USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 193 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 Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -1.55 F(o=-2.4!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -21.257 1.100 -3.006 1.00 53.53 N ATOM 45 CA PHE A 5 -20.502 1.946 -2.097 1.00 74.13 C ATOM 46 C PHE A 5 -19.340 1.175 -1.469 1.00 35.43 C ATOM 47 O PHE A 5 -18.265 1.733 -1.254 1.00 23.12 O ATOM 48 CB PHE A 5 -21.464 2.386 -0.991 1.00 0.13 C ATOM 49 CG PHE A 5 -21.101 3.725 -0.347 1.00 2.02 C ATOM 50 CD1 PHE A 5 -20.342 3.753 0.781 1.00 73.42 C ATOM 51 CD2 PHE A 5 -21.538 4.887 -0.902 1.00 62.21 C ATOM 52 CE1 PHE A 5 -20.005 4.996 1.379 1.00 63.02 C ATOM 53 CE2 PHE A 5 -21.201 6.130 -0.303 1.00 52.11 C ATOM 54 CZ PHE A 5 -20.442 6.158 0.824 1.00 23.35 C ATOM 0 HA PHE A 5 -20.088 2.797 -2.638 1.00 74.13 H new ATOM 0 HB2 PHE A 5 -22.470 2.454 -1.405 1.00 0.13 H new ATOM 0 HB3 PHE A 5 -21.489 1.618 -0.218 1.00 0.13 H new ATOM 0 HD1 PHE A 5 -19.996 2.830 1.222 1.00 73.42 H new ATOM 0 HD2 PHE A 5 -22.141 4.865 -1.798 1.00 62.21 H new ATOM 0 HE1 PHE A 5 -19.402 5.019 2.274 1.00 63.02 H new ATOM 0 HE2 PHE A 5 -21.548 7.053 -0.743 1.00 52.11 H new ATOM 0 HZ PHE A 5 -20.186 7.103 1.279 1.00 23.35 H new ATOM 64 N GLY A 6 -19.595 -0.094 -1.192 1.00 3.45 N ATOM 65 CA GLY A 6 -18.583 -0.948 -0.593 1.00 0.01 C ATOM 66 C GLY A 6 -17.276 -0.889 -1.386 1.00 21.52 C ATOM 67 O GLY A 6 -16.196 -1.075 -0.826 1.00 43.24 O ATOM 0 H GLY A 6 -20.488 -0.553 -1.371 1.00 3.45 H new ATOM 0 HA2 GLY A 6 -18.402 -0.637 0.436 1.00 0.01 H new ATOM 0 HA3 GLY A 6 -18.944 -1.976 -0.557 1.00 0.01 H new ATOM 71 N LEU A 7 -17.416 -0.627 -2.677 1.00 2.31 N ATOM 72 CA LEU A 7 -16.260 -0.540 -3.553 1.00 4.42 C ATOM 73 C LEU A 7 -15.303 0.528 -3.023 1.00 22.44 C ATOM 74 O LEU A 7 -14.085 0.347 -3.053 1.00 52.05 O ATOM 75 CB LEU A 7 -16.700 -0.310 -5.000 1.00 73.20 C ATOM 76 CG LEU A 7 -15.678 -0.675 -6.079 1.00 22.03 C ATOM 77 CD1 LEU A 7 -16.101 -1.939 -6.829 1.00 11.50 C ATOM 78 CD2 LEU A 7 -15.437 0.500 -7.027 1.00 72.22 C ATOM 0 H LEU A 7 -18.313 -0.472 -3.138 1.00 2.31 H new ATOM 0 HA LEU A 7 -15.713 -1.483 -3.557 1.00 4.42 H new ATOM 0 HB2 LEU A 7 -17.608 -0.886 -5.178 1.00 73.20 H new ATOM 0 HB3 LEU A 7 -16.961 0.742 -5.116 1.00 73.20 H new ATOM 0 HG LEU A 7 -14.729 -0.893 -5.590 1.00 22.03 H new ATOM 0 HD11 LEU A 7 -15.358 -2.176 -7.590 1.00 11.50 H new ATOM 0 HD12 LEU A 7 -16.180 -2.769 -6.127 1.00 11.50 H new ATOM 0 HD13 LEU A 7 -17.067 -1.773 -7.305 1.00 11.50 H new ATOM 0 HD21 LEU A 7 -14.707 0.213 -7.784 1.00 72.22 H new ATOM 0 HD22 LEU A 7 -16.374 0.774 -7.512 1.00 72.22 H new ATOM 0 HD23 LEU A 7 -15.058 1.352 -6.462 1.00 72.22 H new ATOM 90 N LEU A 8 -15.887 1.619 -2.550 1.00 15.02 N ATOM 91 CA LEU A 8 -15.102 2.718 -2.014 1.00 2.32 C ATOM 92 C LEU A 8 -14.388 2.255 -0.742 1.00 72.20 C ATOM 93 O LEU A 8 -13.330 2.777 -0.395 1.00 15.44 O ATOM 94 CB LEU A 8 -15.979 3.955 -1.812 1.00 32.35 C ATOM 95 CG LEU A 8 -15.237 5.262 -1.523 1.00 0.51 C ATOM 96 CD1 LEU A 8 -14.468 5.740 -2.757 1.00 24.41 C ATOM 97 CD2 LEU A 8 -16.197 6.331 -0.996 1.00 24.45 C ATOM 0 H LEU A 8 -16.896 1.766 -2.527 1.00 15.02 H new ATOM 0 HA LEU A 8 -14.330 3.017 -2.723 1.00 2.32 H new ATOM 0 HB2 LEU A 8 -16.587 4.095 -2.706 1.00 32.35 H new ATOM 0 HB3 LEU A 8 -16.665 3.759 -0.988 1.00 32.35 H new ATOM 0 HG LEU A 8 -14.503 5.073 -0.740 1.00 0.51 H new ATOM 0 HD11 LEU A 8 -13.950 6.670 -2.525 1.00 24.41 H new ATOM 0 HD12 LEU A 8 -13.741 4.982 -3.048 1.00 24.41 H new ATOM 0 HD13 LEU A 8 -15.165 5.908 -3.578 1.00 24.41 H new ATOM 0 HD21 LEU A 8 -15.645 7.250 -0.798 1.00 24.45 H new ATOM 0 HD22 LEU A 8 -16.970 6.525 -1.740 1.00 24.45 H new ATOM 0 HD23 LEU A 8 -16.661 5.981 -0.074 1.00 24.45 H new ATOM 109 N GLY A 9 -14.996 1.281 -0.082 1.00 51.34 N ATOM 110 CA GLY A 9 -14.433 0.742 1.145 1.00 73.23 C ATOM 111 C GLY A 9 -13.221 -0.144 0.848 1.00 52.44 C ATOM 112 O GLY A 9 -12.330 -0.282 1.684 1.00 22.42 O ATOM 0 H GLY A 9 -15.874 0.850 -0.373 1.00 51.34 H new ATOM 0 HA2 GLY A 9 -14.138 1.559 1.804 1.00 73.23 H new ATOM 0 HA3 GLY A 9 -15.190 0.163 1.674 1.00 73.23 H new ATOM 116 N PHE A 10 -13.229 -0.722 -0.344 1.00 12.22 N ATOM 117 CA PHE A 10 -12.142 -1.591 -0.761 1.00 5.32 C ATOM 118 C PHE A 10 -10.997 -0.781 -1.372 1.00 4.44 C ATOM 119 O PHE A 10 -9.830 -1.148 -1.234 1.00 1.02 O ATOM 120 CB PHE A 10 -12.708 -2.535 -1.824 1.00 25.23 C ATOM 121 CG PHE A 10 -11.921 -2.536 -3.137 1.00 52.11 C ATOM 122 CD1 PHE A 10 -10.607 -2.886 -3.143 1.00 63.14 C ATOM 123 CD2 PHE A 10 -12.537 -2.187 -4.298 1.00 2.21 C ATOM 124 CE1 PHE A 10 -9.878 -2.887 -4.361 1.00 31.02 C ATOM 125 CE2 PHE A 10 -11.808 -2.187 -5.516 1.00 52.33 C ATOM 126 CZ PHE A 10 -10.494 -2.537 -5.522 1.00 3.14 C ATOM 0 H PHE A 10 -13.971 -0.606 -1.034 1.00 12.22 H new ATOM 0 HA PHE A 10 -11.749 -2.135 0.098 1.00 5.32 H new ATOM 0 HB2 PHE A 10 -12.727 -3.548 -1.423 1.00 25.23 H new ATOM 0 HB3 PHE A 10 -13.741 -2.255 -2.031 1.00 25.23 H new ATOM 0 HD1 PHE A 10 -10.118 -3.163 -2.221 1.00 63.14 H new ATOM 0 HD2 PHE A 10 -13.581 -1.910 -4.293 1.00 2.21 H new ATOM 0 HE1 PHE A 10 -8.835 -3.166 -4.366 1.00 31.02 H new ATOM 0 HE2 PHE A 10 -12.297 -1.909 -6.438 1.00 52.33 H new ATOM 0 HZ PHE A 10 -9.939 -2.537 -6.449 1.00 3.14 H new ATOM 136 N LEU A 11 -11.369 0.304 -2.035 1.00 23.15 N ATOM 137 CA LEU A 11 -10.387 1.168 -2.667 1.00 4.52 C ATOM 138 C LEU A 11 -9.382 1.646 -1.617 1.00 43.33 C ATOM 139 O LEU A 11 -8.178 1.666 -1.867 1.00 5.44 O ATOM 140 CB LEU A 11 -11.080 2.306 -3.419 1.00 51.22 C ATOM 141 CG LEU A 11 -10.173 3.439 -3.903 1.00 51.21 C ATOM 142 CD1 LEU A 11 -9.116 2.917 -4.879 1.00 44.15 C ATOM 143 CD2 LEU A 11 -10.996 4.579 -4.507 1.00 61.31 C ATOM 0 H LEU A 11 -12.337 0.604 -2.148 1.00 23.15 H new ATOM 0 HA LEU A 11 -9.823 0.617 -3.419 1.00 4.52 H new ATOM 0 HB2 LEU A 11 -11.594 1.884 -4.283 1.00 51.22 H new ATOM 0 HB3 LEU A 11 -11.845 2.732 -2.769 1.00 51.22 H new ATOM 0 HG LEU A 11 -9.643 3.844 -3.041 1.00 51.21 H new ATOM 0 HD11 LEU A 11 -8.485 3.743 -5.208 1.00 44.15 H new ATOM 0 HD12 LEU A 11 -8.502 2.166 -4.383 1.00 44.15 H new ATOM 0 HD13 LEU A 11 -9.608 2.470 -5.743 1.00 44.15 H new ATOM 0 HD21 LEU A 11 -10.328 5.372 -4.843 1.00 61.31 H new ATOM 0 HD22 LEU A 11 -11.570 4.204 -5.355 1.00 61.31 H new ATOM 0 HD23 LEU A 11 -11.678 4.974 -3.754 1.00 61.31 H new ATOM 155 N ALA A 12 -9.915 2.020 -0.463 1.00 30.42 N ATOM 156 CA ALA A 12 -9.080 2.497 0.627 1.00 75.11 C ATOM 157 C ALA A 12 -8.079 1.406 1.011 1.00 62.00 C ATOM 158 O ALA A 12 -6.913 1.694 1.277 1.00 31.33 O ATOM 159 CB ALA A 12 -9.965 2.917 1.802 1.00 53.41 C ATOM 0 H ALA A 12 -10.914 2.002 -0.259 1.00 30.42 H new ATOM 0 HA ALA A 12 -8.510 3.374 0.319 1.00 75.11 H new ATOM 0 HB1 ALA A 12 -9.339 3.275 2.619 1.00 53.41 H new ATOM 0 HB2 ALA A 12 -10.637 3.714 1.484 1.00 53.41 H new ATOM 0 HB3 ALA A 12 -10.550 2.062 2.141 1.00 53.41 H new ATOM 165 N ALA A 13 -8.570 0.176 1.029 1.00 73.01 N ATOM 166 CA ALA A 13 -7.733 -0.959 1.377 1.00 5.33 C ATOM 167 C ALA A 13 -6.597 -1.081 0.359 1.00 54.34 C ATOM 168 O ALA A 13 -5.543 -1.638 0.663 1.00 21.41 O ATOM 169 CB ALA A 13 -8.591 -2.224 1.447 1.00 40.40 C ATOM 0 H ALA A 13 -9.538 -0.060 0.808 1.00 73.01 H new ATOM 0 HA ALA A 13 -7.282 -0.816 2.359 1.00 5.33 H new ATOM 0 HB1 ALA A 13 -7.963 -3.076 1.708 1.00 40.40 H new ATOM 0 HB2 ALA A 13 -9.364 -2.098 2.205 1.00 40.40 H new ATOM 0 HB3 ALA A 13 -9.058 -2.401 0.478 1.00 40.40 H new ATOM 289 N GLU A 21 -1.894 -0.413 -15.366 1.00 13.33 N ATOM 290 CA GLU A 21 -0.886 -1.095 -16.160 1.00 2.04 C ATOM 291 C GLU A 21 -0.332 -0.157 -17.234 1.00 22.34 C ATOM 292 O GLU A 21 0.879 -0.097 -17.446 1.00 42.45 O ATOM 293 CB GLU A 21 -1.452 -2.371 -16.786 1.00 15.11 C ATOM 294 CG GLU A 21 -1.102 -3.598 -15.942 1.00 61.30 C ATOM 295 CD GLU A 21 -0.544 -4.723 -16.815 1.00 52.00 C ATOM 296 OE1 GLU A 21 -1.018 -5.866 -16.733 1.00 71.32 O ATOM 297 OE2 GLU A 21 0.417 -4.377 -17.604 1.00 71.14 O ATOM 0 HA GLU A 21 -0.068 -1.385 -15.501 1.00 2.04 H new ATOM 0 HB2 GLU A 21 -2.535 -2.286 -16.878 1.00 15.11 H new ATOM 0 HB3 GLU A 21 -1.055 -2.493 -17.794 1.00 15.11 H new ATOM 0 HG2 GLU A 21 -0.369 -3.325 -15.183 1.00 61.30 H new ATOM 0 HG3 GLU A 21 -1.990 -3.948 -15.416 1.00 61.30 H new ATOM 305 N GLN A 22 -1.243 0.553 -17.882 1.00 3.40 N ATOM 306 CA GLN A 22 -0.861 1.485 -18.929 1.00 30.14 C ATOM 307 C GLN A 22 0.175 2.481 -18.401 1.00 63.04 C ATOM 308 O GLN A 22 1.240 2.646 -18.993 1.00 34.41 O ATOM 309 CB GLN A 22 -2.084 2.212 -19.490 1.00 62.24 C ATOM 310 CG GLN A 22 -2.286 1.884 -20.970 1.00 11.12 C ATOM 311 CD GLN A 22 -3.475 2.657 -21.546 1.00 50.20 C ATOM 312 OE1 GLN A 22 -4.355 3.112 -20.835 1.00 64.45 O ATOM 313 NE2 GLN A 22 -3.452 2.777 -22.870 1.00 35.15 N ATOM 0 H GLN A 22 -2.246 0.502 -17.702 1.00 3.40 H new ATOM 0 HA GLN A 22 -0.410 0.920 -19.745 1.00 30.14 H new ATOM 0 HB2 GLN A 22 -2.972 1.926 -18.926 1.00 62.24 H new ATOM 0 HB3 GLN A 22 -1.961 3.288 -19.366 1.00 62.24 H new ATOM 0 HG2 GLN A 22 -1.383 2.131 -21.527 1.00 11.12 H new ATOM 0 HG3 GLN A 22 -2.451 0.813 -21.090 1.00 11.12 H new ATOM 0 HE21 GLN A 22 -2.684 2.372 -23.406 1.00 35.15 H new ATOM 0 HE22 GLN A 22 -4.202 3.275 -23.350 1.00 35.15 H new ATOM 322 N GLU A 23 -0.175 3.116 -17.291 1.00 12.45 N ATOM 323 CA GLU A 23 0.710 4.091 -16.677 1.00 5.53 C ATOM 324 C GLU A 23 2.048 3.440 -16.317 1.00 12.41 C ATOM 325 O GLU A 23 3.091 4.089 -16.368 1.00 11.12 O ATOM 326 CB GLU A 23 0.059 4.723 -15.445 1.00 13.44 C ATOM 327 CG GLU A 23 -0.080 6.237 -15.616 1.00 63.02 C ATOM 328 CD GLU A 23 1.188 6.959 -15.152 1.00 50.24 C ATOM 329 OE1 GLU A 23 2.115 7.157 -15.951 1.00 73.24 O ATOM 330 OE2 GLU A 23 1.187 7.320 -13.914 1.00 22.54 O ATOM 0 H GLU A 23 -1.059 2.974 -16.802 1.00 12.45 H new ATOM 0 HA GLU A 23 0.897 4.888 -17.397 1.00 5.53 H new ATOM 0 HB2 GLU A 23 -0.923 4.280 -15.280 1.00 13.44 H new ATOM 0 HB3 GLU A 23 0.658 4.507 -14.561 1.00 13.44 H new ATOM 0 HG2 GLU A 23 -0.275 6.472 -16.662 1.00 63.02 H new ATOM 0 HG3 GLU A 23 -0.936 6.594 -15.044 1.00 63.02 H new ATOM 338 N LEU A 24 1.973 2.166 -15.962 1.00 63.25 N ATOM 339 CA LEU A 24 3.164 1.420 -15.593 1.00 15.54 C ATOM 340 C LEU A 24 4.018 1.184 -16.840 1.00 34.35 C ATOM 341 O LEU A 24 5.247 1.182 -16.765 1.00 63.03 O ATOM 342 CB LEU A 24 2.785 0.134 -14.856 1.00 40.14 C ATOM 343 CG LEU A 24 3.782 -0.353 -13.803 1.00 64.42 C ATOM 344 CD1 LEU A 24 3.055 -0.931 -12.585 1.00 34.23 C ATOM 345 CD2 LEU A 24 4.772 -1.352 -14.405 1.00 71.32 C ATOM 0 H LEU A 24 1.105 1.631 -15.922 1.00 63.25 H new ATOM 0 HA LEU A 24 3.771 1.994 -14.893 1.00 15.54 H new ATOM 0 HB2 LEU A 24 1.821 0.287 -14.372 1.00 40.14 H new ATOM 0 HB3 LEU A 24 2.649 -0.657 -15.593 1.00 40.14 H new ATOM 0 HG LEU A 24 4.359 0.505 -13.458 1.00 64.42 H new ATOM 0 HD11 LEU A 24 3.787 -1.270 -11.852 1.00 34.23 H new ATOM 0 HD12 LEU A 24 2.424 -0.162 -12.139 1.00 34.23 H new ATOM 0 HD13 LEU A 24 2.436 -1.773 -12.896 1.00 34.23 H new ATOM 0 HD21 LEU A 24 5.469 -1.682 -13.635 1.00 71.32 H new ATOM 0 HD22 LEU A 24 4.229 -2.212 -14.795 1.00 71.32 H new ATOM 0 HD23 LEU A 24 5.324 -0.874 -15.214 1.00 71.32 H new ATOM 357 N LEU A 25 3.335 0.992 -17.959 1.00 30.21 N ATOM 358 CA LEU A 25 4.016 0.756 -19.221 1.00 22.34 C ATOM 359 C LEU A 25 4.994 1.902 -19.491 1.00 61.23 C ATOM 360 O LEU A 25 6.088 1.682 -20.008 1.00 53.43 O ATOM 361 CB LEU A 25 3.002 0.535 -20.345 1.00 60.32 C ATOM 362 CG LEU A 25 3.360 -0.543 -21.369 1.00 34.44 C ATOM 363 CD1 LEU A 25 3.740 -1.853 -20.678 1.00 44.33 C ATOM 364 CD2 LEU A 25 2.229 -0.735 -22.381 1.00 50.33 C ATOM 0 H LEU A 25 2.317 0.995 -18.018 1.00 30.21 H new ATOM 0 HA LEU A 25 4.604 -0.160 -19.170 1.00 22.34 H new ATOM 0 HB2 LEU A 25 2.043 0.277 -19.896 1.00 60.32 H new ATOM 0 HB3 LEU A 25 2.864 1.478 -20.873 1.00 60.32 H new ATOM 0 HG LEU A 25 4.236 -0.208 -21.925 1.00 34.44 H new ATOM 0 HD11 LEU A 25 3.990 -2.602 -21.430 1.00 44.33 H new ATOM 0 HD12 LEU A 25 4.601 -1.687 -20.031 1.00 44.33 H new ATOM 0 HD13 LEU A 25 2.900 -2.206 -20.080 1.00 44.33 H new ATOM 0 HD21 LEU A 25 2.509 -1.507 -23.098 1.00 50.33 H new ATOM 0 HD22 LEU A 25 1.321 -1.037 -21.859 1.00 50.33 H new ATOM 0 HD23 LEU A 25 2.050 0.202 -22.908 1.00 50.33 H new ATOM 376 N GLU A 26 4.562 3.102 -19.127 1.00 21.14 N ATOM 377 CA GLU A 26 5.385 4.284 -19.324 1.00 3.12 C ATOM 378 C GLU A 26 6.531 4.307 -18.310 1.00 23.41 C ATOM 379 O GLU A 26 7.695 4.436 -18.687 1.00 62.42 O ATOM 380 CB GLU A 26 4.545 5.558 -19.231 1.00 73.10 C ATOM 381 CG GLU A 26 3.534 5.633 -20.377 1.00 40.11 C ATOM 382 CD GLU A 26 4.026 6.570 -21.482 1.00 2.10 C ATOM 383 OE1 GLU A 26 3.209 7.163 -22.202 1.00 44.24 O ATOM 384 OE2 GLU A 26 5.308 6.673 -21.578 1.00 72.11 O ATOM 0 H GLU A 26 3.654 3.280 -18.698 1.00 21.14 H new ATOM 0 HA GLU A 26 5.813 4.243 -20.326 1.00 3.12 H new ATOM 0 HB2 GLU A 26 4.020 5.583 -18.276 1.00 73.10 H new ATOM 0 HB3 GLU A 26 5.197 6.431 -19.259 1.00 73.10 H new ATOM 0 HG2 GLU A 26 3.369 4.637 -20.787 1.00 40.11 H new ATOM 0 HG3 GLU A 26 2.574 5.984 -19.998 1.00 40.11 H new ATOM 392 N LEU A 27 6.162 4.180 -17.044 1.00 51.54 N ATOM 393 CA LEU A 27 7.144 4.185 -15.973 1.00 13.00 C ATOM 394 C LEU A 27 8.237 3.161 -16.284 1.00 1.40 C ATOM 395 O LEU A 27 9.393 3.348 -15.910 1.00 53.00 O ATOM 396 CB LEU A 27 6.462 3.967 -14.621 1.00 22.42 C ATOM 397 CG LEU A 27 7.232 4.464 -13.394 1.00 12.42 C ATOM 398 CD1 LEU A 27 8.671 3.944 -13.403 1.00 61.35 C ATOM 399 CD2 LEU A 27 7.173 5.989 -13.292 1.00 61.14 C ATOM 0 H LEU A 27 5.196 4.073 -16.736 1.00 51.54 H new ATOM 0 HA LEU A 27 7.630 5.158 -15.905 1.00 13.00 H new ATOM 0 HB2 LEU A 27 5.491 4.463 -14.642 1.00 22.42 H new ATOM 0 HB3 LEU A 27 6.273 2.900 -14.499 1.00 22.42 H new ATOM 0 HG LEU A 27 6.751 4.063 -12.502 1.00 12.42 H new ATOM 0 HD11 LEU A 27 9.196 4.311 -12.521 1.00 61.35 H new ATOM 0 HD12 LEU A 27 8.664 2.854 -13.393 1.00 61.35 H new ATOM 0 HD13 LEU A 27 9.179 4.296 -14.301 1.00 61.35 H new ATOM 0 HD21 LEU A 27 7.727 6.317 -12.412 1.00 61.14 H new ATOM 0 HD22 LEU A 27 7.615 6.431 -14.185 1.00 61.14 H new ATOM 0 HD23 LEU A 27 6.134 6.308 -13.206 1.00 61.14 H new ATOM 411 N ASP A 28 7.831 2.100 -16.967 1.00 24.41 N ATOM 412 CA ASP A 28 8.761 1.045 -17.332 1.00 3.53 C ATOM 413 C ASP A 28 9.832 1.616 -18.264 1.00 13.14 C ATOM 414 O ASP A 28 11.023 1.387 -18.062 1.00 64.14 O ATOM 415 CB ASP A 28 8.046 -0.088 -18.071 1.00 22.34 C ATOM 416 CG ASP A 28 8.515 -1.498 -17.703 1.00 32.32 C ATOM 417 OD1 ASP A 28 9.683 -1.857 -17.914 1.00 41.24 O ATOM 418 OD2 ASP A 28 7.612 -2.250 -17.171 1.00 2.24 O ATOM 0 H ASP A 28 6.871 1.949 -17.277 1.00 24.41 H new ATOM 0 HA ASP A 28 9.205 0.654 -16.416 1.00 3.53 H new ATOM 0 HB2 ASP A 28 6.977 -0.014 -17.872 1.00 22.34 H new ATOM 0 HB3 ASP A 28 8.181 0.055 -19.143 1.00 22.34 H new ATOM 424 N LYS A 29 9.369 2.348 -19.267 1.00 61.43 N ATOM 425 CA LYS A 29 10.271 2.953 -20.230 1.00 35.43 C ATOM 426 C LYS A 29 11.238 3.889 -19.500 1.00 52.11 C ATOM 427 O LYS A 29 12.386 4.046 -19.913 1.00 73.13 O ATOM 428 CB LYS A 29 9.482 3.638 -21.349 1.00 24.42 C ATOM 429 CG LYS A 29 8.467 2.676 -21.970 1.00 51.03 C ATOM 430 CD LYS A 29 8.796 2.406 -23.440 1.00 73.55 C ATOM 431 CE LYS A 29 7.519 2.310 -24.278 1.00 20.32 C ATOM 432 NZ LYS A 29 7.177 0.895 -24.541 1.00 43.34 N ATOM 0 H LYS A 29 8.380 2.535 -19.433 1.00 61.43 H new ATOM 0 HA LYS A 29 10.874 2.187 -20.718 1.00 35.43 H new ATOM 0 HB2 LYS A 29 8.965 4.512 -20.952 1.00 24.42 H new ATOM 0 HB3 LYS A 29 10.168 3.995 -22.117 1.00 24.42 H new ATOM 0 HG2 LYS A 29 8.464 1.737 -21.416 1.00 51.03 H new ATOM 0 HG3 LYS A 29 7.465 3.097 -21.889 1.00 51.03 H new ATOM 0 HD2 LYS A 29 9.430 3.203 -23.827 1.00 73.55 H new ATOM 0 HD3 LYS A 29 9.362 1.478 -23.525 1.00 73.55 H new ATOM 0 HE2 LYS A 29 6.696 2.798 -23.755 1.00 20.32 H new ATOM 0 HE3 LYS A 29 7.655 2.839 -25.221 1.00 20.32 H new ATOM 0 HZ1 LYS A 29 6.308 0.848 -25.111 1.00 43.34 H new ATOM 0 HZ2 LYS A 29 7.956 0.440 -25.059 1.00 43.34 H new ATOM 0 HZ3 LYS A 29 7.026 0.401 -23.638 1.00 43.34 H new ATOM 445 N TRP A 30 10.738 4.484 -18.428 1.00 73.42 N ATOM 446 CA TRP A 30 11.543 5.400 -17.636 1.00 11.41 C ATOM 447 C TRP A 30 12.673 4.597 -16.990 1.00 51.02 C ATOM 448 O TRP A 30 13.845 4.815 -17.290 1.00 32.12 O ATOM 449 CB TRP A 30 10.680 6.146 -16.617 1.00 31.53 C ATOM 450 CG TRP A 30 11.466 7.110 -15.725 1.00 10.21 C ATOM 451 CD1 TRP A 30 11.714 8.411 -15.933 1.00 44.43 C ATOM 452 CD2 TRP A 30 12.100 6.795 -14.468 1.00 45.22 C ATOM 453 NE1 TRP A 30 12.458 8.954 -14.906 1.00 60.21 N ATOM 454 CE2 TRP A 30 12.700 7.940 -13.986 1.00 72.32 C ATOM 455 CE3 TRP A 30 12.165 5.582 -13.760 1.00 51.44 C ATOM 456 CZ2 TRP A 30 13.408 7.986 -12.779 1.00 51.34 C ATOM 457 CZ3 TRP A 30 12.875 5.644 -12.555 1.00 22.15 C ATOM 458 CH2 TRP A 30 13.485 6.790 -12.057 1.00 0.42 C ATOM 0 H TRP A 30 9.786 4.350 -18.088 1.00 73.42 H new ATOM 0 HA TRP A 30 11.982 6.173 -18.266 1.00 11.41 H new ATOM 0 HB2 TRP A 30 9.909 6.705 -17.148 1.00 31.53 H new ATOM 0 HB3 TRP A 30 10.169 5.418 -15.987 1.00 31.53 H new ATOM 0 HD1 TRP A 30 11.374 8.964 -16.796 1.00 44.43 H new ATOM 0 HE1 TRP A 30 12.773 9.922 -14.835 1.00 60.21 H new ATOM 0 HE3 TRP A 30 11.703 4.674 -14.118 1.00 51.44 H new ATOM 0 HZ2 TRP A 30 13.870 8.896 -12.424 1.00 51.34 H new ATOM 0 HZ3 TRP A 30 12.954 4.739 -11.972 1.00 22.15 H new ATOM 0 HH2 TRP A 30 14.016 6.757 -11.117 1.00 0.42 H new ATOM 469 N ALA A 31 12.281 3.684 -16.113 1.00 12.12 N ATOM 470 CA ALA A 31 13.247 2.847 -15.422 1.00 1.01 C ATOM 471 C ALA A 31 14.140 2.150 -16.450 1.00 22.20 C ATOM 472 O ALA A 31 15.292 1.828 -16.160 1.00 45.42 O ATOM 473 CB ALA A 31 12.509 1.854 -14.521 1.00 22.43 C ATOM 0 H ALA A 31 11.308 3.506 -15.865 1.00 12.12 H new ATOM 0 HA ALA A 31 13.891 3.451 -14.783 1.00 1.01 H new ATOM 0 HB1 ALA A 31 13.233 1.226 -14.002 1.00 22.43 H new ATOM 0 HB2 ALA A 31 11.913 2.400 -13.790 1.00 22.43 H new ATOM 0 HB3 ALA A 31 11.855 1.228 -15.128 1.00 22.43 H new ATOM 479 N SER A 32 13.576 1.938 -17.630 1.00 21.20 N ATOM 480 CA SER A 32 14.307 1.286 -18.703 1.00 44.13 C ATOM 481 C SER A 32 15.648 1.987 -18.925 1.00 73.34 C ATOM 482 O SER A 32 16.632 1.351 -19.298 1.00 13.33 O ATOM 483 CB SER A 32 13.492 1.275 -19.997 1.00 4.33 C ATOM 484 OG SER A 32 13.753 0.114 -20.782 1.00 74.24 O ATOM 0 H SER A 32 12.621 2.206 -17.867 1.00 21.20 H new ATOM 0 HA SER A 32 14.490 0.252 -18.412 1.00 44.13 H new ATOM 0 HB2 SER A 32 12.430 1.319 -19.757 1.00 4.33 H new ATOM 0 HB3 SER A 32 13.724 2.166 -20.580 1.00 4.33 H new ATOM 0 HG SER A 32 13.212 0.143 -21.599 1.00 74.24 H new ATOM 490 N LEU A 33 15.643 3.291 -18.687 1.00 25.02 N ATOM 491 CA LEU A 33 16.847 4.087 -18.857 1.00 62.24 C ATOM 492 C LEU A 33 17.991 3.449 -18.066 1.00 3.32 C ATOM 493 O LEU A 33 19.115 3.354 -18.559 1.00 13.31 O ATOM 494 CB LEU A 33 16.582 5.547 -18.483 1.00 4.33 C ATOM 495 CG LEU A 33 16.322 5.823 -17.001 1.00 53.05 C ATOM 496 CD1 LEU A 33 17.626 6.139 -16.265 1.00 31.11 C ATOM 497 CD2 LEU A 33 15.280 6.930 -16.824 1.00 21.43 C ATOM 0 H LEU A 33 14.825 3.816 -18.378 1.00 25.02 H new ATOM 0 HA LEU A 33 17.150 4.100 -19.904 1.00 62.24 H new ATOM 0 HB2 LEU A 33 17.438 6.143 -18.798 1.00 4.33 H new ATOM 0 HB3 LEU A 33 15.722 5.897 -19.054 1.00 4.33 H new ATOM 0 HG LEU A 33 15.910 4.919 -16.552 1.00 53.05 H new ATOM 0 HD11 LEU A 33 17.413 6.331 -15.213 1.00 31.11 H new ATOM 0 HD12 LEU A 33 18.306 5.291 -16.348 1.00 31.11 H new ATOM 0 HD13 LEU A 33 18.090 7.020 -16.708 1.00 31.11 H new ATOM 0 HD21 LEU A 33 15.114 7.107 -15.761 1.00 21.43 H new ATOM 0 HD22 LEU A 33 15.640 7.846 -17.292 1.00 21.43 H new ATOM 0 HD23 LEU A 33 14.344 6.627 -17.292 1.00 21.43 H new ATOM 509 N TRP A 34 17.667 3.026 -16.853 1.00 51.33 N ATOM 510 CA TRP A 34 18.653 2.399 -15.990 1.00 75.03 C ATOM 511 C TRP A 34 19.204 1.170 -16.716 1.00 50.13 C ATOM 512 O TRP A 34 20.410 0.927 -16.705 1.00 64.05 O ATOM 513 CB TRP A 34 18.053 2.066 -14.622 1.00 50.30 C ATOM 514 CG TRP A 34 17.782 3.292 -13.747 1.00 4.23 C ATOM 515 CD1 TRP A 34 16.818 4.212 -13.891 1.00 64.21 C ATOM 516 CD2 TRP A 34 18.527 3.695 -12.579 1.00 63.31 C ATOM 517 NE1 TRP A 34 16.888 5.175 -12.905 1.00 0.41 N ATOM 518 CE2 TRP A 34 17.960 4.850 -12.081 1.00 55.23 C ATOM 519 CE3 TRP A 34 19.643 3.103 -11.962 1.00 1.23 C ATOM 520 CZ2 TRP A 34 18.440 5.513 -10.946 1.00 23.33 C ATOM 521 CZ3 TRP A 34 20.112 3.777 -10.828 1.00 40.14 C ATOM 522 CH2 TRP A 34 19.552 4.941 -10.315 1.00 53.32 C ATOM 0 H TRP A 34 16.735 3.105 -16.447 1.00 51.33 H new ATOM 0 HA TRP A 34 19.478 3.083 -15.787 1.00 75.03 H new ATOM 0 HB2 TRP A 34 17.119 1.523 -14.768 1.00 50.30 H new ATOM 0 HB3 TRP A 34 18.731 1.397 -14.092 1.00 50.30 H new ATOM 0 HD1 TRP A 34 16.080 4.201 -14.679 1.00 64.21 H new ATOM 0 HE1 TRP A 34 16.267 5.978 -12.800 1.00 0.41 H new ATOM 0 HE3 TRP A 34 20.103 2.199 -12.334 1.00 1.23 H new ATOM 0 HZ2 TRP A 34 17.978 6.417 -10.577 1.00 23.33 H new ATOM 0 HZ3 TRP A 34 20.969 3.364 -10.316 1.00 40.14 H new ATOM 0 HH2 TRP A 34 19.972 5.402 -9.434 1.00 53.32 H new ATOM 533 N ASN A 35 18.294 0.429 -17.330 1.00 44.42 N ATOM 534 CA ASN A 35 18.674 -0.769 -18.060 1.00 44.40 C ATOM 535 C ASN A 35 18.402 -0.560 -19.551 1.00 30.34 C ATOM 536 O ASN A 35 19.332 -0.501 -20.353 1.00 23.43 O ATOM 537 CB ASN A 35 17.860 -1.978 -17.596 1.00 40.54 C ATOM 538 CG ASN A 35 16.421 -1.577 -17.264 1.00 33.44 C ATOM 539 OD1 ASN A 35 16.303 -0.865 -16.146 1.00 54.21 O flip ATOM 540 ND2 ASN A 35 15.481 -1.891 -17.975 1.00 14.10 N flip ATOM 0 H ASN A 35 17.295 0.634 -17.337 1.00 44.42 H new ATOM 0 HA ASN A 35 19.732 -0.955 -17.876 1.00 44.40 H new ATOM 0 HB2 ASN A 35 17.858 -2.740 -18.375 1.00 40.54 H new ATOM 0 HB3 ASN A 35 18.329 -2.421 -16.718 1.00 40.54 H new ATOM 0 HD21 ASN A 35 15.642 -2.439 -18.820 1.00 14.10 H new ATOM 0 HD22 ASN A 35 14.534 -1.606 -17.724 1.00 14.10 H new