USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 332 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 18 CYS SG : rot 149:sc= -0.211 USER MOD Set 1.2: A 37 CYS SG : rot -84:sc= 1.14 USER MOD Set 2.1: A 4 CYS SG : rot 180:sc= -0.919 USER MOD Set 2.2: A 11 CYS SG : rot -54:sc= 0.951 USER MOD Set 2.3: A 30 CYS SG : rot 162:sc= 1.45 USER MOD Set 2.4: A 36 CYS SG : rot -178:sc= -1.09 USER MOD Single : A 1 TYR N :NH3+ -165:sc= 0.717 (180deg=0.649) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0115) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.062) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc=-0.00405 (180deg=-0.0354) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -106:sc= 0.734 (180deg=0.0183) USER MOD Single : A 28 MET CE :methyl 159:sc= -0.86 (180deg=-2.08!) USER MOD Single : A 35 LYS NZ :NH3+ 154:sc= -3.19! (180deg=-4.76!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.690 -4.913 -4.146 1.00 0.00 N ATOM 2 CA TYR A 1 -8.230 -5.104 -4.049 1.00 0.00 C ATOM 3 C TYR A 1 -7.556 -5.468 -5.381 1.00 0.00 C ATOM 4 O TYR A 1 -6.325 -5.517 -5.425 1.00 0.00 O ATOM 5 CB TYR A 1 -7.862 -6.159 -2.998 1.00 0.00 C ATOM 6 CG TYR A 1 -8.447 -7.521 -3.303 1.00 0.00 C ATOM 7 CD1 TYR A 1 -7.852 -8.334 -4.287 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.610 -7.954 -2.640 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.413 -9.573 -4.619 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.167 -9.201 -2.958 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.570 -10.011 -3.948 1.00 0.00 C ATOM 12 OH TYR A 1 -10.085 -11.223 -4.250 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.035 -4.431 -3.291 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.910 -4.335 -4.982 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.156 -5.839 -4.233 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.849 -4.129 -3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.777 -6.240 -2.936 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.213 -5.829 -2.020 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.956 -7.999 -4.789 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -10.071 -7.329 -1.890 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.962 -10.188 -5.384 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -11.054 -9.542 -2.445 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.882 -11.385 -3.704 1.00 0.00 H new ATOM 22 N LYS A 2 -8.261 -5.774 -6.475 1.00 0.00 N ATOM 23 CA LYS A 2 -7.648 -6.307 -7.695 1.00 0.00 C ATOM 24 C LYS A 2 -6.577 -5.380 -8.268 1.00 0.00 C ATOM 25 O LYS A 2 -5.486 -5.854 -8.580 1.00 0.00 O ATOM 26 CB LYS A 2 -8.759 -6.631 -8.701 1.00 0.00 C ATOM 27 CG LYS A 2 -9.403 -7.980 -8.333 1.00 0.00 C ATOM 28 CD LYS A 2 -10.822 -8.096 -8.891 1.00 0.00 C ATOM 29 CE LYS A 2 -11.426 -9.484 -8.651 1.00 0.00 C ATOM 30 NZ LYS A 2 -10.816 -10.525 -9.501 1.00 0.00 N ATOM 0 H LYS A 2 -9.272 -5.659 -6.539 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.113 -7.226 -7.454 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.511 -5.842 -8.695 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.350 -6.674 -9.710 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.791 -8.794 -8.721 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.428 -8.089 -7.249 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.456 -7.340 -8.427 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.808 -7.887 -9.961 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.298 -9.755 -7.603 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.499 -9.447 -8.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.317 -11.425 -9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.885 -10.242 -10.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.815 -10.642 -9.243 1.00 0.00 H new ATOM 44 N GLN A 3 -6.819 -4.067 -8.329 1.00 0.00 N ATOM 45 CA GLN A 3 -5.830 -3.090 -8.802 1.00 0.00 C ATOM 46 C GLN A 3 -4.638 -2.933 -7.843 1.00 0.00 C ATOM 47 O GLN A 3 -3.617 -2.350 -8.204 1.00 0.00 O ATOM 48 CB GLN A 3 -6.538 -1.738 -8.997 1.00 0.00 C ATOM 49 CG GLN A 3 -5.770 -0.741 -9.878 1.00 0.00 C ATOM 50 CD GLN A 3 -6.709 0.075 -10.771 1.00 0.00 C ATOM 51 OE1 GLN A 3 -6.849 -0.169 -11.966 1.00 0.00 O ATOM 52 NE2 GLN A 3 -7.376 1.074 -10.234 1.00 0.00 N ATOM 0 H GLN A 3 -7.707 -3.650 -8.052 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.418 -3.453 -9.744 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.518 -1.915 -9.440 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.707 -1.286 -8.020 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.194 -0.066 -9.245 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.056 -1.281 -10.500 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.267 1.285 -9.242 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.002 1.637 -10.810 1.00 0.00 H new ATOM 61 N CYS A 4 -4.766 -3.415 -6.611 1.00 0.00 N ATOM 62 CA CYS A 4 -3.794 -3.380 -5.528 1.00 0.00 C ATOM 63 C CYS A 4 -2.873 -4.587 -5.668 1.00 0.00 C ATOM 64 O CYS A 4 -1.676 -4.418 -5.910 1.00 0.00 O ATOM 65 CB CYS A 4 -4.582 -3.388 -4.211 1.00 0.00 C ATOM 66 SG CYS A 4 -4.688 -1.889 -3.244 1.00 0.00 S ATOM 0 H CYS A 4 -5.627 -3.879 -6.322 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.167 -2.489 -5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.600 -3.702 -4.441 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.147 -4.158 -3.574 1.00 0.00 H new ATOM 0 HG CYS A 4 -5.396 -2.110 -2.176 1.00 0.00 H new ATOM 71 N HIS A 5 -3.459 -5.790 -5.653 1.00 0.00 N ATOM 72 CA HIS A 5 -2.771 -7.050 -5.914 1.00 0.00 C ATOM 73 C HIS A 5 -2.051 -7.027 -7.268 1.00 0.00 C ATOM 74 O HIS A 5 -1.012 -7.666 -7.413 1.00 0.00 O ATOM 75 CB HIS A 5 -3.764 -8.218 -5.883 1.00 0.00 C ATOM 76 CG HIS A 5 -4.316 -8.659 -4.546 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.860 -9.905 -4.318 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.402 -7.952 -3.373 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.247 -9.959 -3.034 1.00 0.00 C ATOM 80 NE2 HIS A 5 -4.975 -8.800 -2.412 1.00 0.00 N ATOM 0 H HIS A 5 -4.452 -5.912 -5.453 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.026 -7.184 -5.130 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.608 -7.953 -6.519 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.278 -9.079 -6.341 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.087 -6.931 -3.218 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.712 -10.814 -2.566 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.151 -8.579 -1.432 1.00 0.00 H new ATOM 88 N LYS A 6 -2.536 -6.221 -8.222 1.00 0.00 N ATOM 89 CA LYS A 6 -1.857 -5.855 -9.463 1.00 0.00 C ATOM 90 C LYS A 6 -0.366 -5.579 -9.212 1.00 0.00 C ATOM 91 O LYS A 6 0.487 -6.353 -9.652 1.00 0.00 O ATOM 92 CB LYS A 6 -2.607 -4.685 -10.119 1.00 0.00 C ATOM 93 CG LYS A 6 -2.665 -4.779 -11.648 1.00 0.00 C ATOM 94 CD LYS A 6 -4.084 -4.773 -12.208 1.00 0.00 C ATOM 95 CE LYS A 6 -4.830 -6.104 -12.085 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.775 -6.899 -13.330 1.00 0.00 N ATOM 0 H LYS A 6 -3.456 -5.788 -8.141 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.878 -6.686 -10.168 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.623 -4.649 -9.726 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.123 -3.750 -9.838 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.111 -3.943 -12.076 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.162 -5.692 -11.967 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.659 -4.002 -11.694 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.043 -4.492 -13.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.401 -6.684 -11.268 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.871 -5.911 -11.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.294 -7.790 -13.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.208 -6.359 -14.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.784 -7.108 -13.565 1.00 0.00 H new ATOM 110 N LYS A 7 -0.047 -4.530 -8.443 1.00 0.00 N ATOM 111 CA LYS A 7 1.321 -4.167 -8.059 1.00 0.00 C ATOM 112 C LYS A 7 1.777 -4.884 -6.774 1.00 0.00 C ATOM 113 O LYS A 7 2.745 -4.464 -6.147 1.00 0.00 O ATOM 114 CB LYS A 7 1.441 -2.630 -7.956 1.00 0.00 C ATOM 115 CG LYS A 7 2.600 -2.065 -8.800 1.00 0.00 C ATOM 116 CD LYS A 7 2.385 -0.615 -9.276 1.00 0.00 C ATOM 117 CE LYS A 7 3.587 0.274 -8.950 1.00 0.00 C ATOM 118 NZ LYS A 7 3.542 1.616 -9.584 1.00 0.00 N ATOM 0 H LYS A 7 -0.750 -3.896 -8.062 1.00 0.00 H new ATOM 0 HA LYS A 7 2.002 -4.510 -8.837 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.505 -2.174 -8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.587 -2.350 -6.913 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.518 -2.111 -8.214 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.746 -2.704 -9.671 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.209 -0.608 -10.352 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.492 -0.206 -8.804 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.651 0.397 -7.869 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.497 -0.235 -9.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.389 2.156 -9.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.513 1.511 -10.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.692 2.123 -9.264 1.00 0.00 H new ATOM 132 N GLY A 8 1.057 -5.908 -6.314 1.00 0.00 N ATOM 133 CA GLY A 8 1.399 -6.700 -5.140 1.00 0.00 C ATOM 134 C GLY A 8 0.978 -6.053 -3.826 1.00 0.00 C ATOM 135 O GLY A 8 1.069 -6.705 -2.788 1.00 0.00 O ATOM 0 H GLY A 8 0.195 -6.215 -6.764 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.926 -7.679 -5.222 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.476 -6.866 -5.125 1.00 0.00 H new ATOM 139 N GLY A 9 0.491 -4.810 -3.830 1.00 0.00 N ATOM 140 CA GLY A 9 0.249 -4.043 -2.611 1.00 0.00 C ATOM 141 C GLY A 9 -1.049 -4.434 -1.917 1.00 0.00 C ATOM 142 O GLY A 9 -2.129 -4.164 -2.435 1.00 0.00 O ATOM 0 H GLY A 9 0.253 -4.307 -4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.082 -4.189 -1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.220 -2.981 -2.855 1.00 0.00 H new ATOM 146 N HIS A 10 -0.918 -5.015 -0.724 1.00 0.00 N ATOM 147 CA HIS A 10 -1.976 -5.700 0.013 1.00 0.00 C ATOM 148 C HIS A 10 -3.110 -4.771 0.501 1.00 0.00 C ATOM 149 O HIS A 10 -4.231 -4.897 0.005 1.00 0.00 O ATOM 150 CB HIS A 10 -1.310 -6.500 1.142 1.00 0.00 C ATOM 151 CG HIS A 10 -1.982 -7.811 1.429 1.00 0.00 C ATOM 152 ND1 HIS A 10 -1.760 -9.000 0.773 1.00 0.00 N ATOM 153 CD2 HIS A 10 -2.860 -8.059 2.441 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.463 -9.956 1.393 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.142 -9.432 2.429 1.00 0.00 N ATOM 0 H HIS A 10 -0.029 -5.020 -0.223 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.500 -6.378 -0.661 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.269 -6.685 0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.307 -5.897 2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.265 -7.330 3.128 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.482 -10.996 1.103 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.745 -9.936 3.079 1.00 0.00 H new ATOM 163 N CYS A 11 -2.828 -3.893 1.487 1.00 0.00 N ATOM 164 CA CYS A 11 -3.682 -2.879 2.143 1.00 0.00 C ATOM 165 C CYS A 11 -3.148 -2.596 3.550 1.00 0.00 C ATOM 166 O CYS A 11 -3.386 -3.411 4.445 1.00 0.00 O ATOM 167 CB CYS A 11 -5.171 -3.255 2.250 1.00 0.00 C ATOM 168 SG CYS A 11 -6.239 -2.707 0.897 1.00 0.00 S ATOM 0 H CYS A 11 -1.890 -3.876 1.888 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.633 -2.000 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.245 -4.340 2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.561 -2.844 3.181 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.101 -1.425 0.727 1.00 0.00 H new ATOM 173 N PHE A 12 -2.457 -1.466 3.768 1.00 0.00 N ATOM 174 CA PHE A 12 -1.916 -1.104 5.084 1.00 0.00 C ATOM 175 C PHE A 12 -2.102 0.388 5.395 1.00 0.00 C ATOM 176 O PHE A 12 -2.200 1.183 4.457 1.00 0.00 O ATOM 177 CB PHE A 12 -0.428 -1.481 5.173 1.00 0.00 C ATOM 178 CG PHE A 12 -0.083 -2.890 4.778 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.672 -3.948 5.477 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.834 -3.147 3.748 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.443 -5.266 5.078 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.031 -4.472 3.315 1.00 0.00 C ATOM 183 CZ PHE A 12 0.398 -5.536 3.986 1.00 0.00 C ATOM 0 H PHE A 12 -2.259 -0.781 3.039 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.477 -1.667 5.830 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.138 -0.798 4.540 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.093 -1.319 6.197 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.306 -3.745 6.328 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.383 -2.337 3.292 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.913 -6.080 5.610 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.669 -4.673 2.467 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.558 -6.554 3.663 1.00 0.00 H new ATOM 193 N PRO A 13 -2.152 0.807 6.675 1.00 0.00 N ATOM 194 CA PRO A 13 -2.359 2.210 7.010 1.00 0.00 C ATOM 195 C PRO A 13 -1.128 3.008 6.611 1.00 0.00 C ATOM 196 O PRO A 13 -0.019 2.479 6.660 1.00 0.00 O ATOM 197 CB PRO A 13 -2.625 2.261 8.510 1.00 0.00 C ATOM 198 CG PRO A 13 -2.069 0.955 9.072 1.00 0.00 C ATOM 199 CD PRO A 13 -1.993 0.002 7.880 1.00 0.00 C ATOM 0 HA PRO A 13 -3.202 2.649 6.477 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.137 3.123 8.965 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.691 2.353 8.716 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.086 1.106 9.518 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.716 0.556 9.854 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.039 -0.524 7.868 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.774 -0.756 7.943 1.00 0.00 H new ATOM 207 N LYS A 14 -1.287 4.286 6.258 1.00 0.00 N ATOM 208 CA LYS A 14 -0.167 5.201 6.024 1.00 0.00 C ATOM 209 C LYS A 14 0.795 5.129 7.193 1.00 0.00 C ATOM 210 O LYS A 14 1.993 4.991 6.950 1.00 0.00 O ATOM 211 CB LYS A 14 -0.704 6.628 5.755 1.00 0.00 C ATOM 212 CG LYS A 14 0.258 7.815 5.988 1.00 0.00 C ATOM 213 CD LYS A 14 0.971 8.370 4.747 1.00 0.00 C ATOM 214 CE LYS A 14 1.784 7.285 4.041 1.00 0.00 C ATOM 215 NZ LYS A 14 2.900 7.821 3.237 1.00 0.00 N ATOM 0 H LYS A 14 -2.202 4.718 6.126 1.00 0.00 H new ATOM 0 HA LYS A 14 0.392 4.908 5.135 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.042 6.669 4.720 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.582 6.780 6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.306 8.626 6.449 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.016 7.504 6.707 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.235 8.783 4.057 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.629 9.188 5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.181 6.595 4.786 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.123 6.709 3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.411 7.036 2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.526 8.458 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.551 8.348 3.854 1.00 0.00 H new ATOM 229 N GLU A 15 0.271 5.114 8.415 1.00 0.00 N ATOM 230 CA GLU A 15 1.107 5.149 9.617 1.00 0.00 C ATOM 231 C GLU A 15 2.076 3.968 9.713 1.00 0.00 C ATOM 232 O GLU A 15 3.086 4.054 10.408 1.00 0.00 O ATOM 233 CB GLU A 15 0.254 5.289 10.884 1.00 0.00 C ATOM 234 CG GLU A 15 -0.586 4.048 11.223 1.00 0.00 C ATOM 235 CD GLU A 15 -2.048 4.346 11.585 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.660 5.259 10.981 1.00 0.00 O ATOM 237 OE2 GLU A 15 -2.634 3.619 12.416 1.00 0.00 O ATOM 0 H GLU A 15 -0.731 5.078 8.602 1.00 0.00 H new ATOM 0 HA GLU A 15 1.731 6.039 9.531 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.910 5.510 11.726 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.413 6.143 10.766 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.568 3.369 10.371 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.118 3.525 12.057 1.00 0.00 H new ATOM 244 N LYS A 16 1.800 2.863 9.010 1.00 0.00 N ATOM 245 CA LYS A 16 2.653 1.696 9.003 1.00 0.00 C ATOM 246 C LYS A 16 3.998 1.971 8.364 1.00 0.00 C ATOM 247 O LYS A 16 4.939 1.300 8.752 1.00 0.00 O ATOM 248 CB LYS A 16 1.882 0.559 8.302 1.00 0.00 C ATOM 249 CG LYS A 16 2.113 0.414 6.797 1.00 0.00 C ATOM 250 CD LYS A 16 3.241 -0.551 6.434 1.00 0.00 C ATOM 251 CE LYS A 16 2.928 -2.041 6.279 1.00 0.00 C ATOM 252 NZ LYS A 16 2.610 -2.739 7.547 1.00 0.00 N ATOM 0 H LYS A 16 0.968 2.765 8.429 1.00 0.00 H new ATOM 0 HA LYS A 16 2.890 1.401 10.025 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.149 -0.383 8.782 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.816 0.712 8.472 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.190 0.071 6.329 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.338 1.395 6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.677 -0.208 5.496 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.013 -0.456 7.198 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.085 -2.153 5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.783 -2.532 5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.478 -3.754 7.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.392 -2.609 8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.737 -2.344 7.951 1.00 0.00 H new ATOM 266 N ILE A 17 4.044 2.888 7.389 1.00 0.00 N ATOM 267 CA ILE A 17 5.155 3.265 6.523 1.00 0.00 C ATOM 268 C ILE A 17 5.918 1.995 6.073 1.00 0.00 C ATOM 269 O ILE A 17 6.744 1.444 6.801 1.00 0.00 O ATOM 270 CB ILE A 17 5.974 4.322 7.312 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.447 5.719 6.899 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.487 4.283 7.007 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.664 6.783 7.977 1.00 0.00 C ATOM 0 H ILE A 17 3.214 3.438 7.169 1.00 0.00 H new ATOM 0 HA ILE A 17 4.855 3.726 5.582 1.00 0.00 H new ATOM 0 HB ILE A 17 5.851 4.108 8.374 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.945 6.032 5.982 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.383 5.648 6.675 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.996 5.048 7.593 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.885 3.302 7.267 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.649 4.471 5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.274 7.739 7.628 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.143 6.489 8.888 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.730 6.880 8.184 1.00 0.00 H new ATOM 285 N CYS A 18 5.596 1.443 4.894 1.00 0.00 N ATOM 286 CA CYS A 18 6.371 0.282 4.467 1.00 0.00 C ATOM 287 C CYS A 18 7.681 0.841 3.938 1.00 0.00 C ATOM 288 O CYS A 18 7.663 1.660 3.018 1.00 0.00 O ATOM 289 CB CYS A 18 5.720 -0.546 3.376 1.00 0.00 C ATOM 290 SG CYS A 18 6.860 -1.676 2.514 1.00 0.00 S ATOM 0 H CYS A 18 4.859 1.756 4.263 1.00 0.00 H new ATOM 0 HA CYS A 18 6.478 -0.394 5.316 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.910 -1.129 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.271 0.126 2.645 1.00 0.00 H new ATOM 0 HG CYS A 18 6.211 -2.733 2.125 1.00 0.00 H new ATOM 295 N LEU A 19 8.792 0.352 4.467 1.00 0.00 N ATOM 296 CA LEU A 19 10.110 0.628 3.933 1.00 0.00 C ATOM 297 C LEU A 19 10.652 -0.648 3.277 1.00 0.00 C ATOM 298 O LEU A 19 10.228 -1.754 3.640 1.00 0.00 O ATOM 299 CB LEU A 19 10.977 1.203 5.070 1.00 0.00 C ATOM 300 CG LEU A 19 11.254 2.723 4.992 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.159 3.583 4.335 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.461 3.231 6.420 1.00 0.00 C ATOM 0 H LEU A 19 8.800 -0.254 5.288 1.00 0.00 H new ATOM 0 HA LEU A 19 10.103 1.382 3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.488 0.989 6.020 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.932 0.677 5.077 1.00 0.00 H new ATOM 0 HG LEU A 19 12.127 2.829 4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.467 4.629 4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.005 3.254 3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.229 3.476 4.893 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.659 4.303 6.400 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.564 3.039 7.008 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.308 2.714 6.871 1.00 0.00 H new ATOM 314 N PRO A 20 11.566 -0.520 2.303 1.00 0.00 N ATOM 315 CA PRO A 20 12.005 0.740 1.725 1.00 0.00 C ATOM 316 C PRO A 20 10.915 1.348 0.830 1.00 0.00 C ATOM 317 O PRO A 20 10.020 0.631 0.366 1.00 0.00 O ATOM 318 CB PRO A 20 13.245 0.397 0.919 1.00 0.00 C ATOM 319 CG PRO A 20 12.984 -1.026 0.450 1.00 0.00 C ATOM 320 CD PRO A 20 12.146 -1.633 1.579 1.00 0.00 C ATOM 0 HA PRO A 20 12.214 1.486 2.492 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.378 1.078 0.079 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.148 0.460 1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.449 -1.043 -0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 20 13.914 -1.575 0.302 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.368 -2.283 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 20 12.765 -2.244 2.237 1.00 0.00 H new ATOM 328 N PRO A 21 10.981 2.665 0.577 1.00 0.00 N ATOM 329 CA PRO A 21 9.982 3.374 -0.200 1.00 0.00 C ATOM 330 C PRO A 21 10.173 3.057 -1.692 1.00 0.00 C ATOM 331 O PRO A 21 10.766 3.828 -2.453 1.00 0.00 O ATOM 332 CB PRO A 21 10.161 4.849 0.176 1.00 0.00 C ATOM 333 CG PRO A 21 11.645 4.958 0.517 1.00 0.00 C ATOM 334 CD PRO A 21 12.020 3.574 1.041 1.00 0.00 C ATOM 0 HA PRO A 21 8.954 3.078 0.010 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.890 5.508 -0.649 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.534 5.125 1.024 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.235 5.224 -0.360 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.824 5.728 1.267 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.998 3.269 0.668 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.079 3.573 2.129 1.00 0.00 H new ATOM 342 N SER A 22 9.726 1.873 -2.104 1.00 0.00 N ATOM 343 CA SER A 22 9.746 1.384 -3.476 1.00 0.00 C ATOM 344 C SER A 22 8.555 0.442 -3.666 1.00 0.00 C ATOM 345 O SER A 22 7.747 0.627 -4.574 1.00 0.00 O ATOM 346 CB SER A 22 11.099 0.709 -3.757 1.00 0.00 C ATOM 347 OG SER A 22 11.306 0.578 -5.146 1.00 0.00 O ATOM 0 H SER A 22 9.321 1.197 -1.456 1.00 0.00 H new ATOM 0 HA SER A 22 9.647 2.197 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.904 1.298 -3.317 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.127 -0.273 -3.285 1.00 0.00 H new ATOM 0 HG SER A 22 12.172 0.148 -5.309 1.00 0.00 H new ATOM 353 N SER A 23 8.372 -0.536 -2.775 1.00 0.00 N ATOM 354 CA SER A 23 7.154 -1.349 -2.720 1.00 0.00 C ATOM 355 C SER A 23 5.951 -0.540 -2.274 1.00 0.00 C ATOM 356 O SER A 23 4.830 -0.959 -2.539 1.00 0.00 O ATOM 357 CB SER A 23 7.386 -2.534 -1.771 1.00 0.00 C ATOM 358 OG SER A 23 8.644 -3.117 -2.049 1.00 0.00 O ATOM 0 H SER A 23 9.065 -0.787 -2.070 1.00 0.00 H new ATOM 0 HA SER A 23 6.937 -1.713 -3.724 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.349 -2.197 -0.735 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.595 -3.273 -1.894 1.00 0.00 H new ATOM 0 HG SER A 23 8.795 -3.873 -1.444 1.00 0.00 H new ATOM 364 N ASP A 24 6.163 0.595 -1.611 1.00 0.00 N ATOM 365 CA ASP A 24 5.102 1.329 -0.945 1.00 0.00 C ATOM 366 C ASP A 24 4.671 2.513 -1.794 1.00 0.00 C ATOM 367 O ASP A 24 4.942 3.673 -1.466 1.00 0.00 O ATOM 368 CB ASP A 24 5.576 1.729 0.447 1.00 0.00 C ATOM 369 CG ASP A 24 4.413 1.983 1.391 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.480 1.148 1.483 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.476 2.929 2.200 1.00 0.00 O ATOM 0 H ASP A 24 7.082 1.029 -1.523 1.00 0.00 H new ATOM 0 HA ASP A 24 4.218 0.703 -0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.209 0.941 0.855 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.190 2.627 0.377 1.00 0.00 H new ATOM 376 N PHE A 25 4.093 2.211 -2.956 1.00 0.00 N ATOM 377 CA PHE A 25 3.613 3.254 -3.878 1.00 0.00 C ATOM 378 C PHE A 25 2.470 4.000 -3.135 1.00 0.00 C ATOM 379 O PHE A 25 1.895 3.467 -2.180 1.00 0.00 O ATOM 380 CB PHE A 25 2.964 2.658 -5.140 1.00 0.00 C ATOM 381 CG PHE A 25 2.497 1.236 -5.009 1.00 0.00 C ATOM 382 CD1 PHE A 25 3.328 0.130 -5.241 1.00 0.00 C ATOM 383 CD2 PHE A 25 1.177 1.060 -4.568 1.00 0.00 C ATOM 384 CE1 PHE A 25 2.818 -1.156 -5.018 1.00 0.00 C ATOM 385 CE2 PHE A 25 0.651 -0.219 -4.384 1.00 0.00 C ATOM 386 CZ PHE A 25 1.480 -1.330 -4.620 1.00 0.00 C ATOM 0 H PHE A 25 3.944 1.257 -3.286 1.00 0.00 H new ATOM 0 HA PHE A 25 4.458 3.879 -4.167 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.113 3.279 -5.419 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.681 2.714 -5.959 1.00 0.00 H new ATOM 0 HD1 PHE A 25 4.342 0.267 -5.585 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.561 1.924 -4.369 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.455 -2.018 -5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.373 -0.353 -4.067 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.085 -2.327 -4.494 1.00 0.00 H new ATOM 396 N GLY A 26 2.053 5.173 -3.636 1.00 0.00 N ATOM 397 CA GLY A 26 0.984 6.021 -3.097 1.00 0.00 C ATOM 398 C GLY A 26 -0.181 5.250 -2.500 1.00 0.00 C ATOM 399 O GLY A 26 -0.293 5.163 -1.274 1.00 0.00 O ATOM 0 H GLY A 26 2.476 5.575 -4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.404 6.673 -2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.610 6.664 -3.893 1.00 0.00 H new ATOM 403 N LYS A 27 -1.046 4.714 -3.365 1.00 0.00 N ATOM 404 CA LYS A 27 -2.072 3.710 -3.070 1.00 0.00 C ATOM 405 C LYS A 27 -2.649 3.194 -4.387 1.00 0.00 C ATOM 406 O LYS A 27 -2.429 3.800 -5.438 1.00 0.00 O ATOM 407 CB LYS A 27 -3.145 4.268 -2.093 1.00 0.00 C ATOM 408 CG LYS A 27 -4.165 5.279 -2.630 1.00 0.00 C ATOM 409 CD LYS A 27 -5.306 4.603 -3.399 1.00 0.00 C ATOM 410 CE LYS A 27 -6.606 5.407 -3.430 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.509 4.906 -4.494 1.00 0.00 N ATOM 0 H LYS A 27 -1.049 4.985 -4.348 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.630 2.862 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.699 3.421 -1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.623 4.735 -1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.579 5.850 -1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.659 5.989 -3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.980 4.421 -4.423 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.505 3.630 -2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.104 5.340 -2.463 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.384 6.460 -3.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.516 5.578 -5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.173 3.980 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.472 4.808 -4.114 1.00 0.00 H new ATOM 425 N MET A 28 -3.395 2.087 -4.336 1.00 0.00 N ATOM 426 CA MET A 28 -4.010 1.451 -5.490 1.00 0.00 C ATOM 427 C MET A 28 -5.520 1.338 -5.267 1.00 0.00 C ATOM 428 O MET A 28 -6.179 2.338 -5.028 1.00 0.00 O ATOM 429 CB MET A 28 -3.305 0.122 -5.787 1.00 0.00 C ATOM 430 CG MET A 28 -1.889 0.367 -6.294 1.00 0.00 C ATOM 431 SD MET A 28 -1.731 1.226 -7.873 1.00 0.00 S ATOM 432 CE MET A 28 -0.006 1.734 -7.686 1.00 0.00 C ATOM 0 H MET A 28 -3.590 1.599 -3.462 1.00 0.00 H new ATOM 0 HA MET A 28 -3.885 2.057 -6.388 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.273 -0.489 -4.885 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.872 -0.438 -6.531 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.352 0.941 -5.539 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.387 -0.597 -6.379 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.418 1.949 -8.667 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.045 2.628 -7.065 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.560 0.932 -7.213 1.00 0.00 H new ATOM 442 N ASP A 29 -6.067 0.126 -5.235 1.00 0.00 N ATOM 443 CA ASP A 29 -7.461 -0.182 -4.883 1.00 0.00 C ATOM 444 C ASP A 29 -7.777 0.069 -3.404 1.00 0.00 C ATOM 445 O ASP A 29 -8.880 -0.224 -2.942 1.00 0.00 O ATOM 446 CB ASP A 29 -7.728 -1.650 -5.257 1.00 0.00 C ATOM 447 CG ASP A 29 -8.878 -1.865 -6.234 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.181 -0.963 -7.046 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.328 -3.030 -6.322 1.00 0.00 O ATOM 0 H ASP A 29 -5.530 -0.711 -5.463 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.116 0.488 -5.439 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.820 -2.070 -5.689 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.936 -2.210 -4.345 1.00 0.00 H new ATOM 454 N CYS A 30 -6.792 0.559 -2.650 1.00 0.00 N ATOM 455 CA CYS A 30 -6.886 0.827 -1.233 1.00 0.00 C ATOM 456 C CYS A 30 -7.818 2.002 -0.977 1.00 0.00 C ATOM 457 O CYS A 30 -8.051 2.845 -1.850 1.00 0.00 O ATOM 458 CB CYS A 30 -5.502 1.166 -0.669 1.00 0.00 C ATOM 459 SG CYS A 30 -5.261 0.655 1.051 1.00 0.00 S ATOM 0 H CYS A 30 -5.875 0.786 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.278 -0.064 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.742 0.690 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.345 2.242 -0.743 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.989 0.616 1.318 1.00 0.00 H new ATOM 464 N ARG A 31 -8.214 2.126 0.287 1.00 0.00 N ATOM 465 CA ARG A 31 -8.773 3.347 0.845 1.00 0.00 C ATOM 466 C ARG A 31 -7.831 4.488 0.512 1.00 0.00 C ATOM 467 O ARG A 31 -6.612 4.328 0.577 1.00 0.00 O ATOM 468 CB ARG A 31 -8.942 3.266 2.371 1.00 0.00 C ATOM 469 CG ARG A 31 -9.076 1.828 2.886 1.00 0.00 C ATOM 470 CD ARG A 31 -9.484 1.713 4.350 1.00 0.00 C ATOM 471 NE ARG A 31 -10.218 0.459 4.583 1.00 0.00 N ATOM 472 CZ ARG A 31 -9.750 -0.699 5.063 1.00 0.00 C ATOM 473 NH1 ARG A 31 -8.459 -0.862 5.337 1.00 0.00 N ATOM 474 NH2 ARG A 31 -10.582 -1.704 5.294 1.00 0.00 N ATOM 0 H ARG A 31 -8.153 1.364 0.962 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.763 3.502 0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.085 3.739 2.851 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.825 3.834 2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.812 1.305 2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.124 1.316 2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.598 1.746 4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.107 2.563 4.628 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.211 0.475 4.349 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.804 -0.096 5.182 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.124 -1.753 5.702 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.579 -1.595 5.106 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.226 -2.587 5.660 1.00 0.00 H new ATOM 488 N TRP A 32 -8.397 5.655 0.265 1.00 0.00 N ATOM 489 CA TRP A 32 -7.629 6.864 0.002 1.00 0.00 C ATOM 490 C TRP A 32 -6.787 7.271 1.207 1.00 0.00 C ATOM 491 O TRP A 32 -5.658 7.738 1.046 1.00 0.00 O ATOM 492 CB TRP A 32 -8.587 7.966 -0.457 1.00 0.00 C ATOM 493 CG TRP A 32 -8.048 9.354 -0.450 1.00 0.00 C ATOM 494 CD1 TRP A 32 -7.036 9.798 -1.218 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.467 10.485 0.366 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.791 11.127 -0.936 1.00 0.00 N ATOM 497 CE2 TRP A 32 -7.674 11.612 0.005 1.00 0.00 C ATOM 498 CE3 TRP A 32 -9.456 10.682 1.353 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -7.885 12.882 0.555 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -9.685 11.956 1.903 1.00 0.00 C ATOM 501 CH2 TRP A 32 -8.925 13.061 1.482 1.00 0.00 C ATOM 0 H TRP A 32 -9.407 5.794 0.240 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.912 6.677 -0.798 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.917 7.732 -1.469 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.470 7.939 0.181 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.498 9.206 -1.943 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.051 11.680 -1.369 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.045 9.843 1.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.257 13.713 0.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -10.450 12.086 2.654 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -9.140 14.045 1.870 1.00 0.00 H new ATOM 512 N ARG A 33 -7.307 7.045 2.415 1.00 0.00 N ATOM 513 CA ARG A 33 -6.587 7.337 3.645 1.00 0.00 C ATOM 514 C ARG A 33 -5.552 6.261 4.001 1.00 0.00 C ATOM 515 O ARG A 33 -4.866 6.375 5.014 1.00 0.00 O ATOM 516 CB ARG A 33 -7.629 7.559 4.758 1.00 0.00 C ATOM 517 CG ARG A 33 -7.084 8.417 5.907 1.00 0.00 C ATOM 518 CD ARG A 33 -8.204 9.095 6.711 1.00 0.00 C ATOM 519 NE ARG A 33 -7.686 10.262 7.447 1.00 0.00 N ATOM 520 CZ ARG A 33 -8.380 11.347 7.819 1.00 0.00 C ATOM 521 NH1 ARG A 33 -9.699 11.395 7.670 1.00 0.00 N ATOM 522 NH2 ARG A 33 -7.731 12.387 8.331 1.00 0.00 N ATOM 0 H ARG A 33 -8.238 6.655 2.563 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.994 8.242 3.515 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.511 8.040 4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.950 6.594 5.150 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.489 7.792 6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.417 9.179 5.504 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.002 9.409 6.038 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.639 8.381 7.411 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.698 10.242 7.699 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.196 10.600 7.268 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.215 12.227 7.957 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.717 12.354 8.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.247 13.219 8.618 1.00 0.00 H new ATOM 536 N TRP A 34 -5.460 5.180 3.230 1.00 0.00 N ATOM 537 CA TRP A 34 -4.553 4.059 3.452 1.00 0.00 C ATOM 538 C TRP A 34 -3.624 3.985 2.233 1.00 0.00 C ATOM 539 O TRP A 34 -3.671 4.828 1.333 1.00 0.00 O ATOM 540 CB TRP A 34 -5.366 2.785 3.736 1.00 0.00 C ATOM 541 CG TRP A 34 -6.045 2.734 5.072 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.890 3.634 5.623 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.929 1.676 6.054 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.240 3.222 6.895 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.666 2.015 7.219 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.243 0.458 6.048 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.691 1.186 8.351 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.271 -0.393 7.163 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.989 -0.031 8.319 1.00 0.00 C ATOM 0 H TRP A 34 -6.040 5.057 2.400 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.923 4.184 4.333 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.123 2.678 2.959 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.701 1.925 3.653 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.238 4.537 5.143 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.851 3.750 7.519 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.683 0.168 5.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.241 1.479 9.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.738 -1.332 7.135 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.000 -0.686 9.178 1.00 0.00 H new ATOM 560 N LYS A 35 -2.715 3.016 2.218 1.00 0.00 N ATOM 561 CA LYS A 35 -1.719 2.836 1.166 1.00 0.00 C ATOM 562 C LYS A 35 -1.462 1.355 0.991 1.00 0.00 C ATOM 563 O LYS A 35 -2.075 0.525 1.665 1.00 0.00 O ATOM 564 CB LYS A 35 -0.424 3.579 1.519 1.00 0.00 C ATOM 565 CG LYS A 35 0.077 3.145 2.886 1.00 0.00 C ATOM 566 CD LYS A 35 1.455 3.733 3.118 1.00 0.00 C ATOM 567 CE LYS A 35 2.005 3.005 4.332 1.00 0.00 C ATOM 568 NZ LYS A 35 2.632 1.749 3.916 1.00 0.00 N ATOM 0 H LYS A 35 -2.648 2.315 2.956 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.091 3.252 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.336 3.377 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.601 4.655 1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.611 3.480 3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.117 2.057 2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.096 3.587 2.249 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.399 4.807 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.733 3.633 4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.202 2.804 5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.359 1.478 4.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.910 1.002 3.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.072 1.873 2.982 1.00 0.00 H new ATOM 582 N CYS A 36 -0.548 1.008 0.095 1.00 0.00 N ATOM 583 CA CYS A 36 -0.309 -0.375 -0.238 1.00 0.00 C ATOM 584 C CYS A 36 1.153 -0.629 -0.531 1.00 0.00 C ATOM 585 O CYS A 36 1.841 0.204 -1.102 1.00 0.00 O ATOM 586 CB CYS A 36 -1.194 -0.714 -1.422 1.00 0.00 C ATOM 587 SG CYS A 36 -2.799 -1.268 -0.843 1.00 0.00 S ATOM 0 H CYS A 36 0.037 1.673 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.556 -1.019 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.310 0.160 -2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.727 -1.492 -2.026 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.537 -1.598 -1.861 1.00 0.00 H new ATOM 592 N CYS A 37 1.581 -1.818 -0.124 1.00 0.00 N ATOM 593 CA CYS A 37 2.944 -2.308 -0.116 1.00 0.00 C ATOM 594 C CYS A 37 2.861 -3.804 -0.315 1.00 0.00 C ATOM 595 O CYS A 37 1.871 -4.389 0.133 1.00 0.00 O ATOM 596 CB CYS A 37 3.571 -1.989 1.236 1.00 0.00 C ATOM 597 SG CYS A 37 4.080 -3.374 2.307 1.00 0.00 S ATOM 0 H CYS A 37 0.929 -2.515 0.236 1.00 0.00 H new ATOM 0 HA CYS A 37 3.552 -1.848 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.449 -1.369 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.860 -1.381 1.796 1.00 0.00 H new ATOM 0 HG CYS A 37 3.055 -3.796 2.987 1.00 0.00 H new ATOM 602 N LYS A 38 3.865 -4.387 -0.973 1.00 0.00 N ATOM 603 CA LYS A 38 3.893 -5.793 -1.359 1.00 0.00 C ATOM 604 C LYS A 38 3.598 -6.728 -0.171 1.00 0.00 C ATOM 605 O LYS A 38 2.442 -7.076 0.061 1.00 0.00 O ATOM 606 CB LYS A 38 5.211 -6.094 -2.101 1.00 0.00 C ATOM 607 CG LYS A 38 5.168 -5.684 -3.587 1.00 0.00 C ATOM 608 CD LYS A 38 5.554 -6.850 -4.505 1.00 0.00 C ATOM 609 CE LYS A 38 7.036 -7.229 -4.377 1.00 0.00 C ATOM 610 NZ LYS A 38 7.344 -8.515 -5.032 1.00 0.00 N ATOM 0 H LYS A 38 4.702 -3.878 -1.258 1.00 0.00 H new ATOM 0 HA LYS A 38 3.082 -5.997 -2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.029 -5.568 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.428 -7.160 -2.029 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.166 -5.337 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.847 -4.848 -3.754 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.938 -7.717 -4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.338 -6.582 -5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.649 -6.443 -4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.304 -7.288 -3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.356 -8.729 -4.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.780 -9.271 -4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.114 -8.453 -6.044 1.00 0.00 H new ATOM 624 N LYS A 39 4.601 -7.120 0.615 1.00 0.00 N ATOM 625 CA LYS A 39 4.435 -7.740 1.928 1.00 0.00 C ATOM 626 C LYS A 39 5.785 -7.663 2.638 1.00 0.00 C ATOM 627 O LYS A 39 6.819 -7.932 2.017 1.00 0.00 O ATOM 628 CB LYS A 39 3.967 -9.203 1.786 1.00 0.00 C ATOM 629 CG LYS A 39 2.954 -9.580 2.879 1.00 0.00 C ATOM 630 CD LYS A 39 2.660 -11.089 2.921 1.00 0.00 C ATOM 631 CE LYS A 39 1.418 -11.347 3.785 1.00 0.00 C ATOM 632 NZ LYS A 39 1.159 -12.781 4.054 1.00 0.00 N ATOM 0 H LYS A 39 5.579 -7.011 0.347 1.00 0.00 H new ATOM 0 HA LYS A 39 3.672 -7.219 2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.515 -9.348 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.828 -9.869 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.337 -9.261 3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.024 -9.037 2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.498 -11.467 1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.517 -11.626 3.328 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.534 -10.825 4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.547 -10.918 3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.306 -12.875 4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.017 -13.283 3.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.972 -13.193 4.555 1.00 0.00 H new ATOM 646 N GLY A 40 5.785 -7.274 3.907 1.00 0.00 N ATOM 647 CA GLY A 40 6.970 -7.112 4.737 1.00 0.00 C ATOM 648 C GLY A 40 7.637 -5.749 4.572 1.00 0.00 C ATOM 649 O GLY A 40 7.650 -5.176 3.476 1.00 0.00 O ATOM 0 H GLY A 40 4.923 -7.054 4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.695 -7.251 5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.689 -7.893 4.490 1.00 0.00 H new ATOM 653 N SER A 41 8.244 -5.258 5.656 1.00 0.00 N ATOM 654 CA SER A 41 9.062 -4.054 5.702 1.00 0.00 C ATOM 655 C SER A 41 10.151 -4.275 6.740 1.00 0.00 C ATOM 656 O SER A 41 11.337 -4.352 6.407 1.00 0.00 O ATOM 657 CB SER A 41 8.214 -2.796 5.972 1.00 0.00 C ATOM 658 OG SER A 41 7.144 -3.006 6.881 1.00 0.00 O ATOM 0 H SER A 41 8.172 -5.714 6.565 1.00 0.00 H new ATOM 0 HA SER A 41 9.526 -3.871 4.733 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.861 -2.011 6.363 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.809 -2.434 5.027 1.00 0.00 H new ATOM 0 HG SER A 41 6.652 -2.168 7.006 1.00 0.00 H new ATOM 664 N GLY A 42 9.732 -4.421 7.993 1.00 0.00 N ATOM 665 CA GLY A 42 10.574 -4.554 9.165 1.00 0.00 C ATOM 666 C GLY A 42 9.740 -4.188 10.384 1.00 0.00 C ATOM 667 O GLY A 42 10.230 -4.415 11.507 1.00 0.00 O ATOM 0 H GLY A 42 8.739 -4.451 8.225 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.949 -5.574 9.252 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.443 -3.900 9.087 1.00 0.00 H new TER 671 GLY A 42