USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 416 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.09 K(o=-1.1,f=-7.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc=-0.00891 X(o=-0.0089,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.56) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 48:sc= -0.558 USER MOD Single : A 43 LYS NZ :NH3+ 170:sc= 0.692 (180deg=0.633) USER MOD Single : A 53 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 58 THR OG1 : rot -150:sc= -0.15 USER MOD Single : A 60 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.1!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -13.505 -2.813 1.811 1.00 0.00 N ATOM 46 CA CYS A 4 -13.098 -1.399 1.568 1.00 0.00 C ATOM 47 C CYS A 4 -11.602 -1.368 1.251 1.00 0.00 C ATOM 48 O CYS A 4 -10.768 -1.277 2.131 1.00 0.00 O ATOM 49 CB CYS A 4 -13.386 -0.563 2.818 1.00 0.00 C ATOM 50 SG CYS A 4 -15.175 -0.295 2.990 1.00 0.00 S ATOM 0 HA CYS A 4 -13.659 -0.985 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.000 -1.071 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.871 0.396 2.751 1.00 0.00 H new ATOM 55 N ASP A 5 -11.262 -1.454 -0.004 1.00 0.00 N ATOM 56 CA ASP A 5 -9.826 -1.443 -0.401 1.00 0.00 C ATOM 57 C ASP A 5 -9.250 -0.035 -0.233 1.00 0.00 C ATOM 58 O ASP A 5 -8.053 0.145 -0.126 1.00 0.00 O ATOM 59 CB ASP A 5 -9.706 -1.874 -1.866 1.00 0.00 C ATOM 60 CG ASP A 5 -8.493 -2.792 -2.030 1.00 0.00 C ATOM 61 OD1 ASP A 5 -7.391 -2.337 -1.770 1.00 0.00 O ATOM 62 OD2 ASP A 5 -8.687 -3.935 -2.411 1.00 0.00 O ATOM 0 H ASP A 5 -11.922 -1.532 -0.778 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.269 -2.133 0.233 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.612 -2.392 -2.179 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.602 -0.998 -2.506 1.00 0.00 H new ATOM 67 N CYS A 6 -10.085 0.968 -0.213 1.00 0.00 N ATOM 68 CA CYS A 6 -9.568 2.357 -0.056 1.00 0.00 C ATOM 69 C CYS A 6 -10.304 3.060 1.087 1.00 0.00 C ATOM 70 O CYS A 6 -11.300 2.578 1.588 1.00 0.00 O ATOM 71 CB CYS A 6 -9.780 3.132 -1.358 1.00 0.00 C ATOM 72 SG CYS A 6 -11.545 3.448 -1.598 1.00 0.00 S ATOM 0 H CYS A 6 -11.098 0.887 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.503 2.320 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.233 4.074 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.385 2.563 -2.200 1.00 0.00 H new ATOM 77 N SER A 7 -9.816 4.196 1.507 1.00 0.00 N ATOM 78 CA SER A 7 -10.481 4.931 2.619 1.00 0.00 C ATOM 79 C SER A 7 -10.983 6.287 2.118 1.00 0.00 C ATOM 80 O SER A 7 -11.642 7.016 2.833 1.00 0.00 O ATOM 81 CB SER A 7 -9.479 5.147 3.754 1.00 0.00 C ATOM 82 OG SER A 7 -9.279 3.921 4.444 1.00 0.00 O ATOM 0 H SER A 7 -8.984 4.647 1.127 1.00 0.00 H new ATOM 0 HA SER A 7 -11.327 4.347 2.982 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.533 5.511 3.354 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.849 5.908 4.441 1.00 0.00 H new ATOM 0 HG SER A 7 -8.636 4.056 5.171 1.00 0.00 H new ATOM 88 N SER A 8 -10.679 6.636 0.897 1.00 0.00 N ATOM 89 CA SER A 8 -11.144 7.947 0.363 1.00 0.00 C ATOM 90 C SER A 8 -12.284 7.715 -0.638 1.00 0.00 C ATOM 91 O SER A 8 -12.118 6.985 -1.595 1.00 0.00 O ATOM 92 CB SER A 8 -9.986 8.648 -0.346 1.00 0.00 C ATOM 93 OG SER A 8 -8.944 8.900 0.587 1.00 0.00 O ATOM 0 H SER A 8 -10.130 6.071 0.248 1.00 0.00 H new ATOM 0 HA SER A 8 -11.499 8.568 1.185 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.616 8.028 -1.162 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.328 9.584 -0.787 1.00 0.00 H new ATOM 0 HG SER A 8 -8.200 9.348 0.133 1.00 0.00 H new ATOM 99 N PRO A 9 -13.410 8.343 -0.394 1.00 0.00 N ATOM 100 CA PRO A 9 -14.587 8.218 -1.269 1.00 0.00 C ATOM 101 C PRO A 9 -14.410 9.088 -2.517 1.00 0.00 C ATOM 102 O PRO A 9 -15.049 8.880 -3.529 1.00 0.00 O ATOM 103 CB PRO A 9 -15.739 8.729 -0.401 1.00 0.00 C ATOM 104 CG PRO A 9 -15.101 9.631 0.682 1.00 0.00 C ATOM 105 CD PRO A 9 -13.615 9.232 0.768 1.00 0.00 C ATOM 0 HA PRO A 9 -14.754 7.202 -1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.458 9.289 -0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.281 7.900 0.054 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.205 10.684 0.420 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.596 9.492 1.643 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -12.965 10.106 0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.394 8.720 1.705 1.00 0.00 H new ATOM 113 N GLU A 10 -13.537 10.058 -2.454 1.00 0.00 N ATOM 114 CA GLU A 10 -13.308 10.936 -3.635 1.00 0.00 C ATOM 115 C GLU A 10 -12.338 10.242 -4.595 1.00 0.00 C ATOM 116 O GLU A 10 -11.973 10.777 -5.623 1.00 0.00 O ATOM 117 CB GLU A 10 -12.706 12.266 -3.174 1.00 0.00 C ATOM 118 CG GLU A 10 -13.449 12.758 -1.930 1.00 0.00 C ATOM 119 CD GLU A 10 -12.451 12.982 -0.793 1.00 0.00 C ATOM 120 OE1 GLU A 10 -11.750 12.044 -0.453 1.00 0.00 O ATOM 121 OE2 GLU A 10 -12.405 14.089 -0.282 1.00 0.00 O ATOM 0 H GLU A 10 -12.973 10.279 -1.634 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.255 11.125 -4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.646 12.140 -2.952 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.779 13.006 -3.971 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.977 13.685 -2.152 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.200 12.027 -1.630 1.00 0.00 H new ATOM 128 N ASN A 11 -11.921 9.050 -4.263 1.00 0.00 N ATOM 129 CA ASN A 11 -10.977 8.313 -5.145 1.00 0.00 C ATOM 130 C ASN A 11 -11.772 7.561 -6.222 1.00 0.00 C ATOM 131 O ASN A 11 -12.548 6.681 -5.906 1.00 0.00 O ATOM 132 CB ASN A 11 -10.196 7.307 -4.297 1.00 0.00 C ATOM 133 CG ASN A 11 -8.927 6.882 -5.034 1.00 0.00 C ATOM 134 OD1 ASN A 11 -8.588 7.439 -6.060 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.205 5.909 -4.550 1.00 0.00 N ATOM 0 H ASN A 11 -12.196 8.555 -3.415 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.289 9.011 -5.622 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.938 7.751 -3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.816 6.435 -4.089 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.356 5.615 -5.033 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.490 5.442 -3.689 1.00 0.00 H new ATOM 142 N PRO A 12 -11.559 7.925 -7.463 1.00 0.00 N ATOM 143 CA PRO A 12 -12.251 7.291 -8.599 1.00 0.00 C ATOM 144 C PRO A 12 -11.629 5.926 -8.905 1.00 0.00 C ATOM 145 O PRO A 12 -12.136 5.166 -9.705 1.00 0.00 O ATOM 146 CB PRO A 12 -12.021 8.272 -9.754 1.00 0.00 C ATOM 147 CG PRO A 12 -10.769 9.100 -9.379 1.00 0.00 C ATOM 148 CD PRO A 12 -10.614 8.993 -7.850 1.00 0.00 C ATOM 0 HA PRO A 12 -13.309 7.107 -8.411 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.868 7.739 -10.692 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.887 8.919 -9.893 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.884 8.716 -9.886 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.886 10.140 -9.685 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.591 8.740 -7.570 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.855 9.935 -7.358 1.00 0.00 H new ATOM 156 N CYS A 13 -10.533 5.612 -8.273 1.00 0.00 N ATOM 157 CA CYS A 13 -9.874 4.303 -8.522 1.00 0.00 C ATOM 158 C CYS A 13 -10.540 3.222 -7.669 1.00 0.00 C ATOM 159 O CYS A 13 -10.357 2.041 -7.893 1.00 0.00 O ATOM 160 CB CYS A 13 -8.393 4.415 -8.160 1.00 0.00 C ATOM 161 SG CYS A 13 -7.460 4.881 -9.640 1.00 0.00 S ATOM 0 H CYS A 13 -10.064 6.209 -7.592 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.972 4.033 -9.573 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.252 5.159 -7.376 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.028 3.466 -7.768 1.00 0.00 H new ATOM 166 N CYS A 14 -11.318 3.610 -6.696 1.00 0.00 N ATOM 167 CA CYS A 14 -11.993 2.596 -5.840 1.00 0.00 C ATOM 168 C CYS A 14 -13.468 2.966 -5.663 1.00 0.00 C ATOM 169 O CYS A 14 -13.803 4.054 -5.241 1.00 0.00 O ATOM 170 CB CYS A 14 -11.305 2.536 -4.473 1.00 0.00 C ATOM 171 SG CYS A 14 -11.682 4.033 -3.527 1.00 0.00 S ATOM 0 H CYS A 14 -11.515 4.582 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.926 1.619 -6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.641 1.655 -3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.227 2.439 -4.603 1.00 0.00 H new ATOM 176 N ASP A 15 -14.351 2.060 -5.980 1.00 0.00 N ATOM 177 CA ASP A 15 -15.803 2.345 -5.829 1.00 0.00 C ATOM 178 C ASP A 15 -16.079 2.819 -4.403 1.00 0.00 C ATOM 179 O ASP A 15 -15.683 2.186 -3.442 1.00 0.00 O ATOM 180 CB ASP A 15 -16.598 1.067 -6.093 1.00 0.00 C ATOM 181 CG ASP A 15 -17.989 1.428 -6.617 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.550 2.397 -6.132 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.469 0.731 -7.495 1.00 0.00 O ATOM 0 H ASP A 15 -14.127 1.132 -6.338 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.099 3.118 -6.538 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.075 0.445 -6.819 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.684 0.484 -5.176 1.00 0.00 H new ATOM 188 N ALA A 16 -16.757 3.925 -4.256 1.00 0.00 N ATOM 189 CA ALA A 16 -17.063 4.436 -2.892 1.00 0.00 C ATOM 190 C ALA A 16 -18.045 3.483 -2.206 1.00 0.00 C ATOM 191 O ALA A 16 -17.872 3.114 -1.063 1.00 0.00 O ATOM 192 CB ALA A 16 -17.689 5.829 -2.996 1.00 0.00 C ATOM 0 H ALA A 16 -17.112 4.496 -5.023 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.144 4.497 -2.309 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.913 6.203 -1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.991 6.506 -3.489 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.610 5.772 -3.577 1.00 0.00 H new ATOM 198 N ALA A 17 -19.073 3.079 -2.901 1.00 0.00 N ATOM 199 CA ALA A 17 -20.062 2.147 -2.291 1.00 0.00 C ATOM 200 C ALA A 17 -19.333 0.901 -1.782 1.00 0.00 C ATOM 201 O ALA A 17 -19.410 0.557 -0.619 1.00 0.00 O ATOM 202 CB ALA A 17 -21.095 1.740 -3.345 1.00 0.00 C ATOM 0 H ALA A 17 -19.270 3.354 -3.863 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.567 2.640 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.819 1.058 -2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.610 2.628 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.592 1.244 -4.175 1.00 0.00 H new ATOM 208 N THR A 18 -18.621 0.225 -2.643 1.00 0.00 N ATOM 209 CA THR A 18 -17.885 -0.995 -2.205 1.00 0.00 C ATOM 210 C THR A 18 -16.482 -0.601 -1.731 1.00 0.00 C ATOM 211 O THR A 18 -15.649 -1.445 -1.477 1.00 0.00 O ATOM 212 CB THR A 18 -17.772 -1.973 -3.379 1.00 0.00 C ATOM 213 OG1 THR A 18 -16.787 -1.505 -4.290 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.123 -2.075 -4.091 1.00 0.00 C ATOM 0 H THR A 18 -18.517 0.465 -3.629 1.00 0.00 H new ATOM 0 HA THR A 18 -18.425 -1.472 -1.387 1.00 0.00 H new ATOM 0 HB THR A 18 -17.485 -2.957 -3.008 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.712 -2.130 -5.041 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.043 -2.771 -4.926 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.877 -2.434 -3.391 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.413 -1.093 -4.464 1.00 0.00 H new ATOM 222 N CYS A 19 -16.223 0.679 -1.614 1.00 0.00 N ATOM 223 CA CYS A 19 -14.878 1.161 -1.162 1.00 0.00 C ATOM 224 C CYS A 19 -13.773 0.250 -1.689 1.00 0.00 C ATOM 225 O CYS A 19 -12.742 0.103 -1.070 1.00 0.00 O ATOM 226 CB CYS A 19 -14.792 1.194 0.372 1.00 0.00 C ATOM 227 SG CYS A 19 -15.879 -0.057 1.105 1.00 0.00 S ATOM 0 H CYS A 19 -16.894 1.420 -1.815 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.746 2.169 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -13.763 1.018 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.072 2.183 0.735 1.00 0.00 H new ATOM 232 N LYS A 20 -13.965 -0.358 -2.823 1.00 0.00 N ATOM 233 CA LYS A 20 -12.901 -1.251 -3.360 1.00 0.00 C ATOM 234 C LYS A 20 -12.511 -0.789 -4.763 1.00 0.00 C ATOM 235 O LYS A 20 -13.014 0.192 -5.265 1.00 0.00 O ATOM 236 CB LYS A 20 -13.407 -2.693 -3.414 1.00 0.00 C ATOM 237 CG LYS A 20 -13.593 -3.235 -1.994 1.00 0.00 C ATOM 238 CD LYS A 20 -14.777 -4.205 -1.968 1.00 0.00 C ATOM 239 CE LYS A 20 -14.486 -5.391 -2.891 1.00 0.00 C ATOM 240 NZ LYS A 20 -15.631 -5.585 -3.826 1.00 0.00 N ATOM 0 H LYS A 20 -14.804 -0.278 -3.398 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.030 -1.206 -2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.352 -2.736 -3.955 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.698 -3.316 -3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.686 -3.743 -1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.767 -2.413 -1.300 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.951 -4.556 -0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.686 -3.695 -2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.570 -5.212 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.327 -6.294 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.434 -6.391 -4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.496 -5.774 -3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.762 -4.726 -4.397 1.00 0.00 H new ATOM 254 N LEU A 21 -11.609 -1.486 -5.396 1.00 0.00 N ATOM 255 CA LEU A 21 -11.176 -1.080 -6.762 1.00 0.00 C ATOM 256 C LEU A 21 -12.299 -1.332 -7.768 1.00 0.00 C ATOM 257 O LEU A 21 -12.745 -2.446 -7.954 1.00 0.00 O ATOM 258 CB LEU A 21 -9.943 -1.886 -7.161 1.00 0.00 C ATOM 259 CG LEU A 21 -8.713 -1.296 -6.474 1.00 0.00 C ATOM 260 CD1 LEU A 21 -7.971 -2.402 -5.723 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.790 -0.680 -7.527 1.00 0.00 C ATOM 0 H LEU A 21 -11.153 -2.320 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.937 -0.017 -6.759 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.068 -2.930 -6.875 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.815 -1.865 -8.243 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.022 -0.525 -5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.093 -1.983 -5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.631 -2.839 -4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.659 -3.174 -6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.911 -0.258 -7.039 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.478 -1.450 -8.233 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.322 0.108 -8.061 1.00 0.00 H new ATOM 273 N ARG A 22 -12.756 -0.299 -8.420 1.00 0.00 N ATOM 274 CA ARG A 22 -13.847 -0.465 -9.420 1.00 0.00 C ATOM 275 C ARG A 22 -13.270 -0.918 -10.770 1.00 0.00 C ATOM 276 O ARG A 22 -13.763 -1.858 -11.362 1.00 0.00 O ATOM 277 CB ARG A 22 -14.573 0.870 -9.602 1.00 0.00 C ATOM 278 CG ARG A 22 -16.085 0.632 -9.603 1.00 0.00 C ATOM 279 CD ARG A 22 -16.458 -0.264 -10.785 1.00 0.00 C ATOM 280 NE ARG A 22 -17.906 -0.608 -10.713 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.302 -1.821 -10.989 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.055 -2.336 -12.162 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.943 -2.519 -10.092 1.00 0.00 N ATOM 0 H ARG A 22 -12.419 0.657 -8.302 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.544 -1.223 -9.061 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.302 1.556 -8.799 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.267 1.338 -10.538 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.391 0.164 -8.667 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.614 1.583 -9.672 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.241 0.246 -11.724 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.857 -1.173 -10.770 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.587 0.104 -10.448 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.553 -1.791 -12.863 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.364 -3.284 -12.378 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.135 -2.117 -9.174 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.252 -3.467 -10.308 1.00 0.00 H new ATOM 297 N PRO A 23 -12.252 -0.227 -11.228 1.00 0.00 N ATOM 298 CA PRO A 23 -11.605 -0.533 -12.517 1.00 0.00 C ATOM 299 C PRO A 23 -10.661 -1.733 -12.385 1.00 0.00 C ATOM 300 O PRO A 23 -10.779 -2.532 -11.477 1.00 0.00 O ATOM 301 CB PRO A 23 -10.830 0.748 -12.840 1.00 0.00 C ATOM 302 CG PRO A 23 -10.613 1.481 -11.494 1.00 0.00 C ATOM 303 CD PRO A 23 -11.651 0.915 -10.508 1.00 0.00 C ATOM 0 HA PRO A 23 -12.316 -0.805 -13.297 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.876 0.515 -13.313 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.388 1.374 -13.537 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.600 1.319 -11.125 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.740 2.557 -11.615 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.183 0.596 -9.577 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.402 1.661 -10.248 1.00 0.00 H new ATOM 311 N GLY A 24 -9.730 -1.871 -13.292 1.00 0.00 N ATOM 312 CA GLY A 24 -8.787 -3.025 -13.228 1.00 0.00 C ATOM 313 C GLY A 24 -7.552 -2.645 -12.408 1.00 0.00 C ATOM 314 O GLY A 24 -6.533 -3.305 -12.462 1.00 0.00 O ATOM 0 H GLY A 24 -9.582 -1.234 -14.075 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.282 -3.886 -12.778 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.489 -3.319 -14.235 1.00 0.00 H new ATOM 318 N ALA A 25 -7.631 -1.589 -11.646 1.00 0.00 N ATOM 319 CA ALA A 25 -6.458 -1.178 -10.825 1.00 0.00 C ATOM 320 C ALA A 25 -6.225 -2.216 -9.723 1.00 0.00 C ATOM 321 O ALA A 25 -7.152 -2.676 -9.087 1.00 0.00 O ATOM 322 CB ALA A 25 -6.735 0.189 -10.193 1.00 0.00 C ATOM 0 H ALA A 25 -8.455 -0.994 -11.557 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.572 -1.112 -11.456 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.878 0.492 -9.592 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.906 0.925 -10.979 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.619 0.124 -9.558 1.00 0.00 H new ATOM 328 N GLN A 26 -4.994 -2.587 -9.491 1.00 0.00 N ATOM 329 CA GLN A 26 -4.709 -3.593 -8.427 1.00 0.00 C ATOM 330 C GLN A 26 -4.925 -2.947 -7.060 1.00 0.00 C ATOM 331 O GLN A 26 -5.190 -3.611 -6.077 1.00 0.00 O ATOM 332 CB GLN A 26 -3.259 -4.068 -8.542 1.00 0.00 C ATOM 333 CG GLN A 26 -3.236 -5.532 -8.979 1.00 0.00 C ATOM 334 CD GLN A 26 -3.499 -5.618 -10.483 1.00 0.00 C ATOM 335 OE1 GLN A 26 -4.534 -6.096 -10.905 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.601 -5.169 -11.316 1.00 0.00 N ATOM 0 H GLN A 26 -4.176 -2.238 -9.991 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.377 -4.447 -8.543 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.720 -3.454 -9.263 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.751 -3.955 -7.584 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.270 -5.979 -8.742 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.992 -6.098 -8.434 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.732 -4.768 -10.962 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.767 -5.219 -12.321 1.00 0.00 H new ATOM 345 N CYS A 27 -4.820 -1.651 -6.997 1.00 0.00 N ATOM 346 CA CYS A 27 -5.021 -0.937 -5.708 1.00 0.00 C ATOM 347 C CYS A 27 -5.435 0.504 -6.007 1.00 0.00 C ATOM 348 O CYS A 27 -5.112 1.046 -7.046 1.00 0.00 O ATOM 349 CB CYS A 27 -3.718 -0.951 -4.914 1.00 0.00 C ATOM 350 SG CYS A 27 -2.371 -0.430 -5.996 1.00 0.00 S ATOM 0 H CYS A 27 -4.601 -1.050 -7.792 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.798 -1.427 -5.122 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.792 -0.283 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.524 -1.950 -4.525 1.00 0.00 H new ATOM 355 N GLY A 28 -6.147 1.131 -5.115 1.00 0.00 N ATOM 356 CA GLY A 28 -6.575 2.533 -5.364 1.00 0.00 C ATOM 357 C GLY A 28 -5.632 3.477 -4.640 1.00 0.00 C ATOM 358 O GLY A 28 -5.233 4.498 -5.161 1.00 0.00 O ATOM 0 H GLY A 28 -6.451 0.734 -4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.570 2.743 -6.433 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.597 2.682 -5.015 1.00 0.00 H new ATOM 362 N GLU A 29 -5.276 3.147 -3.438 1.00 0.00 N ATOM 363 CA GLU A 29 -4.366 4.034 -2.685 1.00 0.00 C ATOM 364 C GLU A 29 -3.481 3.202 -1.754 1.00 0.00 C ATOM 365 O GLU A 29 -3.857 2.132 -1.318 1.00 0.00 O ATOM 366 CB GLU A 29 -5.209 5.014 -1.882 1.00 0.00 C ATOM 367 CG GLU A 29 -6.031 4.251 -0.842 1.00 0.00 C ATOM 368 CD GLU A 29 -5.202 4.064 0.430 1.00 0.00 C ATOM 369 OE1 GLU A 29 -4.096 4.576 0.474 1.00 0.00 O ATOM 370 OE2 GLU A 29 -5.690 3.412 1.340 1.00 0.00 O ATOM 0 H GLU A 29 -5.575 2.304 -2.947 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.719 4.581 -3.370 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.566 5.743 -1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.870 5.570 -2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.946 4.798 -0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.329 3.281 -1.240 1.00 0.00 H new ATOM 377 N GLY A 30 -2.306 3.684 -1.447 1.00 0.00 N ATOM 378 CA GLY A 30 -1.398 2.917 -0.547 1.00 0.00 C ATOM 379 C GLY A 30 0.038 3.422 -0.716 1.00 0.00 C ATOM 380 O GLY A 30 0.348 4.140 -1.646 1.00 0.00 O ATOM 0 H GLY A 30 -1.937 4.574 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.715 3.031 0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.450 1.854 -0.781 1.00 0.00 H new ATOM 384 N LEU A 31 0.916 3.055 0.179 1.00 0.00 N ATOM 385 CA LEU A 31 2.330 3.517 0.072 1.00 0.00 C ATOM 386 C LEU A 31 2.987 2.892 -1.161 1.00 0.00 C ATOM 387 O LEU A 31 3.954 3.406 -1.687 1.00 0.00 O ATOM 388 CB LEU A 31 3.103 3.095 1.325 1.00 0.00 C ATOM 389 CG LEU A 31 2.830 4.086 2.455 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.486 3.589 3.745 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.411 5.452 2.084 1.00 0.00 C ATOM 0 H LEU A 31 0.715 2.455 0.979 1.00 0.00 H new ATOM 0 HA LEU A 31 2.345 4.603 -0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.804 2.092 1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.171 3.058 1.110 1.00 0.00 H new ATOM 0 HG LEU A 31 1.754 4.174 2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.290 4.298 4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.074 2.615 4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.562 3.499 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.217 6.161 2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.486 5.361 1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.944 5.809 1.166 1.00 0.00 H new ATOM 403 N CYS A 32 2.477 1.783 -1.623 1.00 0.00 N ATOM 404 CA CYS A 32 3.084 1.128 -2.818 1.00 0.00 C ATOM 405 C CYS A 32 2.097 1.155 -3.984 1.00 0.00 C ATOM 406 O CYS A 32 2.244 0.424 -4.943 1.00 0.00 O ATOM 407 CB CYS A 32 3.428 -0.328 -2.492 1.00 0.00 C ATOM 408 SG CYS A 32 3.977 -0.460 -0.775 1.00 0.00 S ATOM 0 H CYS A 32 1.669 1.303 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 32 3.990 1.669 -3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.556 -0.962 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.210 -0.685 -3.162 1.00 0.00 H new ATOM 413 N CYS A 33 1.090 1.981 -3.919 1.00 0.00 N ATOM 414 CA CYS A 33 0.113 2.021 -5.041 1.00 0.00 C ATOM 415 C CYS A 33 0.286 3.307 -5.849 1.00 0.00 C ATOM 416 O CYS A 33 -0.156 4.368 -5.456 1.00 0.00 O ATOM 417 CB CYS A 33 -1.317 1.948 -4.502 1.00 0.00 C ATOM 418 SG CYS A 33 -2.433 1.579 -5.872 1.00 0.00 S ATOM 0 H CYS A 33 0.903 2.622 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 33 0.298 1.163 -5.687 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.393 1.178 -3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.593 2.893 -4.034 1.00 0.00 H new ATOM 423 N GLU A 34 0.913 3.211 -6.989 1.00 0.00 N ATOM 424 CA GLU A 34 1.102 4.413 -7.842 1.00 0.00 C ATOM 425 C GLU A 34 0.202 4.277 -9.070 1.00 0.00 C ATOM 426 O GLU A 34 0.234 3.281 -9.766 1.00 0.00 O ATOM 427 CB GLU A 34 2.565 4.511 -8.281 1.00 0.00 C ATOM 428 CG GLU A 34 3.465 4.584 -7.045 1.00 0.00 C ATOM 429 CD GLU A 34 4.527 5.665 -7.248 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.153 6.820 -7.367 1.00 0.00 O ATOM 431 OE2 GLU A 34 5.697 5.320 -7.281 1.00 0.00 O ATOM 0 H GLU A 34 1.303 2.347 -7.366 1.00 0.00 H new ATOM 0 HA GLU A 34 0.843 5.313 -7.285 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.832 3.646 -8.888 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.711 5.394 -8.903 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.868 4.808 -6.161 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.942 3.619 -6.872 1.00 0.00 H new ATOM 438 N GLN A 35 -0.617 5.255 -9.333 1.00 0.00 N ATOM 439 CA GLN A 35 -1.527 5.159 -10.506 1.00 0.00 C ATOM 440 C GLN A 35 -2.588 4.093 -10.222 1.00 0.00 C ATOM 441 O GLN A 35 -3.232 3.585 -11.119 1.00 0.00 O ATOM 442 CB GLN A 35 -0.724 4.768 -11.749 1.00 0.00 C ATOM 443 CG GLN A 35 -0.972 5.794 -12.857 1.00 0.00 C ATOM 444 CD GLN A 35 -2.478 5.951 -13.076 1.00 0.00 C ATOM 445 OE1 GLN A 35 -3.058 6.948 -12.694 1.00 0.00 O ATOM 446 NE2 GLN A 35 -3.140 5.002 -13.677 1.00 0.00 N ATOM 0 H GLN A 35 -0.696 6.114 -8.789 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.008 6.121 -10.682 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.339 4.724 -11.510 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.016 3.774 -12.087 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.531 6.753 -12.585 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.491 5.472 -13.780 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.653 4.165 -13.998 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.145 5.097 -13.826 1.00 0.00 H new ATOM 455 N CYS A 36 -2.770 3.754 -8.972 1.00 0.00 N ATOM 456 CA CYS A 36 -3.786 2.725 -8.601 1.00 0.00 C ATOM 457 C CYS A 36 -3.294 1.332 -9.004 1.00 0.00 C ATOM 458 O CYS A 36 -4.066 0.482 -9.395 1.00 0.00 O ATOM 459 CB CYS A 36 -5.107 3.024 -9.306 1.00 0.00 C ATOM 460 SG CYS A 36 -5.528 4.767 -9.072 1.00 0.00 S ATOM 0 H CYS A 36 -2.254 4.150 -8.186 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.938 2.752 -7.522 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.025 2.797 -10.369 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.898 2.390 -8.905 1.00 0.00 H new ATOM 465 N LYS A 37 -2.017 1.090 -8.900 1.00 0.00 N ATOM 466 CA LYS A 37 -1.482 -0.252 -9.266 1.00 0.00 C ATOM 467 C LYS A 37 -0.407 -0.652 -8.257 1.00 0.00 C ATOM 468 O LYS A 37 0.086 0.165 -7.507 1.00 0.00 O ATOM 469 CB LYS A 37 -0.878 -0.201 -10.670 1.00 0.00 C ATOM 470 CG LYS A 37 -1.833 -0.879 -11.655 1.00 0.00 C ATOM 471 CD LYS A 37 -1.095 -1.993 -12.399 1.00 0.00 C ATOM 472 CE LYS A 37 -0.059 -1.377 -13.339 1.00 0.00 C ATOM 473 NZ LYS A 37 0.525 -2.442 -14.201 1.00 0.00 N ATOM 0 H LYS A 37 -1.321 1.762 -8.578 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.289 -0.985 -9.253 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.705 0.833 -10.967 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.090 -0.702 -10.681 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.690 -1.290 -11.122 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.219 -0.148 -12.365 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.606 -2.659 -11.687 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.803 -2.597 -12.966 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.524 -0.609 -13.957 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.727 -0.890 -12.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.230 -2.023 -14.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.983 -3.160 -13.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.229 -2.888 -14.761 1.00 0.00 H new ATOM 487 N PHE A 38 -0.039 -1.904 -8.225 1.00 0.00 N ATOM 488 CA PHE A 38 1.001 -2.344 -7.252 1.00 0.00 C ATOM 489 C PHE A 38 2.386 -1.945 -7.759 1.00 0.00 C ATOM 490 O PHE A 38 2.834 -2.402 -8.791 1.00 0.00 O ATOM 491 CB PHE A 38 0.953 -3.865 -7.097 1.00 0.00 C ATOM 492 CG PHE A 38 -0.322 -4.274 -6.397 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.819 -3.506 -5.337 1.00 0.00 C ATOM 494 CD2 PHE A 38 -1.001 -5.428 -6.805 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.997 -3.891 -4.686 1.00 0.00 C ATOM 496 CE2 PHE A 38 -2.179 -5.813 -6.155 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.677 -5.045 -5.095 1.00 0.00 C ATOM 0 H PHE A 38 -0.411 -2.638 -8.827 1.00 0.00 H new ATOM 0 HA PHE A 38 0.808 -1.867 -6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.008 -4.340 -8.076 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.816 -4.208 -6.527 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.294 -2.617 -5.022 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.616 -6.021 -7.621 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.381 -3.298 -3.869 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.704 -6.702 -6.471 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.586 -5.343 -4.593 1.00 0.00 H new ATOM 507 N SER A 39 3.073 -1.106 -7.035 1.00 0.00 N ATOM 508 CA SER A 39 4.435 -0.699 -7.473 1.00 0.00 C ATOM 509 C SER A 39 5.334 -1.935 -7.481 1.00 0.00 C ATOM 510 O SER A 39 4.863 -3.053 -7.548 1.00 0.00 O ATOM 511 CB SER A 39 4.997 0.339 -6.501 1.00 0.00 C ATOM 512 OG SER A 39 3.997 1.307 -6.215 1.00 0.00 O ATOM 0 H SER A 39 2.751 -0.687 -6.163 1.00 0.00 H new ATOM 0 HA SER A 39 4.392 -0.264 -8.471 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.322 -0.147 -5.581 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.873 0.822 -6.934 1.00 0.00 H new ATOM 0 HG SER A 39 3.157 0.854 -5.993 1.00 0.00 H new ATOM 518 N ARG A 40 6.622 -1.752 -7.406 1.00 0.00 N ATOM 519 CA ARG A 40 7.534 -2.929 -7.402 1.00 0.00 C ATOM 520 C ARG A 40 8.119 -3.111 -6.000 1.00 0.00 C ATOM 521 O ARG A 40 8.122 -2.201 -5.197 1.00 0.00 O ATOM 522 CB ARG A 40 8.671 -2.704 -8.402 1.00 0.00 C ATOM 523 CG ARG A 40 8.111 -2.729 -9.826 1.00 0.00 C ATOM 524 CD ARG A 40 8.674 -3.939 -10.575 1.00 0.00 C ATOM 525 NE ARG A 40 7.564 -4.875 -10.909 1.00 0.00 N ATOM 526 CZ ARG A 40 7.766 -5.851 -11.750 1.00 0.00 C ATOM 527 NH1 ARG A 40 8.874 -6.540 -11.698 1.00 0.00 N ATOM 528 NH2 ARG A 40 6.861 -6.140 -12.644 1.00 0.00 N ATOM 0 H ARG A 40 7.081 -0.843 -7.348 1.00 0.00 H new ATOM 0 HA ARG A 40 6.975 -3.821 -7.686 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.157 -1.748 -8.208 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.431 -3.477 -8.285 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.022 -2.779 -9.799 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.375 -1.809 -10.348 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.177 -3.615 -11.486 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.419 -4.445 -9.962 1.00 0.00 H new ATOM 0 HE ARG A 40 6.647 -4.753 -10.480 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.582 -6.315 -10.999 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.031 -7.303 -12.356 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.995 -5.603 -12.685 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.019 -6.903 -13.302 1.00 0.00 H new ATOM 542 N ALA A 41 8.617 -4.279 -5.702 1.00 0.00 N ATOM 543 CA ALA A 41 9.203 -4.511 -4.353 1.00 0.00 C ATOM 544 C ALA A 41 10.505 -3.728 -4.240 1.00 0.00 C ATOM 545 O ALA A 41 10.995 -3.177 -5.205 1.00 0.00 O ATOM 546 CB ALA A 41 9.483 -6.003 -4.164 1.00 0.00 C ATOM 0 H ALA A 41 8.643 -5.080 -6.332 1.00 0.00 H new ATOM 0 HA ALA A 41 8.504 -4.180 -3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.912 -6.170 -3.176 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.552 -6.562 -4.255 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.185 -6.341 -4.926 1.00 0.00 H new ATOM 552 N GLY A 42 11.065 -3.659 -3.068 1.00 0.00 N ATOM 553 CA GLY A 42 12.328 -2.894 -2.905 1.00 0.00 C ATOM 554 C GLY A 42 12.013 -1.403 -3.039 1.00 0.00 C ATOM 555 O GLY A 42 12.870 -0.608 -3.370 1.00 0.00 O ATOM 0 H GLY A 42 10.705 -4.097 -2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.773 -3.101 -1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.054 -3.197 -3.659 1.00 0.00 H new ATOM 559 N LYS A 43 10.786 -1.017 -2.792 1.00 0.00 N ATOM 560 CA LYS A 43 10.432 0.432 -2.921 1.00 0.00 C ATOM 561 C LYS A 43 10.441 1.088 -1.535 1.00 0.00 C ATOM 562 O LYS A 43 9.739 0.678 -0.640 1.00 0.00 O ATOM 563 CB LYS A 43 9.042 0.567 -3.588 1.00 0.00 C ATOM 564 CG LYS A 43 8.115 1.498 -2.778 1.00 0.00 C ATOM 565 CD LYS A 43 8.608 2.941 -2.904 1.00 0.00 C ATOM 566 CE LYS A 43 7.489 3.902 -2.497 1.00 0.00 C ATOM 567 NZ LYS A 43 8.010 5.299 -2.504 1.00 0.00 N ATOM 0 H LYS A 43 10.023 -1.632 -2.510 1.00 0.00 H new ATOM 0 HA LYS A 43 11.166 0.939 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.159 0.957 -4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.583 -0.418 -3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.091 1.418 -3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.103 1.196 -1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.481 3.094 -2.270 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.919 3.142 -3.929 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.649 3.812 -3.185 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.117 3.646 -1.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.219 5.965 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.679 5.424 -1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.496 5.484 -3.405 1.00 0.00 H new ATOM 581 N ILE A 44 11.215 2.116 -1.355 1.00 0.00 N ATOM 582 CA ILE A 44 11.234 2.784 -0.030 1.00 0.00 C ATOM 583 C ILE A 44 9.826 3.321 0.281 1.00 0.00 C ATOM 584 O ILE A 44 9.321 4.211 -0.375 1.00 0.00 O ATOM 585 CB ILE A 44 12.274 3.917 -0.044 1.00 0.00 C ATOM 586 CG1 ILE A 44 12.835 4.108 1.366 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.643 5.224 -0.523 1.00 0.00 C ATOM 588 CD1 ILE A 44 11.682 4.202 2.367 1.00 0.00 C ATOM 0 H ILE A 44 11.830 2.520 -2.061 1.00 0.00 H new ATOM 0 HA ILE A 44 11.514 2.076 0.750 1.00 0.00 H new ATOM 0 HB ILE A 44 13.077 3.647 -0.730 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.488 3.274 1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.441 5.013 1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.396 6.012 -0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.253 5.091 -1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.829 5.502 0.147 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.082 4.338 3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 44 11.047 5.050 2.112 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.094 3.285 2.332 1.00 0.00 H new ATOM 600 N CYS A 45 9.195 2.778 1.284 1.00 0.00 N ATOM 601 CA CYS A 45 7.825 3.244 1.659 1.00 0.00 C ATOM 602 C CYS A 45 7.918 4.006 2.971 1.00 0.00 C ATOM 603 O CYS A 45 7.047 4.772 3.329 1.00 0.00 O ATOM 604 CB CYS A 45 6.875 2.055 1.842 1.00 0.00 C ATOM 605 SG CYS A 45 7.789 0.580 2.367 1.00 0.00 S ATOM 0 H CYS A 45 9.569 2.027 1.865 1.00 0.00 H new ATOM 0 HA CYS A 45 7.436 3.881 0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.115 2.301 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.354 1.852 0.906 1.00 0.00 H new ATOM 610 N ARG A 46 8.977 3.791 3.689 1.00 0.00 N ATOM 611 CA ARG A 46 9.151 4.494 4.989 1.00 0.00 C ATOM 612 C ARG A 46 10.625 4.487 5.390 1.00 0.00 C ATOM 613 O ARG A 46 11.336 3.526 5.171 1.00 0.00 O ATOM 614 CB ARG A 46 8.325 3.787 6.066 1.00 0.00 C ATOM 615 CG ARG A 46 8.025 4.762 7.206 1.00 0.00 C ATOM 616 CD ARG A 46 6.512 4.850 7.418 1.00 0.00 C ATOM 617 NE ARG A 46 6.212 4.841 8.877 1.00 0.00 N ATOM 618 CZ ARG A 46 5.929 3.718 9.478 1.00 0.00 C ATOM 619 NH1 ARG A 46 6.877 2.855 9.727 1.00 0.00 N ATOM 620 NH2 ARG A 46 4.700 3.458 9.829 1.00 0.00 N ATOM 0 H ARG A 46 9.734 3.157 3.434 1.00 0.00 H new ATOM 0 HA ARG A 46 8.812 5.525 4.887 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.394 3.414 5.638 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.869 2.923 6.447 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.512 4.428 8.122 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.428 5.747 6.972 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.123 5.760 6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.016 4.011 6.929 1.00 0.00 H new ATOM 0 HE ARG A 46 6.228 5.713 9.406 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.838 3.059 9.452 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.657 1.977 10.197 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.960 4.133 9.634 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.479 2.580 10.299 1.00 0.00 H new ATOM 634 N ILE A 47 11.088 5.554 5.979 1.00 0.00 N ATOM 635 CA ILE A 47 12.513 5.613 6.400 1.00 0.00 C ATOM 636 C ILE A 47 12.632 5.065 7.829 1.00 0.00 C ATOM 637 O ILE A 47 11.996 5.550 8.745 1.00 0.00 O ATOM 638 CB ILE A 47 13.006 7.073 6.321 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.447 7.090 5.809 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.953 7.748 7.696 1.00 0.00 C ATOM 641 CD1 ILE A 47 15.314 6.213 6.711 1.00 0.00 C ATOM 0 H ILE A 47 10.539 6.388 6.187 1.00 0.00 H new ATOM 0 HA ILE A 47 13.133 5.006 5.741 1.00 0.00 H new ATOM 0 HB ILE A 47 12.354 7.621 5.641 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.485 6.725 4.783 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.829 8.111 5.799 1.00 0.00 H new ATOM 0 HG21 ILE A 47 13.306 8.776 7.611 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.927 7.746 8.063 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.589 7.203 8.394 1.00 0.00 H new ATOM 0 HD11 ILE A 47 16.342 6.223 6.349 1.00 0.00 H new ATOM 0 HD12 ILE A 47 15.285 6.598 7.730 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.935 5.191 6.698 1.00 0.00 H new ATOM 653 N ALA A 48 13.434 4.058 8.022 1.00 0.00 N ATOM 654 CA ALA A 48 13.585 3.477 9.384 1.00 0.00 C ATOM 655 C ALA A 48 14.756 4.150 10.099 1.00 0.00 C ATOM 656 O ALA A 48 15.663 4.665 9.478 1.00 0.00 O ATOM 657 CB ALA A 48 13.856 1.976 9.272 1.00 0.00 C ATOM 0 H ALA A 48 13.993 3.611 7.295 1.00 0.00 H new ATOM 0 HA ALA A 48 12.668 3.641 9.951 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.967 1.551 10.270 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.023 1.493 8.762 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.772 1.813 8.705 1.00 0.00 H new ATOM 663 N ARG A 49 14.744 4.146 11.404 1.00 0.00 N ATOM 664 CA ARG A 49 15.855 4.782 12.161 1.00 0.00 C ATOM 665 C ARG A 49 16.381 3.799 13.211 1.00 0.00 C ATOM 666 O ARG A 49 15.629 3.252 13.992 1.00 0.00 O ATOM 667 CB ARG A 49 15.341 6.047 12.856 1.00 0.00 C ATOM 668 CG ARG A 49 15.962 7.280 12.194 1.00 0.00 C ATOM 669 CD ARG A 49 15.415 8.546 12.856 1.00 0.00 C ATOM 670 NE ARG A 49 15.589 9.703 11.934 1.00 0.00 N ATOM 671 CZ ARG A 49 16.655 10.449 12.017 1.00 0.00 C ATOM 672 NH1 ARG A 49 16.935 11.064 13.134 1.00 0.00 N ATOM 673 NH2 ARG A 49 17.444 10.578 10.985 1.00 0.00 N ATOM 0 H ARG A 49 14.011 3.729 11.978 1.00 0.00 H new ATOM 0 HA ARG A 49 16.659 5.047 11.475 1.00 0.00 H new ATOM 0 HB2 ARG A 49 14.254 6.095 12.791 1.00 0.00 H new ATOM 0 HB3 ARG A 49 15.596 6.022 13.915 1.00 0.00 H new ATOM 0 HG2 ARG A 49 17.047 7.248 12.288 1.00 0.00 H new ATOM 0 HG3 ARG A 49 15.734 7.287 11.128 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.360 8.416 13.098 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.937 8.733 13.794 1.00 0.00 H new ATOM 0 HE ARG A 49 14.874 9.912 11.237 1.00 0.00 H new ATOM 0 HH11 ARG A 49 16.320 10.961 13.941 1.00 0.00 H new ATOM 0 HH12 ARG A 49 17.769 11.648 13.200 1.00 0.00 H new ATOM 0 HH21 ARG A 49 17.227 10.095 10.113 1.00 0.00 H new ATOM 0 HH22 ARG A 49 18.278 11.162 11.050 1.00 0.00 H new ATOM 687 N GLY A 50 17.665 3.570 13.235 1.00 0.00 N ATOM 688 CA GLY A 50 18.232 2.623 14.235 1.00 0.00 C ATOM 689 C GLY A 50 19.396 1.853 13.615 1.00 0.00 C ATOM 690 O GLY A 50 20.422 1.652 14.236 1.00 0.00 O ATOM 0 H GLY A 50 18.345 3.997 12.606 1.00 0.00 H new ATOM 0 HA2 GLY A 50 18.573 3.169 15.115 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.461 1.928 14.570 1.00 0.00 H new ATOM 694 N ASP A 51 19.246 1.425 12.398 1.00 0.00 N ATOM 695 CA ASP A 51 20.344 0.668 11.731 1.00 0.00 C ATOM 696 C ASP A 51 19.806 -0.060 10.501 1.00 0.00 C ATOM 697 O ASP A 51 20.376 -0.002 9.430 1.00 0.00 O ATOM 698 CB ASP A 51 20.929 -0.354 12.709 1.00 0.00 C ATOM 699 CG ASP A 51 22.377 0.019 13.042 1.00 0.00 C ATOM 700 OD1 ASP A 51 22.904 0.908 12.396 1.00 0.00 O ATOM 701 OD2 ASP A 51 22.933 -0.594 13.938 1.00 0.00 O ATOM 0 H ASP A 51 18.410 1.565 11.831 1.00 0.00 H new ATOM 0 HA ASP A 51 21.121 1.368 11.422 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.332 -0.382 13.620 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.892 -1.352 12.272 1.00 0.00 H new ATOM 706 N TRP A 52 18.713 -0.746 10.648 1.00 0.00 N ATOM 707 CA TRP A 52 18.135 -1.486 9.490 1.00 0.00 C ATOM 708 C TRP A 52 17.842 -0.505 8.350 1.00 0.00 C ATOM 709 O TRP A 52 17.483 0.633 8.574 1.00 0.00 O ATOM 710 CB TRP A 52 16.841 -2.185 9.916 1.00 0.00 C ATOM 711 CG TRP A 52 16.066 -1.294 10.832 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.154 -0.378 10.436 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.114 -1.221 12.287 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.640 0.254 11.554 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.201 -0.230 12.718 1.00 0.00 C ATOM 716 CE3 TRP A 52 16.855 -1.911 13.264 1.00 0.00 C ATOM 717 CZ2 TRP A 52 15.027 0.065 14.071 1.00 0.00 C ATOM 718 CZ3 TRP A 52 16.683 -1.615 14.626 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.772 -0.628 15.029 1.00 0.00 C ATOM 0 H TRP A 52 18.191 -0.829 11.520 1.00 0.00 H new ATOM 0 HA TRP A 52 18.849 -2.235 9.148 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.243 -2.430 9.039 1.00 0.00 H new ATOM 0 HB3 TRP A 52 17.072 -3.125 10.417 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.873 -0.173 9.414 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.933 0.988 11.522 1.00 0.00 H new ATOM 0 HE3 TRP A 52 17.560 -2.673 12.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 14.321 0.824 14.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 17.256 -2.151 15.368 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.646 -0.404 16.078 1.00 0.00 H new ATOM 730 N ASN A 53 17.995 -0.941 7.127 1.00 0.00 N ATOM 731 CA ASN A 53 17.732 -0.036 5.970 1.00 0.00 C ATOM 732 C ASN A 53 16.320 0.542 6.077 1.00 0.00 C ATOM 733 O ASN A 53 15.611 0.303 7.033 1.00 0.00 O ATOM 734 CB ASN A 53 17.861 -0.825 4.665 1.00 0.00 C ATOM 735 CG ASN A 53 19.337 -1.116 4.387 1.00 0.00 C ATOM 736 OD1 ASN A 53 19.968 -1.859 5.113 1.00 0.00 O ATOM 737 ND2 ASN A 53 19.917 -0.559 3.360 1.00 0.00 N ATOM 0 H ASN A 53 18.291 -1.885 6.880 1.00 0.00 H new ATOM 0 HA ASN A 53 18.457 0.778 5.978 1.00 0.00 H new ATOM 0 HB2 ASN A 53 17.303 -1.758 4.736 1.00 0.00 H new ATOM 0 HB3 ASN A 53 17.430 -0.257 3.840 1.00 0.00 H new ATOM 0 HD21 ASN A 53 20.901 -0.747 3.166 1.00 0.00 H new ATOM 0 HD22 ASN A 53 19.387 0.064 2.751 1.00 0.00 H new ATOM 744 N ASP A 54 15.907 1.303 5.100 1.00 0.00 N ATOM 745 CA ASP A 54 14.542 1.899 5.140 1.00 0.00 C ATOM 746 C ASP A 54 13.498 0.805 4.900 1.00 0.00 C ATOM 747 O ASP A 54 13.820 -0.361 4.799 1.00 0.00 O ATOM 748 CB ASP A 54 14.422 2.964 4.051 1.00 0.00 C ATOM 749 CG ASP A 54 15.711 3.787 3.994 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.679 3.296 3.436 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.706 4.894 4.506 1.00 0.00 O ATOM 0 H ASP A 54 16.458 1.538 4.274 1.00 0.00 H new ATOM 0 HA ASP A 54 14.372 2.354 6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.237 2.492 3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.572 3.615 4.256 1.00 0.00 H new ATOM 756 N ASP A 55 12.249 1.175 4.804 1.00 0.00 N ATOM 757 CA ASP A 55 11.187 0.155 4.567 1.00 0.00 C ATOM 758 C ASP A 55 10.948 0.023 3.061 1.00 0.00 C ATOM 759 O ASP A 55 10.651 0.986 2.382 1.00 0.00 O ATOM 760 CB ASP A 55 9.892 0.590 5.258 1.00 0.00 C ATOM 761 CG ASP A 55 9.892 0.087 6.703 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.835 0.391 7.414 1.00 0.00 O ATOM 763 OD2 ASP A 55 8.950 -0.595 7.071 1.00 0.00 O ATOM 0 H ASP A 55 11.919 2.137 4.879 1.00 0.00 H new ATOM 0 HA ASP A 55 11.503 -0.806 4.974 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.804 1.676 5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.030 0.192 4.723 1.00 0.00 H new ATOM 768 N ARG A 56 11.084 -1.160 2.532 1.00 0.00 N ATOM 769 CA ARG A 56 10.876 -1.351 1.071 1.00 0.00 C ATOM 770 C ARG A 56 9.490 -1.945 0.812 1.00 0.00 C ATOM 771 O ARG A 56 9.046 -2.839 1.504 1.00 0.00 O ATOM 772 CB ARG A 56 11.939 -2.303 0.528 1.00 0.00 C ATOM 773 CG ARG A 56 13.328 -1.813 0.941 1.00 0.00 C ATOM 774 CD ARG A 56 13.986 -1.088 -0.234 1.00 0.00 C ATOM 775 NE ARG A 56 15.459 -1.021 -0.015 1.00 0.00 N ATOM 776 CZ ARG A 56 16.241 -0.581 -0.964 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.022 0.587 -1.501 1.00 0.00 N ATOM 778 NH2 ARG A 56 17.243 -1.311 -1.374 1.00 0.00 N ATOM 0 H ARG A 56 11.331 -2.004 3.049 1.00 0.00 H new ATOM 0 HA ARG A 56 10.952 -0.385 0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.769 -3.310 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.870 -2.359 -0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.249 -1.143 1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.945 -2.656 1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.770 -1.611 -1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.576 -0.083 -0.331 1.00 0.00 H new ATOM 0 HE ARG A 56 15.856 -1.319 0.876 1.00 0.00 H new ATOM 0 HH11 ARG A 56 15.240 1.157 -1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.633 0.930 -2.242 1.00 0.00 H new ATOM 0 HH21 ARG A 56 17.415 -2.224 -0.953 1.00 0.00 H new ATOM 0 HH22 ARG A 56 17.854 -0.968 -2.115 1.00 0.00 H new ATOM 792 N CYS A 57 8.810 -1.459 -0.190 1.00 0.00 N ATOM 793 CA CYS A 57 7.463 -1.999 -0.509 1.00 0.00 C ATOM 794 C CYS A 57 7.621 -3.420 -1.027 1.00 0.00 C ATOM 795 O CYS A 57 8.645 -3.768 -1.586 1.00 0.00 O ATOM 796 CB CYS A 57 6.805 -1.145 -1.592 1.00 0.00 C ATOM 797 SG CYS A 57 5.881 0.204 -0.825 1.00 0.00 S ATOM 0 H CYS A 57 9.132 -0.709 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 57 6.841 -1.986 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.564 -0.743 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.137 -1.758 -2.197 1.00 0.00 H new ATOM 802 N THR A 58 6.615 -4.235 -0.846 1.00 0.00 N ATOM 803 CA THR A 58 6.687 -5.642 -1.326 1.00 0.00 C ATOM 804 C THR A 58 6.600 -5.664 -2.853 1.00 0.00 C ATOM 805 O THR A 58 7.076 -6.576 -3.498 1.00 0.00 O ATOM 806 CB THR A 58 5.518 -6.436 -0.739 1.00 0.00 C ATOM 807 OG1 THR A 58 4.727 -5.578 0.072 1.00 0.00 O ATOM 808 CG2 THR A 58 6.056 -7.590 0.109 1.00 0.00 C ATOM 0 H THR A 58 5.742 -3.982 -0.383 1.00 0.00 H new ATOM 0 HA THR A 58 7.629 -6.089 -1.009 1.00 0.00 H new ATOM 0 HB THR A 58 4.908 -6.838 -1.548 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.310 -6.099 0.790 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.222 -8.154 0.526 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.663 -8.247 -0.514 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.667 -7.192 0.920 1.00 0.00 H new ATOM 816 N GLY A 59 5.991 -4.666 -3.435 1.00 0.00 N ATOM 817 CA GLY A 59 5.870 -4.628 -4.920 1.00 0.00 C ATOM 818 C GLY A 59 4.515 -5.201 -5.336 1.00 0.00 C ATOM 819 O GLY A 59 4.074 -5.031 -6.455 1.00 0.00 O ATOM 0 H GLY A 59 5.572 -3.875 -2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.969 -3.603 -5.277 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.676 -5.203 -5.376 1.00 0.00 H new ATOM 823 N GLN A 60 3.853 -5.883 -4.445 1.00 0.00 N ATOM 824 CA GLN A 60 2.528 -6.471 -4.789 1.00 0.00 C ATOM 825 C GLN A 60 1.470 -5.963 -3.807 1.00 0.00 C ATOM 826 O GLN A 60 0.285 -6.034 -4.069 1.00 0.00 O ATOM 827 CB GLN A 60 2.613 -7.996 -4.705 1.00 0.00 C ATOM 828 CG GLN A 60 3.579 -8.393 -3.588 1.00 0.00 C ATOM 829 CD GLN A 60 3.144 -9.727 -2.982 1.00 0.00 C ATOM 830 OE1 GLN A 60 1.968 -9.973 -2.803 1.00 0.00 O ATOM 831 NE2 GLN A 60 4.050 -10.608 -2.657 1.00 0.00 N ATOM 0 H GLN A 60 4.172 -6.059 -3.492 1.00 0.00 H new ATOM 0 HA GLN A 60 2.251 -6.176 -5.801 1.00 0.00 H new ATOM 0 HB2 GLN A 60 1.626 -8.416 -4.512 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.953 -8.405 -5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.592 -8.474 -3.982 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.597 -7.621 -2.818 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.038 -10.403 -2.807 1.00 0.00 H new ATOM 0 HE22 GLN A 60 3.770 -11.502 -2.253 1.00 0.00 H new ATOM 840 N SER A 61 1.882 -5.453 -2.677 1.00 0.00 N ATOM 841 CA SER A 61 0.889 -4.949 -1.686 1.00 0.00 C ATOM 842 C SER A 61 0.760 -3.429 -1.812 1.00 0.00 C ATOM 843 O SER A 61 1.740 -2.711 -1.806 1.00 0.00 O ATOM 844 CB SER A 61 1.354 -5.304 -0.274 1.00 0.00 C ATOM 845 OG SER A 61 0.392 -6.154 0.337 1.00 0.00 O ATOM 0 H SER A 61 2.859 -5.364 -2.399 1.00 0.00 H new ATOM 0 HA SER A 61 -0.079 -5.411 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.323 -5.801 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.483 -4.398 0.317 1.00 0.00 H new ATOM 0 HG SER A 61 0.688 -6.385 1.242 1.00 0.00 H new ATOM 851 N ALA A 62 -0.443 -2.935 -1.924 1.00 0.00 N ATOM 852 CA ALA A 62 -0.636 -1.463 -2.047 1.00 0.00 C ATOM 853 C ALA A 62 0.021 -0.764 -0.855 1.00 0.00 C ATOM 854 O ALA A 62 0.746 0.197 -1.011 1.00 0.00 O ATOM 855 CB ALA A 62 -2.132 -1.146 -2.065 1.00 0.00 C ATOM 0 H ALA A 62 -1.300 -3.488 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.180 -1.110 -2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.275 -0.069 -2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.600 -1.646 -2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.589 -1.497 -1.140 1.00 0.00 H new ATOM 861 N ASP A 63 -0.228 -1.238 0.335 1.00 0.00 N ATOM 862 CA ASP A 63 0.386 -0.598 1.533 1.00 0.00 C ATOM 863 C ASP A 63 1.807 -1.132 1.718 1.00 0.00 C ATOM 864 O ASP A 63 2.229 -2.049 1.042 1.00 0.00 O ATOM 865 CB ASP A 63 -0.450 -0.924 2.772 1.00 0.00 C ATOM 866 CG ASP A 63 -1.924 -0.628 2.484 1.00 0.00 C ATOM 867 OD1 ASP A 63 -2.267 0.541 2.400 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.684 -1.572 2.354 1.00 0.00 O ATOM 0 H ASP A 63 -0.829 -2.039 0.529 1.00 0.00 H new ATOM 0 HA ASP A 63 0.418 0.483 1.394 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.325 -1.972 3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.108 -0.332 3.621 1.00 0.00 H new ATOM 873 N CYS A 64 2.552 -0.562 2.624 1.00 0.00 N ATOM 874 CA CYS A 64 3.947 -1.037 2.845 1.00 0.00 C ATOM 875 C CYS A 64 4.005 -1.898 4.104 1.00 0.00 C ATOM 876 O CYS A 64 3.403 -1.574 5.110 1.00 0.00 O ATOM 877 CB CYS A 64 4.880 0.170 2.988 1.00 0.00 C ATOM 878 SG CYS A 64 6.497 -0.374 3.585 1.00 0.00 S ATOM 0 H CYS A 64 2.256 0.211 3.220 1.00 0.00 H new ATOM 0 HA CYS A 64 4.267 -1.637 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 64 4.987 0.674 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.451 0.893 3.681 1.00 0.00 H new ATOM 883 N PRO A 65 4.731 -2.981 4.001 1.00 0.00 N ATOM 884 CA PRO A 65 4.898 -3.931 5.103 1.00 0.00 C ATOM 885 C PRO A 65 5.925 -3.405 6.111 1.00 0.00 C ATOM 886 O PRO A 65 6.648 -2.467 5.841 1.00 0.00 O ATOM 887 CB PRO A 65 5.416 -5.188 4.406 1.00 0.00 C ATOM 888 CG PRO A 65 6.043 -4.738 3.072 1.00 0.00 C ATOM 889 CD PRO A 65 5.459 -3.356 2.766 1.00 0.00 C ATOM 0 HA PRO A 65 3.981 -4.104 5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.154 -5.697 5.027 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.604 -5.894 4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.129 -4.692 3.149 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.809 -5.444 2.275 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.243 -2.636 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.791 -3.389 1.905 1.00 0.00 H new ATOM 897 N ARG A 66 5.995 -4.002 7.270 1.00 0.00 N ATOM 898 CA ARG A 66 6.978 -3.536 8.290 1.00 0.00 C ATOM 899 C ARG A 66 7.627 -4.744 8.966 1.00 0.00 C ATOM 900 O ARG A 66 7.014 -5.780 9.128 1.00 0.00 O ATOM 901 CB ARG A 66 6.259 -2.698 9.350 1.00 0.00 C ATOM 902 CG ARG A 66 5.042 -3.467 9.870 1.00 0.00 C ATOM 903 CD ARG A 66 3.806 -3.085 9.053 1.00 0.00 C ATOM 904 NE ARG A 66 2.596 -3.714 9.657 1.00 0.00 N ATOM 905 CZ ARG A 66 2.055 -4.760 9.095 1.00 0.00 C ATOM 906 NH1 ARG A 66 1.231 -4.613 8.094 1.00 0.00 N ATOM 907 NH2 ARG A 66 2.340 -5.955 9.537 1.00 0.00 N ATOM 0 H ARG A 66 5.415 -4.791 7.554 1.00 0.00 H new ATOM 0 HA ARG A 66 7.743 -2.933 7.801 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.938 -2.472 10.172 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.945 -1.745 8.924 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.220 -4.540 9.799 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.879 -3.240 10.923 1.00 0.00 H new ATOM 0 HD2 ARG A 66 3.693 -2.001 9.031 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.923 -3.415 8.021 1.00 0.00 H new ATOM 0 HE ARG A 66 2.191 -3.327 10.509 1.00 0.00 H new ATOM 0 HH11 ARG A 66 1.009 -3.679 7.749 1.00 0.00 H new ATOM 0 HH12 ARG A 66 0.809 -5.432 7.656 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.984 -6.069 10.320 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.919 -6.774 9.100 1.00 0.00 H new