USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 hydrogens (12 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 NoAdj-H: A 50 CY1 H2 : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD NoAdj-H: A 50 CY1 H : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD Set 1.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 31 THR OG1 : rot -14:sc= 0.331 USER MOD Set 2.1: A 24 GLN : amide:sc= 1.02 K(o=2.3,f=0.17) USER MOD Set 2.2: A 39 TYR OH : rot -50:sc= 1.25 USER MOD Single : A 1 LEU N :NH3+ -166:sc= 0 (180deg=-0.0849) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl -164:sc= 0 (180deg=-0.284) USER MOD Single : A 6 GLN : amide:sc= -1.54 X(o=-1.5,f=-2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.109 K(o=-0.11,f=-9.8!) USER MOD Single : A 10 ASN : amide:sc= -7.73! C(o=-7.7!,f=-6.7!) USER MOD Single : A 15 SER OG : rot 2:sc= 0.479! USER MOD Single : A 18 HIS : no HD1:sc= -0.559 X(o=-0.56,f=-0.085) USER MOD Single : A 28 SER OG : rot -64:sc= 1.16 USER MOD Single : A 29 SER OG : rot 180:sc= -0.184 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot -24:sc= 0.768 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -10! C(o=-10!,f=-9.2!) USER MOD Single : A 43 SER OG : rot 132:sc= 0.374 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.23 K(o=-1.2,f=-3.3!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.274 0.835 14.442 1.00 0.00 N ATOM 2 CA LEU A 1 -8.466 0.744 15.913 1.00 0.00 C ATOM 3 C LEU A 1 -7.193 0.269 16.607 1.00 0.00 C ATOM 4 O LEU A 1 -6.772 0.843 17.611 1.00 0.00 O ATOM 5 CB LEU A 1 -9.616 -0.227 16.193 1.00 0.00 C ATOM 6 CG LEU A 1 -10.526 0.166 17.359 1.00 0.00 C ATOM 7 CD1 LEU A 1 -9.748 0.166 18.665 1.00 0.00 C ATOM 8 CD2 LEU A 1 -11.153 1.528 17.107 1.00 0.00 C ATOM 0 H1 LEU A 1 -9.057 1.376 14.023 1.00 0.00 H new ATOM 0 H2 LEU A 1 -7.374 1.314 14.238 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.257 -0.122 14.034 1.00 0.00 H new ATOM 0 HA LEU A 1 -8.703 1.732 16.306 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.223 -0.317 15.292 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.198 -1.213 16.395 1.00 0.00 H new ATOM 0 HG LEU A 1 -11.326 -0.570 17.438 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -10.411 0.448 19.483 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.347 -0.831 18.850 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.928 0.881 18.600 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -11.797 1.793 17.945 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.367 2.276 17.002 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.744 1.493 16.192 1.00 0.00 H new ATOM 22 N GLN A 2 -6.586 -0.781 16.065 1.00 0.00 N ATOM 23 CA GLN A 2 -5.362 -1.331 16.634 1.00 0.00 C ATOM 24 C GLN A 2 -4.553 -2.072 15.573 1.00 0.00 C ATOM 25 O GLN A 2 -5.097 -2.887 14.829 1.00 0.00 O ATOM 26 CB GLN A 2 -5.691 -2.275 17.791 1.00 0.00 C ATOM 27 CG GLN A 2 -6.601 -3.427 17.399 1.00 0.00 C ATOM 28 CD GLN A 2 -6.692 -4.491 18.475 1.00 0.00 C ATOM 29 OE1 GLN A 2 -6.081 -5.555 18.365 1.00 0.00 O ATOM 30 NE2 GLN A 2 -7.456 -4.209 19.524 1.00 0.00 N ATOM 0 H GLN A 2 -6.921 -1.268 15.234 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.762 -0.502 17.010 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.762 -2.678 18.195 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.165 -1.705 18.590 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -7.599 -3.042 17.189 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.233 -3.878 16.477 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.944 -3.315 19.574 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.555 -4.887 20.280 1.00 0.00 H new ATOM 39 N MET A 3 -3.248 -1.793 15.537 1.00 0.00 N ATOM 40 CA MET A 3 -2.318 -2.426 14.586 1.00 0.00 C ATOM 41 C MET A 3 -1.051 -1.588 14.406 1.00 0.00 C ATOM 42 O MET A 3 0.052 -2.120 14.524 1.00 0.00 O ATOM 43 CB MET A 3 -2.972 -2.698 13.214 1.00 0.00 C ATOM 44 CG MET A 3 -2.995 -4.172 12.827 1.00 0.00 C ATOM 45 SD MET A 3 -3.649 -5.242 14.125 1.00 0.00 S ATOM 46 CE MET A 3 -2.285 -6.380 14.348 1.00 0.00 C ATOM 0 H MET A 3 -2.802 -1.123 16.164 1.00 0.00 H new ATOM 0 HA MET A 3 -2.046 -3.388 15.019 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.994 -2.319 13.227 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.435 -2.139 12.448 1.00 0.00 H new ATOM 0 HG2 MET A 3 -3.598 -4.295 11.927 1.00 0.00 H new ATOM 0 HG3 MET A 3 -1.983 -4.491 12.579 1.00 0.00 H new ATOM 0 HE1 MET A 3 -2.629 -7.257 14.896 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.904 -6.687 13.374 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.490 -5.890 14.910 1.00 0.00 H new ATOM 56 N ALA A 4 -1.212 -0.284 14.126 1.00 0.00 N ATOM 57 CA ALA A 4 -0.085 0.637 13.934 1.00 0.00 C ATOM 58 C ALA A 4 1.255 0.041 14.369 1.00 0.00 C ATOM 59 O ALA A 4 1.723 0.289 15.480 1.00 0.00 O ATOM 60 CB ALA A 4 -0.354 1.918 14.699 1.00 0.00 C ATOM 0 H ALA A 4 -2.126 0.158 14.027 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.005 0.837 12.865 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.480 2.606 14.560 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.270 2.378 14.328 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.465 1.692 15.759 1.00 0.00 H new ATOM 66 N GLY A 5 1.861 -0.750 13.487 1.00 0.00 N ATOM 67 CA GLY A 5 3.142 -1.374 13.798 1.00 0.00 C ATOM 68 C GLY A 5 3.060 -2.888 13.803 1.00 0.00 C ATOM 69 O GLY A 5 3.649 -3.545 14.661 1.00 0.00 O ATOM 0 H GLY A 5 1.491 -0.972 12.563 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.885 -1.055 13.067 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.485 -1.028 14.773 1.00 0.00 H new ATOM 73 N GLN A 6 2.336 -3.444 12.834 1.00 0.00 N ATOM 74 CA GLN A 6 2.182 -4.883 12.717 1.00 0.00 C ATOM 75 C GLN A 6 1.276 -5.222 11.545 1.00 0.00 C ATOM 76 O GLN A 6 0.139 -5.662 11.716 1.00 0.00 O ATOM 77 CB GLN A 6 1.635 -5.481 14.017 1.00 0.00 C ATOM 78 CG GLN A 6 2.449 -6.656 14.534 1.00 0.00 C ATOM 79 CD GLN A 6 3.724 -6.219 15.230 1.00 0.00 C ATOM 80 OE1 GLN A 6 3.685 -5.632 16.311 1.00 0.00 O ATOM 81 NE2 GLN A 6 4.864 -6.502 14.609 1.00 0.00 N ATOM 0 H GLN A 6 1.845 -2.911 12.116 1.00 0.00 H new ATOM 0 HA GLN A 6 3.163 -5.320 12.534 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.607 -4.704 14.781 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.607 -5.805 13.854 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.841 -7.237 15.228 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.700 -7.314 13.702 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.849 -6.990 13.714 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.754 -6.231 15.028 1.00 0.00 H new ATOM 90 N CYS A 7 1.801 -4.994 10.354 1.00 0.00 N ATOM 91 CA CYS A 7 1.068 -5.253 9.120 1.00 0.00 C ATOM 92 C CYS A 7 1.916 -6.045 8.139 1.00 0.00 C ATOM 93 O CYS A 7 3.134 -5.869 8.078 1.00 0.00 O ATOM 94 CB CYS A 7 0.648 -3.936 8.472 1.00 0.00 C ATOM 95 SG CYS A 7 -0.894 -3.239 9.139 1.00 0.00 S ATOM 0 H CYS A 7 2.742 -4.626 10.211 1.00 0.00 H new ATOM 0 HA CYS A 7 0.183 -5.838 9.372 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.449 -3.208 8.601 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.530 -4.092 7.400 1.00 0.00 H new ATOM 100 N SER A 8 1.272 -6.903 7.353 1.00 0.00 N ATOM 101 CA SER A 8 1.986 -7.688 6.358 1.00 0.00 C ATOM 102 C SER A 8 2.842 -6.765 5.504 1.00 0.00 C ATOM 103 O SER A 8 2.513 -5.594 5.322 1.00 0.00 O ATOM 104 CB SER A 8 1.005 -8.465 5.477 1.00 0.00 C ATOM 105 OG SER A 8 0.328 -9.461 6.224 1.00 0.00 O ATOM 0 H SER A 8 0.266 -7.070 7.387 1.00 0.00 H new ATOM 0 HA SER A 8 2.627 -8.407 6.868 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.280 -7.778 5.041 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.543 -8.929 4.650 1.00 0.00 H new ATOM 0 HG SER A 8 -0.294 -9.942 5.639 1.00 0.00 H new ATOM 111 N GLN A 9 3.950 -7.277 5.001 1.00 0.00 N ATOM 112 CA GLN A 9 4.847 -6.469 4.197 1.00 0.00 C ATOM 113 C GLN A 9 4.114 -5.764 3.068 1.00 0.00 C ATOM 114 O GLN A 9 3.428 -6.388 2.259 1.00 0.00 O ATOM 115 CB GLN A 9 5.992 -7.317 3.643 1.00 0.00 C ATOM 116 CG GLN A 9 7.130 -7.520 4.630 1.00 0.00 C ATOM 117 CD GLN A 9 6.857 -8.641 5.613 1.00 0.00 C ATOM 118 OE1 GLN A 9 5.725 -8.831 6.059 1.00 0.00 O ATOM 119 NE2 GLN A 9 7.898 -9.392 5.957 1.00 0.00 N ATOM 0 H GLN A 9 4.249 -8.243 5.134 1.00 0.00 H new ATOM 0 HA GLN A 9 5.264 -5.702 4.850 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.602 -8.290 3.346 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.383 -6.842 2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 9 8.047 -7.738 4.082 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.299 -6.594 5.179 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.819 -9.199 5.563 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.776 -10.162 6.615 1.00 0.00 H new ATOM 128 N ASN A 10 4.273 -4.449 3.037 1.00 0.00 N ATOM 129 CA ASN A 10 3.643 -3.617 2.030 1.00 0.00 C ATOM 130 C ASN A 10 2.132 -3.655 2.151 1.00 0.00 C ATOM 131 O ASN A 10 1.416 -3.472 1.167 1.00 0.00 O ATOM 132 CB ASN A 10 4.075 -4.038 0.625 1.00 0.00 C ATOM 133 CG ASN A 10 4.644 -2.876 -0.159 1.00 0.00 C ATOM 134 OD1 ASN A 10 4.302 -2.672 -1.324 1.00 0.00 O ATOM 135 ND2 ASN A 10 5.513 -2.104 0.483 1.00 0.00 N ATOM 0 H ASN A 10 4.841 -3.933 3.708 1.00 0.00 H new ATOM 0 HA ASN A 10 3.971 -2.591 2.200 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.822 -4.829 0.696 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.220 -4.453 0.091 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.928 -1.301 0.010 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.765 -2.314 1.449 1.00 0.00 H new ATOM 142 N GLU A 11 1.648 -3.878 3.364 1.00 0.00 N ATOM 143 CA GLU A 11 0.206 -3.918 3.582 1.00 0.00 C ATOM 144 C GLU A 11 -0.275 -2.740 4.403 1.00 0.00 C ATOM 145 O GLU A 11 0.417 -2.282 5.313 1.00 0.00 O ATOM 146 CB GLU A 11 -0.233 -5.243 4.207 1.00 0.00 C ATOM 147 CG GLU A 11 -0.889 -6.187 3.211 1.00 0.00 C ATOM 148 CD GLU A 11 0.084 -7.201 2.643 1.00 0.00 C ATOM 149 OE1 GLU A 11 1.006 -6.792 1.905 1.00 0.00 O ATOM 150 OE2 GLU A 11 -0.074 -8.404 2.936 1.00 0.00 O ATOM 0 H GLU A 11 2.216 -4.031 4.197 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.264 -3.843 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.635 -5.735 4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.931 -5.041 5.020 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.711 -6.711 3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.321 -5.607 2.396 1.00 0.00 H new ATOM 157 N TYR A 12 -1.472 -2.244 4.072 1.00 0.00 N ATOM 158 CA TYR A 12 -2.027 -1.098 4.798 1.00 0.00 C ATOM 159 C TYR A 12 -3.292 -1.478 5.553 1.00 0.00 C ATOM 160 O TYR A 12 -4.245 -1.999 4.975 1.00 0.00 O ATOM 161 CB TYR A 12 -2.276 0.090 3.857 1.00 0.00 C ATOM 162 CG TYR A 12 -3.644 0.129 3.201 1.00 0.00 C ATOM 163 CD1 TYR A 12 -4.702 0.791 3.808 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.869 -0.479 1.973 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.946 0.844 3.211 1.00 0.00 C ATOM 166 CE2 TYR A 12 -5.112 -0.432 1.371 1.00 0.00 C ATOM 167 CZ TYR A 12 -6.147 0.231 1.993 1.00 0.00 C ATOM 168 OH TYR A 12 -7.385 0.282 1.395 1.00 0.00 O ATOM 0 H TYR A 12 -2.063 -2.608 3.324 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.286 -0.787 5.535 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.136 1.013 4.420 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.517 0.076 3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.550 1.272 4.763 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.059 -0.997 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.759 1.364 3.697 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.271 -0.913 0.417 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.356 -0.199 0.541 1.00 0.00 H new ATOM 178 N PHE A 13 -3.277 -1.218 6.857 1.00 0.00 N ATOM 179 CA PHE A 13 -4.406 -1.533 7.728 1.00 0.00 C ATOM 180 C PHE A 13 -5.527 -0.524 7.566 1.00 0.00 C ATOM 181 O PHE A 13 -5.592 0.468 8.292 1.00 0.00 O ATOM 182 CB PHE A 13 -3.958 -1.564 9.189 1.00 0.00 C ATOM 183 CG PHE A 13 -5.045 -1.960 10.145 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.547 -3.251 10.146 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.562 -1.042 11.045 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.547 -3.619 11.026 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.561 -1.404 11.927 1.00 0.00 C ATOM 188 CZ PHE A 13 -7.055 -2.694 11.918 1.00 0.00 C ATOM 0 H PHE A 13 -2.488 -0.786 7.338 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.780 -2.516 7.440 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.126 -2.261 9.290 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.584 -0.578 9.466 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.153 -3.978 9.451 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.179 -0.032 11.057 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.931 -4.628 11.017 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.956 -0.679 12.623 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.837 -2.979 12.607 1.00 0.00 H new ATOM 198 N ASP A 14 -6.425 -0.792 6.632 1.00 0.00 N ATOM 199 CA ASP A 14 -7.559 0.096 6.406 1.00 0.00 C ATOM 200 C ASP A 14 -8.448 0.120 7.638 1.00 0.00 C ATOM 201 O ASP A 14 -9.182 -0.829 7.897 1.00 0.00 O ATOM 202 CB ASP A 14 -8.366 -0.357 5.189 1.00 0.00 C ATOM 203 CG ASP A 14 -9.044 0.799 4.480 1.00 0.00 C ATOM 204 OD1 ASP A 14 -8.655 1.959 4.728 1.00 0.00 O ATOM 205 OD2 ASP A 14 -9.964 0.543 3.676 1.00 0.00 O ATOM 0 H ASP A 14 -6.394 -1.609 6.022 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.181 1.100 6.214 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.706 -0.871 4.490 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.120 -1.078 5.505 1.00 0.00 H new ATOM 210 N SER A 15 -8.376 1.206 8.404 1.00 0.00 N ATOM 211 CA SER A 15 -9.184 1.325 9.615 1.00 0.00 C ATOM 212 C SER A 15 -10.666 1.091 9.320 1.00 0.00 C ATOM 213 O SER A 15 -11.460 0.885 10.238 1.00 0.00 O ATOM 214 CB SER A 15 -8.982 2.688 10.301 1.00 0.00 C ATOM 215 OG SER A 15 -10.043 2.967 11.197 1.00 0.00 O ATOM 0 H SER A 15 -7.774 2.007 8.211 1.00 0.00 H new ATOM 0 HA SER A 15 -8.845 0.549 10.302 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.035 2.691 10.841 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.922 3.473 9.547 1.00 0.00 H new ATOM 0 HG SER A 15 -10.664 2.209 11.215 1.00 0.00 H new ATOM 221 N LEU A 16 -11.036 1.096 8.038 1.00 0.00 N ATOM 222 CA LEU A 16 -12.418 0.858 7.652 1.00 0.00 C ATOM 223 C LEU A 16 -12.635 -0.630 7.389 1.00 0.00 C ATOM 224 O LEU A 16 -13.749 -1.139 7.510 1.00 0.00 O ATOM 225 CB LEU A 16 -12.775 1.676 6.408 1.00 0.00 C ATOM 226 CG LEU A 16 -13.758 2.822 6.650 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.025 4.056 7.155 1.00 0.00 C ATOM 228 CD2 LEU A 16 -14.527 3.140 5.376 1.00 0.00 C ATOM 0 H LEU A 16 -10.399 1.261 7.258 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.070 1.172 8.467 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.858 2.087 5.986 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -13.198 1.006 5.660 1.00 0.00 H new ATOM 0 HG LEU A 16 -14.471 2.511 7.414 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -13.740 4.861 7.322 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.519 3.821 8.091 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.290 4.371 6.414 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -15.222 3.958 5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -13.828 3.432 4.592 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -15.082 2.258 5.057 1.00 0.00 H new ATOM 240 N LEU A 17 -11.555 -1.318 7.024 1.00 0.00 N ATOM 241 CA LEU A 17 -11.606 -2.744 6.736 1.00 0.00 C ATOM 242 C LEU A 17 -11.065 -3.568 7.901 1.00 0.00 C ATOM 243 O LEU A 17 -11.396 -4.746 8.039 1.00 0.00 O ATOM 244 CB LEU A 17 -10.795 -3.037 5.476 1.00 0.00 C ATOM 245 CG LEU A 17 -11.215 -2.239 4.242 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.114 -2.257 3.193 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.511 -2.791 3.667 1.00 0.00 C ATOM 0 H LEU A 17 -10.629 -0.904 6.921 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.648 -3.024 6.582 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.744 -2.834 5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.875 -4.100 5.248 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.384 -1.205 4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.432 -1.684 2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.209 -1.814 3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.911 -3.286 2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.796 -2.211 2.789 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.368 -3.834 3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.299 -2.724 4.417 1.00 0.00 H new ATOM 259 N HIS A 18 -10.226 -2.955 8.736 1.00 0.00 N ATOM 260 CA HIS A 18 -9.644 -3.656 9.875 1.00 0.00 C ATOM 261 C HIS A 18 -8.793 -4.822 9.396 1.00 0.00 C ATOM 262 O HIS A 18 -8.893 -5.938 9.907 1.00 0.00 O ATOM 263 CB HIS A 18 -10.743 -4.167 10.793 1.00 0.00 C ATOM 264 CG HIS A 18 -10.406 -4.076 12.249 1.00 0.00 C ATOM 265 ND1 HIS A 18 -10.414 -2.889 12.951 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.048 -5.034 13.138 1.00 0.00 C ATOM 267 CE1 HIS A 18 -10.076 -3.120 14.208 1.00 0.00 C ATOM 268 NE2 HIS A 18 -9.850 -4.413 14.346 1.00 0.00 N ATOM 0 H HIS A 18 -9.937 -1.981 8.644 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.014 -2.959 10.427 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.654 -3.599 10.604 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.958 -5.206 10.544 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.939 -6.089 12.934 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.998 -2.378 14.989 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.573 -4.876 15.211 1.00 0.00 H new ATOM 277 N ALA A 19 -7.964 -4.551 8.405 1.00 0.00 N ATOM 278 CA ALA A 19 -7.096 -5.556 7.831 1.00 0.00 C ATOM 279 C ALA A 19 -6.003 -4.918 7.003 1.00 0.00 C ATOM 280 O ALA A 19 -6.276 -4.134 6.094 1.00 0.00 O ATOM 281 CB ALA A 19 -7.886 -6.502 6.946 1.00 0.00 C ATOM 0 H ALA A 19 -7.875 -3.629 7.978 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.649 -6.110 8.656 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.215 -7.250 6.524 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.655 -6.997 7.538 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.355 -5.939 6.139 1.00 0.00 H new ATOM 287 N CYS A 20 -4.774 -5.273 7.299 1.00 0.00 N ATOM 288 CA CYS A 20 -3.657 -4.753 6.539 1.00 0.00 C ATOM 289 C CYS A 20 -3.724 -5.317 5.123 1.00 0.00 C ATOM 290 O CYS A 20 -3.469 -6.499 4.892 1.00 0.00 O ATOM 291 CB CYS A 20 -2.315 -5.093 7.192 1.00 0.00 C ATOM 292 SG CYS A 20 -2.238 -4.757 8.981 1.00 0.00 S ATOM 0 H CYS A 20 -4.522 -5.913 8.052 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.727 -3.666 6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.101 -6.148 7.024 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.529 -4.525 6.694 1.00 0.00 H new ATOM 297 N ILE A 21 -4.125 -4.462 4.198 1.00 0.00 N ATOM 298 CA ILE A 21 -4.300 -4.831 2.798 1.00 0.00 C ATOM 299 C ILE A 21 -3.272 -4.156 1.902 1.00 0.00 C ATOM 300 O ILE A 21 -2.903 -3.009 2.131 1.00 0.00 O ATOM 301 CB ILE A 21 -5.699 -4.394 2.343 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.765 -5.125 3.159 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.915 -4.622 0.849 1.00 0.00 C ATOM 304 CD1 ILE A 21 -8.133 -4.484 3.091 1.00 0.00 C ATOM 0 H ILE A 21 -4.341 -3.485 4.396 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.172 -5.910 2.716 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.785 -3.321 2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.838 -6.153 2.805 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.446 -5.168 4.200 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.918 -4.298 0.573 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.180 -4.049 0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.801 -5.682 0.622 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.835 -5.059 3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.077 -3.465 3.473 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.475 -4.465 2.056 1.00 0.00 H new ATOM 316 N PRO A 22 -2.806 -4.849 0.852 1.00 0.00 N ATOM 317 CA PRO A 22 -1.826 -4.285 -0.077 1.00 0.00 C ATOM 318 C PRO A 22 -2.293 -2.970 -0.696 1.00 0.00 C ATOM 319 O PRO A 22 -3.468 -2.807 -1.025 1.00 0.00 O ATOM 320 CB PRO A 22 -1.669 -5.366 -1.156 1.00 0.00 C ATOM 321 CG PRO A 22 -2.846 -6.267 -0.985 1.00 0.00 C ATOM 322 CD PRO A 22 -3.181 -6.223 0.482 1.00 0.00 C ATOM 0 HA PRO A 22 -0.892 -4.041 0.429 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.652 -4.927 -2.153 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.734 -5.912 -1.032 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.688 -5.930 -1.589 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.611 -7.283 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.238 -6.418 0.663 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.618 -6.964 1.049 1.00 0.00 H new ATOM 330 N CYS A 23 -1.358 -2.034 -0.851 1.00 0.00 N ATOM 331 CA CYS A 23 -1.662 -0.723 -1.426 1.00 0.00 C ATOM 332 C CYS A 23 -1.468 -0.721 -2.939 1.00 0.00 C ATOM 333 O CYS A 23 -2.034 0.114 -3.636 1.00 0.00 O ATOM 334 CB CYS A 23 -0.771 0.363 -0.810 1.00 0.00 C ATOM 335 SG CYS A 23 -0.148 -0.010 0.862 1.00 0.00 S ATOM 0 H CYS A 23 -0.381 -2.159 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.707 -0.510 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.080 0.531 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.334 1.296 -0.772 1.00 0.00 H new ATOM 340 N GLN A 24 -0.649 -1.646 -3.436 1.00 0.00 N ATOM 341 CA GLN A 24 -0.357 -1.742 -4.873 1.00 0.00 C ATOM 342 C GLN A 24 -1.591 -1.471 -5.725 1.00 0.00 C ATOM 343 O GLN A 24 -1.558 -0.666 -6.656 1.00 0.00 O ATOM 344 CB GLN A 24 0.211 -3.123 -5.232 1.00 0.00 C ATOM 345 CG GLN A 24 0.894 -3.840 -4.078 1.00 0.00 C ATOM 346 CD GLN A 24 1.672 -5.062 -4.527 1.00 0.00 C ATOM 347 OE1 GLN A 24 2.903 -5.069 -4.510 1.00 0.00 O ATOM 348 NE2 GLN A 24 0.956 -6.103 -4.934 1.00 0.00 N ATOM 0 H GLN A 24 -0.172 -2.344 -2.866 1.00 0.00 H new ATOM 0 HA GLN A 24 0.388 -0.976 -5.089 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.599 -3.750 -5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.926 -3.008 -6.047 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.570 -3.149 -3.575 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.143 -4.141 -3.347 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.063 -6.054 -4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.425 -6.952 -5.249 1.00 0.00 H new ATOM 357 N LEU A 25 -2.667 -2.161 -5.403 1.00 0.00 N ATOM 358 CA LEU A 25 -3.925 -2.024 -6.135 1.00 0.00 C ATOM 359 C LEU A 25 -4.380 -0.566 -6.226 1.00 0.00 C ATOM 360 O LEU A 25 -5.093 -0.192 -7.157 1.00 0.00 O ATOM 361 CB LEU A 25 -5.020 -2.871 -5.479 1.00 0.00 C ATOM 362 CG LEU A 25 -5.032 -2.850 -3.946 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.296 -2.180 -3.427 1.00 0.00 C ATOM 364 CD2 LEU A 25 -4.914 -4.264 -3.391 1.00 0.00 C ATOM 0 H LEU A 25 -2.702 -2.830 -4.633 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.748 -2.381 -7.149 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.989 -2.525 -5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.907 -3.903 -5.811 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.173 -2.272 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.284 -2.176 -2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.341 -1.154 -3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.169 -2.729 -3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.924 -4.229 -2.302 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.753 -4.864 -3.743 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.980 -4.712 -3.731 1.00 0.00 H new ATOM 376 N ARG A 26 -3.979 0.252 -5.257 1.00 0.00 N ATOM 377 CA ARG A 26 -4.371 1.662 -5.246 1.00 0.00 C ATOM 378 C ARG A 26 -3.176 2.609 -5.212 1.00 0.00 C ATOM 379 O ARG A 26 -3.343 3.826 -5.238 1.00 0.00 O ATOM 380 CB ARG A 26 -5.277 1.948 -4.051 1.00 0.00 C ATOM 381 CG ARG A 26 -6.417 0.953 -3.898 1.00 0.00 C ATOM 382 CD ARG A 26 -7.773 1.641 -3.942 1.00 0.00 C ATOM 383 NE ARG A 26 -8.228 1.850 -5.314 1.00 0.00 N ATOM 384 CZ ARG A 26 -9.494 2.097 -5.646 1.00 0.00 C ATOM 385 NH1 ARG A 26 -10.432 2.164 -4.710 1.00 0.00 N ATOM 386 NH2 ARG A 26 -9.822 2.278 -6.918 1.00 0.00 N ATOM 0 H ARG A 26 -3.388 -0.031 -4.475 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.906 1.843 -6.178 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.677 1.942 -3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.692 2.951 -4.153 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.360 0.209 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.310 0.419 -2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.505 1.038 -3.404 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.711 2.601 -3.429 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.536 1.804 -6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.185 2.026 -3.730 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.400 2.354 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.105 2.228 -7.642 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.791 2.467 -7.173 1.00 0.00 H new ATOM 400 N CYS A 27 -1.988 2.038 -5.146 1.00 0.00 N ATOM 401 CA CYS A 27 -0.734 2.799 -5.097 1.00 0.00 C ATOM 402 C CYS A 27 -0.858 4.061 -4.238 1.00 0.00 C ATOM 403 O CYS A 27 -0.511 4.049 -3.058 1.00 0.00 O ATOM 404 CB CYS A 27 -0.258 3.158 -6.506 1.00 0.00 C ATOM 405 SG CYS A 27 1.533 3.482 -6.616 1.00 0.00 S ATOM 0 H CYS A 27 -1.855 1.027 -5.124 1.00 0.00 H new ATOM 0 HA CYS A 27 0.010 2.155 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.513 2.344 -7.184 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.799 4.040 -6.849 1.00 0.00 H new ATOM 410 N SER A 28 -1.351 5.149 -4.832 1.00 0.00 N ATOM 411 CA SER A 28 -1.511 6.392 -4.132 1.00 0.00 C ATOM 412 C SER A 28 -2.768 7.130 -4.585 1.00 0.00 C ATOM 413 O SER A 28 -2.708 8.287 -5.000 1.00 0.00 O ATOM 414 CB SER A 28 -0.277 7.268 -4.331 1.00 0.00 C ATOM 415 OG SER A 28 -0.519 8.601 -3.912 1.00 0.00 O ATOM 0 H SER A 28 -1.645 5.178 -5.808 1.00 0.00 H new ATOM 0 HA SER A 28 -1.623 6.170 -3.071 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.560 6.854 -3.769 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.011 7.261 -5.382 1.00 0.00 H new ATOM 0 HG SER A 28 -1.211 9.002 -4.479 1.00 0.00 H new ATOM 421 N SER A 29 -3.907 6.453 -4.489 1.00 0.00 N ATOM 422 CA SER A 29 -5.182 7.041 -4.871 1.00 0.00 C ATOM 423 C SER A 29 -6.326 6.322 -4.175 1.00 0.00 C ATOM 424 O SER A 29 -6.311 5.101 -4.021 1.00 0.00 O ATOM 425 CB SER A 29 -5.383 6.989 -6.381 1.00 0.00 C ATOM 426 OG SER A 29 -4.364 7.701 -7.060 1.00 0.00 O ATOM 0 H SER A 29 -3.971 5.494 -4.149 1.00 0.00 H new ATOM 0 HA SER A 29 -5.172 8.086 -4.561 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.388 5.951 -6.714 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.356 7.410 -6.635 1.00 0.00 H new ATOM 0 HG SER A 29 -4.517 7.649 -8.027 1.00 0.00 H new ATOM 432 N ASN A 30 -7.312 7.096 -3.749 1.00 0.00 N ATOM 433 CA ASN A 30 -8.475 6.554 -3.053 1.00 0.00 C ATOM 434 C ASN A 30 -8.050 5.685 -1.869 1.00 0.00 C ATOM 435 O ASN A 30 -8.824 4.859 -1.386 1.00 0.00 O ATOM 436 CB ASN A 30 -9.335 5.735 -4.017 1.00 0.00 C ATOM 437 CG ASN A 30 -10.244 6.605 -4.864 1.00 0.00 C ATOM 438 OD1 ASN A 30 -9.861 7.056 -5.943 1.00 0.00 O ATOM 439 ND2 ASN A 30 -11.456 6.845 -4.377 1.00 0.00 N ATOM 0 H ASN A 30 -7.332 8.108 -3.873 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.061 7.391 -2.673 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.687 5.149 -4.669 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.940 5.028 -3.449 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.111 7.424 -4.902 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.732 6.450 -3.478 1.00 0.00 H new ATOM 446 N THR A 31 -6.817 5.887 -1.407 1.00 0.00 N ATOM 447 CA THR A 31 -6.273 5.134 -0.296 1.00 0.00 C ATOM 448 C THR A 31 -4.940 5.735 0.159 1.00 0.00 C ATOM 449 O THR A 31 -3.880 5.211 -0.183 1.00 0.00 O ATOM 450 CB THR A 31 -6.067 3.673 -0.699 1.00 0.00 C ATOM 451 OG1 THR A 31 -7.297 3.066 -1.053 1.00 0.00 O ATOM 452 CG2 THR A 31 -5.439 2.828 0.389 1.00 0.00 C ATOM 0 H THR A 31 -6.175 6.577 -1.796 1.00 0.00 H new ATOM 0 HA THR A 31 -6.982 5.182 0.530 1.00 0.00 H new ATOM 0 HB THR A 31 -5.385 3.709 -1.548 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.039 3.629 -0.748 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.323 1.804 0.033 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.462 3.235 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.080 2.835 1.271 1.00 0.00 H new ATOM 460 N PRO A 32 -4.956 6.853 0.920 1.00 0.00 N ATOM 461 CA PRO A 32 -3.728 7.504 1.389 1.00 0.00 C ATOM 462 C PRO A 32 -2.691 6.503 1.900 1.00 0.00 C ATOM 463 O PRO A 32 -2.807 5.986 3.011 1.00 0.00 O ATOM 464 CB PRO A 32 -4.203 8.424 2.530 1.00 0.00 C ATOM 465 CG PRO A 32 -5.661 8.138 2.709 1.00 0.00 C ATOM 466 CD PRO A 32 -6.142 7.589 1.378 1.00 0.00 C ATOM 0 HA PRO A 32 -3.228 8.040 0.582 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.650 8.224 3.448 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.039 9.472 2.280 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.822 7.417 3.510 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.206 9.042 2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.010 6.939 1.492 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -6.426 8.382 0.686 1.00 0.00 H new ATOM 474 N PRO A 33 -1.660 6.214 1.083 1.00 0.00 N ATOM 475 CA PRO A 33 -0.601 5.270 1.442 1.00 0.00 C ATOM 476 C PRO A 33 0.484 5.899 2.292 1.00 0.00 C ATOM 477 O PRO A 33 1.567 6.209 1.805 1.00 0.00 O ATOM 478 CB PRO A 33 -0.043 4.867 0.082 1.00 0.00 C ATOM 479 CG PRO A 33 -0.187 6.098 -0.743 1.00 0.00 C ATOM 480 CD PRO A 33 -1.445 6.779 -0.266 1.00 0.00 C ATOM 0 HA PRO A 33 -0.975 4.441 2.043 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.999 4.554 0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.598 4.032 -0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.678 6.750 -0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.256 5.851 -1.802 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.326 7.862 -0.232 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.287 6.572 -0.926 1.00 0.00 H new ATOM 488 N LEU A 34 0.196 6.077 3.569 1.00 0.00 N ATOM 489 CA LEU A 34 1.181 6.661 4.468 1.00 0.00 C ATOM 490 C LEU A 34 2.383 5.733 4.608 1.00 0.00 C ATOM 491 O LEU A 34 3.525 6.173 4.483 1.00 0.00 O ATOM 492 CB LEU A 34 0.572 6.998 5.838 1.00 0.00 C ATOM 493 CG LEU A 34 -0.765 7.740 5.791 1.00 0.00 C ATOM 494 CD1 LEU A 34 -1.215 8.114 7.195 1.00 0.00 C ATOM 495 CD2 LEU A 34 -0.658 8.981 4.917 1.00 0.00 C ATOM 0 H LEU A 34 -0.694 5.832 4.003 1.00 0.00 H new ATOM 0 HA LEU A 34 1.520 7.601 4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.436 6.071 6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.286 7.603 6.396 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.511 7.076 5.354 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.168 8.641 7.143 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.332 7.210 7.792 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.468 8.759 7.657 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.619 9.495 4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.102 9.648 5.324 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.380 8.690 3.904 1.00 0.00 H new ATOM 507 N THR A 35 2.131 4.445 4.828 1.00 0.00 N ATOM 508 CA THR A 35 3.206 3.481 4.936 1.00 0.00 C ATOM 509 C THR A 35 3.536 2.909 3.558 1.00 0.00 C ATOM 510 O THR A 35 4.369 2.012 3.436 1.00 0.00 O ATOM 511 CB THR A 35 2.818 2.354 5.893 1.00 0.00 C ATOM 512 OG1 THR A 35 3.870 1.413 6.014 1.00 0.00 O ATOM 513 CG2 THR A 35 1.578 1.602 5.460 1.00 0.00 C ATOM 0 H THR A 35 1.195 4.053 4.933 1.00 0.00 H new ATOM 0 HA THR A 35 4.088 3.985 5.332 1.00 0.00 H new ATOM 0 HB THR A 35 2.614 2.842 6.846 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.434 1.448 5.213 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.358 0.816 6.183 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.735 2.291 5.405 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.746 1.157 4.480 1.00 0.00 H new ATOM 521 N CYS A 36 2.868 3.423 2.517 1.00 0.00 N ATOM 522 CA CYS A 36 3.101 2.937 1.162 1.00 0.00 C ATOM 523 C CYS A 36 3.574 4.044 0.219 1.00 0.00 C ATOM 524 O CYS A 36 4.028 3.763 -0.890 1.00 0.00 O ATOM 525 CB CYS A 36 1.834 2.279 0.608 1.00 0.00 C ATOM 526 SG CYS A 36 1.823 0.462 0.757 1.00 0.00 S ATOM 0 H CYS A 36 2.172 4.165 2.590 1.00 0.00 H new ATOM 0 HA CYS A 36 3.900 2.198 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.968 2.682 1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.725 2.549 -0.442 1.00 0.00 H new ATOM 531 N GLN A 37 3.475 5.301 0.651 1.00 0.00 N ATOM 532 CA GLN A 37 3.902 6.427 -0.177 1.00 0.00 C ATOM 533 C GLN A 37 5.295 6.188 -0.752 1.00 0.00 C ATOM 534 O GLN A 37 5.631 6.686 -1.825 1.00 0.00 O ATOM 535 CB GLN A 37 3.887 7.724 0.635 1.00 0.00 C ATOM 536 CG GLN A 37 3.319 8.912 -0.125 1.00 0.00 C ATOM 537 CD GLN A 37 4.053 10.203 0.180 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.911 10.638 -0.587 1.00 0.00 O ATOM 539 NE2 GLN A 37 3.717 10.823 1.306 1.00 0.00 N ATOM 0 H GLN A 37 3.105 5.564 1.564 1.00 0.00 H new ATOM 0 HA GLN A 37 3.199 6.518 -1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.301 7.569 1.541 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.904 7.957 0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.371 8.713 -1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.265 9.029 0.126 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.999 10.426 1.912 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.177 11.696 1.564 1.00 0.00 H new ATOM 548 N ARG A 38 6.094 5.414 -0.030 1.00 0.00 N ATOM 549 CA ARG A 38 7.449 5.096 -0.458 1.00 0.00 C ATOM 550 C ARG A 38 7.427 3.965 -1.484 1.00 0.00 C ATOM 551 O ARG A 38 8.218 3.945 -2.419 1.00 0.00 O ATOM 552 CB ARG A 38 8.305 4.732 0.770 1.00 0.00 C ATOM 553 CG ARG A 38 9.289 3.585 0.563 1.00 0.00 C ATOM 554 CD ARG A 38 10.602 4.074 -0.023 1.00 0.00 C ATOM 555 NE ARG A 38 11.525 4.513 1.021 1.00 0.00 N ATOM 556 CZ ARG A 38 12.846 4.578 0.868 1.00 0.00 C ATOM 557 NH1 ARG A 38 13.406 4.242 -0.287 1.00 0.00 N ATOM 558 NH2 ARG A 38 13.609 4.981 1.874 1.00 0.00 N ATOM 0 H ARG A 38 5.825 4.993 0.859 1.00 0.00 H new ATOM 0 HA ARG A 38 7.896 5.966 -0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.863 5.616 1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 38 7.639 4.473 1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.477 3.090 1.516 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.848 2.842 -0.101 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.062 3.275 -0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.410 4.898 -0.710 1.00 0.00 H new ATOM 0 HE ARG A 38 11.133 4.786 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.824 3.931 -1.065 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.419 4.294 -0.397 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.184 5.241 2.764 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.621 5.031 1.758 1.00 0.00 H new ATOM 572 N TYR A 39 6.511 3.026 -1.307 1.00 0.00 N ATOM 573 CA TYR A 39 6.393 1.905 -2.221 1.00 0.00 C ATOM 574 C TYR A 39 5.700 2.329 -3.504 1.00 0.00 C ATOM 575 O TYR A 39 6.071 1.893 -4.594 1.00 0.00 O ATOM 576 CB TYR A 39 5.629 0.760 -1.556 1.00 0.00 C ATOM 577 CG TYR A 39 5.570 -0.500 -2.386 1.00 0.00 C ATOM 578 CD1 TYR A 39 4.541 -0.706 -3.295 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.543 -1.484 -2.261 1.00 0.00 C ATOM 580 CE1 TYR A 39 4.483 -1.856 -4.056 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.491 -2.637 -3.018 1.00 0.00 C ATOM 582 CZ TYR A 39 5.459 -2.819 -3.915 1.00 0.00 C ATOM 583 OH TYR A 39 5.405 -3.967 -4.672 1.00 0.00 O ATOM 0 H TYR A 39 5.840 3.019 -0.539 1.00 0.00 H new ATOM 0 HA TYR A 39 7.395 1.558 -2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.098 0.531 -0.599 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.613 1.090 -1.342 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.774 0.046 -3.408 1.00 0.00 H new ATOM 0 HD2 TYR A 39 7.353 -1.344 -1.560 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.676 -2.001 -4.759 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.255 -3.393 -2.909 1.00 0.00 H new ATOM 0 HH TYR A 39 4.508 -4.358 -4.610 1.00 0.00 H new ATOM 593 N CYS A 40 4.703 3.195 -3.376 1.00 0.00 N ATOM 594 CA CYS A 40 3.981 3.682 -4.543 1.00 0.00 C ATOM 595 C CYS A 40 4.949 4.352 -5.509 1.00 0.00 C ATOM 596 O CYS A 40 4.774 4.275 -6.725 1.00 0.00 O ATOM 597 CB CYS A 40 2.868 4.656 -4.144 1.00 0.00 C ATOM 598 SG CYS A 40 1.800 5.177 -5.529 1.00 0.00 S ATOM 0 H CYS A 40 4.379 3.571 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 40 3.515 2.829 -5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.249 4.189 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.318 5.541 -3.694 1.00 0.00 H new ATOM 603 N ASN A 41 5.987 4.988 -4.968 1.00 0.00 N ATOM 604 CA ASN A 41 6.977 5.634 -5.812 1.00 0.00 C ATOM 605 C ASN A 41 7.766 4.590 -6.586 1.00 0.00 C ATOM 606 O ASN A 41 8.410 4.896 -7.589 1.00 0.00 O ATOM 607 CB ASN A 41 7.908 6.560 -5.004 1.00 0.00 C ATOM 608 CG ASN A 41 8.794 5.845 -3.996 1.00 0.00 C ATOM 609 OD1 ASN A 41 8.833 6.226 -2.827 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.539 4.834 -4.434 1.00 0.00 N ATOM 0 H ASN A 41 6.159 5.067 -3.966 1.00 0.00 H new ATOM 0 HA ASN A 41 6.450 6.268 -6.524 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.542 7.111 -5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.299 7.294 -4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.167 4.349 -3.794 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.482 4.544 -5.410 1.00 0.00 H new ATOM 617 N ALA A 42 7.695 3.351 -6.115 1.00 0.00 N ATOM 618 CA ALA A 42 8.385 2.244 -6.763 1.00 0.00 C ATOM 619 C ALA A 42 7.390 1.328 -7.466 1.00 0.00 C ATOM 620 O ALA A 42 7.638 0.136 -7.643 1.00 0.00 O ATOM 621 CB ALA A 42 9.214 1.465 -5.755 1.00 0.00 C ATOM 0 H ALA A 42 7.165 3.088 -5.284 1.00 0.00 H new ATOM 0 HA ALA A 42 9.060 2.654 -7.514 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.721 0.643 -6.259 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.954 2.126 -5.304 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.562 1.067 -4.978 1.00 0.00 H new ATOM 627 N SER A 43 6.266 1.908 -7.865 1.00 0.00 N ATOM 628 CA SER A 43 5.219 1.170 -8.556 1.00 0.00 C ATOM 629 C SER A 43 4.626 2.003 -9.691 1.00 0.00 C ATOM 630 O SER A 43 4.283 1.472 -10.747 1.00 0.00 O ATOM 631 CB SER A 43 4.118 0.763 -7.576 1.00 0.00 C ATOM 632 OG SER A 43 4.428 -0.466 -6.942 1.00 0.00 O ATOM 0 H SER A 43 6.056 2.896 -7.720 1.00 0.00 H new ATOM 0 HA SER A 43 5.664 0.271 -8.982 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.990 1.542 -6.824 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.170 0.673 -8.106 1.00 0.00 H new ATOM 0 HG SER A 43 4.288 -0.380 -5.976 1.00 0.00 H new ATOM 638 N VAL A 44 4.506 3.310 -9.459 1.00 0.00 N ATOM 639 CA VAL A 44 3.955 4.237 -10.448 1.00 0.00 C ATOM 640 C VAL A 44 2.647 3.718 -11.031 1.00 0.00 C ATOM 641 O VAL A 44 2.450 3.688 -12.246 1.00 0.00 O ATOM 642 CB VAL A 44 4.965 4.538 -11.581 1.00 0.00 C ATOM 643 CG1 VAL A 44 5.230 3.305 -12.436 1.00 0.00 C ATOM 644 CG2 VAL A 44 4.471 5.695 -12.436 1.00 0.00 C ATOM 0 H VAL A 44 4.786 3.755 -8.585 1.00 0.00 H new ATOM 0 HA VAL A 44 3.751 5.170 -9.923 1.00 0.00 H new ATOM 0 HB VAL A 44 5.911 4.824 -11.121 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.944 3.553 -13.221 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.639 2.511 -11.812 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.297 2.968 -12.887 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.192 5.895 -13.229 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.509 5.436 -12.877 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.358 6.584 -11.815 1.00 0.00 H new ATOM 654 N THR A 45 1.753 3.328 -10.137 1.00 0.00 N ATOM 655 CA THR A 45 0.442 2.817 -10.517 1.00 0.00 C ATOM 656 C THR A 45 0.556 1.472 -11.241 1.00 0.00 C ATOM 657 O THR A 45 0.135 0.443 -10.713 1.00 0.00 O ATOM 658 CB THR A 45 -0.305 3.857 -11.373 1.00 0.00 C ATOM 659 OG1 THR A 45 -1.181 4.621 -10.565 1.00 0.00 O ATOM 660 CG2 THR A 45 -1.133 3.264 -12.497 1.00 0.00 C ATOM 0 H THR A 45 1.913 3.356 -9.130 1.00 0.00 H new ATOM 0 HA THR A 45 -0.136 2.642 -9.610 1.00 0.00 H new ATOM 0 HB THR A 45 0.481 4.466 -11.819 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.648 5.279 -11.121 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.625 4.065 -13.049 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.484 2.705 -13.171 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.886 2.595 -12.080 1.00 0.00 H new ATOM 668 N ASN A 46 1.124 1.479 -12.447 1.00 0.00 N ATOM 669 CA ASN A 46 1.279 0.248 -13.219 1.00 0.00 C ATOM 670 C ASN A 46 1.874 0.526 -14.601 1.00 0.00 C ATOM 671 O ASN A 46 1.156 0.903 -15.527 1.00 0.00 O ATOM 672 CB ASN A 46 -0.073 -0.455 -13.372 1.00 0.00 C ATOM 673 CG ASN A 46 -0.189 -1.682 -12.490 1.00 0.00 C ATOM 674 OD1 ASN A 46 0.814 -2.231 -12.033 1.00 0.00 O ATOM 675 ND2 ASN A 46 -1.419 -2.120 -12.245 1.00 0.00 N ATOM 0 H ASN A 46 1.481 2.316 -12.907 1.00 0.00 H new ATOM 0 HA ASN A 46 1.967 -0.400 -12.675 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.873 0.243 -13.125 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.213 -0.745 -14.413 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -1.560 -2.942 -11.658 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.222 -1.634 -12.644 1.00 0.00 H new ATOM 682 N SER A 47 3.184 0.330 -14.737 1.00 0.00 N ATOM 683 CA SER A 47 3.862 0.551 -16.011 1.00 0.00 C ATOM 684 C SER A 47 3.713 1.998 -16.475 1.00 0.00 C ATOM 685 O SER A 47 3.006 2.280 -17.442 1.00 0.00 O ATOM 686 CB SER A 47 3.308 -0.400 -17.075 1.00 0.00 C ATOM 687 OG SER A 47 3.805 -1.714 -16.893 1.00 0.00 O ATOM 0 H SER A 47 3.795 0.019 -13.982 1.00 0.00 H new ATOM 0 HA SER A 47 4.923 0.350 -15.866 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.219 -0.410 -17.027 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.580 -0.039 -18.067 1.00 0.00 H new ATOM 0 HG SER A 47 3.435 -2.302 -17.584 1.00 0.00 H new ATOM 693 N VAL A 48 4.375 2.910 -15.764 1.00 0.00 N ATOM 694 CA VAL A 48 4.328 4.330 -16.069 1.00 0.00 C ATOM 695 C VAL A 48 2.908 4.815 -16.254 1.00 0.00 C ATOM 696 O VAL A 48 2.343 4.781 -17.347 1.00 0.00 O ATOM 697 CB VAL A 48 5.156 4.730 -17.295 1.00 0.00 C ATOM 698 CG1 VAL A 48 6.642 4.700 -16.970 1.00 0.00 C ATOM 699 CG2 VAL A 48 4.845 3.856 -18.501 1.00 0.00 C ATOM 0 H VAL A 48 4.959 2.679 -14.960 1.00 0.00 H new ATOM 0 HA VAL A 48 4.775 4.812 -15.200 1.00 0.00 H new ATOM 0 HB VAL A 48 4.879 5.751 -17.559 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.213 4.987 -17.853 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.851 5.398 -16.160 1.00 0.00 H new ATOM 0 HG13 VAL A 48 6.927 3.693 -16.664 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.454 4.174 -19.347 1.00 0.00 H new ATOM 0 HG22 VAL A 48 5.068 2.816 -18.264 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.790 3.951 -18.757 1.00 0.00 H new ATOM 709 N LYS A 49 2.356 5.272 -15.157 1.00 0.00 N ATOM 710 CA LYS A 49 0.994 5.795 -15.122 1.00 0.00 C ATOM 711 C LYS A 49 0.006 4.805 -15.733 1.00 0.00 C ATOM 712 O LYS A 49 0.360 3.665 -16.036 1.00 0.00 O ATOM 713 CB LYS A 49 0.923 7.133 -15.863 1.00 0.00 C ATOM 714 CG LYS A 49 0.856 8.337 -14.937 1.00 0.00 C ATOM 715 CD LYS A 49 2.162 9.116 -14.936 1.00 0.00 C ATOM 716 CE LYS A 49 2.487 9.656 -13.552 1.00 0.00 C ATOM 717 NZ LYS A 49 3.875 10.190 -13.477 1.00 0.00 N ATOM 0 H LYS A 49 2.832 5.296 -14.255 1.00 0.00 H new ATOM 0 HA LYS A 49 0.719 5.948 -14.078 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.797 7.229 -16.508 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.047 7.134 -16.511 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.042 8.991 -15.248 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.629 8.005 -13.924 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.972 8.471 -15.276 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.095 9.942 -15.644 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.780 10.445 -13.295 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.363 8.863 -12.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.058 10.549 -12.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.551 9.431 -13.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.987 10.964 -14.163 1.00 0.00 H new HETATM 731 N CY1 A 50 -1.235 5.249 -15.913 1.00 0.00 N HETATM 732 CA CY1 A 50 -2.277 4.405 -16.489 1.00 0.00 C HETATM 733 CB CY1 A 50 -3.241 3.933 -15.400 1.00 0.00 C HETATM 734 SG CY1 A 50 -4.261 2.545 -15.934 1.00 0.00 S HETATM 735 CD CY1 A 50 -3.686 1.211 -14.866 1.00 0.00 C HETATM 736 NE CY1 A 50 -3.497 -0.011 -15.641 1.00 0.00 N HETATM 737 CZ CY1 A 50 -4.249 -1.100 -15.510 1.00 0.00 C HETATM 738 OAC CY1 A 50 -5.188 -1.198 -14.722 1.00 0.00 O HETATM 739 CM CY1 A 50 -3.882 -2.262 -16.413 1.00 0.00 C HETATM 740 C CY1 A 50 -3.045 5.156 -17.572 1.00 0.00 C HETATM 741 O CY1 A 50 -4.083 5.759 -17.299 1.00 0.00 O HETATM 0 HM3 CY1 A 50 -3.968 -1.954 -17.455 1.00 0.00 H new HETATM 0 HM2 CY1 A 50 -2.857 -2.571 -16.209 1.00 0.00 H new HETATM 0 HM1 CY1 A 50 -4.557 -3.097 -16.224 1.00 0.00 H new HETATM 0 HE CY1 A 50 -2.741 -0.031 -16.326 1.00 0.00 H new HETATM 0 HD3 CY1 A 50 -2.748 1.496 -14.389 1.00 0.00 H new HETATM 0 HD2 CY1 A 50 -4.409 1.036 -14.069 1.00 0.00 H new HETATM 0 HB3 CY1 A 50 -2.672 3.643 -14.517 1.00 0.00 H new HETATM 0 HB2 CY1 A 50 -3.886 4.761 -15.106 1.00 0.00 H new HETATM 0 HA CY1 A 50 -1.798 3.536 -16.941 1.00 0.00 H new HETATM 752 N NH2 A 51 -2.549 5.129 -18.804 1.00 0.00 N TER 755 NH2 A 51