -1.644 2.255 1.00 0.00 C ATOM 237 O VAL A 17 0.173 -1.385 1.088 1.00 0.00 O ATOM 238 CB VAL A 17 1.866 -0.017 3.612 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.548 -0.964 4.583 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.702 0.170 2.353 1.00 0.00 C ATOM 0 H VAL A 17 0.096 -0.578 5.329 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.020 0.345 2.753 1.00 0.00 H new ATOM 0 HB VAL A 17 1.776 0.951 4.106 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.549 -0.596 4.808 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.967 -1.022 5.504 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.618 -1.955 4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.701 0.509 2.627 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.774 -0.778 1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.230 0.913 1.710 1.00 0.00 H new ATOM 250 N GLU A 18 0.639 -2.906 2.656 1.00 0.00 N ATOM 251 CA GLU A 18 0.560 -4.008 1.679 1.00 0.00 C ATOM 252 C GLU A 18 -0.728 -3.853 0.863 1.00 0.00 C ATOM 253 O GLU A 18 -0.728 -3.778 -0.377 1.00 0.00 O ATOM 254 CB GLU A 18 0.513 -5.356 2.401 1.00 0.00 C ATOM 255 CG GLU A 18 0.725 -6.548 1.480 1.00 0.00 C ATOM 256 CD GLU A 18 0.842 -7.857 2.237 1.00 0.00 C ATOM 257 OE1 GLU A 18 1.181 -7.820 3.439 1.00 0.00 O ATOM 258 OE2 GLU A 18 0.594 -8.919 1.629 1.00 0.00 O ATOM 0 H GLU A 18 0.856 -3.186 3.612 1.00 0.00 H new ATOM 0 HA GLU A 18 1.437 -3.973 1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.276 -5.369 3.179 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.451 -5.459 2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.106 -6.612 0.778 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.629 -6.391 0.891 1.00 0.00 H new ATOM 265 N ARG A 19 -1.824 -3.758 1.600 1.00 0.00 N ATOM 266 CA ARG A 19 -3.138 -3.561 1.018 1.00 0.00 C ATOM 267 C ARG A 19 -3.103 -2.405 0.042 1.00 0.00 C ATOM 268 O ARG A 19 -3.626 -2.477 -1.073 1.00 0.00 O ATOM 269 CB ARG A 19 -4.179 -3.301 2.109 1.00 0.00 C ATOM 270 CG ARG A 19 -5.593 -3.685 1.704 1.00 0.00 C ATOM 271 CD ARG A 19 -6.590 -3.391 2.813 1.00 0.00 C ATOM 272 NE ARG A 19 -7.754 -4.271 2.750 1.00 0.00 N ATOM 273 CZ ARG A 19 -7.720 -5.567 3.048 1.00 0.00 C ATOM 274 NH1 ARG A 19 -6.584 -6.138 3.431 1.00 0.00 N ATOM 275 NH2 ARG A 19 -8.826 -6.295 2.964 1.00 0.00 N ATOM 0 H ARG A 19 -1.825 -3.816 2.618 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.421 -4.468 0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.902 -3.858 3.004 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.160 -2.244 2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.876 -3.138 0.805 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.626 -4.746 1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.101 -3.506 3.780 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.916 -2.353 2.742 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.645 -3.868 2.461 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.731 -5.582 3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.564 -7.132 3.658 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.701 -5.861 2.671 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.801 -7.289 3.192 1.00 0.00 H new ATOM 289 N LEU A 20 -2.483 -1.336 0.496 1.00 0.00 N ATOM 290 CA LEU A 20 -2.357 -0.121 -0.292 1.00 0.00 C ATOM 291 C LEU A 20 -1.700 -0.401 -1.609 1.00 0.00 C ATOM 292 O LEU A 20 -2.180 0.031 -2.634 1.00 0.00 O ATOM 293 CB LEU A 20 -1.560 0.952 0.432 1.00 0.00 C ATOM 294 CG LEU A 20 -1.817 1.032 1.917 1.00 0.00 C ATOM 295 CD1 LEU A 20 -1.001 2.155 2.532 1.00 0.00 C ATOM 296 CD2 LEU A 20 -3.294 1.221 2.195 1.00 0.00 C ATOM 0 H LEU A 20 -2.052 -1.281 1.419 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.371 0.246 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.498 0.768 0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.788 1.919 -0.015 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.507 0.092 2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.196 2.202 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.060 1.968 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.280 3.102 2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.458 1.276 3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.637 2.144 1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.852 0.379 1.786 1.00 0.00 H new ATOM 308 N VAL A 21 -0.602 -1.103 -1.595 1.00 0.00 N ATOM 309 CA VAL A 21 0.110 -1.392 -2.822 1.00 0.00 C ATOM 310 C VAL A 21 -0.834 -1.909 -3.897 1.00 0.00 C ATOM 311 O VAL A 21 -0.789 -1.439 -5.033 1.00 0.00 O ATOM 312 CB VAL A 21 1.275 -2.386 -2.630 1.00 0.00 C ATOM 313 CG1 VAL A 21 2.473 -1.939 -3.436 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.666 -2.537 -1.168 1.00 0.00 C ATOM 0 H VAL A 21 -0.176 -1.488 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 21 0.542 -0.444 -3.143 1.00 0.00 H new ATOM 0 HB VAL A 21 0.933 -3.360 -2.982 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.291 -2.646 -3.295 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.206 -1.899 -4.492 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.787 -0.950 -3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.489 -3.246 -1.083 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.978 -1.570 -0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.812 -2.903 -0.599 1.00 0.00 H new ATOM 324 N GLN A 22 -1.681 -2.872 -3.563 1.00 0.00 N ATOM 325 CA GLN A 22 -2.611 -3.415 -4.565 1.00 0.00 C ATOM 326 C GLN A 22 -3.633 -2.390 -5.073 1.00 0.00 C ATOM 327 O GLN A 22 -3.575 -1.948 -6.235 1.00 0.00 O ATOM 328 CB GLN A 22 -3.331 -4.645 -4.014 1.00 0.00 C ATOM 329 CG GLN A 22 -3.617 -5.705 -5.066 1.00 0.00 C ATOM 330 CD GLN A 22 -2.801 -6.966 -4.861 1.00 0.00 C ATOM 331 OE1 GLN A 22 -3.177 -7.843 -4.083 1.00 0.00 O ATOM 332 NE2 GLN A 22 -1.676 -7.063 -5.559 1.00 0.00 N ATOM 0 H GLN A 22 -1.751 -3.290 -2.635 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.001 -3.696 -5.423 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -2.726 -5.085 -3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.271 -4.332 -3.560 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.678 -5.956 -5.045 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.406 -5.297 -6.054 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.403 -6.312 -6.193 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.085 -7.889 -5.462 1.00 0.00 H new ATOM 341 N GLN A 23 -4.573 -2.015 -4.220 1.00 0.00 N ATOM 342 CA GLN A 23 -5.602 -1.058 -4.611 1.00 0.00 C ATOM 343 C GLN A 23 -4.959 0.159 -5.275 1.00 0.00 C ATOM 344 O GLN A 23 -5.360 0.588 -6.358 1.00 0.00 O ATOM 345 CB GLN A 23 -6.424 -0.644 -3.388 1.00 0.00 C ATOM 346 CG GLN A 23 -7.026 -1.819 -2.632 1.00 0.00 C ATOM 347 CD GLN A 23 -8.070 -2.563 -3.442 1.00 0.00 C ATOM 348 OE1 GLN A 23 -7.858 -2.878 -4.613 1.00 0.00 O ATOM 349 NE2 GLN A 23 -9.209 -2.847 -2.820 1.00 0.00 N ATOM 0 H GLN A 23 -4.647 -2.353 -3.261 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.273 -1.526 -5.331 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.789 -0.074 -2.710 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.226 0.021 -3.708 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.231 -2.509 -2.349 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.478 -1.458 -1.708 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.343 -2.567 -1.848 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.950 -3.345 -3.314 1.00 0.00 H new ATOM 358 N PHE A 24 -3.946 0.680 -4.611 1.00 0.00 N ATOM 359 CA PHE A 24 -3.177 1.824 -5.070 1.00 0.00 C ATOM 360 C PHE A 24 -2.685 1.652 -6.488 1.00 0.00 C ATOM 361 O PHE A 24 -2.787 2.577 -7.293 1.00 0.00 O ATOM 362 CB PHE A 24 -2.070 2.173 -4.091 1.00 0.00 C ATOM 363 CG PHE A 24 -2.675 2.881 -2.930 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.663 2.264 -2.181 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.343 4.188 -2.651 1.00 0.00 C ATOM 366 CE1 PHE A 24 -4.311 2.940 -1.185 1.00 0.00 C ATOM 367 CE2 PHE A 24 -2.975 4.863 -1.635 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.969 4.239 -0.908 1.00 0.00 C ATOM 0 H PHE A 24 -3.626 0.312 -3.715 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.848 2.682 -5.098 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.558 1.269 -3.759 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.323 2.804 -4.573 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.925 1.236 -2.386 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.582 4.685 -3.234 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.090 2.452 -0.618 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.695 5.880 -1.405 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.478 4.774 -0.120 1.00 0.00 H new ATOM 378 N ALA A 25 -2.173 0.470 -6.813 1.00 0.00 N ATOM 379 CA ALA A 25 -1.719 0.220 -8.165 1.00 0.00 C ATOM 380 C ALA A 25 -2.809 0.773 -9.058 1.00 0.00 C ATOM 381 O ALA A 25 -2.554 1.553 -9.975 1.00 0.00 O ATOM 382 CB ALA A 25 -1.505 -1.268 -8.408 1.00 0.00 C ATOM 0 H ALA A 25 -2.065 -0.313 -6.169 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.757 0.693 -8.363 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.164 -1.424 -9.432 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.754 -1.646 -7.714 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.443 -1.801 -8.253 1.00 0.00 H new ATOM 388 N ASP A 26 -4.044 0.428 -8.705 1.00 0.00 N ATOM 389 CA ASP A 26 -5.201 0.970 -9.404 1.00 0.00 C ATOM 390 C ASP A 26 -5.235 2.500 -9.213 1.00 0.00 C ATOM 391 O ASP A 26 -5.361 3.255 -10.177 1.00 0.00 O ATOM 392 CB ASP A 26 -6.492 0.340 -8.878 1.00 0.00 C ATOM 393 CG ASP A 26 -7.592 0.319 -9.920 1.00 0.00 C ATOM 394 OD1 ASP A 26 -7.449 -0.417 -10.920 1.00 0.00 O ATOM 395 OD2 ASP A 26 -8.597 1.039 -9.738 1.00 0.00 O ATOM 0 H ASP A 26 -4.266 -0.217 -7.947 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.121 0.737 -10.466 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.288 -0.679 -8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.834 0.895 -8.004 1.00 0.00 H new ATOM 400 N ALA A 27 -5.099 2.943 -7.948 1.00 0.00 N ATOM 401 CA ALA A 27 -5.086 4.378 -7.598 1.00 0.00 C ATOM 402 C ALA A 27 -4.174 5.179 -8.533 1.00 0.00 C ATOM 403 O ALA A 27 -4.628 5.962 -9.368 1.00 0.00 O ATOM 404 CB ALA A 27 -4.603 4.577 -6.175 1.00 0.00 C ATOM 0 H ALA A 27 -4.996 2.322 -7.145 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.110 4.737 -7.702 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.601 5.641 -5.937 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.268 4.053 -5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.593 4.181 -6.075 1.00 0.00 H new ATOM 410 N GLY A 28 -2.872 4.970 -8.343 1.00 0.00 N ATOM 411 CA GLY A 28 -1.835 5.650 -9.108 1.00 0.00 C ATOM 412 C GLY A 28 -0.516 5.580 -8.355 1.00 0.00 C ATOM 413 O GLY A 28 0.202 6.571 -8.215 1.00 0.00 O ATOM 0 H GLY A 28 -2.507 4.319 -7.648 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.730 5.187 -10.089 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.115 6.690 -9.275 1.00 0.00 H new ATOM 417 N ILE A 29 -0.251 4.390 -7.829 1.00 0.00 N ATOM 418 CA ILE A 29 0.924 4.094 -7.016 1.00 0.00 C ATOM 419 C ILE A 29 1.454 2.704 -7.378 1.00 0.00 C ATOM 420 O ILE A 29 0.971 2.090 -8.330 1.00 0.00 O ATOM 421 CB ILE A 29 0.610 4.192 -5.506 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.238 5.435 -5.219 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.892 4.244 -4.686 1.00 0.00 C ATOM 424 CD1 ILE A 29 -1.697 5.274 -5.574 1.00 0.00 C ATOM 0 H ILE A 29 -0.862 3.584 -7.959 1.00 0.00 H new ATOM 0 HA ILE A 29 1.692 4.838 -7.229 1.00 0.00 H new ATOM 0 HB ILE A 29 0.050 3.301 -5.220 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.157 5.682 -4.161 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.171 6.278 -5.776 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.644 4.313 -3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.475 3.340 -4.864 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.476 5.116 -4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.232 6.195 -5.342 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.791 5.058 -6.638 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.123 4.453 -4.998 1.00 0.00 H new ATOM 436 N ARG A 30 2.505 2.246 -6.705 1.00 0.00 N ATOM 437 CA ARG A 30 3.103 0.955 -7.032 1.00 0.00 C ATOM 438 C ARG A 30 2.235 -0.192 -6.524 1.00 0.00 C ATOM 439 O ARG A 30 1.495 -0.038 -5.546 1.00 0.00 O ATOM 440 CB ARG A 30 4.509 0.863 -6.444 1.00 0.00 C ATOM 441 CG ARG A 30 5.439 1.959 -6.938 1.00 0.00 C ATOM 442 CD ARG A 30 5.919 1.685 -8.356 1.00 0.00 C ATOM 443 NE ARG A 30 7.375 1.732 -8.460 1.00 0.00 N ATOM 444 CZ ARG A 30 8.034 1.753 -9.617 1.00 0.00 C ATOM 445 NH1 ARG A 30 7.370 1.735 -10.766 1.00 0.00 N ATOM 446 NH2 ARG A 30 9.359 1.793 -9.625 1.00 0.00 N ATOM 0 H ARG A 30 2.957 2.743 -5.937 1.00 0.00 H new ATOM 0 HA ARG A 30 3.169 0.872 -8.117 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.445 0.913 -5.357 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.937 -0.108 -6.694 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.922 2.918 -6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.297 2.038 -6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.564 0.705 -8.676 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.483 2.419 -9.034 1.00 0.00 H new ATOM 0 HE ARG A 30 7.918 1.750 -7.597 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.350 1.705 -10.765 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.879 1.751 -11.650 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.874 1.808 -8.745 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.863 1.809 -10.511 1.00 0.00 H new ATOM 460 N LYS A 31 2.323 -1.321 -7.228 1.00 0.00 N ATOM 461 CA LYS A 31 1.525 -2.520 -6.936 1.00 0.00 C ATOM 462 C LYS A 31 2.158 -3.436 -5.893 1.00 0.00 C ATOM 463 O LYS A 31 3.343 -3.322 -5.578 1.00 0.00 O ATOM 464 CB LYS A 31 1.288 -3.306 -8.227 1.00 0.00 C ATOM 465 CG LYS A 31 -0.068 -3.991 -8.284 1.00 0.00 C ATOM 466 CD LYS A 31 -0.702 -3.863 -9.661 1.00 0.00 C ATOM 467 CE LYS A 31 -0.202 -4.941 -10.608 1.00 0.00 C ATOM 468 NZ LYS A 31 -0.967 -4.958 -11.886 1.00 0.00 N ATOM 0 H LYS A 31 2.953 -1.434 -8.022 1.00 0.00 H new ATOM 0 HA LYS A 31 0.583 -2.170 -6.515 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.379 -2.629 -9.076 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.070 -4.058 -8.333 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.045 -5.045 -8.031 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.729 -3.553 -7.536 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.786 -3.931 -9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.478 -2.880 -10.076 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.854 -4.776 -10.820 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.282 -5.914 -10.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.595 -5.707 -12.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.971 -5.141 -11.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.870 -4.038 -12.361 1.00 0.00 H new ATOM 482 N SER A 32 1.326 -4.330 -5.351 1.00 0.00 N ATOM 483 CA SER A 32 1.741 -5.267 -4.308 1.00 0.00 C ATOM 484 C SER A 32 2.236 -6.594 -4.864 1.00 0.00 C ATOM 485 O SER A 32 2.187 -6.842 -6.069 1.00 0.00 O ATOM 486 CB SER A 32 0.577 -5.535 -3.349 1.00 0.00 C ATOM 487 OG SER A 32 0.983 -5.389 -2.000 1.00 0.00 O ATOM 0 H SER A 32 0.348 -4.423 -5.624 1.00 0.00 H new ATOM 0 HA SER A 32 2.573 -4.797 -3.784 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.240 -4.846 -3.563 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.194 -6.543 -3.510 1.00 0.00 H new ATOM 0 HG SER A 32 0.324 -4.849 -1.517 1.00 0.00 H new ATOM 493 N ALA A 33 2.711 -7.436 -3.942 1.00 0.00 N ATOM 494 CA ALA A 33 3.245 -8.761 -4.248 1.00 0.00 C ATOM 495 C ALA A 33 4.762 -8.703 -4.328 1.00 0.00 C ATOM 496 O ALA A 33 5.364 -9.231 -5.264 1.00 0.00 O ATOM 497 CB ALA A 33 2.656 -9.321 -5.539 1.00 0.00 C ATOM 0 H ALA A 33 2.735 -7.210 -2.948 1.00 0.00 H new ATOM 0 HA ALA A 33 2.957 -9.436 -3.442 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.077 -10.307 -5.733 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.573 -9.402 -5.440 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.896 -8.655 -6.367 1.00 0.00 H new ATOM 503 N ASP A 34 5.385 -8.046 -3.345 1.00 0.00 N ATOM 504 CA ASP A 34 6.838 -7.916 -3.331 1.00 0.00 C ATOM 505 C ASP A 34 7.309 -7.173 -4.579 1.00 0.00 C ATOM 506 O ASP A 34 7.253 -7.710 -5.683 1.00 0.00 O ATOM 507 CB ASP A 34 7.498 -9.295 -3.258 1.00 0.00 C ATOM 508 CG ASP A 34 8.663 -9.328 -2.288 1.00 0.00 C ATOM 509 OD1 ASP A 34 9.334 -8.286 -2.127 1.00 0.00 O ATOM 510 OD2 ASP A 34 8.904 -10.397 -1.686 1.00 0.00 O ATOM 0 H ASP A 34 4.910 -7.602 -2.559 1.00 0.00 H new ATOM 0 HA ASP A 34 7.128 -7.346 -2.449 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.756 -10.034 -2.956 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.847 -9.581 -4.250 1.00 0.00 H new ATOM 515 N ASP A 35 7.764 -5.934 -4.388 1.00 0.00 N ATOM 516 CA ASP A 35 8.241 -5.088 -5.495 1.00 0.00 C ATOM 517 C ASP A 35 8.231 -3.616 -5.066 1.00 0.00 C ATOM 518 O ASP A 35 9.042 -3.216 -4.231 1.00 0.00 O ATOM 519 CB ASP A 35 7.401 -5.295 -6.767 1.00 0.00 C ATOM 520 CG ASP A 35 8.060 -6.248 -7.746 1.00 0.00 C ATOM 521 OD1 ASP A 35 8.977 -6.987 -7.330 1.00 0.00 O ATOM 522 OD2 ASP A 35 7.658 -6.256 -8.929 1.00 0.00 O ATOM 0 H ASP A 35 7.814 -5.487 -3.472 1.00 0.00 H new ATOM 0 HA ASP A 35 9.263 -5.381 -5.734 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.420 -5.682 -6.492 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.240 -4.333 -7.253 1.00 0.00 H new ATOM 527 N SER A 36 7.293 -2.800 -5.562 1.00 0.00 N ATOM 528 CA SER A 36 7.244 -1.394 -5.143 1.00 0.00 C ATOM 529 C SER A 36 5.917 -1.020 -4.465 1.00 0.00 C ATOM 530 O SER A 36 4.836 -1.376 -4.934 1.00 0.00 O ATOM 531 CB SER A 36 7.501 -0.481 -6.341 1.00 0.00 C ATOM 532 OG SER A 36 8.771 -0.739 -6.915 1.00 0.00 O ATOM 0 H SER A 36 6.577 -3.077 -6.234 1.00 0.00 H new ATOM 0 HA SER A 36 8.028 -1.256 -4.399 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.723 -0.630 -7.090 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.445 0.561 -6.027 1.00 0.00 H new ATOM 0 HG SER A 36 8.911 -0.143 -7.681 1.00 0.00 H new ATOM 538 N VAL A 37 6.033 -0.281 -3.356 1.00 0.00 N ATOM 539 CA VAL A 37 4.880 0.179 -2.568 1.00 0.00 C ATOM 540 C VAL A 37 5.057 1.609 -2.060 1.00 0.00 C ATOM 541 O VAL A 37 6.162 2.150 -2.053 1.00 0.00 O ATOM 542 CB VAL A 37 4.664 -0.715 -1.323 1.00 0.00 C ATOM 543 CG1 VAL A 37 5.869 -0.635 -0.402 1.00 0.00 C ATOM 544 CG2 VAL A 37 3.406 -0.321 -0.562 1.00 0.00 C ATOM 0 H VAL A 37 6.932 0.017 -2.977 1.00 0.00 H new ATOM 0 HA VAL A 37 4.026 0.128 -3.243 1.00 0.00 H new ATOM 0 HB VAL A 37 4.541 -1.740 -1.671 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.704 -1.268 0.469 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.757 -0.975 -0.935 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.012 0.396 -0.079 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.287 -0.970 0.305 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.490 0.714 -0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.539 -0.424 -1.214 1.00 0.00 H new ATOM 554 N SER A 38 3.958 2.187 -1.582 1.00 0.00 N ATOM 555 CA SER A 38 3.978 3.517 -1.001 1.00 0.00 C ATOM 556 C SER A 38 3.398 3.459 0.421 1.00 0.00 C ATOM 557 O SER A 38 2.270 3.013 0.618 1.00 0.00 O ATOM 558 CB SER A 38 3.172 4.489 -1.862 1.00 0.00 C ATOM 559 OG SER A 38 3.922 4.916 -2.988 1.00 0.00 O ATOM 0 H SER A 38 3.038 1.747 -1.588 1.00 0.00 H new ATOM 0 HA SER A 38 5.007 3.873 -0.958 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.252 4.008 -2.195 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.882 5.354 -1.265 1.00 0.00 H new ATOM 0 HG SER A 38 3.644 5.821 -3.242 1.00 0.00 H new ATOM 565 N ALA A 39 4.173 3.906 1.408 1.00 0.00 N ATOM 566 CA ALA A 39 3.731 3.900 2.799 1.00 0.00 C ATOM 567 C ALA A 39 2.967 5.175 3.122 1.00 0.00 C ATOM 568 O ALA A 39 3.152 6.200 2.466 1.00 0.00 O ATOM 569 CB ALA A 39 4.922 3.740 3.732 1.00 0.00 C ATOM 0 H ALA A 39 5.113 4.278 1.268 1.00 0.00 H new ATOM 0 HA ALA A 39 3.061 3.053 2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.577 3.737 4.766 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.429 2.800 3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.615 4.568 3.583 1.00 0.00 H new ATOM 575 N GLN A 40 2.090 5.103 4.118 1.00 0.00 N ATOM 576 CA GLN A 40 1.273 6.248 4.503 1.00 0.00 C ATOM 577 C GLN A 40 0.162 6.449 3.484 1.00 0.00 C ATOM 578 O GLN A 40 -0.555 7.448 3.513 1.00 0.00 O ATOM 579 CB GLN A 40 2.121 7.518 4.625 1.00 0.00 C ATOM 580 CG GLN A 40 3.443 7.300 5.344 1.00 0.00 C ATOM 581 CD GLN A 40 3.937 8.549 6.048 1.00 0.00 C ATOM 582 OE1 GLN A 40 3.865 8.654 7.273 1.00 0.00 O ATOM 583 NE2 GLN A 40 4.440 9.505 5.276 1.00 0.00 N ATOM 0 H GLN A 40 1.927 4.263 4.673 1.00 0.00 H new ATOM 0 HA GLN A 40 0.835 6.047 5.480 1.00 0.00 H new ATOM 0 HB2 GLN A 40 2.320 7.909 3.627 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.548 8.278 5.157 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.328 6.498 6.073 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.194 6.972 4.625 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.480 9.376 4.265 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.786 10.369 5.694 1.00 0.00 H new ATOM 592 N GLU A 41 0.022 5.474 2.590 1.00 0.00 N ATOM 593 CA GLU A 41 -1.002 5.517 1.568 1.00 0.00 C ATOM 594 C GLU A 41 -2.351 5.134 2.169 1.00 0.00 C ATOM 595 O GLU A 41 -3.395 5.467 1.611 1.00 0.00 O ATOM 596 CB GLU A 41 -0.628 4.587 0.410 1.00 0.00 C ATOM 597 CG GLU A 41 0.003 5.302 -0.782 1.00 0.00 C ATOM 598 CD GLU A 41 0.901 6.458 -0.380 1.00 0.00 C ATOM 599 OE1 GLU A 41 1.515 6.382 0.703 1.00 0.00 O ATOM 600 OE2 GLU A 41 0.988 7.437 -1.149 1.00 0.00 O ATOM 0 H GLU A 41 0.612 4.643 2.559 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.079 6.531 1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.066 3.830 0.775 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.523 4.064 0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.583 4.584 -1.362 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.787 5.674 -1.434 1.00 0.00 H new ATOM 607 N LYS A 42 -2.315 4.427 3.313 1.00 0.00 N ATOM 608 CA LYS A 42 -3.538 3.990 4.007 1.00 0.00 C ATOM 609 C LYS A 42 -4.724 4.940 3.779 1.00 0.00 C ATOM 610 O LYS A 42 -5.868 4.498 3.678 1.00 0.00 O ATOM 611 CB LYS A 42 -3.268 3.857 5.508 1.00 0.00 C ATOM 612 CG LYS A 42 -2.596 5.076 6.120 1.00 0.00 C ATOM 613 CD LYS A 42 -3.219 5.445 7.458 1.00 0.00 C ATOM 614 CE LYS A 42 -4.425 6.353 7.281 1.00 0.00 C ATOM 615 NZ LYS A 42 -5.558 5.951 8.160 1.00 0.00 N ATOM 0 H LYS A 42 -1.451 4.146 3.776 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.813 3.023 3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -4.212 3.677 6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.640 2.983 5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.533 4.877 6.255 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.677 5.920 5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.519 4.538 7.983 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.476 5.943 8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.141 7.381 7.503 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.747 6.329 6.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.360 6.595 8.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.847 4.979 7.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.259 5.998 9.155 1.00 0.00 H new ATOM 629 N GLN A 43 -4.448 6.241 3.703 1.00 0.00 N ATOM 630 CA GLN A 43 -5.495 7.241 3.493 1.00 0.00 C ATOM 631 C GLN A 43 -6.320 6.948 2.235 1.00 0.00 C ATOM 632 O GLN A 43 -7.546 6.846 2.298 1.00 0.00 O ATOM 633 CB GLN A 43 -4.874 8.638 3.395 1.00 0.00 C ATOM 634 CG GLN A 43 -5.298 9.571 4.519 1.00 0.00 C ATOM 635 CD GLN A 43 -4.123 10.076 5.334 1.00 0.00 C ATOM 636 OE1 GLN A 43 -4.068 9.888 6.549 1.00 0.00 O ATOM 637 NE2 GLN A 43 -3.176 10.725 4.667 1.00 0.00 N ATOM 0 H GLN A 43 -3.508 6.628 3.784 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.168 7.198 4.349 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.788 8.545 3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.151 9.084 2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.835 10.421 4.097 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.993 9.049 5.176 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.262 10.858 3.659 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.362 11.090 5.162 1.00 0.00 H new ATOM 646 N THR A 44 -5.644 6.815 1.096 1.00 0.00 N ATOM 647 CA THR A 44 -6.300 6.537 -0.171 1.00 0.00 C ATOM 648 C THR A 44 -7.035 5.194 -0.156 1.00 0.00 C ATOM 649 O THR A 44 -8.121 5.092 -0.707 1.00 0.00 O ATOM 650 CB THR A 44 -5.348 6.674 -1.356 1.00 0.00 C ATOM 651 OG1 THR A 44 -4.090 7.161 -0.928 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.859 7.623 -2.420 1.00 0.00 C ATOM 0 H THR A 44 -4.629 6.897 1.030 1.00 0.00 H new ATOM 0 HA THR A 44 -7.064 7.303 -0.306 1.00 0.00 H new ATOM 0 HB THR A 44 -5.266 5.674 -1.783 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.623 6.462 -0.424 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.138 7.678 -3.236 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.813 7.261 -2.803 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.994 8.615 -1.988 1.00 0.00 H new ATOM 660 N LEU A 45 -6.438 4.144 0.424 1.00 0.00 N ATOM 661 CA LEU A 45 -7.077 2.821 0.433 1.00 0.00 C ATOM 662 C LEU A 45 -8.537 2.970 0.806 1.00 0.00 C ATOM 663 O LEU A 45 -9.417 2.495 0.088 1.00 0.00 O ATOM 664 CB LEU A 45 -6.378 1.899 1.429 1.00 0.00 C ATOM 665 CG LEU A 45 -6.637 0.406 1.227 1.00 0.00 C ATOM 666 CD1 LEU A 45 -8.102 0.080 1.475 1.00 0.00 C ATOM 667 CD2 LEU A 45 -6.225 -0.018 -0.175 1.00 0.00 C ATOM 0 H LEU A 45 -5.529 4.182 0.886 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.997 2.381 -0.561 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.304 2.076 1.372 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.693 2.173 2.436 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.036 -0.150 1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.267 -0.987 1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.367 0.349 2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.723 0.644 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.415 -1.084 -0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.801 0.545 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.163 0.181 -0.318 1.00 0.00 H new ATOM 679 N ILE A 46 -8.799 3.700 1.878 1.00 0.00 N ATOM 680 CA ILE A 46 -10.167 3.986 2.265 1.00 0.00 C ATOM 681 C ILE A 46 -10.890 4.507 1.028 1.00 0.00 C ATOM 682 O ILE A 46 -11.993 4.076 0.692 1.00 0.00 O ATOM 683 CB ILE A 46 -10.243 5.033 3.393 1.00 0.00 C ATOM 684 CG1 ILE A 46 -9.397 4.594 4.589 1.00 0.00 C ATOM 685 CG2 ILE A 46 -11.688 5.256 3.813 1.00 0.00 C ATOM 686 CD1 ILE A 46 -9.775 3.232 5.130 1.00 0.00 C ATOM 0 H ILE A 46 -8.088 4.101 2.490 1.00 0.00 H new ATOM 0 HA ILE A 46 -10.630 3.076 2.647 1.00 0.00 H new ATOM 0 HB ILE A 46 -9.844 5.975 3.018 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -8.347 4.581 4.296 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -9.497 5.332 5.385 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.725 5.998 4.610 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.264 5.612 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.112 4.318 4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.134 2.986 5.976 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -10.815 3.245 5.455 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -9.648 2.482 4.349 1.00 0.00 H new ATOM 698 N ASP A 47 -10.218 5.442 0.353 1.00 0.00 N ATOM 699 CA ASP A 47 -10.724 6.057 -0.866 1.00 0.00 C ATOM 700 C ASP A 47 -11.199 5.006 -1.871 1.00 0.00 C ATOM 701 O ASP A 47 -12.318 5.084 -2.378 1.00 0.00 O ATOM 702 CB ASP A 47 -9.653 6.942 -1.509 1.00 0.00 C ATOM 703 CG ASP A 47 -10.242 8.165 -2.184 1.00 0.00 C ATOM 704 OD1 ASP A 47 -10.820 8.017 -3.281 1.00 0.00 O ATOM 705 OD2 ASP A 47 -10.127 9.271 -1.615 1.00 0.00 O ATOM 0 H ASP A 47 -9.304 5.792 0.641 1.00 0.00 H new ATOM 0 HA ASP A 47 -11.579 6.674 -0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.942 7.259 -0.746 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.096 6.359 -2.242 1.00 0.00 H new ATOM 710 N HIS A 48 -10.345 4.020 -2.151 1.00 0.00 N ATOM 711 CA HIS A 48 -10.682 2.952 -3.088 1.00 0.00 C ATOM 712 C HIS A 48 -12.045 2.367 -2.741 1.00 0.00 C ATOM 713 O HIS A 48 -12.913 2.222 -3.601 1.00 0.00 O ATOM 714 CB HIS A 48 -9.630 1.835 -3.044 1.00 0.00 C ATOM 715 CG HIS A 48 -8.312 2.179 -3.679 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.324 2.892 -3.027 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.794 1.856 -4.893 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.263 2.986 -3.812 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.527 2.373 -4.944 1.00 0.00 N ATOM 0 H HIS A 48 -9.415 3.941 -1.741 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.706 3.377 -4.091 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.455 1.562 -2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.036 0.954 -3.540 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.289 1.296 -5.672 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.337 3.483 -3.564 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -5.889 2.295 -5.736 1.00 0.00 H new ATOM 728 N LEU A 49 -12.219 2.035 -1.465 1.00 0.00 N ATOM 729 CA LEU A 49 -13.468 1.465 -0.983 1.00 0.00 C ATOM 730 C LEU A 49 -14.644 2.392 -1.278 1.00 0.00 C ATOM 731 O LEU A 49 -15.489 2.091 -2.121 1.00 0.00 O ATOM 732 CB LEU A 49 -13.381 1.188 0.520 1.00 0.00 C ATOM 733 CG LEU A 49 -13.527 -0.283 0.917 1.00 0.00 C ATOM 734 CD1 LEU A 49 -14.895 -0.811 0.515 1.00 0.00 C ATOM 735 CD2 LEU A 49 -12.425 -1.118 0.281 1.00 0.00 C ATOM 0 H LEU A 49 -11.506 2.153 -0.745 1.00 0.00 H new ATOM 0 HA LEU A 49 -13.634 0.525 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.422 1.554 0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -14.156 1.764 1.026 1.00 0.00 H new ATOM 0 HG LEU A 49 -13.435 -0.358 2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.981 -1.858 0.805 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -15.670 -0.231 1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -15.016 -0.723 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.544 -2.161 0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -12.487 -1.036 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -11.454 -0.755 0.617 1.00 0.00 H new ATOM 747 N ASN A 50 -14.689 3.522 -0.579 1.00 0.00 N ATOM 748 CA ASN A 50 -15.761 4.493 -0.767 1.00 0.00 C ATOM 749 C ASN A 50 -15.664 5.150 -2.140 1.00 0.00 C ATOM 750 O ASN A 50 -16.266 4.614 -3.095 1.00 0.00 O ATOM 751 CB ASN A 50 -15.706 5.560 0.329 1.00 0.00 C ATOM 752 CG ASN A 50 -16.697 5.293 1.445 1.00 0.00 C ATOM 753 OD1 ASN A 50 -17.831 4.885 1.198 1.00 0.00 O ATOM 754 ND2 ASN A 50 -16.272 5.525 2.682 1.00 0.00 N ATOM 755 OXT ASN A 50 -14.990 6.195 -2.250 1.00 0.00 O ATOM 0 H ASN A 50 -13.997 3.787 0.122 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.713 3.966 -0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.699 5.600 0.743 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.910 6.537 -0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.895 5.365 3.474 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.323 5.863 2.840 1.00 0.00 H new