USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 360 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 8 THR OG1 : rot 5:sc= 0.165! USER MOD Set 1.2: A 9 SER OG : rot 37:sc= -0.95! USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.137 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.334 X(o=-0.33,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0288 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.556 K(o=-0.56,f=-3.1!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -5.06! C(o=-5.1!,f=-6.7!) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -2.84! C(o=-2.8!,f=-3.1!) USER MOD Single : B 4 GLN : amide:sc= -1.9 K(o=-1.9,f=-2.7!) USER MOD Single : B 5 HIS : no HD1:sc= -0.0247 X(o=-0.025,f=0) USER MOD Single : B 9 SER OG : rot -56:sc= 1.15 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.599 5.260 10.011 1.00 0.00 N ATOM 2 CA GLY A 1 -0.493 4.128 9.048 1.00 0.00 C ATOM 3 C GLY A 1 -0.851 4.618 7.644 1.00 0.00 C ATOM 4 O GLY A 1 -1.302 5.732 7.462 1.00 0.00 O ATOM 0 H1 GLY A 1 0.342 5.476 10.398 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.973 6.098 9.522 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.240 4.997 10.786 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.519 3.723 9.056 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.162 3.320 9.345 1.00 0.00 H new ATOM 10 N ILE A 2 -0.653 3.796 6.650 1.00 0.00 N ATOM 11 CA ILE A 2 -0.980 4.216 5.260 1.00 0.00 C ATOM 12 C ILE A 2 0.008 5.305 4.823 1.00 0.00 C ATOM 13 O ILE A 2 0.848 5.734 5.588 1.00 0.00 O ATOM 14 CB ILE A 2 -2.444 4.710 5.215 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.247 3.815 4.267 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.533 6.161 4.729 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.898 2.683 5.062 1.00 0.00 C ATOM 0 H ILE A 2 -0.279 2.852 6.741 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.887 3.380 4.567 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.850 4.663 6.225 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.011 4.401 3.757 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.594 3.404 3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.577 6.475 4.710 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.972 6.806 5.405 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.113 6.235 3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.470 2.046 4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.125 2.091 5.552 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.564 3.104 5.815 1.00 0.00 H new ATOM 29 N GLY A 3 -0.074 5.741 3.596 1.00 0.00 N ATOM 30 CA GLY A 3 0.877 6.784 3.119 1.00 0.00 C ATOM 31 C GLY A 3 2.272 6.170 3.047 1.00 0.00 C ATOM 32 O GLY A 3 2.491 5.191 2.367 1.00 0.00 O ATOM 0 H GLY A 3 -0.755 5.422 2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.574 7.153 2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.873 7.638 3.796 1.00 0.00 H new ATOM 36 N GLU A 4 3.217 6.721 3.753 1.00 0.00 N ATOM 37 CA GLU A 4 4.588 6.141 3.726 1.00 0.00 C ATOM 38 C GLU A 4 5.102 6.005 5.159 1.00 0.00 C ATOM 39 O GLU A 4 6.267 5.750 5.391 1.00 0.00 O ATOM 40 CB GLU A 4 5.522 7.049 2.924 1.00 0.00 C ATOM 41 CG GLU A 4 4.843 7.457 1.616 1.00 0.00 C ATOM 42 CD GLU A 4 4.740 8.981 1.548 1.00 0.00 C ATOM 43 OE1 GLU A 4 5.773 9.628 1.576 1.00 0.00 O ATOM 44 OE2 GLU A 4 3.627 9.477 1.471 1.00 0.00 O ATOM 0 H GLU A 4 3.102 7.544 4.345 1.00 0.00 H new ATOM 0 HA GLU A 4 4.559 5.160 3.253 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.773 7.935 3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.457 6.530 2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.413 7.082 0.766 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.850 7.012 1.555 1.00 0.00 H new ATOM 51 N GLN A 5 4.237 6.168 6.125 1.00 0.00 N ATOM 52 CA GLN A 5 4.671 6.041 7.542 1.00 0.00 C ATOM 53 C GLN A 5 5.358 4.690 7.738 1.00 0.00 C ATOM 54 O GLN A 5 6.161 4.513 8.633 1.00 0.00 O ATOM 55 CB GLN A 5 3.450 6.132 8.460 1.00 0.00 C ATOM 56 CG GLN A 5 3.440 7.493 9.158 1.00 0.00 C ATOM 57 CD GLN A 5 4.196 7.390 10.484 1.00 0.00 C ATOM 58 OE1 GLN A 5 3.597 7.390 11.541 1.00 0.00 O ATOM 59 NE2 GLN A 5 5.498 7.300 10.472 1.00 0.00 N ATOM 0 H GLN A 5 3.249 6.384 5.991 1.00 0.00 H new ATOM 0 HA GLN A 5 5.366 6.844 7.786 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.536 6.001 7.881 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.477 5.332 9.200 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.904 8.245 8.520 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.414 7.815 9.336 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.001 7.300 9.585 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.012 7.230 11.350 1.00 0.00 H new ATOM 68 N CYS A 6 5.052 3.737 6.902 1.00 0.00 N ATOM 69 CA CYS A 6 5.687 2.397 7.032 1.00 0.00 C ATOM 70 C CYS A 6 7.033 2.404 6.302 1.00 0.00 C ATOM 71 O CYS A 6 7.230 1.695 5.335 1.00 0.00 O ATOM 72 CB CYS A 6 4.773 1.339 6.412 1.00 0.00 C ATOM 73 SG CYS A 6 3.346 1.071 7.493 1.00 0.00 S ATOM 0 H CYS A 6 4.388 3.829 6.133 1.00 0.00 H new ATOM 0 HA CYS A 6 5.845 2.166 8.085 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.441 1.662 5.426 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.319 0.406 6.274 1.00 0.00 H new ATOM 78 N CYS A 7 7.961 3.203 6.755 1.00 0.00 N ATOM 79 CA CYS A 7 9.292 3.258 6.086 1.00 0.00 C ATOM 80 C CYS A 7 10.323 2.510 6.933 1.00 0.00 C ATOM 81 O CYS A 7 9.983 1.804 7.863 1.00 0.00 O ATOM 82 CB CYS A 7 9.721 4.719 5.928 1.00 0.00 C ATOM 83 SG CYS A 7 8.923 5.427 4.464 1.00 0.00 S ATOM 0 H CYS A 7 7.855 3.820 7.560 1.00 0.00 H new ATOM 0 HA CYS A 7 9.225 2.790 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.446 5.288 6.816 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.805 4.783 5.831 1.00 0.00 H new ATOM 88 N THR A 8 11.583 2.655 6.620 1.00 0.00 N ATOM 89 CA THR A 8 12.633 1.948 7.408 1.00 0.00 C ATOM 90 C THR A 8 12.193 0.505 7.653 1.00 0.00 C ATOM 91 O THR A 8 12.580 -0.117 8.622 1.00 0.00 O ATOM 92 CB THR A 8 12.830 2.657 8.751 1.00 0.00 C ATOM 93 OG1 THR A 8 11.680 2.457 9.561 1.00 0.00 O ATOM 94 CG2 THR A 8 13.035 4.154 8.515 1.00 0.00 C ATOM 0 H THR A 8 11.930 3.232 5.854 1.00 0.00 H new ATOM 0 HA THR A 8 13.572 1.956 6.855 1.00 0.00 H new ATOM 0 HB THR A 8 13.706 2.248 9.254 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.061 1.849 9.106 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.175 4.657 9.472 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.916 4.307 7.892 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.160 4.566 8.013 1.00 0.00 H new ATOM 102 N SER A 9 11.382 -0.031 6.782 1.00 0.00 N ATOM 103 CA SER A 9 10.909 -1.433 6.961 1.00 0.00 C ATOM 104 C SER A 9 9.725 -1.690 6.027 1.00 0.00 C ATOM 105 O SER A 9 9.457 -0.924 5.123 1.00 0.00 O ATOM 106 CB SER A 9 10.468 -1.642 8.410 1.00 0.00 C ATOM 107 OG SER A 9 10.198 -0.381 9.008 1.00 0.00 O ATOM 0 H SER A 9 11.026 0.443 5.952 1.00 0.00 H new ATOM 0 HA SER A 9 11.718 -2.124 6.725 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.578 -2.271 8.444 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.247 -2.162 8.967 1.00 0.00 H new ATOM 0 HG SER A 9 9.783 0.212 8.347 1.00 0.00 H new ATOM 113 N ILE A 10 9.011 -2.762 6.240 1.00 0.00 N ATOM 114 CA ILE A 10 7.843 -3.066 5.367 1.00 0.00 C ATOM 115 C ILE A 10 6.642 -3.439 6.239 1.00 0.00 C ATOM 116 O ILE A 10 6.702 -4.355 7.033 1.00 0.00 O ATOM 117 CB ILE A 10 8.185 -4.236 4.443 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.414 -3.881 3.603 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.002 -4.518 3.514 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.915 -5.131 2.878 1.00 0.00 C ATOM 0 H ILE A 10 9.187 -3.440 6.981 1.00 0.00 H new ATOM 0 HA ILE A 10 7.600 -2.190 4.766 1.00 0.00 H new ATOM 0 HB ILE A 10 8.396 -5.121 5.044 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.162 -3.105 2.880 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.200 -3.478 4.242 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.247 -5.352 2.856 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.124 -4.771 4.109 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.791 -3.633 2.914 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.790 -4.878 2.280 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.183 -5.893 3.610 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.129 -5.514 2.227 1.00 0.00 H new ATOM 132 N CYS A 11 5.552 -2.736 6.096 1.00 0.00 N ATOM 133 CA CYS A 11 4.350 -3.051 6.918 1.00 0.00 C ATOM 134 C CYS A 11 3.675 -4.311 6.376 1.00 0.00 C ATOM 135 O CYS A 11 3.418 -4.430 5.194 1.00 0.00 O ATOM 136 CB CYS A 11 3.366 -1.882 6.851 1.00 0.00 C ATOM 137 SG CYS A 11 3.645 -0.775 8.255 1.00 0.00 S ATOM 0 H CYS A 11 5.442 -1.958 5.446 1.00 0.00 H new ATOM 0 HA CYS A 11 4.653 -3.216 7.952 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.494 -1.338 5.915 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.342 -2.254 6.866 1.00 0.00 H new ATOM 142 N SER A 12 3.383 -5.254 7.229 1.00 0.00 N ATOM 143 CA SER A 12 2.721 -6.501 6.757 1.00 0.00 C ATOM 144 C SER A 12 1.536 -6.136 5.860 1.00 0.00 C ATOM 145 O SER A 12 0.591 -5.506 6.289 1.00 0.00 O ATOM 146 CB SER A 12 2.224 -7.301 7.963 1.00 0.00 C ATOM 147 OG SER A 12 3.238 -7.330 8.958 1.00 0.00 O ATOM 0 H SER A 12 3.574 -5.215 8.230 1.00 0.00 H new ATOM 0 HA SER A 12 3.433 -7.103 6.192 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.317 -6.849 8.365 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.967 -8.316 7.660 1.00 0.00 H new ATOM 0 HG SER A 12 2.922 -7.840 9.733 1.00 0.00 H new ATOM 153 N LEU A 13 1.583 -6.522 4.615 1.00 0.00 N ATOM 154 CA LEU A 13 0.463 -6.193 3.689 1.00 0.00 C ATOM 155 C LEU A 13 -0.846 -6.757 4.244 1.00 0.00 C ATOM 156 O LEU A 13 -1.870 -6.103 4.236 1.00 0.00 O ATOM 157 CB LEU A 13 0.745 -6.796 2.319 1.00 0.00 C ATOM 158 CG LEU A 13 1.651 -5.844 1.542 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.082 -6.375 1.554 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.152 -5.729 0.106 1.00 0.00 C ATOM 0 H LEU A 13 2.349 -7.051 4.199 1.00 0.00 H new ATOM 0 HA LEU A 13 0.374 -5.111 3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.223 -7.770 2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.187 -6.956 1.778 1.00 0.00 H new ATOM 0 HG LEU A 13 1.633 -4.859 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.727 -5.694 0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.434 -6.450 2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.108 -7.360 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.798 -5.050 -0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.168 -6.712 -0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.133 -5.343 0.105 1.00 0.00 H new ATOM 172 N TYR A 14 -0.821 -7.969 4.727 1.00 0.00 N ATOM 173 CA TYR A 14 -2.061 -8.581 5.284 1.00 0.00 C ATOM 174 C TYR A 14 -2.702 -7.624 6.292 1.00 0.00 C ATOM 175 O TYR A 14 -3.909 -7.501 6.363 1.00 0.00 O ATOM 176 CB TYR A 14 -1.707 -9.890 5.991 1.00 0.00 C ATOM 177 CG TYR A 14 -1.358 -10.942 4.968 1.00 0.00 C ATOM 178 CD1 TYR A 14 -2.374 -11.666 4.332 1.00 0.00 C ATOM 179 CD2 TYR A 14 -0.018 -11.199 4.659 1.00 0.00 C ATOM 180 CE1 TYR A 14 -2.049 -12.643 3.387 1.00 0.00 C ATOM 181 CE2 TYR A 14 0.307 -12.176 3.714 1.00 0.00 C ATOM 182 CZ TYR A 14 -0.709 -12.900 3.077 1.00 0.00 C ATOM 183 OH TYR A 14 -0.388 -13.865 2.145 1.00 0.00 O ATOM 0 H TYR A 14 0.007 -8.564 4.760 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.761 -8.776 4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.867 -9.734 6.667 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.547 -10.225 6.599 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.409 -11.469 4.572 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.766 -10.642 5.151 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.833 -13.200 2.896 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.342 -12.373 3.475 1.00 0.00 H new ATOM 0 HH TYR A 14 0.586 -13.915 2.048 1.00 0.00 H new ATOM 193 N GLN A 15 -1.907 -6.954 7.079 1.00 0.00 N ATOM 194 CA GLN A 15 -2.463 -6.015 8.085 1.00 0.00 C ATOM 195 C GLN A 15 -3.166 -4.855 7.378 1.00 0.00 C ATOM 196 O GLN A 15 -4.177 -4.358 7.832 1.00 0.00 O ATOM 197 CB GLN A 15 -1.315 -5.481 8.936 1.00 0.00 C ATOM 198 CG GLN A 15 -1.239 -6.270 10.243 1.00 0.00 C ATOM 199 CD GLN A 15 -2.345 -5.803 11.189 1.00 0.00 C ATOM 200 OE1 GLN A 15 -3.509 -6.066 10.959 1.00 0.00 O ATOM 201 NE2 GLN A 15 -2.031 -5.116 12.253 1.00 0.00 N ATOM 0 H GLN A 15 -0.889 -7.019 7.066 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.187 -6.531 8.716 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.374 -5.567 8.392 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.466 -4.422 9.146 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.344 -7.336 10.043 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.264 -6.128 10.709 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.054 -4.895 12.447 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.762 -4.800 12.890 1.00 0.00 H new ATOM 210 N LEU A 16 -2.639 -4.420 6.267 1.00 0.00 N ATOM 211 CA LEU A 16 -3.273 -3.292 5.528 1.00 0.00 C ATOM 212 C LEU A 16 -4.595 -3.760 4.908 1.00 0.00 C ATOM 213 O LEU A 16 -5.322 -2.987 4.319 1.00 0.00 O ATOM 214 CB LEU A 16 -2.326 -2.824 4.416 1.00 0.00 C ATOM 215 CG LEU A 16 -1.688 -1.483 4.795 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.272 -1.502 6.269 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.450 -1.247 3.924 1.00 0.00 C ATOM 0 H LEU A 16 -1.794 -4.798 5.838 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.469 -2.470 6.216 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.549 -3.571 4.251 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.875 -2.722 3.480 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.411 -0.683 4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.819 -0.546 6.532 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.150 -1.671 6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.550 -2.302 6.433 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.006 -0.294 4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.268 -2.051 4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.742 -1.228 2.874 1.00 0.00 H new ATOM 229 N GLU A 17 -4.905 -5.024 5.025 1.00 0.00 N ATOM 230 CA GLU A 17 -6.172 -5.544 4.429 1.00 0.00 C ATOM 231 C GLU A 17 -7.383 -4.857 5.066 1.00 0.00 C ATOM 232 O GLU A 17 -8.440 -4.775 4.475 1.00 0.00 O ATOM 233 CB GLU A 17 -6.265 -7.049 4.662 1.00 0.00 C ATOM 234 CG GLU A 17 -5.468 -7.778 3.580 1.00 0.00 C ATOM 235 CD GLU A 17 -5.690 -9.287 3.707 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.009 -9.899 4.514 1.00 0.00 O ATOM 237 OE2 GLU A 17 -6.536 -9.804 2.997 1.00 0.00 O ATOM 0 H GLU A 17 -4.336 -5.720 5.507 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.168 -5.335 3.359 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.875 -7.301 5.648 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.307 -7.368 4.640 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.779 -7.436 2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.407 -7.547 3.678 1.00 0.00 H new ATOM 244 N ASN A 18 -7.243 -4.370 6.267 1.00 0.00 N ATOM 245 CA ASN A 18 -8.395 -3.696 6.933 1.00 0.00 C ATOM 246 C ASN A 18 -8.807 -2.457 6.134 1.00 0.00 C ATOM 247 O ASN A 18 -9.935 -2.011 6.199 1.00 0.00 O ATOM 248 CB ASN A 18 -7.991 -3.275 8.342 1.00 0.00 C ATOM 249 CG ASN A 18 -8.480 -4.317 9.350 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.569 -4.203 9.878 1.00 0.00 O ATOM 251 ND2 ASN A 18 -7.718 -5.335 9.643 1.00 0.00 N ATOM 0 H ASN A 18 -6.384 -4.409 6.816 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.235 -4.389 6.982 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.908 -3.174 8.405 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.417 -2.299 8.577 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.036 -6.034 10.314 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.804 -5.432 9.201 1.00 0.00 H new ATOM 258 N TYR A 19 -7.899 -1.891 5.391 1.00 0.00 N ATOM 259 CA TYR A 19 -8.232 -0.672 4.599 1.00 0.00 C ATOM 260 C TYR A 19 -9.012 -1.049 3.336 1.00 0.00 C ATOM 261 O TYR A 19 -9.649 -0.213 2.726 1.00 0.00 O ATOM 262 CB TYR A 19 -6.939 0.041 4.205 1.00 0.00 C ATOM 263 CG TYR A 19 -6.331 0.681 5.428 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.962 1.774 6.033 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.138 0.179 5.960 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.401 2.365 7.170 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.576 0.769 7.097 1.00 0.00 C ATOM 268 CZ TYR A 19 -5.207 1.862 7.702 1.00 0.00 C ATOM 269 OH TYR A 19 -4.653 2.444 8.824 1.00 0.00 O ATOM 0 H TYR A 19 -6.938 -2.219 5.297 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.851 -0.013 5.208 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.238 -0.669 3.765 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.144 0.798 3.448 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.882 2.161 5.622 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.651 -0.664 5.493 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.888 3.208 7.637 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.656 0.381 7.508 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.827 1.974 9.063 1.00 0.00 H new ATOM 279 N CYS A 20 -8.969 -2.292 2.935 1.00 0.00 N ATOM 280 CA CYS A 20 -9.713 -2.703 1.708 1.00 0.00 C ATOM 281 C CYS A 20 -11.099 -2.050 1.722 1.00 0.00 C ATOM 282 O CYS A 20 -11.558 -1.558 2.732 1.00 0.00 O ATOM 283 CB CYS A 20 -9.815 -4.245 1.663 1.00 0.00 C ATOM 284 SG CYS A 20 -11.389 -4.803 0.944 1.00 0.00 S ATOM 0 H CYS A 20 -8.453 -3.038 3.402 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.186 -2.373 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.987 -4.646 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.716 -4.644 2.672 1.00 0.00 H new ATOM 289 N ASN A 21 -11.760 -2.045 0.602 1.00 0.00 N ATOM 290 CA ASN A 21 -13.113 -1.426 0.536 1.00 0.00 C ATOM 291 C ASN A 21 -14.049 -2.143 1.509 1.00 0.00 C ATOM 292 O ASN A 21 -14.109 -1.730 2.656 1.00 0.00 O ATOM 293 CB ASN A 21 -13.665 -1.549 -0.885 1.00 0.00 C ATOM 294 CG ASN A 21 -13.590 -0.194 -1.579 1.00 0.00 C ATOM 295 OD1 ASN A 21 -13.611 0.837 -0.937 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.500 -0.157 -2.875 1.00 0.00 N ATOM 0 H ASN A 21 -11.422 -2.444 -0.274 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.042 -0.373 0.807 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.094 -2.289 -1.446 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.697 -1.898 -0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.447 0.740 -3.357 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.483 -1.025 -3.410 1.00 0.00 H new TER 303 ASN A 21 ATOM 304 N GLU B 1 9.688 -7.368 -4.989 1.00 0.00 N ATOM 305 CA GLU B 1 9.672 -8.819 -4.651 1.00 0.00 C ATOM 306 C GLU B 1 10.713 -9.098 -3.562 1.00 0.00 C ATOM 307 O GLU B 1 10.395 -9.590 -2.498 1.00 0.00 O ATOM 308 CB GLU B 1 10.001 -9.639 -5.901 1.00 0.00 C ATOM 309 CG GLU B 1 8.700 -10.101 -6.564 1.00 0.00 C ATOM 310 CD GLU B 1 8.760 -9.812 -8.065 1.00 0.00 C ATOM 311 OE1 GLU B 1 8.354 -8.730 -8.457 1.00 0.00 O ATOM 312 OE2 GLU B 1 9.211 -10.678 -8.798 1.00 0.00 O ATOM 0 H1 GLU B 1 8.982 -7.176 -5.728 1.00 0.00 H new ATOM 0 H2 GLU B 1 9.461 -6.811 -4.140 1.00 0.00 H new ATOM 0 H3 GLU B 1 10.632 -7.102 -5.335 1.00 0.00 H new ATOM 0 HA GLU B 1 8.683 -9.099 -4.288 1.00 0.00 H new ATOM 0 HB2 GLU B 1 10.585 -9.039 -6.599 1.00 0.00 H new ATOM 0 HB3 GLU B 1 10.612 -10.501 -5.633 1.00 0.00 H new ATOM 0 HG2 GLU B 1 8.552 -11.167 -6.394 1.00 0.00 H new ATOM 0 HG3 GLU B 1 7.849 -9.586 -6.118 1.00 0.00 H new ATOM 321 N VAL B 2 11.954 -8.784 -3.820 1.00 0.00 N ATOM 322 CA VAL B 2 13.014 -9.028 -2.799 1.00 0.00 C ATOM 323 C VAL B 2 12.831 -8.062 -1.630 1.00 0.00 C ATOM 324 O VAL B 2 13.421 -8.222 -0.580 1.00 0.00 O ATOM 325 CB VAL B 2 14.389 -8.808 -3.431 1.00 0.00 C ATOM 326 CG1 VAL B 2 15.460 -8.813 -2.337 1.00 0.00 C ATOM 327 CG2 VAL B 2 14.674 -9.931 -4.429 1.00 0.00 C ATOM 0 H VAL B 2 12.280 -8.369 -4.693 1.00 0.00 H new ATOM 0 HA VAL B 2 12.939 -10.053 -2.436 1.00 0.00 H new ATOM 0 HB VAL B 2 14.403 -7.849 -3.948 1.00 0.00 H new ATOM 0 HG11 VAL B 2 16.440 -8.656 -2.787 1.00 0.00 H new ATOM 0 HG12 VAL B 2 15.256 -8.014 -1.624 1.00 0.00 H new ATOM 0 HG13 VAL B 2 15.447 -9.772 -1.820 1.00 0.00 H new ATOM 0 HG21 VAL B 2 15.654 -9.776 -4.881 1.00 0.00 H new ATOM 0 HG22 VAL B 2 14.661 -10.890 -3.911 1.00 0.00 H new ATOM 0 HG23 VAL B 2 13.911 -9.928 -5.207 1.00 0.00 H new ATOM 337 N ASN B 3 12.017 -7.063 -1.806 1.00 0.00 N ATOM 338 CA ASN B 3 11.788 -6.079 -0.709 1.00 0.00 C ATOM 339 C ASN B 3 10.869 -4.963 -1.207 1.00 0.00 C ATOM 340 O ASN B 3 11.214 -4.214 -2.100 1.00 0.00 O ATOM 341 CB ASN B 3 13.125 -5.474 -0.273 1.00 0.00 C ATOM 342 CG ASN B 3 13.746 -4.708 -1.442 1.00 0.00 C ATOM 343 OD1 ASN B 3 13.428 -3.556 -1.666 1.00 0.00 O ATOM 344 ND2 ASN B 3 14.624 -5.301 -2.203 1.00 0.00 N ATOM 0 H ASN B 3 11.497 -6.882 -2.665 1.00 0.00 H new ATOM 0 HA ASN B 3 11.324 -6.586 0.137 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.974 -4.805 0.574 1.00 0.00 H new ATOM 0 HB3 ASN B 3 13.801 -6.262 0.059 1.00 0.00 H new ATOM 0 HD21 ASN B 3 15.043 -4.798 -2.985 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.891 -6.267 -2.016 1.00 0.00 H new ATOM 351 N GLN B 4 9.702 -4.843 -0.637 1.00 0.00 N ATOM 352 CA GLN B 4 8.765 -3.774 -1.079 1.00 0.00 C ATOM 353 C GLN B 4 8.663 -2.711 0.016 1.00 0.00 C ATOM 354 O GLN B 4 7.753 -2.721 0.823 1.00 0.00 O ATOM 355 CB GLN B 4 7.383 -4.377 -1.336 1.00 0.00 C ATOM 356 CG GLN B 4 6.990 -4.146 -2.796 1.00 0.00 C ATOM 357 CD GLN B 4 5.471 -4.257 -2.940 1.00 0.00 C ATOM 358 OE1 GLN B 4 4.890 -3.679 -3.836 1.00 0.00 O ATOM 359 NE2 GLN B 4 4.800 -4.984 -2.089 1.00 0.00 N ATOM 0 H GLN B 4 9.357 -5.439 0.116 1.00 0.00 H new ATOM 0 HA GLN B 4 9.136 -3.320 -1.998 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.393 -5.444 -1.115 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.647 -3.922 -0.674 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.326 -3.162 -3.123 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.481 -4.879 -3.436 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.288 -5.469 -1.337 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.787 -5.067 -2.176 1.00 0.00 H new ATOM 368 N HIS B 5 9.594 -1.798 0.057 1.00 0.00 N ATOM 369 CA HIS B 5 9.557 -0.739 1.103 1.00 0.00 C ATOM 370 C HIS B 5 8.449 0.267 0.783 1.00 0.00 C ATOM 371 O HIS B 5 7.994 0.371 -0.339 1.00 0.00 O ATOM 372 CB HIS B 5 10.906 -0.020 1.149 1.00 0.00 C ATOM 373 CG HIS B 5 11.904 -0.877 1.879 1.00 0.00 C ATOM 374 ND1 HIS B 5 12.594 -0.423 2.992 1.00 0.00 N ATOM 375 CD2 HIS B 5 12.337 -2.163 1.668 1.00 0.00 C ATOM 376 CE1 HIS B 5 13.398 -1.420 3.405 1.00 0.00 C ATOM 377 NE2 HIS B 5 13.281 -2.504 2.633 1.00 0.00 N ATOM 0 H HIS B 5 10.380 -1.740 -0.590 1.00 0.00 H new ATOM 0 HA HIS B 5 9.356 -1.196 2.072 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.256 0.184 0.137 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.801 0.942 1.650 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.997 -2.811 0.874 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.058 -1.352 4.257 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.776 -3.390 2.730 1.00 0.00 H new ATOM 385 N LEU B 6 8.010 1.004 1.766 1.00 0.00 N ATOM 386 CA LEU B 6 6.928 2.003 1.533 1.00 0.00 C ATOM 387 C LEU B 6 7.462 3.404 1.833 1.00 0.00 C ATOM 388 O LEU B 6 7.077 4.033 2.799 1.00 0.00 O ATOM 389 CB LEU B 6 5.745 1.701 2.460 1.00 0.00 C ATOM 390 CG LEU B 6 5.389 0.212 2.385 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.361 -0.239 0.922 1.00 0.00 C ATOM 392 CD2 LEU B 6 6.431 -0.603 3.152 1.00 0.00 C ATOM 0 H LEU B 6 8.355 0.957 2.725 1.00 0.00 H new ATOM 0 HA LEU B 6 6.599 1.950 0.495 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.997 1.972 3.485 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.884 2.304 2.173 1.00 0.00 H new ATOM 0 HG LEU B 6 4.406 0.054 2.829 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.108 -1.298 0.873 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.614 0.339 0.377 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.341 -0.079 0.473 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.177 -1.662 3.098 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.415 -0.443 2.711 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.445 -0.286 4.195 1.00 0.00 H new ATOM 404 N CYS B 7 8.346 3.900 1.011 1.00 0.00 N ATOM 405 CA CYS B 7 8.901 5.260 1.252 1.00 0.00 C ATOM 406 C CYS B 7 8.923 6.040 -0.064 1.00 0.00 C ATOM 407 O CYS B 7 9.805 5.871 -0.881 1.00 0.00 O ATOM 408 CB CYS B 7 10.324 5.140 1.799 1.00 0.00 C ATOM 409 SG CYS B 7 10.461 6.090 3.334 1.00 0.00 S ATOM 0 H CYS B 7 8.707 3.423 0.185 1.00 0.00 H new ATOM 0 HA CYS B 7 8.278 5.785 1.976 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.567 4.094 1.983 1.00 0.00 H new ATOM 0 HB3 CYS B 7 11.040 5.509 1.065 1.00 0.00 H new ATOM 414 N GLY B 8 7.959 6.895 -0.274 1.00 0.00 N ATOM 415 CA GLY B 8 7.926 7.685 -1.537 1.00 0.00 C ATOM 416 C GLY B 8 6.617 7.409 -2.280 1.00 0.00 C ATOM 417 O GLY B 8 6.615 6.921 -3.393 1.00 0.00 O ATOM 0 H GLY B 8 7.194 7.080 0.374 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.013 8.749 -1.315 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.776 7.420 -2.166 1.00 0.00 H new ATOM 421 N SER B 9 5.505 7.721 -1.673 1.00 0.00 N ATOM 422 CA SER B 9 4.194 7.481 -2.342 1.00 0.00 C ATOM 423 C SER B 9 4.207 6.111 -3.022 1.00 0.00 C ATOM 424 O SER B 9 3.547 5.898 -4.020 1.00 0.00 O ATOM 425 CB SER B 9 3.951 8.566 -3.390 1.00 0.00 C ATOM 426 OG SER B 9 2.831 8.207 -4.187 1.00 0.00 O ATOM 0 H SER B 9 5.447 8.132 -0.741 1.00 0.00 H new ATOM 0 HA SER B 9 3.398 7.508 -1.597 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.773 9.525 -2.903 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.834 8.686 -4.017 1.00 0.00 H new ATOM 0 HG SER B 9 2.983 7.326 -4.587 1.00 0.00 H new ATOM 432 N GLU B 10 4.955 5.182 -2.495 1.00 0.00 N ATOM 433 CA GLU B 10 5.009 3.832 -3.119 1.00 0.00 C ATOM 434 C GLU B 10 4.199 2.842 -2.275 1.00 0.00 C ATOM 435 O GLU B 10 4.139 1.666 -2.572 1.00 0.00 O ATOM 436 CB GLU B 10 6.465 3.367 -3.198 1.00 0.00 C ATOM 437 CG GLU B 10 7.176 4.109 -4.332 1.00 0.00 C ATOM 438 CD GLU B 10 7.078 3.290 -5.621 1.00 0.00 C ATOM 439 OE1 GLU B 10 6.315 2.337 -5.637 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.766 3.628 -6.569 1.00 0.00 O ATOM 0 H GLU B 10 5.530 5.299 -1.661 1.00 0.00 H new ATOM 0 HA GLU B 10 4.587 3.879 -4.123 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.971 3.557 -2.251 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.506 2.292 -3.371 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.725 5.090 -4.477 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.222 4.274 -4.073 1.00 0.00 H new ATOM 447 N LEU B 11 3.577 3.307 -1.225 1.00 0.00 N ATOM 448 CA LEU B 11 2.775 2.388 -0.367 1.00 0.00 C ATOM 449 C LEU B 11 1.482 2.001 -1.086 1.00 0.00 C ATOM 450 O LEU B 11 0.916 0.957 -0.835 1.00 0.00 O ATOM 451 CB LEU B 11 2.421 3.086 0.946 1.00 0.00 C ATOM 452 CG LEU B 11 1.523 2.173 1.783 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.379 1.132 2.504 1.00 0.00 C ATOM 454 CD2 LEU B 11 0.766 3.011 2.816 1.00 0.00 C ATOM 0 H LEU B 11 3.589 4.282 -0.925 1.00 0.00 H new ATOM 0 HA LEU B 11 3.364 1.493 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.329 3.327 1.499 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.912 4.028 0.744 1.00 0.00 H new ATOM 0 HG LEU B 11 0.812 1.668 1.129 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.737 0.483 3.100 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.919 0.534 1.770 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.092 1.636 3.157 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.126 2.361 3.413 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.479 3.516 3.468 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.153 3.753 2.304 1.00 0.00 H new ATOM 466 N VAL B 12 1.007 2.830 -1.973 1.00 0.00 N ATOM 467 CA VAL B 12 -0.250 2.498 -2.697 1.00 0.00 C ATOM 468 C VAL B 12 -0.136 1.074 -3.234 1.00 0.00 C ATOM 469 O VAL B 12 -1.069 0.296 -3.190 1.00 0.00 O ATOM 470 CB VAL B 12 -0.457 3.510 -3.841 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.019 2.928 -5.190 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.936 3.891 -3.916 1.00 0.00 C ATOM 0 H VAL B 12 1.434 3.721 -2.227 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.111 2.557 -2.031 1.00 0.00 H new ATOM 0 HB VAL B 12 0.154 4.388 -3.633 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.179 3.668 -5.974 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.038 2.667 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.605 2.035 -5.409 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.087 4.607 -4.724 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.532 2.999 -4.106 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.245 4.340 -2.972 1.00 0.00 H new ATOM 482 N GLU B 13 1.016 0.737 -3.730 1.00 0.00 N ATOM 483 CA GLU B 13 1.225 -0.637 -4.268 1.00 0.00 C ATOM 484 C GLU B 13 0.954 -1.650 -3.159 1.00 0.00 C ATOM 485 O GLU B 13 0.296 -2.651 -3.361 1.00 0.00 O ATOM 486 CB GLU B 13 2.671 -0.778 -4.746 1.00 0.00 C ATOM 487 CG GLU B 13 2.799 -2.018 -5.631 1.00 0.00 C ATOM 488 CD GLU B 13 3.041 -1.589 -7.080 1.00 0.00 C ATOM 489 OE1 GLU B 13 3.713 -0.590 -7.277 1.00 0.00 O ATOM 490 OE2 GLU B 13 2.551 -2.268 -7.968 1.00 0.00 O ATOM 0 H GLU B 13 1.827 1.353 -3.788 1.00 0.00 H new ATOM 0 HA GLU B 13 0.548 -0.816 -5.104 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.969 0.111 -5.302 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.341 -0.858 -3.890 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.622 -2.642 -5.283 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.892 -2.620 -5.565 1.00 0.00 H new ATOM 497 N ALA B 14 1.453 -1.392 -1.981 1.00 0.00 N ATOM 498 CA ALA B 14 1.220 -2.334 -0.851 1.00 0.00 C ATOM 499 C ALA B 14 -0.286 -2.458 -0.611 1.00 0.00 C ATOM 500 O ALA B 14 -0.805 -3.529 -0.373 1.00 0.00 O ATOM 501 CB ALA B 14 1.897 -1.797 0.412 1.00 0.00 C ATOM 0 H ALA B 14 2.012 -0.570 -1.753 1.00 0.00 H new ATOM 0 HA ALA B 14 1.638 -3.311 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.726 -2.487 1.238 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.968 -1.699 0.237 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.480 -0.822 0.662 1.00 0.00 H new ATOM 507 N LEU B 15 -0.987 -1.362 -0.670 1.00 0.00 N ATOM 508 CA LEU B 15 -2.456 -1.397 -0.445 1.00 0.00 C ATOM 509 C LEU B 15 -3.145 -2.154 -1.584 1.00 0.00 C ATOM 510 O LEU B 15 -4.246 -2.646 -1.432 1.00 0.00 O ATOM 511 CB LEU B 15 -2.981 0.035 -0.379 1.00 0.00 C ATOM 512 CG LEU B 15 -2.761 0.580 1.026 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.513 2.087 0.958 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.005 0.302 1.873 1.00 0.00 C ATOM 0 H LEU B 15 -0.602 -0.438 -0.866 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.670 -1.911 0.492 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.466 0.659 -1.110 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.041 0.059 -0.630 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.895 0.094 1.476 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.356 2.476 1.964 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.629 2.283 0.351 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.377 2.578 0.510 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.853 0.690 2.880 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.869 0.791 1.422 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.180 -0.773 1.921 1.00 0.00 H new ATOM 526 N GLU B 16 -2.514 -2.256 -2.722 1.00 0.00 N ATOM 527 CA GLU B 16 -3.147 -2.987 -3.855 1.00 0.00 C ATOM 528 C GLU B 16 -3.366 -4.448 -3.457 1.00 0.00 C ATOM 529 O GLU B 16 -4.289 -5.094 -3.913 1.00 0.00 O ATOM 530 CB GLU B 16 -2.241 -2.920 -5.084 1.00 0.00 C ATOM 531 CG GLU B 16 -2.445 -1.580 -5.793 1.00 0.00 C ATOM 532 CD GLU B 16 -2.003 -1.699 -7.253 1.00 0.00 C ATOM 533 OE1 GLU B 16 -1.201 -2.573 -7.539 1.00 0.00 O ATOM 534 OE2 GLU B 16 -2.475 -0.915 -8.060 1.00 0.00 O ATOM 0 H GLU B 16 -1.591 -1.866 -2.915 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.106 -2.526 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.198 -3.032 -4.787 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.469 -3.742 -5.763 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.494 -1.287 -5.743 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.871 -0.801 -5.291 1.00 0.00 H new ATOM 541 N LEU B 17 -2.529 -4.971 -2.604 1.00 0.00 N ATOM 542 CA LEU B 17 -2.694 -6.386 -2.170 1.00 0.00 C ATOM 543 C LEU B 17 -3.812 -6.465 -1.131 1.00 0.00 C ATOM 544 O LEU B 17 -4.416 -7.500 -0.930 1.00 0.00 O ATOM 545 CB LEU B 17 -1.388 -6.887 -1.552 1.00 0.00 C ATOM 546 CG LEU B 17 -1.520 -8.371 -1.208 1.00 0.00 C ATOM 547 CD1 LEU B 17 -0.830 -9.208 -2.287 1.00 0.00 C ATOM 548 CD2 LEU B 17 -0.860 -8.640 0.148 1.00 0.00 C ATOM 0 H LEU B 17 -1.738 -4.479 -2.189 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.947 -7.006 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.563 -6.737 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.155 -6.314 -0.654 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.575 -8.641 -1.159 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.924 -10.266 -2.042 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.299 -9.016 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.225 -8.939 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.953 -9.698 0.395 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.195 -8.371 0.099 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.351 -8.043 0.917 1.00 0.00 H new ATOM 560 N VAL B 18 -4.092 -5.376 -0.467 1.00 0.00 N ATOM 561 CA VAL B 18 -5.173 -5.384 0.559 1.00 0.00 C ATOM 562 C VAL B 18 -6.418 -6.050 -0.023 1.00 0.00 C ATOM 563 O VAL B 18 -6.784 -7.145 0.356 1.00 0.00 O ATOM 564 CB VAL B 18 -5.494 -3.943 0.969 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.845 -3.893 1.688 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.401 -3.441 1.907 1.00 0.00 C ATOM 0 H VAL B 18 -3.618 -4.481 -0.591 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.845 -5.942 1.436 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.542 -3.314 0.080 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.066 -2.865 1.976 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.626 -4.259 1.021 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.806 -4.519 2.579 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.620 -2.416 2.205 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.362 -4.076 2.792 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.439 -3.473 1.395 1.00 0.00 H new ATOM 576 N CYS B 19 -7.070 -5.403 -0.949 1.00 0.00 N ATOM 577 CA CYS B 19 -8.283 -6.002 -1.558 1.00 0.00 C ATOM 578 C CYS B 19 -8.006 -6.254 -3.040 1.00 0.00 C ATOM 579 O CYS B 19 -8.538 -7.169 -3.634 1.00 0.00 O ATOM 580 CB CYS B 19 -9.467 -5.046 -1.394 1.00 0.00 C ATOM 581 SG CYS B 19 -10.850 -5.939 -0.639 1.00 0.00 S ATOM 0 H CYS B 19 -6.812 -4.484 -1.309 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.528 -6.943 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.182 -4.198 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.763 -4.644 -2.363 1.00 0.00 H new ATOM 586 N GLY B 20 -7.155 -5.455 -3.629 1.00 0.00 N ATOM 587 CA GLY B 20 -6.811 -5.644 -5.068 1.00 0.00 C ATOM 588 C GLY B 20 -8.047 -5.430 -5.940 1.00 0.00 C ATOM 589 O GLY B 20 -8.275 -4.355 -6.459 1.00 0.00 O ATOM 0 H GLY B 20 -6.681 -4.676 -3.172 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.028 -4.943 -5.357 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.415 -6.647 -5.226 1.00 0.00 H new ATOM 593 N GLU B 21 -8.839 -6.448 -6.114 1.00 0.00 N ATOM 594 CA GLU B 21 -10.054 -6.311 -6.963 1.00 0.00 C ATOM 595 C GLU B 21 -10.960 -5.220 -6.390 1.00 0.00 C ATOM 596 O GLU B 21 -11.123 -4.167 -6.974 1.00 0.00 O ATOM 597 CB GLU B 21 -10.809 -7.640 -6.986 1.00 0.00 C ATOM 598 CG GLU B 21 -10.445 -8.409 -8.257 1.00 0.00 C ATOM 599 CD GLU B 21 -11.699 -9.075 -8.826 1.00 0.00 C ATOM 600 OE1 GLU B 21 -12.746 -8.942 -8.213 1.00 0.00 O ATOM 601 OE2 GLU B 21 -11.592 -9.707 -9.863 1.00 0.00 O ATOM 0 H GLU B 21 -8.698 -7.371 -5.704 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.760 -6.040 -7.977 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.555 -8.230 -6.105 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.884 -7.461 -6.951 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -10.014 -7.732 -8.994 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.689 -9.162 -8.035 1.00 0.00 H new ATOM 608 N ARG B 22 -11.552 -5.461 -5.255 1.00 0.00 N ATOM 609 CA ARG B 22 -12.448 -4.435 -4.652 1.00 0.00 C ATOM 610 C ARG B 22 -11.703 -3.101 -4.542 1.00 0.00 C ATOM 611 O ARG B 22 -12.273 -2.046 -4.736 1.00 0.00 O ATOM 612 CB ARG B 22 -12.882 -4.894 -3.259 1.00 0.00 C ATOM 613 CG ARG B 22 -13.515 -6.284 -3.351 1.00 0.00 C ATOM 614 CD ARG B 22 -14.687 -6.377 -2.372 1.00 0.00 C ATOM 615 NE ARG B 22 -14.172 -6.715 -1.016 1.00 0.00 N ATOM 616 CZ ARG B 22 -14.930 -6.551 0.037 1.00 0.00 C ATOM 617 NH1 ARG B 22 -16.141 -6.081 -0.093 1.00 0.00 N ATOM 618 NH2 ARG B 22 -14.472 -6.854 1.220 1.00 0.00 N ATOM 0 H ARG B 22 -11.455 -6.323 -4.718 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.327 -4.306 -5.284 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.023 -4.918 -2.589 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.595 -4.186 -2.837 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -13.861 -6.471 -4.368 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.773 -7.049 -3.121 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -15.227 -5.431 -2.343 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.394 -7.137 -2.705 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.224 -7.076 -0.908 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -16.498 -5.841 -1.018 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.730 -5.954 0.730 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -13.525 -7.218 1.322 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -15.061 -6.727 2.043 1.00 0.00 H new ATOM 632 N GLY B 23 -10.434 -3.137 -4.232 1.00 0.00 N ATOM 633 CA GLY B 23 -9.661 -1.865 -4.109 1.00 0.00 C ATOM 634 C GLY B 23 -9.628 -1.433 -2.643 1.00 0.00 C ATOM 635 O GLY B 23 -10.015 -2.171 -1.761 1.00 0.00 O ATOM 0 H GLY B 23 -9.900 -3.989 -4.059 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.646 -2.005 -4.482 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.120 -1.087 -4.719 1.00 0.00 H new ATOM 639 N PHE B 24 -9.170 -0.240 -2.376 1.00 0.00 N ATOM 640 CA PHE B 24 -9.117 0.239 -0.964 1.00 0.00 C ATOM 641 C PHE B 24 -9.409 1.737 -0.918 1.00 0.00 C ATOM 642 O PHE B 24 -9.629 2.372 -1.930 1.00 0.00 O ATOM 643 CB PHE B 24 -7.724 -0.010 -0.380 1.00 0.00 C ATOM 644 CG PHE B 24 -6.683 0.175 -1.458 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.563 -0.766 -2.487 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.838 1.291 -1.428 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.600 -0.592 -3.485 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.874 1.464 -2.426 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.755 0.523 -3.455 1.00 0.00 C ATOM 0 H PHE B 24 -8.831 0.423 -3.073 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.862 -0.303 -0.381 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.535 0.678 0.444 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.665 -1.019 0.028 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.215 -1.627 -2.510 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.931 2.018 -0.635 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.508 -1.318 -4.279 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.221 2.324 -2.403 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.011 0.657 -4.226 1.00 0.00 H new ATOM 659 N PHE B 25 -9.396 2.307 0.254 1.00 0.00 N ATOM 660 CA PHE B 25 -9.653 3.768 0.380 1.00 0.00 C ATOM 661 C PHE B 25 -8.310 4.487 0.502 1.00 0.00 C ATOM 662 O PHE B 25 -7.978 5.029 1.537 1.00 0.00 O ATOM 663 CB PHE B 25 -10.488 4.042 1.635 1.00 0.00 C ATOM 664 CG PHE B 25 -11.737 3.192 1.617 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.796 3.520 0.761 1.00 0.00 C ATOM 666 CD2 PHE B 25 -11.837 2.081 2.462 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.955 2.735 0.751 1.00 0.00 C ATOM 668 CE2 PHE B 25 -12.997 1.296 2.451 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.056 1.623 1.595 1.00 0.00 C ATOM 0 H PHE B 25 -9.218 1.822 1.133 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.197 4.125 -0.495 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.902 3.823 2.527 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.756 5.097 1.681 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.718 4.378 0.109 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.020 1.829 3.122 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.772 2.988 0.091 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.075 0.438 3.103 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.950 1.017 1.586 1.00 0.00 H new ATOM 679 N TYR B 26 -7.523 4.480 -0.540 1.00 0.00 N ATOM 680 CA TYR B 26 -6.195 5.146 -0.463 1.00 0.00 C ATOM 681 C TYR B 26 -6.367 6.639 -0.183 1.00 0.00 C ATOM 682 O TYR B 26 -6.531 7.439 -1.082 1.00 0.00 O ATOM 683 CB TYR B 26 -5.430 4.952 -1.773 1.00 0.00 C ATOM 684 CG TYR B 26 -3.955 5.120 -1.509 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.369 4.521 -0.389 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.176 5.887 -2.380 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.004 4.684 -0.140 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.810 6.054 -2.132 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.223 5.453 -1.012 1.00 0.00 C ATOM 690 OH TYR B 26 0.125 5.619 -0.767 1.00 0.00 O ATOM 0 H TYR B 26 -7.742 4.044 -1.436 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.628 4.695 0.351 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.629 3.961 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.765 5.677 -2.515 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.973 3.931 0.285 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.629 6.350 -3.244 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.552 4.218 0.723 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.208 6.647 -2.805 1.00 0.00 H new ATOM 0 HH TYR B 26 0.518 6.179 -1.468 1.00 0.00 H new ATOM 700 N GLU B 27 -6.310 7.013 1.064 1.00 0.00 N ATOM 701 CA GLU B 27 -6.448 8.448 1.428 1.00 0.00 C ATOM 702 C GLU B 27 -5.356 8.790 2.443 1.00 0.00 C ATOM 703 O GLU B 27 -5.643 9.164 3.563 1.00 0.00 O ATOM 704 CB GLU B 27 -7.826 8.692 2.047 1.00 0.00 C ATOM 705 CG GLU B 27 -8.883 7.927 1.250 1.00 0.00 C ATOM 706 CD GLU B 27 -10.244 8.607 1.415 1.00 0.00 C ATOM 707 OE1 GLU B 27 -10.565 8.984 2.529 1.00 0.00 O ATOM 708 OE2 GLU B 27 -10.943 8.736 0.424 1.00 0.00 O ATOM 0 H GLU B 27 -6.173 6.380 1.852 1.00 0.00 H new ATOM 0 HA GLU B 27 -6.347 9.075 0.542 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -7.833 8.366 3.087 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -8.054 9.758 2.045 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -8.606 7.896 0.196 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -8.937 6.895 1.596 1.00 0.00 H new ATOM 715 N PRO B 28 -4.130 8.627 2.015 1.00 0.00 N ATOM 716 CA PRO B 28 -2.935 8.882 2.848 1.00 0.00 C ATOM 717 C PRO B 28 -2.958 10.315 3.385 1.00 0.00 C ATOM 718 O PRO B 28 -2.637 11.255 2.687 1.00 0.00 O ATOM 719 CB PRO B 28 -1.727 8.666 1.932 1.00 0.00 C ATOM 720 CG PRO B 28 -2.260 8.230 0.554 1.00 0.00 C ATOM 721 CD PRO B 28 -3.790 8.177 0.645 1.00 0.00 C ATOM 0 HA PRO B 28 -2.899 8.218 3.712 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -1.144 9.583 1.845 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -1.065 7.905 2.345 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -1.946 8.933 -0.218 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -1.859 7.255 0.279 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -4.249 8.823 -0.104 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.158 7.167 0.463 1.00 0.00 H new ATOM 729 N LYS B 29 -3.340 10.484 4.621 1.00 0.00 N ATOM 730 CA LYS B 29 -3.389 11.854 5.205 1.00 0.00 C ATOM 731 C LYS B 29 -1.965 12.337 5.501 1.00 0.00 C ATOM 732 O LYS B 29 -1.036 11.738 4.984 1.00 0.00 O ATOM 733 CB LYS B 29 -4.217 11.830 6.498 1.00 0.00 C ATOM 734 CG LYS B 29 -3.365 11.324 7.668 1.00 0.00 C ATOM 735 CD LYS B 29 -2.802 9.939 7.338 1.00 0.00 C ATOM 736 CE LYS B 29 -1.996 9.421 8.530 1.00 0.00 C ATOM 737 NZ LYS B 29 -0.543 9.629 8.275 1.00 0.00 N ATOM 0 H LYS B 29 -3.620 9.733 5.252 1.00 0.00 H new ATOM 0 HA LYS B 29 -3.855 12.538 4.496 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -4.590 12.830 6.717 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -5.087 11.187 6.368 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -2.550 12.021 7.864 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -3.968 11.275 8.575 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -3.614 9.250 7.107 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -2.169 9.993 6.453 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -2.295 9.943 9.439 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -2.200 8.362 8.688 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 0.006 9.277 9.085 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -0.264 9.112 7.417 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -0.355 10.644 8.144 1.00 0.00 H new TER 751 LYS B 29