USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 13 LYS NZ :NH3+ -168:sc= -0.0394 (180deg=-0.111) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.371 K(o=-0.41,f=-5.1!) USER MOD Single : A 7 ASN : amide:sc= -0.078 X(o=-0.078,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0947) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.5) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -132:sc= 0.491 (180deg=-0.0983) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 146:sc= -1.48 (180deg=-4.7!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 155:sc= -0.227 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.266 10.106 5.770 1.00 0.00 N ATOM 84 CA ASN A 7 3.147 9.244 6.939 1.00 0.00 C ATOM 85 C ASN A 7 1.992 8.255 6.763 1.00 0.00 C ATOM 86 O ASN A 7 2.150 7.064 6.996 1.00 0.00 O ATOM 87 CB ASN A 7 2.935 10.080 8.203 1.00 0.00 C ATOM 88 CG ASN A 7 4.237 10.616 8.767 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.440 11.823 8.844 1.00 0.00 O ATOM 90 ND2 ASN A 7 5.125 9.712 9.164 1.00 0.00 N ATOM 0 HA ASN A 7 4.075 8.682 7.043 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.270 10.913 7.977 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.438 9.472 8.959 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.019 10.012 9.552 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.913 8.718 9.081 1.00 0.00 H new ATOM 97 N SER A 8 0.844 8.777 6.343 1.00 0.00 N ATOM 98 CA SER A 8 -0.329 7.941 6.127 1.00 0.00 C ATOM 99 C SER A 8 -0.105 7.010 4.942 1.00 0.00 C ATOM 100 O SER A 8 -0.610 5.887 4.912 1.00 0.00 O ATOM 101 CB SER A 8 -1.565 8.809 5.884 1.00 0.00 C ATOM 102 OG SER A 8 -2.722 8.223 6.457 1.00 0.00 O ATOM 0 H SER A 8 0.702 9.768 6.147 1.00 0.00 H new ATOM 0 HA SER A 8 -0.493 7.340 7.021 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.407 9.800 6.310 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.714 8.943 4.813 1.00 0.00 H new ATOM 0 HG SER A 8 -3.497 8.798 6.289 1.00 0.00 H new ATOM 108 N LEU A 9 0.663 7.487 3.969 1.00 0.00 N ATOM 109 CA LEU A 9 0.972 6.706 2.778 1.00 0.00 C ATOM 110 C LEU A 9 1.873 5.525 3.132 1.00 0.00 C ATOM 111 O LEU A 9 1.654 4.399 2.680 1.00 0.00 O ATOM 112 CB LEU A 9 1.669 7.595 1.743 1.00 0.00 C ATOM 113 CG LEU A 9 1.845 6.980 0.353 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.303 8.036 -0.635 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.833 5.826 0.393 1.00 0.00 C ATOM 0 H LEU A 9 1.085 8.416 3.983 1.00 0.00 H new ATOM 0 HA LEU A 9 0.041 6.323 2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.100 8.519 1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.652 7.867 2.127 1.00 0.00 H new ATOM 0 HG LEU A 9 0.881 6.590 0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.424 7.585 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.559 8.831 -0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.255 8.452 -0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.941 5.405 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.801 6.187 0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.467 5.057 1.073 1.00 0.00 H new ATOM 127 N ALA A 10 2.894 5.800 3.937 1.00 0.00 N ATOM 128 CA ALA A 10 3.846 4.778 4.355 1.00 0.00 C ATOM 129 C ALA A 10 3.189 3.702 5.212 1.00 0.00 C ATOM 130 O ALA A 10 3.742 2.618 5.380 1.00 0.00 O ATOM 131 CB ALA A 10 5.003 5.418 5.109 1.00 0.00 C ATOM 0 H ALA A 10 3.084 6.728 4.315 1.00 0.00 H new ATOM 0 HA ALA A 10 4.224 4.293 3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.708 4.646 5.417 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.508 6.134 4.460 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.622 5.934 5.991 1.00 0.00 H new ATOM 137 N GLN A 11 2.012 4.000 5.751 1.00 0.00 N ATOM 138 CA GLN A 11 1.294 3.054 6.588 1.00 0.00 C ATOM 139 C GLN A 11 0.532 2.052 5.735 1.00 0.00 C ATOM 140 O GLN A 11 0.505 0.864 6.040 1.00 0.00 O ATOM 141 CB GLN A 11 0.337 3.794 7.520 1.00 0.00 C ATOM 142 CG GLN A 11 -0.618 2.871 8.240 1.00 0.00 C ATOM 143 CD GLN A 11 -1.643 3.614 9.065 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.682 4.844 9.064 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.484 2.871 9.778 1.00 0.00 N ATOM 0 H GLN A 11 1.536 4.893 5.621 1.00 0.00 H new ATOM 0 HA GLN A 11 2.020 2.508 7.191 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.915 4.355 8.255 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.235 4.521 6.942 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.131 2.245 7.510 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.051 2.204 8.889 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.416 1.854 9.749 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.197 3.318 10.354 1.00 0.00 H new ATOM 154 N ALA A 12 -0.077 2.528 4.658 1.00 0.00 N ATOM 155 CA ALA A 12 -0.816 1.648 3.768 1.00 0.00 C ATOM 156 C ALA A 12 0.062 0.479 3.354 1.00 0.00 C ATOM 157 O ALA A 12 -0.399 -0.655 3.240 1.00 0.00 O ATOM 158 CB ALA A 12 -1.285 2.412 2.549 1.00 0.00 C ATOM 0 H ALA A 12 -0.074 3.510 4.382 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.691 1.264 4.293 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.837 1.742 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.934 3.231 2.860 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.422 2.814 2.018 1.00 0.00 H new ATOM 164 N LYS A 13 1.341 0.774 3.154 1.00 0.00 N ATOM 165 CA LYS A 13 2.316 -0.242 2.774 1.00 0.00 C ATOM 166 C LYS A 13 2.895 -0.902 4.016 1.00 0.00 C ATOM 167 O LYS A 13 2.862 -2.125 4.148 1.00 0.00 O ATOM 168 CB LYS A 13 3.437 0.361 1.930 1.00 0.00 C ATOM 169 CG LYS A 13 3.702 1.823 2.216 1.00 0.00 C ATOM 170 CD LYS A 13 5.094 2.228 1.764 1.00 0.00 C ATOM 171 CE LYS A 13 5.121 3.655 1.242 1.00 0.00 C ATOM 172 NZ LYS A 13 6.267 4.428 1.797 1.00 0.00 N ATOM 0 H LYS A 13 1.729 1.713 3.249 1.00 0.00 H new ATOM 0 HA LYS A 13 1.805 -0.995 2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.353 -0.205 2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.186 0.247 0.875 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.959 2.436 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.594 2.013 3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.790 2.132 2.597 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.436 1.548 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.185 3.642 0.154 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.187 4.154 1.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.140 5.438 1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.310 4.294 2.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.153 4.093 1.367 1.00 0.00 H new ATOM 186 N GLU A 14 3.402 -0.086 4.942 1.00 0.00 N ATOM 187 CA GLU A 14 3.954 -0.608 6.187 1.00 0.00 C ATOM 188 C GLU A 14 2.953 -1.571 6.804 1.00 0.00 C ATOM 189 O GLU A 14 3.315 -2.594 7.386 1.00 0.00 O ATOM 190 CB GLU A 14 4.257 0.533 7.163 1.00 0.00 C ATOM 191 CG GLU A 14 5.685 1.053 7.075 1.00 0.00 C ATOM 192 CD GLU A 14 6.125 1.327 5.649 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.345 0.354 4.899 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.249 2.515 5.284 1.00 0.00 O ATOM 0 H GLU A 14 3.441 0.929 4.852 1.00 0.00 H new ATOM 0 HA GLU A 14 4.887 -1.130 5.976 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.568 1.356 6.971 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.067 0.189 8.180 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.769 1.970 7.659 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.360 0.325 7.525 1.00 0.00 H new ATOM 201 N ALA A 15 1.682 -1.233 6.639 1.00 0.00 N ATOM 202 CA ALA A 15 0.597 -2.062 7.144 1.00 0.00 C ATOM 203 C ALA A 15 0.285 -3.188 6.162 1.00 0.00 C ATOM 204 O ALA A 15 -0.001 -4.317 6.564 1.00 0.00 O ATOM 205 CB ALA A 15 -0.643 -1.216 7.399 1.00 0.00 C ATOM 0 H ALA A 15 1.376 -0.387 6.158 1.00 0.00 H new ATOM 0 HA ALA A 15 0.911 -2.507 8.088 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.445 -1.850 7.776 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.413 -0.446 8.135 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.960 -0.745 6.468 1.00 0.00 H new ATOM 211 N ALA A 16 0.349 -2.875 4.868 1.00 0.00 N ATOM 212 CA ALA A 16 0.079 -3.863 3.828 1.00 0.00 C ATOM 213 C ALA A 16 1.131 -4.965 3.838 1.00 0.00 C ATOM 214 O ALA A 16 0.856 -6.101 3.453 1.00 0.00 O ATOM 215 CB ALA A 16 0.020 -3.200 2.458 1.00 0.00 C ATOM 0 H ALA A 16 0.585 -1.947 4.517 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.891 -4.314 4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.182 -3.954 1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.774 -2.453 2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.974 -2.717 2.246 1.00 0.00 H new ATOM 221 N ILE A 17 2.338 -4.629 4.290 1.00 0.00 N ATOM 222 CA ILE A 17 3.418 -5.603 4.356 1.00 0.00 C ATOM 223 C ILE A 17 3.203 -6.540 5.534 1.00 0.00 C ATOM 224 O ILE A 17 3.542 -7.723 5.473 1.00 0.00 O ATOM 225 CB ILE A 17 4.801 -4.925 4.472 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.912 -5.977 4.494 1.00 0.00 C ATOM 227 CG2 ILE A 17 4.871 -4.050 5.713 1.00 0.00 C ATOM 228 CD1 ILE A 17 7.281 -5.415 4.177 1.00 0.00 C ATOM 0 H ILE A 17 2.589 -3.695 4.613 1.00 0.00 H new ATOM 0 HA ILE A 17 3.404 -6.171 3.426 1.00 0.00 H new ATOM 0 HB ILE A 17 4.943 -4.288 3.599 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.939 -6.445 5.478 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.674 -6.761 3.775 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.854 -3.583 5.774 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.105 -3.277 5.657 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.705 -4.662 6.600 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.020 -6.216 4.210 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.271 -4.972 3.181 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.540 -4.652 4.911 1.00 0.00 H new ATOM 240 N LYS A 18 2.612 -6.009 6.601 1.00 0.00 N ATOM 241 CA LYS A 18 2.323 -6.803 7.787 1.00 0.00 C ATOM 242 C LYS A 18 1.414 -7.970 7.423 1.00 0.00 C ATOM 243 O LYS A 18 1.455 -9.025 8.055 1.00 0.00 O ATOM 244 CB LYS A 18 1.667 -5.930 8.859 1.00 0.00 C ATOM 245 CG LYS A 18 2.561 -5.672 10.063 1.00 0.00 C ATOM 246 CD LYS A 18 1.925 -6.175 11.350 1.00 0.00 C ATOM 247 CE LYS A 18 0.965 -5.151 11.934 1.00 0.00 C ATOM 248 NZ LYS A 18 -0.429 -5.360 11.452 1.00 0.00 N ATOM 0 H LYS A 18 2.325 -5.032 6.667 1.00 0.00 H new ATOM 0 HA LYS A 18 3.257 -7.198 8.186 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.384 -4.975 8.416 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.748 -6.410 9.195 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.522 -6.164 9.915 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.759 -4.604 10.148 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.392 -7.105 11.154 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.704 -6.401 12.078 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.986 -5.212 13.022 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.296 -4.148 11.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.076 -4.745 11.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.485 -5.128 10.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.700 -6.354 11.594 1.00 0.00 H new ATOM 262 N GLU A 19 0.606 -7.776 6.387 1.00 0.00 N ATOM 263 CA GLU A 19 -0.297 -8.816 5.921 1.00 0.00 C ATOM 264 C GLU A 19 0.448 -9.782 5.015 1.00 0.00 C ATOM 265 O GLU A 19 0.245 -10.994 5.077 1.00 0.00 O ATOM 266 CB GLU A 19 -1.485 -8.202 5.176 1.00 0.00 C ATOM 267 CG GLU A 19 -2.720 -8.018 6.042 1.00 0.00 C ATOM 268 CD GLU A 19 -2.956 -6.569 6.422 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.012 -5.760 6.295 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.084 -6.243 6.848 1.00 0.00 O ATOM 0 H GLU A 19 0.559 -6.907 5.855 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.677 -9.361 6.785 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.188 -7.234 4.772 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.738 -8.838 4.328 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.592 -8.397 5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.616 -8.615 6.948 1.00 0.00 H new ATOM 277 N LEU A 20 1.322 -9.237 4.179 1.00 0.00 N ATOM 278 CA LEU A 20 2.105 -10.054 3.269 1.00 0.00 C ATOM 279 C LEU A 20 3.028 -10.985 4.045 1.00 0.00 C ATOM 280 O LEU A 20 3.352 -12.080 3.585 1.00 0.00 O ATOM 281 CB LEU A 20 2.918 -9.175 2.319 1.00 0.00 C ATOM 282 CG LEU A 20 2.717 -9.495 0.838 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.956 -8.377 0.142 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.048 -9.752 0.153 1.00 0.00 C ATOM 0 H LEU A 20 1.504 -8.236 4.114 1.00 0.00 H new ATOM 0 HA LEU A 20 1.417 -10.659 2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.654 -8.132 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.976 -9.280 2.561 1.00 0.00 H new ATOM 0 HG LEU A 20 2.121 -10.405 0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.825 -8.627 -0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.979 -8.255 0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.518 -7.447 0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.878 -9.977 -0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.678 -8.866 0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.545 -10.597 0.629 1.00 0.00 H new ATOM 296 N LYS A 21 3.443 -10.546 5.231 1.00 0.00 N ATOM 297 CA LYS A 21 4.322 -11.348 6.071 1.00 0.00 C ATOM 298 C LYS A 21 3.507 -12.292 6.949 1.00 0.00 C ATOM 299 O LYS A 21 3.946 -13.403 7.250 1.00 0.00 O ATOM 300 CB LYS A 21 5.216 -10.452 6.934 1.00 0.00 C ATOM 301 CG LYS A 21 4.463 -9.655 7.987 1.00 0.00 C ATOM 302 CD LYS A 21 5.029 -9.887 9.379 1.00 0.00 C ATOM 303 CE LYS A 21 4.739 -8.716 10.302 1.00 0.00 C ATOM 304 NZ LYS A 21 5.792 -7.666 10.215 1.00 0.00 N ATOM 0 H LYS A 21 3.185 -9.643 5.629 1.00 0.00 H new ATOM 0 HA LYS A 21 4.962 -11.945 5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.964 -11.072 7.429 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.753 -9.760 6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.514 -8.593 7.746 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.410 -9.935 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.601 -10.797 9.799 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.106 -10.042 9.314 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.772 -8.283 10.046 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.666 -9.073 11.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.557 -6.885 10.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.711 -8.073 10.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.844 -7.307 9.240 1.00 0.00 H new ATOM 318 N GLN A 22 2.314 -11.856 7.350 1.00 0.00 N ATOM 319 CA GLN A 22 1.449 -12.685 8.181 1.00 0.00 C ATOM 320 C GLN A 22 0.768 -13.762 7.336 1.00 0.00 C ATOM 321 O GLN A 22 0.427 -14.835 7.834 1.00 0.00 O ATOM 322 CB GLN A 22 0.405 -11.825 8.908 1.00 0.00 C ATOM 323 CG GLN A 22 -0.863 -11.570 8.105 1.00 0.00 C ATOM 324 CD GLN A 22 -1.756 -10.522 8.741 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.947 -10.753 8.954 1.00 0.00 O ATOM 326 NE2 GLN A 22 -1.186 -9.363 9.050 1.00 0.00 N ATOM 0 H GLN A 22 1.929 -10.941 7.114 1.00 0.00 H new ATOM 0 HA GLN A 22 2.066 -13.177 8.933 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.136 -12.314 9.844 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.856 -10.867 9.167 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.593 -11.250 7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.418 -12.502 8.004 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.196 -9.214 8.856 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.738 -8.622 9.481 1.00 0.00 H new ATOM 335 N TYR A 23 0.579 -13.466 6.052 1.00 0.00 N ATOM 336 CA TYR A 23 -0.053 -14.404 5.131 1.00 0.00 C ATOM 337 C TYR A 23 0.957 -15.423 4.621 1.00 0.00 C ATOM 338 O TYR A 23 0.638 -16.600 4.452 1.00 0.00 O ATOM 339 CB TYR A 23 -0.667 -13.659 3.945 1.00 0.00 C ATOM 340 CG TYR A 23 -1.962 -12.959 4.269 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.007 -13.636 4.883 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.138 -11.621 3.959 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.193 -12.994 5.177 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.318 -10.970 4.248 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.345 -11.661 4.858 1.00 0.00 C ATOM 346 OH TYR A 23 -5.526 -11.016 5.150 1.00 0.00 O ATOM 0 H TYR A 23 0.856 -12.581 5.626 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.841 -14.926 5.674 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.050 -12.924 3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.841 -14.367 3.134 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.890 -14.680 5.134 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.336 -11.077 3.482 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.998 -13.533 5.654 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.438 -9.926 3.999 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.468 -10.081 4.861 1.00 0.00 H new ATOM 356 N GLY A 24 2.175 -14.958 4.369 1.00 0.00 N ATOM 357 CA GLY A 24 3.214 -15.837 3.872 1.00 0.00 C ATOM 358 C GLY A 24 3.600 -15.534 2.436 1.00 0.00 C ATOM 359 O GLY A 24 4.502 -16.170 1.890 1.00 0.00 O ATOM 0 H GLY A 24 2.461 -13.988 4.500 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.095 -15.747 4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.874 -16.870 3.942 1.00 0.00 H new ATOM 363 N ILE A 25 2.924 -14.564 1.814 1.00 0.00 N ATOM 364 CA ILE A 25 3.229 -14.203 0.427 1.00 0.00 C ATOM 365 C ILE A 25 4.724 -13.917 0.260 1.00 0.00 C ATOM 366 O ILE A 25 5.469 -13.894 1.240 1.00 0.00 O ATOM 367 CB ILE A 25 2.423 -12.976 -0.075 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.194 -12.697 0.797 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.986 -13.196 -1.513 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.249 -11.680 0.187 1.00 0.00 C ATOM 0 H ILE A 25 2.173 -14.022 2.241 1.00 0.00 H new ATOM 0 HA ILE A 25 2.937 -15.062 -0.177 1.00 0.00 H new ATOM 0 HB ILE A 25 3.080 -12.108 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.655 -13.630 0.964 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.522 -12.339 1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.421 -12.330 -1.858 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.865 -13.331 -2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.358 -14.085 -1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.600 -11.527 0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.774 -10.735 0.045 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.107 -12.046 -0.776 1.00 0.00 H new ATOM 382 N GLY A 26 5.164 -13.708 -0.983 1.00 0.00 N ATOM 383 CA GLY A 26 6.569 -13.439 -1.233 1.00 0.00 C ATOM 384 C GLY A 26 6.939 -11.985 -1.009 1.00 0.00 C ATOM 385 O GLY A 26 6.083 -11.104 -1.062 1.00 0.00 O ATOM 0 H GLY A 26 4.574 -13.721 -1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.176 -14.068 -0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.810 -13.716 -2.259 1.00 0.00 H new ATOM 389 N ASP A 27 8.222 -11.736 -0.760 1.00 0.00 N ATOM 390 CA ASP A 27 8.708 -10.380 -0.529 1.00 0.00 C ATOM 391 C ASP A 27 8.561 -9.527 -1.783 1.00 0.00 C ATOM 392 O ASP A 27 8.443 -8.305 -1.698 1.00 0.00 O ATOM 393 CB ASP A 27 10.170 -10.405 -0.083 1.00 0.00 C ATOM 394 CG ASP A 27 10.314 -10.478 1.425 1.00 0.00 C ATOM 395 OD1 ASP A 27 10.300 -11.602 1.969 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.439 -9.411 2.061 1.00 0.00 O ATOM 0 H ASP A 27 8.943 -12.456 -0.713 1.00 0.00 H new ATOM 0 HA ASP A 27 8.103 -9.937 0.262 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.670 -11.262 -0.535 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.674 -9.511 -0.450 1.00 0.00 H new ATOM 401 N TYR A 28 8.548 -10.174 -2.945 1.00 0.00 N ATOM 402 CA TYR A 28 8.392 -9.464 -4.213 1.00 0.00 C ATOM 403 C TYR A 28 7.275 -8.440 -4.107 1.00 0.00 C ATOM 404 O TYR A 28 7.409 -7.290 -4.525 1.00 0.00 O ATOM 405 CB TYR A 28 8.050 -10.445 -5.337 1.00 0.00 C ATOM 406 CG TYR A 28 8.680 -10.073 -6.657 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.898 -8.742 -6.983 1.00 0.00 C ATOM 408 CD2 TYR A 28 9.059 -11.044 -7.574 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.472 -8.385 -8.180 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.637 -10.696 -8.780 1.00 0.00 C ATOM 411 CZ TYR A 28 9.841 -9.364 -9.079 1.00 0.00 C ATOM 412 OH TYR A 28 10.417 -9.011 -10.277 1.00 0.00 O ATOM 0 H TYR A 28 8.643 -11.185 -3.036 1.00 0.00 H new ATOM 0 HA TYR A 28 9.334 -8.964 -4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.380 -11.444 -5.052 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.967 -10.488 -5.457 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.611 -7.972 -6.283 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.900 -12.087 -7.341 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.633 -7.343 -8.415 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.927 -11.462 -9.484 1.00 0.00 H new ATOM 0 HH TYR A 28 10.618 -9.819 -10.794 1.00 0.00 H new ATOM 422 N TYR A 29 6.162 -8.900 -3.564 1.00 0.00 N ATOM 423 CA TYR A 29 4.969 -8.080 -3.407 1.00 0.00 C ATOM 424 C TYR A 29 5.076 -7.090 -2.245 1.00 0.00 C ATOM 425 O TYR A 29 4.412 -6.057 -2.245 1.00 0.00 O ATOM 426 CB TYR A 29 3.749 -8.993 -3.309 1.00 0.00 C ATOM 427 CG TYR A 29 3.769 -10.035 -4.412 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.420 -9.773 -5.620 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.180 -11.279 -4.246 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.477 -10.725 -6.619 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.227 -12.232 -5.245 1.00 0.00 C ATOM 432 CZ TYR A 29 3.877 -11.951 -6.428 1.00 0.00 C ATOM 433 OH TYR A 29 3.931 -12.901 -7.422 1.00 0.00 O ATOM 0 H TYR A 29 6.057 -9.854 -3.218 1.00 0.00 H new ATOM 0 HA TYR A 29 4.858 -7.447 -4.288 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.734 -9.486 -2.337 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.838 -8.399 -3.379 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.886 -8.811 -5.775 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.675 -11.507 -3.319 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.989 -10.510 -7.545 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.757 -13.193 -5.100 1.00 0.00 H new ATOM 0 HH TYR A 29 3.461 -13.709 -7.128 1.00 0.00 H new ATOM 443 N ILE A 30 5.936 -7.362 -1.274 1.00 0.00 N ATOM 444 CA ILE A 30 6.115 -6.415 -0.184 1.00 0.00 C ATOM 445 C ILE A 30 6.924 -5.234 -0.719 1.00 0.00 C ATOM 446 O ILE A 30 6.734 -4.083 -0.315 1.00 0.00 O ATOM 447 CB ILE A 30 6.825 -7.032 1.052 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.343 -6.846 0.983 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.478 -8.501 1.226 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.791 -5.498 1.493 1.00 0.00 C ATOM 0 H ILE A 30 6.506 -8.206 -1.217 1.00 0.00 H new ATOM 0 HA ILE A 30 5.130 -6.101 0.162 1.00 0.00 H new ATOM 0 HB ILE A 30 6.457 -6.493 1.925 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.827 -7.629 1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.673 -6.967 -0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.994 -8.896 2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.402 -8.607 1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.789 -9.056 0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.876 -5.423 1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.332 -4.711 0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.489 -5.384 2.534 1.00 0.00 H new ATOM 462 N LYS A 31 7.823 -5.551 -1.649 1.00 0.00 N ATOM 463 CA LYS A 31 8.683 -4.564 -2.286 1.00 0.00 C ATOM 464 C LYS A 31 7.944 -3.829 -3.396 1.00 0.00 C ATOM 465 O LYS A 31 7.941 -2.599 -3.443 1.00 0.00 O ATOM 466 CB LYS A 31 9.918 -5.250 -2.863 1.00 0.00 C ATOM 467 CG LYS A 31 11.227 -4.570 -2.495 1.00 0.00 C ATOM 468 CD LYS A 31 11.556 -4.750 -1.020 1.00 0.00 C ATOM 469 CE LYS A 31 11.599 -6.220 -0.629 1.00 0.00 C ATOM 470 NZ LYS A 31 12.792 -6.539 0.204 1.00 0.00 N ATOM 0 H LYS A 31 7.973 -6.504 -1.981 1.00 0.00 H new ATOM 0 HA LYS A 31 8.984 -3.837 -1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.945 -6.282 -2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.830 -5.283 -3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.034 -4.981 -3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.163 -3.507 -2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.519 -4.287 -0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.810 -4.234 -0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.693 -6.476 -0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.610 -6.835 -1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.784 -7.550 0.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.657 -6.319 -0.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.769 -5.971 1.075 1.00 0.00 H new ATOM 484 N LEU A 32 7.313 -4.590 -4.292 1.00 0.00 N ATOM 485 CA LEU A 32 6.568 -4.000 -5.399 1.00 0.00 C ATOM 486 C LEU A 32 5.592 -2.933 -4.877 1.00 0.00 C ATOM 487 O LEU A 32 5.152 -2.057 -5.622 1.00 0.00 O ATOM 488 CB LEU A 32 5.862 -5.109 -6.216 1.00 0.00 C ATOM 489 CG LEU A 32 4.359 -5.240 -6.019 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.059 -5.224 -4.545 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.619 -4.127 -6.744 1.00 0.00 C ATOM 0 H LEU A 32 7.304 -5.610 -4.271 1.00 0.00 H new ATOM 0 HA LEU A 32 7.256 -3.494 -6.076 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.054 -4.929 -7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.324 -6.064 -5.966 1.00 0.00 H new ATOM 0 HG LEU A 32 4.016 -6.183 -6.444 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.984 -5.317 -4.391 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.568 -6.057 -4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.407 -4.286 -4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.546 -4.242 -6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.941 -3.162 -6.354 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.839 -4.179 -7.810 1.00 0.00 H new ATOM 503 N ILE A 33 5.280 -3.013 -3.578 1.00 0.00 N ATOM 504 CA ILE A 33 4.388 -2.067 -2.924 1.00 0.00 C ATOM 505 C ILE A 33 5.105 -0.739 -2.696 1.00 0.00 C ATOM 506 O ILE A 33 4.650 0.313 -3.145 1.00 0.00 O ATOM 507 CB ILE A 33 3.888 -2.650 -1.574 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.666 -3.539 -1.822 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.570 -1.560 -0.552 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.917 -3.939 -0.566 1.00 0.00 C ATOM 0 H ILE A 33 5.642 -3.737 -2.957 1.00 0.00 H new ATOM 0 HA ILE A 33 3.527 -1.891 -3.568 1.00 0.00 H new ATOM 0 HB ILE A 33 4.693 -3.248 -1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.980 -3.015 -2.488 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.988 -4.442 -2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.225 -2.019 0.374 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.467 -0.974 -0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.791 -0.908 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.067 -4.567 -0.834 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.584 -4.493 0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.561 -3.045 -0.055 1.00 0.00 H new ATOM 522 N ASN A 34 6.230 -0.802 -1.993 1.00 0.00 N ATOM 523 CA ASN A 34 7.019 0.389 -1.694 1.00 0.00 C ATOM 524 C ASN A 34 7.341 1.182 -2.962 1.00 0.00 C ATOM 525 O ASN A 34 7.612 2.382 -2.898 1.00 0.00 O ATOM 526 CB ASN A 34 8.314 -0.010 -0.986 1.00 0.00 C ATOM 527 CG ASN A 34 8.713 0.980 0.091 1.00 0.00 C ATOM 528 OD1 ASN A 34 7.861 1.599 0.730 1.00 0.00 O ATOM 529 ND2 ASN A 34 10.016 1.135 0.298 1.00 0.00 N ATOM 0 H ASN A 34 6.618 -1.668 -1.618 1.00 0.00 H new ATOM 0 HA ASN A 34 6.427 1.029 -1.040 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.192 -0.997 -0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.117 -0.088 -1.719 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.345 1.787 1.010 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.687 0.602 -0.255 1.00 0.00 H new ATOM 536 N ASN A 35 7.319 0.508 -4.108 1.00 0.00 N ATOM 537 CA ASN A 35 7.618 1.155 -5.383 1.00 0.00 C ATOM 538 C ASN A 35 6.556 2.192 -5.749 1.00 0.00 C ATOM 539 O ASN A 35 6.834 3.144 -6.477 1.00 0.00 O ATOM 540 CB ASN A 35 7.729 0.107 -6.493 1.00 0.00 C ATOM 541 CG ASN A 35 9.042 0.199 -7.246 1.00 0.00 C ATOM 542 OD1 ASN A 35 9.299 1.173 -7.955 1.00 0.00 O ATOM 543 ND2 ASN A 35 9.882 -0.818 -7.095 1.00 0.00 N ATOM 0 H ASN A 35 7.098 -0.485 -4.181 1.00 0.00 H new ATOM 0 HA ASN A 35 8.571 1.673 -5.277 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.631 -0.889 -6.060 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.903 0.234 -7.192 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.781 -0.812 -7.576 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.628 -1.605 -6.498 1.00 0.00 H new ATOM 550 N ALA A 36 5.341 2.000 -5.247 1.00 0.00 N ATOM 551 CA ALA A 36 4.243 2.921 -5.532 1.00 0.00 C ATOM 552 C ALA A 36 4.553 4.330 -5.050 1.00 0.00 C ATOM 553 O ALA A 36 5.308 4.525 -4.096 1.00 0.00 O ATOM 554 CB ALA A 36 2.955 2.419 -4.906 1.00 0.00 C ATOM 0 H ALA A 36 5.090 1.218 -4.642 1.00 0.00 H new ATOM 0 HA ALA A 36 4.118 2.962 -6.614 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.147 3.116 -5.127 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.710 1.438 -5.314 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.081 2.341 -3.826 1.00 0.00 H new ATOM 560 N LYS A 37 3.963 5.310 -5.723 1.00 0.00 N ATOM 561 CA LYS A 37 4.165 6.711 -5.382 1.00 0.00 C ATOM 562 C LYS A 37 3.008 7.234 -4.535 1.00 0.00 C ATOM 563 O LYS A 37 3.201 8.055 -3.638 1.00 0.00 O ATOM 564 CB LYS A 37 4.299 7.539 -6.656 1.00 0.00 C ATOM 565 CG LYS A 37 5.581 7.269 -7.429 1.00 0.00 C ATOM 566 CD LYS A 37 6.807 7.374 -6.535 1.00 0.00 C ATOM 567 CE LYS A 37 7.266 6.013 -6.054 1.00 0.00 C ATOM 568 NZ LYS A 37 7.729 6.047 -4.639 1.00 0.00 N ATOM 0 H LYS A 37 3.337 5.158 -6.513 1.00 0.00 H new ATOM 0 HA LYS A 37 5.082 6.798 -4.799 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.446 7.335 -7.303 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.257 8.597 -6.397 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.537 6.274 -7.871 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.667 7.980 -8.251 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.616 7.859 -7.082 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.579 8.006 -5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.447 5.300 -6.150 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.075 5.657 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.646 5.562 -4.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.833 7.035 -4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.032 5.568 -4.034 1.00 0.00 H new ATOM 582 N THR A 38 1.808 6.742 -4.823 1.00 0.00 N ATOM 583 CA THR A 38 0.615 7.141 -4.088 1.00 0.00 C ATOM 584 C THR A 38 0.379 6.176 -2.927 1.00 0.00 C ATOM 585 O THR A 38 1.334 5.631 -2.375 1.00 0.00 O ATOM 586 CB THR A 38 -0.596 7.167 -5.025 1.00 0.00 C ATOM 587 OG1 THR A 38 -1.027 5.851 -5.323 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.323 7.869 -6.338 1.00 0.00 C ATOM 0 H THR A 38 1.636 6.063 -5.564 1.00 0.00 H new ATOM 0 HA THR A 38 0.758 8.144 -3.686 1.00 0.00 H new ATOM 0 HB THR A 38 -1.365 7.723 -4.488 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.802 5.888 -5.921 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.222 7.851 -6.954 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.036 8.903 -6.145 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.486 7.359 -6.862 1.00 0.00 H new ATOM 596 N VAL A 39 -0.881 5.953 -2.554 1.00 0.00 N ATOM 597 CA VAL A 39 -1.180 5.039 -1.463 1.00 0.00 C ATOM 598 C VAL A 39 -2.389 4.155 -1.760 1.00 0.00 C ATOM 599 O VAL A 39 -2.365 2.953 -1.498 1.00 0.00 O ATOM 600 CB VAL A 39 -1.384 5.775 -0.129 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.835 6.131 0.109 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.860 4.909 0.992 1.00 0.00 C ATOM 0 H VAL A 39 -1.697 6.387 -2.986 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.305 4.396 -1.369 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.833 6.715 -0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.931 6.649 1.063 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.187 6.780 -0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.434 5.221 0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.000 5.422 1.944 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.403 3.964 1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.201 4.715 0.837 1.00 0.00 H new ATOM 612 N GLU A 40 -3.447 4.752 -2.301 1.00 0.00 N ATOM 613 CA GLU A 40 -4.661 4.005 -2.622 1.00 0.00 C ATOM 614 C GLU A 40 -4.331 2.730 -3.391 1.00 0.00 C ATOM 615 O GLU A 40 -5.009 1.713 -3.250 1.00 0.00 O ATOM 616 CB GLU A 40 -5.621 4.872 -3.426 1.00 0.00 C ATOM 617 CG GLU A 40 -7.061 4.804 -2.938 1.00 0.00 C ATOM 618 CD GLU A 40 -7.945 5.855 -3.574 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.425 6.941 -3.905 1.00 0.00 O ATOM 620 OE2 GLU A 40 -9.157 5.595 -3.742 1.00 0.00 O ATOM 0 H GLU A 40 -3.490 5.746 -2.526 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.142 3.723 -1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.282 5.907 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.586 4.565 -4.471 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.467 3.816 -3.153 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.079 4.927 -1.855 1.00 0.00 H new ATOM 627 N GLY A 41 -3.277 2.791 -4.196 1.00 0.00 N ATOM 628 CA GLY A 41 -2.867 1.632 -4.962 1.00 0.00 C ATOM 629 C GLY A 41 -1.944 0.730 -4.169 1.00 0.00 C ATOM 630 O GLY A 41 -1.970 -0.488 -4.323 1.00 0.00 O ATOM 0 H GLY A 41 -2.700 3.621 -4.331 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.749 1.070 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.363 1.958 -5.872 1.00 0.00 H new ATOM 634 N VAL A 42 -1.128 1.337 -3.315 1.00 0.00 N ATOM 635 CA VAL A 42 -0.189 0.595 -2.485 1.00 0.00 C ATOM 636 C VAL A 42 -0.893 -0.461 -1.637 1.00 0.00 C ATOM 637 O VAL A 42 -0.473 -1.618 -1.591 1.00 0.00 O ATOM 638 CB VAL A 42 0.592 1.532 -1.549 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.616 0.739 -0.769 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.266 2.646 -2.333 1.00 0.00 C ATOM 0 H VAL A 42 -1.099 2.348 -3.180 1.00 0.00 H new ATOM 0 HA VAL A 42 0.501 0.103 -3.171 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.109 1.991 -0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.167 1.407 -0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.111 -0.024 -0.176 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.310 0.261 -1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.812 3.295 -1.648 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.960 2.215 -3.054 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.510 3.229 -2.860 1.00 0.00 H new ATOM 650 N GLU A 43 -1.956 -0.054 -0.957 1.00 0.00 N ATOM 651 CA GLU A 43 -2.708 -0.969 -0.101 1.00 0.00 C ATOM 652 C GLU A 43 -3.438 -2.013 -0.935 1.00 0.00 C ATOM 653 O GLU A 43 -3.244 -3.214 -0.753 1.00 0.00 O ATOM 654 CB GLU A 43 -3.710 -0.203 0.772 1.00 0.00 C ATOM 655 CG GLU A 43 -4.201 1.095 0.151 1.00 0.00 C ATOM 656 CD GLU A 43 -5.383 1.687 0.892 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.440 1.542 2.131 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.253 2.296 0.234 1.00 0.00 O ATOM 0 H GLU A 43 -2.318 0.899 -0.979 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.995 -1.476 0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.567 -0.845 0.973 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.245 0.018 1.733 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.386 1.818 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.482 0.913 -0.886 1.00 0.00 H new ATOM 665 N SER A 44 -4.270 -1.547 -1.856 1.00 0.00 N ATOM 666 CA SER A 44 -5.020 -2.439 -2.725 1.00 0.00 C ATOM 667 C SER A 44 -4.073 -3.299 -3.558 1.00 0.00 C ATOM 668 O SER A 44 -4.443 -4.376 -4.025 1.00 0.00 O ATOM 669 CB SER A 44 -5.941 -1.626 -3.635 1.00 0.00 C ATOM 670 OG SER A 44 -7.252 -2.165 -3.648 1.00 0.00 O ATOM 0 H SER A 44 -4.442 -0.555 -2.020 1.00 0.00 H new ATOM 0 HA SER A 44 -5.627 -3.101 -2.107 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.973 -0.591 -3.294 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.539 -1.615 -4.648 1.00 0.00 H new ATOM 0 HG SER A 44 -7.821 -1.626 -4.236 1.00 0.00 H new ATOM 676 N LEU A 45 -2.845 -2.814 -3.734 1.00 0.00 N ATOM 677 CA LEU A 45 -1.834 -3.535 -4.501 1.00 0.00 C ATOM 678 C LEU A 45 -1.646 -4.944 -3.950 1.00 0.00 C ATOM 679 O LEU A 45 -1.849 -5.929 -4.660 1.00 0.00 O ATOM 680 CB LEU A 45 -0.502 -2.772 -4.462 1.00 0.00 C ATOM 681 CG LEU A 45 -0.104 -2.019 -5.744 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.004 -2.750 -6.483 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.294 -1.756 -6.662 1.00 0.00 C ATOM 0 H LEU A 45 -2.527 -1.922 -3.354 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.172 -3.611 -5.535 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.544 -2.053 -3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.290 -3.481 -4.223 1.00 0.00 H new ATOM 0 HG LEU A 45 0.273 -1.045 -5.433 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.266 -2.197 -7.385 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.880 -2.830 -5.839 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.662 -3.748 -6.756 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.957 -1.223 -7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.743 -2.705 -6.957 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.033 -1.153 -6.135 1.00 0.00 H new ATOM 694 N LYS A 46 -1.264 -5.032 -2.681 1.00 0.00 N ATOM 695 CA LYS A 46 -1.061 -6.324 -2.041 1.00 0.00 C ATOM 696 C LYS A 46 -2.397 -7.051 -1.887 1.00 0.00 C ATOM 697 O LYS A 46 -2.501 -8.249 -2.131 1.00 0.00 O ATOM 698 CB LYS A 46 -0.354 -6.145 -0.685 1.00 0.00 C ATOM 699 CG LYS A 46 -0.901 -7.004 0.450 1.00 0.00 C ATOM 700 CD LYS A 46 -2.110 -6.356 1.109 1.00 0.00 C ATOM 701 CE LYS A 46 -2.503 -7.076 2.388 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.027 -6.136 3.417 1.00 0.00 N ATOM 0 H LYS A 46 -1.090 -4.228 -2.078 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.417 -6.938 -2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.705 -6.371 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.423 -5.097 -0.392 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.178 -7.985 0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.121 -7.163 1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.888 -5.312 1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.950 -6.362 0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.260 -7.827 2.163 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.638 -7.605 2.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.768 -6.608 3.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.253 -5.845 4.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.426 -5.297 2.950 1.00 0.00 H new ATOM 716 N ASN A 47 -3.424 -6.319 -1.489 1.00 0.00 N ATOM 717 CA ASN A 47 -4.745 -6.911 -1.319 1.00 0.00 C ATOM 718 C ASN A 47 -5.230 -7.502 -2.638 1.00 0.00 C ATOM 719 O ASN A 47 -6.000 -8.462 -2.656 1.00 0.00 O ATOM 720 CB ASN A 47 -5.742 -5.869 -0.809 1.00 0.00 C ATOM 721 CG ASN A 47 -7.120 -6.453 -0.568 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.286 -7.369 0.237 1.00 0.00 O ATOM 723 ND2 ASN A 47 -8.116 -5.925 -1.269 1.00 0.00 N ATOM 0 H ASN A 47 -3.372 -5.322 -1.279 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.673 -7.709 -0.580 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.367 -5.436 0.118 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.816 -5.057 -1.533 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -9.066 -6.278 -1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.932 -5.166 -1.925 1.00 0.00 H new ATOM 730 N GLU A 48 -4.753 -6.932 -3.738 1.00 0.00 N ATOM 731 CA GLU A 48 -5.119 -7.413 -5.065 1.00 0.00 C ATOM 732 C GLU A 48 -4.316 -8.662 -5.397 1.00 0.00 C ATOM 733 O GLU A 48 -4.818 -9.591 -6.029 1.00 0.00 O ATOM 734 CB GLU A 48 -4.873 -6.332 -6.118 1.00 0.00 C ATOM 735 CG GLU A 48 -6.088 -5.460 -6.391 1.00 0.00 C ATOM 736 CD GLU A 48 -5.796 -4.343 -7.374 1.00 0.00 C ATOM 737 OE1 GLU A 48 -5.107 -3.376 -6.986 1.00 0.00 O ATOM 738 OE2 GLU A 48 -6.256 -4.435 -8.531 1.00 0.00 O ATOM 0 H GLU A 48 -4.113 -6.138 -3.738 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.181 -7.657 -5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.048 -5.699 -5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.561 -6.807 -7.048 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.895 -6.080 -6.781 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.440 -5.031 -5.453 1.00 0.00 H new ATOM 745 N ILE A 49 -3.069 -8.684 -4.938 1.00 0.00 N ATOM 746 CA ILE A 49 -2.198 -9.831 -5.159 1.00 0.00 C ATOM 747 C ILE A 49 -2.735 -11.036 -4.398 1.00 0.00 C ATOM 748 O ILE A 49 -2.533 -12.185 -4.790 1.00 0.00 O ATOM 749 CB ILE A 49 -0.737 -9.541 -4.722 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.590 -9.525 -3.192 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.266 -8.219 -5.312 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.715 -10.090 -2.702 1.00 0.00 C ATOM 0 H ILE A 49 -2.640 -7.922 -4.412 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.187 -10.041 -6.229 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.111 -10.348 -5.103 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.687 -8.499 -2.838 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.409 -10.093 -2.752 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.760 -8.026 -4.999 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.310 -8.270 -6.400 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.910 -7.413 -4.960 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.745 -10.045 -1.613 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.807 -11.127 -3.025 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.540 -9.508 -3.112 1.00 0.00 H new ATOM 764 N LEU A 50 -3.427 -10.745 -3.303 1.00 0.00 N ATOM 765 CA LEU A 50 -4.017 -11.767 -2.461 1.00 0.00 C ATOM 766 C LEU A 50 -5.319 -12.267 -3.069 1.00 0.00 C ATOM 767 O LEU A 50 -5.667 -13.440 -2.936 1.00 0.00 O ATOM 768 CB LEU A 50 -4.247 -11.198 -1.062 1.00 0.00 C ATOM 769 CG LEU A 50 -2.966 -10.940 -0.269 1.00 0.00 C ATOM 770 CD1 LEU A 50 -3.075 -9.648 0.520 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.659 -12.113 0.650 1.00 0.00 C ATOM 0 H LEU A 50 -3.592 -9.793 -2.978 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.337 -12.616 -2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.801 -10.263 -1.149 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.875 -11.889 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.141 -10.837 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.153 -9.483 1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.239 -8.816 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.912 -9.716 1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.744 -11.910 1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.484 -12.254 1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.529 -13.017 0.055 1.00 0.00 H new ATOM 783 N LYS A 51 -6.022 -11.377 -3.762 1.00 0.00 N ATOM 784 CA LYS A 51 -7.267 -11.747 -4.417 1.00 0.00 C ATOM 785 C LYS A 51 -6.993 -12.783 -5.503 1.00 0.00 C ATOM 786 O LYS A 51 -7.894 -13.506 -5.930 1.00 0.00 O ATOM 787 CB LYS A 51 -7.938 -10.512 -5.024 1.00 0.00 C ATOM 788 CG LYS A 51 -9.270 -10.809 -5.691 1.00 0.00 C ATOM 789 CD LYS A 51 -9.694 -9.679 -6.617 1.00 0.00 C ATOM 790 CE LYS A 51 -11.187 -9.721 -6.900 1.00 0.00 C ATOM 791 NZ LYS A 51 -11.991 -9.698 -5.647 1.00 0.00 N ATOM 0 H LYS A 51 -5.751 -10.401 -3.883 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.940 -12.177 -3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.091 -9.770 -4.240 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.265 -10.067 -5.757 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.195 -11.737 -6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.034 -10.962 -4.929 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.435 -8.721 -6.166 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.143 -9.749 -7.555 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.462 -8.870 -7.524 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.424 -10.621 -7.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.935 -9.311 -5.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.085 -10.665 -5.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.515 -9.102 -4.940 1.00 0.00 H new ATOM 805 N ALA A 52 -5.737 -12.849 -5.942 1.00 0.00 N ATOM 806 CA ALA A 52 -5.330 -13.793 -6.972 1.00 0.00 C ATOM 807 C ALA A 52 -3.861 -14.174 -6.814 1.00 0.00 C ATOM 808 O ALA A 52 -2.991 -13.627 -7.493 1.00 0.00 O ATOM 809 CB ALA A 52 -5.574 -13.202 -8.351 1.00 0.00 C ATOM 0 H ALA A 52 -4.983 -12.255 -5.596 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.929 -14.697 -6.862 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.266 -13.917 -9.113 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.635 -12.980 -8.469 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.997 -12.284 -8.461 1.00 0.00 H new