USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 238 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 1 ALA N :NH3+ -178:sc= 1.19 (180deg=1.17) USER MOD Single : A 4 ASN : amide:sc=-0.00935 X(o=-0.0094,f=-0.0094) USER MOD Single : A 11 SER OG : rot 77:sc= 1.25 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0474) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.000618 X(o=-0.00062,f=-0.00062) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.015 22.092 18.381 1.00 0.00 N ATOM 2 CA ALA A 1 11.561 23.298 19.033 1.00 0.00 C ATOM 3 C ALA A 1 12.427 24.092 18.055 1.00 0.00 C ATOM 4 O ALA A 1 12.992 23.522 17.121 1.00 0.00 O ATOM 5 CB ALA A 1 12.349 22.932 20.298 1.00 0.00 C ATOM 0 H1 ALA A 1 10.402 21.583 19.050 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.461 22.370 17.546 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.797 21.472 18.087 1.00 0.00 H new ATOM 0 HA ALA A 1 10.726 23.929 19.336 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.740 23.839 20.758 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.691 22.423 21.002 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.176 22.274 20.033 1.00 0.00 H new ATOM 13 N PHE A 2 12.570 25.400 18.275 1.00 0.00 N ATOM 14 CA PHE A 2 13.359 26.316 17.445 1.00 0.00 C ATOM 15 C PHE A 2 14.416 27.033 18.306 1.00 0.00 C ATOM 16 O PHE A 2 14.157 28.083 18.902 1.00 0.00 O ATOM 17 CB PHE A 2 12.420 27.311 16.738 1.00 0.00 C ATOM 18 CG PHE A 2 11.391 26.709 15.797 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.034 27.080 15.900 1.00 0.00 C ATOM 20 CD2 PHE A 2 11.790 25.815 14.786 1.00 0.00 C ATOM 21 CE1 PHE A 2 9.083 26.548 15.011 1.00 0.00 C ATOM 22 CE2 PHE A 2 10.838 25.271 13.908 1.00 0.00 C ATOM 23 CZ PHE A 2 9.485 25.637 14.019 1.00 0.00 C ATOM 0 H PHE A 2 12.124 25.869 19.064 1.00 0.00 H new ATOM 0 HA PHE A 2 13.891 25.754 16.677 1.00 0.00 H new ATOM 0 HB2 PHE A 2 11.893 27.885 17.500 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.030 28.016 16.173 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.724 27.776 16.665 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.831 25.546 14.685 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.046 26.839 15.090 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.146 24.570 13.146 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.755 25.218 13.342 1.00 0.00 H new ATOM 33 N CYS A 3 15.617 26.466 18.386 1.00 0.00 N ATOM 34 CA CYS A 3 16.748 27.034 19.126 1.00 0.00 C ATOM 35 C CYS A 3 17.331 28.306 18.473 1.00 0.00 C ATOM 36 O CYS A 3 17.061 28.606 17.309 1.00 0.00 O ATOM 37 CB CYS A 3 17.819 25.944 19.249 1.00 0.00 C ATOM 38 SG CYS A 3 18.479 25.352 17.674 1.00 0.00 S ATOM 0 H CYS A 3 15.839 25.581 17.930 1.00 0.00 H new ATOM 0 HA CYS A 3 16.395 27.352 20.107 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.642 26.329 19.851 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.396 25.098 19.791 1.00 0.00 H new ATOM 43 N ASN A 4 18.169 29.041 19.212 1.00 0.00 N ATOM 44 CA ASN A 4 18.893 30.222 18.731 1.00 0.00 C ATOM 45 C ASN A 4 20.320 30.232 19.302 1.00 0.00 C ATOM 46 O ASN A 4 20.537 30.427 20.501 1.00 0.00 O ATOM 47 CB ASN A 4 18.108 31.508 19.066 1.00 0.00 C ATOM 48 CG ASN A 4 16.821 31.634 18.270 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.720 31.551 18.799 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.907 31.814 16.972 1.00 0.00 N ATOM 0 H ASN A 4 18.368 28.824 20.189 1.00 0.00 H new ATOM 0 HA ASN A 4 18.981 30.181 17.645 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.874 31.519 20.131 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.738 32.375 18.869 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.059 31.884 16.410 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.822 31.884 16.526 1.00 0.00 H new ATOM 57 N LEU A 5 21.300 29.992 18.429 1.00 0.00 N ATOM 58 CA LEU A 5 22.698 29.726 18.793 1.00 0.00 C ATOM 59 C LEU A 5 23.358 30.854 19.621 1.00 0.00 C ATOM 60 O LEU A 5 24.030 30.543 20.600 1.00 0.00 O ATOM 61 CB LEU A 5 23.497 29.401 17.513 1.00 0.00 C ATOM 62 CG LEU A 5 24.519 28.252 17.643 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.164 28.001 16.282 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.624 28.520 18.660 1.00 0.00 C ATOM 0 H LEU A 5 21.142 29.976 17.421 1.00 0.00 H new ATOM 0 HA LEU A 5 22.707 28.864 19.460 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.793 29.150 16.720 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.026 30.300 17.197 1.00 0.00 H new ATOM 0 HG LEU A 5 23.963 27.384 17.998 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.888 27.190 16.366 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.395 27.727 15.560 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.671 28.906 15.947 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.302 27.667 18.694 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.178 29.413 18.369 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.183 28.672 19.645 1.00 0.00 H new ATOM 76 N ARG A 6 23.111 32.136 19.324 1.00 0.00 N ATOM 77 CA ARG A 6 23.622 33.267 20.137 1.00 0.00 C ATOM 78 C ARG A 6 23.085 33.242 21.573 1.00 0.00 C ATOM 79 O ARG A 6 23.866 33.304 22.523 1.00 0.00 O ATOM 80 CB ARG A 6 23.338 34.628 19.466 1.00 0.00 C ATOM 81 CG ARG A 6 24.031 35.784 20.223 1.00 0.00 C ATOM 82 CD ARG A 6 24.090 37.104 19.438 1.00 0.00 C ATOM 83 NE ARG A 6 22.756 37.641 19.119 1.00 0.00 N ATOM 84 CZ ARG A 6 22.497 38.758 18.466 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.406 39.619 18.111 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.284 39.071 18.134 1.00 0.00 N ATOM 0 H ARG A 6 22.555 32.426 18.520 1.00 0.00 H new ATOM 0 HA ARG A 6 24.703 33.140 20.194 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.687 34.606 18.433 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.263 34.803 19.436 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.505 35.956 21.162 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.046 35.480 20.478 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.644 37.842 20.019 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.643 36.946 18.512 1.00 0.00 H new ATOM 0 HE ARG A 6 21.953 37.096 19.434 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.386 39.448 18.337 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.138 40.465 17.607 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.512 38.450 18.377 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.101 39.938 17.629 1.00 0.00 H new ATOM 100 N ARG A 7 21.768 33.074 21.753 1.00 0.00 N ATOM 101 CA ARG A 7 21.142 32.939 23.083 1.00 0.00 C ATOM 102 C ARG A 7 21.641 31.685 23.812 1.00 0.00 C ATOM 103 O ARG A 7 21.858 31.732 25.023 1.00 0.00 O ATOM 104 CB ARG A 7 19.608 32.969 22.934 1.00 0.00 C ATOM 105 CG ARG A 7 18.801 32.823 24.241 1.00 0.00 C ATOM 106 CD ARG A 7 19.198 33.777 25.381 1.00 0.00 C ATOM 107 NE ARG A 7 18.907 35.192 25.090 1.00 0.00 N ATOM 108 CZ ARG A 7 19.535 36.240 25.593 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.568 36.177 26.380 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.112 37.429 25.311 1.00 0.00 N ATOM 0 H ARG A 7 21.102 33.027 20.982 1.00 0.00 H new ATOM 0 HA ARG A 7 21.436 33.783 23.707 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.327 33.909 22.459 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.312 32.168 22.256 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.746 32.977 24.014 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.904 31.798 24.597 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.671 33.485 26.289 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.264 33.667 25.582 1.00 0.00 H new ATOM 0 HE ARG A 7 18.147 35.381 24.437 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.949 35.270 26.650 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.998 37.034 26.727 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.300 37.551 24.705 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.590 38.245 25.694 1.00 0.00 H new ATOM 124 N CYS A 8 21.893 30.598 23.087 1.00 0.00 N ATOM 125 CA CYS A 8 22.544 29.400 23.618 1.00 0.00 C ATOM 126 C CYS A 8 23.989 29.673 24.087 1.00 0.00 C ATOM 127 O CYS A 8 24.325 29.390 25.234 1.00 0.00 O ATOM 128 CB CYS A 8 22.481 28.296 22.558 1.00 0.00 C ATOM 129 SG CYS A 8 23.391 26.781 22.967 1.00 0.00 S ATOM 0 H CYS A 8 21.648 30.522 22.100 1.00 0.00 H new ATOM 0 HA CYS A 8 22.009 29.074 24.510 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.436 28.038 22.387 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.870 28.692 21.620 1.00 0.00 H new ATOM 134 N GLU A 9 24.831 30.284 23.251 1.00 0.00 N ATOM 135 CA GLU A 9 26.219 30.651 23.580 1.00 0.00 C ATOM 136 C GLU A 9 26.317 31.582 24.795 1.00 0.00 C ATOM 137 O GLU A 9 27.196 31.366 25.629 1.00 0.00 O ATOM 138 CB GLU A 9 26.896 31.293 22.356 1.00 0.00 C ATOM 139 CG GLU A 9 27.442 30.263 21.346 1.00 0.00 C ATOM 140 CD GLU A 9 28.972 30.127 21.405 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.528 30.035 22.527 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.635 30.134 20.332 1.00 0.00 O1- ATOM 0 H GLU A 9 24.564 30.546 22.302 1.00 0.00 H new ATOM 0 HA GLU A 9 26.739 29.732 23.849 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.179 31.940 21.851 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.715 31.928 22.695 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.987 29.292 21.542 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.146 30.556 20.339 1.00 0.00 H new ATOM 149 N LEU A 10 25.402 32.548 24.946 1.00 0.00 N ATOM 150 CA LEU A 10 25.277 33.393 26.143 1.00 0.00 C ATOM 151 C LEU A 10 24.804 32.591 27.366 1.00 0.00 C ATOM 152 O LEU A 10 25.336 32.738 28.464 1.00 0.00 O ATOM 153 CB LEU A 10 24.303 34.553 25.850 1.00 0.00 C ATOM 154 CG LEU A 10 24.823 35.600 24.847 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.687 36.543 24.449 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.962 36.436 25.430 1.00 0.00 C ATOM 0 H LEU A 10 24.714 32.769 24.226 1.00 0.00 H new ATOM 0 HA LEU A 10 26.263 33.791 26.383 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.371 34.137 25.468 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.067 35.056 26.788 1.00 0.00 H new ATOM 0 HG LEU A 10 25.199 35.057 23.980 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.059 37.282 23.739 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.883 35.970 23.988 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.308 37.051 25.336 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.298 37.161 24.689 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.610 36.961 26.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.792 35.783 25.700 1.00 0.00 H new ATOM 168 N SER A 11 23.850 31.678 27.177 1.00 0.00 N ATOM 169 CA SER A 11 23.347 30.818 28.259 1.00 0.00 C ATOM 170 C SER A 11 24.414 29.845 28.781 1.00 0.00 C ATOM 171 O SER A 11 24.425 29.540 29.974 1.00 0.00 O ATOM 172 CB SER A 11 22.092 30.061 27.819 1.00 0.00 C ATOM 173 OG SER A 11 21.090 30.977 27.400 1.00 0.00 O ATOM 0 H SER A 11 23.403 31.511 26.275 1.00 0.00 H new ATOM 0 HA SER A 11 23.084 31.477 29.087 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.336 29.380 27.004 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.718 29.452 28.642 1.00 0.00 H new ATOM 0 HG SER A 11 21.307 31.313 26.505 1.00 0.00 H new ATOM 179 N CYS A 12 25.338 29.399 27.921 1.00 0.00 N ATOM 180 CA CYS A 12 26.539 28.664 28.318 1.00 0.00 C ATOM 181 C CYS A 12 27.652 29.584 28.847 1.00 0.00 C ATOM 182 O CYS A 12 28.401 29.168 29.733 1.00 0.00 O ATOM 183 CB CYS A 12 27.065 27.847 27.135 1.00 0.00 C ATOM 184 SG CYS A 12 25.915 26.613 26.485 1.00 0.00 S ATOM 0 H CYS A 12 25.268 29.543 26.914 1.00 0.00 H new ATOM 0 HA CYS A 12 26.251 28.002 29.135 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.332 28.532 26.330 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.981 27.342 27.441 1.00 0.00 H new ATOM 189 N ARG A 13 27.753 30.840 28.380 1.00 0.00 N ATOM 190 CA ARG A 13 28.724 31.828 28.887 1.00 0.00 C ATOM 191 C ARG A 13 28.523 32.102 30.375 1.00 0.00 C ATOM 192 O ARG A 13 29.508 32.206 31.101 1.00 0.00 O ATOM 193 CB ARG A 13 28.644 33.130 28.059 1.00 0.00 C ATOM 194 CG ARG A 13 29.729 34.180 28.356 1.00 0.00 C ATOM 195 CD ARG A 13 31.164 33.633 28.383 1.00 0.00 C ATOM 196 NE ARG A 13 31.442 32.734 27.250 1.00 0.00 N ATOM 197 CZ ARG A 13 32.492 31.955 27.114 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.520 32.006 27.908 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 32.519 31.079 26.159 1.00 0.00 N ATOM 0 H ARG A 13 27.159 31.202 27.634 1.00 0.00 H new ATOM 0 HA ARG A 13 29.724 31.409 28.774 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.697 32.870 27.002 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.668 33.586 28.227 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.669 34.967 27.604 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.513 34.643 29.319 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.868 34.465 28.365 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.328 33.097 29.318 1.00 0.00 H new ATOM 0 HE ARG A 13 30.753 32.714 26.498 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.536 32.673 28.679 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.311 31.379 27.760 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.729 30.998 25.519 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.330 30.471 26.047 1.00 0.00 H new ATOM 213 N SER A 14 27.282 32.099 30.855 1.00 0.00 N ATOM 214 CA SER A 14 26.962 32.128 32.292 1.00 0.00 C ATOM 215 C SER A 14 27.517 30.935 33.084 1.00 0.00 C ATOM 216 O SER A 14 27.799 31.064 34.275 1.00 0.00 O ATOM 217 CB SER A 14 25.445 32.156 32.468 1.00 0.00 C ATOM 218 OG SER A 14 24.915 33.319 31.862 1.00 0.00 O ATOM 0 H SER A 14 26.457 32.076 30.256 1.00 0.00 H new ATOM 0 HA SER A 14 27.439 33.024 32.689 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.001 31.267 32.020 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.192 32.139 33.528 1.00 0.00 H new ATOM 0 HG SER A 14 23.942 33.332 31.976 1.00 0.00 H new ATOM 224 N LEU A 15 27.702 29.776 32.442 1.00 0.00 N ATOM 225 CA LEU A 15 28.287 28.565 33.036 1.00 0.00 C ATOM 226 C LEU A 15 29.825 28.515 32.877 1.00 0.00 C ATOM 227 O LEU A 15 30.482 27.762 33.599 1.00 0.00 O ATOM 228 CB LEU A 15 27.621 27.311 32.423 1.00 0.00 C ATOM 229 CG LEU A 15 26.080 27.346 32.359 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.532 26.061 31.739 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.433 27.525 33.734 1.00 0.00 C ATOM 0 H LEU A 15 27.441 29.649 31.464 1.00 0.00 H new ATOM 0 HA LEU A 15 28.090 28.588 34.108 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.007 27.172 31.413 1.00 0.00 H new ATOM 0 HB3 LEU A 15 27.924 26.439 33.003 1.00 0.00 H new ATOM 0 HG LEU A 15 25.829 28.208 31.742 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.444 26.109 31.705 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.923 25.950 30.727 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.839 25.206 32.342 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.348 27.542 33.626 1.00 0.00 H new ATOM 0 HD22 LEU A 15 25.720 26.697 34.382 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.769 28.464 34.175 1.00 0.00 H new ATOM 243 N GLY A 16 30.389 29.313 31.963 1.00 0.00 N ATOM 244 CA GLY A 16 31.817 29.341 31.603 1.00 0.00 C ATOM 245 C GLY A 16 32.158 28.463 30.386 1.00 0.00 C ATOM 246 O GLY A 16 33.288 27.982 30.259 1.00 0.00 O ATOM 0 H GLY A 16 29.841 29.988 31.429 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.111 30.369 31.393 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.406 29.009 32.458 1.00 0.00 H new ATOM 250 N LEU A 17 31.166 28.197 29.526 1.00 0.00 N ATOM 251 CA LEU A 17 31.216 27.246 28.421 1.00 0.00 C ATOM 252 C LEU A 17 30.822 27.880 27.077 1.00 0.00 C ATOM 253 O LEU A 17 30.193 28.938 27.037 1.00 0.00 O ATOM 254 CB LEU A 17 30.295 26.053 28.737 1.00 0.00 C ATOM 255 CG LEU A 17 30.461 25.382 30.105 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.412 24.284 30.301 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.839 24.749 30.310 1.00 0.00 C ATOM 0 H LEU A 17 30.263 28.667 29.590 1.00 0.00 H new ATOM 0 HA LEU A 17 32.248 26.910 28.318 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.262 26.391 28.650 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.448 25.295 27.968 1.00 0.00 H new ATOM 0 HG LEU A 17 30.337 26.183 30.834 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.548 23.821 31.278 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.414 24.719 30.241 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.526 23.529 29.523 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.886 24.293 31.299 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.006 23.986 29.550 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.608 25.517 30.228 1.00 0.00 H new ATOM 269 N LEU A 18 31.133 27.201 25.972 1.00 0.00 N ATOM 270 CA LEU A 18 30.633 27.567 24.638 1.00 0.00 C ATOM 271 C LEU A 18 29.319 26.844 24.363 1.00 0.00 C ATOM 272 O LEU A 18 29.157 25.705 24.798 1.00 0.00 O ATOM 273 CB LEU A 18 31.618 27.212 23.511 1.00 0.00 C ATOM 274 CG LEU A 18 33.007 27.869 23.613 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.994 27.015 24.413 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.603 28.037 22.218 1.00 0.00 C ATOM 0 H LEU A 18 31.739 26.380 25.972 1.00 0.00 H new ATOM 0 HA LEU A 18 30.499 28.649 24.645 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.748 26.130 23.493 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.170 27.495 22.558 1.00 0.00 H new ATOM 0 HG LEU A 18 32.861 28.826 24.114 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.959 27.520 24.457 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.613 26.870 25.424 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.113 26.046 23.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.586 28.502 22.296 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.700 27.060 21.744 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.949 28.669 21.617 1.00 0.00 H new ATOM 288 N GLY A 19 28.407 27.476 23.624 1.00 0.00 N ATOM 289 CA GLY A 19 27.122 26.880 23.240 1.00 0.00 C ATOM 290 C GLY A 19 27.089 26.310 21.819 1.00 0.00 C ATOM 291 O GLY A 19 27.752 26.830 20.919 1.00 0.00 O ATOM 0 H GLY A 19 28.538 28.424 23.271 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.880 26.084 23.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.342 27.636 23.334 1.00 0.00 H new ATOM 295 N LYS A 20 26.283 25.262 21.618 1.00 0.00 N ATOM 296 CA LYS A 20 25.916 24.685 20.314 1.00 0.00 C ATOM 297 C LYS A 20 24.472 24.171 20.360 1.00 0.00 C ATOM 298 O LYS A 20 24.110 23.465 21.302 1.00 0.00 O ATOM 299 CB LYS A 20 26.864 23.527 19.939 1.00 0.00 C ATOM 300 CG LYS A 20 28.233 23.954 19.373 1.00 0.00 C ATOM 301 CD LYS A 20 29.388 23.821 20.381 1.00 0.00 C ATOM 302 CE LYS A 20 30.738 24.225 19.768 1.00 0.00 C ATOM 303 NZ LYS A 20 31.174 23.302 18.690 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.846 24.767 22.396 1.00 0.00 H new ATOM 0 HA LYS A 20 26.004 25.465 19.558 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.031 22.914 20.825 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.366 22.895 19.203 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.458 23.349 18.495 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.171 24.990 19.039 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.184 24.445 21.251 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.444 22.791 20.734 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.663 25.236 19.368 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.496 24.248 20.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.146 23.537 18.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.142 22.322 19.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.539 23.399 17.872 1.00 0.00 H new ATOM 317 N CYS A 21 23.641 24.498 19.365 1.00 0.00 N ATOM 318 CA CYS A 21 22.332 23.841 19.242 1.00 0.00 C ATOM 319 C CYS A 21 22.477 22.441 18.615 1.00 0.00 C ATOM 320 O CYS A 21 22.858 22.308 17.445 1.00 0.00 O ATOM 321 CB CYS A 21 21.340 24.710 18.470 1.00 0.00 C ATOM 322 SG CYS A 21 19.747 23.874 18.243 1.00 0.00 S ATOM 0 H CYS A 21 23.842 25.196 18.649 1.00 0.00 H new ATOM 0 HA CYS A 21 21.926 23.711 20.245 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.186 25.647 19.004 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.760 24.963 17.496 1.00 0.00 H new ATOM 327 N ILE A 22 22.156 21.405 19.395 1.00 0.00 N ATOM 328 CA ILE A 22 22.304 19.986 19.043 1.00 0.00 C ATOM 329 C ILE A 22 21.030 19.245 19.481 1.00 0.00 C ATOM 330 O ILE A 22 20.697 19.180 20.669 1.00 0.00 O ATOM 331 CB ILE A 22 23.597 19.397 19.668 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.859 20.119 19.134 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.699 17.884 19.402 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.180 19.692 19.790 1.00 0.00 C ATOM 0 H ILE A 22 21.769 21.536 20.330 1.00 0.00 H new ATOM 0 HA ILE A 22 22.416 19.865 17.966 1.00 0.00 H new ATOM 0 HB ILE A 22 23.541 19.557 20.745 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.931 19.945 18.060 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.732 21.192 19.275 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.614 17.497 19.850 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.838 17.379 19.840 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.717 17.704 18.327 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.004 20.253 19.349 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.136 19.893 20.860 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.339 18.626 19.627 1.00 0.00 H new ATOM 346 N GLY A 23 20.298 18.706 18.509 1.00 0.00 N ATOM 347 CA GLY A 23 19.011 18.041 18.738 1.00 0.00 C ATOM 348 C GLY A 23 17.890 19.016 19.106 1.00 0.00 C ATOM 349 O GLY A 23 17.056 18.690 19.947 1.00 0.00 O ATOM 0 H GLY A 23 20.582 18.717 17.529 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.727 17.492 17.840 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.124 17.308 19.537 1.00 0.00 H new ATOM 353 N GLU A 24 17.893 20.221 18.520 1.00 0.00 N ATOM 354 CA GLU A 24 17.003 21.359 18.822 1.00 0.00 C ATOM 355 C GLU A 24 17.135 21.978 20.230 1.00 0.00 C ATOM 356 O GLU A 24 16.412 22.920 20.553 1.00 0.00 O ATOM 357 CB GLU A 24 15.530 21.047 18.505 1.00 0.00 C ATOM 358 CG GLU A 24 15.301 20.513 17.089 1.00 0.00 C ATOM 359 CD GLU A 24 13.814 20.360 16.750 1.00 0.00 C ATOM 360 OE1 GLU A 24 12.974 20.182 17.669 1.00 0.00 O ATOM 361 OE2 GLU A 24 13.462 20.419 15.543 1.00 0.00 O1- ATOM 0 H GLU A 24 18.555 20.445 17.777 1.00 0.00 H new ATOM 0 HA GLU A 24 17.366 22.132 18.145 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.161 20.315 19.223 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.939 21.953 18.641 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.766 21.188 16.371 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.795 19.547 16.985 1.00 0.00 H new ATOM 368 N GLU A 25 18.064 21.506 21.060 1.00 0.00 N ATOM 369 CA GLU A 25 18.344 22.031 22.404 1.00 0.00 C ATOM 370 C GLU A 25 19.790 22.533 22.524 1.00 0.00 C ATOM 371 O GLU A 25 20.690 22.123 21.788 1.00 0.00 O ATOM 372 CB GLU A 25 18.033 20.965 23.470 1.00 0.00 C ATOM 373 CG GLU A 25 16.536 20.635 23.621 1.00 0.00 C ATOM 374 CD GLU A 25 15.731 21.742 24.320 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.051 22.108 25.476 1.00 0.00 O ATOM 376 OE2 GLU A 25 14.745 22.257 23.732 1.00 0.00 O1- ATOM 0 H GLU A 25 18.665 20.721 20.811 1.00 0.00 H new ATOM 0 HA GLU A 25 17.693 22.888 22.574 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.571 20.051 23.220 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.416 21.307 24.431 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.110 20.456 22.634 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.432 19.709 24.186 1.00 0.00 H new ATOM 383 N CYS A 26 20.024 23.452 23.459 1.00 0.00 N ATOM 384 CA CYS A 26 21.331 24.046 23.708 1.00 0.00 C ATOM 385 C CYS A 26 22.225 23.141 24.574 1.00 0.00 C ATOM 386 O CYS A 26 21.959 22.963 25.771 1.00 0.00 O ATOM 387 CB CYS A 26 21.115 25.409 24.372 1.00 0.00 C ATOM 388 SG CYS A 26 22.649 26.268 24.788 1.00 0.00 S ATOM 0 H CYS A 26 19.294 23.810 24.075 1.00 0.00 H new ATOM 0 HA CYS A 26 21.856 24.167 22.760 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.526 26.039 23.705 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.529 25.271 25.280 1.00 0.00 H new ATOM 393 N LYS A 27 23.285 22.578 23.983 1.00 0.00 N ATOM 394 CA LYS A 27 24.374 21.904 24.708 1.00 0.00 C ATOM 395 C LYS A 27 25.527 22.882 24.931 1.00 0.00 C ATOM 396 O LYS A 27 25.756 23.763 24.099 1.00 0.00 O ATOM 397 CB LYS A 27 24.896 20.675 23.951 1.00 0.00 C ATOM 398 CG LYS A 27 23.870 19.543 23.804 1.00 0.00 C ATOM 399 CD LYS A 27 24.599 18.249 23.414 1.00 0.00 C ATOM 400 CE LYS A 27 23.625 17.187 22.912 1.00 0.00 C ATOM 401 NZ LYS A 27 24.316 15.895 22.692 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.415 22.577 22.971 1.00 0.00 H new ATOM 0 HA LYS A 27 23.971 21.566 25.663 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.222 20.985 22.958 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.774 20.289 24.469 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.329 19.402 24.740 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.132 19.802 23.045 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.335 18.464 22.639 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.146 17.865 24.275 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.821 17.055 23.636 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.165 17.521 21.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.632 15.189 22.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.068 16.019 21.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.734 15.568 23.587 1.00 0.00 H new ATOM 415 N CYS A 28 26.288 22.676 26.005 1.00 0.00 N ATOM 416 CA CYS A 28 27.509 23.431 26.275 1.00 0.00 C ATOM 417 C CYS A 28 28.759 22.535 26.268 1.00 0.00 C ATOM 418 O CYS A 28 28.705 21.387 26.723 1.00 0.00 O ATOM 419 CB CYS A 28 27.386 24.188 27.600 1.00 0.00 C ATOM 420 SG CYS A 28 25.865 25.129 27.878 1.00 0.00 S ATOM 0 H CYS A 28 26.073 21.977 26.716 1.00 0.00 H new ATOM 0 HA CYS A 28 27.633 24.153 25.468 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.490 23.468 28.411 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.228 24.877 27.675 1.00 0.00 H new ATOM 425 N VAL A 29 29.894 23.071 25.808 1.00 0.00 N ATOM 426 CA VAL A 29 31.203 22.387 25.736 1.00 0.00 C ATOM 427 C VAL A 29 32.319 23.232 26.359 1.00 0.00 C ATOM 428 O VAL A 29 32.245 24.462 26.361 1.00 0.00 O ATOM 429 CB VAL A 29 31.569 21.967 24.296 1.00 0.00 C ATOM 430 CG1 VAL A 29 30.543 20.988 23.714 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.742 23.149 23.334 1.00 0.00 C ATOM 0 H VAL A 29 29.935 24.029 25.461 1.00 0.00 H new ATOM 0 HA VAL A 29 31.104 21.474 26.323 1.00 0.00 H new ATOM 0 HB VAL A 29 32.537 21.474 24.387 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.835 20.716 22.700 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.503 20.092 24.333 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.560 21.460 23.695 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.998 22.776 22.342 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.811 23.714 23.280 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.540 23.798 23.695 1.00 0.00 H new ATOM 441 N TYR A 30 33.352 22.580 26.901 1.00 0.00 N ATOM 442 CA TYR A 30 34.459 23.265 27.592 1.00 0.00 C ATOM 443 C TYR A 30 35.388 24.041 26.642 1.00 0.00 C ATOM 444 O TYR A 30 35.892 25.097 27.038 1.00 0.00 O ATOM 445 CB TYR A 30 35.258 22.240 28.412 1.00 0.00 C ATOM 446 CG TYR A 30 34.593 21.849 29.717 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.942 22.529 30.900 1.00 0.00 C ATOM 448 CD2 TYR A 30 33.624 20.825 29.753 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.319 22.197 32.118 1.00 0.00 C ATOM 450 CE2 TYR A 30 32.990 20.501 30.967 1.00 0.00 C ATOM 451 CZ TYR A 30 33.328 21.194 32.149 1.00 0.00 C ATOM 452 OH TYR A 30 32.695 20.908 33.314 1.00 0.00 O ATOM 0 H TYR A 30 33.448 21.565 26.876 1.00 0.00 H new ATOM 0 HA TYR A 30 34.015 24.012 28.250 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.409 21.344 27.809 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.245 22.650 28.626 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.690 23.308 30.873 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.369 20.290 28.850 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.599 22.709 33.027 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.244 19.721 30.994 1.00 0.00 H new ATOM 0 HH TYR A 30 32.040 20.194 33.164 1.00 0.00 H new ATOM 462 N ASN A 31 35.604 23.522 25.422 1.00 0.00 N ATOM 463 CA ASN A 31 36.363 24.108 24.305 1.00 0.00 C ATOM 464 C ASN A 31 35.827 23.584 22.963 1.00 0.00 C ATOM 465 O ASN A 31 35.862 24.337 21.967 1.00 0.00 O ATOM 466 CB ASN A 31 37.876 23.796 24.433 1.00 0.00 C ATOM 467 CG ASN A 31 38.596 24.424 25.611 1.00 0.00 C ATOM 468 OD1 ASN A 31 39.120 23.733 26.480 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.670 25.729 25.680 1.00 0.00 N ATOM 470 OXT ASN A 31 35.430 22.398 22.888 1.00 0.00 O1- ATOM 0 H ASN A 31 35.222 22.610 25.172 1.00 0.00 H new ATOM 0 HA ASN A 31 36.234 25.190 24.341 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.998 22.715 24.495 1.00 0.00 H new ATOM 0 HB3 ASN A 31 38.371 24.121 23.518 1.00 0.00 H new ATOM 0 HD21 ASN A 31 39.163 26.172 26.456 1.00 0.00 H new ATOM 0 HD22 ASN A 31 38.235 26.303 24.958 1.00 0.00 H new TER 477 ASN A 31