USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 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 44 THR OG1 : rot 85:sc= -3.52! USER MOD Set 1.2: A 48 HIS : no HD1:sc= -19! C(o=-22!,f=-28!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -17:sc= 0.12! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.057 USER MOD Single : A 14 GLN : amide:sc=-0.00679 X(o=-0.0068,f=0) USER MOD Single : A 15 THR OG1 : rot -30:sc= 0.866 USER MOD Single : A 16 SER OG : rot -150:sc= -0.688 USER MOD Single : A 22 GLN : amide:sc= -0.0749 K(o=-0.075,f=-0.89) USER MOD Single : A 23 GLN : amide:sc= -0.527 K(o=-0.53,f=-3.2!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 130:sc= -0.427 USER MOD Single : A 36 SER OG : rot 68:sc= 0.00232 USER MOD Single : A 38 SER OG : rot 56:sc= -0.237 USER MOD Single : A 40 GLN : amide:sc= -0.305 K(o=-0.3,f=-1.9!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -0.683 X(o=-0.68,f=-0.49) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 9.149 7.991 2.233 1.00 0.00 N ATOM 2 CA THR A 2 7.760 8.026 1.702 1.00 0.00 C ATOM 3 C THR A 2 7.504 6.868 0.742 1.00 0.00 C ATOM 4 O THR A 2 6.366 6.429 0.575 1.00 0.00 O ATOM 5 CB THR A 2 7.543 9.362 0.989 1.00 0.00 C ATOM 6 OG1 THR A 2 6.204 9.480 0.544 1.00 0.00 O ATOM 7 CG2 THR A 2 8.444 9.556 -0.211 1.00 0.00 C ATOM 0 HA THR A 2 7.059 7.924 2.531 1.00 0.00 H new ATOM 0 HB THR A 2 7.783 10.125 1.729 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.084 10.341 0.092 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.237 10.523 -0.669 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.486 9.520 0.107 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.259 8.764 -0.937 1.00 0.00 H new ATOM 17 N ASP A 3 8.569 6.376 0.114 1.00 0.00 N ATOM 18 CA ASP A 3 8.455 5.268 -0.829 1.00 0.00 C ATOM 19 C ASP A 3 9.397 4.131 -0.448 1.00 0.00 C ATOM 20 O ASP A 3 10.579 4.353 -0.185 1.00 0.00 O ATOM 21 CB ASP A 3 8.762 5.747 -2.249 1.00 0.00 C ATOM 22 CG ASP A 3 7.542 6.321 -2.941 1.00 0.00 C ATOM 23 OD1 ASP A 3 6.477 5.671 -2.904 1.00 0.00 O ATOM 24 OD2 ASP A 3 7.652 7.423 -3.520 1.00 0.00 O ATOM 0 H ASP A 3 9.518 6.726 0.241 1.00 0.00 H new ATOM 0 HA ASP A 3 7.431 4.895 -0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.546 6.504 -2.213 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.150 4.914 -2.835 1.00 0.00 H new ATOM 29 N VAL A 4 8.868 2.912 -0.429 1.00 0.00 N ATOM 30 CA VAL A 4 9.661 1.738 -0.090 1.00 0.00 C ATOM 31 C VAL A 4 9.216 0.556 -0.933 1.00 0.00 C ATOM 32 O VAL A 4 8.261 0.665 -1.703 1.00 0.00 O ATOM 33 CB VAL A 4 9.549 1.373 1.406 1.00 0.00 C ATOM 34 CG1 VAL A 4 10.833 0.719 1.893 1.00 0.00 C ATOM 35 CG2 VAL A 4 9.223 2.601 2.245 1.00 0.00 C ATOM 0 H VAL A 4 7.891 2.712 -0.645 1.00 0.00 H new ATOM 0 HA VAL A 4 10.704 1.977 -0.298 1.00 0.00 H new ATOM 0 HB VAL A 4 8.732 0.660 1.520 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.736 0.469 2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.018 -0.190 1.320 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.666 1.409 1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.150 2.316 3.294 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.012 3.344 2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.274 3.024 1.917 1.00 0.00 H new ATOM 45 N THR A 5 9.904 -0.569 -0.805 1.00 0.00 N ATOM 46 CA THR A 5 9.550 -1.747 -1.581 1.00 0.00 C ATOM 47 C THR A 5 8.463 -2.559 -0.886 1.00 0.00 C ATOM 48 O THR A 5 8.599 -2.959 0.270 1.00 0.00 O ATOM 49 CB THR A 5 10.777 -2.619 -1.859 1.00 0.00 C ATOM 50 OG1 THR A 5 10.924 -3.620 -0.868 1.00 0.00 O ATOM 51 CG2 THR A 5 12.075 -1.840 -1.920 1.00 0.00 C ATOM 0 H THR A 5 10.700 -0.690 -0.179 1.00 0.00 H new ATOM 0 HA THR A 5 9.157 -1.401 -2.537 1.00 0.00 H new ATOM 0 HB THR A 5 10.592 -3.058 -2.839 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.387 -3.384 -0.083 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.900 -2.523 -2.120 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.017 -1.098 -2.716 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.243 -1.338 -0.967 1.00 0.00 H new ATOM 59 N ILE A 6 7.387 -2.787 -1.621 1.00 0.00 N ATOM 60 CA ILE A 6 6.245 -3.541 -1.132 1.00 0.00 C ATOM 61 C ILE A 6 6.629 -4.928 -0.665 1.00 0.00 C ATOM 62 O ILE A 6 7.637 -5.492 -1.109 1.00 0.00 O ATOM 63 CB ILE A 6 5.127 -3.675 -2.187 1.00 0.00 C ATOM 64 CG1 ILE A 6 3.841 -4.160 -1.514 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.533 -4.617 -3.312 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.439 -3.347 -0.296 1.00 0.00 C ATOM 0 H ILE A 6 7.281 -2.452 -2.579 1.00 0.00 H new ATOM 0 HA ILE A 6 5.870 -2.965 -0.286 1.00 0.00 H new ATOM 0 HB ILE A 6 4.953 -2.695 -2.631 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.029 -4.132 -2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.968 -5.201 -1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.722 -4.688 -4.037 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.427 -4.233 -3.803 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.741 -5.605 -2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.519 -3.752 0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.231 -3.395 0.451 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.278 -2.309 -0.588 1.00 0.00 H new ATOM 78 N LYS A 7 5.794 -5.452 0.235 1.00 0.00 N ATOM 79 CA LYS A 7 5.978 -6.776 0.839 1.00 0.00 C ATOM 80 C LYS A 7 6.680 -6.607 2.172 1.00 0.00 C ATOM 81 O LYS A 7 6.053 -6.723 3.224 1.00 0.00 O ATOM 82 CB LYS A 7 6.756 -7.731 -0.069 1.00 0.00 C ATOM 83 CG LYS A 7 6.365 -9.190 0.105 1.00 0.00 C ATOM 84 CD LYS A 7 6.994 -9.797 1.349 1.00 0.00 C ATOM 85 CE LYS A 7 8.424 -10.241 1.091 1.00 0.00 C ATOM 86 NZ LYS A 7 9.041 -10.860 2.296 1.00 0.00 N ATOM 0 H LYS A 7 4.962 -4.965 0.569 1.00 0.00 H new ATOM 0 HA LYS A 7 4.997 -7.228 0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.596 -7.442 -1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.822 -7.623 0.132 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.280 -9.271 0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.675 -9.757 -0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.979 -9.067 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.401 -10.650 1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.439 -10.956 0.268 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.019 -9.383 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.016 -11.149 2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.051 -10.170 3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.488 -11.694 2.579 1.00 0.00 H new ATOM 100 N THR A 8 7.968 -6.261 2.139 1.00 0.00 N ATOM 101 CA THR A 8 8.688 -6.004 3.378 1.00 0.00 C ATOM 102 C THR A 8 7.907 -4.928 4.114 1.00 0.00 C ATOM 103 O THR A 8 7.640 -5.022 5.312 1.00 0.00 O ATOM 104 CB THR A 8 10.119 -5.540 3.098 1.00 0.00 C ATOM 105 OG1 THR A 8 10.596 -6.091 1.883 1.00 0.00 O ATOM 106 CG2 THR A 8 11.095 -5.921 4.190 1.00 0.00 C ATOM 0 H THR A 8 8.520 -6.155 1.288 1.00 0.00 H new ATOM 0 HA THR A 8 8.768 -6.912 3.976 1.00 0.00 H new ATOM 0 HB THR A 8 10.066 -4.453 3.044 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.512 -5.781 1.721 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.091 -5.562 3.929 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.782 -5.470 5.132 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.116 -7.006 4.297 1.00 0.00 H new ATOM 114 N LEU A 9 7.483 -3.937 3.332 1.00 0.00 N ATOM 115 CA LEU A 9 6.654 -2.851 3.818 1.00 0.00 C ATOM 116 C LEU A 9 5.261 -3.395 4.106 1.00 0.00 C ATOM 117 O LEU A 9 4.681 -3.131 5.159 1.00 0.00 O ATOM 118 CB LEU A 9 6.585 -1.711 2.800 1.00 0.00 C ATOM 119 CG LEU A 9 6.597 -0.308 3.412 1.00 0.00 C ATOM 120 CD1 LEU A 9 7.898 -0.063 4.160 1.00 0.00 C ATOM 121 CD2 LEU A 9 6.394 0.746 2.335 1.00 0.00 C ATOM 0 H LEU A 9 7.709 -3.870 2.340 1.00 0.00 H new ATOM 0 HA LEU A 9 7.090 -2.445 4.731 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.428 -1.802 2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.678 -1.826 2.206 1.00 0.00 H new ATOM 0 HG LEU A 9 5.773 -0.236 4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.888 0.939 4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.003 -0.798 4.958 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.737 -0.155 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.405 1.737 2.789 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.196 0.674 1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.435 0.583 1.843 1.00 0.00 H new ATOM 133 N ALA A 10 4.730 -4.167 3.147 1.00 0.00 N ATOM 134 CA ALA A 10 3.402 -4.760 3.279 1.00 0.00 C ATOM 135 C ALA A 10 3.261 -5.398 4.653 1.00 0.00 C ATOM 136 O ALA A 10 2.308 -5.133 5.384 1.00 0.00 O ATOM 137 CB ALA A 10 3.176 -5.805 2.201 1.00 0.00 C ATOM 0 H ALA A 10 5.205 -4.392 2.273 1.00 0.00 H new ATOM 0 HA ALA A 10 2.655 -3.975 3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.181 -6.236 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.259 -5.339 1.219 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.925 -6.591 2.294 1.00 0.00 H new ATOM 143 N ALA A 11 4.252 -6.205 5.007 1.00 0.00 N ATOM 144 CA ALA A 11 4.287 -6.849 6.307 1.00 0.00 C ATOM 145 C ALA A 11 4.325 -5.781 7.387 1.00 0.00 C ATOM 146 O ALA A 11 3.553 -5.825 8.346 1.00 0.00 O ATOM 147 CB ALA A 11 5.492 -7.772 6.417 1.00 0.00 C ATOM 0 H ALA A 11 5.045 -6.428 4.406 1.00 0.00 H new ATOM 0 HA ALA A 11 3.392 -7.459 6.434 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.500 -8.245 7.399 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.434 -8.539 5.645 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.407 -7.194 6.286 1.00 0.00 H new ATOM 153 N GLU A 12 5.230 -4.812 7.208 1.00 0.00 N ATOM 154 CA GLU A 12 5.385 -3.701 8.146 1.00 0.00 C ATOM 155 C GLU A 12 4.038 -3.306 8.738 1.00 0.00 C ATOM 156 O GLU A 12 3.760 -3.606 9.899 1.00 0.00 O ATOM 157 CB GLU A 12 6.030 -2.500 7.453 1.00 0.00 C ATOM 158 CG GLU A 12 7.024 -1.755 8.327 1.00 0.00 C ATOM 159 CD GLU A 12 7.411 -0.406 7.754 1.00 0.00 C ATOM 160 OE1 GLU A 12 6.703 0.584 8.036 1.00 0.00 O ATOM 161 OE2 GLU A 12 8.419 -0.340 7.019 1.00 0.00 O ATOM 0 H GLU A 12 5.870 -4.778 6.414 1.00 0.00 H new ATOM 0 HA GLU A 12 6.037 -4.028 8.956 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.537 -2.841 6.550 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.248 -1.810 7.138 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.595 -1.614 9.319 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.920 -2.363 8.451 1.00 0.00 H new ATOM 168 N ARG A 13 3.181 -2.666 7.939 1.00 0.00 N ATOM 169 CA ARG A 13 1.870 -2.296 8.431 1.00 0.00 C ATOM 170 C ARG A 13 1.024 -3.539 8.599 1.00 0.00 C ATOM 171 O ARG A 13 0.390 -3.756 9.633 1.00 0.00 O ATOM 172 CB ARG A 13 1.195 -1.296 7.500 1.00 0.00 C ATOM 173 CG ARG A 13 1.785 0.104 7.589 1.00 0.00 C ATOM 174 CD ARG A 13 1.608 0.700 8.978 1.00 0.00 C ATOM 175 NE ARG A 13 0.556 1.713 9.013 1.00 0.00 N ATOM 176 CZ ARG A 13 0.440 2.626 9.975 1.00 0.00 C ATOM 177 NH1 ARG A 13 1.312 2.663 10.976 1.00 0.00 N ATOM 178 NH2 ARG A 13 -0.551 3.505 9.937 1.00 0.00 N ATOM 0 H ARG A 13 3.372 -2.402 6.972 1.00 0.00 H new ATOM 0 HA ARG A 13 1.982 -1.810 9.400 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.278 -1.653 6.473 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.132 -1.250 7.737 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.846 0.069 7.340 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.306 0.749 6.852 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.369 -0.095 9.685 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.549 1.144 9.304 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.129 1.721 8.257 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.077 1.989 11.011 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.217 3.365 11.710 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.224 3.482 9.171 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.641 4.205 10.674 1.00 0.00 H new ATOM 192 N GLN A 14 1.033 -4.346 7.558 1.00 0.00 N ATOM 193 CA GLN A 14 0.285 -5.603 7.515 1.00 0.00 C ATOM 194 C GLN A 14 -1.173 -5.345 7.162 1.00 0.00 C ATOM 195 O GLN A 14 -1.715 -5.944 6.233 1.00 0.00 O ATOM 196 CB GLN A 14 0.378 -6.342 8.853 1.00 0.00 C ATOM 197 CG GLN A 14 0.300 -7.854 8.719 1.00 0.00 C ATOM 198 CD GLN A 14 -0.295 -8.518 9.945 1.00 0.00 C ATOM 199 OE1 GLN A 14 0.400 -9.205 10.693 1.00 0.00 O ATOM 200 NE2 GLN A 14 -1.590 -8.315 10.156 1.00 0.00 N ATOM 0 H GLN A 14 1.561 -4.154 6.707 1.00 0.00 H new ATOM 0 HA GLN A 14 0.729 -6.231 6.743 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.316 -6.077 9.341 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.427 -6.001 9.504 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.301 -8.107 7.846 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.300 -8.252 8.544 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.128 -7.738 9.509 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.047 -8.736 10.965 1.00 0.00 H new ATOM 209 N THR A 15 -1.796 -4.445 7.906 1.00 0.00 N ATOM 210 CA THR A 15 -3.189 -4.094 7.675 1.00 0.00 C ATOM 211 C THR A 15 -3.302 -2.716 7.025 1.00 0.00 C ATOM 212 O THR A 15 -4.393 -2.153 6.940 1.00 0.00 O ATOM 213 CB THR A 15 -3.968 -4.116 8.991 1.00 0.00 C ATOM 214 OG1 THR A 15 -5.344 -3.872 8.763 1.00 0.00 O ATOM 215 CG2 THR A 15 -3.479 -3.091 9.992 1.00 0.00 C ATOM 0 H THR A 15 -1.358 -3.942 8.678 1.00 0.00 H new ATOM 0 HA THR A 15 -3.616 -4.832 6.997 1.00 0.00 H new ATOM 0 HB THR A 15 -3.807 -5.111 9.406 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.448 -3.297 7.977 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.074 -3.160 10.903 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.432 -3.282 10.227 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.579 -2.092 9.568 1.00 0.00 H new ATOM 223 N SER A 16 -2.172 -2.174 6.567 1.00 0.00 N ATOM 224 CA SER A 16 -2.171 -0.865 5.929 1.00 0.00 C ATOM 225 C SER A 16 -1.437 -0.893 4.584 1.00 0.00 C ATOM 226 O SER A 16 -2.065 -1.122 3.550 1.00 0.00 O ATOM 227 CB SER A 16 -1.572 0.192 6.861 1.00 0.00 C ATOM 228 OG SER A 16 -1.754 -0.165 8.220 1.00 0.00 O ATOM 0 H SER A 16 -1.256 -2.619 6.627 1.00 0.00 H new ATOM 0 HA SER A 16 -3.207 -0.595 5.727 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.509 0.306 6.651 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.040 1.158 6.669 1.00 0.00 H new ATOM 0 HG SER A 16 -1.823 0.647 8.765 1.00 0.00 H new ATOM 234 N VAL A 17 -0.127 -0.619 4.573 1.00 0.00 N ATOM 235 CA VAL A 17 0.608 -0.580 3.331 1.00 0.00 C ATOM 236 C VAL A 17 0.397 -1.805 2.429 1.00 0.00 C ATOM 237 O VAL A 17 0.107 -1.616 1.263 1.00 0.00 O ATOM 238 CB VAL A 17 2.098 -0.266 3.540 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.726 -1.206 4.553 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.856 -0.304 2.217 1.00 0.00 C ATOM 0 H VAL A 17 0.429 -0.425 5.406 1.00 0.00 H new ATOM 0 HA VAL A 17 0.174 0.255 2.781 1.00 0.00 H new ATOM 0 HB VAL A 17 2.168 0.745 3.941 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.780 -0.956 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.214 -1.104 5.510 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.636 -2.234 4.201 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.908 -0.078 2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.767 -1.296 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.436 0.436 1.535 1.00 0.00 H new ATOM 250 N GLU A 18 0.512 -3.046 2.893 1.00 0.00 N ATOM 251 CA GLU A 18 0.279 -4.178 1.975 1.00 0.00 C ATOM 252 C GLU A 18 -1.033 -3.974 1.205 1.00 0.00 C ATOM 253 O GLU A 18 -1.092 -4.051 -0.029 1.00 0.00 O ATOM 254 CB GLU A 18 0.229 -5.500 2.747 1.00 0.00 C ATOM 255 CG GLU A 18 0.258 -6.730 1.852 1.00 0.00 C ATOM 256 CD GLU A 18 -0.951 -7.625 2.048 1.00 0.00 C ATOM 257 OE1 GLU A 18 -1.041 -8.277 3.110 1.00 0.00 O ATOM 258 OE2 GLU A 18 -1.805 -7.674 1.139 1.00 0.00 O ATOM 0 H GLU A 18 0.753 -3.297 3.852 1.00 0.00 H new ATOM 0 HA GLU A 18 1.107 -4.220 1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.074 -5.542 3.435 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.677 -5.523 3.353 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.306 -6.415 0.810 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.164 -7.301 2.055 1.00 0.00 H new ATOM 265 N ARG A 19 -2.075 -3.670 1.946 1.00 0.00 N ATOM 266 CA ARG A 19 -3.376 -3.400 1.366 1.00 0.00 C ATOM 267 C ARG A 19 -3.295 -2.210 0.425 1.00 0.00 C ATOM 268 O ARG A 19 -3.855 -2.204 -0.677 1.00 0.00 O ATOM 269 CB ARG A 19 -4.412 -3.141 2.462 1.00 0.00 C ATOM 270 CG ARG A 19 -4.343 -4.132 3.611 1.00 0.00 C ATOM 271 CD ARG A 19 -5.723 -4.425 4.179 1.00 0.00 C ATOM 272 NE ARG A 19 -5.768 -5.707 4.877 1.00 0.00 N ATOM 273 CZ ARG A 19 -6.896 -6.315 5.240 1.00 0.00 C ATOM 274 NH1 ARG A 19 -8.072 -5.761 4.970 1.00 0.00 N ATOM 275 NH2 ARG A 19 -6.847 -7.478 5.873 1.00 0.00 N ATOM 0 H ARG A 19 -2.047 -3.603 2.963 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.689 -4.276 0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.270 -2.134 2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.409 -3.175 2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.886 -5.060 3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.702 -3.734 4.398 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.009 -3.628 4.866 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.454 -4.427 3.371 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.884 -6.164 5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.114 -4.866 4.483 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.933 -6.230 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.946 -7.907 6.082 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.711 -7.944 6.151 1.00 0.00 H new ATOM 289 N LEU A 20 -2.619 -1.192 0.919 1.00 0.00 N ATOM 290 CA LEU A 20 -2.460 0.067 0.200 1.00 0.00 C ATOM 291 C LEU A 20 -1.863 -0.134 -1.184 1.00 0.00 C ATOM 292 O LEU A 20 -2.382 0.387 -2.166 1.00 0.00 O ATOM 293 CB LEU A 20 -1.657 1.084 1.041 1.00 0.00 C ATOM 294 CG LEU A 20 -0.130 1.154 0.847 1.00 0.00 C ATOM 295 CD1 LEU A 20 0.238 1.623 -0.558 1.00 0.00 C ATOM 296 CD2 LEU A 20 0.460 2.096 1.883 1.00 0.00 C ATOM 0 H LEU A 20 -2.162 -1.209 1.831 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.455 0.484 0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.063 2.075 0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.848 0.869 2.092 1.00 0.00 H new ATOM 0 HG LEU A 20 0.281 0.152 0.975 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.323 1.660 -0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.170 0.928 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.176 2.617 -0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.541 2.150 1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.029 3.089 1.759 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.234 1.725 2.883 1.00 0.00 H new ATOM 308 N VAL A 21 -0.780 -0.880 -1.259 1.00 0.00 N ATOM 309 CA VAL A 21 -0.115 -1.138 -2.509 1.00 0.00 C ATOM 310 C VAL A 21 -1.067 -1.723 -3.532 1.00 0.00 C ATOM 311 O VAL A 21 -1.092 -1.271 -4.673 1.00 0.00 O ATOM 312 CB VAL A 21 1.096 -2.063 -2.328 1.00 0.00 C ATOM 313 CG1 VAL A 21 0.697 -3.360 -1.652 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.765 -2.310 -3.663 1.00 0.00 C ATOM 0 H VAL A 21 -0.340 -1.322 -0.452 1.00 0.00 H new ATOM 0 HA VAL A 21 0.243 -0.177 -2.878 1.00 0.00 H new ATOM 0 HB VAL A 21 1.817 -1.572 -1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.575 -3.995 -1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.274 -3.144 -0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.046 -3.874 -2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.623 -2.967 -3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.055 -2.779 -4.344 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.099 -1.362 -4.084 1.00 0.00 H new ATOM 324 N GLN A 22 -1.840 -2.731 -3.155 1.00 0.00 N ATOM 325 CA GLN A 22 -2.767 -3.342 -4.108 1.00 0.00 C ATOM 326 C GLN A 22 -3.693 -2.317 -4.750 1.00 0.00 C ATOM 327 O GLN A 22 -3.583 -2.017 -5.952 1.00 0.00 O ATOM 328 CB GLN A 22 -3.583 -4.446 -3.434 1.00 0.00 C ATOM 329 CG GLN A 22 -2.747 -5.389 -2.584 1.00 0.00 C ATOM 330 CD GLN A 22 -3.467 -6.686 -2.271 1.00 0.00 C ATOM 331 OE1 GLN A 22 -4.158 -7.246 -3.122 1.00 0.00 O ATOM 332 NE2 GLN A 22 -3.307 -7.170 -1.045 1.00 0.00 N ATOM 0 H GLN A 22 -1.849 -3.138 -2.220 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.164 -3.779 -4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.349 -3.989 -2.808 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.100 -5.023 -4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.815 -5.611 -3.104 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.480 -4.892 -1.651 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.725 -6.672 -0.372 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.766 -8.040 -0.776 1.00 0.00 H new ATOM 341 N GLN A 23 -4.607 -1.780 -3.963 1.00 0.00 N ATOM 342 CA GLN A 23 -5.545 -0.799 -4.485 1.00 0.00 C ATOM 343 C GLN A 23 -4.808 0.296 -5.251 1.00 0.00 C ATOM 344 O GLN A 23 -5.175 0.640 -6.374 1.00 0.00 O ATOM 345 CB GLN A 23 -6.368 -0.193 -3.348 1.00 0.00 C ATOM 346 CG GLN A 23 -7.805 -0.689 -3.309 1.00 0.00 C ATOM 347 CD GLN A 23 -7.897 -2.197 -3.180 1.00 0.00 C ATOM 348 OE1 GLN A 23 -7.533 -2.933 -4.097 1.00 0.00 O ATOM 349 NE2 GLN A 23 -8.385 -2.664 -2.037 1.00 0.00 N ATOM 0 H GLN A 23 -4.721 -2.001 -2.974 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.222 -1.303 -5.175 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.886 -0.424 -2.398 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.369 0.892 -3.449 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.324 -0.224 -2.471 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.319 -0.373 -4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.675 -2.017 -1.304 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.470 -3.670 -1.892 1.00 0.00 H new ATOM 358 N PHE A 24 -3.776 0.843 -4.625 1.00 0.00 N ATOM 359 CA PHE A 24 -2.987 1.916 -5.213 1.00 0.00 C ATOM 360 C PHE A 24 -2.460 1.601 -6.598 1.00 0.00 C ATOM 361 O PHE A 24 -2.574 2.435 -7.496 1.00 0.00 O ATOM 362 CB PHE A 24 -1.929 2.440 -4.259 1.00 0.00 C ATOM 363 CG PHE A 24 -2.532 3.545 -3.455 1.00 0.00 C ATOM 364 CD1 PHE A 24 -2.992 4.686 -4.091 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.734 3.411 -2.102 1.00 0.00 C ATOM 366 CE1 PHE A 24 -3.643 5.672 -3.390 1.00 0.00 C ATOM 367 CE2 PHE A 24 -3.369 4.403 -1.394 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.830 5.530 -2.038 1.00 0.00 C ATOM 0 H PHE A 24 -3.463 0.557 -3.698 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.680 2.742 -5.376 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.578 1.642 -3.605 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.063 2.802 -4.813 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.837 4.802 -5.153 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.392 2.522 -1.593 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.005 6.553 -3.899 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.507 4.299 -0.328 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.338 6.302 -1.479 1.00 0.00 H new ATOM 378 N ALA A 25 -1.915 0.409 -6.795 1.00 0.00 N ATOM 379 CA ALA A 25 -1.432 0.028 -8.108 1.00 0.00 C ATOM 380 C ALA A 25 -2.525 0.430 -9.075 1.00 0.00 C ATOM 381 O ALA A 25 -2.284 1.112 -10.072 1.00 0.00 O ATOM 382 CB ALA A 25 -1.156 -1.466 -8.178 1.00 0.00 C ATOM 0 H ALA A 25 -1.798 -0.300 -6.071 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.488 0.518 -8.346 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.795 -1.723 -9.174 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.400 -1.731 -7.439 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.074 -2.016 -7.972 1.00 0.00 H new ATOM 388 N ASP A 26 -3.751 0.069 -8.709 1.00 0.00 N ATOM 389 CA ASP A 26 -4.916 0.466 -9.482 1.00 0.00 C ATOM 390 C ASP A 26 -5.047 1.999 -9.448 1.00 0.00 C ATOM 391 O ASP A 26 -5.208 2.641 -10.486 1.00 0.00 O ATOM 392 CB ASP A 26 -6.182 -0.187 -8.921 1.00 0.00 C ATOM 393 CG ASP A 26 -7.007 -0.867 -9.998 1.00 0.00 C ATOM 394 OD1 ASP A 26 -7.687 -0.153 -10.764 1.00 0.00 O ATOM 395 OD2 ASP A 26 -6.973 -2.113 -10.074 1.00 0.00 O ATOM 0 H ASP A 26 -3.960 -0.495 -7.885 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.792 0.134 -10.513 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.905 -0.919 -8.163 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.789 0.570 -8.426 1.00 0.00 H new ATOM 400 N ALA A 27 -4.963 2.574 -8.236 1.00 0.00 N ATOM 401 CA ALA A 27 -5.057 4.032 -8.041 1.00 0.00 C ATOM 402 C ALA A 27 -4.147 4.790 -9.016 1.00 0.00 C ATOM 403 O ALA A 27 -4.603 5.403 -9.980 1.00 0.00 O ATOM 404 CB ALA A 27 -4.687 4.418 -6.622 1.00 0.00 C ATOM 0 H ALA A 27 -4.829 2.048 -7.372 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.093 4.309 -8.234 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.765 5.499 -6.507 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.365 3.929 -5.923 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.664 4.104 -6.415 1.00 0.00 H new ATOM 410 N GLY A 28 -2.846 4.737 -8.719 1.00 0.00 N ATOM 411 CA GLY A 28 -1.823 5.406 -9.516 1.00 0.00 C ATOM 412 C GLY A 28 -0.501 5.402 -8.766 1.00 0.00 C ATOM 413 O GLY A 28 0.163 6.428 -8.623 1.00 0.00 O ATOM 0 H GLY A 28 -2.475 4.227 -7.917 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.709 4.901 -10.475 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.128 6.431 -9.729 1.00 0.00 H new ATOM 417 N ILE A 29 -0.175 4.226 -8.246 1.00 0.00 N ATOM 418 CA ILE A 29 1.015 3.991 -7.431 1.00 0.00 C ATOM 419 C ILE A 29 1.632 2.644 -7.787 1.00 0.00 C ATOM 420 O ILE A 29 1.212 2.008 -8.755 1.00 0.00 O ATOM 421 CB ILE A 29 0.711 4.052 -5.924 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.445 5.016 -5.656 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.949 4.480 -5.146 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.104 6.467 -5.919 1.00 0.00 C ATOM 0 H ILE A 29 -0.742 3.389 -8.381 1.00 0.00 H new ATOM 0 HA ILE A 29 1.724 4.789 -7.651 1.00 0.00 H new ATOM 0 HB ILE A 29 0.421 3.056 -5.589 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.293 4.733 -6.279 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.762 4.909 -4.619 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.715 4.518 -4.082 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.752 3.762 -5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.267 5.467 -5.483 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.973 7.089 -5.707 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.724 6.768 -5.277 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.184 6.590 -6.963 1.00 0.00 H new ATOM 436 N ARG A 30 2.689 2.249 -7.084 1.00 0.00 N ATOM 437 CA ARG A 30 3.365 0.999 -7.398 1.00 0.00 C ATOM 438 C ARG A 30 2.547 -0.191 -6.902 1.00 0.00 C ATOM 439 O ARG A 30 1.750 -0.064 -5.966 1.00 0.00 O ATOM 440 CB ARG A 30 4.766 0.991 -6.790 1.00 0.00 C ATOM 441 CG ARG A 30 5.658 2.096 -7.335 1.00 0.00 C ATOM 442 CD ARG A 30 5.861 3.206 -6.316 1.00 0.00 C ATOM 443 NE ARG A 30 6.635 4.318 -6.866 1.00 0.00 N ATOM 444 CZ ARG A 30 6.571 5.566 -6.409 1.00 0.00 C ATOM 445 NH1 ARG A 30 5.777 5.871 -5.390 1.00 0.00 N ATOM 446 NH2 ARG A 30 7.306 6.515 -6.973 1.00 0.00 N ATOM 0 H ARG A 30 3.090 2.769 -6.304 1.00 0.00 H new ATOM 0 HA ARG A 30 3.461 0.913 -8.480 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.687 1.096 -5.708 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.234 0.026 -6.983 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.625 1.678 -7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.214 2.509 -8.240 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.891 3.571 -5.979 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.373 2.806 -5.441 1.00 0.00 H new ATOM 0 HE ARG A 30 7.262 4.125 -7.647 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.210 5.146 -4.951 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.734 6.830 -5.046 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.919 6.288 -7.756 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.258 7.472 -6.624 1.00 0.00 H new ATOM 460 N LYS A 31 2.723 -1.323 -7.584 1.00 0.00 N ATOM 461 CA LYS A 31 1.970 -2.552 -7.308 1.00 0.00 C ATOM 462 C LYS A 31 2.557 -3.400 -6.187 1.00 0.00 C ATOM 463 O LYS A 31 3.708 -3.229 -5.782 1.00 0.00 O ATOM 464 CB LYS A 31 1.873 -3.394 -8.582 1.00 0.00 C ATOM 465 CG LYS A 31 0.546 -4.121 -8.731 1.00 0.00 C ATOM 466 CD LYS A 31 -0.045 -3.926 -10.118 1.00 0.00 C ATOM 467 CE LYS A 31 0.777 -4.641 -11.178 1.00 0.00 C ATOM 468 NZ LYS A 31 0.309 -6.037 -11.397 1.00 0.00 N ATOM 0 H LYS A 31 3.394 -1.416 -8.347 1.00 0.00 H new ATOM 0 HA LYS A 31 0.983 -2.234 -6.972 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.023 -2.748 -9.447 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.681 -4.125 -8.587 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.690 -5.185 -8.542 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.156 -3.756 -7.981 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.068 -4.301 -10.135 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.092 -2.862 -10.349 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.720 -4.088 -12.116 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.825 -4.652 -10.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.896 -6.489 -12.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.387 -6.573 -10.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.683 -6.026 -11.708 1.00 0.00 H new ATOM 482 N SER A 32 1.706 -4.297 -5.680 1.00 0.00 N ATOM 483 CA SER A 32 2.038 -5.177 -4.563 1.00 0.00 C ATOM 484 C SER A 32 2.615 -6.518 -4.984 1.00 0.00 C ATOM 485 O SER A 32 2.687 -6.848 -6.168 1.00 0.00 O ATOM 486 CB SER A 32 0.781 -5.431 -3.732 1.00 0.00 C ATOM 487 OG SER A 32 0.018 -6.500 -4.268 1.00 0.00 O ATOM 0 H SER A 32 0.761 -4.431 -6.038 1.00 0.00 H new ATOM 0 HA SER A 32 2.810 -4.663 -3.989 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.062 -5.661 -2.704 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.173 -4.527 -3.702 1.00 0.00 H new ATOM 0 HG SER A 32 -0.198 -7.137 -3.556 1.00 0.00 H new ATOM 493 N ALA A 33 3.009 -7.287 -3.963 1.00 0.00 N ATOM 494 CA ALA A 33 3.583 -8.617 -4.134 1.00 0.00 C ATOM 495 C ALA A 33 5.093 -8.536 -4.290 1.00 0.00 C ATOM 496 O ALA A 33 5.650 -9.029 -5.271 1.00 0.00 O ATOM 497 CB ALA A 33 2.957 -9.341 -5.321 1.00 0.00 C ATOM 0 H ALA A 33 2.936 -6.997 -2.988 1.00 0.00 H new ATOM 0 HA ALA A 33 3.361 -9.193 -3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.406 -10.329 -5.422 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.884 -9.444 -5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.133 -8.768 -6.231 1.00 0.00 H new ATOM 503 N ASP A 34 5.761 -7.904 -3.323 1.00 0.00 N ATOM 504 CA ASP A 34 7.214 -7.770 -3.394 1.00 0.00 C ATOM 505 C ASP A 34 7.609 -7.039 -4.668 1.00 0.00 C ATOM 506 O ASP A 34 7.688 -7.637 -5.740 1.00 0.00 O ATOM 507 CB ASP A 34 7.880 -9.147 -3.349 1.00 0.00 C ATOM 508 CG ASP A 34 9.222 -9.117 -2.646 1.00 0.00 C ATOM 509 OD1 ASP A 34 10.216 -8.707 -3.281 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.281 -9.506 -1.460 1.00 0.00 O ATOM 0 H ASP A 34 5.329 -7.486 -2.499 1.00 0.00 H new ATOM 0 HA ASP A 34 7.553 -7.192 -2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.221 -9.850 -2.839 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.014 -9.516 -4.366 1.00 0.00 H new ATOM 515 N ASP A 35 7.846 -5.740 -4.536 1.00 0.00 N ATOM 516 CA ASP A 35 8.225 -4.896 -5.676 1.00 0.00 C ATOM 517 C ASP A 35 8.262 -3.434 -5.234 1.00 0.00 C ATOM 518 O ASP A 35 9.070 -3.074 -4.376 1.00 0.00 O ATOM 519 CB ASP A 35 7.253 -5.092 -6.850 1.00 0.00 C ATOM 520 CG ASP A 35 7.677 -4.324 -8.088 1.00 0.00 C ATOM 521 OD1 ASP A 35 8.533 -3.423 -7.964 1.00 0.00 O ATOM 522 OD2 ASP A 35 7.154 -4.625 -9.182 1.00 0.00 O ATOM 0 H ASP A 35 7.784 -5.241 -3.649 1.00 0.00 H new ATOM 0 HA ASP A 35 9.217 -5.187 -6.021 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.187 -6.153 -7.089 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.256 -4.770 -6.550 1.00 0.00 H new ATOM 527 N SER A 36 7.365 -2.583 -5.739 1.00 0.00 N ATOM 528 CA SER A 36 7.348 -1.187 -5.299 1.00 0.00 C ATOM 529 C SER A 36 6.006 -0.800 -4.665 1.00 0.00 C ATOM 530 O SER A 36 4.938 -1.157 -5.164 1.00 0.00 O ATOM 531 CB SER A 36 7.673 -0.254 -6.465 1.00 0.00 C ATOM 532 OG SER A 36 9.033 -0.369 -6.844 1.00 0.00 O ATOM 0 H SER A 36 6.659 -2.827 -6.434 1.00 0.00 H new ATOM 0 HA SER A 36 8.115 -1.080 -4.532 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.034 -0.492 -7.315 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.457 0.776 -6.182 1.00 0.00 H new ATOM 0 HG SER A 36 9.189 -1.252 -7.239 1.00 0.00 H new ATOM 538 N VAL A 37 6.087 -0.064 -3.556 1.00 0.00 N ATOM 539 CA VAL A 37 4.908 0.389 -2.810 1.00 0.00 C ATOM 540 C VAL A 37 5.081 1.810 -2.271 1.00 0.00 C ATOM 541 O VAL A 37 6.180 2.364 -2.280 1.00 0.00 O ATOM 542 CB VAL A 37 4.648 -0.528 -1.595 1.00 0.00 C ATOM 543 CG1 VAL A 37 5.825 -0.481 -0.636 1.00 0.00 C ATOM 544 CG2 VAL A 37 3.367 -0.148 -0.868 1.00 0.00 C ATOM 0 H VAL A 37 6.972 0.236 -3.148 1.00 0.00 H new ATOM 0 HA VAL A 37 4.075 0.360 -3.512 1.00 0.00 H new ATOM 0 HB VAL A 37 4.530 -1.545 -1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.627 -1.132 0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.726 -0.818 -1.149 1.00 0.00 H new ATOM 0 HG13 VAL A 37 5.968 0.541 -0.285 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.218 -0.816 -0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.442 0.880 -0.512 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.522 -0.235 -1.551 1.00 0.00 H new ATOM 554 N SER A 38 3.988 2.363 -1.753 1.00 0.00 N ATOM 555 CA SER A 38 4.004 3.675 -1.139 1.00 0.00 C ATOM 556 C SER A 38 3.606 3.522 0.338 1.00 0.00 C ATOM 557 O SER A 38 2.555 2.972 0.638 1.00 0.00 O ATOM 558 CB SER A 38 3.029 4.612 -1.853 1.00 0.00 C ATOM 559 OG SER A 38 3.408 5.967 -1.686 1.00 0.00 O ATOM 0 H SER A 38 3.073 1.912 -1.750 1.00 0.00 H new ATOM 0 HA SER A 38 5.002 4.107 -1.216 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.997 4.368 -2.915 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.023 4.462 -1.462 1.00 0.00 H new ATOM 0 HG SER A 38 4.328 6.091 -2.001 1.00 0.00 H new ATOM 565 N ALA A 39 4.450 3.982 1.257 1.00 0.00 N ATOM 566 CA ALA A 39 4.174 3.868 2.686 1.00 0.00 C ATOM 567 C ALA A 39 3.204 4.944 3.153 1.00 0.00 C ATOM 568 O ALA A 39 3.228 6.074 2.663 1.00 0.00 O ATOM 569 CB ALA A 39 5.469 3.944 3.480 1.00 0.00 C ATOM 0 H ALA A 39 5.335 4.439 1.036 1.00 0.00 H new ATOM 0 HA ALA A 39 3.706 2.899 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.249 3.858 4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.129 3.130 3.179 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.959 4.899 3.287 1.00 0.00 H new ATOM 575 N GLN A 40 2.342 4.578 4.098 1.00 0.00 N ATOM 576 CA GLN A 40 1.344 5.500 4.633 1.00 0.00 C ATOM 577 C GLN A 40 0.291 5.823 3.594 1.00 0.00 C ATOM 578 O GLN A 40 -0.605 6.632 3.835 1.00 0.00 O ATOM 579 CB GLN A 40 2.003 6.782 5.150 1.00 0.00 C ATOM 580 CG GLN A 40 2.045 6.874 6.667 1.00 0.00 C ATOM 581 CD GLN A 40 1.309 8.088 7.200 1.00 0.00 C ATOM 582 OE1 GLN A 40 1.103 9.068 6.483 1.00 0.00 O ATOM 583 NE2 GLN A 40 0.909 8.030 8.464 1.00 0.00 N ATOM 0 H GLN A 40 2.315 3.646 4.510 1.00 0.00 H new ATOM 0 HA GLN A 40 0.853 5.008 5.472 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.020 6.840 4.762 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.462 7.643 4.757 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.607 5.972 7.094 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.083 6.910 6.996 1.00 0.00 H new ATOM 0 HE21 GLN A 40 1.101 7.198 9.022 1.00 0.00 H new ATOM 0 HE22 GLN A 40 0.410 8.817 8.878 1.00 0.00 H new ATOM 592 N GLU A 41 0.365 5.152 2.454 1.00 0.00 N ATOM 593 CA GLU A 41 -0.622 5.346 1.422 1.00 0.00 C ATOM 594 C GLU A 41 -1.903 4.628 1.822 1.00 0.00 C ATOM 595 O GLU A 41 -2.928 4.796 1.178 1.00 0.00 O ATOM 596 CB GLU A 41 -0.111 4.860 0.065 1.00 0.00 C ATOM 597 CG GLU A 41 0.136 5.989 -0.919 1.00 0.00 C ATOM 598 CD GLU A 41 -0.200 5.602 -2.341 1.00 0.00 C ATOM 599 OE1 GLU A 41 0.260 4.529 -2.786 1.00 0.00 O ATOM 600 OE2 GLU A 41 -0.922 6.369 -3.010 1.00 0.00 O ATOM 0 H GLU A 41 1.095 4.476 2.229 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.826 6.411 1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.815 4.304 0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.835 4.166 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.461 6.855 -0.631 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.182 6.291 -0.866 1.00 0.00 H new ATOM 607 N LYS A 42 -1.835 3.841 2.917 1.00 0.00 N ATOM 608 CA LYS A 42 -2.994 3.102 3.447 1.00 0.00 C ATOM 609 C LYS A 42 -4.332 3.741 3.060 1.00 0.00 C ATOM 610 O LYS A 42 -5.329 3.040 2.889 1.00 0.00 O ATOM 611 CB LYS A 42 -2.896 3.002 4.970 1.00 0.00 C ATOM 612 CG LYS A 42 -3.012 4.344 5.675 1.00 0.00 C ATOM 613 CD LYS A 42 -3.192 4.172 7.174 1.00 0.00 C ATOM 614 CE LYS A 42 -3.989 5.319 7.774 1.00 0.00 C ATOM 615 NZ LYS A 42 -3.832 5.391 9.254 1.00 0.00 N ATOM 0 H LYS A 42 -0.979 3.702 3.454 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.968 2.108 3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.682 2.340 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.944 2.542 5.235 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.118 4.937 5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.857 4.899 5.267 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.701 3.229 7.375 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.215 4.115 7.655 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.664 6.259 7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.043 5.197 7.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.391 6.186 9.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.166 4.504 9.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.829 5.533 9.490 1.00 0.00 H new ATOM 629 N GLN A 43 -4.344 5.070 2.901 1.00 0.00 N ATOM 630 CA GLN A 43 -5.550 5.797 2.504 1.00 0.00 C ATOM 631 C GLN A 43 -6.286 5.086 1.362 1.00 0.00 C ATOM 632 O GLN A 43 -7.459 5.361 1.110 1.00 0.00 O ATOM 633 CB GLN A 43 -5.189 7.222 2.080 1.00 0.00 C ATOM 634 CG GLN A 43 -4.464 8.013 3.156 1.00 0.00 C ATOM 635 CD GLN A 43 -5.231 8.058 4.464 1.00 0.00 C ATOM 636 OE1 GLN A 43 -6.417 8.386 4.490 1.00 0.00 O ATOM 637 NE2 GLN A 43 -4.556 7.727 5.558 1.00 0.00 N ATOM 0 H GLN A 43 -3.527 5.664 3.043 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.216 5.830 3.366 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.563 7.179 1.189 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.101 7.752 1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.484 7.569 3.329 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.296 9.030 2.803 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.574 7.461 5.490 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -5.020 7.738 6.466 1.00 0.00 H new ATOM 646 N THR A 44 -5.597 4.166 0.677 1.00 0.00 N ATOM 647 CA THR A 44 -6.189 3.419 -0.422 1.00 0.00 C ATOM 648 C THR A 44 -7.567 2.883 -0.037 1.00 0.00 C ATOM 649 O THR A 44 -8.528 3.030 -0.789 1.00 0.00 O ATOM 650 CB THR A 44 -5.262 2.254 -0.811 1.00 0.00 C ATOM 651 OG1 THR A 44 -5.091 2.197 -2.210 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.752 0.887 -0.363 1.00 0.00 C ATOM 0 H THR A 44 -4.625 3.925 0.871 1.00 0.00 H new ATOM 0 HA THR A 44 -6.310 4.089 -1.273 1.00 0.00 H new ATOM 0 HB THR A 44 -4.326 2.467 -0.294 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.372 2.807 -2.477 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.040 0.124 -0.678 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.844 0.871 0.723 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.724 0.684 -0.812 1.00 0.00 H new ATOM 660 N LEU A 45 -7.660 2.257 1.129 1.00 0.00 N ATOM 661 CA LEU A 45 -8.926 1.700 1.590 1.00 0.00 C ATOM 662 C LEU A 45 -10.058 2.722 1.469 1.00 0.00 C ATOM 663 O LEU A 45 -11.122 2.418 0.935 1.00 0.00 O ATOM 664 CB LEU A 45 -8.801 1.232 3.041 1.00 0.00 C ATOM 665 CG LEU A 45 -7.700 0.200 3.298 1.00 0.00 C ATOM 666 CD1 LEU A 45 -7.376 0.125 4.782 1.00 0.00 C ATOM 667 CD2 LEU A 45 -8.117 -1.165 2.771 1.00 0.00 C ATOM 0 H LEU A 45 -6.878 2.122 1.770 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.167 0.847 0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.617 2.101 3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.755 0.808 3.353 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.801 0.514 2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.591 -0.614 4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.035 1.100 5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.269 -0.165 5.335 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.323 -1.887 2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.028 -1.487 3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.299 -1.101 1.698 1.00 0.00 H new ATOM 679 N ILE A 46 -9.824 3.928 1.976 1.00 0.00 N ATOM 680 CA ILE A 46 -10.830 4.986 1.932 1.00 0.00 C ATOM 681 C ILE A 46 -11.063 5.509 0.513 1.00 0.00 C ATOM 682 O ILE A 46 -12.193 5.514 0.023 1.00 0.00 O ATOM 683 CB ILE A 46 -10.436 6.170 2.839 1.00 0.00 C ATOM 684 CG1 ILE A 46 -10.062 5.671 4.237 1.00 0.00 C ATOM 685 CG2 ILE A 46 -11.571 7.180 2.921 1.00 0.00 C ATOM 686 CD1 ILE A 46 -8.982 6.496 4.904 1.00 0.00 C ATOM 0 H ILE A 46 -8.947 4.198 2.422 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.755 4.536 2.293 1.00 0.00 H new ATOM 0 HB ILE A 46 -9.567 6.663 2.404 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -10.952 5.676 4.866 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -9.727 4.636 4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.275 8.008 3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.795 7.558 1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.458 6.698 3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -8.768 6.085 5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -8.078 6.471 4.296 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -9.322 7.527 5.006 1.00 0.00 H new ATOM 698 N ASP A 47 -9.996 5.969 -0.135 1.00 0.00 N ATOM 699 CA ASP A 47 -10.090 6.518 -1.489 1.00 0.00 C ATOM 700 C ASP A 47 -10.747 5.542 -2.467 1.00 0.00 C ATOM 701 O ASP A 47 -11.856 5.778 -2.945 1.00 0.00 O ATOM 702 CB ASP A 47 -8.700 6.901 -1.999 1.00 0.00 C ATOM 703 CG ASP A 47 -8.202 8.201 -1.399 1.00 0.00 C ATOM 704 OD1 ASP A 47 -8.896 9.227 -1.549 1.00 0.00 O ATOM 705 OD2 ASP A 47 -7.117 8.193 -0.781 1.00 0.00 O ATOM 0 H ASP A 47 -9.053 5.973 0.255 1.00 0.00 H new ATOM 0 HA ASP A 47 -10.722 7.404 -1.433 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.997 6.102 -1.763 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.727 6.992 -3.085 1.00 0.00 H new ATOM 710 N HIS A 48 -10.047 4.454 -2.765 1.00 0.00 N ATOM 711 CA HIS A 48 -10.537 3.438 -3.693 1.00 0.00 C ATOM 712 C HIS A 48 -11.963 3.011 -3.357 1.00 0.00 C ATOM 713 O HIS A 48 -12.829 2.971 -4.231 1.00 0.00 O ATOM 714 CB HIS A 48 -9.623 2.208 -3.665 1.00 0.00 C ATOM 715 CG HIS A 48 -8.254 2.448 -4.226 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.291 3.194 -3.577 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.679 2.022 -5.377 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.187 3.213 -4.306 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.404 2.516 -5.399 1.00 0.00 N ATOM 0 H HIS A 48 -9.128 4.250 -2.373 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.534 3.879 -4.690 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.526 1.864 -2.635 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.098 1.403 -4.226 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.141 1.407 -6.135 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.266 3.715 -4.047 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -5.727 2.367 -6.147 1.00 0.00 H new ATOM 728 N LEU A 49 -12.201 2.681 -2.092 1.00 0.00 N ATOM 729 CA LEU A 49 -13.527 2.242 -1.659 1.00 0.00 C ATOM 730 C LEU A 49 -14.591 3.287 -1.987 1.00 0.00 C ATOM 731 O LEU A 49 -15.431 3.077 -2.863 1.00 0.00 O ATOM 732 CB LEU A 49 -13.534 1.944 -0.160 1.00 0.00 C ATOM 733 CG LEU A 49 -14.851 1.386 0.385 1.00 0.00 C ATOM 734 CD1 LEU A 49 -14.587 0.289 1.404 1.00 0.00 C ATOM 735 CD2 LEU A 49 -15.688 2.498 0.999 1.00 0.00 C ATOM 0 H LEU A 49 -11.500 2.708 -1.352 1.00 0.00 H new ATOM 0 HA LEU A 49 -13.765 1.328 -2.203 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.738 1.231 0.057 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -13.296 2.861 0.378 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.410 0.954 -0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -15.536 -0.095 1.780 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.030 -0.520 0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -14.006 0.694 2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -16.621 2.083 1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -15.135 2.961 1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.909 3.248 0.240 1.00 0.00 H new ATOM 747 N ASN A 50 -14.553 4.410 -1.280 1.00 0.00 N ATOM 748 CA ASN A 50 -15.514 5.484 -1.497 1.00 0.00 C ATOM 749 C ASN A 50 -15.386 6.054 -2.906 1.00 0.00 C ATOM 750 O ASN A 50 -14.721 5.411 -3.745 1.00 0.00 O ATOM 751 CB ASN A 50 -15.312 6.594 -0.464 1.00 0.00 C ATOM 752 CG ASN A 50 -16.133 6.374 0.791 1.00 0.00 C ATOM 753 OD1 ASN A 50 -15.767 5.577 1.654 1.00 0.00 O ATOM 754 ND2 ASN A 50 -17.251 7.083 0.898 1.00 0.00 N ATOM 755 OXT ASN A 50 -15.952 7.138 -3.158 1.00 0.00 O ATOM 0 H ASN A 50 -13.866 4.601 -0.551 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.516 5.069 -1.383 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.256 6.651 -0.199 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.582 7.552 -0.908 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.845 6.978 1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.516 7.733 0.158 1.00 0.00 H new