USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 483 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 Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.09) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.347 K(o=-0.35,f=-9.2!) USER MOD Single : A 38 ASN : amide:sc= -0.721 K(o=-0.72,f=0) USER MOD Single : A 45 GLN : amide:sc= -1.21! X(o=-1.2!,f=-0.81) USER MOD Single : A 47 LYS NZ :NH3+ -131:sc= 1.22 (180deg=1.04) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -1.57! K(o=-1.6!,f=0.44) USER MOD Single : A 61 MET CE :methyl -158:sc= -0.112 (180deg=-0.768) USER MOD Single : A 67 CYS SG : rot 48:sc= 1.17 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -0.0696 K(o=-0.07,f=-0.93!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.549 -8.652 6.058 1.00 0.00 N ATOM 9 CA ILE A 13 1.239 -7.625 7.045 1.00 0.00 C ATOM 10 C ILE A 13 -0.048 -6.891 6.687 1.00 0.00 C ATOM 11 O ILE A 13 -0.460 -6.858 5.525 1.00 0.00 O ATOM 12 CB ILE A 13 2.368 -6.578 7.179 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.532 -5.793 5.879 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.683 -7.236 7.567 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.541 -4.675 5.984 1.00 0.00 C ATOM 0 HA ILE A 13 1.125 -8.148 7.995 1.00 0.00 H new ATOM 0 HB ILE A 13 2.087 -5.885 7.972 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.837 -6.476 5.086 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.567 -5.377 5.589 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.459 -6.475 7.654 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.566 -7.746 8.523 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.968 -7.959 6.802 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.611 -4.157 5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.226 -3.972 6.756 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.516 -5.088 6.245 1.00 0.00 H new ATOM 27 N ASP A 14 -0.666 -6.302 7.697 1.00 0.00 N ATOM 28 CA ASP A 14 -1.852 -5.482 7.517 1.00 0.00 C ATOM 29 C ASP A 14 -1.488 -4.029 7.787 1.00 0.00 C ATOM 30 O ASP A 14 -1.112 -3.675 8.905 1.00 0.00 O ATOM 31 CB ASP A 14 -2.967 -5.937 8.467 1.00 0.00 C ATOM 32 CG ASP A 14 -3.532 -7.299 8.108 1.00 0.00 C ATOM 33 OD1 ASP A 14 -2.860 -8.320 8.377 1.00 0.00 O ATOM 34 OD2 ASP A 14 -4.660 -7.360 7.575 1.00 0.00 O ATOM 0 H ASP A 14 -0.359 -6.379 8.667 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.217 -5.586 6.495 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.579 -5.967 9.485 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.771 -5.201 8.454 1.00 0.00 H new ATOM 39 N VAL A 15 -1.567 -3.198 6.759 1.00 0.00 N ATOM 40 CA VAL A 15 -1.148 -1.804 6.872 1.00 0.00 C ATOM 41 C VAL A 15 -2.299 -0.835 6.618 1.00 0.00 C ATOM 42 O VAL A 15 -2.957 -0.899 5.585 1.00 0.00 O ATOM 43 CB VAL A 15 0.009 -1.477 5.903 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.347 -1.514 6.626 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.019 -2.444 4.731 1.00 0.00 C ATOM 0 H VAL A 15 -1.916 -3.461 5.838 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.804 -1.677 7.898 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.149 -0.469 5.520 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.147 -1.281 5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.346 -0.780 7.431 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.508 -2.508 7.042 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.842 -2.195 4.061 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.146 -3.462 5.100 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.924 -2.370 4.190 1.00 0.00 H new ATOM 55 N PRO A 16 -2.541 0.084 7.561 1.00 0.00 N ATOM 56 CA PRO A 16 -3.593 1.098 7.441 1.00 0.00 C ATOM 57 C PRO A 16 -3.274 2.138 6.368 1.00 0.00 C ATOM 58 O PRO A 16 -2.326 2.915 6.496 1.00 0.00 O ATOM 59 CB PRO A 16 -3.636 1.762 8.825 1.00 0.00 C ATOM 60 CG PRO A 16 -2.795 0.910 9.716 1.00 0.00 C ATOM 61 CD PRO A 16 -1.809 0.209 8.824 1.00 0.00 C ATOM 0 HA PRO A 16 -4.543 0.653 7.144 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.250 2.781 8.781 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.659 1.824 9.196 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.281 1.517 10.462 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.409 0.190 10.258 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.892 0.786 8.704 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.524 -0.764 9.224 1.00 0.00 H new ATOM 69 N VAL A 17 -4.071 2.141 5.314 1.00 0.00 N ATOM 70 CA VAL A 17 -3.907 3.078 4.221 1.00 0.00 C ATOM 71 C VAL A 17 -5.164 3.948 4.075 1.00 0.00 C ATOM 72 O VAL A 17 -6.252 3.455 3.779 1.00 0.00 O ATOM 73 CB VAL A 17 -3.590 2.339 2.890 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.704 1.382 2.496 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.317 3.333 1.777 1.00 0.00 C ATOM 0 H VAL A 17 -4.850 1.493 5.193 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.060 3.724 4.450 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.691 1.744 3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.444 0.886 1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.836 0.635 3.279 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.632 1.938 2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.097 2.795 0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.194 3.964 1.629 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.463 3.955 2.046 1.00 0.00 H new ATOM 85 N PRO A 18 -5.035 5.257 4.324 1.00 0.00 N ATOM 86 CA PRO A 18 -6.155 6.201 4.216 1.00 0.00 C ATOM 87 C PRO A 18 -6.818 6.155 2.844 1.00 0.00 C ATOM 88 O PRO A 18 -6.137 6.195 1.823 1.00 0.00 O ATOM 89 CB PRO A 18 -5.496 7.562 4.432 1.00 0.00 C ATOM 90 CG PRO A 18 -4.253 7.273 5.199 1.00 0.00 C ATOM 91 CD PRO A 18 -3.788 5.921 4.739 1.00 0.00 C ATOM 0 HA PRO A 18 -6.946 5.974 4.930 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.270 8.046 3.482 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.152 8.235 4.984 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.493 8.032 5.011 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.447 7.275 6.272 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.080 5.998 3.914 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.288 5.374 5.538 1.00 0.00 H new ATOM 99 N ARG A 19 -8.151 6.104 2.826 1.00 0.00 N ATOM 100 CA ARG A 19 -8.910 5.995 1.575 1.00 0.00 C ATOM 101 C ARG A 19 -8.695 7.211 0.670 1.00 0.00 C ATOM 102 O ARG A 19 -9.058 7.192 -0.504 1.00 0.00 O ATOM 103 CB ARG A 19 -10.407 5.822 1.851 1.00 0.00 C ATOM 104 CG ARG A 19 -11.029 6.991 2.590 1.00 0.00 C ATOM 105 CD ARG A 19 -12.535 7.038 2.392 1.00 0.00 C ATOM 106 NE ARG A 19 -13.220 5.862 2.926 1.00 0.00 N ATOM 107 CZ ARG A 19 -14.471 5.531 2.600 1.00 0.00 C ATOM 108 NH1 ARG A 19 -15.124 6.223 1.674 1.00 0.00 N ATOM 109 NH2 ARG A 19 -15.070 4.500 3.184 1.00 0.00 N ATOM 0 H ARG A 19 -8.730 6.136 3.665 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.536 5.111 1.058 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.928 5.683 0.904 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.557 4.913 2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.803 6.912 3.653 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.586 7.923 2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.931 7.932 2.874 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.753 7.126 1.328 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.716 5.264 3.581 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.670 7.010 1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -16.080 5.968 1.427 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.574 3.954 3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.026 4.254 2.929 1.00 0.00 H new ATOM 123 N HIS A 20 -8.116 8.269 1.219 1.00 0.00 N ATOM 124 CA HIS A 20 -7.793 9.451 0.425 1.00 0.00 C ATOM 125 C HIS A 20 -6.437 9.272 -0.241 1.00 0.00 C ATOM 126 O HIS A 20 -6.278 9.520 -1.435 1.00 0.00 O ATOM 127 CB HIS A 20 -7.781 10.712 1.292 1.00 0.00 C ATOM 128 CG HIS A 20 -9.109 11.045 1.897 1.00 0.00 C ATOM 129 ND1 HIS A 20 -10.070 11.785 1.245 1.00 0.00 N ATOM 130 CD2 HIS A 20 -9.633 10.732 3.104 1.00 0.00 C ATOM 131 CE1 HIS A 20 -11.123 11.916 2.024 1.00 0.00 C ATOM 132 NE2 HIS A 20 -10.885 11.286 3.159 1.00 0.00 N ATOM 0 H HIS A 20 -7.861 8.336 2.204 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.562 9.568 -0.338 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -7.050 10.585 2.091 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.447 11.554 0.686 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.154 10.153 3.880 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -12.029 12.449 1.776 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -11.528 11.222 3.948 1.00 0.00 H new ATOM 141 N SER A 21 -5.474 8.790 0.534 1.00 0.00 N ATOM 142 CA SER A 21 -4.114 8.618 0.055 1.00 0.00 C ATOM 143 C SER A 21 -3.995 7.349 -0.785 1.00 0.00 C ATOM 144 O SER A 21 -3.097 7.225 -1.616 1.00 0.00 O ATOM 145 CB SER A 21 -3.156 8.547 1.245 1.00 0.00 C ATOM 146 OG SER A 21 -3.368 9.630 2.138 1.00 0.00 O ATOM 0 H SER A 21 -5.615 8.510 1.505 1.00 0.00 H new ATOM 0 HA SER A 21 -3.853 9.471 -0.571 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.296 7.604 1.773 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.126 8.562 0.888 1.00 0.00 H new ATOM 0 HG SER A 21 -2.744 9.560 2.891 1.00 0.00 H new ATOM 152 N VAL A 22 -4.921 6.417 -0.572 1.00 0.00 N ATOM 153 CA VAL A 22 -4.922 5.148 -1.293 1.00 0.00 C ATOM 154 C VAL A 22 -5.112 5.380 -2.793 1.00 0.00 C ATOM 155 O VAL A 22 -4.692 4.569 -3.618 1.00 0.00 O ATOM 156 CB VAL A 22 -6.020 4.190 -0.753 1.00 0.00 C ATOM 157 CG1 VAL A 22 -7.383 4.484 -1.360 1.00 0.00 C ATOM 158 CG2 VAL A 22 -5.641 2.740 -0.982 1.00 0.00 C ATOM 0 H VAL A 22 -5.684 6.518 0.098 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.953 4.676 -1.131 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.092 4.365 0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.119 3.790 -0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.676 5.506 -1.119 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.332 4.367 -2.442 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.428 2.093 -0.594 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.517 2.561 -2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.705 2.523 -0.467 1.00 0.00 H new ATOM 168 N GLY A 23 -5.726 6.510 -3.134 1.00 0.00 N ATOM 169 CA GLY A 23 -5.913 6.864 -4.525 1.00 0.00 C ATOM 170 C GLY A 23 -4.596 7.158 -5.209 1.00 0.00 C ATOM 171 O GLY A 23 -4.412 6.831 -6.375 1.00 0.00 O ATOM 0 H GLY A 23 -6.097 7.187 -2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.418 6.049 -5.043 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.562 7.737 -4.594 1.00 0.00 H new ATOM 175 N VAL A 24 -3.668 7.754 -4.468 1.00 0.00 N ATOM 176 CA VAL A 24 -2.352 8.077 -5.002 1.00 0.00 C ATOM 177 C VAL A 24 -1.498 6.816 -5.092 1.00 0.00 C ATOM 178 O VAL A 24 -0.652 6.685 -5.977 1.00 0.00 O ATOM 179 CB VAL A 24 -1.631 9.122 -4.126 1.00 0.00 C ATOM 180 CG1 VAL A 24 -0.306 9.541 -4.749 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.518 10.335 -3.895 1.00 0.00 C ATOM 0 H VAL A 24 -3.804 8.023 -3.494 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.493 8.499 -5.997 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.420 8.660 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.180 10.278 -4.110 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.339 8.669 -4.852 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.488 9.976 -5.732 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.990 11.059 -3.275 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.767 10.791 -4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.434 10.025 -3.391 1.00 0.00 H new ATOM 191 N VAL A 25 -1.741 5.887 -4.169 1.00 0.00 N ATOM 192 CA VAL A 25 -1.043 4.606 -4.160 1.00 0.00 C ATOM 193 C VAL A 25 -1.377 3.823 -5.425 1.00 0.00 C ATOM 194 O VAL A 25 -0.520 3.163 -6.011 1.00 0.00 O ATOM 195 CB VAL A 25 -1.414 3.764 -2.915 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.655 2.443 -2.900 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.143 4.545 -1.637 1.00 0.00 C ATOM 0 H VAL A 25 -2.419 6.000 -3.416 1.00 0.00 H new ATOM 0 HA VAL A 25 0.027 4.811 -4.124 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.480 3.543 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.935 1.872 -2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.903 1.871 -3.794 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.417 2.639 -2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.411 3.935 -0.774 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.085 4.802 -1.585 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.739 5.458 -1.635 1.00 0.00 H new ATOM 207 N ILE A 26 -2.628 3.921 -5.849 1.00 0.00 N ATOM 208 CA ILE A 26 -3.064 3.295 -7.085 1.00 0.00 C ATOM 209 C ILE A 26 -2.642 4.137 -8.283 1.00 0.00 C ATOM 210 O ILE A 26 -2.016 3.639 -9.223 1.00 0.00 O ATOM 211 CB ILE A 26 -4.597 3.105 -7.102 1.00 0.00 C ATOM 212 CG1 ILE A 26 -5.023 2.091 -6.041 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.089 2.672 -8.474 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.476 0.700 -6.278 1.00 0.00 C ATOM 0 H ILE A 26 -3.360 4.430 -5.353 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.591 2.315 -7.146 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.052 4.068 -6.872 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.692 2.441 -5.063 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.112 2.044 -6.012 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.172 2.548 -8.450 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.827 3.432 -9.211 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.621 1.726 -8.746 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.819 0.034 -5.486 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.828 0.330 -7.241 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.386 0.733 -6.278 1.00 0.00 H new ATOM 226 N GLY A 27 -2.967 5.419 -8.234 1.00 0.00 N ATOM 227 CA GLY A 27 -2.656 6.302 -9.331 1.00 0.00 C ATOM 228 C GLY A 27 -3.602 6.101 -10.495 1.00 0.00 C ATOM 229 O GLY A 27 -4.818 6.023 -10.313 1.00 0.00 O ATOM 0 H GLY A 27 -3.443 5.863 -7.449 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.710 7.337 -8.992 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.632 6.127 -9.660 1.00 0.00 H new ATOM 233 N ARG A 28 -3.048 6.012 -11.690 1.00 0.00 N ATOM 234 CA ARG A 28 -3.843 5.751 -12.875 1.00 0.00 C ATOM 235 C ARG A 28 -3.589 4.335 -13.373 1.00 0.00 C ATOM 236 O ARG A 28 -2.441 3.933 -13.543 1.00 0.00 O ATOM 237 CB ARG A 28 -3.517 6.776 -13.956 1.00 0.00 C ATOM 238 CG ARG A 28 -3.769 8.209 -13.512 1.00 0.00 C ATOM 239 CD ARG A 28 -3.499 9.196 -14.629 1.00 0.00 C ATOM 240 NE ARG A 28 -4.353 8.954 -15.787 1.00 0.00 N ATOM 241 CZ ARG A 28 -4.195 9.555 -16.962 1.00 0.00 C ATOM 242 NH1 ARG A 28 -3.223 10.443 -17.131 1.00 0.00 N ATOM 243 NH2 ARG A 28 -5.004 9.261 -17.969 1.00 0.00 N ATOM 0 H ARG A 28 -2.049 6.117 -11.866 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.900 5.840 -12.626 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.472 6.670 -14.246 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.117 6.565 -14.842 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.802 8.311 -13.178 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.133 8.443 -12.658 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.661 10.210 -14.264 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.453 9.128 -14.929 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.116 8.284 -15.689 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.595 10.665 -16.358 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.104 10.903 -18.034 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.747 8.574 -17.842 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.884 9.722 -18.871 1.00 0.00 H new ATOM 257 N SER A 29 -4.666 3.570 -13.561 1.00 0.00 N ATOM 258 CA SER A 29 -4.583 2.169 -13.985 1.00 0.00 C ATOM 259 C SER A 29 -3.848 1.309 -12.959 1.00 0.00 C ATOM 260 O SER A 29 -3.584 0.134 -13.198 1.00 0.00 O ATOM 261 CB SER A 29 -3.895 2.045 -15.349 1.00 0.00 C ATOM 262 OG SER A 29 -4.693 2.611 -16.379 1.00 0.00 O ATOM 0 H SER A 29 -5.620 3.903 -13.424 1.00 0.00 H new ATOM 0 HA SER A 29 -5.607 1.804 -14.068 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.927 2.546 -15.318 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.704 0.995 -15.569 1.00 0.00 H new ATOM 0 HG SER A 29 -4.231 2.520 -17.238 1.00 0.00 H new ATOM 268 N GLY A 30 -3.524 1.899 -11.816 1.00 0.00 N ATOM 269 CA GLY A 30 -2.771 1.188 -10.809 1.00 0.00 C ATOM 270 C GLY A 30 -1.286 1.176 -11.106 1.00 0.00 C ATOM 271 O GLY A 30 -0.530 0.505 -10.415 1.00 0.00 O ATOM 0 H GLY A 30 -3.771 2.858 -11.571 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.941 1.650 -9.837 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.135 0.163 -10.743 1.00 0.00 H new ATOM 275 N GLU A 31 -0.869 1.937 -12.122 1.00 0.00 N ATOM 276 CA GLU A 31 0.530 1.959 -12.562 1.00 0.00 C ATOM 277 C GLU A 31 1.474 2.272 -11.406 1.00 0.00 C ATOM 278 O GLU A 31 2.604 1.781 -11.365 1.00 0.00 O ATOM 279 CB GLU A 31 0.732 2.990 -13.677 1.00 0.00 C ATOM 280 CG GLU A 31 -0.019 2.671 -14.961 1.00 0.00 C ATOM 281 CD GLU A 31 0.416 1.367 -15.593 1.00 0.00 C ATOM 282 OE1 GLU A 31 1.580 1.272 -16.031 1.00 0.00 O ATOM 283 OE2 GLU A 31 -0.402 0.426 -15.654 1.00 0.00 O ATOM 0 H GLU A 31 -1.484 2.549 -12.658 1.00 0.00 H new ATOM 0 HA GLU A 31 0.764 0.965 -12.942 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.413 3.968 -13.315 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.796 3.064 -13.900 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.087 2.627 -14.749 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.131 3.482 -15.674 1.00 0.00 H new ATOM 290 N MET A 32 1.008 3.082 -10.464 1.00 0.00 N ATOM 291 CA MET A 32 1.820 3.452 -9.317 1.00 0.00 C ATOM 292 C MET A 32 2.008 2.256 -8.391 1.00 0.00 C ATOM 293 O MET A 32 3.125 1.957 -7.968 1.00 0.00 O ATOM 294 CB MET A 32 1.177 4.609 -8.553 1.00 0.00 C ATOM 295 CG MET A 32 2.058 5.159 -7.444 1.00 0.00 C ATOM 296 SD MET A 32 3.591 5.882 -8.069 1.00 0.00 S ATOM 297 CE MET A 32 4.463 6.200 -6.537 1.00 0.00 C ATOM 0 H MET A 32 0.075 3.493 -10.473 1.00 0.00 H new ATOM 0 HA MET A 32 2.796 3.774 -9.680 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.942 5.411 -9.252 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.233 4.273 -8.125 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.505 5.915 -6.887 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.297 4.358 -6.744 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.432 6.648 -6.756 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.878 6.883 -5.921 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.610 5.263 -6.001 1.00 0.00 H new ATOM 307 N ILE A 33 0.919 1.553 -8.106 1.00 0.00 N ATOM 308 CA ILE A 33 0.975 0.405 -7.213 1.00 0.00 C ATOM 309 C ILE A 33 1.641 -0.779 -7.918 1.00 0.00 C ATOM 310 O ILE A 33 2.193 -1.667 -7.270 1.00 0.00 O ATOM 311 CB ILE A 33 -0.432 0.006 -6.688 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.325 -0.706 -5.338 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.160 -0.887 -7.682 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.662 -1.136 -4.779 1.00 0.00 C ATOM 0 H ILE A 33 -0.008 1.757 -8.478 1.00 0.00 H new ATOM 0 HA ILE A 33 1.573 0.689 -6.347 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.006 0.924 -6.562 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.314 -1.582 -5.447 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.163 -0.043 -4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.141 -1.149 -7.285 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.280 -0.357 -8.627 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.581 -1.796 -7.847 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.513 -1.634 -3.821 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.296 -0.261 -4.638 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.143 -1.824 -5.474 1.00 0.00 H new ATOM 326 N LYS A 34 1.596 -0.778 -9.251 1.00 0.00 N ATOM 327 CA LYS A 34 2.272 -1.798 -10.037 1.00 0.00 C ATOM 328 C LYS A 34 3.777 -1.682 -9.843 1.00 0.00 C ATOM 329 O LYS A 34 4.477 -2.687 -9.748 1.00 0.00 O ATOM 330 CB LYS A 34 1.917 -1.672 -11.525 1.00 0.00 C ATOM 331 CG LYS A 34 0.437 -1.886 -11.832 1.00 0.00 C ATOM 332 CD LYS A 34 0.167 -1.886 -13.325 1.00 0.00 C ATOM 333 CE LYS A 34 -1.324 -1.973 -13.613 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.627 -1.803 -15.057 1.00 0.00 N ATOM 0 H LYS A 34 1.098 -0.081 -9.804 1.00 0.00 H new ATOM 0 HA LYS A 34 1.938 -2.777 -9.694 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.210 -0.682 -11.875 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.503 -2.397 -12.090 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.110 -2.833 -11.403 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.150 -1.101 -11.356 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.574 -0.979 -13.771 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.680 -2.728 -13.790 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.702 -2.938 -13.275 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.848 -1.207 -13.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.640 -1.970 -15.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.384 -0.836 -15.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.070 -2.484 -15.611 1.00 0.00 H new ATOM 348 N LYS A 35 4.266 -0.447 -9.759 1.00 0.00 N ATOM 349 CA LYS A 35 5.681 -0.209 -9.513 1.00 0.00 C ATOM 350 C LYS A 35 6.089 -0.730 -8.143 1.00 0.00 C ATOM 351 O LYS A 35 7.124 -1.370 -8.012 1.00 0.00 O ATOM 352 CB LYS A 35 6.034 1.280 -9.637 1.00 0.00 C ATOM 353 CG LYS A 35 7.339 1.643 -8.935 1.00 0.00 C ATOM 354 CD LYS A 35 7.872 2.998 -9.363 1.00 0.00 C ATOM 355 CE LYS A 35 8.482 2.934 -10.752 1.00 0.00 C ATOM 356 NZ LYS A 35 9.359 4.100 -11.025 1.00 0.00 N ATOM 0 H LYS A 35 3.704 0.399 -9.857 1.00 0.00 H new ATOM 0 HA LYS A 35 6.237 -0.753 -10.276 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.110 1.543 -10.692 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.224 1.876 -9.217 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.180 1.643 -7.857 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.087 0.879 -9.147 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.064 3.730 -9.351 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.622 3.339 -8.649 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.058 2.014 -10.853 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.687 2.896 -11.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.756 4.019 -11.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.804 4.976 -10.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.133 4.123 -10.330 1.00 0.00 H new ATOM 370 N ILE A 36 5.277 -0.465 -7.126 1.00 0.00 N ATOM 371 CA ILE A 36 5.582 -0.923 -5.772 1.00 0.00 C ATOM 372 C ILE A 36 5.726 -2.436 -5.743 1.00 0.00 C ATOM 373 O ILE A 36 6.754 -2.977 -5.331 1.00 0.00 O ATOM 374 CB ILE A 36 4.474 -0.559 -4.775 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.009 0.877 -4.965 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.963 -0.765 -3.348 1.00 0.00 C ATOM 377 CD1 ILE A 36 2.688 1.145 -4.293 1.00 0.00 C ATOM 0 H ILE A 36 4.407 0.061 -7.210 1.00 0.00 H new ATOM 0 HA ILE A 36 6.511 -0.429 -5.486 1.00 0.00 H new ATOM 0 HB ILE A 36 3.625 -1.217 -4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.762 1.556 -4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.922 1.090 -6.030 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.168 -0.503 -2.650 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.242 -1.809 -3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.830 -0.130 -3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.400 2.183 -4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.927 0.486 -4.711 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.780 0.960 -3.223 1.00 0.00 H new ATOM 389 N GLN A 37 4.676 -3.105 -6.193 1.00 0.00 N ATOM 390 CA GLN A 37 4.604 -4.552 -6.177 1.00 0.00 C ATOM 391 C GLN A 37 5.693 -5.183 -7.050 1.00 0.00 C ATOM 392 O GLN A 37 6.078 -6.329 -6.834 1.00 0.00 O ATOM 393 CB GLN A 37 3.218 -4.987 -6.640 1.00 0.00 C ATOM 394 CG GLN A 37 2.089 -4.428 -5.790 1.00 0.00 C ATOM 395 CD GLN A 37 0.719 -4.854 -6.281 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.186 -5.883 -5.866 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.143 -4.066 -7.174 1.00 0.00 N ATOM 0 H GLN A 37 3.847 -2.654 -6.581 1.00 0.00 H new ATOM 0 HA GLN A 37 4.775 -4.899 -5.158 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.074 -4.672 -7.673 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.165 -6.076 -6.629 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.219 -4.757 -4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.147 -3.340 -5.787 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.619 -3.222 -7.492 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.777 -4.303 -7.545 1.00 0.00 H new ATOM 406 N ASN A 38 6.192 -4.432 -8.025 1.00 0.00 N ATOM 407 CA ASN A 38 7.259 -4.917 -8.897 1.00 0.00 C ATOM 408 C ASN A 38 8.630 -4.675 -8.264 1.00 0.00 C ATOM 409 O ASN A 38 9.480 -5.565 -8.240 1.00 0.00 O ATOM 410 CB ASN A 38 7.190 -4.223 -10.261 1.00 0.00 C ATOM 411 CG ASN A 38 8.236 -4.728 -11.245 1.00 0.00 C ATOM 412 OD1 ASN A 38 8.740 -3.968 -12.076 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.550 -6.014 -11.183 1.00 0.00 N ATOM 0 H ASN A 38 5.876 -3.485 -8.233 1.00 0.00 H new ATOM 0 HA ASN A 38 7.121 -5.990 -9.034 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.198 -4.372 -10.687 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.320 -3.150 -10.122 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.229 -6.405 -11.836 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.113 -6.612 -10.482 1.00 0.00 H new ATOM 420 N ASP A 39 8.827 -3.474 -7.730 1.00 0.00 N ATOM 421 CA ASP A 39 10.115 -3.074 -7.174 1.00 0.00 C ATOM 422 C ASP A 39 10.385 -3.814 -5.877 1.00 0.00 C ATOM 423 O ASP A 39 11.530 -4.126 -5.547 1.00 0.00 O ATOM 424 CB ASP A 39 10.136 -1.561 -6.923 1.00 0.00 C ATOM 425 CG ASP A 39 11.518 -1.041 -6.587 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.307 -0.789 -7.524 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.822 -0.871 -5.389 1.00 0.00 O ATOM 0 H ASP A 39 8.105 -2.756 -7.670 1.00 0.00 H new ATOM 0 HA ASP A 39 10.895 -3.327 -7.893 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.764 -1.045 -7.808 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.455 -1.323 -6.106 1.00 0.00 H new ATOM 432 N ALA A 40 9.322 -4.099 -5.144 1.00 0.00 N ATOM 433 CA ALA A 40 9.440 -4.817 -3.892 1.00 0.00 C ATOM 434 C ALA A 40 9.136 -6.302 -4.064 1.00 0.00 C ATOM 435 O ALA A 40 9.381 -7.097 -3.167 1.00 0.00 O ATOM 436 CB ALA A 40 8.526 -4.204 -2.844 1.00 0.00 C ATOM 0 H ALA A 40 8.368 -3.843 -5.397 1.00 0.00 H new ATOM 0 HA ALA A 40 10.473 -4.730 -3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.625 -4.754 -1.908 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.803 -3.162 -2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.493 -4.256 -3.187 1.00 0.00 H new ATOM 442 N GLY A 41 8.606 -6.666 -5.226 1.00 0.00 N ATOM 443 CA GLY A 41 8.265 -8.057 -5.492 1.00 0.00 C ATOM 444 C GLY A 41 7.183 -8.564 -4.560 1.00 0.00 C ATOM 445 O GLY A 41 7.169 -9.736 -4.184 1.00 0.00 O ATOM 0 H GLY A 41 8.405 -6.023 -5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.930 -8.157 -6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.156 -8.676 -5.384 1.00 0.00 H new ATOM 449 N VAL A 42 6.270 -7.678 -4.200 1.00 0.00 N ATOM 450 CA VAL A 42 5.244 -7.982 -3.215 1.00 0.00 C ATOM 451 C VAL A 42 3.865 -7.998 -3.845 1.00 0.00 C ATOM 452 O VAL A 42 3.703 -7.744 -5.040 1.00 0.00 O ATOM 453 CB VAL A 42 5.224 -6.940 -2.074 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.543 -6.927 -1.330 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.895 -5.550 -2.613 1.00 0.00 C ATOM 0 H VAL A 42 6.218 -6.733 -4.579 1.00 0.00 H new ATOM 0 HA VAL A 42 5.489 -8.966 -2.815 1.00 0.00 H new ATOM 0 HB VAL A 42 4.441 -7.227 -1.371 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.503 -6.185 -0.532 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.729 -7.912 -0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.348 -6.674 -2.020 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.887 -4.834 -1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.648 -5.255 -3.344 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.915 -5.567 -3.089 1.00 0.00 H new ATOM 465 N ARG A 43 2.881 -8.303 -3.025 1.00 0.00 N ATOM 466 CA ARG A 43 1.494 -8.164 -3.411 1.00 0.00 C ATOM 467 C ARG A 43 0.818 -7.172 -2.483 1.00 0.00 C ATOM 468 O ARG A 43 0.973 -7.254 -1.263 1.00 0.00 O ATOM 469 CB ARG A 43 0.767 -9.510 -3.351 1.00 0.00 C ATOM 470 CG ARG A 43 -0.721 -9.420 -3.668 1.00 0.00 C ATOM 471 CD ARG A 43 -0.966 -8.933 -5.088 1.00 0.00 C ATOM 472 NE ARG A 43 -0.320 -9.793 -6.076 1.00 0.00 N ATOM 473 CZ ARG A 43 0.042 -9.393 -7.292 1.00 0.00 C ATOM 474 NH1 ARG A 43 -0.193 -8.147 -7.690 1.00 0.00 N ATOM 475 NH2 ARG A 43 0.642 -10.246 -8.108 1.00 0.00 N ATOM 0 H ARG A 43 3.020 -8.653 -2.077 1.00 0.00 H new ATOM 0 HA ARG A 43 1.451 -7.804 -4.439 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.238 -10.198 -4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.892 -9.936 -2.355 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.181 -10.399 -3.535 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.203 -8.743 -2.963 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.038 -8.900 -5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.592 -7.915 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.135 -10.762 -5.817 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.654 -7.489 -7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.088 -7.848 -8.624 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.824 -11.202 -7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.923 -9.947 -9.042 1.00 0.00 H new ATOM 489 N ILE A 44 0.103 -6.228 -3.069 1.00 0.00 N ATOM 490 CA ILE A 44 -0.652 -5.253 -2.308 1.00 0.00 C ATOM 491 C ILE A 44 -2.130 -5.367 -2.649 1.00 0.00 C ATOM 492 O ILE A 44 -2.558 -5.006 -3.744 1.00 0.00 O ATOM 493 CB ILE A 44 -0.168 -3.815 -2.598 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.301 -3.651 -2.199 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.033 -2.799 -1.867 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.919 -2.365 -2.699 1.00 0.00 C ATOM 0 H ILE A 44 0.030 -6.117 -4.080 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.497 -5.460 -1.249 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.258 -3.635 -3.669 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.381 -3.685 -1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.872 -4.495 -2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.675 -1.793 -2.085 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.067 -2.896 -2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.978 -2.979 -0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.960 -2.314 -2.381 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.871 -2.337 -3.788 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.372 -1.515 -2.290 1.00 0.00 H new ATOM 508 N GLN A 45 -2.903 -5.883 -1.711 1.00 0.00 N ATOM 509 CA GLN A 45 -4.337 -6.017 -1.894 1.00 0.00 C ATOM 510 C GLN A 45 -5.067 -5.310 -0.768 1.00 0.00 C ATOM 511 O GLN A 45 -4.899 -5.657 0.400 1.00 0.00 O ATOM 512 CB GLN A 45 -4.740 -7.494 -1.944 1.00 0.00 C ATOM 513 CG GLN A 45 -4.316 -8.198 -3.223 1.00 0.00 C ATOM 514 CD GLN A 45 -5.093 -7.722 -4.439 1.00 0.00 C ATOM 515 OE1 GLN A 45 -4.564 -7.671 -5.552 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.364 -7.398 -4.245 1.00 0.00 N ATOM 0 H GLN A 45 -2.560 -6.218 -0.811 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.613 -5.556 -2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.300 -8.011 -1.092 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.822 -7.570 -1.839 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.252 -8.032 -3.389 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.456 -9.273 -3.105 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.767 -7.453 -3.310 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.939 -7.094 -5.031 1.00 0.00 H new ATOM 525 N PHE A 46 -5.854 -4.307 -1.114 1.00 0.00 N ATOM 526 CA PHE A 46 -6.606 -3.564 -0.120 1.00 0.00 C ATOM 527 C PHE A 46 -7.815 -4.373 0.320 1.00 0.00 C ATOM 528 O PHE A 46 -8.757 -4.568 -0.450 1.00 0.00 O ATOM 529 CB PHE A 46 -7.041 -2.202 -0.672 1.00 0.00 C ATOM 530 CG PHE A 46 -5.894 -1.366 -1.163 1.00 0.00 C ATOM 531 CD1 PHE A 46 -4.738 -1.249 -0.413 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.964 -0.710 -2.382 1.00 0.00 C ATOM 533 CE1 PHE A 46 -3.673 -0.496 -0.865 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.900 0.042 -2.841 1.00 0.00 C ATOM 535 CZ PHE A 46 -3.753 0.151 -2.080 1.00 0.00 C ATOM 0 H PHE A 46 -5.989 -3.989 -2.074 1.00 0.00 H new ATOM 0 HA PHE A 46 -5.965 -3.386 0.743 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.745 -2.357 -1.490 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.573 -1.655 0.107 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.668 -1.754 0.539 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.860 -0.788 -2.980 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.777 -0.414 -0.267 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.965 0.544 -3.795 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.921 0.741 -2.435 1.00 0.00 H new ATOM 545 N LYS A 47 -7.766 -4.855 1.553 1.00 0.00 N ATOM 546 CA LYS A 47 -8.834 -5.670 2.107 1.00 0.00 C ATOM 547 C LYS A 47 -10.126 -4.866 2.141 1.00 0.00 C ATOM 548 O LYS A 47 -10.243 -3.892 2.883 1.00 0.00 O ATOM 549 CB LYS A 47 -8.445 -6.141 3.511 1.00 0.00 C ATOM 550 CG LYS A 47 -7.084 -6.823 3.559 1.00 0.00 C ATOM 551 CD LYS A 47 -6.625 -7.072 4.986 1.00 0.00 C ATOM 552 CE LYS A 47 -7.348 -8.246 5.625 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.066 -8.332 7.083 1.00 0.00 N ATOM 0 H LYS A 47 -6.989 -4.693 2.194 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.991 -6.548 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.439 -5.285 4.186 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.204 -6.832 3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.134 -7.771 3.023 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.349 -6.204 3.044 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.552 -7.261 4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.794 -6.175 5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.422 -8.143 5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.041 -9.172 5.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.794 -9.306 7.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.289 -7.685 7.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.917 -8.066 7.618 1.00 0.00 H new ATOM 650 N GLU A 55 -9.532 4.622 6.939 1.00 0.00 N ATOM 651 CA GLU A 55 -8.331 3.898 6.559 1.00 0.00 C ATOM 652 C GLU A 55 -8.658 2.457 6.196 1.00 0.00 C ATOM 653 O GLU A 55 -9.231 1.715 6.993 1.00 0.00 O ATOM 654 CB GLU A 55 -7.304 3.916 7.693 1.00 0.00 C ATOM 655 CG GLU A 55 -6.801 5.305 8.049 1.00 0.00 C ATOM 656 CD GLU A 55 -5.787 5.279 9.176 1.00 0.00 C ATOM 657 OE1 GLU A 55 -6.202 5.253 10.352 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.571 5.284 8.892 1.00 0.00 O ATOM 0 HA GLU A 55 -7.908 4.397 5.687 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.749 3.464 8.579 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.454 3.295 7.410 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.350 5.762 7.168 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.645 5.932 8.337 1.00 0.00 H new ATOM 665 N LYS A 56 -8.290 2.076 4.989 1.00 0.00 N ATOM 666 CA LYS A 56 -8.419 0.703 4.537 1.00 0.00 C ATOM 667 C LYS A 56 -7.212 -0.086 5.006 1.00 0.00 C ATOM 668 O LYS A 56 -6.216 0.497 5.410 1.00 0.00 O ATOM 669 CB LYS A 56 -8.513 0.663 3.009 1.00 0.00 C ATOM 670 CG LYS A 56 -9.809 1.247 2.472 1.00 0.00 C ATOM 671 CD LYS A 56 -9.913 1.111 0.963 1.00 0.00 C ATOM 672 CE LYS A 56 -10.035 -0.343 0.536 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.453 -0.465 -0.884 1.00 0.00 N ATOM 0 H LYS A 56 -7.893 2.708 4.294 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.326 0.263 4.952 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.672 1.212 2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.421 -0.370 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.655 0.744 2.940 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.873 2.300 2.746 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.779 1.669 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -9.034 1.555 0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.078 -0.846 0.678 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.759 -0.850 1.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.526 -1.471 -1.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.378 -0.007 -1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.749 -0.003 -1.494 1.00 0.00 H new ATOM 687 N ILE A 57 -7.288 -1.397 4.981 1.00 0.00 N ATOM 688 CA ILE A 57 -6.134 -2.197 5.344 1.00 0.00 C ATOM 689 C ILE A 57 -5.518 -2.837 4.112 1.00 0.00 C ATOM 690 O ILE A 57 -6.126 -3.692 3.470 1.00 0.00 O ATOM 691 CB ILE A 57 -6.476 -3.285 6.381 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.033 -2.647 7.661 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.245 -4.126 6.692 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.078 -1.681 8.333 1.00 0.00 C ATOM 0 H ILE A 57 -8.119 -1.927 4.719 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.413 -1.519 5.802 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.241 -3.938 5.962 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.957 -2.121 7.420 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.291 -3.437 8.366 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.502 -4.890 7.426 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.891 -4.604 5.779 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.459 -3.486 7.094 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.544 -1.273 9.230 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.163 -2.206 8.607 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.839 -0.869 7.646 1.00 0.00 H new ATOM 706 N ALA A 58 -4.321 -2.392 3.776 1.00 0.00 N ATOM 707 CA ALA A 58 -3.564 -2.979 2.695 1.00 0.00 C ATOM 708 C ALA A 58 -2.929 -4.273 3.181 1.00 0.00 C ATOM 709 O ALA A 58 -2.409 -4.329 4.296 1.00 0.00 O ATOM 710 CB ALA A 58 -2.492 -2.006 2.216 1.00 0.00 C ATOM 0 H ALA A 58 -3.851 -1.617 4.245 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.227 -3.194 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.927 -2.459 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.964 -1.089 1.864 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.817 -1.774 3.040 1.00 0.00 H new ATOM 716 N HIS A 59 -2.996 -5.321 2.381 1.00 0.00 N ATOM 717 CA HIS A 59 -2.377 -6.575 2.763 1.00 0.00 C ATOM 718 C HIS A 59 -1.132 -6.800 1.920 1.00 0.00 C ATOM 719 O HIS A 59 -1.221 -7.193 0.756 1.00 0.00 O ATOM 720 CB HIS A 59 -3.366 -7.733 2.592 1.00 0.00 C ATOM 721 CG HIS A 59 -3.023 -8.951 3.397 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.683 -10.150 3.261 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.112 -9.141 4.377 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.194 -11.021 4.120 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.238 -10.437 4.815 1.00 0.00 N ATOM 0 H HIS A 59 -3.466 -5.330 1.476 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.091 -6.531 3.814 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.362 -7.392 2.875 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.410 -8.007 1.538 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.412 -8.407 4.748 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.522 -12.044 4.236 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.685 -10.873 5.553 1.00 0.00 H new ATOM 734 N ILE A 60 0.021 -6.530 2.512 1.00 0.00 N ATOM 735 CA ILE A 60 1.293 -6.740 1.840 1.00 0.00 C ATOM 736 C ILE A 60 1.762 -8.152 2.126 1.00 0.00 C ATOM 737 O ILE A 60 1.681 -8.609 3.265 1.00 0.00 O ATOM 738 CB ILE A 60 2.368 -5.739 2.315 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.820 -4.311 2.273 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.621 -5.854 1.457 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.788 -3.271 2.797 1.00 0.00 C ATOM 0 H ILE A 60 0.102 -6.163 3.460 1.00 0.00 H new ATOM 0 HA ILE A 60 1.147 -6.585 0.771 1.00 0.00 H new ATOM 0 HB ILE A 60 2.634 -5.979 3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.556 -4.063 1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.901 -4.267 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.368 -5.141 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.022 -6.865 1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.372 -5.638 0.418 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.330 -2.284 2.736 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.034 -3.493 3.835 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.698 -3.286 2.197 1.00 0.00 H new ATOM 753 N MET A 61 2.241 -8.849 1.110 1.00 0.00 N ATOM 754 CA MET A 61 2.531 -10.266 1.262 1.00 0.00 C ATOM 755 C MET A 61 3.794 -10.666 0.521 1.00 0.00 C ATOM 756 O MET A 61 4.342 -9.889 -0.266 1.00 0.00 O ATOM 757 CB MET A 61 1.343 -11.107 0.793 1.00 0.00 C ATOM 758 CG MET A 61 0.160 -11.058 1.748 1.00 0.00 C ATOM 759 SD MET A 61 -1.271 -11.968 1.142 1.00 0.00 S ATOM 760 CE MET A 61 -1.664 -11.020 -0.324 1.00 0.00 C ATOM 0 H MET A 61 2.435 -8.466 0.185 1.00 0.00 H new ATOM 0 HA MET A 61 2.701 -10.456 2.322 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.024 -10.757 -0.189 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.663 -12.142 0.674 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.462 -11.466 2.713 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.122 -10.018 1.916 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.707 -11.185 -0.595 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.503 -9.960 -0.126 1.00 0.00 H new ATOM 0 HE3 MET A 61 -1.021 -11.337 -1.145 1.00 0.00 H new ATOM 770 N GLY A 62 4.238 -11.886 0.786 1.00 0.00 N ATOM 771 CA GLY A 62 5.486 -12.374 0.244 1.00 0.00 C ATOM 772 C GLY A 62 6.441 -12.744 1.357 1.00 0.00 C ATOM 773 O GLY A 62 6.100 -13.549 2.222 1.00 0.00 O ATOM 0 H GLY A 62 3.745 -12.555 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.300 -13.243 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.936 -11.611 -0.390 1.00 0.00 H new ATOM 777 N PRO A 63 7.646 -12.170 1.367 1.00 0.00 N ATOM 778 CA PRO A 63 8.601 -12.339 2.461 1.00 0.00 C ATOM 779 C PRO A 63 8.264 -11.406 3.622 1.00 0.00 C ATOM 780 O PRO A 63 8.009 -10.221 3.420 1.00 0.00 O ATOM 781 CB PRO A 63 9.943 -11.935 1.828 1.00 0.00 C ATOM 782 CG PRO A 63 9.654 -11.687 0.378 1.00 0.00 C ATOM 783 CD PRO A 63 8.203 -11.323 0.313 1.00 0.00 C ATOM 0 HA PRO A 63 8.602 -13.350 2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.347 -11.042 2.304 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.685 -12.724 1.949 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.278 -10.884 -0.014 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.863 -12.574 -0.221 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.036 -10.263 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.768 -11.541 -0.662 1.00 0.00 H new ATOM 791 N PRO A 64 8.261 -11.951 4.855 1.00 0.00 N ATOM 792 CA PRO A 64 7.890 -11.217 6.076 1.00 0.00 C ATOM 793 C PRO A 64 8.631 -9.894 6.257 1.00 0.00 C ATOM 794 O PRO A 64 8.037 -8.903 6.678 1.00 0.00 O ATOM 795 CB PRO A 64 8.262 -12.186 7.198 1.00 0.00 C ATOM 796 CG PRO A 64 8.165 -13.533 6.576 1.00 0.00 C ATOM 797 CD PRO A 64 8.603 -13.355 5.150 1.00 0.00 C ATOM 0 HA PRO A 64 6.838 -10.931 6.051 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.268 -11.993 7.572 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.583 -12.091 8.046 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.801 -14.250 7.094 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.146 -13.916 6.628 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.671 -13.541 5.032 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.084 -14.043 4.482 1.00 0.00 H new ATOM 805 N ASP A 65 9.926 -9.876 5.955 1.00 0.00 N ATOM 806 CA ASP A 65 10.714 -8.649 6.066 1.00 0.00 C ATOM 807 C ASP A 65 10.444 -7.749 4.870 1.00 0.00 C ATOM 808 O ASP A 65 10.344 -6.529 4.996 1.00 0.00 O ATOM 809 CB ASP A 65 12.213 -8.959 6.160 1.00 0.00 C ATOM 810 CG ASP A 65 13.063 -7.700 6.237 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.967 -6.974 7.248 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.844 -7.438 5.293 1.00 0.00 O ATOM 0 H ASP A 65 10.450 -10.690 5.634 1.00 0.00 H new ATOM 0 HA ASP A 65 10.416 -8.136 6.980 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.399 -9.574 7.040 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.515 -9.545 5.292 1.00 0.00 H new ATOM 817 N ARG A 66 10.297 -8.371 3.707 1.00 0.00 N ATOM 818 CA ARG A 66 10.000 -7.648 2.477 1.00 0.00 C ATOM 819 C ARG A 66 8.651 -6.939 2.577 1.00 0.00 C ATOM 820 O ARG A 66 8.465 -5.866 2.011 1.00 0.00 O ATOM 821 CB ARG A 66 10.016 -8.618 1.299 1.00 0.00 C ATOM 822 CG ARG A 66 9.584 -8.027 -0.033 1.00 0.00 C ATOM 823 CD ARG A 66 10.494 -6.888 -0.456 1.00 0.00 C ATOM 824 NE ARG A 66 11.904 -7.288 -0.511 1.00 0.00 N ATOM 825 CZ ARG A 66 12.630 -7.337 -1.630 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.059 -7.120 -2.807 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.918 -7.644 -1.572 1.00 0.00 N ATOM 0 H ARG A 66 10.379 -9.381 3.590 1.00 0.00 H new ATOM 0 HA ARG A 66 10.764 -6.886 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.025 -9.017 1.191 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.364 -9.460 1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.592 -8.804 -0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.558 -7.666 0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.184 -6.524 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.382 -6.059 0.242 1.00 0.00 H new ATOM 0 HE ARG A 66 12.360 -7.546 0.364 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.061 -6.915 -2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.618 -7.158 -3.660 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.355 -7.843 -0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.472 -7.681 -2.427 1.00 0.00 H new ATOM 841 N CYS A 67 7.723 -7.546 3.306 1.00 0.00 N ATOM 842 CA CYS A 67 6.422 -6.939 3.557 1.00 0.00 C ATOM 843 C CYS A 67 6.586 -5.598 4.255 1.00 0.00 C ATOM 844 O CYS A 67 5.958 -4.618 3.874 1.00 0.00 O ATOM 845 CB CYS A 67 5.553 -7.870 4.406 1.00 0.00 C ATOM 846 SG CYS A 67 5.181 -9.457 3.622 1.00 0.00 S ATOM 0 H CYS A 67 7.848 -8.463 3.736 1.00 0.00 H new ATOM 0 HA CYS A 67 5.929 -6.776 2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.058 -8.055 5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.616 -7.363 4.637 1.00 0.00 H new ATOM 0 HG CYS A 67 6.276 -9.976 3.151 1.00 0.00 H new ATOM 852 N GLU A 68 7.458 -5.547 5.252 1.00 0.00 N ATOM 853 CA GLU A 68 7.675 -4.318 6.001 1.00 0.00 C ATOM 854 C GLU A 68 8.541 -3.340 5.217 1.00 0.00 C ATOM 855 O GLU A 68 8.455 -2.129 5.417 1.00 0.00 O ATOM 856 CB GLU A 68 8.300 -4.615 7.359 1.00 0.00 C ATOM 857 CG GLU A 68 7.363 -5.354 8.291 1.00 0.00 C ATOM 858 CD GLU A 68 7.953 -5.547 9.667 1.00 0.00 C ATOM 859 OE1 GLU A 68 7.756 -4.664 10.530 1.00 0.00 O ATOM 860 OE2 GLU A 68 8.615 -6.576 9.895 1.00 0.00 O ATOM 0 H GLU A 68 8.024 -6.338 5.560 1.00 0.00 H new ATOM 0 HA GLU A 68 6.703 -3.852 6.163 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.203 -5.208 7.215 1.00 0.00 H new ATOM 0 HB3 GLU A 68 8.604 -3.678 7.826 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.427 -4.801 8.374 1.00 0.00 H new ATOM 0 HG3 GLU A 68 7.121 -6.327 7.863 1.00 0.00 H new ATOM 867 N HIS A 69 9.369 -3.853 4.319 1.00 0.00 N ATOM 868 CA HIS A 69 10.174 -2.985 3.475 1.00 0.00 C ATOM 869 C HIS A 69 9.278 -2.328 2.429 1.00 0.00 C ATOM 870 O HIS A 69 9.416 -1.143 2.126 1.00 0.00 O ATOM 871 CB HIS A 69 11.299 -3.770 2.804 1.00 0.00 C ATOM 872 CG HIS A 69 12.466 -2.914 2.430 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.640 -2.902 3.148 1.00 0.00 N ATOM 874 CD2 HIS A 69 12.638 -2.037 1.413 1.00 0.00 C ATOM 875 CE1 HIS A 69 14.480 -2.046 2.596 1.00 0.00 C ATOM 876 NE2 HIS A 69 13.897 -1.508 1.541 1.00 0.00 N ATOM 0 H HIS A 69 9.500 -4.852 4.158 1.00 0.00 H new ATOM 0 HA HIS A 69 10.633 -2.213 4.093 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.635 -4.559 3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.911 -4.257 1.909 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.918 -1.798 0.644 1.00 0.00 H new ATOM 0 HE1 HIS A 69 15.476 -1.823 2.948 1.00 0.00 H new ATOM 0 HE2 HIS A 69 14.314 -0.813 0.922 1.00 0.00 H new ATOM 885 N ALA A 70 8.347 -3.113 1.897 1.00 0.00 N ATOM 886 CA ALA A 70 7.338 -2.603 0.984 1.00 0.00 C ATOM 887 C ALA A 70 6.373 -1.697 1.734 1.00 0.00 C ATOM 888 O ALA A 70 5.820 -0.752 1.172 1.00 0.00 O ATOM 889 CB ALA A 70 6.589 -3.752 0.326 1.00 0.00 C ATOM 0 H ALA A 70 8.273 -4.113 2.086 1.00 0.00 H new ATOM 0 HA ALA A 70 7.829 -2.023 0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.837 -3.354 -0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.291 -4.372 -0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.102 -4.355 1.092 1.00 0.00 H new ATOM 895 N ALA A 71 6.190 -1.995 3.020 1.00 0.00 N ATOM 896 CA ALA A 71 5.391 -1.167 3.902 1.00 0.00 C ATOM 897 C ALA A 71 5.988 0.222 3.969 1.00 0.00 C ATOM 898 O ALA A 71 5.270 1.212 4.034 1.00 0.00 O ATOM 899 CB ALA A 71 5.318 -1.767 5.298 1.00 0.00 C ATOM 0 H ALA A 71 6.593 -2.816 3.472 1.00 0.00 H new ATOM 0 HA ALA A 71 4.378 -1.113 3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.713 -1.126 5.939 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.866 -2.757 5.245 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.323 -1.849 5.712 1.00 0.00 H new ATOM 905 N ARG A 72 7.319 0.286 3.937 1.00 0.00 N ATOM 906 CA ARG A 72 8.009 1.561 3.961 1.00 0.00 C ATOM 907 C ARG A 72 7.770 2.315 2.664 1.00 0.00 C ATOM 908 O ARG A 72 7.576 3.523 2.682 1.00 0.00 O ATOM 909 CB ARG A 72 9.513 1.388 4.221 1.00 0.00 C ATOM 910 CG ARG A 72 10.272 2.709 4.316 1.00 0.00 C ATOM 911 CD ARG A 72 10.835 3.147 2.969 1.00 0.00 C ATOM 912 NE ARG A 72 10.927 4.605 2.856 1.00 0.00 N ATOM 913 CZ ARG A 72 12.018 5.261 2.454 1.00 0.00 C ATOM 914 NH1 ARG A 72 13.159 4.609 2.267 1.00 0.00 N ATOM 915 NH2 ARG A 72 11.970 6.576 2.258 1.00 0.00 N ATOM 0 H ARG A 72 7.931 -0.529 3.895 1.00 0.00 H new ATOM 0 HA ARG A 72 7.602 2.145 4.787 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.651 0.831 5.148 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.945 0.787 3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.606 3.482 4.698 1.00 0.00 H new ATOM 0 HG3 ARG A 72 11.087 2.607 5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.824 2.710 2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 72 10.202 2.761 2.170 1.00 0.00 H new ATOM 0 HE ARG A 72 10.103 5.155 3.101 1.00 0.00 H new ATOM 0 HH11 ARG A 72 13.204 3.603 2.430 1.00 0.00 H new ATOM 0 HH12 ARG A 72 13.990 5.114 1.960 1.00 0.00 H new ATOM 0 HH21 ARG A 72 11.099 7.084 2.415 1.00 0.00 H new ATOM 0 HH22 ARG A 72 12.804 7.077 1.951 1.00 0.00 H new ATOM 929 N ILE A 73 7.785 1.597 1.544 1.00 0.00 N ATOM 930 CA ILE A 73 7.514 2.205 0.245 1.00 0.00 C ATOM 931 C ILE A 73 6.145 2.893 0.252 1.00 0.00 C ATOM 932 O ILE A 73 6.006 4.041 -0.181 1.00 0.00 O ATOM 933 CB ILE A 73 7.557 1.157 -0.896 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.934 0.491 -0.961 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.222 1.807 -2.234 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.052 -0.567 -2.043 1.00 0.00 C ATOM 0 H ILE A 73 7.981 0.597 1.510 1.00 0.00 H new ATOM 0 HA ILE A 73 8.295 2.944 0.063 1.00 0.00 H new ATOM 0 HB ILE A 73 6.810 0.392 -0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.690 1.257 -1.131 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.153 0.036 0.005 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.257 1.055 -3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.222 2.239 -2.189 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.947 2.592 -2.449 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.055 -0.993 -2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.320 -1.354 -1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.866 -0.114 -3.017 1.00 0.00 H new ATOM 948 N ILE A 74 5.147 2.187 0.776 1.00 0.00 N ATOM 949 CA ILE A 74 3.784 2.709 0.848 1.00 0.00 C ATOM 950 C ILE A 74 3.664 3.809 1.904 1.00 0.00 C ATOM 951 O ILE A 74 3.069 4.857 1.658 1.00 0.00 O ATOM 952 CB ILE A 74 2.774 1.583 1.162 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.869 0.479 0.106 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.356 2.140 1.227 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.082 -0.762 0.462 1.00 0.00 C ATOM 0 H ILE A 74 5.257 1.248 1.159 1.00 0.00 H new ATOM 0 HA ILE A 74 3.552 3.133 -0.129 1.00 0.00 H new ATOM 0 HB ILE A 74 3.019 1.157 2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.510 0.867 -0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.916 0.209 -0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.658 1.333 1.449 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.298 2.896 2.010 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.097 2.590 0.268 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.194 -1.503 -0.329 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.456 -1.173 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.028 -0.505 0.573 1.00 0.00 H new ATOM 967 N ASN A 75 4.243 3.566 3.073 1.00 0.00 N ATOM 968 CA ASN A 75 4.199 4.519 4.180 1.00 0.00 C ATOM 969 C ASN A 75 4.842 5.835 3.763 1.00 0.00 C ATOM 970 O ASN A 75 4.300 6.909 4.008 1.00 0.00 O ATOM 971 CB ASN A 75 4.927 3.940 5.399 1.00 0.00 C ATOM 972 CG ASN A 75 4.596 4.658 6.698 1.00 0.00 C ATOM 973 OD1 ASN A 75 4.278 5.846 6.714 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.673 3.933 7.807 1.00 0.00 N ATOM 0 H ASN A 75 4.754 2.708 3.282 1.00 0.00 H new ATOM 0 HA ASN A 75 3.158 4.705 4.445 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.669 2.886 5.500 1.00 0.00 H new ATOM 0 HB3 ASN A 75 6.002 3.991 5.228 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.465 4.359 8.710 1.00 0.00 H new ATOM 0 HD22 ASN A 75 4.940 2.950 7.756 1.00 0.00 H new ATOM 981 N ASP A 76 5.989 5.732 3.108 1.00 0.00 N ATOM 982 CA ASP A 76 6.709 6.897 2.600 1.00 0.00 C ATOM 983 C ASP A 76 5.833 7.684 1.629 1.00 0.00 C ATOM 984 O ASP A 76 5.807 8.918 1.650 1.00 0.00 O ATOM 985 CB ASP A 76 7.996 6.441 1.907 1.00 0.00 C ATOM 986 CG ASP A 76 8.824 7.585 1.356 1.00 0.00 C ATOM 987 OD1 ASP A 76 8.591 7.985 0.197 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.734 8.057 2.069 1.00 0.00 O ATOM 0 H ASP A 76 6.448 4.842 2.913 1.00 0.00 H new ATOM 0 HA ASP A 76 6.964 7.550 3.435 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.600 5.874 2.616 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.740 5.763 1.093 1.00 0.00 H new ATOM 993 N LEU A 77 5.104 6.956 0.789 1.00 0.00 N ATOM 994 CA LEU A 77 4.167 7.563 -0.148 1.00 0.00 C ATOM 995 C LEU A 77 3.064 8.290 0.622 1.00 0.00 C ATOM 996 O LEU A 77 2.765 9.453 0.347 1.00 0.00 O ATOM 997 CB LEU A 77 3.579 6.477 -1.068 1.00 0.00 C ATOM 998 CG LEU A 77 2.853 6.964 -2.334 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.688 5.812 -3.309 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.487 7.545 -2.001 1.00 0.00 C ATOM 0 H LEU A 77 5.145 5.938 0.739 1.00 0.00 H new ATOM 0 HA LEU A 77 4.687 8.293 -0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.389 5.815 -1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 77 2.880 5.878 -0.484 1.00 0.00 H new ATOM 0 HG LEU A 77 3.459 7.749 -2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.173 6.163 -4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.669 5.424 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.103 5.020 -2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.001 7.880 -2.917 1.00 0.00 H new ATOM 0 HD22 LEU A 77 0.874 6.781 -1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.607 8.391 -1.324 1.00 0.00 H new ATOM 1012 N LEU A 78 2.479 7.603 1.604 1.00 0.00 N ATOM 1013 CA LEU A 78 1.422 8.178 2.434 1.00 0.00 C ATOM 1014 C LEU A 78 1.938 9.403 3.186 1.00 0.00 C ATOM 1015 O LEU A 78 1.228 10.398 3.343 1.00 0.00 O ATOM 1016 CB LEU A 78 0.906 7.142 3.439 1.00 0.00 C ATOM 1017 CG LEU A 78 0.388 5.835 2.834 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.095 4.897 3.929 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.726 6.108 1.836 1.00 0.00 C ATOM 0 H LEU A 78 2.722 6.642 1.844 1.00 0.00 H new ATOM 0 HA LEU A 78 0.604 8.479 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.711 6.905 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.104 7.595 4.021 1.00 0.00 H new ATOM 0 HG LEU A 78 1.210 5.354 2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.460 3.973 3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.730 4.672 4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.902 5.373 4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.079 5.165 1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.550 6.613 2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.348 6.742 1.033 1.00 0.00 H new