USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 SER N :NH3+ -176:sc= 0 (180deg=-0.026) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 140:sc= -0.177 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -132:sc= -0.615 (180deg=-3.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.017 -10.213 0.534 1.00 50.42 N ATOM 2 CA SER A 1 6.290 -10.613 1.732 1.00 34.34 C ATOM 3 C SER A 1 4.965 -9.864 1.840 1.00 20.01 C ATOM 4 O SER A 1 3.924 -10.459 2.119 1.00 0.23 O ATOM 5 CB SER A 1 7.138 -10.355 2.979 1.00 15.04 C ATOM 6 OG SER A 1 7.787 -11.539 3.409 1.00 33.10 O ATOM 0 H1 SER A 1 7.882 -10.784 0.446 1.00 50.42 H new ATOM 0 H2 SER A 1 6.417 -10.362 -0.302 1.00 50.42 H new ATOM 0 H3 SER A 1 7.272 -9.207 0.602 1.00 50.42 H new ATOM 0 HA SER A 1 6.079 -11.680 1.659 1.00 34.34 H new ATOM 0 HB2 SER A 1 7.881 -9.587 2.765 1.00 15.04 H new ATOM 0 HB3 SER A 1 6.505 -9.972 3.780 1.00 15.04 H new ATOM 0 HG SER A 1 8.324 -11.347 4.206 1.00 33.10 H new ATOM 12 N TRP A 2 5.013 -8.556 1.617 1.00 42.23 N ATOM 13 CA TRP A 2 3.817 -7.724 1.688 1.00 3.15 C ATOM 14 C TRP A 2 3.220 -7.508 0.302 1.00 5.12 C ATOM 15 O TRP A 2 2.007 -7.606 0.116 1.00 71.14 O ATOM 16 CB TRP A 2 4.147 -6.376 2.331 1.00 12.42 C ATOM 17 CG TRP A 2 3.785 -6.306 3.784 1.00 40.10 C ATOM 18 CD1 TRP A 2 4.640 -6.123 4.833 1.00 15.35 C ATOM 19 CD2 TRP A 2 2.474 -6.420 4.347 1.00 74.21 C ATOM 20 NE1 TRP A 2 3.938 -6.116 6.015 1.00 22.41 N ATOM 21 CE2 TRP A 2 2.608 -6.296 5.744 1.00 74.13 C ATOM 22 CE3 TRP A 2 1.199 -6.613 3.807 1.00 22.22 C ATOM 23 CZ2 TRP A 2 1.515 -6.360 6.605 1.00 63.34 C ATOM 24 CZ3 TRP A 2 0.116 -6.677 4.663 1.00 21.00 C ATOM 25 CH2 TRP A 2 0.279 -6.550 6.049 1.00 62.11 C ATOM 0 H TRP A 2 5.867 -8.048 1.386 1.00 42.23 H new ATOM 0 HA TRP A 2 3.080 -8.242 2.303 1.00 3.15 H new ATOM 0 HB2 TRP A 2 5.213 -6.180 2.220 1.00 12.42 H new ATOM 0 HB3 TRP A 2 3.620 -5.587 1.794 1.00 12.42 H new ATOM 0 HD1 TRP A 2 5.710 -6.002 4.747 1.00 15.35 H new ATOM 0 HE1 TRP A 2 4.343 -5.996 6.944 1.00 22.41 H new ATOM 0 HE3 TRP A 2 1.063 -6.710 2.740 1.00 22.22 H new ATOM 0 HZ2 TRP A 2 1.639 -6.263 7.674 1.00 63.34 H new ATOM 0 HZ3 TRP A 2 -0.873 -6.828 4.257 1.00 21.00 H new ATOM 0 HH2 TRP A 2 -0.588 -6.603 6.691 1.00 62.11 H new ATOM 36 N LEU A 3 4.079 -7.214 -0.668 1.00 3.44 N ATOM 37 CA LEU A 3 3.636 -6.984 -2.038 1.00 42.14 C ATOM 38 C LEU A 3 4.772 -7.229 -3.026 1.00 62.12 C ATOM 39 O LEU A 3 5.939 -6.987 -2.718 1.00 42.12 O ATOM 40 CB LEU A 3 3.110 -5.556 -2.193 1.00 4.33 C ATOM 41 CG LEU A 3 4.169 -4.464 -2.353 1.00 62.30 C ATOM 42 CD1 LEU A 3 3.518 -3.136 -2.706 1.00 34.14 C ATOM 43 CD2 LEU A 3 4.997 -4.334 -1.083 1.00 2.30 C ATOM 0 H LEU A 3 5.086 -7.129 -0.531 1.00 3.44 H new ATOM 0 HA LEU A 3 2.831 -7.686 -2.256 1.00 42.14 H new ATOM 0 HB2 LEU A 3 2.451 -5.525 -3.061 1.00 4.33 H new ATOM 0 HB3 LEU A 3 2.500 -5.318 -1.321 1.00 4.33 H new ATOM 0 HG LEU A 3 4.834 -4.747 -3.169 1.00 62.30 H new ATOM 0 HD11 LEU A 3 4.287 -2.372 -2.816 1.00 34.14 H new ATOM 0 HD12 LEU A 3 2.970 -3.237 -3.643 1.00 34.14 H new ATOM 0 HD13 LEU A 3 2.829 -2.846 -1.913 1.00 34.14 H new ATOM 0 HD21 LEU A 3 5.745 -3.553 -1.215 1.00 2.30 H new ATOM 0 HD22 LEU A 3 4.345 -4.075 -0.249 1.00 2.30 H new ATOM 0 HD23 LEU A 3 5.494 -5.281 -0.874 1.00 2.30 H new ATOM 55 N SER A 4 4.422 -7.709 -4.215 1.00 63.32 N ATOM 56 CA SER A 4 5.413 -7.989 -5.248 1.00 52.23 C ATOM 57 C SER A 4 5.135 -7.168 -6.504 1.00 14.01 C ATOM 58 O SER A 4 4.526 -7.655 -7.457 1.00 32.33 O ATOM 59 CB SER A 4 5.417 -9.480 -5.591 1.00 12.14 C ATOM 60 OG SER A 4 4.184 -10.086 -5.244 1.00 74.03 O ATOM 0 H SER A 4 3.460 -7.912 -4.487 1.00 63.32 H new ATOM 0 HA SER A 4 6.393 -7.710 -4.861 1.00 52.23 H new ATOM 0 HB2 SER A 4 5.603 -9.611 -6.657 1.00 12.14 H new ATOM 0 HB3 SER A 4 6.231 -9.976 -5.062 1.00 12.14 H new ATOM 0 HG SER A 4 4.211 -11.038 -5.475 1.00 74.03 H new ATOM 66 N LYS A 5 5.585 -5.918 -6.498 1.00 10.03 N ATOM 67 CA LYS A 5 5.387 -5.027 -7.635 1.00 21.20 C ATOM 68 C LYS A 5 5.819 -5.699 -8.934 1.00 62.52 C ATOM 69 O LYS A 5 6.481 -6.738 -8.918 1.00 42.14 O ATOM 70 CB LYS A 5 6.172 -3.729 -7.435 1.00 10.24 C ATOM 71 CG LYS A 5 7.608 -3.948 -6.991 1.00 32.35 C ATOM 72 CD LYS A 5 8.463 -4.499 -8.120 1.00 33.15 C ATOM 73 CE LYS A 5 9.939 -4.217 -7.889 1.00 44.02 C ATOM 74 NZ LYS A 5 10.539 -3.445 -9.013 1.00 74.31 N ATOM 0 H LYS A 5 6.090 -5.499 -5.717 1.00 10.03 H new ATOM 0 HA LYS A 5 4.324 -4.795 -7.702 1.00 21.20 H new ATOM 0 HB2 LYS A 5 6.171 -3.166 -8.369 1.00 10.24 H new ATOM 0 HB3 LYS A 5 5.661 -3.116 -6.693 1.00 10.24 H new ATOM 0 HG2 LYS A 5 8.029 -3.006 -6.641 1.00 32.35 H new ATOM 0 HG3 LYS A 5 7.628 -4.639 -6.148 1.00 32.35 H new ATOM 0 HD2 LYS A 5 8.306 -5.574 -8.206 1.00 33.15 H new ATOM 0 HD3 LYS A 5 8.150 -4.055 -9.065 1.00 33.15 H new ATOM 0 HE2 LYS A 5 10.061 -3.660 -6.960 1.00 44.02 H new ATOM 0 HE3 LYS A 5 10.474 -5.159 -7.769 1.00 44.02 H new ATOM 0 HZ1 LYS A 5 11.546 -3.273 -8.818 1.00 74.31 H new ATOM 0 HZ2 LYS A 5 10.445 -3.987 -9.896 1.00 74.31 H new ATOM 0 HZ3 LYS A 5 10.045 -2.535 -9.112 1.00 74.31 H new ATOM 88 N THR A 6 5.442 -5.100 -10.059 1.00 71.24 N ATOM 89 CA THR A 6 5.791 -5.641 -11.367 1.00 55.32 C ATOM 90 C THR A 6 5.349 -4.703 -12.485 1.00 72.21 C ATOM 91 O THR A 6 4.628 -3.734 -12.247 1.00 63.41 O ATOM 92 CB THR A 6 5.153 -7.025 -11.591 1.00 53.33 C ATOM 93 OG1 THR A 6 5.653 -7.605 -12.801 1.00 51.53 O ATOM 94 CG2 THR A 6 3.637 -6.917 -11.663 1.00 40.15 C ATOM 0 H THR A 6 4.895 -4.240 -10.091 1.00 71.24 H new ATOM 0 HA THR A 6 6.876 -5.742 -11.388 1.00 55.32 H new ATOM 0 HB THR A 6 5.416 -7.663 -10.747 1.00 53.33 H new ATOM 0 HG1 THR A 6 5.809 -8.563 -12.664 1.00 51.53 H new ATOM 0 HG21 THR A 6 3.209 -7.907 -11.822 1.00 40.15 H new ATOM 0 HG22 THR A 6 3.257 -6.503 -10.729 1.00 40.15 H new ATOM 0 HG23 THR A 6 3.358 -6.264 -12.490 1.00 40.15 H new ATOM 102 N ALA A 7 5.785 -4.998 -13.705 1.00 72.14 N ATOM 103 CA ALA A 7 5.432 -4.183 -14.861 1.00 14.43 C ATOM 104 C ALA A 7 5.100 -5.054 -16.067 1.00 70.22 C ATOM 105 O ALA A 7 5.134 -4.593 -17.208 1.00 43.31 O ATOM 106 CB ALA A 7 6.564 -3.223 -15.196 1.00 21.24 C ATOM 0 H ALA A 7 6.384 -5.796 -13.919 1.00 72.14 H new ATOM 0 HA ALA A 7 4.543 -3.605 -14.608 1.00 14.43 H new ATOM 0 HB1 ALA A 7 6.286 -2.621 -16.061 1.00 21.24 H new ATOM 0 HB2 ALA A 7 6.751 -2.569 -14.344 1.00 21.24 H new ATOM 0 HB3 ALA A 7 7.467 -3.790 -15.423 1.00 21.24 H new ATOM 112 N LYS A 8 4.779 -6.317 -15.808 1.00 64.44 N ATOM 113 CA LYS A 8 4.441 -7.255 -16.873 1.00 13.24 C ATOM 114 C LYS A 8 3.313 -6.707 -17.742 1.00 20.24 C ATOM 115 O LYS A 8 3.178 -7.078 -18.908 1.00 10.31 O ATOM 116 CB LYS A 8 4.032 -8.605 -16.280 1.00 23.31 C ATOM 117 CG LYS A 8 5.165 -9.326 -15.570 1.00 4.42 C ATOM 118 CD LYS A 8 5.415 -10.700 -16.169 1.00 14.34 C ATOM 119 CE LYS A 8 4.339 -11.692 -15.754 1.00 10.12 C ATOM 120 NZ LYS A 8 4.817 -13.099 -15.845 1.00 64.12 N ATOM 0 H LYS A 8 4.746 -6.715 -14.870 1.00 64.44 H new ATOM 0 HA LYS A 8 5.324 -7.392 -17.497 1.00 13.24 H new ATOM 0 HB2 LYS A 8 3.214 -8.450 -15.577 1.00 23.31 H new ATOM 0 HB3 LYS A 8 3.651 -9.242 -17.078 1.00 23.31 H new ATOM 0 HG2 LYS A 8 6.075 -8.729 -15.635 1.00 4.42 H new ATOM 0 HG3 LYS A 8 4.926 -9.428 -14.511 1.00 4.42 H new ATOM 0 HD2 LYS A 8 5.443 -10.625 -17.256 1.00 14.34 H new ATOM 0 HD3 LYS A 8 6.391 -11.065 -15.850 1.00 14.34 H new ATOM 0 HE2 LYS A 8 4.025 -11.481 -14.732 1.00 10.12 H new ATOM 0 HE3 LYS A 8 3.463 -11.564 -16.390 1.00 10.12 H new ATOM 0 HZ1 LYS A 8 4.055 -13.744 -15.554 1.00 64.12 H new ATOM 0 HZ2 LYS A 8 5.093 -13.309 -16.825 1.00 64.12 H new ATOM 0 HZ3 LYS A 8 5.638 -13.228 -15.219 1.00 64.12 H new ATOM 134 N LYS A 9 2.506 -5.822 -17.167 1.00 31.02 N ATOM 135 CA LYS A 9 1.391 -5.220 -17.889 1.00 21.41 C ATOM 136 C LYS A 9 0.638 -4.233 -17.003 1.00 5.12 C ATOM 137 O LYS A 9 -0.592 -4.184 -17.016 1.00 73.51 O ATOM 138 CB LYS A 9 0.435 -6.306 -18.388 1.00 13.11 C ATOM 139 CG LYS A 9 0.077 -7.335 -17.329 1.00 50.24 C ATOM 140 CD LYS A 9 -1.392 -7.716 -17.396 1.00 54.13 C ATOM 141 CE LYS A 9 -2.266 -6.694 -16.685 1.00 53.14 C ATOM 142 NZ LYS A 9 -3.634 -7.221 -16.422 1.00 41.00 N ATOM 0 H LYS A 9 2.603 -5.505 -16.202 1.00 31.02 H new ATOM 0 HA LYS A 9 1.795 -4.678 -18.744 1.00 21.41 H new ATOM 0 HB2 LYS A 9 -0.479 -5.835 -18.749 1.00 13.11 H new ATOM 0 HB3 LYS A 9 0.889 -6.815 -19.238 1.00 13.11 H new ATOM 0 HG2 LYS A 9 0.691 -8.225 -17.463 1.00 50.24 H new ATOM 0 HG3 LYS A 9 0.306 -6.936 -16.341 1.00 50.24 H new ATOM 0 HD2 LYS A 9 -1.701 -7.798 -18.438 1.00 54.13 H new ATOM 0 HD3 LYS A 9 -1.536 -8.697 -16.943 1.00 54.13 H new ATOM 0 HE2 LYS A 9 -1.799 -6.410 -15.742 1.00 53.14 H new ATOM 0 HE3 LYS A 9 -2.335 -5.791 -17.291 1.00 53.14 H new ATOM 0 HZ1 LYS A 9 -4.198 -6.495 -15.936 1.00 41.00 H new ATOM 0 HZ2 LYS A 9 -4.090 -7.468 -17.323 1.00 41.00 H new ATOM 0 HZ3 LYS A 9 -3.570 -8.068 -15.822 1.00 41.00 H new ATOM 156 N LEU A 10 1.385 -3.446 -16.235 1.00 74.41 N ATOM 157 CA LEU A 10 0.787 -2.458 -15.343 1.00 65.25 C ATOM 158 C LEU A 10 1.808 -1.397 -14.945 1.00 63.11 C ATOM 159 O LEU A 10 2.090 -1.207 -13.763 1.00 23.25 O ATOM 160 CB LEU A 10 0.230 -3.141 -14.093 1.00 63.02 C ATOM 161 CG LEU A 10 1.122 -4.208 -13.457 1.00 42.03 C ATOM 162 CD1 LEU A 10 1.391 -3.878 -11.997 1.00 73.32 C ATOM 163 CD2 LEU A 10 0.484 -5.583 -13.587 1.00 33.22 C ATOM 0 H LEU A 10 2.404 -3.473 -16.212 1.00 74.41 H new ATOM 0 HA LEU A 10 -0.029 -1.970 -15.876 1.00 65.25 H new ATOM 0 HB2 LEU A 10 0.025 -2.375 -13.345 1.00 63.02 H new ATOM 0 HB3 LEU A 10 -0.725 -3.600 -14.349 1.00 63.02 H new ATOM 0 HG LEU A 10 2.075 -4.221 -13.986 1.00 42.03 H new ATOM 0 HD11 LEU A 10 2.027 -4.648 -11.561 1.00 73.32 H new ATOM 0 HD12 LEU A 10 1.892 -2.912 -11.929 1.00 73.32 H new ATOM 0 HD13 LEU A 10 0.447 -3.837 -11.453 1.00 73.32 H new ATOM 0 HD21 LEU A 10 1.133 -6.330 -13.129 1.00 33.22 H new ATOM 0 HD22 LEU A 10 -0.483 -5.584 -13.084 1.00 33.22 H new ATOM 0 HD23 LEU A 10 0.345 -5.821 -14.641 1.00 33.22 H new ATOM 175 N GLU A 11 2.357 -0.707 -15.941 1.00 33.54 N ATOM 176 CA GLU A 11 3.345 0.336 -15.693 1.00 21.43 C ATOM 177 C GLU A 11 3.812 0.965 -17.002 1.00 54.21 C ATOM 178 O GLU A 11 4.678 0.425 -17.689 1.00 11.24 O ATOM 179 CB GLU A 11 4.544 -0.237 -14.934 1.00 10.13 C ATOM 180 CG GLU A 11 4.692 0.313 -13.525 1.00 54.20 C ATOM 181 CD GLU A 11 6.137 0.374 -13.071 1.00 21.21 C ATOM 182 OE1 GLU A 11 6.906 -0.548 -13.417 1.00 1.41 O ATOM 183 OE2 GLU A 11 6.499 1.342 -12.370 1.00 23.51 O ATOM 0 H GLU A 11 2.134 -0.852 -16.926 1.00 33.54 H new ATOM 0 HA GLU A 11 2.875 1.109 -15.086 1.00 21.43 H new ATOM 0 HB2 GLU A 11 4.447 -1.321 -14.883 1.00 10.13 H new ATOM 0 HB3 GLU A 11 5.454 -0.025 -15.495 1.00 10.13 H new ATOM 0 HG2 GLU A 11 4.259 1.312 -13.482 1.00 54.20 H new ATOM 0 HG3 GLU A 11 4.124 -0.310 -12.834 1.00 54.20 H new ATOM 190 N ASN A 12 3.230 2.111 -17.341 1.00 74.14 N ATOM 191 CA ASN A 12 3.584 2.814 -18.569 1.00 3.33 C ATOM 192 C ASN A 12 4.450 4.033 -18.266 1.00 45.32 C ATOM 193 O ASN A 12 5.232 4.476 -19.107 1.00 44.25 O ATOM 194 CB ASN A 12 2.321 3.245 -19.317 1.00 44.24 C ATOM 195 CG ASN A 12 2.413 2.978 -20.807 1.00 71.43 C ATOM 196 OD1 ASN A 12 2.871 3.825 -21.574 1.00 72.44 O ATOM 197 ND2 ASN A 12 1.976 1.795 -21.224 1.00 32.23 N ATOM 0 H ASN A 12 2.512 2.572 -16.783 1.00 74.14 H new ATOM 0 HA ASN A 12 4.155 2.131 -19.198 1.00 3.33 H new ATOM 0 HB2 ASN A 12 1.461 2.715 -18.908 1.00 44.24 H new ATOM 0 HB3 ASN A 12 2.149 4.308 -19.151 1.00 44.24 H new ATOM 0 HD21 ASN A 12 2.012 1.558 -22.216 1.00 32.23 H new ATOM 0 HD22 ASN A 12 1.604 1.123 -20.553 1.00 32.23 H new ATOM 204 N SER A 13 4.306 4.571 -17.059 1.00 74.51 N ATOM 205 CA SER A 13 5.072 5.740 -16.646 1.00 41.20 C ATOM 206 C SER A 13 5.086 5.872 -15.126 1.00 75.11 C ATOM 207 O SER A 13 5.268 6.964 -14.588 1.00 71.43 O ATOM 208 CB SER A 13 4.488 7.007 -17.274 1.00 14.02 C ATOM 209 OG SER A 13 5.501 7.789 -17.883 1.00 32.42 O ATOM 0 H SER A 13 3.665 4.215 -16.350 1.00 74.51 H new ATOM 0 HA SER A 13 6.098 5.611 -16.991 1.00 41.20 H new ATOM 0 HB2 SER A 13 3.738 6.736 -18.017 1.00 14.02 H new ATOM 0 HB3 SER A 13 3.981 7.595 -16.509 1.00 14.02 H new ATOM 0 HG SER A 13 5.101 8.592 -18.278 1.00 32.42 H new ATOM 215 N ALA A 14 4.891 4.751 -14.440 1.00 32.34 N ATOM 216 CA ALA A 14 4.882 4.739 -12.982 1.00 43.11 C ATOM 217 C ALA A 14 6.230 4.288 -12.429 1.00 33.12 C ATOM 218 O ALA A 14 6.362 4.010 -11.237 1.00 13.14 O ATOM 219 CB ALA A 14 3.770 3.837 -12.468 1.00 53.30 C ATOM 0 H ALA A 14 4.737 3.839 -14.870 1.00 32.34 H new ATOM 0 HA ALA A 14 4.698 5.756 -12.636 1.00 43.11 H new ATOM 0 HB1 ALA A 14 3.775 3.838 -11.378 1.00 53.30 H new ATOM 0 HB2 ALA A 14 2.808 4.205 -12.826 1.00 53.30 H new ATOM 0 HB3 ALA A 14 3.928 2.821 -12.831 1.00 53.30 H new ATOM 225 N LYS A 15 7.229 4.216 -13.302 1.00 55.01 N ATOM 226 CA LYS A 15 8.567 3.799 -12.902 1.00 21.13 C ATOM 227 C LYS A 15 9.566 4.939 -13.071 1.00 13.52 C ATOM 228 O LYS A 15 10.680 4.885 -12.550 1.00 41.23 O ATOM 229 CB LYS A 15 9.014 2.589 -13.725 1.00 43.02 C ATOM 230 CG LYS A 15 8.557 2.636 -15.173 1.00 32.22 C ATOM 231 CD LYS A 15 9.363 3.639 -15.980 1.00 51.32 C ATOM 232 CE LYS A 15 8.460 4.630 -16.700 1.00 22.25 C ATOM 233 NZ LYS A 15 9.166 5.312 -17.819 1.00 4.31 N ATOM 0 H LYS A 15 7.137 4.441 -14.292 1.00 55.01 H new ATOM 0 HA LYS A 15 8.534 3.522 -11.848 1.00 21.13 H new ATOM 0 HB2 LYS A 15 10.102 2.524 -13.698 1.00 43.02 H new ATOM 0 HB3 LYS A 15 8.628 1.682 -13.260 1.00 43.02 H new ATOM 0 HG2 LYS A 15 8.655 1.646 -15.619 1.00 32.22 H new ATOM 0 HG3 LYS A 15 7.500 2.900 -15.214 1.00 32.22 H new ATOM 0 HD2 LYS A 15 10.042 4.178 -15.319 1.00 51.32 H new ATOM 0 HD3 LYS A 15 9.979 3.111 -16.708 1.00 51.32 H new ATOM 0 HE2 LYS A 15 7.585 4.109 -17.087 1.00 22.25 H new ATOM 0 HE3 LYS A 15 8.100 5.375 -15.990 1.00 22.25 H new ATOM 0 HZ1 LYS A 15 9.001 6.337 -17.760 1.00 4.31 H new ATOM 0 HZ2 LYS A 15 10.186 5.122 -17.753 1.00 4.31 H new ATOM 0 HZ3 LYS A 15 8.805 4.954 -18.726 1.00 4.31 H new ATOM 247 N LYS A 16 9.159 5.973 -13.801 1.00 31.43 N ATOM 248 CA LYS A 16 10.016 7.128 -14.037 1.00 2.25 C ATOM 249 C LYS A 16 9.660 8.272 -13.092 1.00 22.42 C ATOM 250 O LYS A 16 10.474 9.162 -12.845 1.00 62.40 O ATOM 251 CB LYS A 16 9.891 7.594 -15.489 1.00 14.43 C ATOM 252 CG LYS A 16 11.093 7.241 -16.347 1.00 53.02 C ATOM 253 CD LYS A 16 12.346 7.957 -15.873 1.00 42.32 C ATOM 254 CE LYS A 16 13.595 7.132 -16.143 1.00 2.32 C ATOM 255 NZ LYS A 16 13.980 7.162 -17.581 1.00 71.11 N ATOM 0 H LYS A 16 8.240 6.034 -14.239 1.00 31.43 H new ATOM 0 HA LYS A 16 11.047 6.829 -13.846 1.00 2.25 H new ATOM 0 HB2 LYS A 16 8.998 7.149 -15.929 1.00 14.43 H new ATOM 0 HB3 LYS A 16 9.749 8.675 -15.504 1.00 14.43 H new ATOM 0 HG2 LYS A 16 11.256 6.164 -16.320 1.00 53.02 H new ATOM 0 HG3 LYS A 16 10.891 7.507 -17.385 1.00 53.02 H new ATOM 0 HD2 LYS A 16 12.429 8.920 -16.377 1.00 42.32 H new ATOM 0 HD3 LYS A 16 12.268 8.162 -14.805 1.00 42.32 H new ATOM 0 HE2 LYS A 16 14.419 7.512 -15.539 1.00 2.32 H new ATOM 0 HE3 LYS A 16 13.423 6.101 -15.835 1.00 2.32 H new ATOM 0 HZ1 LYS A 16 14.835 6.588 -17.723 1.00 71.11 H new ATOM 0 HZ2 LYS A 16 13.204 6.776 -18.156 1.00 71.11 H new ATOM 0 HZ3 LYS A 16 14.170 8.143 -17.869 1.00 71.11 H new ATOM 269 N ARG A 17 8.440 8.240 -12.565 1.00 43.24 N ATOM 270 CA ARG A 17 7.977 9.274 -11.648 1.00 24.05 C ATOM 271 C ARG A 17 8.349 8.929 -10.208 1.00 40.23 C ATOM 272 O ARG A 17 8.445 9.811 -9.354 1.00 31.54 O ATOM 273 CB ARG A 17 6.462 9.450 -11.766 1.00 45.22 C ATOM 274 CG ARG A 17 5.666 8.336 -11.107 1.00 63.44 C ATOM 275 CD ARG A 17 4.262 8.239 -11.682 1.00 52.35 C ATOM 276 NE ARG A 17 3.615 9.546 -11.769 1.00 30.21 N ATOM 277 CZ ARG A 17 2.425 9.741 -12.327 1.00 5.40 C ATOM 278 NH1 ARG A 17 1.756 8.721 -12.845 1.00 25.42 N ATOM 279 NH2 ARG A 17 1.903 10.960 -12.367 1.00 54.33 N ATOM 0 H ARG A 17 7.755 7.509 -12.758 1.00 43.24 H new ATOM 0 HA ARG A 17 8.466 10.210 -11.918 1.00 24.05 H new ATOM 0 HB2 ARG A 17 6.179 10.402 -11.316 1.00 45.22 H new ATOM 0 HB3 ARG A 17 6.192 9.503 -12.821 1.00 45.22 H new ATOM 0 HG2 ARG A 17 6.183 7.387 -11.246 1.00 63.44 H new ATOM 0 HG3 ARG A 17 5.609 8.514 -10.033 1.00 63.44 H new ATOM 0 HD2 ARG A 17 4.307 7.790 -12.674 1.00 52.35 H new ATOM 0 HD3 ARG A 17 3.660 7.577 -11.059 1.00 52.35 H new ATOM 0 HE ARG A 17 4.103 10.353 -11.380 1.00 30.21 H new ATOM 0 HH11 ARG A 17 2.154 7.782 -12.816 1.00 25.42 H new ATOM 0 HH12 ARG A 17 0.843 8.874 -13.273 1.00 25.42 H new ATOM 0 HH21 ARG A 17 2.415 11.747 -11.969 1.00 54.33 H new ATOM 0 HH22 ARG A 17 0.990 11.110 -12.795 1.00 54.33 H new ATOM 293 N ILE A 18 8.556 7.643 -9.948 1.00 62.22 N ATOM 294 CA ILE A 18 8.918 7.182 -8.613 1.00 54.42 C ATOM 295 C ILE A 18 10.431 7.167 -8.428 1.00 1.00 C ATOM 296 O ILE A 18 10.933 7.338 -7.317 1.00 34.32 O ATOM 297 CB ILE A 18 8.363 5.773 -8.335 1.00 22.24 C ATOM 298 CG1 ILE A 18 9.121 4.731 -9.159 1.00 63.34 C ATOM 299 CG2 ILE A 18 6.874 5.719 -8.642 1.00 62.13 C ATOM 300 CD1 ILE A 18 8.598 3.322 -8.982 1.00 3.53 C ATOM 0 H ILE A 18 8.479 6.901 -10.644 1.00 62.22 H new ATOM 0 HA ILE A 18 8.476 7.884 -7.906 1.00 54.42 H new ATOM 0 HB ILE A 18 8.504 5.545 -7.278 1.00 22.24 H new ATOM 0 HG12 ILE A 18 9.063 5.001 -10.213 1.00 63.34 H new ATOM 0 HG13 ILE A 18 10.175 4.756 -8.881 1.00 63.34 H new ATOM 0 HG21 ILE A 18 6.497 4.716 -8.440 1.00 62.13 H new ATOM 0 HG22 ILE A 18 6.347 6.438 -8.015 1.00 62.13 H new ATOM 0 HG23 ILE A 18 6.710 5.964 -9.691 1.00 62.13 H new ATOM 0 HD11 ILE A 18 9.183 2.637 -9.596 1.00 3.53 H new ATOM 0 HD12 ILE A 18 8.681 3.032 -7.935 1.00 3.53 H new ATOM 0 HD13 ILE A 18 7.553 3.281 -9.288 1.00 3.53 H new ATOM 312 N SER A 19 11.154 6.963 -9.525 1.00 30.04 N ATOM 313 CA SER A 19 12.611 6.923 -9.483 1.00 41.42 C ATOM 314 C SER A 19 13.180 8.281 -9.081 1.00 22.51 C ATOM 315 O SER A 19 14.356 8.395 -8.738 1.00 64.31 O ATOM 316 CB SER A 19 13.170 6.507 -10.845 1.00 71.22 C ATOM 317 OG SER A 19 14.156 7.421 -11.293 1.00 73.11 O ATOM 0 H SER A 19 10.755 6.823 -10.453 1.00 30.04 H new ATOM 0 HA SER A 19 12.909 6.187 -8.736 1.00 41.42 H new ATOM 0 HB2 SER A 19 13.601 5.508 -10.775 1.00 71.22 H new ATOM 0 HB3 SER A 19 12.361 6.455 -11.573 1.00 71.22 H new ATOM 0 HG SER A 19 14.498 7.132 -12.164 1.00 73.11 H new ATOM 323 N GLU A 20 12.336 9.306 -9.126 1.00 13.32 N ATOM 324 CA GLU A 20 12.755 10.656 -8.767 1.00 14.11 C ATOM 325 C GLU A 20 12.686 10.864 -7.257 1.00 31.54 C ATOM 326 O GLU A 20 13.626 11.368 -6.645 1.00 5.10 O ATOM 327 CB GLU A 20 11.878 11.691 -9.475 1.00 44.23 C ATOM 328 CG GLU A 20 12.662 12.854 -10.061 1.00 22.22 C ATOM 329 CD GLU A 20 11.805 14.086 -10.274 1.00 44.54 C ATOM 330 OE1 GLU A 20 11.322 14.654 -9.273 1.00 54.31 O ATOM 331 OE2 GLU A 20 11.619 14.483 -11.444 1.00 1.21 O ATOM 0 H GLU A 20 11.359 9.228 -9.407 1.00 13.32 H new ATOM 0 HA GLU A 20 13.789 10.785 -9.088 1.00 14.11 H new ATOM 0 HB2 GLU A 20 11.323 11.199 -10.274 1.00 44.23 H new ATOM 0 HB3 GLU A 20 11.144 12.078 -8.768 1.00 44.23 H new ATOM 0 HG2 GLU A 20 13.489 13.102 -9.396 1.00 22.22 H new ATOM 0 HG3 GLU A 20 13.098 12.550 -11.013 1.00 22.22 H new ATOM 338 N GLY A 21 11.564 10.470 -6.661 1.00 52.34 N ATOM 339 CA GLY A 21 11.392 10.622 -5.228 1.00 72.34 C ATOM 340 C GLY A 21 12.088 9.528 -4.442 1.00 52.42 C ATOM 341 O GLY A 21 12.576 9.765 -3.337 1.00 35.45 O ATOM 0 H GLY A 21 10.771 10.048 -7.145 1.00 52.34 H new ATOM 0 HA2 GLY A 21 11.782 11.592 -4.919 1.00 72.34 H new ATOM 0 HA3 GLY A 21 10.328 10.616 -4.990 1.00 72.34 H new ATOM 345 N ILE A 22 12.133 8.329 -5.012 1.00 53.13 N ATOM 346 CA ILE A 22 12.773 7.196 -4.357 1.00 25.22 C ATOM 347 C ILE A 22 14.293 7.305 -4.431 1.00 13.15 C ATOM 348 O ILE A 22 15.008 6.699 -3.634 1.00 21.32 O ATOM 349 CB ILE A 22 12.335 5.860 -4.986 1.00 10.14 C ATOM 350 CG1 ILE A 22 10.818 5.695 -4.879 1.00 74.00 C ATOM 351 CG2 ILE A 22 13.048 4.698 -4.311 1.00 64.23 C ATOM 352 CD1 ILE A 22 10.277 4.540 -5.692 1.00 71.22 C ATOM 0 H ILE A 22 11.734 8.117 -5.926 1.00 53.13 H new ATOM 0 HA ILE A 22 12.459 7.217 -3.313 1.00 25.22 H new ATOM 0 HB ILE A 22 12.608 5.865 -6.041 1.00 10.14 H new ATOM 0 HG12 ILE A 22 10.549 5.550 -3.833 1.00 74.00 H new ATOM 0 HG13 ILE A 22 10.336 6.616 -5.207 1.00 74.00 H new ATOM 0 HG21 ILE A 22 12.728 3.761 -4.766 1.00 64.23 H new ATOM 0 HG22 ILE A 22 14.125 4.812 -4.433 1.00 64.23 H new ATOM 0 HG23 ILE A 22 12.802 4.688 -3.249 1.00 64.23 H new ATOM 0 HD11 ILE A 22 9.196 4.483 -5.568 1.00 71.22 H new ATOM 0 HD12 ILE A 22 10.514 4.693 -6.745 1.00 71.22 H new ATOM 0 HD13 ILE A 22 10.731 3.610 -5.349 1.00 71.22 H new ATOM 364 N ALA A 23 14.778 8.084 -5.392 1.00 24.05 N ATOM 365 CA ALA A 23 16.213 8.276 -5.567 1.00 54.31 C ATOM 366 C ALA A 23 16.786 9.163 -4.467 1.00 43.11 C ATOM 367 O ALA A 23 17.890 8.923 -3.976 1.00 53.10 O ATOM 368 CB ALA A 23 16.501 8.876 -6.935 1.00 41.04 C ATOM 0 H ALA A 23 14.199 8.592 -6.061 1.00 24.05 H new ATOM 0 HA ALA A 23 16.696 7.301 -5.500 1.00 54.31 H new ATOM 0 HB1 ALA A 23 17.576 9.014 -7.053 1.00 41.04 H new ATOM 0 HB2 ALA A 23 16.134 8.204 -7.711 1.00 41.04 H new ATOM 0 HB3 ALA A 23 16.000 9.840 -7.022 1.00 41.04 H new ATOM 374 N ILE A 24 16.031 10.188 -4.086 1.00 23.23 N ATOM 375 CA ILE A 24 16.466 11.110 -3.043 1.00 75.45 C ATOM 376 C ILE A 24 16.023 10.629 -1.665 1.00 42.25 C ATOM 377 O ILE A 24 16.656 10.939 -0.656 1.00 73.04 O ATOM 378 CB ILE A 24 15.915 12.528 -3.281 1.00 51.14 C ATOM 379 CG1 ILE A 24 14.395 12.544 -3.110 1.00 75.13 C ATOM 380 CG2 ILE A 24 16.303 13.021 -4.667 1.00 53.24 C ATOM 381 CD1 ILE A 24 13.947 12.930 -1.718 1.00 21.42 C ATOM 0 H ILE A 24 15.116 10.401 -4.483 1.00 23.23 H new ATOM 0 HA ILE A 24 17.555 11.141 -3.082 1.00 75.45 H new ATOM 0 HB ILE A 24 16.351 13.200 -2.542 1.00 51.14 H new ATOM 0 HG12 ILE A 24 13.964 13.242 -3.828 1.00 75.13 H new ATOM 0 HG13 ILE A 24 14.000 11.556 -3.349 1.00 75.13 H new ATOM 0 HG21 ILE A 24 15.906 14.025 -4.820 1.00 53.24 H new ATOM 0 HG22 ILE A 24 17.389 13.043 -4.755 1.00 53.24 H new ATOM 0 HG23 ILE A 24 15.892 12.349 -5.420 1.00 53.24 H new ATOM 0 HD11 ILE A 24 12.858 12.920 -1.670 1.00 21.42 H new ATOM 0 HD12 ILE A 24 14.348 12.218 -0.996 1.00 21.42 H new ATOM 0 HD13 ILE A 24 14.311 13.930 -1.483 1.00 21.42 H new ATOM 393 N ALA A 25 14.934 9.869 -1.632 1.00 34.05 N ATOM 394 CA ALA A 25 14.409 9.342 -0.378 1.00 74.00 C ATOM 395 C ALA A 25 15.390 8.365 0.260 1.00 34.43 C ATOM 396 O ALA A 25 15.470 8.262 1.485 1.00 51.22 O ATOM 397 CB ALA A 25 13.065 8.668 -0.611 1.00 33.42 C ATOM 0 H ALA A 25 14.398 9.604 -2.459 1.00 34.05 H new ATOM 0 HA ALA A 25 14.270 10.177 0.309 1.00 74.00 H new ATOM 0 HB1 ALA A 25 12.684 8.279 0.333 1.00 33.42 H new ATOM 0 HB2 ALA A 25 12.359 9.394 -1.015 1.00 33.42 H new ATOM 0 HB3 ALA A 25 13.187 7.848 -1.318 1.00 33.42 H new ATOM 403 N ILE A 26 16.133 7.648 -0.576 1.00 52.34 N ATOM 404 CA ILE A 26 17.109 6.680 -0.093 1.00 35.53 C ATOM 405 C ILE A 26 18.509 7.282 -0.054 1.00 71.01 C ATOM 406 O ILE A 26 19.370 6.826 0.697 1.00 1.25 O ATOM 407 CB ILE A 26 17.130 5.415 -0.972 1.00 11.13 C ATOM 408 CG1 ILE A 26 15.720 4.836 -1.105 1.00 11.13 C ATOM 409 CG2 ILE A 26 18.080 4.380 -0.388 1.00 45.43 C ATOM 410 CD1 ILE A 26 15.040 4.590 0.224 1.00 61.30 C ATOM 0 H ILE A 26 16.077 7.719 -1.592 1.00 52.34 H new ATOM 0 HA ILE A 26 16.807 6.405 0.918 1.00 35.53 H new ATOM 0 HB ILE A 26 17.486 5.687 -1.966 1.00 11.13 H new ATOM 0 HG12 ILE A 26 15.110 5.519 -1.695 1.00 11.13 H new ATOM 0 HG13 ILE A 26 15.772 3.897 -1.657 1.00 11.13 H new ATOM 0 HG21 ILE A 26 18.084 3.492 -1.020 1.00 45.43 H new ATOM 0 HG22 ILE A 26 19.086 4.796 -0.340 1.00 45.43 H new ATOM 0 HG23 ILE A 26 17.751 4.110 0.615 1.00 45.43 H new ATOM 0 HD11 ILE A 26 14.045 4.180 0.053 1.00 61.30 H new ATOM 0 HD12 ILE A 26 15.629 3.883 0.809 1.00 61.30 H new ATOM 0 HD13 ILE A 26 14.956 5.530 0.769 1.00 61.30 H new ATOM 422 N GLN A 27 18.728 8.310 -0.868 1.00 74.31 N ATOM 423 CA GLN A 27 20.024 8.975 -0.926 1.00 15.42 C ATOM 424 C GLN A 27 20.443 9.470 0.454 1.00 25.14 C ATOM 425 O GLN A 27 21.631 9.630 0.733 1.00 61.23 O ATOM 426 CB GLN A 27 19.975 10.148 -1.908 1.00 21.54 C ATOM 427 CG GLN A 27 21.290 10.902 -2.020 1.00 21.13 C ATOM 428 CD GLN A 27 21.426 11.645 -3.334 1.00 4.00 C ATOM 429 OE1 GLN A 27 21.715 11.047 -4.371 1.00 52.43 O ATOM 430 NE2 GLN A 27 21.219 12.956 -3.297 1.00 50.13 N ATOM 0 H GLN A 27 18.025 8.700 -1.496 1.00 74.31 H new ATOM 0 HA GLN A 27 20.761 8.251 -1.272 1.00 15.42 H new ATOM 0 HB2 GLN A 27 19.694 9.775 -2.893 1.00 21.54 H new ATOM 0 HB3 GLN A 27 19.194 10.841 -1.595 1.00 21.54 H new ATOM 0 HG2 GLN A 27 21.369 11.611 -1.196 1.00 21.13 H new ATOM 0 HG3 GLN A 27 22.117 10.200 -1.917 1.00 21.13 H new ATOM 0 HE21 GLN A 27 20.982 13.410 -2.415 1.00 50.13 H new ATOM 0 HE22 GLN A 27 21.297 13.509 -4.150 1.00 50.13 H new ATOM 439 N GLY A 28 19.460 9.711 1.316 1.00 32.11 N ATOM 440 CA GLY A 28 19.748 10.185 2.657 1.00 51.41 C ATOM 441 C GLY A 28 18.898 9.501 3.709 1.00 25.42 C ATOM 442 O GLY A 28 18.678 10.045 4.790 1.00 10.40 O ATOM 0 H GLY A 28 18.469 9.586 1.109 1.00 32.11 H new ATOM 0 HA2 GLY A 28 20.802 10.017 2.880 1.00 51.41 H new ATOM 0 HA3 GLY A 28 19.581 11.261 2.702 1.00 51.41 H new ATOM 446 N GLY A 29 18.418 8.302 3.392 1.00 23.11 N ATOM 447 CA GLY A 29 17.592 7.562 4.328 1.00 10.43 C ATOM 448 C GLY A 29 18.296 7.306 5.646 1.00 11.42 C ATOM 449 O GLY A 29 17.975 7.906 6.672 1.00 2.25 O ATOM 0 H GLY A 29 18.587 7.830 2.504 1.00 23.11 H new ATOM 0 HA2 GLY A 29 16.672 8.116 4.513 1.00 10.43 H new ATOM 0 HA3 GLY A 29 17.306 6.610 3.881 1.00 10.43 H new ATOM 453 N PRO A 30 19.279 6.394 5.629 1.00 43.51 N ATOM 454 CA PRO A 30 20.050 6.039 6.824 1.00 30.30 C ATOM 455 C PRO A 30 20.971 7.167 7.277 1.00 33.41 C ATOM 456 O PRO A 30 21.401 7.204 8.430 1.00 65.32 O ATOM 457 CB PRO A 30 20.870 4.829 6.370 1.00 61.41 C ATOM 458 CG PRO A 30 20.990 4.985 4.893 1.00 3.03 C ATOM 459 CD PRO A 30 19.715 5.641 4.441 1.00 30.12 C ATOM 0 HA PRO A 30 19.406 5.838 7.680 1.00 30.30 H new ATOM 0 HB2 PRO A 30 21.850 4.813 6.847 1.00 61.41 H new ATOM 0 HB3 PRO A 30 20.374 3.894 6.630 1.00 61.41 H new ATOM 0 HG2 PRO A 30 21.856 5.595 4.634 1.00 3.03 H new ATOM 0 HG3 PRO A 30 21.125 4.018 4.408 1.00 3.03 H new ATOM 0 HD2 PRO A 30 19.882 6.298 3.588 1.00 30.12 H new ATOM 0 HD3 PRO A 30 18.971 4.905 4.136 1.00 30.12 H new ATOM 467 N ARG A 31 21.268 8.085 6.363 1.00 22.44 N ATOM 468 CA ARG A 31 22.139 9.213 6.670 1.00 54.44 C ATOM 469 C ARG A 31 21.328 10.405 7.169 1.00 13.43 C ATOM 470 O ARG A 31 21.659 11.010 8.190 1.00 73.35 O ATOM 471 CB ARG A 31 22.944 9.614 5.432 1.00 23.23 C ATOM 472 CG ARG A 31 24.200 8.781 5.227 1.00 15.53 C ATOM 473 CD ARG A 31 24.469 8.535 3.751 1.00 25.23 C ATOM 474 NE ARG A 31 24.763 9.773 3.034 1.00 20.32 N ATOM 475 CZ ARG A 31 24.765 9.872 1.710 1.00 74.15 C ATOM 476 NH1 ARG A 31 24.489 8.812 0.962 1.00 42.33 N ATOM 477 NH2 ARG A 31 25.042 11.033 1.130 1.00 15.23 N ATOM 0 H ARG A 31 20.919 8.070 5.405 1.00 22.44 H new ATOM 0 HA ARG A 31 22.826 8.906 7.459 1.00 54.44 H new ATOM 0 HB2 ARG A 31 22.309 9.522 4.551 1.00 23.23 H new ATOM 0 HB3 ARG A 31 23.224 10.664 5.515 1.00 23.23 H new ATOM 0 HG2 ARG A 31 25.053 9.291 5.674 1.00 15.53 H new ATOM 0 HG3 ARG A 31 24.093 7.827 5.743 1.00 15.53 H new ATOM 0 HD2 ARG A 31 25.308 7.847 3.645 1.00 25.23 H new ATOM 0 HD3 ARG A 31 23.602 8.052 3.300 1.00 25.23 H new ATOM 0 HE ARG A 31 24.979 10.607 3.580 1.00 20.32 H new ATOM 0 HH11 ARG A 31 24.274 7.918 1.404 1.00 42.33 H new ATOM 0 HH12 ARG A 31 24.491 8.891 -0.055 1.00 42.33 H new ATOM 0 HH21 ARG A 31 25.254 11.851 1.701 1.00 15.23 H new ATOM 0 HH22 ARG A 31 25.043 11.107 0.113 1.00 15.23 H new TER 491 ARG A 31