USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 37 ASN : amide:sc= -0.158 K(o=-0.18,f=-1.7!) USER MOD Set 1.2: A 40 GLN : amide:sc= -0.0218 K(o=-0.18,f=-1.7) USER MOD Set 2.1: A 9 THR OG1 : rot 31:sc= 0.0474 USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 157:sc= -2.9 (180deg=-4.38!) USER MOD Single : A 15 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.39) USER MOD Single : A 19 MET CE :methyl -158:sc= -0.171 (180deg=-1.18) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.42 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -2.13! C(o=-2.1!,f=-2.9!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= -6.42 X(o=-6.4,f=-6.8!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 43 THR OG1 : rot 86:sc= 1.33 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.658 F(o=-2.9!,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.342 6.622 -1.623 1.00 0.00 N ATOM 84 CA THR A 9 -4.612 5.281 -1.120 1.00 0.00 C ATOM 85 C THR A 9 -5.434 4.474 -2.118 1.00 0.00 C ATOM 86 O THR A 9 -5.087 3.341 -2.450 1.00 0.00 O ATOM 87 CB THR A 9 -5.359 5.326 0.226 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.613 6.095 1.176 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.584 3.922 0.767 1.00 0.00 C ATOM 0 HA THR A 9 -3.646 4.798 -0.975 1.00 0.00 H new ATOM 0 HB THR A 9 -6.329 5.795 0.062 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.111 6.795 0.708 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.113 3.979 1.718 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.178 3.349 0.055 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.622 3.431 0.916 1.00 0.00 H new ATOM 97 N ALA A 10 -6.524 5.065 -2.595 1.00 0.00 N ATOM 98 CA ALA A 10 -7.394 4.402 -3.558 1.00 0.00 C ATOM 99 C ALA A 10 -6.601 3.907 -4.763 1.00 0.00 C ATOM 100 O ALA A 10 -6.726 2.751 -5.168 1.00 0.00 O ATOM 101 CB ALA A 10 -8.503 5.343 -4.004 1.00 0.00 C ATOM 0 H ALA A 10 -6.826 6.003 -2.330 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.842 3.537 -3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.145 4.834 -4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.094 5.644 -3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.066 6.226 -4.470 1.00 0.00 H new ATOM 107 N ALA A 11 -5.787 4.789 -5.333 1.00 0.00 N ATOM 108 CA ALA A 11 -4.973 4.440 -6.491 1.00 0.00 C ATOM 109 C ALA A 11 -4.358 3.054 -6.333 1.00 0.00 C ATOM 110 O ALA A 11 -4.490 2.200 -7.211 1.00 0.00 O ATOM 111 CB ALA A 11 -3.884 5.481 -6.704 1.00 0.00 C ATOM 0 H ALA A 11 -5.674 5.750 -5.012 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.621 4.423 -7.367 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.284 5.208 -7.572 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.341 6.456 -6.871 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.246 5.526 -5.821 1.00 0.00 H new ATOM 117 N LEU A 12 -3.684 2.835 -5.209 1.00 0.00 N ATOM 118 CA LEU A 12 -3.047 1.552 -4.935 1.00 0.00 C ATOM 119 C LEU A 12 -4.085 0.498 -4.560 1.00 0.00 C ATOM 120 O LEU A 12 -4.152 -0.566 -5.174 1.00 0.00 O ATOM 121 CB LEU A 12 -2.022 1.698 -3.809 1.00 0.00 C ATOM 122 CG LEU A 12 -0.705 2.377 -4.185 1.00 0.00 C ATOM 123 CD1 LEU A 12 -0.842 3.889 -4.107 1.00 0.00 C ATOM 124 CD2 LEU A 12 0.421 1.894 -3.281 1.00 0.00 C ATOM 0 H LEU A 12 -3.565 3.530 -4.472 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.537 1.227 -5.842 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.481 2.264 -2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.797 0.706 -3.418 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.460 2.108 -5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.106 4.355 -4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.619 4.220 -4.796 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.111 4.178 -3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.351 2.388 -3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.183 2.133 -2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.536 0.815 -3.388 1.00 0.00 H new ATOM 136 N MET A 13 -4.892 0.804 -3.550 1.00 0.00 N ATOM 137 CA MET A 13 -5.929 -0.116 -3.096 1.00 0.00 C ATOM 138 C MET A 13 -6.589 -0.818 -4.278 1.00 0.00 C ATOM 139 O MET A 13 -7.113 -1.923 -4.142 1.00 0.00 O ATOM 140 CB MET A 13 -6.984 0.634 -2.280 1.00 0.00 C ATOM 141 CG MET A 13 -6.677 0.686 -0.792 1.00 0.00 C ATOM 142 SD MET A 13 -7.370 -0.712 0.111 1.00 0.00 S ATOM 143 CE MET A 13 -5.897 -1.385 0.875 1.00 0.00 C ATOM 0 H MET A 13 -4.848 1.681 -3.031 1.00 0.00 H new ATOM 0 HA MET A 13 -5.459 -0.870 -2.465 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.070 1.652 -2.661 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.952 0.156 -2.426 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.597 0.706 -0.649 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.071 1.613 -0.376 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.176 -1.965 1.755 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.381 -2.030 0.164 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.236 -0.570 1.172 1.00 0.00 H new ATOM 153 N ALA A 14 -6.558 -0.170 -5.438 1.00 0.00 N ATOM 154 CA ALA A 14 -7.151 -0.734 -6.644 1.00 0.00 C ATOM 155 C ALA A 14 -6.184 -1.687 -7.338 1.00 0.00 C ATOM 156 O ALA A 14 -6.529 -2.831 -7.634 1.00 0.00 O ATOM 157 CB ALA A 14 -7.574 0.377 -7.594 1.00 0.00 C ATOM 0 H ALA A 14 -6.128 0.746 -5.568 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.034 -1.303 -6.353 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.015 -0.059 -8.490 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.307 1.016 -7.103 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.703 0.971 -7.870 1.00 0.00 H new ATOM 163 N HIS A 15 -4.971 -1.207 -7.596 1.00 0.00 N ATOM 164 CA HIS A 15 -3.953 -2.017 -8.257 1.00 0.00 C ATOM 165 C HIS A 15 -3.929 -3.431 -7.684 1.00 0.00 C ATOM 166 O HIS A 15 -4.075 -4.411 -8.417 1.00 0.00 O ATOM 167 CB HIS A 15 -2.577 -1.368 -8.104 1.00 0.00 C ATOM 168 CG HIS A 15 -2.281 -0.338 -9.150 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.558 -0.523 -10.488 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.730 0.894 -9.048 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.189 0.550 -11.164 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.684 1.425 -10.314 1.00 0.00 N ATOM 0 H HIS A 15 -4.669 -0.262 -7.358 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.202 -2.077 -9.317 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.511 -0.904 -7.120 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.812 -2.144 -8.143 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.390 1.371 -8.141 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.284 0.688 -12.231 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.319 2.346 -10.558 1.00 0.00 H new ATOM 181 N LEU A 16 -3.743 -3.530 -6.373 1.00 0.00 N ATOM 182 CA LEU A 16 -3.699 -4.825 -5.702 1.00 0.00 C ATOM 183 C LEU A 16 -4.986 -5.607 -5.942 1.00 0.00 C ATOM 184 O LEU A 16 -4.952 -6.787 -6.289 1.00 0.00 O ATOM 185 CB LEU A 16 -3.475 -4.636 -4.200 1.00 0.00 C ATOM 186 CG LEU A 16 -2.145 -4.000 -3.794 1.00 0.00 C ATOM 187 CD1 LEU A 16 -2.294 -3.241 -2.485 1.00 0.00 C ATOM 188 CD2 LEU A 16 -1.061 -5.061 -3.678 1.00 0.00 C ATOM 0 H LEU A 16 -3.620 -2.729 -5.753 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.868 -5.394 -6.118 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.284 -4.020 -3.807 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.552 -5.610 -3.716 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.851 -3.292 -4.569 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.338 -2.795 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.040 -2.455 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.611 -3.928 -1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.121 -4.591 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.348 -5.793 -2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.936 -5.560 -4.639 1.00 0.00 H new ATOM 200 N PHE A 17 -6.120 -4.940 -5.757 1.00 0.00 N ATOM 201 CA PHE A 17 -7.420 -5.572 -5.954 1.00 0.00 C ATOM 202 C PHE A 17 -7.529 -6.164 -7.356 1.00 0.00 C ATOM 203 O PHE A 17 -8.381 -7.012 -7.618 1.00 0.00 O ATOM 204 CB PHE A 17 -8.543 -4.559 -5.727 1.00 0.00 C ATOM 205 CG PHE A 17 -9.020 -4.501 -4.304 1.00 0.00 C ATOM 206 CD1 PHE A 17 -8.138 -4.216 -3.275 1.00 0.00 C ATOM 207 CD2 PHE A 17 -10.351 -4.732 -3.996 1.00 0.00 C ATOM 208 CE1 PHE A 17 -8.574 -4.163 -1.965 1.00 0.00 C ATOM 209 CE2 PHE A 17 -10.793 -4.681 -2.687 1.00 0.00 C ATOM 210 CZ PHE A 17 -9.904 -4.395 -1.670 1.00 0.00 C ATOM 0 H PHE A 17 -6.166 -3.962 -5.471 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.517 -6.380 -5.229 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.195 -3.570 -6.026 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.384 -4.810 -6.374 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.097 -4.033 -3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.051 -4.954 -4.788 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.876 -3.940 -1.172 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.833 -4.865 -2.460 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.247 -4.353 -0.647 1.00 0.00 H new ATOM 220 N GLU A 18 -6.660 -5.710 -8.254 1.00 0.00 N ATOM 221 CA GLU A 18 -6.660 -6.193 -9.629 1.00 0.00 C ATOM 222 C GLU A 18 -5.572 -7.243 -9.837 1.00 0.00 C ATOM 223 O GLU A 18 -5.664 -8.079 -10.736 1.00 0.00 O ATOM 224 CB GLU A 18 -6.453 -5.030 -10.602 1.00 0.00 C ATOM 225 CG GLU A 18 -7.537 -3.969 -10.521 1.00 0.00 C ATOM 226 CD GLU A 18 -7.379 -2.891 -11.576 1.00 0.00 C ATOM 227 OE1 GLU A 18 -6.474 -2.044 -11.426 1.00 0.00 O ATOM 228 OE2 GLU A 18 -8.160 -2.895 -12.550 1.00 0.00 O ATOM 0 H GLU A 18 -5.947 -5.008 -8.053 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.628 -6.654 -9.825 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.487 -4.567 -10.401 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.414 -5.421 -11.619 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.512 -4.442 -10.634 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.518 -3.510 -9.532 1.00 0.00 H new ATOM 235 N MET A 19 -4.542 -7.194 -8.998 1.00 0.00 N ATOM 236 CA MET A 19 -3.437 -8.141 -9.089 1.00 0.00 C ATOM 237 C MET A 19 -3.836 -9.498 -8.519 1.00 0.00 C ATOM 238 O MET A 19 -3.158 -10.500 -8.743 1.00 0.00 O ATOM 239 CB MET A 19 -2.213 -7.602 -8.345 1.00 0.00 C ATOM 240 CG MET A 19 -1.435 -6.559 -9.131 1.00 0.00 C ATOM 241 SD MET A 19 0.144 -6.147 -8.364 1.00 0.00 S ATOM 242 CE MET A 19 -0.060 -4.388 -8.094 1.00 0.00 C ATOM 0 H MET A 19 -4.450 -6.509 -8.248 1.00 0.00 H new ATOM 0 HA MET A 19 -3.186 -8.269 -10.142 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.536 -7.166 -7.399 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.550 -8.433 -8.104 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.258 -6.928 -10.141 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.037 -5.655 -9.223 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.919 -3.918 -8.001 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.594 -3.950 -8.937 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.629 -4.224 -7.179 1.00 0.00 H new ATOM 252 N GLY A 20 -4.941 -9.523 -7.780 1.00 0.00 N ATOM 253 CA GLY A 20 -5.410 -10.763 -7.190 1.00 0.00 C ATOM 254 C GLY A 20 -5.549 -10.671 -5.683 1.00 0.00 C ATOM 255 O GLY A 20 -6.107 -11.567 -5.048 1.00 0.00 O ATOM 0 H GLY A 20 -5.519 -8.707 -7.580 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.374 -11.027 -7.625 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.716 -11.566 -7.440 1.00 0.00 H new ATOM 259 N PHE A 21 -5.041 -9.586 -5.108 1.00 0.00 N ATOM 260 CA PHE A 21 -5.109 -9.382 -3.666 1.00 0.00 C ATOM 261 C PHE A 21 -6.408 -8.684 -3.276 1.00 0.00 C ATOM 262 O PHE A 21 -6.600 -7.501 -3.560 1.00 0.00 O ATOM 263 CB PHE A 21 -3.911 -8.557 -3.190 1.00 0.00 C ATOM 264 CG PHE A 21 -2.585 -9.147 -3.576 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.128 -10.310 -2.976 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.795 -8.539 -4.537 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.909 -10.856 -3.329 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.574 -9.081 -4.895 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.130 -10.240 -4.289 1.00 0.00 C ATOM 0 H PHE A 21 -4.578 -8.834 -5.619 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.084 -10.359 -3.184 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.986 -7.551 -3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.955 -8.460 -2.105 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.732 -10.795 -2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.136 -7.631 -5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.566 -11.764 -2.855 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.032 -8.598 -5.648 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.824 -10.664 -4.565 1.00 0.00 H new ATOM 279 N CYS A 22 -7.298 -9.426 -2.625 1.00 0.00 N ATOM 280 CA CYS A 22 -8.581 -8.880 -2.197 1.00 0.00 C ATOM 281 C CYS A 22 -8.466 -8.239 -0.818 1.00 0.00 C ATOM 282 O CYS A 22 -8.995 -7.153 -0.581 1.00 0.00 O ATOM 283 CB CYS A 22 -9.645 -9.979 -2.175 1.00 0.00 C ATOM 284 SG CYS A 22 -9.272 -11.344 -1.050 1.00 0.00 S ATOM 0 H CYS A 22 -7.155 -10.406 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.878 -8.112 -2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.601 -9.539 -1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.764 -10.375 -3.183 1.00 0.00 H new ATOM 0 HG CYS A 22 -10.230 -12.221 -1.100 1.00 0.00 H new ATOM 290 N ASP A 23 -7.774 -8.919 0.089 1.00 0.00 N ATOM 291 CA ASP A 23 -7.590 -8.417 1.446 1.00 0.00 C ATOM 292 C ASP A 23 -7.308 -6.918 1.437 1.00 0.00 C ATOM 293 O ASP A 23 -6.369 -6.456 0.787 1.00 0.00 O ATOM 294 CB ASP A 23 -6.445 -9.159 2.136 1.00 0.00 C ATOM 295 CG ASP A 23 -6.727 -10.640 2.295 1.00 0.00 C ATOM 296 OD1 ASP A 23 -6.667 -11.367 1.281 1.00 0.00 O ATOM 297 OD2 ASP A 23 -7.008 -11.072 3.433 1.00 0.00 O ATOM 0 H ASP A 23 -7.331 -9.820 -0.091 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.512 -8.592 2.000 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.530 -9.026 1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.269 -8.718 3.117 1.00 0.00 H new ATOM 302 N ARG A 24 -8.128 -6.162 2.160 1.00 0.00 N ATOM 303 CA ARG A 24 -7.969 -4.715 2.233 1.00 0.00 C ATOM 304 C ARG A 24 -7.132 -4.321 3.447 1.00 0.00 C ATOM 305 O ARG A 24 -5.992 -3.878 3.309 1.00 0.00 O ATOM 306 CB ARG A 24 -9.337 -4.033 2.299 1.00 0.00 C ATOM 307 CG ARG A 24 -9.259 -2.537 2.559 1.00 0.00 C ATOM 308 CD ARG A 24 -10.507 -1.821 2.068 1.00 0.00 C ATOM 309 NE ARG A 24 -10.393 -0.371 2.199 1.00 0.00 N ATOM 310 CZ ARG A 24 -11.420 0.462 2.066 1.00 0.00 C ATOM 311 NH1 ARG A 24 -12.630 -0.010 1.800 1.00 0.00 N ATOM 312 NH2 ARG A 24 -11.237 1.769 2.200 1.00 0.00 N ATOM 0 H ARG A 24 -8.910 -6.528 2.704 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.450 -4.385 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.864 -4.203 1.360 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.929 -4.500 3.086 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.132 -2.358 3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.382 -2.125 2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.685 -2.078 1.024 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.371 -2.169 2.634 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.475 0.024 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.774 -1.014 1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.417 0.631 1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.307 2.135 2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.026 2.408 2.098 1.00 0.00 H new ATOM 326 N GLN A 25 -7.708 -4.484 4.634 1.00 0.00 N ATOM 327 CA GLN A 25 -7.015 -4.144 5.871 1.00 0.00 C ATOM 328 C GLN A 25 -5.522 -4.433 5.756 1.00 0.00 C ATOM 329 O GLN A 25 -4.689 -3.565 6.019 1.00 0.00 O ATOM 330 CB GLN A 25 -7.609 -4.926 7.044 1.00 0.00 C ATOM 331 CG GLN A 25 -7.580 -6.433 6.848 1.00 0.00 C ATOM 332 CD GLN A 25 -8.449 -7.168 7.850 1.00 0.00 C ATOM 333 OE1 GLN A 25 -9.517 -7.677 7.507 1.00 0.00 O ATOM 334 NE2 GLN A 25 -7.995 -7.228 9.096 1.00 0.00 N ATOM 0 H GLN A 25 -8.651 -4.849 4.765 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.147 -3.077 6.050 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.060 -4.676 7.952 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.640 -4.608 7.197 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.915 -6.671 5.838 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.553 -6.787 6.935 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.105 -6.792 9.336 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.537 -7.710 9.813 1.00 0.00 H new ATOM 343 N LEU A 26 -5.190 -5.658 5.362 1.00 0.00 N ATOM 344 CA LEU A 26 -3.797 -6.062 5.213 1.00 0.00 C ATOM 345 C LEU A 26 -3.037 -5.081 4.326 1.00 0.00 C ATOM 346 O LEU A 26 -2.176 -4.340 4.798 1.00 0.00 O ATOM 347 CB LEU A 26 -3.714 -7.471 4.622 1.00 0.00 C ATOM 348 CG LEU A 26 -2.436 -8.253 4.927 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.227 -7.555 4.325 1.00 0.00 C ATOM 350 CD2 LEU A 26 -2.263 -8.426 6.428 1.00 0.00 C ATOM 0 H LEU A 26 -5.867 -6.388 5.140 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.337 -6.061 6.201 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.564 -8.047 4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.821 -7.396 3.540 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.520 -9.241 4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.327 -8.126 4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.349 -7.484 3.244 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.138 -6.554 4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.348 -8.985 6.627 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.200 -7.447 6.902 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.116 -8.971 6.832 1.00 0.00 H new ATOM 362 N ASN A 27 -3.364 -5.081 3.037 1.00 0.00 N ATOM 363 CA ASN A 27 -2.713 -4.189 2.084 1.00 0.00 C ATOM 364 C ASN A 27 -2.430 -2.830 2.717 1.00 0.00 C ATOM 365 O ASN A 27 -1.281 -2.393 2.789 1.00 0.00 O ATOM 366 CB ASN A 27 -3.587 -4.013 0.840 1.00 0.00 C ATOM 367 CG ASN A 27 -3.705 -5.291 0.031 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.048 -6.289 0.328 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.545 -5.264 -0.997 1.00 0.00 N ATOM 0 H ASN A 27 -4.075 -5.688 2.629 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.764 -4.639 1.793 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.581 -3.684 1.141 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.167 -3.226 0.213 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.667 -6.093 -1.578 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.069 -4.414 -1.205 1.00 0.00 H new ATOM 376 N LEU A 28 -3.486 -2.165 3.174 1.00 0.00 N ATOM 377 CA LEU A 28 -3.352 -0.855 3.801 1.00 0.00 C ATOM 378 C LEU A 28 -2.052 -0.761 4.594 1.00 0.00 C ATOM 379 O LEU A 28 -1.209 0.095 4.323 1.00 0.00 O ATOM 380 CB LEU A 28 -4.544 -0.584 4.721 1.00 0.00 C ATOM 381 CG LEU A 28 -5.745 0.108 4.076 1.00 0.00 C ATOM 382 CD1 LEU A 28 -7.012 -0.172 4.871 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.503 1.606 3.966 1.00 0.00 C ATOM 0 H LEU A 28 -4.444 -2.512 3.122 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.330 -0.103 3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.878 -1.534 5.139 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.202 0.028 5.555 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.874 -0.293 3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.857 0.328 4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.195 -1.246 4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.893 0.201 5.888 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.369 2.081 3.505 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.347 2.023 4.961 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.620 1.788 3.354 1.00 0.00 H new ATOM 395 N ARG A 29 -1.895 -1.648 5.571 1.00 0.00 N ATOM 396 CA ARG A 29 -0.698 -1.665 6.402 1.00 0.00 C ATOM 397 C ARG A 29 0.558 -1.515 5.549 1.00 0.00 C ATOM 398 O ARG A 29 1.285 -0.528 5.664 1.00 0.00 O ATOM 399 CB ARG A 29 -0.628 -2.965 7.206 1.00 0.00 C ATOM 400 CG ARG A 29 -1.711 -3.084 8.266 1.00 0.00 C ATOM 401 CD ARG A 29 -1.691 -4.451 8.932 1.00 0.00 C ATOM 402 NE ARG A 29 -0.735 -4.509 10.035 1.00 0.00 N ATOM 403 CZ ARG A 29 -0.239 -5.642 10.519 1.00 0.00 C ATOM 404 NH1 ARG A 29 -0.607 -6.805 10.001 1.00 0.00 N ATOM 405 NH2 ARG A 29 0.626 -5.612 11.524 1.00 0.00 N ATOM 0 H ARG A 29 -2.582 -2.364 5.806 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.752 -0.822 7.091 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.706 -3.810 6.522 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.348 -3.033 7.686 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.571 -2.309 9.019 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.687 -2.914 7.811 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.688 -4.688 9.304 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.438 -5.211 8.193 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.432 -3.631 10.457 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.273 -6.831 9.229 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.224 -7.674 10.375 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.911 -4.719 11.925 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.007 -6.482 11.895 1.00 0.00 H new ATOM 419 N LEU A 30 0.808 -2.501 4.694 1.00 0.00 N ATOM 420 CA LEU A 30 1.976 -2.479 3.821 1.00 0.00 C ATOM 421 C LEU A 30 2.169 -1.097 3.203 1.00 0.00 C ATOM 422 O LEU A 30 3.285 -0.579 3.151 1.00 0.00 O ATOM 423 CB LEU A 30 1.832 -3.528 2.717 1.00 0.00 C ATOM 424 CG LEU A 30 2.410 -4.910 3.024 1.00 0.00 C ATOM 425 CD1 LEU A 30 3.930 -4.872 2.992 1.00 0.00 C ATOM 426 CD2 LEU A 30 1.915 -5.406 4.375 1.00 0.00 C ATOM 0 H LEU A 30 0.217 -3.326 4.587 1.00 0.00 H new ATOM 0 HA LEU A 30 2.853 -2.713 4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.772 -3.642 2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.313 -3.147 1.816 1.00 0.00 H new ATOM 0 HG LEU A 30 2.069 -5.605 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.323 -5.864 3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.265 -4.560 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.292 -4.164 3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.336 -6.391 4.578 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.227 -4.711 5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.827 -5.472 4.362 1.00 0.00 H new ATOM 438 N LEU A 31 1.074 -0.505 2.738 1.00 0.00 N ATOM 439 CA LEU A 31 1.122 0.818 2.126 1.00 0.00 C ATOM 440 C LEU A 31 1.661 1.853 3.108 1.00 0.00 C ATOM 441 O LEU A 31 2.758 2.383 2.929 1.00 0.00 O ATOM 442 CB LEU A 31 -0.271 1.230 1.647 1.00 0.00 C ATOM 443 CG LEU A 31 -0.961 0.265 0.682 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.384 0.721 0.398 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.169 0.147 -0.612 1.00 0.00 C ATOM 0 H LEU A 31 0.143 -0.920 2.773 1.00 0.00 H new ATOM 0 HA LEU A 31 1.795 0.771 1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.911 1.358 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.194 2.203 1.163 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.003 -0.719 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.859 0.022 -0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.949 0.753 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.365 1.715 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.675 -0.544 -1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.095 1.127 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.831 -0.227 -0.394 1.00 0.00 H new ATOM 457 N LYS A 32 0.883 2.136 4.148 1.00 0.00 N ATOM 458 CA LYS A 32 1.283 3.105 5.162 1.00 0.00 C ATOM 459 C LYS A 32 2.678 2.792 5.694 1.00 0.00 C ATOM 460 O LYS A 32 3.321 3.639 6.314 1.00 0.00 O ATOM 461 CB LYS A 32 0.276 3.113 6.314 1.00 0.00 C ATOM 462 CG LYS A 32 -0.976 3.922 6.023 1.00 0.00 C ATOM 463 CD LYS A 32 -2.010 3.767 7.126 1.00 0.00 C ATOM 464 CE LYS A 32 -3.323 4.441 6.758 1.00 0.00 C ATOM 465 NZ LYS A 32 -4.301 4.398 7.880 1.00 0.00 N ATOM 0 H LYS A 32 -0.028 1.708 4.311 1.00 0.00 H new ATOM 0 HA LYS A 32 1.303 4.091 4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.010 2.086 6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.759 3.515 7.205 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.713 4.974 5.915 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.405 3.601 5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.184 2.708 7.317 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.625 4.198 8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.134 5.478 6.480 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.751 3.950 5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.183 4.867 7.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.501 3.408 8.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.903 4.889 8.706 1.00 0.00 H new ATOM 479 N LYS A 33 3.141 1.572 5.445 1.00 0.00 N ATOM 480 CA LYS A 33 4.461 1.147 5.896 1.00 0.00 C ATOM 481 C LYS A 33 5.503 1.355 4.802 1.00 0.00 C ATOM 482 O LYS A 33 6.667 1.637 5.085 1.00 0.00 O ATOM 483 CB LYS A 33 4.431 -0.325 6.314 1.00 0.00 C ATOM 484 CG LYS A 33 5.773 -0.848 6.795 1.00 0.00 C ATOM 485 CD LYS A 33 6.591 -1.421 5.651 1.00 0.00 C ATOM 486 CE LYS A 33 7.911 -1.996 6.142 1.00 0.00 C ATOM 487 NZ LYS A 33 8.995 -0.976 6.141 1.00 0.00 N ATOM 0 H LYS A 33 2.621 0.859 4.933 1.00 0.00 H new ATOM 0 HA LYS A 33 4.737 1.757 6.756 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.695 -0.454 7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.098 -0.927 5.469 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.329 -0.041 7.272 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.615 -1.617 7.551 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.018 -2.200 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.784 -0.641 4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.783 -2.389 7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.200 -2.834 5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.878 -1.407 6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.135 -0.619 5.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.731 -0.188 6.766 1.00 0.00 H new ATOM 501 N HIS A 34 5.076 1.216 3.551 1.00 0.00 N ATOM 502 CA HIS A 34 5.972 1.391 2.413 1.00 0.00 C ATOM 503 C HIS A 34 5.648 2.677 1.659 1.00 0.00 C ATOM 504 O HIS A 34 5.777 2.741 0.437 1.00 0.00 O ATOM 505 CB HIS A 34 5.871 0.193 1.469 1.00 0.00 C ATOM 506 CG HIS A 34 6.279 -1.103 2.099 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.551 -1.342 2.572 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.573 -2.234 2.334 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.611 -2.564 3.070 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.423 -3.126 2.938 1.00 0.00 N ATOM 0 H HIS A 34 4.115 0.983 3.299 1.00 0.00 H new ATOM 0 HA HIS A 34 6.992 1.460 2.792 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.844 0.107 1.113 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.497 0.376 0.595 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.325 -0.679 2.542 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.534 -2.403 2.091 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.483 -3.025 3.510 1.00 0.00 H new ATOM 519 N ASN A 35 5.227 3.700 2.397 1.00 0.00 N ATOM 520 CA ASN A 35 4.883 4.984 1.797 1.00 0.00 C ATOM 521 C ASN A 35 4.048 4.789 0.536 1.00 0.00 C ATOM 522 O ASN A 35 4.233 5.491 -0.459 1.00 0.00 O ATOM 523 CB ASN A 35 6.153 5.771 1.465 1.00 0.00 C ATOM 524 CG ASN A 35 7.024 6.005 2.684 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.524 6.146 3.800 1.00 0.00 O ATOM 526 ND2 ASN A 35 8.335 6.046 2.475 1.00 0.00 N ATOM 0 H ASN A 35 5.116 3.664 3.410 1.00 0.00 H new ATOM 0 HA ASN A 35 4.292 5.548 2.519 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.725 5.230 0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.878 6.731 1.028 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.972 6.199 3.257 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.705 5.924 1.532 1.00 0.00 H new ATOM 533 N TYR A 36 3.127 3.833 0.584 1.00 0.00 N ATOM 534 CA TYR A 36 2.263 3.545 -0.554 1.00 0.00 C ATOM 535 C TYR A 36 3.086 3.134 -1.772 1.00 0.00 C ATOM 536 O TYR A 36 2.903 3.665 -2.866 1.00 0.00 O ATOM 537 CB TYR A 36 1.406 4.765 -0.893 1.00 0.00 C ATOM 538 CG TYR A 36 0.484 5.187 0.229 1.00 0.00 C ATOM 539 CD1 TYR A 36 0.925 6.039 1.233 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.828 4.734 0.284 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.087 6.427 2.261 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.674 5.118 1.307 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.212 5.964 2.293 1.00 0.00 C ATOM 544 OH TYR A 36 -2.051 6.348 3.314 1.00 0.00 O ATOM 0 H TYR A 36 2.960 3.244 1.400 1.00 0.00 H new ATOM 0 HA TYR A 36 1.610 2.716 -0.281 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.060 5.599 -1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.810 4.545 -1.779 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.941 6.405 1.210 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.193 4.070 -0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.447 7.089 3.035 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.692 4.757 1.334 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.931 5.935 3.188 1.00 0.00 H new ATOM 554 N ASN A 37 3.993 2.184 -1.571 1.00 0.00 N ATOM 555 CA ASN A 37 4.846 1.700 -2.651 1.00 0.00 C ATOM 556 C ASN A 37 4.370 0.340 -3.152 1.00 0.00 C ATOM 557 O ASN A 37 4.930 -0.696 -2.793 1.00 0.00 O ATOM 558 CB ASN A 37 6.298 1.603 -2.179 1.00 0.00 C ATOM 559 CG ASN A 37 7.034 2.923 -2.298 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.450 3.941 -2.668 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.324 2.911 -1.984 1.00 0.00 N ATOM 0 H ASN A 37 4.157 1.734 -0.670 1.00 0.00 H new ATOM 0 HA ASN A 37 4.786 2.412 -3.474 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.318 1.271 -1.141 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.818 0.846 -2.766 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.872 3.769 -2.045 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.767 2.043 -1.682 1.00 0.00 H new ATOM 568 N ILE A 38 3.333 0.351 -3.984 1.00 0.00 N ATOM 569 CA ILE A 38 2.783 -0.881 -4.535 1.00 0.00 C ATOM 570 C ILE A 38 3.880 -1.914 -4.773 1.00 0.00 C ATOM 571 O ILE A 38 3.700 -3.101 -4.496 1.00 0.00 O ATOM 572 CB ILE A 38 2.041 -0.623 -5.859 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.010 -1.725 -6.114 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.029 -0.537 -7.013 1.00 0.00 C ATOM 575 CD1 ILE A 38 -0.226 -1.608 -5.251 1.00 0.00 C ATOM 0 H ILE A 38 2.857 1.200 -4.291 1.00 0.00 H new ATOM 0 HA ILE A 38 2.076 -1.267 -3.801 1.00 0.00 H new ATOM 0 HB ILE A 38 1.516 0.330 -5.784 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.715 -1.699 -7.163 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.476 -2.695 -5.938 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.489 -0.354 -7.942 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.728 0.280 -6.833 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.579 -1.475 -7.092 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.912 -2.422 -5.486 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.057 -1.664 -4.200 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.716 -0.653 -5.444 1.00 0.00 H new ATOM 587 N LEU A 39 5.016 -1.455 -5.286 1.00 0.00 N ATOM 588 CA LEU A 39 6.143 -2.339 -5.560 1.00 0.00 C ATOM 589 C LEU A 39 6.505 -3.160 -4.326 1.00 0.00 C ATOM 590 O LEU A 39 6.621 -4.383 -4.395 1.00 0.00 O ATOM 591 CB LEU A 39 7.355 -1.525 -6.018 1.00 0.00 C ATOM 592 CG LEU A 39 7.293 -0.974 -7.443 1.00 0.00 C ATOM 593 CD1 LEU A 39 6.660 0.409 -7.453 1.00 0.00 C ATOM 594 CD2 LEU A 39 8.684 -0.930 -8.058 1.00 0.00 C ATOM 0 H LEU A 39 5.181 -0.476 -5.521 1.00 0.00 H new ATOM 0 HA LEU A 39 5.850 -3.024 -6.356 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.486 -0.688 -5.332 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.243 -2.152 -5.930 1.00 0.00 H new ATOM 0 HG LEU A 39 6.673 -1.640 -8.043 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.624 0.785 -8.475 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.648 0.349 -7.053 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.254 1.085 -6.838 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.621 -0.535 -9.072 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.327 -0.287 -7.457 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.102 -1.936 -8.086 1.00 0.00 H new ATOM 606 N GLN A 40 6.678 -2.478 -3.199 1.00 0.00 N ATOM 607 CA GLN A 40 7.025 -3.144 -1.949 1.00 0.00 C ATOM 608 C GLN A 40 5.849 -3.961 -1.424 1.00 0.00 C ATOM 609 O GLN A 40 5.978 -5.157 -1.162 1.00 0.00 O ATOM 610 CB GLN A 40 7.456 -2.117 -0.901 1.00 0.00 C ATOM 611 CG GLN A 40 8.568 -1.195 -1.373 1.00 0.00 C ATOM 612 CD GLN A 40 9.408 -0.660 -0.230 1.00 0.00 C ATOM 613 OE1 GLN A 40 9.374 0.533 0.075 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.168 -1.541 0.410 1.00 0.00 N ATOM 0 H GLN A 40 6.584 -1.465 -3.125 1.00 0.00 H new ATOM 0 HA GLN A 40 7.856 -3.821 -2.146 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.592 -1.515 -0.618 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.787 -2.642 -0.005 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.210 -1.734 -2.069 1.00 0.00 H new ATOM 0 HG3 GLN A 40 8.133 -0.359 -1.922 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.165 -2.520 0.124 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.754 -1.239 1.188 1.00 0.00 H new ATOM 623 N VAL A 41 4.701 -3.308 -1.272 1.00 0.00 N ATOM 624 CA VAL A 41 3.502 -3.974 -0.779 1.00 0.00 C ATOM 625 C VAL A 41 3.277 -5.301 -1.494 1.00 0.00 C ATOM 626 O VAL A 41 2.954 -6.310 -0.866 1.00 0.00 O ATOM 627 CB VAL A 41 2.254 -3.089 -0.959 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.034 -3.753 -0.339 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.486 -1.712 -0.355 1.00 0.00 C ATOM 0 H VAL A 41 4.577 -2.318 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 41 3.657 -4.159 0.284 1.00 0.00 H new ATOM 0 HB VAL A 41 2.068 -2.966 -2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.162 -3.113 -0.476 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.858 -4.714 -0.822 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.206 -3.908 0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.594 -1.100 -0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.698 -1.813 0.709 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.332 -1.235 -0.850 1.00 0.00 H new ATOM 639 N VAL A 42 3.450 -5.294 -2.812 1.00 0.00 N ATOM 640 CA VAL A 42 3.268 -6.499 -3.613 1.00 0.00 C ATOM 641 C VAL A 42 4.350 -7.529 -3.310 1.00 0.00 C ATOM 642 O VAL A 42 4.057 -8.652 -2.897 1.00 0.00 O ATOM 643 CB VAL A 42 3.287 -6.178 -5.120 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.162 -7.454 -5.938 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.176 -5.200 -5.469 1.00 0.00 C ATOM 0 H VAL A 42 3.716 -4.468 -3.348 1.00 0.00 H new ATOM 0 HA VAL A 42 2.294 -6.912 -3.349 1.00 0.00 H new ATOM 0 HB VAL A 42 4.241 -5.711 -5.364 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.177 -7.208 -7.000 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.995 -8.117 -5.707 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.224 -7.952 -5.694 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.204 -4.984 -6.537 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.212 -5.638 -5.212 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.315 -4.276 -4.908 1.00 0.00 H new ATOM 655 N THR A 43 5.604 -7.141 -3.518 1.00 0.00 N ATOM 656 CA THR A 43 6.731 -8.030 -3.268 1.00 0.00 C ATOM 657 C THR A 43 6.617 -8.692 -1.900 1.00 0.00 C ATOM 658 O THR A 43 6.864 -9.889 -1.756 1.00 0.00 O ATOM 659 CB THR A 43 8.072 -7.276 -3.351 1.00 0.00 C ATOM 660 OG1 THR A 43 8.169 -6.585 -4.601 1.00 0.00 O ATOM 661 CG2 THR A 43 9.243 -8.236 -3.203 1.00 0.00 C ATOM 0 H THR A 43 5.865 -6.216 -3.859 1.00 0.00 H new ATOM 0 HA THR A 43 6.706 -8.796 -4.043 1.00 0.00 H new ATOM 0 HB THR A 43 8.109 -6.555 -2.535 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.738 -5.708 -4.524 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.179 -7.681 -3.265 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.182 -8.738 -2.237 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.208 -8.978 -4.001 1.00 0.00 H new ATOM 669 N GLU A 44 6.240 -7.905 -0.897 1.00 0.00 N ATOM 670 CA GLU A 44 6.093 -8.416 0.461 1.00 0.00 C ATOM 671 C GLU A 44 4.946 -9.419 0.544 1.00 0.00 C ATOM 672 O GLU A 44 5.070 -10.471 1.171 1.00 0.00 O ATOM 673 CB GLU A 44 5.850 -7.265 1.440 1.00 0.00 C ATOM 674 CG GLU A 44 5.612 -7.722 2.869 1.00 0.00 C ATOM 675 CD GLU A 44 4.158 -8.056 3.140 1.00 0.00 C ATOM 676 OE1 GLU A 44 3.363 -8.065 2.177 1.00 0.00 O ATOM 677 OE2 GLU A 44 3.816 -8.309 4.314 1.00 0.00 O ATOM 0 H GLU A 44 6.031 -6.912 -0.999 1.00 0.00 H new ATOM 0 HA GLU A 44 7.018 -8.925 0.732 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.709 -6.595 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.988 -6.689 1.103 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.226 -8.599 3.073 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.935 -6.939 3.555 1.00 0.00 H new ATOM 684 N LEU A 45 3.829 -9.084 -0.093 1.00 0.00 N ATOM 685 CA LEU A 45 2.658 -9.954 -0.092 1.00 0.00 C ATOM 686 C LEU A 45 3.013 -11.346 -0.606 1.00 0.00 C ATOM 687 O LEU A 45 2.841 -12.342 0.098 1.00 0.00 O ATOM 688 CB LEU A 45 1.547 -9.348 -0.952 1.00 0.00 C ATOM 689 CG LEU A 45 0.726 -8.234 -0.301 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.080 -7.358 -1.363 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.330 -8.821 0.624 1.00 0.00 C ATOM 0 H LEU A 45 3.710 -8.217 -0.616 1.00 0.00 H new ATOM 0 HA LEU A 45 2.305 -10.045 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.995 -8.956 -1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.867 -10.147 -1.248 1.00 0.00 H new ATOM 0 HG LEU A 45 1.397 -7.614 0.294 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.500 -6.571 -0.882 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.855 -6.909 -1.985 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.578 -7.965 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.905 -8.014 1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.998 -9.464 0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.155 -9.406 1.406 1.00 0.00 H new ATOM 703 N LEU A 46 3.510 -11.407 -1.836 1.00 0.00 N ATOM 704 CA LEU A 46 3.893 -12.677 -2.445 1.00 0.00 C ATOM 705 C LEU A 46 4.923 -13.404 -1.586 1.00 0.00 C ATOM 706 O LEU A 46 4.954 -14.633 -1.547 1.00 0.00 O ATOM 707 CB LEU A 46 4.454 -12.444 -3.848 1.00 0.00 C ATOM 708 CG LEU A 46 3.504 -11.788 -4.851 1.00 0.00 C ATOM 709 CD1 LEU A 46 4.281 -11.216 -6.027 1.00 0.00 C ATOM 710 CD2 LEU A 46 2.464 -12.789 -5.333 1.00 0.00 C ATOM 0 H LEU A 46 3.658 -10.592 -2.432 1.00 0.00 H new ATOM 0 HA LEU A 46 3.002 -13.301 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.345 -11.823 -3.762 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.773 -13.404 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 46 2.987 -10.969 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 46 3.588 -10.753 -6.730 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.987 -10.467 -5.667 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.825 -12.017 -6.528 1.00 0.00 H new ATOM 0 HD21 LEU A 46 1.796 -12.305 -6.046 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.964 -13.629 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.886 -13.151 -4.483 1.00 0.00 H new ATOM 722 N GLN A 47 5.762 -12.635 -0.900 1.00 0.00 N ATOM 723 CA GLN A 47 6.792 -13.206 -0.041 1.00 0.00 C ATOM 724 C GLN A 47 6.169 -14.018 1.090 1.00 0.00 C ATOM 725 O GLN A 47 6.565 -15.157 1.343 1.00 0.00 O ATOM 726 CB GLN A 47 7.676 -12.100 0.537 1.00 0.00 C ATOM 727 CG GLN A 47 8.881 -11.770 -0.329 1.00 0.00 C ATOM 728 CD GLN A 47 9.733 -10.660 0.255 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.375 -9.417 -0.047 1.00 0.00 O flip ATOM 730 NE2 GLN A 47 10.703 -10.916 0.969 1.00 0.00 N flip ATOM 0 H GLN A 47 5.749 -11.615 -0.922 1.00 0.00 H new ATOM 0 HA GLN A 47 7.406 -13.872 -0.647 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.077 -11.199 0.670 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.021 -12.402 1.526 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.491 -12.665 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.541 -11.477 -1.322 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.942 -11.886 1.176 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.267 -10.158 1.354 1.00 0.00 H new