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 30 ASN : amide:sc= -0.244 X(o=0.16,f=0.27) USER MOD Set 1.2: A 31 THR OG1 : rot -9:sc= 0.406 USER MOD Set 2.1: A 24 GLN : amide:sc= 0 K(o=-0.67,f=-3.4!) USER MOD Set 2.2: A 43 SER OG : rot 136:sc= 0.946 USER MOD Set 2.3: A 46 ASN : amide:sc= -1.62 K(o=-0.67,f=0.69) USER MOD Single : A 1 LEU N :NH3+ -175:sc= 0 (180deg=-0.0264) USER MOD Single : A 2 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.0058) USER MOD Single : A 3 MET CE :methyl -127:sc= -3.8! (180deg=-5.51!) USER MOD Single : A 6 GLN : amide:sc= -0.903 X(o=-0.9,f=-0.88) USER MOD Single : A 8 SER OG : rot 116:sc= 1.23 USER MOD Single : A 9 GLN : amide:sc= -0.0306 X(o=-0.031,f=0) USER MOD Single : A 10 ASN : amide:sc= -3.76! C(o=-3.8!,f=-5.4!) USER MOD Single : A 12 TYR OH : rot 30:sc= -0.274 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 150:sc= 0.239 USER MOD Single : A 35 THR OG1 : rot -31:sc= 0.675 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.08! X(o=-1.1!,f=-0.99) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot -19:sc= 1.65 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.192 -9.360 17.363 1.00 0.00 N ATOM 2 CA LEU A 1 -2.061 -10.369 18.024 1.00 0.00 C ATOM 3 C LEU A 1 -3.145 -10.870 17.074 1.00 0.00 C ATOM 4 O LEU A 1 -3.423 -12.068 17.011 1.00 0.00 O ATOM 5 CB LEU A 1 -2.691 -9.731 19.266 1.00 0.00 C ATOM 6 CG LEU A 1 -2.391 -10.446 20.584 1.00 0.00 C ATOM 7 CD1 LEU A 1 -2.896 -11.880 20.542 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.898 -10.414 20.879 1.00 0.00 C ATOM 0 H1 LEU A 1 -0.414 -9.100 18.002 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.801 -9.760 16.486 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.753 -8.514 17.137 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.458 -11.230 18.312 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.344 -8.701 19.342 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.772 -9.694 19.128 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.912 -9.923 21.385 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.673 -12.372 21.489 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.973 -11.882 20.377 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.404 -12.415 19.730 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.702 -10.927 21.820 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.357 -10.913 20.075 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.564 -9.379 20.954 1.00 0.00 H new ATOM 22 N GLN A 2 -3.754 -9.948 16.336 1.00 0.00 N ATOM 23 CA GLN A 2 -4.805 -10.302 15.389 1.00 0.00 C ATOM 24 C GLN A 2 -4.541 -9.687 14.019 1.00 0.00 C ATOM 25 O GLN A 2 -4.556 -8.467 13.859 1.00 0.00 O ATOM 26 CB GLN A 2 -6.168 -9.845 15.902 1.00 0.00 C ATOM 27 CG GLN A 2 -6.202 -8.385 16.325 1.00 0.00 C ATOM 28 CD GLN A 2 -7.272 -8.101 17.361 1.00 0.00 C ATOM 29 OE1 GLN A 2 -8.167 -7.287 17.138 1.00 0.00 O ATOM 30 NE2 GLN A 2 -7.183 -8.774 18.502 1.00 0.00 N ATOM 0 H GLN A 2 -3.538 -8.952 16.375 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.806 -11.387 15.289 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -6.913 -10.006 15.122 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.455 -10.467 16.750 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.229 -8.105 16.728 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.376 -7.761 15.448 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -6.423 -9.440 18.644 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.874 -8.625 19.237 1.00 0.00 H new ATOM 39 N MET A 3 -4.302 -10.547 13.035 1.00 0.00 N ATOM 40 CA MET A 3 -4.032 -10.106 11.665 1.00 0.00 C ATOM 41 C MET A 3 -2.655 -9.473 11.528 1.00 0.00 C ATOM 42 O MET A 3 -2.216 -9.164 10.420 1.00 0.00 O ATOM 43 CB MET A 3 -5.105 -9.121 11.198 1.00 0.00 C ATOM 44 CG MET A 3 -5.145 -8.933 9.689 1.00 0.00 C ATOM 45 SD MET A 3 -5.456 -10.474 8.804 1.00 0.00 S ATOM 46 CE MET A 3 -3.782 -11.032 8.497 1.00 0.00 C ATOM 0 H MET A 3 -4.289 -11.559 13.159 1.00 0.00 H new ATOM 0 HA MET A 3 -4.054 -10.994 11.033 1.00 0.00 H new ATOM 0 HB2 MET A 3 -6.080 -9.471 11.538 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.930 -8.155 11.671 1.00 0.00 H new ATOM 0 HG2 MET A 3 -5.922 -8.211 9.437 1.00 0.00 H new ATOM 0 HG3 MET A 3 -4.197 -8.511 9.354 1.00 0.00 H new ATOM 0 HE1 MET A 3 -3.656 -11.238 7.434 1.00 0.00 H new ATOM 0 HE2 MET A 3 -3.079 -10.257 8.802 1.00 0.00 H new ATOM 0 HE3 MET A 3 -3.591 -11.941 9.068 1.00 0.00 H new ATOM 56 N ALA A 4 -1.975 -9.281 12.645 1.00 0.00 N ATOM 57 CA ALA A 4 -0.653 -8.684 12.628 1.00 0.00 C ATOM 58 C ALA A 4 0.431 -9.760 12.576 1.00 0.00 C ATOM 59 O ALA A 4 1.173 -9.956 13.538 1.00 0.00 O ATOM 60 CB ALA A 4 -0.488 -7.810 13.854 1.00 0.00 C ATOM 0 H ALA A 4 -2.317 -9.530 13.573 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.547 -8.071 11.733 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.504 -7.358 13.848 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.245 -7.025 13.846 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.604 -8.417 14.752 1.00 0.00 H new ATOM 66 N GLY A 5 0.516 -10.460 11.446 1.00 0.00 N ATOM 67 CA GLY A 5 1.508 -11.509 11.293 1.00 0.00 C ATOM 68 C GLY A 5 1.187 -12.449 10.147 1.00 0.00 C ATOM 69 O GLY A 5 1.461 -13.647 10.220 1.00 0.00 O ATOM 0 H GLY A 5 -0.085 -10.318 10.634 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.486 -11.058 11.126 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.574 -12.080 12.219 1.00 0.00 H new ATOM 73 N GLN A 6 0.612 -11.901 9.080 1.00 0.00 N ATOM 74 CA GLN A 6 0.258 -12.681 7.908 1.00 0.00 C ATOM 75 C GLN A 6 -0.405 -11.787 6.874 1.00 0.00 C ATOM 76 O GLN A 6 -1.609 -11.870 6.628 1.00 0.00 O ATOM 77 CB GLN A 6 -0.659 -13.850 8.285 1.00 0.00 C ATOM 78 CG GLN A 6 -0.213 -15.182 7.703 1.00 0.00 C ATOM 79 CD GLN A 6 0.964 -15.779 8.449 1.00 0.00 C ATOM 80 OE1 GLN A 6 0.792 -16.451 9.466 1.00 0.00 O ATOM 81 NE2 GLN A 6 2.169 -15.532 7.948 1.00 0.00 N ATOM 0 H GLN A 6 0.381 -10.910 9.008 1.00 0.00 H new ATOM 0 HA GLN A 6 1.169 -13.099 7.479 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.701 -13.933 9.371 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.671 -13.633 7.942 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.047 -15.883 7.728 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.057 -15.045 6.656 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.264 -14.970 7.102 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.999 -15.905 8.409 1.00 0.00 H new ATOM 90 N CYS A 7 0.404 -10.920 6.291 1.00 0.00 N ATOM 91 CA CYS A 7 -0.069 -9.974 5.287 1.00 0.00 C ATOM 92 C CYS A 7 0.925 -9.842 4.144 1.00 0.00 C ATOM 93 O CYS A 7 2.137 -9.873 4.360 1.00 0.00 O ATOM 94 CB CYS A 7 -0.287 -8.602 5.929 1.00 0.00 C ATOM 95 SG CYS A 7 -1.702 -8.547 7.074 1.00 0.00 S ATOM 0 H CYS A 7 1.401 -10.849 6.496 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.010 -10.351 4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.616 -8.315 6.467 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.438 -7.862 5.143 1.00 0.00 H new ATOM 100 N SER A 8 0.411 -9.676 2.928 1.00 0.00 N ATOM 101 CA SER A 8 1.271 -9.510 1.766 1.00 0.00 C ATOM 102 C SER A 8 2.294 -8.421 2.047 1.00 0.00 C ATOM 103 O SER A 8 2.012 -7.472 2.771 1.00 0.00 O ATOM 104 CB SER A 8 0.447 -9.152 0.528 1.00 0.00 C ATOM 105 OG SER A 8 -0.742 -9.920 0.465 1.00 0.00 O ATOM 0 H SER A 8 -0.588 -9.653 2.725 1.00 0.00 H new ATOM 0 HA SER A 8 1.785 -10.451 1.570 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.197 -8.091 0.548 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.041 -9.323 -0.370 1.00 0.00 H new ATOM 0 HG SER A 8 -1.519 -9.327 0.536 1.00 0.00 H new ATOM 111 N GLN A 9 3.487 -8.568 1.504 1.00 0.00 N ATOM 112 CA GLN A 9 4.542 -7.598 1.742 1.00 0.00 C ATOM 113 C GLN A 9 4.064 -6.166 1.570 1.00 0.00 C ATOM 114 O GLN A 9 3.445 -5.805 0.570 1.00 0.00 O ATOM 115 CB GLN A 9 5.746 -7.872 0.839 1.00 0.00 C ATOM 116 CG GLN A 9 6.767 -8.814 1.455 1.00 0.00 C ATOM 117 CD GLN A 9 7.431 -9.709 0.427 1.00 0.00 C ATOM 118 OE1 GLN A 9 7.558 -10.916 0.628 1.00 0.00 O ATOM 119 NE2 GLN A 9 7.859 -9.118 -0.683 1.00 0.00 N ATOM 0 H GLN A 9 3.751 -9.345 0.898 1.00 0.00 H new ATOM 0 HA GLN A 9 4.846 -7.713 2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.395 -8.295 -0.102 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.234 -6.927 0.601 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.530 -8.230 1.970 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.277 -9.432 2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.732 -8.114 -0.807 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.314 -9.669 -1.411 1.00 0.00 H new ATOM 128 N ASN A 10 4.372 -5.363 2.580 1.00 0.00 N ATOM 129 CA ASN A 10 4.007 -3.961 2.604 1.00 0.00 C ATOM 130 C ASN A 10 2.502 -3.771 2.540 1.00 0.00 C ATOM 131 O ASN A 10 2.017 -2.776 1.998 1.00 0.00 O ATOM 132 CB ASN A 10 4.693 -3.202 1.466 1.00 0.00 C ATOM 133 CG ASN A 10 5.799 -2.293 1.970 1.00 0.00 C ATOM 134 OD1 ASN A 10 5.695 -1.069 1.886 1.00 0.00 O ATOM 135 ND2 ASN A 10 6.862 -2.885 2.505 1.00 0.00 N ATOM 0 H ASN A 10 4.884 -5.671 3.407 1.00 0.00 H new ATOM 0 HA ASN A 10 4.351 -3.551 3.553 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.107 -3.915 0.753 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.953 -2.608 0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.632 -2.322 2.866 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.908 -3.903 2.555 1.00 0.00 H new ATOM 142 N GLU A 11 1.761 -4.711 3.109 1.00 0.00 N ATOM 143 CA GLU A 11 0.308 -4.580 3.121 1.00 0.00 C ATOM 144 C GLU A 11 -0.109 -3.543 4.143 1.00 0.00 C ATOM 145 O GLU A 11 0.538 -3.394 5.180 1.00 0.00 O ATOM 146 CB GLU A 11 -0.385 -5.918 3.383 1.00 0.00 C ATOM 147 CG GLU A 11 -1.489 -6.221 2.382 1.00 0.00 C ATOM 148 CD GLU A 11 -1.933 -7.670 2.410 1.00 0.00 C ATOM 149 OE1 GLU A 11 -1.742 -8.331 3.451 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.472 -8.144 1.388 1.00 0.00 O ATOM 0 H GLU A 11 2.127 -5.551 3.557 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.008 -4.249 2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.356 -6.717 3.352 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.805 -5.912 4.389 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.346 -5.580 2.590 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.141 -5.973 1.379 1.00 0.00 H new ATOM 157 N TYR A 12 -1.186 -2.808 3.852 1.00 0.00 N ATOM 158 CA TYR A 12 -1.637 -1.772 4.783 1.00 0.00 C ATOM 159 C TYR A 12 -2.941 -2.152 5.454 1.00 0.00 C ATOM 160 O TYR A 12 -3.970 -2.323 4.804 1.00 0.00 O ATOM 161 CB TYR A 12 -1.744 -0.404 4.102 1.00 0.00 C ATOM 162 CG TYR A 12 -3.014 -0.169 3.313 1.00 0.00 C ATOM 163 CD1 TYR A 12 -4.156 0.319 3.933 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.063 -0.416 1.948 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.312 0.551 3.216 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.216 -0.189 1.224 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.338 0.294 1.861 1.00 0.00 C ATOM 168 OH TYR A 12 -6.489 0.525 1.143 1.00 0.00 O ATOM 0 H TYR A 12 -1.747 -2.906 3.006 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.878 -1.692 5.561 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.662 0.370 4.865 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.893 -0.283 3.432 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.140 0.520 4.994 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.185 -0.792 1.444 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.192 0.932 3.713 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.238 -0.389 0.163 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.990 1.260 1.555 1.00 0.00 H new ATOM 178 N PHE A 13 -2.871 -2.284 6.770 1.00 0.00 N ATOM 179 CA PHE A 13 -4.018 -2.658 7.588 1.00 0.00 C ATOM 180 C PHE A 13 -4.855 -1.440 7.956 1.00 0.00 C ATOM 181 O PHE A 13 -4.570 -0.754 8.937 1.00 0.00 O ATOM 182 CB PHE A 13 -3.526 -3.363 8.856 1.00 0.00 C ATOM 183 CG PHE A 13 -4.625 -3.836 9.764 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.178 -5.096 9.605 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.100 -3.022 10.779 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.188 -5.535 10.441 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.110 -3.455 11.618 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.655 -4.713 11.448 1.00 0.00 C ATOM 0 H PHE A 13 -2.015 -2.135 7.304 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.651 -3.333 7.012 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.914 -4.218 8.569 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.881 -2.681 9.410 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.816 -5.743 8.819 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.677 -2.038 10.917 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.611 -6.519 10.307 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.472 -2.811 12.405 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.445 -5.053 12.101 1.00 0.00 H new ATOM 198 N ASP A 14 -5.899 -1.185 7.175 1.00 0.00 N ATOM 199 CA ASP A 14 -6.784 -0.055 7.436 1.00 0.00 C ATOM 200 C ASP A 14 -7.560 -0.285 8.719 1.00 0.00 C ATOM 201 O ASP A 14 -8.536 -1.026 8.734 1.00 0.00 O ATOM 202 CB ASP A 14 -7.755 0.153 6.272 1.00 0.00 C ATOM 203 CG ASP A 14 -7.841 1.606 5.844 1.00 0.00 C ATOM 204 OD1 ASP A 14 -7.760 2.488 6.724 1.00 0.00 O ATOM 205 OD2 ASP A 14 -7.992 1.860 4.631 1.00 0.00 O ATOM 0 H ASP A 14 -6.153 -1.743 6.359 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.172 0.841 7.542 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.438 -0.455 5.424 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.746 -0.197 6.562 1.00 0.00 H new ATOM 210 N SER A 15 -7.125 0.355 9.798 1.00 0.00 N ATOM 211 CA SER A 15 -7.791 0.210 11.084 1.00 0.00 C ATOM 212 C SER A 15 -9.293 0.434 10.946 1.00 0.00 C ATOM 213 O SER A 15 -10.081 -0.053 11.758 1.00 0.00 O ATOM 214 CB SER A 15 -7.205 1.189 12.103 1.00 0.00 C ATOM 215 OG SER A 15 -7.251 2.519 11.617 1.00 0.00 O ATOM 0 H SER A 15 -6.317 0.977 9.807 1.00 0.00 H new ATOM 0 HA SER A 15 -7.625 -0.808 11.438 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.760 1.121 13.038 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.173 0.915 12.324 1.00 0.00 H new ATOM 0 HG SER A 15 -6.872 3.125 12.287 1.00 0.00 H new ATOM 221 N LEU A 16 -9.685 1.161 9.905 1.00 0.00 N ATOM 222 CA LEU A 16 -11.095 1.432 9.657 1.00 0.00 C ATOM 223 C LEU A 16 -11.746 0.256 8.935 1.00 0.00 C ATOM 224 O LEU A 16 -12.949 0.025 9.060 1.00 0.00 O ATOM 225 CB LEU A 16 -11.255 2.708 8.828 1.00 0.00 C ATOM 226 CG LEU A 16 -12.510 3.528 9.136 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.756 2.668 8.993 1.00 0.00 C ATOM 228 CD2 LEU A 16 -12.428 4.123 10.533 1.00 0.00 C ATOM 0 H LEU A 16 -9.048 1.572 9.222 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.591 1.572 10.617 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.380 3.338 8.987 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.266 2.438 7.772 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.573 4.346 8.418 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.639 3.267 9.216 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.822 2.290 7.973 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -13.701 1.830 9.688 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -13.329 4.703 10.735 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.341 3.321 11.266 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.555 4.773 10.601 1.00 0.00 H new ATOM 240 N LEU A 17 -10.940 -0.479 8.175 1.00 0.00 N ATOM 241 CA LEU A 17 -11.424 -1.627 7.419 1.00 0.00 C ATOM 242 C LEU A 17 -11.087 -2.947 8.113 1.00 0.00 C ATOM 243 O LEU A 17 -11.710 -3.972 7.837 1.00 0.00 O ATOM 244 CB LEU A 17 -10.806 -1.615 6.023 1.00 0.00 C ATOM 245 CG LEU A 17 -11.053 -0.338 5.219 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.237 -0.348 3.936 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.534 -0.182 4.909 1.00 0.00 C ATOM 0 H LEU A 17 -9.942 -0.297 8.067 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.509 -1.550 7.353 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.730 -1.765 6.117 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.199 -2.462 5.461 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.736 0.514 5.820 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.426 0.569 3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.177 -0.412 4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.523 -1.208 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.692 0.732 4.336 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.876 -1.038 4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.097 -0.128 5.841 1.00 0.00 H new ATOM 259 N HIS A 18 -10.087 -2.928 8.994 1.00 0.00 N ATOM 260 CA HIS A 18 -9.670 -4.139 9.691 1.00 0.00 C ATOM 261 C HIS A 18 -9.199 -5.174 8.682 1.00 0.00 C ATOM 262 O HIS A 18 -9.646 -6.322 8.682 1.00 0.00 O ATOM 263 CB HIS A 18 -10.817 -4.705 10.514 1.00 0.00 C ATOM 264 CG HIS A 18 -11.131 -3.906 11.741 1.00 0.00 C ATOM 265 ND1 HIS A 18 -12.010 -2.843 11.741 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.678 -4.018 13.012 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.083 -2.336 12.960 1.00 0.00 C ATOM 268 NE2 HIS A 18 -11.286 -3.031 13.748 1.00 0.00 N ATOM 0 H HIS A 18 -9.555 -2.093 9.239 1.00 0.00 H new ATOM 0 HA HIS A 18 -8.851 -3.889 10.365 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.708 -4.759 9.889 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.572 -5.725 10.809 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.971 -4.747 13.378 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -12.692 -1.496 13.259 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.144 -2.862 14.744 1.00 0.00 H new ATOM 277 N ALA A 19 -8.299 -4.741 7.819 1.00 0.00 N ATOM 278 CA ALA A 19 -7.753 -5.581 6.783 1.00 0.00 C ATOM 279 C ALA A 19 -6.506 -4.960 6.199 1.00 0.00 C ATOM 280 O ALA A 19 -6.473 -3.769 5.888 1.00 0.00 O ATOM 281 CB ALA A 19 -8.760 -5.786 5.666 1.00 0.00 C ATOM 0 H ALA A 19 -7.928 -3.791 7.822 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.510 -6.543 7.235 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.325 -6.423 4.896 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.656 -6.261 6.066 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.024 -4.821 5.232 1.00 0.00 H new ATOM 287 N CYS A 20 -5.502 -5.777 6.027 1.00 0.00 N ATOM 288 CA CYS A 20 -4.265 -5.320 5.438 1.00 0.00 C ATOM 289 C CYS A 20 -4.351 -5.432 3.917 1.00 0.00 C ATOM 290 O CYS A 20 -4.407 -6.528 3.358 1.00 0.00 O ATOM 291 CB CYS A 20 -3.068 -6.092 5.986 1.00 0.00 C ATOM 292 SG CYS A 20 -3.238 -7.901 5.918 1.00 0.00 S ATOM 0 H CYS A 20 -5.513 -6.764 6.285 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.115 -4.274 5.705 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.179 -5.803 5.426 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.904 -5.794 7.022 1.00 0.00 H new ATOM 297 N ILE A 21 -4.398 -4.276 3.268 1.00 0.00 N ATOM 298 CA ILE A 21 -4.519 -4.187 1.815 1.00 0.00 C ATOM 299 C ILE A 21 -3.196 -3.812 1.163 1.00 0.00 C ATOM 300 O ILE A 21 -2.437 -3.012 1.701 1.00 0.00 O ATOM 301 CB ILE A 21 -5.570 -3.119 1.446 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.970 -3.585 1.845 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.542 -2.767 -0.041 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.171 -3.696 3.338 1.00 0.00 C ATOM 0 H ILE A 21 -4.353 -3.370 3.734 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.822 -5.168 1.449 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.315 -2.217 2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.704 -2.889 1.439 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.164 -4.555 1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.299 -2.012 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.559 -2.377 -0.304 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.748 -3.661 -0.630 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.187 -4.032 3.544 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.461 -4.414 3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.010 -2.722 3.800 1.00 0.00 H new ATOM 316 N PRO A 22 -2.900 -4.373 -0.020 1.00 0.00 N ATOM 317 CA PRO A 22 -1.662 -4.062 -0.729 1.00 0.00 C ATOM 318 C PRO A 22 -1.681 -2.665 -1.344 1.00 0.00 C ATOM 319 O PRO A 22 -2.632 -2.286 -2.029 1.00 0.00 O ATOM 320 CB PRO A 22 -1.596 -5.134 -1.816 1.00 0.00 C ATOM 321 CG PRO A 22 -3.020 -5.479 -2.083 1.00 0.00 C ATOM 322 CD PRO A 22 -3.736 -5.342 -0.759 1.00 0.00 C ATOM 0 HA PRO A 22 -0.798 -4.063 -0.064 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.103 -4.760 -2.713 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.032 -6.005 -1.482 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.450 -4.812 -2.830 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.110 -6.493 -2.472 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.755 -4.978 -0.888 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.803 -6.296 -0.237 1.00 0.00 H new ATOM 330 N CYS A 23 -0.622 -1.906 -1.087 1.00 0.00 N ATOM 331 CA CYS A 23 -0.505 -0.539 -1.602 1.00 0.00 C ATOM 332 C CYS A 23 -0.617 -0.500 -3.123 1.00 0.00 C ATOM 333 O CYS A 23 -1.144 0.457 -3.689 1.00 0.00 O ATOM 334 CB CYS A 23 0.825 0.094 -1.173 1.00 0.00 C ATOM 335 SG CYS A 23 1.323 -0.284 0.539 1.00 0.00 S ATOM 0 H CYS A 23 0.172 -2.211 -0.524 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.331 0.033 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.609 -0.245 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.752 1.176 -1.286 1.00 0.00 H new ATOM 340 N GLN A 24 -0.107 -1.536 -3.781 1.00 0.00 N ATOM 341 CA GLN A 24 -0.146 -1.607 -5.245 1.00 0.00 C ATOM 342 C GLN A 24 -1.543 -1.305 -5.767 1.00 0.00 C ATOM 343 O GLN A 24 -1.712 -0.600 -6.762 1.00 0.00 O ATOM 344 CB GLN A 24 0.299 -2.988 -5.752 1.00 0.00 C ATOM 345 CG GLN A 24 1.154 -3.773 -4.771 1.00 0.00 C ATOM 346 CD GLN A 24 1.801 -4.989 -5.407 1.00 0.00 C ATOM 347 OE1 GLN A 24 2.904 -4.909 -5.946 1.00 0.00 O ATOM 348 NE2 GLN A 24 1.114 -6.124 -5.347 1.00 0.00 N ATOM 0 H GLN A 24 0.337 -2.336 -3.330 1.00 0.00 H new ATOM 0 HA GLN A 24 0.548 -0.855 -5.621 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.587 -3.575 -5.993 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.858 -2.858 -6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.930 -3.122 -4.368 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.537 -4.092 -3.931 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.202 -6.145 -4.890 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.498 -6.975 -5.758 1.00 0.00 H new ATOM 357 N LEU A 25 -2.533 -1.853 -5.088 1.00 0.00 N ATOM 358 CA LEU A 25 -3.925 -1.665 -5.467 1.00 0.00 C ATOM 359 C LEU A 25 -4.369 -0.211 -5.301 1.00 0.00 C ATOM 360 O LEU A 25 -5.420 0.181 -5.806 1.00 0.00 O ATOM 361 CB LEU A 25 -4.827 -2.579 -4.636 1.00 0.00 C ATOM 362 CG LEU A 25 -6.046 -3.133 -5.377 1.00 0.00 C ATOM 363 CD1 LEU A 25 -5.609 -4.004 -6.546 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.938 -3.919 -4.426 1.00 0.00 C ATOM 0 H LEU A 25 -2.399 -2.438 -4.263 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.014 -1.924 -6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.232 -3.416 -4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.172 -2.027 -3.762 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.621 -2.294 -5.770 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.489 -4.389 -7.061 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.013 -3.410 -7.239 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.012 -4.837 -6.176 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.800 -4.305 -4.971 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.375 -4.750 -4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.279 -3.265 -3.623 1.00 0.00 H new ATOM 376 N ARG A 26 -3.574 0.586 -4.588 1.00 0.00 N ATOM 377 CA ARG A 26 -3.918 1.989 -4.367 1.00 0.00 C ATOM 378 C ARG A 26 -2.859 2.940 -4.908 1.00 0.00 C ATOM 379 O ARG A 26 -3.024 4.160 -4.863 1.00 0.00 O ATOM 380 CB ARG A 26 -4.142 2.262 -2.881 1.00 0.00 C ATOM 381 CG ARG A 26 -5.104 1.287 -2.220 1.00 0.00 C ATOM 382 CD ARG A 26 -6.451 1.271 -2.925 1.00 0.00 C ATOM 383 NE ARG A 26 -7.188 2.516 -2.714 1.00 0.00 N ATOM 384 CZ ARG A 26 -7.956 2.755 -1.654 1.00 0.00 C ATOM 385 NH1 ARG A 26 -8.089 1.841 -0.699 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.594 3.913 -1.547 1.00 0.00 N ATOM 0 H ARG A 26 -2.698 0.289 -4.158 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.841 2.174 -4.916 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.183 2.220 -2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.525 3.275 -2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.674 0.285 -2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.242 1.563 -1.175 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.301 1.114 -3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.043 0.432 -2.560 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.109 3.246 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.601 0.949 -0.775 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.679 2.032 0.111 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.496 4.619 -2.277 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.183 4.098 -0.735 1.00 0.00 H new ATOM 400 N CYS A 27 -1.785 2.380 -5.418 1.00 0.00 N ATOM 401 CA CYS A 27 -0.700 3.179 -5.977 1.00 0.00 C ATOM 402 C CYS A 27 -1.085 3.734 -7.348 1.00 0.00 C ATOM 403 O CYS A 27 -0.481 4.692 -7.830 1.00 0.00 O ATOM 404 CB CYS A 27 0.587 2.354 -6.095 1.00 0.00 C ATOM 405 SG CYS A 27 1.349 1.898 -4.501 1.00 0.00 S ATOM 0 H CYS A 27 -1.633 1.372 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.520 4.011 -5.297 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.369 1.443 -6.652 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.312 2.919 -6.681 1.00 0.00 H new ATOM 410 N SER A 28 -2.086 3.118 -7.978 1.00 0.00 N ATOM 411 CA SER A 28 -2.542 3.534 -9.284 1.00 0.00 C ATOM 412 C SER A 28 -3.456 4.759 -9.219 1.00 0.00 C ATOM 413 O SER A 28 -4.120 5.098 -10.198 1.00 0.00 O ATOM 414 CB SER A 28 -3.264 2.382 -9.987 1.00 0.00 C ATOM 415 OG SER A 28 -4.453 2.031 -9.301 1.00 0.00 O ATOM 0 H SER A 28 -2.594 2.322 -7.591 1.00 0.00 H new ATOM 0 HA SER A 28 -1.658 3.816 -9.856 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.503 2.669 -11.011 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.604 1.516 -10.044 1.00 0.00 H new ATOM 0 HG SER A 28 -4.896 1.294 -9.771 1.00 0.00 H new ATOM 421 N SER A 29 -3.482 5.422 -8.069 1.00 0.00 N ATOM 422 CA SER A 29 -4.298 6.603 -7.880 1.00 0.00 C ATOM 423 C SER A 29 -3.435 7.845 -7.938 1.00 0.00 C ATOM 424 O SER A 29 -2.264 7.793 -8.316 1.00 0.00 O ATOM 425 CB SER A 29 -5.027 6.531 -6.537 1.00 0.00 C ATOM 426 OG SER A 29 -5.908 7.629 -6.374 1.00 0.00 O ATOM 0 H SER A 29 -2.939 5.153 -7.248 1.00 0.00 H new ATOM 0 HA SER A 29 -5.038 6.650 -8.679 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.588 5.599 -6.474 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.300 6.521 -5.725 1.00 0.00 H new ATOM 0 HG SER A 29 -6.668 7.359 -5.818 1.00 0.00 H new ATOM 432 N ASN A 30 -4.025 8.952 -7.556 1.00 0.00 N ATOM 433 CA ASN A 30 -3.339 10.216 -7.548 1.00 0.00 C ATOM 434 C ASN A 30 -2.203 10.166 -6.547 1.00 0.00 C ATOM 435 O ASN A 30 -1.029 10.183 -6.917 1.00 0.00 O ATOM 436 CB ASN A 30 -4.303 11.353 -7.204 1.00 0.00 C ATOM 437 CG ASN A 30 -3.878 12.675 -7.815 1.00 0.00 C ATOM 438 OD1 ASN A 30 -4.560 13.219 -8.683 1.00 0.00 O ATOM 439 ND2 ASN A 30 -2.744 13.198 -7.363 1.00 0.00 N ATOM 0 H ASN A 30 -4.994 8.999 -7.242 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.935 10.407 -8.542 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.302 11.098 -7.556 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.364 11.459 -6.121 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.407 14.085 -7.737 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.210 12.713 -6.642 1.00 0.00 H new ATOM 446 N THR A 31 -2.571 10.077 -5.275 1.00 0.00 N ATOM 447 CA THR A 31 -1.597 10.001 -4.200 1.00 0.00 C ATOM 448 C THR A 31 -2.264 9.724 -2.849 1.00 0.00 C ATOM 449 O THR A 31 -2.252 10.578 -1.962 1.00 0.00 O ATOM 450 CB THR A 31 -0.793 11.301 -4.128 1.00 0.00 C ATOM 451 OG1 THR A 31 0.002 11.472 -5.286 1.00 0.00 O ATOM 452 CG2 THR A 31 0.130 11.382 -2.929 1.00 0.00 C ATOM 0 H THR A 31 -3.542 10.056 -4.964 1.00 0.00 H new ATOM 0 HA THR A 31 -0.927 9.169 -4.418 1.00 0.00 H new ATOM 0 HB THR A 31 -1.544 12.086 -4.042 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.018 10.651 -5.820 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.666 12.331 -2.946 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.457 11.313 -2.013 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.845 10.560 -2.964 1.00 0.00 H new ATOM 460 N PRO A 32 -2.878 8.534 -2.665 1.00 0.00 N ATOM 461 CA PRO A 32 -3.550 8.176 -1.432 1.00 0.00 C ATOM 462 C PRO A 32 -2.784 7.180 -0.539 1.00 0.00 C ATOM 463 O PRO A 32 -3.399 6.512 0.291 1.00 0.00 O ATOM 464 CB PRO A 32 -4.819 7.516 -1.974 1.00 0.00 C ATOM 465 CG PRO A 32 -4.436 6.945 -3.319 1.00 0.00 C ATOM 466 CD PRO A 32 -3.016 7.441 -3.627 1.00 0.00 C ATOM 0 HA PRO A 32 -3.686 9.040 -0.781 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.172 6.734 -1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -5.627 8.241 -2.071 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.469 5.856 -3.299 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.134 7.271 -4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -2.267 6.663 -3.476 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -2.915 7.785 -4.657 1.00 0.00 H new ATOM 474 N PRO A 33 -1.445 7.042 -0.680 1.00 0.00 N ATOM 475 CA PRO A 33 -0.662 6.111 0.126 1.00 0.00 C ATOM 476 C PRO A 33 0.004 6.771 1.319 1.00 0.00 C ATOM 477 O PRO A 33 1.181 7.123 1.268 1.00 0.00 O ATOM 478 CB PRO A 33 0.387 5.676 -0.878 1.00 0.00 C ATOM 479 CG PRO A 33 0.710 6.939 -1.607 1.00 0.00 C ATOM 480 CD PRO A 33 -0.568 7.752 -1.629 1.00 0.00 C ATOM 0 HA PRO A 33 -1.265 5.314 0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.266 5.259 -0.386 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.005 4.909 -1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.510 7.484 -1.106 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.054 6.727 -2.619 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.393 8.783 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.003 7.788 -2.628 1.00 0.00 H new ATOM 488 N LEU A 34 -0.741 6.932 2.399 1.00 0.00 N ATOM 489 CA LEU A 34 -0.161 7.550 3.591 1.00 0.00 C ATOM 490 C LEU A 34 0.873 6.626 4.226 1.00 0.00 C ATOM 491 O LEU A 34 2.007 7.041 4.466 1.00 0.00 O ATOM 492 CB LEU A 34 -1.208 8.033 4.628 1.00 0.00 C ATOM 493 CG LEU A 34 -2.492 7.202 4.826 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.190 5.873 5.506 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.489 7.996 5.660 1.00 0.00 C ATOM 0 H LEU A 34 -1.719 6.655 2.482 1.00 0.00 H new ATOM 0 HA LEU A 34 0.337 8.457 3.249 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.708 8.104 5.594 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.508 9.043 4.349 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.918 6.990 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.115 5.310 5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.497 5.299 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.742 6.057 6.482 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.396 7.408 5.800 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.051 8.223 6.632 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.734 8.925 5.146 1.00 0.00 H new ATOM 507 N THR A 35 0.512 5.371 4.463 1.00 0.00 N ATOM 508 CA THR A 35 1.449 4.419 5.021 1.00 0.00 C ATOM 509 C THR A 35 2.172 3.686 3.892 1.00 0.00 C ATOM 510 O THR A 35 2.924 2.743 4.137 1.00 0.00 O ATOM 511 CB THR A 35 0.725 3.417 5.923 1.00 0.00 C ATOM 512 OG1 THR A 35 1.652 2.557 6.561 1.00 0.00 O ATOM 513 CG2 THR A 35 -0.270 2.551 5.180 1.00 0.00 C ATOM 0 H THR A 35 -0.418 4.996 4.277 1.00 0.00 H new ATOM 0 HA THR A 35 2.180 4.957 5.625 1.00 0.00 H new ATOM 0 HB THR A 35 0.182 4.022 6.649 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.427 2.420 5.977 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.747 1.864 5.879 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.028 3.183 4.718 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.248 1.982 4.408 1.00 0.00 H new ATOM 521 N CYS A 36 1.931 4.119 2.647 1.00 0.00 N ATOM 522 CA CYS A 36 2.555 3.486 1.495 1.00 0.00 C ATOM 523 C CYS A 36 3.278 4.491 0.599 1.00 0.00 C ATOM 524 O CYS A 36 3.883 4.105 -0.400 1.00 0.00 O ATOM 525 CB CYS A 36 1.504 2.732 0.683 1.00 0.00 C ATOM 526 SG CYS A 36 0.727 1.351 1.580 1.00 0.00 S ATOM 0 H CYS A 36 1.313 4.898 2.421 1.00 0.00 H new ATOM 0 HA CYS A 36 3.303 2.790 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.729 3.432 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.968 2.347 -0.225 1.00 0.00 H new ATOM 531 N GLN A 37 3.214 5.778 0.942 1.00 0.00 N ATOM 532 CA GLN A 37 3.867 6.807 0.137 1.00 0.00 C ATOM 533 C GLN A 37 5.306 6.426 -0.190 1.00 0.00 C ATOM 534 O GLN A 37 5.853 6.844 -1.209 1.00 0.00 O ATOM 535 CB GLN A 37 3.830 8.156 0.857 1.00 0.00 C ATOM 536 CG GLN A 37 3.406 9.312 -0.035 1.00 0.00 C ATOM 537 CD GLN A 37 3.699 10.664 0.584 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.808 11.185 0.472 1.00 0.00 O ATOM 539 NE2 GLN A 37 2.702 11.241 1.245 1.00 0.00 N ATOM 0 H GLN A 37 2.722 6.129 1.763 1.00 0.00 H new ATOM 0 HA GLN A 37 3.318 6.891 -0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.144 8.089 1.701 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.818 8.367 1.266 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.922 9.235 -0.992 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.338 9.235 -0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.798 10.774 1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.840 12.151 1.684 1.00 0.00 H new ATOM 548 N ARG A 38 5.910 5.622 0.673 1.00 0.00 N ATOM 549 CA ARG A 38 7.278 5.176 0.468 1.00 0.00 C ATOM 550 C ARG A 38 7.306 4.012 -0.521 1.00 0.00 C ATOM 551 O ARG A 38 8.239 3.875 -1.311 1.00 0.00 O ATOM 552 CB ARG A 38 7.905 4.776 1.812 1.00 0.00 C ATOM 553 CG ARG A 38 8.794 3.542 1.750 1.00 0.00 C ATOM 554 CD ARG A 38 9.606 3.376 3.025 1.00 0.00 C ATOM 555 NE ARG A 38 10.766 4.263 3.047 1.00 0.00 N ATOM 556 CZ ARG A 38 11.935 3.973 2.476 1.00 0.00 C ATOM 557 NH1 ARG A 38 12.102 2.824 1.832 1.00 0.00 N ATOM 558 NH2 ARG A 38 12.939 4.837 2.547 1.00 0.00 N ATOM 0 H ARG A 38 5.473 5.265 1.523 1.00 0.00 H new ATOM 0 HA ARG A 38 7.865 5.992 0.047 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.493 5.613 2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 38 7.107 4.598 2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.179 2.656 1.591 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.467 3.620 0.896 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.974 3.583 3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.938 2.341 3.113 1.00 0.00 H new ATOM 0 HE ARG A 38 10.676 5.158 3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.333 2.157 1.772 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.999 2.609 1.397 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.816 5.722 3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.834 4.616 2.110 1.00 0.00 H new ATOM 572 N TYR A 39 6.272 3.177 -0.470 1.00 0.00 N ATOM 573 CA TYR A 39 6.174 2.024 -1.350 1.00 0.00 C ATOM 574 C TYR A 39 5.643 2.404 -2.723 1.00 0.00 C ATOM 575 O TYR A 39 6.172 1.960 -3.742 1.00 0.00 O ATOM 576 CB TYR A 39 5.285 0.947 -0.725 1.00 0.00 C ATOM 577 CG TYR A 39 5.535 -0.431 -1.292 1.00 0.00 C ATOM 578 CD1 TYR A 39 6.494 -1.267 -0.736 1.00 0.00 C ATOM 579 CD2 TYR A 39 4.825 -0.888 -2.394 1.00 0.00 C ATOM 580 CE1 TYR A 39 6.736 -2.522 -1.259 1.00 0.00 C ATOM 581 CE2 TYR A 39 5.063 -2.141 -2.926 1.00 0.00 C ATOM 582 CZ TYR A 39 6.019 -2.954 -2.354 1.00 0.00 C ATOM 583 OH TYR A 39 6.258 -4.202 -2.880 1.00 0.00 O ATOM 0 H TYR A 39 5.489 3.281 0.175 1.00 0.00 H new ATOM 0 HA TYR A 39 7.181 1.628 -1.479 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.453 0.926 0.352 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.239 1.213 -0.880 1.00 0.00 H new ATOM 0 HD1 TYR A 39 7.060 -0.930 0.120 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.075 -0.254 -2.843 1.00 0.00 H new ATOM 0 HE1 TYR A 39 7.483 -3.161 -0.812 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.504 -2.482 -3.785 1.00 0.00 H new ATOM 0 HH TYR A 39 5.668 -4.352 -3.648 1.00 0.00 H new ATOM 593 N CYS A 40 4.605 3.228 -2.757 1.00 0.00 N ATOM 594 CA CYS A 40 4.034 3.650 -4.030 1.00 0.00 C ATOM 595 C CYS A 40 5.079 4.403 -4.842 1.00 0.00 C ATOM 596 O CYS A 40 5.202 4.199 -6.049 1.00 0.00 O ATOM 597 CB CYS A 40 2.791 4.520 -3.824 1.00 0.00 C ATOM 598 SG CYS A 40 1.273 3.600 -3.392 1.00 0.00 S ATOM 0 H CYS A 40 4.146 3.613 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 40 3.727 2.759 -4.577 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.998 5.243 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.607 5.088 -4.736 1.00 0.00 H new ATOM 603 N ASN A 41 5.846 5.255 -4.170 1.00 0.00 N ATOM 604 CA ASN A 41 6.890 6.009 -4.840 1.00 0.00 C ATOM 605 C ASN A 41 8.059 5.096 -5.192 1.00 0.00 C ATOM 606 O ASN A 41 8.921 5.448 -5.997 1.00 0.00 O ATOM 607 CB ASN A 41 7.342 7.201 -3.979 1.00 0.00 C ATOM 608 CG ASN A 41 8.720 7.020 -3.364 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.613 7.843 -3.562 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.896 5.941 -2.614 1.00 0.00 N ATOM 0 H ASN A 41 5.763 5.437 -3.170 1.00 0.00 H new ATOM 0 HA ASN A 41 6.488 6.413 -5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.343 8.102 -4.593 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.616 7.359 -3.182 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.800 5.767 -2.174 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.127 5.285 -2.477 1.00 0.00 H new ATOM 617 N ALA A 42 8.062 3.911 -4.595 1.00 0.00 N ATOM 618 CA ALA A 42 9.100 2.926 -4.854 1.00 0.00 C ATOM 619 C ALA A 42 8.512 1.712 -5.556 1.00 0.00 C ATOM 620 O ALA A 42 9.039 0.603 -5.470 1.00 0.00 O ATOM 621 CB ALA A 42 9.791 2.519 -3.560 1.00 0.00 C ATOM 0 H ALA A 42 7.354 3.610 -3.926 1.00 0.00 H new ATOM 0 HA ALA A 42 9.847 3.375 -5.509 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.564 1.782 -3.777 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.245 3.396 -3.099 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.059 2.088 -2.877 1.00 0.00 H new ATOM 627 N SER A 43 7.410 1.945 -6.257 1.00 0.00 N ATOM 628 CA SER A 43 6.723 0.897 -6.993 1.00 0.00 C ATOM 629 C SER A 43 6.418 1.349 -8.419 1.00 0.00 C ATOM 630 O SER A 43 6.473 0.552 -9.356 1.00 0.00 O ATOM 631 CB SER A 43 5.428 0.505 -6.279 1.00 0.00 C ATOM 632 OG SER A 43 5.634 -0.606 -5.423 1.00 0.00 O ATOM 0 H SER A 43 6.970 2.862 -6.330 1.00 0.00 H new ATOM 0 HA SER A 43 7.378 0.027 -7.038 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.058 1.351 -5.700 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.662 0.264 -7.016 1.00 0.00 H new ATOM 0 HG SER A 43 5.188 -0.445 -4.565 1.00 0.00 H new ATOM 638 N VAL A 44 6.094 2.631 -8.578 1.00 0.00 N ATOM 639 CA VAL A 44 5.782 3.184 -9.892 1.00 0.00 C ATOM 640 C VAL A 44 4.588 2.469 -10.515 1.00 0.00 C ATOM 641 O VAL A 44 4.690 1.897 -11.601 1.00 0.00 O ATOM 642 CB VAL A 44 6.989 3.083 -10.845 1.00 0.00 C ATOM 643 CG1 VAL A 44 6.706 3.819 -12.146 1.00 0.00 C ATOM 644 CG2 VAL A 44 8.243 3.627 -10.178 1.00 0.00 C ATOM 0 H VAL A 44 6.041 3.304 -7.814 1.00 0.00 H new ATOM 0 HA VAL A 44 5.536 4.236 -9.746 1.00 0.00 H new ATOM 0 HB VAL A 44 7.157 2.032 -11.079 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.570 3.737 -12.806 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.835 3.378 -12.631 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.510 4.870 -11.934 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.085 3.547 -10.866 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.089 4.673 -9.912 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.455 3.051 -9.277 1.00 0.00 H new ATOM 654 N THR A 45 3.458 2.510 -9.814 1.00 0.00 N ATOM 655 CA THR A 45 2.223 1.876 -10.277 1.00 0.00 C ATOM 656 C THR A 45 2.275 0.350 -10.145 1.00 0.00 C ATOM 657 O THR A 45 1.244 -0.318 -10.237 1.00 0.00 O ATOM 658 CB THR A 45 1.934 2.271 -11.725 1.00 0.00 C ATOM 659 OG1 THR A 45 1.792 3.675 -11.842 1.00 0.00 O ATOM 660 CG2 THR A 45 0.681 1.634 -12.285 1.00 0.00 C ATOM 0 H THR A 45 3.371 2.981 -8.913 1.00 0.00 H new ATOM 0 HA THR A 45 1.415 2.233 -9.638 1.00 0.00 H new ATOM 0 HB THR A 45 2.789 1.910 -12.297 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.609 3.909 -12.776 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.537 1.958 -13.316 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.780 0.549 -12.256 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.179 1.935 -11.687 1.00 0.00 H new ATOM 668 N ASN A 46 3.466 -0.197 -9.926 1.00 0.00 N ATOM 669 CA ASN A 46 3.633 -1.640 -9.782 1.00 0.00 C ATOM 670 C ASN A 46 3.203 -2.375 -11.046 1.00 0.00 C ATOM 671 O ASN A 46 2.681 -3.488 -10.984 1.00 0.00 O ATOM 672 CB ASN A 46 2.838 -2.148 -8.577 1.00 0.00 C ATOM 673 CG ASN A 46 3.680 -2.227 -7.318 1.00 0.00 C ATOM 674 OD1 ASN A 46 4.744 -2.846 -7.306 1.00 0.00 O ATOM 675 ND2 ASN A 46 3.209 -1.593 -6.251 1.00 0.00 N ATOM 0 H ASN A 46 4.331 0.337 -9.844 1.00 0.00 H new ATOM 0 HA ASN A 46 4.692 -1.842 -9.619 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.989 -1.488 -8.402 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.433 -3.135 -8.802 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.734 -1.607 -5.377 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.322 -1.092 -6.306 1.00 0.00 H new ATOM 682 N SER A 47 3.445 -1.746 -12.187 1.00 0.00 N ATOM 683 CA SER A 47 3.104 -2.329 -13.483 1.00 0.00 C ATOM 684 C SER A 47 1.618 -2.675 -13.578 1.00 0.00 C ATOM 685 O SER A 47 1.100 -3.449 -12.777 1.00 0.00 O ATOM 686 CB SER A 47 3.945 -3.585 -13.730 1.00 0.00 C ATOM 687 OG SER A 47 3.364 -4.720 -13.113 1.00 0.00 O ATOM 0 H SER A 47 3.879 -0.825 -12.244 1.00 0.00 H new ATOM 0 HA SER A 47 3.322 -1.583 -14.247 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.038 -3.758 -14.802 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.953 -3.433 -13.343 1.00 0.00 H new ATOM 0 HG SER A 47 2.738 -4.430 -12.417 1.00 0.00 H new ATOM 693 N VAL A 48 0.950 -2.109 -14.583 1.00 0.00 N ATOM 694 CA VAL A 48 -0.467 -2.354 -14.822 1.00 0.00 C ATOM 695 C VAL A 48 -0.973 -1.470 -15.948 1.00 0.00 C ATOM 696 O VAL A 48 -1.298 -0.301 -15.746 1.00 0.00 O ATOM 697 CB VAL A 48 -1.354 -2.105 -13.594 1.00 0.00 C ATOM 698 CG1 VAL A 48 -1.477 -3.358 -12.740 1.00 0.00 C ATOM 699 CG2 VAL A 48 -0.846 -0.926 -12.777 1.00 0.00 C ATOM 0 H VAL A 48 1.378 -1.469 -15.252 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.538 -3.411 -15.079 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.352 -1.852 -13.952 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.111 -3.150 -11.878 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.920 -4.159 -13.331 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.488 -3.664 -12.398 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.495 -0.775 -11.914 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.169 -1.130 -12.436 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.848 -0.028 -13.394 1.00 0.00 H new ATOM 709 N LYS A 49 -1.034 -2.049 -17.125 1.00 0.00 N ATOM 710 CA LYS A 49 -1.500 -1.347 -18.317 1.00 0.00 C ATOM 711 C LYS A 49 -0.609 -0.147 -18.632 1.00 0.00 C ATOM 712 O LYS A 49 -0.249 0.624 -17.744 1.00 0.00 O ATOM 713 CB LYS A 49 -2.949 -0.891 -18.132 1.00 0.00 C ATOM 714 CG LYS A 49 -3.851 -1.243 -19.303 1.00 0.00 C ATOM 715 CD LYS A 49 -5.259 -1.580 -18.839 1.00 0.00 C ATOM 716 CE LYS A 49 -5.342 -2.993 -18.287 1.00 0.00 C ATOM 717 NZ LYS A 49 -6.750 -3.455 -18.148 1.00 0.00 N ATOM 0 H LYS A 49 -0.764 -3.018 -17.292 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.449 -2.039 -19.157 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -3.351 -1.344 -17.226 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.965 0.189 -17.983 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.887 -0.406 -20.000 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.432 -2.091 -19.844 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.570 -0.870 -18.072 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.953 -1.473 -19.673 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.801 -3.672 -18.946 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.850 -3.032 -17.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.762 -4.423 -17.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.260 -2.822 -17.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.213 -3.443 -19.079 1.00 0.00 H new HETATM 731 N CY1 A 50 -0.261 0.006 -19.906 1.00 0.00 N HETATM 732 CA CY1 A 50 0.586 1.112 -20.338 1.00 0.00 C HETATM 733 CB CY1 A 50 2.021 0.907 -19.845 1.00 0.00 C HETATM 734 SG CY1 A 50 2.737 2.416 -19.168 1.00 0.00 S HETATM 735 CD CY1 A 50 4.507 2.109 -19.323 1.00 0.00 C HETATM 736 NE CY1 A 50 4.802 0.707 -19.044 1.00 0.00 N HETATM 737 CZ CY1 A 50 5.504 0.286 -17.996 1.00 0.00 C HETATM 738 OAC CY1 A 50 5.984 1.031 -17.143 1.00 0.00 O HETATM 739 CM CY1 A 50 5.695 -1.215 -17.896 1.00 0.00 C HETATM 740 C CY1 A 50 0.569 1.247 -21.857 1.00 0.00 C HETATM 741 O CY1 A 50 1.083 0.384 -22.568 1.00 0.00 O HETATM 0 HM3 CY1 A 50 4.722 -1.702 -17.829 1.00 0.00 H new HETATM 0 HM2 CY1 A 50 6.220 -1.575 -18.781 1.00 0.00 H new HETATM 0 HM1 CY1 A 50 6.280 -1.449 -17.007 1.00 0.00 H new HETATM 0 HE CY1 A 50 4.447 0.006 -19.694 1.00 0.00 H new HETATM 0 HD3 CY1 A 50 4.841 2.365 -20.328 1.00 0.00 H new HETATM 0 HD2 CY1 A 50 5.056 2.748 -18.632 1.00 0.00 H new HETATM 0 HB3 CY1 A 50 2.032 0.129 -19.082 1.00 0.00 H new HETATM 0 HB2 CY1 A 50 2.639 0.553 -20.670 1.00 0.00 H new HETATM 0 HA CY1 A 50 0.191 2.031 -19.906 1.00 0.00 H new HETATM 752 N NH2 A 51 -0.017 2.324 -22.369 1.00 0.00 N TER 755 NH2 A 51