USER MOD reduce.3.24.130724 H: found=0, std=0, add=414, 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 Set 1.1: A 28 GLN : amide:sc= -2.76! C(o=-2.8!,f=-3.9!) USER MOD Set 1.2: A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 7:sc= 1.46 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.407 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 90:sc= -1.2! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -1.22 F(o=-8.6!,f=-1.2) USER MOD Single : A 63 SER OG : rot 57:sc= 0.908 USER MOD Single : A 69 ASN : amide:sc= -1.72 X(o=-1.7,f=-2.1) USER MOD Single : A 72 HIS :FLIP no HE2:sc= -1.75! C(o=-3.7!,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 35 N GLU A 4 -1.884 6.974 5.725 1.00 0.00 N ATOM 36 CA GLU A 4 -0.651 6.724 6.463 1.00 0.00 C ATOM 37 C GLU A 4 0.485 7.604 5.951 1.00 0.00 C ATOM 38 O GLU A 4 0.335 8.316 4.958 1.00 0.00 O ATOM 39 CB GLU A 4 -0.256 5.249 6.353 1.00 0.00 C ATOM 40 CG GLU A 4 -1.023 4.341 7.301 1.00 0.00 C ATOM 41 CD GLU A 4 -0.607 2.888 7.179 1.00 0.00 C ATOM 42 OE1 GLU A 4 0.565 2.633 6.834 1.00 0.00 O ATOM 43 OE2 GLU A 4 -1.455 2.006 7.431 1.00 0.00 O ATOM 0 HA GLU A 4 -0.831 6.970 7.509 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.420 4.913 5.329 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.811 5.151 6.553 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.865 4.676 8.326 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.090 4.428 7.098 1.00 0.00 H new ATOM 50 N GLU A 5 1.623 7.544 6.636 1.00 0.00 N ATOM 51 CA GLU A 5 2.791 8.329 6.253 1.00 0.00 C ATOM 52 C GLU A 5 3.385 7.801 4.947 1.00 0.00 C ATOM 53 O GLU A 5 2.646 7.445 4.030 1.00 0.00 O ATOM 54 CB GLU A 5 3.833 8.296 7.374 1.00 0.00 C ATOM 55 CG GLU A 5 3.262 8.618 8.745 1.00 0.00 C ATOM 56 CD GLU A 5 3.173 10.109 9.004 1.00 0.00 C ATOM 57 OE1 GLU A 5 4.234 10.767 9.054 1.00 0.00 O ATOM 58 OE2 GLU A 5 2.043 10.619 9.157 1.00 0.00 O ATOM 0 H GLU A 5 1.761 6.959 7.460 1.00 0.00 H new ATOM 0 HA GLU A 5 2.485 9.363 6.092 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.291 7.308 7.404 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.625 9.008 7.143 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.269 8.178 8.833 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.885 8.156 9.511 1.00 0.00 H new ATOM 65 N CYS A 6 4.714 7.751 4.862 1.00 0.00 N ATOM 66 CA CYS A 6 5.381 7.261 3.661 1.00 0.00 C ATOM 67 C CYS A 6 5.162 8.212 2.487 1.00 0.00 C ATOM 68 O CYS A 6 4.092 8.805 2.349 1.00 0.00 O ATOM 69 CB CYS A 6 4.874 5.859 3.315 1.00 0.00 C ATOM 70 SG CYS A 6 5.147 5.372 1.584 1.00 0.00 S ATOM 0 H CYS A 6 5.346 8.043 5.608 1.00 0.00 H new ATOM 0 HA CYS A 6 6.452 7.212 3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.366 5.136 3.966 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.807 5.807 3.531 1.00 0.00 H new ATOM 75 N ASP A 7 6.188 8.366 1.650 1.00 0.00 N ATOM 76 CA ASP A 7 6.100 9.264 0.501 1.00 0.00 C ATOM 77 C ASP A 7 6.606 8.615 -0.790 1.00 0.00 C ATOM 78 O ASP A 7 6.348 9.125 -1.881 1.00 0.00 O ATOM 79 CB ASP A 7 6.890 10.545 0.775 1.00 0.00 C ATOM 80 CG ASP A 7 6.119 11.525 1.638 1.00 0.00 C ATOM 81 OD1 ASP A 7 4.889 11.639 1.454 1.00 0.00 O ATOM 82 OD2 ASP A 7 6.746 12.179 2.498 1.00 0.00 O ATOM 0 H ASP A 7 7.082 7.885 1.745 1.00 0.00 H new ATOM 0 HA ASP A 7 5.045 9.498 0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.829 10.292 1.267 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.145 11.021 -0.172 1.00 0.00 H new ATOM 87 N CYS A 8 7.327 7.501 -0.678 1.00 0.00 N ATOM 88 CA CYS A 8 7.852 6.825 -1.862 1.00 0.00 C ATOM 89 C CYS A 8 6.736 6.186 -2.683 1.00 0.00 C ATOM 90 O CYS A 8 6.987 5.647 -3.761 1.00 0.00 O ATOM 91 CB CYS A 8 8.803 5.704 -1.490 1.00 0.00 C ATOM 92 SG CYS A 8 10.288 6.137 -0.541 1.00 0.00 S ATOM 0 H CYS A 8 7.559 7.052 0.208 1.00 0.00 H new ATOM 0 HA CYS A 8 8.366 7.596 -2.436 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.243 4.965 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.124 5.217 -2.411 1.00 0.00 H new ATOM 97 N GLY A 9 5.522 6.192 -2.146 1.00 0.00 N ATOM 98 CA GLY A 9 4.406 5.570 -2.826 1.00 0.00 C ATOM 99 C GLY A 9 3.912 4.369 -2.056 1.00 0.00 C ATOM 100 O GLY A 9 4.255 4.206 -0.885 1.00 0.00 O ATOM 0 H GLY A 9 5.292 6.619 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.597 6.291 -2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.708 5.266 -3.828 1.00 0.00 H new ATOM 104 N SER A 10 3.116 3.518 -2.687 1.00 0.00 N ATOM 105 CA SER A 10 2.616 2.345 -1.995 1.00 0.00 C ATOM 106 C SER A 10 1.956 1.337 -2.929 1.00 0.00 C ATOM 107 O SER A 10 2.514 0.273 -3.198 1.00 0.00 O ATOM 108 CB SER A 10 1.663 2.765 -0.880 1.00 0.00 C ATOM 109 OG SER A 10 2.377 3.170 0.275 1.00 0.00 O ATOM 0 H SER A 10 2.809 3.615 -3.655 1.00 0.00 H new ATOM 0 HA SER A 10 3.476 1.835 -1.562 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.031 3.583 -1.226 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.002 1.935 -0.630 1.00 0.00 H new ATOM 0 HG SER A 10 3.335 3.203 0.072 1.00 0.00 H new ATOM 115 N PRO A 11 0.759 1.647 -3.426 1.00 0.00 N ATOM 116 CA PRO A 11 0.022 0.753 -4.322 1.00 0.00 C ATOM 117 C PRO A 11 0.626 0.707 -5.719 1.00 0.00 C ATOM 118 O PRO A 11 0.390 1.593 -6.540 1.00 0.00 O ATOM 119 CB PRO A 11 -1.365 1.380 -4.354 1.00 0.00 C ATOM 120 CG PRO A 11 -1.107 2.831 -4.145 1.00 0.00 C ATOM 121 CD PRO A 11 0.019 2.888 -3.153 1.00 0.00 C ATOM 0 HA PRO A 11 0.034 -0.282 -3.981 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.865 1.196 -5.305 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.006 0.972 -3.573 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.835 3.322 -5.079 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.994 3.339 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.642 3.770 -3.299 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.348 2.923 -2.127 1.00 0.00 H new ATOM 129 N GLY A 12 1.419 -0.326 -5.974 1.00 0.00 N ATOM 130 CA GLY A 12 2.063 -0.464 -7.266 1.00 0.00 C ATOM 131 C GLY A 12 3.473 0.075 -7.229 1.00 0.00 C ATOM 132 O GLY A 12 4.368 -0.435 -7.904 1.00 0.00 O ATOM 0 H GLY A 12 1.628 -1.071 -5.309 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.079 -1.514 -7.558 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.486 0.068 -8.022 1.00 0.00 H new ATOM 136 N ASN A 13 3.667 1.103 -6.414 1.00 0.00 N ATOM 137 CA ASN A 13 4.971 1.722 -6.248 1.00 0.00 C ATOM 138 C ASN A 13 5.451 1.527 -4.816 1.00 0.00 C ATOM 139 O ASN A 13 5.729 2.491 -4.104 1.00 0.00 O ATOM 140 CB ASN A 13 4.903 3.213 -6.582 1.00 0.00 C ATOM 141 CG ASN A 13 4.597 3.464 -8.046 1.00 0.00 C ATOM 142 OD1 ASN A 13 5.346 3.047 -8.929 1.00 0.00 O ATOM 143 ND2 ASN A 13 3.491 4.150 -8.311 1.00 0.00 N ATOM 0 H ASN A 13 2.928 1.528 -5.853 1.00 0.00 H new ATOM 0 HA ASN A 13 5.676 1.249 -6.932 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.137 3.686 -5.967 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.852 3.684 -6.326 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.234 4.350 -9.278 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.898 4.477 -7.548 1.00 0.00 H new ATOM 150 N PRO A 14 5.550 0.259 -4.382 1.00 0.00 N ATOM 151 CA PRO A 14 5.990 -0.112 -3.051 1.00 0.00 C ATOM 152 C PRO A 14 6.828 0.960 -2.374 1.00 0.00 C ATOM 153 O PRO A 14 8.014 1.100 -2.668 1.00 0.00 O ATOM 154 CB PRO A 14 6.819 -1.352 -3.358 1.00 0.00 C ATOM 155 CG PRO A 14 6.103 -2.009 -4.498 1.00 0.00 C ATOM 156 CD PRO A 14 5.249 -0.946 -5.163 1.00 0.00 C ATOM 0 HA PRO A 14 5.168 -0.264 -2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.841 -1.089 -3.630 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.880 -2.013 -2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.815 -2.430 -5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.484 -2.832 -4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.508 -0.820 -6.214 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.189 -1.198 -5.124 1.00 0.00 H new ATOM 164 N CYS A 15 6.189 1.702 -1.464 1.00 0.00 N ATOM 165 CA CYS A 15 6.836 2.771 -0.708 1.00 0.00 C ATOM 166 C CYS A 15 8.350 2.679 -0.770 1.00 0.00 C ATOM 167 O CYS A 15 8.989 2.187 0.158 1.00 0.00 O ATOM 168 CB CYS A 15 6.397 2.737 0.754 1.00 0.00 C ATOM 169 SG CYS A 15 6.827 4.243 1.681 1.00 0.00 S ATOM 0 H CYS A 15 5.204 1.575 -1.232 1.00 0.00 H new ATOM 0 HA CYS A 15 6.528 3.710 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.318 2.590 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.855 1.877 1.242 1.00 0.00 H new ATOM 174 N CYS A 16 8.901 3.185 -1.865 1.00 0.00 N ATOM 175 CA CYS A 16 10.341 3.214 -2.088 1.00 0.00 C ATOM 176 C CYS A 16 10.769 2.094 -3.027 1.00 0.00 C ATOM 177 O CYS A 16 10.750 0.919 -2.668 1.00 0.00 O ATOM 178 CB CYS A 16 11.128 3.153 -0.770 1.00 0.00 C ATOM 179 SG CYS A 16 10.668 4.415 0.486 1.00 0.00 S ATOM 0 H CYS A 16 8.359 3.589 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 16 10.575 4.168 -2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.993 2.164 -0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.189 3.260 -0.995 1.00 0.00 H new ATOM 184 N ASP A 17 11.144 2.476 -4.243 1.00 0.00 N ATOM 185 CA ASP A 17 11.570 1.520 -5.256 1.00 0.00 C ATOM 186 C ASP A 17 12.290 2.228 -6.394 1.00 0.00 C ATOM 187 O ASP A 17 11.870 2.150 -7.549 1.00 0.00 O ATOM 188 CB ASP A 17 10.364 0.763 -5.803 1.00 0.00 C ATOM 189 CG ASP A 17 9.149 1.653 -5.970 1.00 0.00 C ATOM 190 OD1 ASP A 17 9.322 2.888 -6.038 1.00 0.00 O ATOM 191 OD2 ASP A 17 8.023 1.116 -6.034 1.00 0.00 O ATOM 0 H ASP A 17 11.161 3.448 -4.551 1.00 0.00 H new ATOM 0 HA ASP A 17 12.259 0.814 -4.792 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.622 0.321 -6.765 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.119 -0.059 -5.130 1.00 0.00 H new ATOM 196 N ALA A 18 13.370 2.921 -6.047 1.00 0.00 N ATOM 197 CA ALA A 18 14.171 3.668 -7.011 1.00 0.00 C ATOM 198 C ALA A 18 14.096 3.078 -8.416 1.00 0.00 C ATOM 199 O ALA A 18 14.131 3.813 -9.402 1.00 0.00 O ATOM 200 CB ALA A 18 15.618 3.730 -6.547 1.00 0.00 C ATOM 0 H ALA A 18 13.715 2.981 -5.089 1.00 0.00 H new ATOM 0 HA ALA A 18 13.756 4.675 -7.064 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.209 4.289 -7.272 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.668 4.226 -5.578 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.015 2.719 -6.458 1.00 0.00 H new ATOM 206 N ALA A 19 14.009 1.755 -8.513 1.00 0.00 N ATOM 207 CA ALA A 19 13.952 1.106 -9.815 1.00 0.00 C ATOM 208 C ALA A 19 12.698 0.256 -9.998 1.00 0.00 C ATOM 209 O ALA A 19 12.131 0.209 -11.091 1.00 0.00 O ATOM 210 CB ALA A 19 15.196 0.261 -10.028 1.00 0.00 C ATOM 0 H ALA A 19 13.977 1.120 -7.716 1.00 0.00 H new ATOM 0 HA ALA A 19 13.909 1.896 -10.565 1.00 0.00 H new ATOM 0 HB1 ALA A 19 15.146 -0.221 -11.004 1.00 0.00 H new ATOM 0 HB2 ALA A 19 16.080 0.897 -9.983 1.00 0.00 H new ATOM 0 HB3 ALA A 19 15.256 -0.500 -9.250 1.00 0.00 H new ATOM 216 N THR A 20 12.269 -0.423 -8.943 1.00 0.00 N ATOM 217 CA THR A 20 11.087 -1.272 -9.024 1.00 0.00 C ATOM 218 C THR A 20 10.693 -1.777 -7.647 1.00 0.00 C ATOM 219 O THR A 20 11.411 -1.562 -6.673 1.00 0.00 O ATOM 220 CB THR A 20 11.344 -2.453 -9.960 1.00 0.00 C ATOM 221 OG1 THR A 20 12.711 -2.518 -10.323 1.00 0.00 O ATOM 222 CG2 THR A 20 10.532 -2.391 -11.236 1.00 0.00 C ATOM 0 H THR A 20 12.717 -0.404 -8.027 1.00 0.00 H new ATOM 0 HA THR A 20 10.266 -0.676 -9.423 1.00 0.00 H new ATOM 0 HB THR A 20 11.043 -3.338 -9.399 1.00 0.00 H new ATOM 0 HG1 THR A 20 12.855 -3.281 -10.921 1.00 0.00 H new ATOM 0 HG21 THR A 20 10.761 -3.258 -11.856 1.00 0.00 H new ATOM 0 HG22 THR A 20 9.470 -2.390 -10.992 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.779 -1.480 -11.781 1.00 0.00 H new ATOM 230 N CYS A 21 9.550 -2.449 -7.576 1.00 0.00 N ATOM 231 CA CYS A 21 9.049 -2.991 -6.319 1.00 0.00 C ATOM 232 C CYS A 21 10.183 -3.580 -5.475 1.00 0.00 C ATOM 233 O CYS A 21 10.440 -4.782 -5.530 1.00 0.00 O ATOM 234 CB CYS A 21 7.993 -4.072 -6.601 1.00 0.00 C ATOM 235 SG CYS A 21 6.471 -3.465 -7.406 1.00 0.00 S ATOM 0 H CYS A 21 8.949 -2.632 -8.380 1.00 0.00 H new ATOM 0 HA CYS A 21 8.596 -2.175 -5.755 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.440 -4.840 -7.232 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.723 -4.551 -5.660 1.00 0.00 H new ATOM 240 N LYS A 22 10.859 -2.734 -4.692 1.00 0.00 N ATOM 241 CA LYS A 22 11.955 -3.201 -3.845 1.00 0.00 C ATOM 242 C LYS A 22 12.477 -2.105 -2.909 1.00 0.00 C ATOM 243 O LYS A 22 12.921 -1.051 -3.364 1.00 0.00 O ATOM 244 CB LYS A 22 13.100 -3.727 -4.712 1.00 0.00 C ATOM 245 CG LYS A 22 14.235 -4.344 -3.912 1.00 0.00 C ATOM 246 CD LYS A 22 15.551 -4.280 -4.671 1.00 0.00 C ATOM 247 CE LYS A 22 16.421 -5.492 -4.381 1.00 0.00 C ATOM 248 NZ LYS A 22 17.425 -5.726 -5.455 1.00 0.00 N ATOM 0 H LYS A 22 10.668 -1.734 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 22 11.560 -4.004 -3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.708 -4.472 -5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.494 -2.908 -5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.337 -3.822 -2.961 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.997 -5.382 -3.682 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.352 -4.221 -5.741 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.087 -3.372 -4.396 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.934 -5.351 -3.429 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.790 -6.375 -4.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.998 -6.561 -5.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.936 -5.886 -6.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.044 -4.894 -5.539 1.00 0.00 H new ATOM 262 N LEU A 23 12.458 -2.378 -1.604 1.00 0.00 N ATOM 263 CA LEU A 23 12.968 -1.433 -0.610 1.00 0.00 C ATOM 264 C LEU A 23 13.475 -2.168 0.628 1.00 0.00 C ATOM 265 O LEU A 23 12.793 -3.038 1.169 1.00 0.00 O ATOM 266 CB LEU A 23 11.913 -0.396 -0.207 1.00 0.00 C ATOM 267 CG LEU A 23 10.511 -0.927 0.078 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.890 -0.149 1.224 1.00 0.00 C ATOM 269 CD2 LEU A 23 9.648 -0.830 -1.169 1.00 0.00 C ATOM 0 H LEU A 23 12.095 -3.246 -1.211 1.00 0.00 H new ATOM 0 HA LEU A 23 13.798 -0.901 -1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.268 0.124 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.842 0.345 -1.003 1.00 0.00 H new ATOM 0 HG LEU A 23 10.577 -1.977 0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.889 -0.532 1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.506 -0.261 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.828 0.906 0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.651 -1.212 -0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.577 0.212 -1.482 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.096 -1.420 -1.969 1.00 0.00 H new ATOM 281 N ARG A 24 14.682 -1.813 1.065 1.00 0.00 N ATOM 282 CA ARG A 24 15.292 -2.440 2.234 1.00 0.00 C ATOM 283 C ARG A 24 14.449 -2.217 3.483 1.00 0.00 C ATOM 284 O ARG A 24 14.654 -2.868 4.508 1.00 0.00 O ATOM 285 CB ARG A 24 16.703 -1.893 2.455 1.00 0.00 C ATOM 286 CG ARG A 24 17.684 -2.275 1.360 1.00 0.00 C ATOM 287 CD ARG A 24 18.968 -1.465 1.455 1.00 0.00 C ATOM 288 NE ARG A 24 19.438 -1.345 2.832 1.00 0.00 N ATOM 289 CZ ARG A 24 20.505 -0.636 3.186 1.00 0.00 C ATOM 290 NH1 ARG A 24 21.209 0.010 2.267 1.00 0.00 N ATOM 291 NH2 ARG A 24 20.870 -0.574 4.460 1.00 0.00 N ATOM 0 H ARG A 24 15.257 -1.094 0.626 1.00 0.00 H new ATOM 0 HA ARG A 24 15.348 -3.512 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.655 -0.806 2.525 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.079 -2.258 3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.917 -3.337 1.433 1.00 0.00 H new ATOM 0 HG3 ARG A 24 17.223 -2.116 0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 24 19.740 -1.937 0.848 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.801 -0.471 1.041 1.00 0.00 H new ATOM 0 HE ARG A 24 18.919 -1.832 3.563 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.932 -0.037 1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 24 22.028 0.554 2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.331 -1.071 5.170 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.689 -0.029 4.730 1.00 0.00 H new ATOM 305 N GLN A 25 13.502 -1.295 3.391 1.00 0.00 N ATOM 306 CA GLN A 25 12.626 -0.986 4.514 1.00 0.00 C ATOM 307 C GLN A 25 11.378 -1.867 4.483 1.00 0.00 C ATOM 308 O GLN A 25 11.451 -3.065 4.757 1.00 0.00 O ATOM 309 CB GLN A 25 12.250 0.498 4.499 1.00 0.00 C ATOM 310 CG GLN A 25 13.437 1.429 4.679 1.00 0.00 C ATOM 311 CD GLN A 25 13.034 2.891 4.693 1.00 0.00 C ATOM 312 OE1 GLN A 25 12.498 3.408 3.713 1.00 0.00 O ATOM 313 NE2 GLN A 25 13.291 3.565 5.808 1.00 0.00 N ATOM 0 H GLN A 25 13.320 -0.747 2.550 1.00 0.00 H new ATOM 0 HA GLN A 25 13.160 -1.195 5.441 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.757 0.730 3.555 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.526 0.689 5.291 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.946 1.187 5.612 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.152 1.261 3.873 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.737 3.096 6.596 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.042 4.552 5.876 1.00 0.00 H new ATOM 322 N GLY A 26 10.238 -1.277 4.144 1.00 0.00 N ATOM 323 CA GLY A 26 9.004 -2.036 4.081 1.00 0.00 C ATOM 324 C GLY A 26 7.835 -1.211 3.597 1.00 0.00 C ATOM 325 O GLY A 26 7.116 -0.612 4.396 1.00 0.00 O ATOM 0 H GLY A 26 10.146 -0.288 3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.141 -2.889 3.417 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.777 -2.435 5.070 1.00 0.00 H new ATOM 329 N ALA A 27 7.619 -1.207 2.285 1.00 0.00 N ATOM 330 CA ALA A 27 6.504 -0.482 1.706 1.00 0.00 C ATOM 331 C ALA A 27 5.211 -1.274 1.904 1.00 0.00 C ATOM 332 O ALA A 27 4.151 -0.905 1.399 1.00 0.00 O ATOM 333 CB ALA A 27 6.750 -0.229 0.224 1.00 0.00 C ATOM 0 H ALA A 27 8.203 -1.698 1.608 1.00 0.00 H new ATOM 0 HA ALA A 27 6.408 0.481 2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.905 0.316 -0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.659 0.360 0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.862 -1.181 -0.294 1.00 0.00 H new ATOM 339 N GLN A 28 5.330 -2.385 2.628 1.00 0.00 N ATOM 340 CA GLN A 28 4.225 -3.282 2.902 1.00 0.00 C ATOM 341 C GLN A 28 3.048 -2.555 3.546 1.00 0.00 C ATOM 342 O GLN A 28 3.023 -2.334 4.757 1.00 0.00 O ATOM 343 CB GLN A 28 4.741 -4.420 3.787 1.00 0.00 C ATOM 344 CG GLN A 28 3.806 -4.849 4.897 1.00 0.00 C ATOM 345 CD GLN A 28 4.172 -4.246 6.239 1.00 0.00 C ATOM 346 OE1 GLN A 28 5.046 -3.384 6.327 1.00 0.00 O ATOM 347 NE2 GLN A 28 3.502 -4.698 7.292 1.00 0.00 N ATOM 0 H GLN A 28 6.212 -2.686 3.044 1.00 0.00 H new ATOM 0 HA GLN A 28 3.846 -3.689 1.965 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.950 -5.284 3.156 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.688 -4.113 4.230 1.00 0.00 H new ATOM 0 HG2 GLN A 28 2.787 -4.560 4.640 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.818 -5.936 4.977 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.785 -5.414 7.172 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.704 -4.330 8.221 1.00 0.00 H new ATOM 356 N CYS A 29 2.077 -2.187 2.720 1.00 0.00 N ATOM 357 CA CYS A 29 0.891 -1.484 3.191 1.00 0.00 C ATOM 358 C CYS A 29 1.301 -0.182 3.859 1.00 0.00 C ATOM 359 O CYS A 29 0.826 0.158 4.943 1.00 0.00 O ATOM 360 CB CYS A 29 0.085 -2.362 4.158 1.00 0.00 C ATOM 361 SG CYS A 29 -0.444 -3.956 3.441 1.00 0.00 S ATOM 0 H CYS A 29 2.088 -2.365 1.716 1.00 0.00 H new ATOM 0 HA CYS A 29 0.252 -1.258 2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.687 -2.556 5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.797 -1.811 4.485 1.00 0.00 H new ATOM 366 N ALA A 30 2.194 0.539 3.191 1.00 0.00 N ATOM 367 CA ALA A 30 2.691 1.815 3.702 1.00 0.00 C ATOM 368 C ALA A 30 1.630 2.900 3.534 1.00 0.00 C ATOM 369 O ALA A 30 0.451 2.645 3.777 1.00 0.00 O ATOM 370 CB ALA A 30 3.983 2.198 2.995 1.00 0.00 C ATOM 0 H ALA A 30 2.590 0.263 2.293 1.00 0.00 H new ATOM 0 HA ALA A 30 2.905 1.712 4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.343 3.150 3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.735 1.428 3.168 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.798 2.291 1.925 1.00 0.00 H new ATOM 376 N GLU A 31 2.029 4.102 3.087 1.00 0.00 N ATOM 377 CA GLU A 31 1.056 5.174 2.865 1.00 0.00 C ATOM 378 C GLU A 31 -0.177 4.567 2.232 1.00 0.00 C ATOM 379 O GLU A 31 -1.306 4.996 2.465 1.00 0.00 O ATOM 380 CB GLU A 31 1.634 6.258 1.951 1.00 0.00 C ATOM 381 CG GLU A 31 0.913 7.591 2.059 1.00 0.00 C ATOM 382 CD GLU A 31 0.039 7.880 0.854 1.00 0.00 C ATOM 383 OE1 GLU A 31 0.257 7.249 -0.202 1.00 0.00 O ATOM 384 OE2 GLU A 31 -0.864 8.735 0.966 1.00 0.00 O ATOM 0 H GLU A 31 2.996 4.349 2.877 1.00 0.00 H new ATOM 0 HA GLU A 31 0.806 5.643 3.817 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.687 6.403 2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.589 5.913 0.918 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.298 7.595 2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.647 8.389 2.171 1.00 0.00 H new ATOM 391 N GLY A 32 0.079 3.526 1.457 1.00 0.00 N ATOM 392 CA GLY A 32 -0.962 2.786 0.799 1.00 0.00 C ATOM 393 C GLY A 32 -0.638 1.318 0.811 1.00 0.00 C ATOM 394 O GLY A 32 -0.312 0.763 1.860 1.00 0.00 O ATOM 0 H GLY A 32 1.019 3.177 1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.915 2.960 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.073 3.134 -0.228 1.00 0.00 H new ATOM 398 N LEU A 33 -0.694 0.681 -0.345 1.00 0.00 N ATOM 399 CA LEU A 33 -0.362 -0.727 -0.404 1.00 0.00 C ATOM 400 C LEU A 33 1.103 -0.951 -0.815 1.00 0.00 C ATOM 401 O LEU A 33 1.966 -0.123 -0.521 1.00 0.00 O ATOM 402 CB LEU A 33 -1.301 -1.482 -1.339 1.00 0.00 C ATOM 403 CG LEU A 33 -1.605 -2.924 -0.919 1.00 0.00 C ATOM 404 CD1 LEU A 33 -1.386 -3.868 -2.083 1.00 0.00 C ATOM 405 CD2 LEU A 33 -0.761 -3.346 0.276 1.00 0.00 C ATOM 0 H LEU A 33 -0.960 1.105 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.491 -1.125 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.240 -0.933 -1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.864 -1.494 -2.338 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.652 -2.971 -0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.606 -4.889 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.045 -3.591 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.349 -3.805 -2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.002 -4.374 0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.296 -3.277 0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.971 -2.689 1.120 1.00 0.00 H new ATOM 417 N CYS A 34 1.381 -2.079 -1.482 1.00 0.00 N ATOM 418 CA CYS A 34 2.746 -2.410 -1.914 1.00 0.00 C ATOM 419 C CYS A 34 2.742 -3.344 -3.122 1.00 0.00 C ATOM 420 O CYS A 34 1.767 -3.405 -3.871 1.00 0.00 O ATOM 421 CB CYS A 34 3.521 -3.064 -0.765 1.00 0.00 C ATOM 422 SG CYS A 34 5.292 -2.651 -0.704 1.00 0.00 S ATOM 0 H CYS A 34 0.681 -2.777 -1.734 1.00 0.00 H new ATOM 0 HA CYS A 34 3.234 -1.479 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.061 -2.769 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.418 -4.146 -0.846 1.00 0.00 H new ATOM 427 N CYS A 35 3.848 -4.068 -3.305 1.00 0.00 N ATOM 428 CA CYS A 35 3.981 -4.998 -4.422 1.00 0.00 C ATOM 429 C CYS A 35 5.225 -5.872 -4.274 1.00 0.00 C ATOM 430 O CYS A 35 5.233 -7.033 -4.681 1.00 0.00 O ATOM 431 CB CYS A 35 4.019 -4.221 -5.752 1.00 0.00 C ATOM 432 SG CYS A 35 5.108 -4.930 -7.040 1.00 0.00 S ATOM 0 H CYS A 35 4.663 -4.026 -2.693 1.00 0.00 H new ATOM 0 HA CYS A 35 3.114 -5.658 -4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.005 -4.162 -6.149 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.342 -3.200 -5.548 1.00 0.00 H new ATOM 437 N ASP A 36 6.271 -5.298 -3.707 1.00 0.00 N ATOM 438 CA ASP A 36 7.533 -6.009 -3.520 1.00 0.00 C ATOM 439 C ASP A 36 7.507 -6.892 -2.274 1.00 0.00 C ATOM 440 O ASP A 36 6.498 -6.969 -1.574 1.00 0.00 O ATOM 441 CB ASP A 36 8.685 -5.006 -3.438 1.00 0.00 C ATOM 442 CG ASP A 36 8.895 -4.457 -2.046 1.00 0.00 C ATOM 443 OD1 ASP A 36 9.590 -5.116 -1.245 1.00 0.00 O ATOM 444 OD2 ASP A 36 8.365 -3.366 -1.757 1.00 0.00 O ATOM 0 H ASP A 36 6.276 -4.337 -3.365 1.00 0.00 H new ATOM 0 HA ASP A 36 7.681 -6.663 -4.379 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.603 -5.488 -3.774 1.00 0.00 H new ATOM 0 HB3 ASP A 36 8.489 -4.180 -4.122 1.00 0.00 H new ATOM 449 N GLN A 37 8.629 -7.559 -2.009 1.00 0.00 N ATOM 450 CA GLN A 37 8.748 -8.443 -0.854 1.00 0.00 C ATOM 451 C GLN A 37 8.253 -7.755 0.413 1.00 0.00 C ATOM 452 O GLN A 37 7.894 -8.416 1.387 1.00 0.00 O ATOM 453 CB GLN A 37 10.201 -8.887 -0.671 1.00 0.00 C ATOM 454 CG GLN A 37 10.716 -9.763 -1.801 1.00 0.00 C ATOM 455 CD GLN A 37 11.285 -11.078 -1.305 1.00 0.00 C ATOM 456 OE1 GLN A 37 12.501 -11.242 -1.202 1.00 0.00 O ATOM 457 NE2 GLN A 37 10.406 -12.024 -0.994 1.00 0.00 N ATOM 0 H GLN A 37 9.471 -7.503 -2.582 1.00 0.00 H new ATOM 0 HA GLN A 37 8.127 -9.320 -1.036 1.00 0.00 H new ATOM 0 HB2 GLN A 37 10.835 -8.004 -0.589 1.00 0.00 H new ATOM 0 HB3 GLN A 37 10.290 -9.431 0.269 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.904 -9.963 -2.500 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.486 -9.223 -2.353 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.407 -11.845 -1.095 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.730 -12.930 -0.654 1.00 0.00 H new ATOM 466 N CYS A 38 8.246 -6.424 0.383 1.00 0.00 N ATOM 467 CA CYS A 38 7.801 -5.612 1.510 1.00 0.00 C ATOM 468 C CYS A 38 6.789 -6.363 2.366 1.00 0.00 C ATOM 469 O CYS A 38 6.821 -6.282 3.594 1.00 0.00 O ATOM 470 CB CYS A 38 7.187 -4.300 1.008 1.00 0.00 C ATOM 471 SG CYS A 38 6.196 -4.462 -0.514 1.00 0.00 S ATOM 0 H CYS A 38 8.549 -5.879 -0.424 1.00 0.00 H new ATOM 0 HA CYS A 38 8.672 -5.390 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.557 -3.884 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.989 -3.583 0.830 1.00 0.00 H new ATOM 476 N ARG A 39 5.893 -7.092 1.704 1.00 0.00 N ATOM 477 CA ARG A 39 4.862 -7.867 2.392 1.00 0.00 C ATOM 478 C ARG A 39 3.595 -7.040 2.572 1.00 0.00 C ATOM 479 O ARG A 39 3.385 -6.058 1.859 1.00 0.00 O ATOM 480 CB ARG A 39 5.365 -8.357 3.752 1.00 0.00 C ATOM 481 CG ARG A 39 4.868 -9.744 4.120 1.00 0.00 C ATOM 482 CD ARG A 39 5.951 -10.794 3.926 1.00 0.00 C ATOM 483 NE ARG A 39 5.538 -11.840 2.995 1.00 0.00 N ATOM 484 CZ ARG A 39 6.390 -12.560 2.271 1.00 0.00 C ATOM 485 NH1 ARG A 39 7.694 -12.345 2.371 1.00 0.00 N ATOM 486 NH2 ARG A 39 5.937 -13.495 1.448 1.00 0.00 N ATOM 0 H ARG A 39 5.860 -7.162 0.687 1.00 0.00 H new ATOM 0 HA ARG A 39 4.629 -8.734 1.774 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.455 -8.360 3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.052 -7.652 4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.537 -9.749 5.158 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.002 -9.996 3.508 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.857 -10.316 3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.198 -11.242 4.888 1.00 0.00 H new ATOM 0 HE ARG A 39 4.541 -12.029 2.894 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.045 -11.626 3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.346 -12.898 1.815 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.934 -13.663 1.369 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.591 -14.047 0.893 1.00 0.00 H new ATOM 500 N PHE A 40 2.757 -7.435 3.525 1.00 0.00 N ATOM 501 CA PHE A 40 1.513 -6.721 3.784 1.00 0.00 C ATOM 502 C PHE A 40 0.950 -7.041 5.166 1.00 0.00 C ATOM 503 O PHE A 40 0.949 -8.192 5.602 1.00 0.00 O ATOM 504 CB PHE A 40 0.493 -7.058 2.701 1.00 0.00 C ATOM 505 CG PHE A 40 1.026 -6.832 1.323 1.00 0.00 C ATOM 506 CD1 PHE A 40 1.059 -5.559 0.796 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.508 -7.882 0.563 1.00 0.00 C ATOM 508 CE1 PHE A 40 1.554 -5.327 -0.463 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.009 -7.659 -0.702 1.00 0.00 C ATOM 510 CZ PHE A 40 2.032 -6.379 -1.219 1.00 0.00 C ATOM 0 H PHE A 40 2.916 -8.242 4.128 1.00 0.00 H new ATOM 0 HA PHE A 40 1.727 -5.652 3.763 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.190 -8.100 2.804 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.400 -6.450 2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 40 0.690 -4.731 1.383 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.492 -8.885 0.964 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.570 -4.323 -0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.383 -8.485 -1.288 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.422 -6.201 -2.210 1.00 0.00 H new ATOM 520 N MET A 41 0.474 -6.002 5.847 1.00 0.00 N ATOM 521 CA MET A 41 -0.096 -6.139 7.184 1.00 0.00 C ATOM 522 C MET A 41 -1.005 -7.360 7.283 1.00 0.00 C ATOM 523 O MET A 41 -0.628 -8.378 7.863 1.00 0.00 O ATOM 524 CB MET A 41 -0.886 -4.880 7.545 1.00 0.00 C ATOM 525 CG MET A 41 -0.265 -4.074 8.675 1.00 0.00 C ATOM 526 SD MET A 41 1.084 -3.017 8.113 1.00 0.00 S ATOM 527 CE MET A 41 1.879 -2.626 9.670 1.00 0.00 C ATOM 0 H MET A 41 0.472 -5.047 5.490 1.00 0.00 H new ATOM 0 HA MET A 41 0.728 -6.272 7.885 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.968 -4.247 6.661 1.00 0.00 H new ATOM 0 HB3 MET A 41 -1.899 -5.166 7.828 1.00 0.00 H new ATOM 0 HG2 MET A 41 -1.034 -3.458 9.142 1.00 0.00 H new ATOM 0 HG3 MET A 41 0.107 -4.755 9.441 1.00 0.00 H new ATOM 0 HE1 MET A 41 2.735 -1.977 9.488 1.00 0.00 H new ATOM 0 HE2 MET A 41 1.170 -2.117 10.323 1.00 0.00 H new ATOM 0 HE3 MET A 41 2.216 -3.546 10.147 1.00 0.00 H new ATOM 537 N LYS A 42 -2.206 -7.241 6.720 1.00 0.00 N ATOM 538 CA LYS A 42 -3.188 -8.322 6.743 1.00 0.00 C ATOM 539 C LYS A 42 -4.097 -8.203 7.958 1.00 0.00 C ATOM 540 O LYS A 42 -4.023 -9.007 8.887 1.00 0.00 O ATOM 541 CB LYS A 42 -2.502 -9.690 6.731 1.00 0.00 C ATOM 542 CG LYS A 42 -1.394 -9.804 5.697 1.00 0.00 C ATOM 543 CD LYS A 42 -1.879 -10.504 4.439 1.00 0.00 C ATOM 544 CE LYS A 42 -1.288 -11.899 4.313 1.00 0.00 C ATOM 545 NZ LYS A 42 -2.093 -12.912 5.051 1.00 0.00 N ATOM 0 H LYS A 42 -2.524 -6.400 6.239 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.796 -8.234 5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.087 -9.888 7.719 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.249 -10.460 6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.027 -8.809 5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.554 -10.355 6.121 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.967 -10.569 4.454 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.607 -9.912 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.233 -12.176 3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.268 -11.897 4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.657 -13.850 4.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.125 -12.662 6.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.060 -12.933 4.669 1.00 0.00 H new ATOM 559 N GLU A 43 -4.953 -7.189 7.942 1.00 0.00 N ATOM 560 CA GLU A 43 -5.881 -6.948 9.038 1.00 0.00 C ATOM 561 C GLU A 43 -6.362 -5.503 9.017 1.00 0.00 C ATOM 562 O GLU A 43 -5.851 -4.660 9.754 1.00 0.00 O ATOM 563 CB GLU A 43 -5.218 -7.258 10.378 1.00 0.00 C ATOM 564 CG GLU A 43 -5.911 -6.605 11.563 1.00 0.00 C ATOM 565 CD GLU A 43 -5.596 -7.294 12.876 1.00 0.00 C ATOM 566 OE1 GLU A 43 -5.496 -8.539 12.884 1.00 0.00 O ATOM 567 OE2 GLU A 43 -5.449 -6.589 13.896 1.00 0.00 O ATOM 0 H GLU A 43 -5.023 -6.517 7.177 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.740 -7.607 8.912 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.203 -8.338 10.526 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.180 -6.926 10.346 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.609 -5.559 11.624 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.989 -6.617 11.400 1.00 0.00 H new ATOM 574 N GLY A 44 -7.340 -5.218 8.167 1.00 0.00 N ATOM 575 CA GLY A 44 -7.855 -3.867 8.075 1.00 0.00 C ATOM 576 C GLY A 44 -6.753 -2.835 8.125 1.00 0.00 C ATOM 577 O GLY A 44 -6.669 -2.063 9.081 1.00 0.00 O ATOM 0 H GLY A 44 -7.783 -5.893 7.544 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.414 -3.755 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.555 -3.690 8.892 1.00 0.00 H new ATOM 581 N THR A 45 -5.894 -2.815 7.108 1.00 0.00 N ATOM 582 CA THR A 45 -4.800 -1.856 7.089 1.00 0.00 C ATOM 583 C THR A 45 -5.040 -0.771 6.037 1.00 0.00 C ATOM 584 O THR A 45 -6.105 -0.154 6.022 1.00 0.00 O ATOM 585 CB THR A 45 -3.477 -2.580 6.864 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.478 -3.839 7.515 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.284 -1.803 7.369 1.00 0.00 C ATOM 0 H THR A 45 -5.934 -3.440 6.303 1.00 0.00 H new ATOM 0 HA THR A 45 -4.752 -1.356 8.056 1.00 0.00 H new ATOM 0 HB THR A 45 -3.387 -2.696 5.784 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.824 -4.523 6.904 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.373 -2.371 7.180 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.228 -0.845 6.852 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.388 -1.631 8.440 1.00 0.00 H new ATOM 595 N ILE A 46 -4.061 -0.518 5.167 1.00 0.00 N ATOM 596 CA ILE A 46 -4.221 0.512 4.154 1.00 0.00 C ATOM 597 C ILE A 46 -3.693 0.065 2.784 1.00 0.00 C ATOM 598 O ILE A 46 -2.494 0.146 2.514 1.00 0.00 O ATOM 599 CB ILE A 46 -3.531 1.828 4.610 1.00 0.00 C ATOM 600 CG1 ILE A 46 -4.574 2.793 5.171 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.747 2.495 3.484 1.00 0.00 C ATOM 602 CD1 ILE A 46 -5.509 3.354 4.122 1.00 0.00 C ATOM 0 H ILE A 46 -3.165 -1.006 5.147 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.289 0.694 4.038 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.813 1.568 5.388 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.162 2.278 5.931 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.063 3.618 5.668 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.285 3.410 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.973 1.816 3.128 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.423 2.737 2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.221 4.031 4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.932 3.898 3.374 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -6.048 2.538 3.641 1.00 0.00 H new ATOM 614 N CYS A 47 -4.600 -0.380 1.914 1.00 0.00 N ATOM 615 CA CYS A 47 -4.222 -0.800 0.569 1.00 0.00 C ATOM 616 C CYS A 47 -4.332 0.370 -0.407 1.00 0.00 C ATOM 617 O CYS A 47 -4.238 0.183 -1.619 1.00 0.00 O ATOM 618 CB CYS A 47 -5.102 -1.950 0.088 1.00 0.00 C ATOM 619 SG CYS A 47 -4.763 -2.455 -1.630 1.00 0.00 S ATOM 0 H CYS A 47 -5.596 -0.458 2.117 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.188 -1.142 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.958 -2.807 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.148 -1.656 0.172 1.00 0.00 H new ATOM 624 N ARG A 48 -4.539 1.573 0.140 1.00 0.00 N ATOM 625 CA ARG A 48 -4.679 2.799 -0.659 1.00 0.00 C ATOM 626 C ARG A 48 -4.336 2.578 -2.127 1.00 0.00 C ATOM 627 O ARG A 48 -3.203 2.239 -2.461 1.00 0.00 O ATOM 628 CB ARG A 48 -3.797 3.909 -0.092 1.00 0.00 C ATOM 629 CG ARG A 48 -4.056 4.205 1.371 1.00 0.00 C ATOM 630 CD ARG A 48 -4.645 5.594 1.559 1.00 0.00 C ATOM 631 NE ARG A 48 -3.706 6.496 2.226 1.00 0.00 N ATOM 632 CZ ARG A 48 -3.573 7.789 1.932 1.00 0.00 C ATOM 633 NH1 ARG A 48 -4.319 8.349 0.989 1.00 0.00 N ATOM 634 NH2 ARG A 48 -2.688 8.527 2.589 1.00 0.00 N ATOM 0 H ARG A 48 -4.614 1.726 1.146 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.727 3.093 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.751 3.630 -0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.956 4.819 -0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.739 3.460 1.779 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.124 4.124 1.931 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.919 6.007 0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.561 5.524 2.146 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.115 6.111 2.963 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.003 7.789 0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -4.209 9.340 0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.112 8.105 3.317 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.584 9.517 2.366 1.00 0.00 H new ATOM 648 N ARG A 49 -5.324 2.762 -2.999 1.00 0.00 N ATOM 649 CA ARG A 49 -5.120 2.571 -4.432 1.00 0.00 C ATOM 650 C ARG A 49 -5.996 3.515 -5.252 1.00 0.00 C ATOM 651 O ARG A 49 -6.167 3.324 -6.456 1.00 0.00 O ATOM 652 CB ARG A 49 -5.415 1.121 -4.818 1.00 0.00 C ATOM 653 CG ARG A 49 -4.187 0.351 -5.272 1.00 0.00 C ATOM 654 CD ARG A 49 -4.568 -0.899 -6.049 1.00 0.00 C ATOM 655 NE ARG A 49 -4.874 -0.602 -7.445 1.00 0.00 N ATOM 656 CZ ARG A 49 -5.238 -1.524 -8.330 1.00 0.00 C ATOM 657 NH1 ARG A 49 -5.341 -2.794 -7.964 1.00 0.00 N ATOM 658 NH2 ARG A 49 -5.500 -1.176 -9.583 1.00 0.00 N ATOM 0 H ARG A 49 -6.270 3.042 -2.740 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.077 2.800 -4.653 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.859 0.610 -3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -6.156 1.110 -5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.564 0.992 -5.896 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.589 0.073 -4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.751 -1.618 -6.002 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.433 -1.368 -5.580 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.805 0.366 -7.758 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.141 -3.065 -7.001 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.621 -3.500 -8.645 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.422 -0.200 -9.868 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.779 -1.885 -10.261 1.00 0.00 H new ATOM 756 N ASP A 56 -7.748 5.926 -0.758 1.00 0.00 N ATOM 757 CA ASP A 56 -8.079 5.122 0.407 1.00 0.00 C ATOM 758 C ASP A 56 -8.200 3.649 0.033 1.00 0.00 C ATOM 759 O ASP A 56 -8.321 3.302 -1.143 1.00 0.00 O ATOM 760 CB ASP A 56 -9.378 5.613 1.046 1.00 0.00 C ATOM 761 CG ASP A 56 -9.166 6.835 1.918 1.00 0.00 C ATOM 762 OD1 ASP A 56 -8.047 6.998 2.450 1.00 0.00 O ATOM 763 OD2 ASP A 56 -10.118 7.629 2.069 1.00 0.00 O ATOM 0 HA ASP A 56 -7.271 5.228 1.131 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.099 5.849 0.263 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.810 4.812 1.646 1.00 0.00 H new ATOM 768 N ASP A 57 -8.159 2.792 1.043 1.00 0.00 N ATOM 769 CA ASP A 57 -8.256 1.352 0.844 1.00 0.00 C ATOM 770 C ASP A 57 -7.621 0.623 2.019 1.00 0.00 C ATOM 771 O ASP A 57 -6.674 1.121 2.618 1.00 0.00 O ATOM 772 CB ASP A 57 -7.572 0.940 -0.461 1.00 0.00 C ATOM 773 CG ASP A 57 -8.567 0.606 -1.554 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.261 -0.425 -1.431 1.00 0.00 O ATOM 775 OD2 ASP A 57 -8.653 1.376 -2.534 1.00 0.00 O ATOM 0 H ASP A 57 -8.058 3.072 2.019 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.310 1.080 0.781 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.923 1.748 -0.799 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.935 0.075 -0.277 1.00 0.00 H new ATOM 780 N TYR A 58 -8.142 -0.551 2.351 1.00 0.00 N ATOM 781 CA TYR A 58 -7.607 -1.326 3.465 1.00 0.00 C ATOM 782 C TYR A 58 -6.695 -2.443 2.972 1.00 0.00 C ATOM 783 O TYR A 58 -6.771 -2.853 1.814 1.00 0.00 O ATOM 784 CB TYR A 58 -8.744 -1.878 4.323 1.00 0.00 C ATOM 785 CG TYR A 58 -9.292 -0.851 5.286 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.143 0.507 5.030 1.00 0.00 C ATOM 787 CD2 TYR A 58 -9.944 -1.231 6.452 1.00 0.00 C ATOM 788 CE1 TYR A 58 -9.630 1.457 5.906 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.435 -0.286 7.333 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.275 1.056 7.056 1.00 0.00 C ATOM 791 OH TYR A 58 -10.762 1.999 7.933 1.00 0.00 O ATOM 0 H TYR A 58 -8.929 -0.986 1.869 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.003 -0.663 4.084 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.547 -2.229 3.675 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.386 -2.742 4.883 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.637 0.825 4.130 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.069 -2.281 6.674 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.506 2.508 5.691 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.942 -0.597 8.235 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.190 1.550 8.692 1.00 0.00 H new ATOM 801 N CYS A 59 -5.809 -2.911 3.849 1.00 0.00 N ATOM 802 CA CYS A 59 -4.858 -3.953 3.485 1.00 0.00 C ATOM 803 C CYS A 59 -5.028 -5.217 4.340 1.00 0.00 C ATOM 804 O CYS A 59 -4.490 -5.324 5.442 1.00 0.00 O ATOM 805 CB CYS A 59 -3.426 -3.377 3.555 1.00 0.00 C ATOM 806 SG CYS A 59 -2.179 -4.411 4.397 1.00 0.00 S ATOM 0 H CYS A 59 -5.732 -2.585 4.812 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.054 -4.271 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.083 -3.188 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.469 -2.413 4.061 1.00 0.00 H new ATOM 811 N ASN A 60 -5.808 -6.169 3.811 1.00 0.00 N ATOM 812 CA ASN A 60 -6.087 -7.436 4.492 1.00 0.00 C ATOM 813 C ASN A 60 -5.393 -8.594 3.767 1.00 0.00 C ATOM 814 O ASN A 60 -4.217 -8.866 4.000 1.00 0.00 O ATOM 815 CB ASN A 60 -7.603 -7.652 4.573 1.00 0.00 C ATOM 816 CG ASN A 60 -8.332 -6.352 4.831 1.00 0.00 C ATOM 817 OD1 ASN A 60 -7.649 -5.413 5.472 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -9.494 -6.193 4.458 1.00 0.00 N flip ATOM 0 H ASN A 60 -6.261 -6.081 2.901 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.691 -7.400 5.507 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.960 -8.092 3.642 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -7.829 -8.362 5.369 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -9.980 -6.944 3.968 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -9.971 -5.310 4.639 1.00 0.00 H new ATOM 825 N GLY A 61 -6.093 -9.234 2.845 1.00 0.00 N ATOM 826 CA GLY A 61 -5.482 -10.299 2.070 1.00 0.00 C ATOM 827 C GLY A 61 -4.687 -9.722 0.910 1.00 0.00 C ATOM 828 O GLY A 61 -4.239 -10.443 0.018 1.00 0.00 O ATOM 0 H GLY A 61 -7.068 -9.039 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.827 -10.892 2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.253 -10.971 1.692 1.00 0.00 H new ATOM 832 N ILE A 62 -4.538 -8.399 0.939 1.00 0.00 N ATOM 833 CA ILE A 62 -3.828 -7.642 -0.077 1.00 0.00 C ATOM 834 C ILE A 62 -2.366 -8.045 -0.236 1.00 0.00 C ATOM 835 O ILE A 62 -1.489 -7.555 0.476 1.00 0.00 O ATOM 836 CB ILE A 62 -3.869 -6.144 0.265 1.00 0.00 C ATOM 837 CG1 ILE A 62 -3.030 -5.845 1.511 1.00 0.00 C ATOM 838 CG2 ILE A 62 -5.301 -5.689 0.489 1.00 0.00 C ATOM 839 CD1 ILE A 62 -2.954 -6.977 2.518 1.00 0.00 C ATOM 0 H ILE A 62 -4.917 -7.817 1.686 1.00 0.00 H new ATOM 0 HA ILE A 62 -4.337 -7.859 -1.016 1.00 0.00 H new ATOM 0 HB ILE A 62 -3.449 -5.596 -0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.018 -5.589 1.197 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.442 -4.965 2.006 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.312 -4.626 0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.883 -5.862 -0.416 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.737 -6.252 1.314 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -2.339 -6.671 3.364 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.957 -7.221 2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -2.511 -7.854 2.046 1.00 0.00 H new ATOM 851 N SER A 63 -2.090 -8.890 -1.204 1.00 0.00 N ATOM 852 CA SER A 63 -0.721 -9.283 -1.465 1.00 0.00 C ATOM 853 C SER A 63 -0.186 -8.433 -2.604 1.00 0.00 C ATOM 854 O SER A 63 0.455 -8.923 -3.533 1.00 0.00 O ATOM 855 CB SER A 63 -0.645 -10.760 -1.793 1.00 0.00 C ATOM 856 OG SER A 63 -0.996 -11.011 -3.143 1.00 0.00 O ATOM 0 H SER A 63 -2.785 -9.315 -1.818 1.00 0.00 H new ATOM 0 HA SER A 63 -0.109 -9.121 -0.578 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.365 -11.124 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 63 -1.312 -11.315 -1.133 1.00 0.00 H new ATOM 0 HG SER A 63 -0.418 -10.485 -3.734 1.00 0.00 H new ATOM 862 N ALA A 64 -0.504 -7.145 -2.501 1.00 0.00 N ATOM 863 CA ALA A 64 -0.137 -6.131 -3.476 1.00 0.00 C ATOM 864 C ALA A 64 -1.384 -5.663 -4.230 1.00 0.00 C ATOM 865 O ALA A 64 -1.295 -5.023 -5.278 1.00 0.00 O ATOM 866 CB ALA A 64 0.938 -6.618 -4.435 1.00 0.00 C ATOM 0 H ALA A 64 -1.038 -6.772 -1.716 1.00 0.00 H new ATOM 0 HA ALA A 64 0.291 -5.285 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 64 1.179 -5.826 -5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 64 1.833 -6.886 -3.873 1.00 0.00 H new ATOM 0 HB3 ALA A 64 0.574 -7.491 -4.976 1.00 0.00 H new ATOM 872 N GLY A 65 -2.549 -5.990 -3.662 1.00 0.00 N ATOM 873 CA GLY A 65 -3.829 -5.610 -4.241 1.00 0.00 C ATOM 874 C GLY A 65 -4.885 -5.452 -3.161 1.00 0.00 C ATOM 875 O GLY A 65 -4.791 -6.088 -2.118 1.00 0.00 O ATOM 0 H GLY A 65 -2.625 -6.521 -2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -3.721 -4.675 -4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.147 -6.366 -4.959 1.00 0.00 H new ATOM 879 N CYS A 66 -5.876 -4.592 -3.386 1.00 0.00 N ATOM 880 CA CYS A 66 -6.919 -4.353 -2.383 1.00 0.00 C ATOM 881 C CYS A 66 -8.023 -5.404 -2.412 1.00 0.00 C ATOM 882 O CYS A 66 -8.342 -5.960 -3.462 1.00 0.00 O ATOM 883 CB CYS A 66 -7.531 -2.966 -2.580 1.00 0.00 C ATOM 884 SG CYS A 66 -6.294 -1.647 -2.673 1.00 0.00 S ATOM 0 H CYS A 66 -5.981 -4.052 -4.245 1.00 0.00 H new ATOM 0 HA CYS A 66 -6.435 -4.417 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.124 -2.964 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.214 -2.757 -1.757 1.00 0.00 H new ATOM 889 N PRO A 67 -8.623 -5.673 -1.235 1.00 0.00 N ATOM 890 CA PRO A 67 -9.715 -6.642 -1.072 1.00 0.00 C ATOM 891 C PRO A 67 -10.822 -6.469 -2.111 1.00 0.00 C ATOM 892 O PRO A 67 -10.610 -5.893 -3.177 1.00 0.00 O ATOM 893 CB PRO A 67 -10.264 -6.329 0.335 1.00 0.00 C ATOM 894 CG PRO A 67 -9.607 -5.048 0.744 1.00 0.00 C ATOM 895 CD PRO A 67 -8.286 -5.049 0.051 1.00 0.00 C ATOM 0 HA PRO A 67 -9.362 -7.665 -1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -11.349 -6.226 0.319 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -10.030 -7.131 1.035 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -10.206 -4.186 0.449 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -9.484 -4.996 1.826 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -7.889 -4.042 -0.075 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -7.537 -5.620 0.599 1.00 0.00 H new ATOM 903 N ARG A 68 -12.010 -6.972 -1.789 1.00 0.00 N ATOM 904 CA ARG A 68 -13.151 -6.874 -2.691 1.00 0.00 C ATOM 905 C ARG A 68 -14.278 -6.063 -2.060 1.00 0.00 C ATOM 906 O ARG A 68 -15.435 -6.484 -2.062 1.00 0.00 O ATOM 907 CB ARG A 68 -13.657 -8.269 -3.059 1.00 0.00 C ATOM 908 CG ARG A 68 -12.557 -9.217 -3.507 1.00 0.00 C ATOM 909 CD ARG A 68 -13.009 -10.085 -4.670 1.00 0.00 C ATOM 910 NE ARG A 68 -14.350 -10.623 -4.462 1.00 0.00 N ATOM 911 CZ ARG A 68 -14.604 -11.702 -3.730 1.00 0.00 C ATOM 912 NH1 ARG A 68 -13.612 -12.354 -3.139 1.00 0.00 N ATOM 913 NH2 ARG A 68 -15.851 -12.130 -3.587 1.00 0.00 N ATOM 0 H ARG A 68 -12.207 -7.451 -0.910 1.00 0.00 H new ATOM 0 HA ARG A 68 -12.823 -6.362 -3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -14.168 -8.700 -2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -14.395 -8.180 -3.856 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -11.678 -8.643 -3.800 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -12.260 -9.852 -2.672 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -12.992 -9.498 -5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -12.305 -10.907 -4.804 1.00 0.00 H new ATOM 0 HE ARG A 68 -15.135 -10.144 -4.903 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -12.652 -12.027 -3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -13.809 -13.182 -2.577 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -16.617 -11.631 -4.039 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -16.044 -12.959 -3.025 1.00 0.00 H new ATOM 927 N ASN A 69 -13.932 -4.899 -1.522 1.00 0.00 N ATOM 928 CA ASN A 69 -14.916 -4.029 -0.888 1.00 0.00 C ATOM 929 C ASN A 69 -14.431 -2.584 -0.872 1.00 0.00 C ATOM 930 O ASN A 69 -13.522 -2.232 -0.122 1.00 0.00 O ATOM 931 CB ASN A 69 -15.200 -4.500 0.539 1.00 0.00 C ATOM 932 CG ASN A 69 -15.902 -5.843 0.576 1.00 0.00 C ATOM 933 OD1 ASN A 69 -15.261 -6.887 0.702 1.00 0.00 O ATOM 934 ND2 ASN A 69 -17.225 -5.824 0.465 1.00 0.00 N ATOM 0 H ASN A 69 -12.979 -4.536 -1.512 1.00 0.00 H new ATOM 0 HA ASN A 69 -15.837 -4.079 -1.469 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -14.262 -4.568 1.089 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -15.815 -3.758 1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -17.751 -6.698 0.482 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -17.715 -4.936 0.362 1.00 0.00 H new ATOM 941 N PRO A 70 -15.038 -1.726 -1.705 1.00 0.00 N ATOM 942 CA PRO A 70 -14.671 -0.312 -1.789 1.00 0.00 C ATOM 943 C PRO A 70 -14.509 0.328 -0.414 1.00 0.00 C ATOM 944 O PRO A 70 -15.464 0.859 0.152 1.00 0.00 O ATOM 945 CB PRO A 70 -15.851 0.307 -2.536 1.00 0.00 C ATOM 946 CG PRO A 70 -16.367 -0.795 -3.395 1.00 0.00 C ATOM 947 CD PRO A 70 -16.134 -2.071 -2.629 1.00 0.00 C ATOM 0 HA PRO A 70 -13.710 -0.164 -2.281 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -16.615 0.663 -1.845 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -15.538 1.163 -3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -17.427 -0.658 -3.609 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -15.848 -0.816 -4.354 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -17.028 -2.384 -2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -15.857 -2.891 -3.291 1.00 0.00 H new ATOM 955 N PHE A 71 -13.292 0.272 0.117 1.00 0.00 N ATOM 956 CA PHE A 71 -13.000 0.844 1.426 1.00 0.00 C ATOM 957 C PHE A 71 -13.051 2.369 1.378 1.00 0.00 C ATOM 958 O PHE A 71 -13.795 2.996 2.133 1.00 0.00 O ATOM 959 CB PHE A 71 -11.632 0.370 1.916 1.00 0.00 C ATOM 960 CG PHE A 71 -11.660 -1.008 2.513 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.629 -2.130 1.701 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.723 -1.181 3.887 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.660 -3.399 2.247 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.753 -2.448 4.438 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.722 -3.558 3.617 1.00 0.00 C ATOM 0 H PHE A 71 -12.491 -0.164 -0.340 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.762 0.502 2.127 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -10.930 0.383 1.082 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.256 1.073 2.659 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -11.580 -2.011 0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -11.749 -0.316 4.534 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -11.636 -4.265 1.603 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -11.801 -2.570 5.510 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.746 -4.549 4.046 1.00 0.00 H new ATOM 975 N HIS A 72 -12.262 2.964 0.486 1.00 0.00 N ATOM 976 CA HIS A 72 -12.230 4.415 0.346 1.00 0.00 C ATOM 977 C HIS A 72 -13.619 5.013 0.551 1.00 0.00 C ATOM 978 O HIS A 72 -13.772 6.036 1.218 1.00 0.00 O ATOM 979 CB HIS A 72 -11.696 4.803 -1.034 1.00 0.00 C ATOM 980 CG HIS A 72 -11.848 6.259 -1.347 1.00 0.00 C ATOM 981 ND1 HIS A 72 -12.081 7.320 -0.538 1.00 0.00 N flip ATOM 982 CD2 HIS A 72 -11.766 6.767 -2.626 1.00 0.00 C flip ATOM 983 CE1 HIS A 72 -12.134 8.436 -1.336 1.00 0.00 C flip ATOM 984 NE2 HIS A 72 -11.940 8.076 -2.591 1.00 0.00 N flip ATOM 0 H HIS A 72 -11.639 2.464 -0.148 1.00 0.00 H new ATOM 0 HA HIS A 72 -11.565 4.814 1.112 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -10.641 4.535 -1.095 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.217 4.220 -1.793 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -12.196 7.295 0.475 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -11.587 6.185 -3.518 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -12.307 9.445 -0.992 1.00 0.00 H new ATOM 993 N ALA A 73 -14.626 4.369 -0.028 1.00 0.00 N ATOM 994 CA ALA A 73 -16.001 4.838 0.091 1.00 0.00 C ATOM 995 C ALA A 73 -16.831 3.893 0.953 1.00 0.00 C ATOM 996 O ALA A 73 -16.574 3.827 2.173 1.00 0.00 O ATOM 997 CB ALA A 73 -16.628 4.987 -1.287 1.00 0.00 C ATOM 998 OXT ALA A 73 -17.732 3.227 0.401 1.00 0.00 O ATOM 0 H ALA A 73 -14.516 3.521 -0.584 1.00 0.00 H new ATOM 0 HA ALA A 73 -15.986 5.813 0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -17.655 5.338 -1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -16.055 5.707 -1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.624 4.023 -1.795 1.00 0.00 H new