USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 496 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 16 THR OG1 : rot 180:sc= -0.0754 USER MOD Set 1.2: A 65 ASN : amide:sc= -4.74! C(o=-4.8!,f=-9.5!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -146:sc= 0.186 (180deg=0.0999) USER MOD Single : A 2 GLN : amide:sc= -1.24 K(o=-1.2,f=-7.2!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -140:sc= -1.94! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.757 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.82 F(o=-3.4!,f=-1.8) USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.828) USER MOD Single : A 28 SER OG : rot -135:sc= -1.86 USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.19 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0045 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 66:sc= 0.0502 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 67 ASN : amide:sc= -5.83 K(o=-5.8,f=-12!) USER MOD Single : A 68 HIS : no HE2:sc= -1.09! X(o=-1.1!,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.128 11.379 -3.497 1.00 0.00 N ATOM 2 CA MET A 1 9.450 11.202 -2.053 1.00 0.00 C ATOM 3 C MET A 1 9.954 9.784 -1.809 1.00 0.00 C ATOM 4 O MET A 1 10.193 9.026 -2.726 1.00 0.00 O ATOM 5 CB MET A 1 8.192 11.421 -1.213 1.00 0.00 C ATOM 6 CG MET A 1 7.930 12.919 -1.074 1.00 0.00 C ATOM 7 SD MET A 1 6.675 13.198 0.199 1.00 0.00 S ATOM 8 CE MET A 1 7.812 13.468 1.579 1.00 0.00 C ATOM 0 H1 MET A 1 9.344 12.355 -3.784 1.00 0.00 H new ATOM 0 H2 MET A 1 9.697 10.718 -4.063 1.00 0.00 H new ATOM 0 H3 MET A 1 8.118 11.188 -3.653 1.00 0.00 H new ATOM 0 HA MET A 1 10.216 11.925 -1.772 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.338 10.933 -1.683 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.315 10.969 -0.229 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.852 13.437 -0.810 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.595 13.330 -2.026 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.242 13.663 2.487 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.429 12.581 1.721 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.451 14.323 1.362 1.00 0.00 H new ATOM 20 N GLN A 2 10.091 9.418 -0.569 1.00 0.00 N ATOM 21 CA GLN A 2 10.546 8.051 -0.248 1.00 0.00 C ATOM 22 C GLN A 2 9.425 7.350 0.509 1.00 0.00 C ATOM 23 O GLN A 2 9.068 7.745 1.601 1.00 0.00 O ATOM 24 CB GLN A 2 11.807 8.100 0.620 1.00 0.00 C ATOM 25 CG GLN A 2 12.767 9.161 0.077 1.00 0.00 C ATOM 26 CD GLN A 2 13.227 10.066 1.222 1.00 0.00 C ATOM 27 OE1 GLN A 2 12.682 10.016 2.307 1.00 0.00 O ATOM 28 NE2 GLN A 2 14.213 10.897 1.025 1.00 0.00 N ATOM 0 H GLN A 2 9.905 10.014 0.238 1.00 0.00 H new ATOM 0 HA GLN A 2 10.785 7.512 -1.164 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.541 8.330 1.652 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.294 7.125 0.626 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.627 8.683 -0.391 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.273 9.753 -0.693 1.00 0.00 H new ATOM 0 HE21 GLN A 2 14.670 10.939 0.114 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.527 11.505 1.782 1.00 0.00 H new ATOM 37 N CYS A 3 8.851 6.328 -0.055 1.00 0.00 N ATOM 38 CA CYS A 3 7.746 5.642 0.658 1.00 0.00 C ATOM 39 C CYS A 3 7.803 4.137 0.383 1.00 0.00 C ATOM 40 O CYS A 3 8.086 3.705 -0.716 1.00 0.00 O ATOM 41 CB CYS A 3 6.409 6.229 0.206 1.00 0.00 C ATOM 42 SG CYS A 3 6.032 7.642 1.262 1.00 0.00 S ATOM 0 H CYS A 3 9.096 5.943 -0.967 1.00 0.00 H new ATOM 0 HA CYS A 3 7.850 5.795 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.462 6.538 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.621 5.480 0.277 1.00 0.00 H new ATOM 47 N LYS A 4 7.553 3.334 1.384 1.00 0.00 N ATOM 48 CA LYS A 4 7.610 1.857 1.194 1.00 0.00 C ATOM 49 C LYS A 4 6.643 1.436 0.087 1.00 0.00 C ATOM 50 O LYS A 4 5.621 2.057 -0.130 1.00 0.00 O ATOM 51 CB LYS A 4 7.228 1.162 2.502 1.00 0.00 C ATOM 52 CG LYS A 4 8.492 0.638 3.188 1.00 0.00 C ATOM 53 CD LYS A 4 8.530 1.128 4.637 1.00 0.00 C ATOM 54 CE LYS A 4 9.420 0.200 5.465 1.00 0.00 C ATOM 55 NZ LYS A 4 10.396 1.010 6.247 1.00 0.00 N ATOM 0 H LYS A 4 7.311 3.640 2.327 1.00 0.00 H new ATOM 0 HA LYS A 4 8.622 1.570 0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.707 1.859 3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.542 0.339 2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.507 -0.452 3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.377 0.982 2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.912 2.148 4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.522 1.149 5.052 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.809 -0.401 6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.949 -0.493 4.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.000 0.377 6.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.987 1.565 5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.883 1.654 6.882 1.00 0.00 H new ATOM 69 N THR A 5 6.962 0.382 -0.613 1.00 0.00 N ATOM 70 CA THR A 5 6.066 -0.089 -1.708 1.00 0.00 C ATOM 71 C THR A 5 6.347 -1.566 -1.998 1.00 0.00 C ATOM 72 O THR A 5 6.571 -1.955 -3.127 1.00 0.00 O ATOM 73 CB THR A 5 6.324 0.736 -2.970 1.00 0.00 C ATOM 74 OG1 THR A 5 7.685 1.143 -2.996 1.00 0.00 O ATOM 75 CG2 THR A 5 5.420 1.969 -2.968 1.00 0.00 C ATOM 0 H THR A 5 7.806 -0.174 -0.474 1.00 0.00 H new ATOM 0 HA THR A 5 5.027 0.030 -1.402 1.00 0.00 H new ATOM 0 HB THR A 5 6.108 0.132 -3.851 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.745 2.065 -3.323 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.604 2.557 -3.867 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.376 1.655 -2.947 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.634 2.576 -2.088 1.00 0.00 H new ATOM 83 N CYS A 6 6.337 -2.391 -0.986 1.00 0.00 N ATOM 84 CA CYS A 6 6.603 -3.844 -1.201 1.00 0.00 C ATOM 85 C CYS A 6 5.396 -4.494 -1.881 1.00 0.00 C ATOM 86 O CYS A 6 4.488 -3.824 -2.331 1.00 0.00 O ATOM 87 CB CYS A 6 6.845 -4.523 0.149 1.00 0.00 C ATOM 88 SG CYS A 6 8.611 -4.473 0.546 1.00 0.00 S ATOM 0 H CYS A 6 6.156 -2.122 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 6 7.483 -3.958 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.272 -4.020 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.499 -5.556 0.115 1.00 0.00 H new ATOM 93 N SER A 7 5.379 -5.797 -1.954 1.00 0.00 N ATOM 94 CA SER A 7 4.230 -6.494 -2.600 1.00 0.00 C ATOM 95 C SER A 7 3.548 -7.399 -1.573 1.00 0.00 C ATOM 96 O SER A 7 2.407 -7.783 -1.732 1.00 0.00 O ATOM 97 CB SER A 7 4.737 -7.339 -3.769 1.00 0.00 C ATOM 98 OG SER A 7 4.004 -8.557 -3.818 1.00 0.00 O ATOM 0 H SER A 7 6.111 -6.409 -1.594 1.00 0.00 H new ATOM 0 HA SER A 7 3.516 -5.758 -2.970 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.621 -6.793 -4.705 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.801 -7.545 -3.650 1.00 0.00 H new ATOM 0 HG SER A 7 4.324 -9.102 -4.567 1.00 0.00 H new ATOM 104 N PHE A 8 4.240 -7.743 -0.523 1.00 0.00 N ATOM 105 CA PHE A 8 3.633 -8.624 0.511 1.00 0.00 C ATOM 106 C PHE A 8 2.919 -7.764 1.556 1.00 0.00 C ATOM 107 O PHE A 8 2.882 -6.553 1.459 1.00 0.00 O ATOM 108 CB PHE A 8 4.730 -9.449 1.186 1.00 0.00 C ATOM 109 CG PHE A 8 5.715 -9.923 0.142 1.00 0.00 C ATOM 110 CD1 PHE A 8 5.356 -10.945 -0.745 1.00 0.00 C ATOM 111 CD2 PHE A 8 6.984 -9.339 0.061 1.00 0.00 C ATOM 112 CE1 PHE A 8 6.268 -11.383 -1.713 1.00 0.00 C ATOM 113 CE2 PHE A 8 7.896 -9.777 -0.907 1.00 0.00 C ATOM 114 CZ PHE A 8 7.538 -10.799 -1.795 1.00 0.00 C ATOM 0 H PHE A 8 5.200 -7.452 -0.337 1.00 0.00 H new ATOM 0 HA PHE A 8 2.914 -9.295 0.042 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.241 -8.848 1.938 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.292 -10.303 1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.376 -11.395 -0.683 1.00 0.00 H new ATOM 0 HD2 PHE A 8 7.260 -8.550 0.745 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.992 -12.172 -2.397 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.876 -9.327 -0.969 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.241 -11.136 -2.542 1.00 0.00 H new ATOM 124 N TYR A 9 2.347 -8.382 2.550 1.00 0.00 N ATOM 125 CA TYR A 9 1.629 -7.605 3.600 1.00 0.00 C ATOM 126 C TYR A 9 2.612 -6.685 4.326 1.00 0.00 C ATOM 127 O TYR A 9 2.281 -5.573 4.688 1.00 0.00 O ATOM 128 CB TYR A 9 0.994 -8.578 4.599 1.00 0.00 C ATOM 129 CG TYR A 9 0.598 -7.836 5.855 1.00 0.00 C ATOM 130 CD1 TYR A 9 -0.513 -6.985 5.846 1.00 0.00 C ATOM 131 CD2 TYR A 9 1.344 -8.002 7.027 1.00 0.00 C ATOM 132 CE1 TYR A 9 -0.878 -6.298 7.011 1.00 0.00 C ATOM 133 CE2 TYR A 9 0.980 -7.317 8.191 1.00 0.00 C ATOM 134 CZ TYR A 9 -0.132 -6.465 8.184 1.00 0.00 C ATOM 135 OH TYR A 9 -0.490 -5.788 9.332 1.00 0.00 O ATOM 0 H TYR A 9 2.345 -9.393 2.682 1.00 0.00 H new ATOM 0 HA TYR A 9 0.851 -6.997 3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.119 -9.051 4.154 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.697 -9.374 4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.089 -6.858 4.941 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.201 -8.659 7.033 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.734 -5.640 7.004 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.556 -7.445 9.095 1.00 0.00 H new ATOM 0 HH TYR A 9 0.131 -6.017 10.054 1.00 0.00 H new ATOM 145 N THR A 10 3.813 -7.137 4.550 1.00 0.00 N ATOM 146 CA THR A 10 4.807 -6.285 5.264 1.00 0.00 C ATOM 147 C THR A 10 5.923 -5.880 4.301 1.00 0.00 C ATOM 148 O THR A 10 5.968 -6.308 3.165 1.00 0.00 O ATOM 149 CB THR A 10 5.406 -7.057 6.453 1.00 0.00 C ATOM 150 OG1 THR A 10 6.817 -6.880 6.470 1.00 0.00 O ATOM 151 CG2 THR A 10 5.082 -8.548 6.330 1.00 0.00 C ATOM 0 H THR A 10 4.151 -8.058 4.271 1.00 0.00 H new ATOM 0 HA THR A 10 4.306 -5.391 5.636 1.00 0.00 H new ATOM 0 HB THR A 10 4.975 -6.674 7.378 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.199 -7.370 7.228 1.00 0.00 H new ATOM 0 HG21 THR A 10 5.511 -9.085 7.176 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.001 -8.686 6.323 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.504 -8.937 5.403 1.00 0.00 H new ATOM 159 N CYS A 11 6.828 -5.056 4.755 1.00 0.00 N ATOM 160 CA CYS A 11 7.947 -4.617 3.878 1.00 0.00 C ATOM 161 C CYS A 11 9.180 -4.337 4.737 1.00 0.00 C ATOM 162 O CYS A 11 9.284 -3.290 5.342 1.00 0.00 O ATOM 163 CB CYS A 11 7.547 -3.337 3.145 1.00 0.00 C ATOM 164 SG CYS A 11 8.779 -2.958 1.873 1.00 0.00 S ATOM 0 H CYS A 11 6.839 -4.668 5.698 1.00 0.00 H new ATOM 0 HA CYS A 11 8.170 -5.400 3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.564 -3.458 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.471 -2.510 3.851 1.00 0.00 H new ATOM 169 N PRO A 12 10.084 -5.280 4.763 1.00 0.00 N ATOM 170 CA PRO A 12 11.323 -5.152 5.541 1.00 0.00 C ATOM 171 C PRO A 12 12.303 -4.240 4.805 1.00 0.00 C ATOM 172 O PRO A 12 13.191 -3.656 5.393 1.00 0.00 O ATOM 173 CB PRO A 12 11.851 -6.586 5.621 1.00 0.00 C ATOM 174 CG PRO A 12 11.212 -7.350 4.436 1.00 0.00 C ATOM 175 CD PRO A 12 9.961 -6.551 4.024 1.00 0.00 C ATOM 0 HA PRO A 12 11.176 -4.713 6.528 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.939 -6.604 5.554 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.582 -7.047 6.571 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.912 -7.431 3.604 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.945 -8.366 4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.932 -6.384 2.947 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.045 -7.079 4.290 1.00 0.00 H new ATOM 183 N ASN A 13 12.135 -4.107 3.519 1.00 0.00 N ATOM 184 CA ASN A 13 13.042 -3.225 2.735 1.00 0.00 C ATOM 185 C ASN A 13 12.351 -1.876 2.521 1.00 0.00 C ATOM 186 O ASN A 13 11.359 -1.574 3.154 1.00 0.00 O ATOM 187 CB ASN A 13 13.344 -3.874 1.383 1.00 0.00 C ATOM 188 CG ASN A 13 14.577 -4.772 1.510 1.00 0.00 C ATOM 189 OD1 ASN A 13 14.509 -5.841 2.082 1.00 0.00 O ATOM 190 ND2 ASN A 13 15.710 -4.379 0.996 1.00 0.00 N ATOM 0 H ASN A 13 11.407 -4.572 2.977 1.00 0.00 H new ATOM 0 HA ASN A 13 13.978 -3.078 3.274 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.487 -4.460 1.050 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.517 -3.106 0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.538 -4.970 1.075 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.768 -3.481 0.515 1.00 0.00 H new ATOM 197 N SER A 14 12.859 -1.058 1.641 1.00 0.00 N ATOM 198 CA SER A 14 12.216 0.266 1.406 1.00 0.00 C ATOM 199 C SER A 14 12.376 0.671 -0.060 1.00 0.00 C ATOM 200 O SER A 14 13.238 0.179 -0.761 1.00 0.00 O ATOM 201 CB SER A 14 12.880 1.317 2.297 1.00 0.00 C ATOM 202 OG SER A 14 14.143 0.832 2.731 1.00 0.00 O ATOM 0 H SER A 14 13.687 -1.247 1.077 1.00 0.00 H new ATOM 0 HA SER A 14 11.155 0.196 1.645 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.005 2.250 1.748 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.246 1.535 3.156 1.00 0.00 H new ATOM 0 HG SER A 14 14.573 1.503 3.301 1.00 0.00 H new ATOM 208 N GLU A 15 11.551 1.570 -0.528 1.00 0.00 N ATOM 209 CA GLU A 15 11.657 2.014 -1.947 1.00 0.00 C ATOM 210 C GLU A 15 11.454 3.529 -2.026 1.00 0.00 C ATOM 211 O GLU A 15 10.342 4.024 -2.068 1.00 0.00 O ATOM 212 CB GLU A 15 10.590 1.310 -2.788 1.00 0.00 C ATOM 213 CG GLU A 15 11.052 1.253 -4.247 1.00 0.00 C ATOM 214 CD GLU A 15 9.834 1.129 -5.163 1.00 0.00 C ATOM 215 OE1 GLU A 15 9.289 2.156 -5.532 1.00 0.00 O ATOM 216 OE2 GLU A 15 9.468 0.009 -5.481 1.00 0.00 O ATOM 0 H GLU A 15 10.809 2.015 0.012 1.00 0.00 H new ATOM 0 HA GLU A 15 12.645 1.760 -2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.418 0.302 -2.409 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.642 1.844 -2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.618 2.151 -4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.720 0.404 -4.395 1.00 0.00 H new ATOM 223 N THR A 16 12.525 4.271 -2.044 1.00 0.00 N ATOM 224 CA THR A 16 12.408 5.750 -2.122 1.00 0.00 C ATOM 225 C THR A 16 11.720 6.143 -3.436 1.00 0.00 C ATOM 226 O THR A 16 12.326 6.131 -4.489 1.00 0.00 O ATOM 227 CB THR A 16 13.809 6.371 -2.070 1.00 0.00 C ATOM 228 OG1 THR A 16 14.296 6.319 -0.737 1.00 0.00 O ATOM 229 CG2 THR A 16 13.753 7.828 -2.539 1.00 0.00 C ATOM 0 H THR A 16 13.480 3.914 -2.008 1.00 0.00 H new ATOM 0 HA THR A 16 11.815 6.114 -1.283 1.00 0.00 H new ATOM 0 HB THR A 16 14.475 5.812 -2.727 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.192 6.714 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.752 8.262 -2.499 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.381 7.867 -3.563 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.086 8.394 -1.889 1.00 0.00 H new ATOM 237 N CYS A 17 10.463 6.501 -3.385 1.00 0.00 N ATOM 238 CA CYS A 17 9.756 6.904 -4.636 1.00 0.00 C ATOM 239 C CYS A 17 10.624 7.928 -5.373 1.00 0.00 C ATOM 240 O CYS A 17 11.530 8.494 -4.795 1.00 0.00 O ATOM 241 CB CYS A 17 8.391 7.516 -4.285 1.00 0.00 C ATOM 242 SG CYS A 17 7.560 6.485 -3.049 1.00 0.00 S ATOM 0 H CYS A 17 9.899 6.532 -2.536 1.00 0.00 H new ATOM 0 HA CYS A 17 9.590 6.036 -5.274 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.523 8.527 -3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.775 7.594 -5.181 1.00 0.00 H new ATOM 247 N PRO A 18 10.335 8.128 -6.632 1.00 0.00 N ATOM 248 CA PRO A 18 11.093 9.070 -7.471 1.00 0.00 C ATOM 249 C PRO A 18 10.751 10.520 -7.113 1.00 0.00 C ATOM 250 O PRO A 18 9.931 10.778 -6.254 1.00 0.00 O ATOM 251 CB PRO A 18 10.655 8.712 -8.895 1.00 0.00 C ATOM 252 CG PRO A 18 9.299 7.982 -8.770 1.00 0.00 C ATOM 253 CD PRO A 18 9.223 7.448 -7.329 1.00 0.00 C ATOM 0 HA PRO A 18 12.172 8.993 -7.339 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.557 9.609 -9.507 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.395 8.075 -9.379 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.472 8.661 -8.976 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.229 7.167 -9.490 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.263 7.680 -6.868 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.337 6.364 -7.299 1.00 0.00 H new ATOM 261 N ASP A 19 11.389 11.468 -7.750 1.00 0.00 N ATOM 262 CA ASP A 19 11.115 12.900 -7.432 1.00 0.00 C ATOM 263 C ASP A 19 9.877 13.375 -8.186 1.00 0.00 C ATOM 264 O ASP A 19 9.952 14.177 -9.095 1.00 0.00 O ATOM 265 CB ASP A 19 12.304 13.752 -7.849 1.00 0.00 C ATOM 266 CG ASP A 19 13.371 13.719 -6.755 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.051 14.071 -5.631 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.491 13.342 -7.058 1.00 0.00 O ATOM 0 H ASP A 19 12.088 11.312 -8.476 1.00 0.00 H new ATOM 0 HA ASP A 19 10.947 12.996 -6.359 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.719 13.381 -8.786 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.983 14.779 -8.027 1.00 0.00 H new ATOM 273 N GLY A 20 8.741 12.889 -7.803 1.00 0.00 N ATOM 274 CA GLY A 20 7.476 13.300 -8.469 1.00 0.00 C ATOM 275 C GLY A 20 6.308 12.967 -7.545 1.00 0.00 C ATOM 276 O GLY A 20 5.358 13.714 -7.428 1.00 0.00 O ATOM 0 H GLY A 20 8.628 12.214 -7.046 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.493 14.368 -8.687 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.364 12.782 -9.421 1.00 0.00 H new ATOM 280 N LYS A 21 6.381 11.843 -6.886 1.00 0.00 N ATOM 281 CA LYS A 21 5.289 11.443 -5.966 1.00 0.00 C ATOM 282 C LYS A 21 5.435 12.190 -4.655 1.00 0.00 C ATOM 283 O LYS A 21 6.210 13.119 -4.539 1.00 0.00 O ATOM 284 CB LYS A 21 5.369 9.937 -5.699 1.00 0.00 C ATOM 285 CG LYS A 21 3.992 9.278 -5.847 1.00 0.00 C ATOM 286 CD LYS A 21 3.293 9.766 -7.115 1.00 0.00 C ATOM 287 CE LYS A 21 3.233 8.633 -8.139 1.00 0.00 C ATOM 288 NZ LYS A 21 2.246 8.979 -9.199 1.00 0.00 N ATOM 0 H LYS A 21 7.157 11.183 -6.949 1.00 0.00 H new ATOM 0 HA LYS A 21 4.328 11.683 -6.421 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.072 9.478 -6.394 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.754 9.762 -4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.104 8.194 -5.882 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.378 9.507 -4.976 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.286 10.108 -6.878 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.829 10.618 -7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.217 8.474 -8.580 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.948 7.701 -7.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.203 8.210 -9.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.308 9.110 -8.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.537 9.859 -9.671 1.00 0.00 H new ATOM 302 N ASN A 22 4.682 11.808 -3.671 1.00 0.00 N ATOM 303 CA ASN A 22 4.776 12.536 -2.374 1.00 0.00 C ATOM 304 C ASN A 22 4.276 11.699 -1.199 1.00 0.00 C ATOM 305 O ASN A 22 4.138 12.212 -0.107 1.00 0.00 O ATOM 306 CB ASN A 22 3.914 13.796 -2.455 1.00 0.00 C ATOM 307 CG ASN A 22 4.764 14.968 -2.943 1.00 0.00 C ATOM 308 OD1 ASN A 22 4.929 15.144 -4.228 1.00 0.00 O flip ATOM 309 ND2 ASN A 22 5.280 15.733 -2.152 1.00 0.00 N flip ATOM 0 H ASN A 22 4.015 11.037 -3.701 1.00 0.00 H new ATOM 0 HA ASN A 22 5.827 12.770 -2.205 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.077 13.633 -3.134 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.491 14.023 -1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.150 15.594 -1.150 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.843 16.514 -2.490 1.00 0.00 H new ATOM 316 N ILE A 23 3.980 10.444 -1.367 1.00 0.00 N ATOM 317 CA ILE A 23 3.482 9.706 -0.181 1.00 0.00 C ATOM 318 C ILE A 23 3.625 8.194 -0.335 1.00 0.00 C ATOM 319 O ILE A 23 4.005 7.672 -1.364 1.00 0.00 O ATOM 320 CB ILE A 23 2.006 10.083 0.042 1.00 0.00 C ATOM 321 CG1 ILE A 23 1.864 10.764 1.401 1.00 0.00 C ATOM 322 CG2 ILE A 23 1.098 8.842 0.006 1.00 0.00 C ATOM 323 CD1 ILE A 23 0.383 10.965 1.712 1.00 0.00 C ATOM 0 H ILE A 23 4.057 9.915 -2.236 1.00 0.00 H new ATOM 0 HA ILE A 23 4.086 9.989 0.681 1.00 0.00 H new ATOM 0 HB ILE A 23 1.700 10.755 -0.760 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.331 10.156 2.176 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.380 11.724 1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.063 9.144 0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.187 8.354 -0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.400 8.148 0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.278 11.451 2.682 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.069 11.590 0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.119 9.998 1.735 1.00 0.00 H new ATOM 335 N CYS A 24 3.277 7.508 0.717 1.00 0.00 N ATOM 336 CA CYS A 24 3.319 6.029 0.733 1.00 0.00 C ATOM 337 C CYS A 24 1.869 5.554 0.690 1.00 0.00 C ATOM 338 O CYS A 24 0.987 6.239 1.162 1.00 0.00 O ATOM 339 CB CYS A 24 3.968 5.537 2.037 1.00 0.00 C ATOM 340 SG CYS A 24 4.992 6.836 2.794 1.00 0.00 S ATOM 0 H CYS A 24 2.957 7.929 1.589 1.00 0.00 H new ATOM 0 HA CYS A 24 3.897 5.646 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.193 5.227 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.582 4.660 1.832 1.00 0.00 H new ATOM 345 N VAL A 25 1.586 4.416 0.127 1.00 0.00 N ATOM 346 CA VAL A 25 0.159 3.988 0.086 1.00 0.00 C ATOM 347 C VAL A 25 0.038 2.465 0.014 1.00 0.00 C ATOM 348 O VAL A 25 0.829 1.791 -0.616 1.00 0.00 O ATOM 349 CB VAL A 25 -0.520 4.618 -1.136 1.00 0.00 C ATOM 350 CG1 VAL A 25 -0.031 6.058 -1.311 1.00 0.00 C ATOM 351 CG2 VAL A 25 -0.178 3.815 -2.397 1.00 0.00 C ATOM 0 H VAL A 25 2.258 3.777 -0.297 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.329 4.322 1.002 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.599 4.611 -0.983 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.515 6.504 -2.180 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.279 6.637 -0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.049 6.060 -1.456 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.664 4.269 -3.260 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.902 3.815 -2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.528 2.789 -2.281 1.00 0.00 H new ATOM 361 N LYS A 26 -0.972 1.926 0.643 1.00 0.00 N ATOM 362 CA LYS A 26 -1.183 0.455 0.603 1.00 0.00 C ATOM 363 C LYS A 26 -2.676 0.168 0.792 1.00 0.00 C ATOM 364 O LYS A 26 -3.320 0.726 1.659 1.00 0.00 O ATOM 365 CB LYS A 26 -0.375 -0.222 1.713 1.00 0.00 C ATOM 366 CG LYS A 26 -0.917 0.205 3.074 1.00 0.00 C ATOM 367 CD LYS A 26 -0.106 -0.470 4.184 1.00 0.00 C ATOM 368 CE LYS A 26 -0.637 -1.886 4.413 1.00 0.00 C ATOM 369 NZ LYS A 26 0.365 -2.673 5.184 1.00 0.00 N ATOM 0 H LYS A 26 -1.662 2.446 1.185 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.849 0.060 -0.357 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.434 -1.306 1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.677 0.049 1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.860 1.289 3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.969 -0.069 3.160 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.948 -0.505 3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.176 0.110 5.104 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.581 -1.848 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.838 -2.370 3.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.292 -3.677 4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.321 -2.327 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.182 -2.565 6.202 1.00 0.00 H new ATOM 383 N ARG A 27 -3.233 -0.691 -0.019 1.00 0.00 N ATOM 384 CA ARG A 27 -4.686 -1.008 0.103 1.00 0.00 C ATOM 385 C ARG A 27 -4.852 -2.317 0.875 1.00 0.00 C ATOM 386 O ARG A 27 -3.995 -3.178 0.841 1.00 0.00 O ATOM 387 CB ARG A 27 -5.286 -1.160 -1.296 1.00 0.00 C ATOM 388 CG ARG A 27 -5.150 0.161 -2.055 1.00 0.00 C ATOM 389 CD ARG A 27 -4.766 -0.124 -3.509 1.00 0.00 C ATOM 390 NE ARG A 27 -5.913 0.207 -4.399 1.00 0.00 N ATOM 391 CZ ARG A 27 -5.712 0.895 -5.490 1.00 0.00 C ATOM 392 NH1 ARG A 27 -4.601 0.751 -6.157 1.00 0.00 N ATOM 393 NH2 ARG A 27 -6.624 1.727 -5.914 1.00 0.00 N ATOM 0 H ARG A 27 -2.743 -1.188 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.197 -0.205 0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.776 -1.957 -1.837 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.336 -1.444 -1.224 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.089 0.713 -2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.393 0.787 -1.584 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.893 0.466 -3.788 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.492 -1.173 -3.625 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.854 -0.103 -4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.888 0.100 -5.826 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.445 1.289 -7.009 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.494 1.840 -5.393 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.467 2.265 -6.766 1.00 0.00 H new ATOM 407 N SER A 28 -5.941 -2.478 1.576 1.00 0.00 N ATOM 408 CA SER A 28 -6.133 -3.739 2.345 1.00 0.00 C ATOM 409 C SER A 28 -7.619 -4.097 2.420 1.00 0.00 C ATOM 410 O SER A 28 -8.392 -3.458 3.109 1.00 0.00 O ATOM 411 CB SER A 28 -5.578 -3.559 3.758 1.00 0.00 C ATOM 412 OG SER A 28 -6.626 -3.144 4.626 1.00 0.00 O ATOM 0 H SER A 28 -6.698 -1.799 1.649 1.00 0.00 H new ATOM 0 HA SER A 28 -5.603 -4.547 1.840 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.145 -4.494 4.113 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.778 -2.819 3.755 1.00 0.00 H new ATOM 0 HG SER A 28 -6.310 -2.410 5.193 1.00 0.00 H new ATOM 418 N TRP A 29 -8.020 -5.130 1.727 1.00 0.00 N ATOM 419 CA TRP A 29 -9.444 -5.557 1.769 1.00 0.00 C ATOM 420 C TRP A 29 -9.489 -7.067 1.962 1.00 0.00 C ATOM 421 O TRP A 29 -8.470 -7.722 1.969 1.00 0.00 O ATOM 422 CB TRP A 29 -10.178 -5.165 0.482 1.00 0.00 C ATOM 423 CG TRP A 29 -9.455 -5.658 -0.734 1.00 0.00 C ATOM 424 CD1 TRP A 29 -9.955 -6.552 -1.614 1.00 0.00 C ATOM 425 CD2 TRP A 29 -8.137 -5.288 -1.237 1.00 0.00 C ATOM 426 NE1 TRP A 29 -9.030 -6.760 -2.620 1.00 0.00 N ATOM 427 CE2 TRP A 29 -7.894 -6.003 -2.432 1.00 0.00 C ATOM 428 CE3 TRP A 29 -7.140 -4.414 -0.776 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -6.705 -5.855 -3.145 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -5.940 -4.260 -1.493 1.00 0.00 C ATOM 431 CH2 TRP A 29 -5.724 -4.977 -2.675 1.00 0.00 C ATOM 0 H TRP A 29 -7.417 -5.697 1.131 1.00 0.00 H new ATOM 0 HA TRP A 29 -9.946 -5.056 2.597 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -11.187 -5.576 0.498 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.276 -4.080 0.434 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -10.922 -7.028 -1.543 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.171 -7.396 -3.405 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.296 -3.856 0.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -6.543 -6.415 -4.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.180 -3.584 -1.129 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.802 -4.852 -3.223 1.00 0.00 H new ATOM 442 N THR A 30 -10.651 -7.623 2.146 1.00 0.00 N ATOM 443 CA THR A 30 -10.747 -9.088 2.371 1.00 0.00 C ATOM 444 C THR A 30 -11.632 -9.731 1.305 1.00 0.00 C ATOM 445 O THR A 30 -12.175 -10.803 1.486 1.00 0.00 O ATOM 446 CB THR A 30 -11.335 -9.321 3.756 1.00 0.00 C ATOM 447 OG1 THR A 30 -10.991 -10.625 4.209 1.00 0.00 O ATOM 448 CG2 THR A 30 -12.855 -9.166 3.703 1.00 0.00 C ATOM 0 H THR A 30 -11.541 -7.124 2.150 1.00 0.00 H new ATOM 0 HA THR A 30 -9.758 -9.541 2.305 1.00 0.00 H new ATOM 0 HB THR A 30 -10.928 -8.586 4.451 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.369 -10.772 5.101 1.00 0.00 H new ATOM 0 HG21 THR A 30 -13.273 -9.333 4.696 1.00 0.00 H new ATOM 0 HG22 THR A 30 -13.107 -8.160 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 30 -13.271 -9.894 3.007 1.00 0.00 H new ATOM 456 N ALA A 31 -11.773 -9.075 0.202 1.00 0.00 N ATOM 457 CA ALA A 31 -12.615 -9.612 -0.901 1.00 0.00 C ATOM 458 C ALA A 31 -12.081 -10.980 -1.329 1.00 0.00 C ATOM 459 O ALA A 31 -10.977 -11.102 -1.822 1.00 0.00 O ATOM 460 CB ALA A 31 -12.552 -8.647 -2.086 1.00 0.00 C ATOM 0 H ALA A 31 -11.336 -8.174 0.008 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.646 -9.717 -0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -13.166 -9.031 -2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -12.925 -7.670 -1.780 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -11.520 -8.552 -2.423 1.00 0.00 H new ATOM 466 N VAL A 32 -12.855 -12.014 -1.139 1.00 0.00 N ATOM 467 CA VAL A 32 -12.393 -13.374 -1.529 1.00 0.00 C ATOM 468 C VAL A 32 -12.938 -13.723 -2.915 1.00 0.00 C ATOM 469 O VAL A 32 -14.110 -13.557 -3.193 1.00 0.00 O ATOM 470 CB VAL A 32 -12.895 -14.394 -0.507 1.00 0.00 C ATOM 471 CG1 VAL A 32 -14.425 -14.401 -0.500 1.00 0.00 C ATOM 472 CG2 VAL A 32 -12.379 -15.784 -0.880 1.00 0.00 C ATOM 0 H VAL A 32 -13.788 -11.974 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 32 -11.304 -13.394 -1.556 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.530 -14.125 0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -14.782 -15.128 0.229 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -14.792 -13.410 -0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -14.792 -14.670 -1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -12.736 -16.512 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -12.743 -16.053 -1.871 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.289 -15.779 -0.883 1.00 0.00 H new ATOM 482 N ARG A 33 -12.098 -14.208 -3.789 1.00 0.00 N ATOM 483 CA ARG A 33 -12.569 -14.567 -5.156 1.00 0.00 C ATOM 484 C ARG A 33 -12.491 -16.085 -5.340 1.00 0.00 C ATOM 485 O ARG A 33 -12.288 -16.823 -4.396 1.00 0.00 O ATOM 486 CB ARG A 33 -11.683 -13.880 -6.198 1.00 0.00 C ATOM 487 CG ARG A 33 -11.410 -12.439 -5.763 1.00 0.00 C ATOM 488 CD ARG A 33 -11.182 -11.567 -7.000 1.00 0.00 C ATOM 489 NE ARG A 33 -12.497 -11.156 -7.567 1.00 0.00 N ATOM 490 CZ ARG A 33 -12.543 -10.330 -8.577 1.00 0.00 C ATOM 491 NH1 ARG A 33 -11.689 -10.447 -9.557 1.00 0.00 N ATOM 492 NH2 ARG A 33 -13.443 -9.385 -8.606 1.00 0.00 N ATOM 0 H ARG A 33 -11.106 -14.371 -3.615 1.00 0.00 H new ATOM 0 HA ARG A 33 -13.600 -14.238 -5.283 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.744 -14.423 -6.307 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.173 -13.891 -7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.252 -12.057 -5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.535 -12.403 -5.114 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.597 -10.686 -6.735 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.608 -12.118 -7.746 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.361 -11.520 -7.166 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.985 -11.184 -9.534 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.726 -9.801 -10.346 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.110 -9.292 -7.840 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.479 -8.739 -9.395 1.00 0.00 H new ATOM 506 N GLY A 34 -12.653 -16.555 -6.547 1.00 0.00 N ATOM 507 CA GLY A 34 -12.591 -18.026 -6.788 1.00 0.00 C ATOM 508 C GLY A 34 -11.135 -18.493 -6.749 1.00 0.00 C ATOM 509 O GLY A 34 -10.813 -19.507 -6.161 1.00 0.00 O ATOM 0 H GLY A 34 -12.825 -15.986 -7.376 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.173 -18.553 -6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -13.034 -18.265 -7.755 1.00 0.00 H new ATOM 513 N ASP A 35 -10.251 -17.761 -7.368 1.00 0.00 N ATOM 514 CA ASP A 35 -8.818 -18.163 -7.361 1.00 0.00 C ATOM 515 C ASP A 35 -7.988 -17.048 -6.727 1.00 0.00 C ATOM 516 O ASP A 35 -7.343 -16.277 -7.408 1.00 0.00 O ATOM 517 CB ASP A 35 -8.343 -18.399 -8.797 1.00 0.00 C ATOM 518 CG ASP A 35 -9.331 -19.319 -9.517 1.00 0.00 C ATOM 519 OD1 ASP A 35 -10.500 -18.976 -9.567 1.00 0.00 O ATOM 520 OD2 ASP A 35 -8.900 -20.349 -10.007 1.00 0.00 O ATOM 0 H ASP A 35 -10.459 -16.903 -7.878 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.699 -19.082 -6.787 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.263 -17.449 -9.326 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.349 -18.847 -8.794 1.00 0.00 H new ATOM 525 N GLY A 36 -8.003 -16.953 -5.426 1.00 0.00 N ATOM 526 CA GLY A 36 -7.219 -15.887 -4.750 1.00 0.00 C ATOM 527 C GLY A 36 -7.303 -16.073 -3.231 1.00 0.00 C ATOM 528 O GLY A 36 -8.069 -16.885 -2.750 1.00 0.00 O ATOM 0 H GLY A 36 -8.525 -17.569 -4.803 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.179 -15.925 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -7.604 -14.906 -5.028 1.00 0.00 H new ATOM 532 N PRO A 37 -6.509 -15.311 -2.524 1.00 0.00 N ATOM 533 CA PRO A 37 -6.461 -15.358 -1.053 1.00 0.00 C ATOM 534 C PRO A 37 -7.649 -14.601 -0.454 1.00 0.00 C ATOM 535 O PRO A 37 -8.640 -14.359 -1.113 1.00 0.00 O ATOM 536 CB PRO A 37 -5.140 -14.661 -0.715 1.00 0.00 C ATOM 537 CG PRO A 37 -4.790 -13.771 -1.932 1.00 0.00 C ATOM 538 CD PRO A 37 -5.583 -14.331 -3.129 1.00 0.00 C ATOM 0 HA PRO A 37 -6.517 -16.371 -0.654 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.238 -14.061 0.189 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.352 -15.391 -0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.058 -12.732 -1.742 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -3.719 -13.793 -2.133 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.124 -13.542 -3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.924 -14.803 -3.858 1.00 0.00 H new ATOM 546 N LYS A 38 -7.559 -14.227 0.794 1.00 0.00 N ATOM 547 CA LYS A 38 -8.683 -13.489 1.436 1.00 0.00 C ATOM 548 C LYS A 38 -8.330 -12.005 1.545 1.00 0.00 C ATOM 549 O LYS A 38 -8.825 -11.182 0.800 1.00 0.00 O ATOM 550 CB LYS A 38 -8.932 -14.054 2.834 1.00 0.00 C ATOM 551 CG LYS A 38 -9.927 -13.159 3.573 1.00 0.00 C ATOM 552 CD LYS A 38 -10.638 -13.972 4.656 1.00 0.00 C ATOM 553 CE LYS A 38 -11.923 -14.571 4.082 1.00 0.00 C ATOM 554 NZ LYS A 38 -12.591 -15.404 5.122 1.00 0.00 N ATOM 0 H LYS A 38 -6.755 -14.401 1.397 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.581 -13.604 0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.322 -15.069 2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.995 -14.110 3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.407 -12.312 4.021 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.656 -12.751 2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.984 -14.765 5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.870 -13.336 5.510 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.592 -13.776 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.694 -15.178 3.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.465 -15.811 4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.953 -16.171 5.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.822 -14.812 5.945 1.00 0.00 H new ATOM 568 N ARG A 39 -7.477 -11.657 2.468 1.00 0.00 N ATOM 569 CA ARG A 39 -7.091 -10.230 2.629 1.00 0.00 C ATOM 570 C ARG A 39 -6.065 -9.860 1.568 1.00 0.00 C ATOM 571 O ARG A 39 -4.885 -10.113 1.711 1.00 0.00 O ATOM 572 CB ARG A 39 -6.491 -10.015 4.019 1.00 0.00 C ATOM 573 CG ARG A 39 -6.248 -8.521 4.239 1.00 0.00 C ATOM 574 CD ARG A 39 -6.460 -8.182 5.715 1.00 0.00 C ATOM 575 NE ARG A 39 -5.286 -8.649 6.503 1.00 0.00 N ATOM 576 CZ ARG A 39 -4.835 -7.926 7.491 1.00 0.00 C ATOM 577 NH1 ARG A 39 -4.090 -6.882 7.248 1.00 0.00 N ATOM 578 NH2 ARG A 39 -5.126 -8.249 8.721 1.00 0.00 N ATOM 0 H ARG A 39 -7.030 -12.303 3.119 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.973 -9.600 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.166 -10.402 4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.555 -10.565 4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.234 -8.258 3.936 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.928 -7.936 3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.590 -7.107 5.838 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.370 -8.657 6.082 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.835 -9.534 6.270 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.861 -6.632 6.286 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.737 -6.316 8.020 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.706 -9.067 8.910 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.774 -7.684 9.494 1.00 0.00 H new ATOM 592 N GLU A 40 -6.507 -9.251 0.507 1.00 0.00 N ATOM 593 CA GLU A 40 -5.551 -8.849 -0.561 1.00 0.00 C ATOM 594 C GLU A 40 -5.144 -7.400 -0.319 1.00 0.00 C ATOM 595 O GLU A 40 -5.976 -6.557 -0.066 1.00 0.00 O ATOM 596 CB GLU A 40 -6.205 -8.960 -1.945 1.00 0.00 C ATOM 597 CG GLU A 40 -7.391 -9.925 -1.909 1.00 0.00 C ATOM 598 CD GLU A 40 -6.909 -11.323 -1.517 1.00 0.00 C ATOM 599 OE1 GLU A 40 -6.357 -11.461 -0.439 1.00 0.00 O ATOM 600 OE2 GLU A 40 -7.099 -12.233 -2.305 1.00 0.00 O ATOM 0 H GLU A 40 -7.484 -9.014 0.332 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.683 -9.508 -0.533 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.540 -7.976 -2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.471 -9.306 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.136 -9.574 -1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.875 -9.957 -2.885 1.00 0.00 H new ATOM 607 N ILE A 41 -3.882 -7.094 -0.395 1.00 0.00 N ATOM 608 CA ILE A 41 -3.460 -5.686 -0.170 1.00 0.00 C ATOM 609 C ILE A 41 -2.692 -5.185 -1.392 1.00 0.00 C ATOM 610 O ILE A 41 -2.709 -5.796 -2.442 1.00 0.00 O ATOM 611 CB ILE A 41 -2.578 -5.590 1.076 1.00 0.00 C ATOM 612 CG1 ILE A 41 -1.316 -6.433 0.887 1.00 0.00 C ATOM 613 CG2 ILE A 41 -3.353 -6.096 2.293 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.095 -5.589 1.252 1.00 0.00 C ATOM 0 H ILE A 41 -3.130 -7.751 -0.601 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.345 -5.068 -0.018 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.294 -4.549 1.233 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.360 -7.323 1.515 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.243 -6.775 -0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.723 -6.027 3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -4.246 -5.488 2.434 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.643 -7.135 2.134 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.810 -6.182 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.052 -4.713 0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.171 -5.269 2.291 1.00 0.00 H new ATOM 626 N ARG A 42 -2.030 -4.072 -1.268 1.00 0.00 N ATOM 627 CA ARG A 42 -1.274 -3.522 -2.425 1.00 0.00 C ATOM 628 C ARG A 42 -0.440 -2.331 -1.942 1.00 0.00 C ATOM 629 O ARG A 42 -0.567 -1.903 -0.814 1.00 0.00 O ATOM 630 CB ARG A 42 -2.281 -3.080 -3.494 1.00 0.00 C ATOM 631 CG ARG A 42 -1.612 -2.154 -4.506 1.00 0.00 C ATOM 632 CD ARG A 42 -2.601 -1.820 -5.626 1.00 0.00 C ATOM 633 NE ARG A 42 -2.622 -2.929 -6.621 1.00 0.00 N ATOM 634 CZ ARG A 42 -1.542 -3.229 -7.291 1.00 0.00 C ATOM 635 NH1 ARG A 42 -0.498 -2.449 -7.232 1.00 0.00 N ATOM 636 NH2 ARG A 42 -1.508 -4.307 -8.024 1.00 0.00 N ATOM 0 H ARG A 42 -1.979 -3.517 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.606 -4.271 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.686 -3.954 -4.004 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.120 -2.568 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.281 -1.239 -4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.725 -2.632 -4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.598 -1.670 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.314 -0.887 -6.112 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.482 -3.455 -6.779 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.525 -1.604 -6.662 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.345 -2.685 -7.756 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.325 -4.916 -8.074 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.664 -4.541 -8.547 1.00 0.00 H new ATOM 650 N ARG A 43 0.419 -1.800 -2.769 1.00 0.00 N ATOM 651 CA ARG A 43 1.256 -0.646 -2.325 1.00 0.00 C ATOM 652 C ARG A 43 1.613 0.237 -3.527 1.00 0.00 C ATOM 653 O ARG A 43 1.425 -0.142 -4.666 1.00 0.00 O ATOM 654 CB ARG A 43 2.540 -1.170 -1.682 1.00 0.00 C ATOM 655 CG ARG A 43 2.209 -1.824 -0.337 1.00 0.00 C ATOM 656 CD ARG A 43 1.895 -3.306 -0.552 1.00 0.00 C ATOM 657 NE ARG A 43 2.770 -4.133 0.326 1.00 0.00 N ATOM 658 CZ ARG A 43 2.842 -3.877 1.603 1.00 0.00 C ATOM 659 NH1 ARG A 43 1.904 -3.179 2.182 1.00 0.00 N ATOM 660 NH2 ARG A 43 3.853 -4.320 2.302 1.00 0.00 N ATOM 0 H ARG A 43 0.578 -2.112 -3.727 1.00 0.00 H new ATOM 0 HA ARG A 43 0.695 -0.055 -1.601 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.020 -1.893 -2.341 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.246 -0.353 -1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.049 -1.715 0.349 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.356 -1.324 0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.847 -3.503 -0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.053 -3.574 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 43 3.313 -4.900 -0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.115 -2.834 1.636 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.960 -2.979 3.181 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.586 -4.866 1.849 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.909 -4.120 3.301 1.00 0.00 H new ATOM 674 N GLU A 44 2.128 1.416 -3.281 1.00 0.00 N ATOM 675 CA GLU A 44 2.498 2.325 -4.409 1.00 0.00 C ATOM 676 C GLU A 44 2.779 3.733 -3.870 1.00 0.00 C ATOM 677 O GLU A 44 2.470 4.047 -2.737 1.00 0.00 O ATOM 678 CB GLU A 44 1.342 2.388 -5.410 1.00 0.00 C ATOM 679 CG GLU A 44 1.819 1.896 -6.778 1.00 0.00 C ATOM 680 CD GLU A 44 1.095 2.671 -7.879 1.00 0.00 C ATOM 681 OE1 GLU A 44 1.562 3.743 -8.228 1.00 0.00 O ATOM 682 OE2 GLU A 44 0.084 2.182 -8.354 1.00 0.00 O ATOM 0 H GLU A 44 2.308 1.788 -2.348 1.00 0.00 H new ATOM 0 HA GLU A 44 3.392 1.942 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.512 1.774 -5.061 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.972 3.410 -5.489 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.896 2.033 -6.870 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.623 0.829 -6.881 1.00 0.00 H new ATOM 689 N CYS A 45 3.355 4.586 -4.678 1.00 0.00 N ATOM 690 CA CYS A 45 3.646 5.977 -4.219 1.00 0.00 C ATOM 691 C CYS A 45 2.581 6.924 -4.783 1.00 0.00 C ATOM 692 O CYS A 45 2.174 6.804 -5.921 1.00 0.00 O ATOM 693 CB CYS A 45 5.027 6.418 -4.726 1.00 0.00 C ATOM 694 SG CYS A 45 6.307 5.297 -4.107 1.00 0.00 S ATOM 0 H CYS A 45 3.636 4.379 -5.636 1.00 0.00 H new ATOM 0 HA CYS A 45 3.636 6.006 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.037 6.426 -5.816 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.235 7.436 -4.397 1.00 0.00 H new ATOM 699 N ALA A 46 2.124 7.868 -4.003 1.00 0.00 N ATOM 700 CA ALA A 46 1.089 8.820 -4.511 1.00 0.00 C ATOM 701 C ALA A 46 1.047 10.065 -3.621 1.00 0.00 C ATOM 702 O ALA A 46 1.838 10.213 -2.713 1.00 0.00 O ATOM 703 CB ALA A 46 -0.275 8.135 -4.485 1.00 0.00 C ATOM 0 H ALA A 46 2.421 8.022 -3.039 1.00 0.00 H new ATOM 0 HA ALA A 46 1.338 9.116 -5.530 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.035 8.824 -4.854 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.249 7.249 -5.119 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.516 7.843 -3.463 1.00 0.00 H new ATOM 709 N ALA A 47 0.113 10.953 -3.860 1.00 0.00 N ATOM 710 CA ALA A 47 0.005 12.172 -3.007 1.00 0.00 C ATOM 711 C ALA A 47 -0.605 11.752 -1.671 1.00 0.00 C ATOM 712 O ALA A 47 -0.027 11.938 -0.621 1.00 0.00 O ATOM 713 CB ALA A 47 -0.898 13.202 -3.689 1.00 0.00 C ATOM 0 H ALA A 47 -0.577 10.885 -4.608 1.00 0.00 H new ATOM 0 HA ALA A 47 0.987 12.620 -2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.974 14.091 -3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.474 13.475 -4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.890 12.775 -3.836 1.00 0.00 H new ATOM 719 N THR A 48 -1.759 11.148 -1.719 1.00 0.00 N ATOM 720 CA THR A 48 -2.411 10.656 -0.473 1.00 0.00 C ATOM 721 C THR A 48 -2.434 9.140 -0.551 1.00 0.00 C ATOM 722 O THR A 48 -1.836 8.444 0.235 1.00 0.00 O ATOM 723 CB THR A 48 -3.858 11.155 -0.388 1.00 0.00 C ATOM 724 OG1 THR A 48 -4.231 11.735 -1.630 1.00 0.00 O ATOM 725 CG2 THR A 48 -3.977 12.199 0.724 1.00 0.00 C ATOM 0 H THR A 48 -2.283 10.972 -2.576 1.00 0.00 H new ATOM 0 HA THR A 48 -1.865 11.015 0.399 1.00 0.00 H new ATOM 0 HB THR A 48 -4.519 10.317 -0.166 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.157 12.053 -1.578 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.006 12.552 0.783 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.692 11.751 1.676 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.317 13.039 0.507 1.00 0.00 H new ATOM 733 N CYS A 49 -3.126 8.641 -1.522 1.00 0.00 N ATOM 734 CA CYS A 49 -3.231 7.176 -1.719 1.00 0.00 C ATOM 735 C CYS A 49 -3.940 6.944 -3.061 1.00 0.00 C ATOM 736 O CYS A 49 -4.433 7.883 -3.654 1.00 0.00 O ATOM 737 CB CYS A 49 -4.029 6.579 -0.555 1.00 0.00 C ATOM 738 SG CYS A 49 -2.885 5.950 0.703 1.00 0.00 S ATOM 0 H CYS A 49 -3.637 9.199 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.253 6.695 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.682 7.336 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.670 5.774 -0.915 1.00 0.00 H new ATOM 743 N PRO A 50 -3.959 5.719 -3.520 1.00 0.00 N ATOM 744 CA PRO A 50 -4.586 5.387 -4.810 1.00 0.00 C ATOM 745 C PRO A 50 -6.112 5.636 -4.838 1.00 0.00 C ATOM 746 O PRO A 50 -6.549 6.566 -5.486 1.00 0.00 O ATOM 747 CB PRO A 50 -4.123 3.945 -5.087 1.00 0.00 C ATOM 748 CG PRO A 50 -3.635 3.359 -3.732 1.00 0.00 C ATOM 749 CD PRO A 50 -3.376 4.565 -2.802 1.00 0.00 C ATOM 0 HA PRO A 50 -4.275 6.045 -5.621 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.940 3.349 -5.494 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.321 3.932 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.385 2.693 -3.305 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.727 2.771 -3.868 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.847 4.424 -1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.310 4.706 -2.623 1.00 0.00 H new ATOM 757 N PRO A 51 -6.876 4.847 -4.150 1.00 0.00 N ATOM 758 CA PRO A 51 -8.340 5.020 -4.101 1.00 0.00 C ATOM 759 C PRO A 51 -8.696 6.237 -3.225 1.00 0.00 C ATOM 760 O PRO A 51 -8.560 7.367 -3.645 1.00 0.00 O ATOM 761 CB PRO A 51 -8.832 3.704 -3.488 1.00 0.00 C ATOM 762 CG PRO A 51 -7.627 3.127 -2.710 1.00 0.00 C ATOM 763 CD PRO A 51 -6.372 3.724 -3.372 1.00 0.00 C ATOM 0 HA PRO A 51 -8.797 5.213 -5.071 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.680 3.874 -2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.166 3.013 -4.262 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -7.678 3.397 -1.655 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -7.615 2.038 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -5.646 4.050 -2.627 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -5.871 2.993 -4.007 1.00 0.00 H new ATOM 771 N SER A 52 -9.144 6.017 -2.016 1.00 0.00 N ATOM 772 CA SER A 52 -9.499 7.157 -1.125 1.00 0.00 C ATOM 773 C SER A 52 -10.042 6.588 0.183 1.00 0.00 C ATOM 774 O SER A 52 -9.549 6.871 1.256 1.00 0.00 O ATOM 775 CB SER A 52 -10.568 8.022 -1.792 1.00 0.00 C ATOM 776 OG SER A 52 -10.095 9.360 -1.889 1.00 0.00 O ATOM 0 H SER A 52 -9.279 5.092 -1.608 1.00 0.00 H new ATOM 0 HA SER A 52 -8.620 7.773 -0.934 1.00 0.00 H new ATOM 0 HB2 SER A 52 -10.801 7.633 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 52 -11.491 7.991 -1.213 1.00 0.00 H new ATOM 0 HG SER A 52 -10.777 9.918 -2.318 1.00 0.00 H new ATOM 782 N LYS A 53 -11.046 5.764 0.080 1.00 0.00 N ATOM 783 CA LYS A 53 -11.645 5.125 1.281 1.00 0.00 C ATOM 784 C LYS A 53 -12.547 4.012 0.808 1.00 0.00 C ATOM 785 O LYS A 53 -12.250 2.845 0.962 1.00 0.00 O ATOM 786 CB LYS A 53 -12.513 6.104 2.062 1.00 0.00 C ATOM 787 CG LYS A 53 -11.644 7.197 2.687 1.00 0.00 C ATOM 788 CD LYS A 53 -12.366 7.789 3.898 1.00 0.00 C ATOM 789 CE LYS A 53 -13.713 8.362 3.456 1.00 0.00 C ATOM 790 NZ LYS A 53 -14.724 8.143 4.529 1.00 0.00 N ATOM 0 H LYS A 53 -11.484 5.502 -0.803 1.00 0.00 H new ATOM 0 HA LYS A 53 -10.838 4.772 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -13.254 6.552 1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -13.061 5.574 2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -10.682 6.784 2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -11.439 7.978 1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -12.516 7.021 4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -11.757 8.571 4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -13.615 9.427 3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -14.038 7.883 2.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -15.640 8.533 4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -14.824 7.124 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -14.415 8.620 5.400 1.00 0.00 H new ATOM 804 N LEU A 54 -13.669 4.375 0.236 1.00 0.00 N ATOM 805 CA LEU A 54 -14.622 3.345 -0.241 1.00 0.00 C ATOM 806 C LEU A 54 -14.714 2.289 0.847 1.00 0.00 C ATOM 807 O LEU A 54 -14.477 2.568 2.006 1.00 0.00 O ATOM 808 CB LEU A 54 -14.112 2.700 -1.544 1.00 0.00 C ATOM 809 CG LEU A 54 -12.910 3.475 -2.105 1.00 0.00 C ATOM 810 CD1 LEU A 54 -11.608 2.856 -1.585 1.00 0.00 C ATOM 811 CD2 LEU A 54 -12.935 3.397 -3.633 1.00 0.00 C ATOM 0 H LEU A 54 -13.959 5.341 0.082 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.595 3.791 -0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.826 1.665 -1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -14.913 2.680 -2.282 1.00 0.00 H new ATOM 0 HG LEU A 54 -12.965 4.516 -1.786 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -10.758 3.408 -1.985 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -11.592 2.904 -0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -11.547 1.815 -1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -12.085 3.945 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -12.877 2.354 -3.945 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -13.861 3.836 -4.005 1.00 0.00 H new ATOM 823 N GLY A 55 -15.001 1.082 0.503 1.00 0.00 N ATOM 824 CA GLY A 55 -15.035 0.039 1.545 1.00 0.00 C ATOM 825 C GLY A 55 -13.622 -0.538 1.676 1.00 0.00 C ATOM 826 O GLY A 55 -13.402 -1.534 2.335 1.00 0.00 O ATOM 0 H GLY A 55 -15.212 0.771 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -15.366 0.459 2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -15.744 -0.744 1.278 1.00 0.00 H new ATOM 830 N LEU A 56 -12.661 0.095 1.047 1.00 0.00 N ATOM 831 CA LEU A 56 -11.257 -0.390 1.122 1.00 0.00 C ATOM 832 C LEU A 56 -10.535 0.352 2.245 1.00 0.00 C ATOM 833 O LEU A 56 -10.881 1.466 2.586 1.00 0.00 O ATOM 834 CB LEU A 56 -10.550 -0.099 -0.206 1.00 0.00 C ATOM 835 CG LEU A 56 -9.174 -0.768 -0.214 1.00 0.00 C ATOM 836 CD1 LEU A 56 -9.327 -2.245 -0.573 1.00 0.00 C ATOM 837 CD2 LEU A 56 -8.281 -0.082 -1.252 1.00 0.00 C ATOM 0 H LEU A 56 -12.796 0.933 0.482 1.00 0.00 H new ATOM 0 HA LEU A 56 -11.246 -1.462 1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.150 -0.469 -1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.443 0.977 -0.344 1.00 0.00 H new ATOM 0 HG LEU A 56 -8.721 -0.679 0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -8.347 -2.721 -0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -9.964 -2.734 0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -9.780 -2.334 -1.561 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -7.300 -0.557 -1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.735 -0.172 -2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -8.171 0.972 -0.998 1.00 0.00 H new ATOM 849 N THR A 57 -9.533 -0.247 2.825 1.00 0.00 N ATOM 850 CA THR A 57 -8.799 0.444 3.919 1.00 0.00 C ATOM 851 C THR A 57 -7.516 1.056 3.358 1.00 0.00 C ATOM 852 O THR A 57 -6.575 0.354 3.035 1.00 0.00 O ATOM 853 CB THR A 57 -8.446 -0.565 5.016 1.00 0.00 C ATOM 854 OG1 THR A 57 -9.620 -0.903 5.741 1.00 0.00 O ATOM 855 CG2 THR A 57 -7.417 0.047 5.968 1.00 0.00 C ATOM 0 H THR A 57 -9.193 -1.179 2.590 1.00 0.00 H new ATOM 0 HA THR A 57 -9.426 1.230 4.339 1.00 0.00 H new ATOM 0 HB THR A 57 -8.026 -1.462 4.561 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.396 -1.550 6.442 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.168 -0.674 6.747 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.516 0.306 5.412 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.833 0.946 6.424 1.00 0.00 H new ATOM 863 N VAL A 58 -7.461 2.359 3.239 1.00 0.00 N ATOM 864 CA VAL A 58 -6.229 2.992 2.706 1.00 0.00 C ATOM 865 C VAL A 58 -5.260 3.260 3.846 1.00 0.00 C ATOM 866 O VAL A 58 -5.651 3.560 4.957 1.00 0.00 O ATOM 867 CB VAL A 58 -6.521 4.342 2.040 1.00 0.00 C ATOM 868 CG1 VAL A 58 -5.838 4.395 0.674 1.00 0.00 C ATOM 869 CG2 VAL A 58 -8.023 4.557 1.858 1.00 0.00 C ATOM 0 H VAL A 58 -8.212 3.003 3.487 1.00 0.00 H new ATOM 0 HA VAL A 58 -5.811 2.305 1.970 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.135 5.130 2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -6.046 5.355 0.200 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.762 4.278 0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -6.219 3.590 0.045 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -8.197 5.523 1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -8.430 3.765 1.230 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -8.514 4.537 2.831 1.00 0.00 H new ATOM 879 N PHE A 59 -3.997 3.207 3.565 1.00 0.00 N ATOM 880 CA PHE A 59 -2.991 3.513 4.606 1.00 0.00 C ATOM 881 C PHE A 59 -1.858 4.276 3.939 1.00 0.00 C ATOM 882 O PHE A 59 -1.019 3.706 3.269 1.00 0.00 O ATOM 883 CB PHE A 59 -2.444 2.240 5.244 1.00 0.00 C ATOM 884 CG PHE A 59 -1.235 2.612 6.069 1.00 0.00 C ATOM 885 CD1 PHE A 59 -1.401 3.182 7.336 1.00 0.00 C ATOM 886 CD2 PHE A 59 0.049 2.416 5.551 1.00 0.00 C ATOM 887 CE1 PHE A 59 -0.278 3.550 8.090 1.00 0.00 C ATOM 888 CE2 PHE A 59 1.170 2.788 6.300 1.00 0.00 C ATOM 889 CZ PHE A 59 1.007 3.354 7.570 1.00 0.00 C ATOM 0 H PHE A 59 -3.615 2.963 2.651 1.00 0.00 H new ATOM 0 HA PHE A 59 -3.454 4.102 5.397 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.203 1.772 5.871 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.173 1.515 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -2.393 3.338 7.733 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.175 1.977 4.572 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -0.404 3.984 9.071 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.161 2.639 5.899 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.873 3.640 8.149 1.00 0.00 H new ATOM 899 N CYS A 60 -1.838 5.561 4.097 1.00 0.00 N ATOM 900 CA CYS A 60 -0.772 6.360 3.454 1.00 0.00 C ATOM 901 C CYS A 60 0.237 6.796 4.513 1.00 0.00 C ATOM 902 O CYS A 60 0.097 6.492 5.681 1.00 0.00 O ATOM 903 CB CYS A 60 -1.387 7.589 2.775 1.00 0.00 C ATOM 904 SG CYS A 60 -3.094 7.223 2.262 1.00 0.00 S ATOM 0 H CYS A 60 -2.514 6.094 4.644 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.265 5.758 2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.378 8.437 3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.790 7.873 1.908 1.00 0.00 H new ATOM 909 N CYS A 61 1.255 7.499 4.116 1.00 0.00 N ATOM 910 CA CYS A 61 2.277 7.945 5.110 1.00 0.00 C ATOM 911 C CYS A 61 3.010 9.178 4.575 1.00 0.00 C ATOM 912 O CYS A 61 3.576 9.158 3.502 1.00 0.00 O ATOM 913 CB CYS A 61 3.277 6.810 5.353 1.00 0.00 C ATOM 914 SG CYS A 61 2.785 5.863 6.815 1.00 0.00 S ATOM 0 H CYS A 61 1.428 7.786 3.153 1.00 0.00 H new ATOM 0 HA CYS A 61 1.786 8.202 6.049 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.318 6.156 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.278 7.218 5.493 1.00 0.00 H new ATOM 919 N THR A 62 2.996 10.255 5.315 1.00 0.00 N ATOM 920 CA THR A 62 3.680 11.497 4.849 1.00 0.00 C ATOM 921 C THR A 62 5.126 11.517 5.348 1.00 0.00 C ATOM 922 O THR A 62 5.517 12.378 6.112 1.00 0.00 O ATOM 923 CB THR A 62 2.939 12.719 5.398 1.00 0.00 C ATOM 924 OG1 THR A 62 2.678 12.530 6.782 1.00 0.00 O ATOM 925 CG2 THR A 62 1.618 12.895 4.648 1.00 0.00 C ATOM 0 H THR A 62 2.539 10.328 6.224 1.00 0.00 H new ATOM 0 HA THR A 62 3.677 11.520 3.759 1.00 0.00 H new ATOM 0 HB THR A 62 3.553 13.609 5.262 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.525 12.507 7.274 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.091 13.765 5.039 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.819 13.039 3.586 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.002 12.006 4.783 1.00 0.00 H new ATOM 933 N THR A 63 5.926 10.582 4.921 1.00 0.00 N ATOM 934 CA THR A 63 7.345 10.556 5.371 1.00 0.00 C ATOM 935 C THR A 63 8.128 9.545 4.533 1.00 0.00 C ATOM 936 O THR A 63 7.583 8.891 3.666 1.00 0.00 O ATOM 937 CB THR A 63 7.401 10.151 6.847 1.00 0.00 C ATOM 938 OG1 THR A 63 8.755 10.058 7.266 1.00 0.00 O ATOM 939 CG2 THR A 63 6.712 8.798 7.032 1.00 0.00 C ATOM 0 H THR A 63 5.659 9.835 4.280 1.00 0.00 H new ATOM 0 HA THR A 63 7.785 11.545 5.248 1.00 0.00 H new ATOM 0 HB THR A 63 6.890 10.903 7.448 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.788 9.800 8.211 1.00 0.00 H new ATOM 0 HG21 THR A 63 6.752 8.510 8.082 1.00 0.00 H new ATOM 0 HG22 THR A 63 5.672 8.873 6.716 1.00 0.00 H new ATOM 0 HG23 THR A 63 7.221 8.045 6.430 1.00 0.00 H new ATOM 947 N ASP A 64 9.402 9.415 4.783 1.00 0.00 N ATOM 948 CA ASP A 64 10.221 8.443 4.003 1.00 0.00 C ATOM 949 C ASP A 64 9.543 7.073 4.034 1.00 0.00 C ATOM 950 O ASP A 64 8.444 6.933 4.532 1.00 0.00 O ATOM 951 CB ASP A 64 11.613 8.333 4.627 1.00 0.00 C ATOM 952 CG ASP A 64 11.483 8.202 6.147 1.00 0.00 C ATOM 953 OD1 ASP A 64 10.756 7.326 6.584 1.00 0.00 O ATOM 954 OD2 ASP A 64 12.111 8.981 6.844 1.00 0.00 O ATOM 0 H ASP A 64 9.912 9.940 5.494 1.00 0.00 H new ATOM 0 HA ASP A 64 10.310 8.786 2.972 1.00 0.00 H new ATOM 0 HB2 ASP A 64 12.138 7.469 4.221 1.00 0.00 H new ATOM 0 HB3 ASP A 64 12.206 9.213 4.377 1.00 0.00 H new ATOM 959 N ASN A 65 10.188 6.063 3.506 1.00 0.00 N ATOM 960 CA ASN A 65 9.580 4.701 3.504 1.00 0.00 C ATOM 961 C ASN A 65 8.828 4.469 4.820 1.00 0.00 C ATOM 962 O ASN A 65 9.421 4.344 5.873 1.00 0.00 O ATOM 963 CB ASN A 65 10.685 3.655 3.349 1.00 0.00 C ATOM 964 CG ASN A 65 11.493 3.963 2.086 1.00 0.00 C ATOM 965 OD1 ASN A 65 10.995 3.830 0.986 1.00 0.00 O ATOM 966 ND2 ASN A 65 12.727 4.372 2.197 1.00 0.00 N ATOM 0 H ASN A 65 11.111 6.125 3.076 1.00 0.00 H new ATOM 0 HA ASN A 65 8.879 4.616 2.673 1.00 0.00 H new ATOM 0 HB2 ASN A 65 11.336 3.663 4.223 1.00 0.00 H new ATOM 0 HB3 ASN A 65 10.252 2.657 3.284 1.00 0.00 H new ATOM 0 HD21 ASN A 65 13.273 4.580 1.361 1.00 0.00 H new ATOM 0 HD22 ASN A 65 13.146 4.484 3.120 1.00 0.00 H new ATOM 973 N CYS A 66 7.522 4.431 4.767 1.00 0.00 N ATOM 974 CA CYS A 66 6.725 4.231 6.012 1.00 0.00 C ATOM 975 C CYS A 66 5.995 2.885 5.959 1.00 0.00 C ATOM 976 O CYS A 66 6.255 1.998 6.746 1.00 0.00 O ATOM 977 CB CYS A 66 5.699 5.364 6.132 1.00 0.00 C ATOM 978 SG CYS A 66 4.496 4.979 7.431 1.00 0.00 S ATOM 0 H CYS A 66 6.973 4.530 3.913 1.00 0.00 H new ATOM 0 HA CYS A 66 7.392 4.237 6.874 1.00 0.00 H new ATOM 0 HB2 CYS A 66 6.206 6.301 6.361 1.00 0.00 H new ATOM 0 HB3 CYS A 66 5.186 5.503 5.180 1.00 0.00 H new ATOM 983 N ASN A 67 5.073 2.738 5.046 1.00 0.00 N ATOM 984 CA ASN A 67 4.309 1.459 4.945 1.00 0.00 C ATOM 985 C ASN A 67 5.246 0.266 5.139 1.00 0.00 C ATOM 986 O ASN A 67 5.857 -0.215 4.205 1.00 0.00 O ATOM 987 CB ASN A 67 3.645 1.369 3.568 1.00 0.00 C ATOM 988 CG ASN A 67 2.792 2.617 3.327 1.00 0.00 C ATOM 989 OD1 ASN A 67 2.815 3.544 4.112 1.00 0.00 O ATOM 990 ND2 ASN A 67 2.031 2.678 2.269 1.00 0.00 N ATOM 0 H ASN A 67 4.815 3.450 4.363 1.00 0.00 H new ATOM 0 HA ASN A 67 3.546 1.439 5.723 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.405 1.280 2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.024 0.475 3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 67 1.456 3.504 2.101 1.00 0.00 H new ATOM 0 HD22 ASN A 67 2.011 1.900 1.610 1.00 0.00 H new ATOM 997 N HIS A 68 5.360 -0.218 6.347 1.00 0.00 N ATOM 998 CA HIS A 68 6.251 -1.382 6.602 1.00 0.00 C ATOM 999 C HIS A 68 5.545 -2.669 6.170 1.00 0.00 C ATOM 1000 O HIS A 68 5.319 -3.512 7.021 1.00 0.00 O ATOM 1001 CB HIS A 68 6.594 -1.464 8.094 1.00 0.00 C ATOM 1002 CG HIS A 68 5.382 -1.124 8.919 1.00 0.00 C ATOM 1003 ND1 HIS A 68 4.454 -2.080 9.302 1.00 0.00 N ATOM 1004 CD2 HIS A 68 4.934 0.063 9.444 1.00 0.00 C ATOM 1005 CE1 HIS A 68 3.505 -1.457 10.025 1.00 0.00 C ATOM 1006 NE2 HIS A 68 3.750 -0.149 10.142 1.00 0.00 N ATOM 1007 OXT HIS A 68 5.243 -2.789 4.994 1.00 0.00 O ATOM 0 H HIS A 68 4.874 0.144 7.167 1.00 0.00 H new ATOM 0 HA HIS A 68 7.171 -1.259 6.031 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.943 -2.467 8.341 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.407 -0.777 8.327 1.00 0.00 H new ATOM 0 HD1 HIS A 68 4.485 -3.074 9.077 1.00 0.00 H new ATOM 0 HD2 HIS A 68 5.427 1.017 9.332 1.00 0.00 H new ATOM 0 HE1 HIS A 68 2.649 -1.954 10.458 1.00 0.00 H new TER 1015 HIS A 68