USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 310 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 14 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0441 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00703 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0229) USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= 1.1 (180deg=0.637) USER MOD Single : A 23 MET CE :methyl 152:sc= -0.169 (180deg=-0.403) USER MOD Single : A 31 THR OG1 : rot 68:sc= 1.32 USER MOD Single : A 36 THR OG1 : rot -9:sc= 0.102 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 165:sc= -0.0386 (180deg=-0.248) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.431 32.553 -4.691 1.00 72.31 N ATOM 2 CA GLY A 1 18.421 31.933 -3.379 1.00 61.53 C ATOM 3 C GLY A 1 18.001 30.476 -3.429 1.00 12.51 C ATOM 4 O GLY A 1 18.098 29.831 -4.473 1.00 51.21 O ATOM 0 H1 GLY A 1 19.367 32.969 -4.871 1.00 72.31 H new ATOM 0 H2 GLY A 1 18.225 31.836 -5.415 1.00 72.31 H new ATOM 0 H3 GLY A 1 17.708 33.300 -4.728 1.00 72.31 H new ATOM 0 HA2 GLY A 1 19.415 32.006 -2.938 1.00 61.53 H new ATOM 0 HA3 GLY A 1 17.742 32.482 -2.726 1.00 61.53 H new ATOM 8 N SER A 2 17.536 29.958 -2.298 1.00 31.40 N ATOM 9 CA SER A 2 17.104 28.567 -2.216 1.00 23.23 C ATOM 10 C SER A 2 15.649 28.423 -2.652 1.00 63.31 C ATOM 11 O SER A 2 14.731 28.608 -1.854 1.00 31.43 O ATOM 12 CB SER A 2 17.276 28.041 -0.789 1.00 32.40 C ATOM 13 OG SER A 2 17.383 26.628 -0.775 1.00 51.43 O ATOM 0 H SER A 2 17.448 30.479 -1.426 1.00 31.40 H new ATOM 0 HA SER A 2 17.726 27.978 -2.890 1.00 23.23 H new ATOM 0 HB2 SER A 2 18.167 28.481 -0.341 1.00 32.40 H new ATOM 0 HB3 SER A 2 16.427 28.350 -0.179 1.00 32.40 H new ATOM 0 HG SER A 2 17.494 26.317 0.148 1.00 51.43 H new ATOM 18 N GLN A 3 15.449 28.091 -3.923 1.00 71.53 N ATOM 19 CA GLN A 3 14.106 27.922 -4.465 1.00 65.10 C ATOM 20 C GLN A 3 13.883 26.485 -4.927 1.00 73.23 C ATOM 21 O GLN A 3 12.760 25.980 -4.898 1.00 54.44 O ATOM 22 CB GLN A 3 13.879 28.886 -5.631 1.00 23.11 C ATOM 23 CG GLN A 3 14.766 28.607 -6.834 1.00 3.14 C ATOM 24 CD GLN A 3 14.601 29.637 -7.932 1.00 14.22 C ATOM 25 OE1 GLN A 3 14.341 30.811 -7.665 1.00 32.42 O ATOM 26 NE2 GLN A 3 14.750 29.205 -9.179 1.00 21.42 N ATOM 0 H GLN A 3 16.199 27.934 -4.596 1.00 71.53 H new ATOM 0 HA GLN A 3 13.391 28.145 -3.674 1.00 65.10 H new ATOM 0 HB2 GLN A 3 12.835 28.830 -5.939 1.00 23.11 H new ATOM 0 HB3 GLN A 3 14.056 29.905 -5.288 1.00 23.11 H new ATOM 0 HG2 GLN A 3 15.808 28.586 -6.515 1.00 3.14 H new ATOM 0 HG3 GLN A 3 14.534 27.619 -7.230 1.00 3.14 H new ATOM 0 HE21 GLN A 3 14.965 28.224 -9.357 1.00 21.42 H new ATOM 0 HE22 GLN A 3 14.649 29.854 -9.959 1.00 21.42 H new ATOM 33 N LYS A 4 14.958 25.833 -5.355 1.00 64.04 N ATOM 34 CA LYS A 4 14.881 24.453 -5.823 1.00 53.31 C ATOM 35 C LYS A 4 14.894 23.479 -4.650 1.00 72.12 C ATOM 36 O LYS A 4 14.308 22.398 -4.721 1.00 32.55 O ATOM 37 CB LYS A 4 16.046 24.148 -6.767 1.00 73.24 C ATOM 38 CG LYS A 4 17.402 24.159 -6.084 1.00 13.24 C ATOM 39 CD LYS A 4 18.530 23.955 -7.081 1.00 24.11 C ATOM 40 CE LYS A 4 19.822 24.598 -6.600 1.00 14.22 C ATOM 41 NZ LYS A 4 19.802 26.077 -6.770 1.00 13.45 N ATOM 0 H LYS A 4 15.894 26.237 -5.388 1.00 64.04 H new ATOM 0 HA LYS A 4 13.942 24.330 -6.363 1.00 53.31 H new ATOM 0 HB2 LYS A 4 15.886 23.171 -7.223 1.00 73.24 H new ATOM 0 HB3 LYS A 4 16.049 24.880 -7.574 1.00 73.24 H new ATOM 0 HG2 LYS A 4 17.541 25.107 -5.565 1.00 13.24 H new ATOM 0 HG3 LYS A 4 17.436 23.374 -5.329 1.00 13.24 H new ATOM 0 HD2 LYS A 4 18.690 22.888 -7.238 1.00 24.11 H new ATOM 0 HD3 LYS A 4 18.247 24.380 -8.044 1.00 24.11 H new ATOM 0 HE2 LYS A 4 19.979 24.355 -5.549 1.00 14.22 H new ATOM 0 HE3 LYS A 4 20.663 24.180 -7.153 1.00 14.22 H new ATOM 0 HZ1 LYS A 4 20.749 26.462 -6.576 1.00 13.45 H new ATOM 0 HZ2 LYS A 4 19.527 26.311 -7.745 1.00 13.45 H new ATOM 0 HZ3 LYS A 4 19.117 26.493 -6.108 1.00 13.45 H new ATOM 51 N LEU A 5 15.565 23.867 -3.571 1.00 50.45 N ATOM 52 CA LEU A 5 15.654 23.029 -2.382 1.00 62.52 C ATOM 53 C LEU A 5 14.323 22.998 -1.637 1.00 64.55 C ATOM 54 O LEU A 5 13.926 21.964 -1.097 1.00 13.21 O ATOM 55 CB LEU A 5 16.758 23.539 -1.454 1.00 12.14 C ATOM 56 CG LEU A 5 17.430 22.489 -0.569 1.00 63.11 C ATOM 57 CD1 LEU A 5 18.291 21.557 -1.406 1.00 72.33 C ATOM 58 CD2 LEU A 5 18.263 23.159 0.514 1.00 2.10 C ATOM 0 H LEU A 5 16.056 24.758 -3.496 1.00 50.45 H new ATOM 0 HA LEU A 5 15.896 22.015 -2.701 1.00 62.52 H new ATOM 0 HB2 LEU A 5 17.525 24.016 -2.063 1.00 12.14 H new ATOM 0 HB3 LEU A 5 16.336 24.311 -0.811 1.00 12.14 H new ATOM 0 HG LEU A 5 16.652 21.896 -0.087 1.00 63.11 H new ATOM 0 HD11 LEU A 5 18.761 20.817 -0.759 1.00 72.33 H new ATOM 0 HD12 LEU A 5 17.668 21.051 -2.144 1.00 72.33 H new ATOM 0 HD13 LEU A 5 19.062 22.134 -1.917 1.00 72.33 H new ATOM 0 HD21 LEU A 5 18.734 22.397 1.135 1.00 2.10 H new ATOM 0 HD22 LEU A 5 19.033 23.777 0.051 1.00 2.10 H new ATOM 0 HD23 LEU A 5 17.620 23.784 1.133 1.00 2.10 H new ATOM 69 N VAL A 6 13.636 24.134 -1.616 1.00 15.43 N ATOM 70 CA VAL A 6 12.347 24.237 -0.941 1.00 61.25 C ATOM 71 C VAL A 6 11.398 23.135 -1.400 1.00 13.45 C ATOM 72 O VAL A 6 10.638 22.584 -0.604 1.00 20.04 O ATOM 73 CB VAL A 6 11.689 25.606 -1.193 1.00 54.43 C ATOM 74 CG1 VAL A 6 10.363 25.705 -0.454 1.00 74.25 C ATOM 75 CG2 VAL A 6 12.624 26.732 -0.779 1.00 61.41 C ATOM 0 H VAL A 6 13.950 24.998 -2.059 1.00 15.43 H new ATOM 0 HA VAL A 6 12.538 24.127 0.126 1.00 61.25 H new ATOM 0 HB VAL A 6 11.492 25.703 -2.261 1.00 54.43 H new ATOM 0 HG11 VAL A 6 9.913 26.679 -0.644 1.00 74.25 H new ATOM 0 HG12 VAL A 6 9.692 24.921 -0.804 1.00 74.25 H new ATOM 0 HG13 VAL A 6 10.533 25.586 0.616 1.00 74.25 H new ATOM 0 HG21 VAL A 6 12.142 27.692 -0.964 1.00 61.41 H new ATOM 0 HG22 VAL A 6 12.855 26.641 0.282 1.00 61.41 H new ATOM 0 HG23 VAL A 6 13.546 26.671 -1.358 1.00 61.41 H new ATOM 85 N PHE A 7 11.447 22.820 -2.690 1.00 33.42 N ATOM 86 CA PHE A 7 10.590 21.785 -3.256 1.00 71.44 C ATOM 87 C PHE A 7 10.732 20.478 -2.482 1.00 20.32 C ATOM 88 O PHE A 7 9.771 19.986 -1.889 1.00 4.44 O ATOM 89 CB PHE A 7 10.934 21.557 -4.729 1.00 1.51 C ATOM 90 CG PHE A 7 10.154 22.432 -5.669 1.00 65.35 C ATOM 91 CD1 PHE A 7 8.791 22.248 -5.837 1.00 12.43 C ATOM 92 CD2 PHE A 7 10.785 23.437 -6.385 1.00 14.52 C ATOM 93 CE1 PHE A 7 8.070 23.052 -6.701 1.00 25.12 C ATOM 94 CE2 PHE A 7 10.069 24.243 -7.250 1.00 12.24 C ATOM 95 CZ PHE A 7 8.711 24.050 -7.409 1.00 34.54 C ATOM 0 H PHE A 7 12.071 23.266 -3.363 1.00 33.42 H new ATOM 0 HA PHE A 7 9.556 22.123 -3.179 1.00 71.44 H new ATOM 0 HB2 PHE A 7 11.999 21.737 -4.877 1.00 1.51 H new ATOM 0 HB3 PHE A 7 10.749 20.512 -4.980 1.00 1.51 H new ATOM 0 HD1 PHE A 7 8.286 21.468 -5.287 1.00 12.43 H new ATOM 0 HD2 PHE A 7 11.847 23.592 -6.266 1.00 14.52 H new ATOM 0 HE1 PHE A 7 7.008 22.900 -6.822 1.00 25.12 H new ATOM 0 HE2 PHE A 7 10.572 25.024 -7.802 1.00 12.24 H new ATOM 0 HZ PHE A 7 8.151 24.678 -8.086 1.00 34.54 H new ATOM 104 N PHE A 8 11.938 19.919 -2.492 1.00 61.42 N ATOM 105 CA PHE A 8 12.207 18.668 -1.793 1.00 34.54 C ATOM 106 C PHE A 8 12.002 18.830 -0.290 1.00 11.44 C ATOM 107 O PHE A 8 11.655 17.877 0.407 1.00 15.23 O ATOM 108 CB PHE A 8 13.635 18.197 -2.075 1.00 44.43 C ATOM 109 CG PHE A 8 14.053 17.017 -1.246 1.00 31.12 C ATOM 110 CD1 PHE A 8 13.220 15.919 -1.110 1.00 41.20 C ATOM 111 CD2 PHE A 8 15.280 17.006 -0.602 1.00 73.02 C ATOM 112 CE1 PHE A 8 13.602 14.833 -0.346 1.00 63.23 C ATOM 113 CE2 PHE A 8 15.667 15.922 0.163 1.00 5.43 C ATOM 114 CZ PHE A 8 14.828 14.834 0.290 1.00 71.23 C ATOM 0 H PHE A 8 12.744 20.313 -2.977 1.00 61.42 H new ATOM 0 HA PHE A 8 11.505 17.919 -2.160 1.00 34.54 H new ATOM 0 HB2 PHE A 8 13.722 17.938 -3.130 1.00 44.43 H new ATOM 0 HB3 PHE A 8 14.324 19.022 -1.892 1.00 44.43 H new ATOM 0 HD1 PHE A 8 12.261 15.912 -1.607 1.00 41.20 H new ATOM 0 HD2 PHE A 8 15.941 17.854 -0.699 1.00 73.02 H new ATOM 0 HE1 PHE A 8 12.942 13.984 -0.246 1.00 63.23 H new ATOM 0 HE2 PHE A 8 16.625 15.927 0.661 1.00 5.43 H new ATOM 0 HZ PHE A 8 15.129 13.985 0.886 1.00 71.23 H new ATOM 123 N ALA A 9 12.220 20.045 0.203 1.00 3.22 N ATOM 124 CA ALA A 9 12.058 20.334 1.623 1.00 50.03 C ATOM 125 C ALA A 9 10.628 20.060 2.080 1.00 44.33 C ATOM 126 O ALA A 9 10.404 19.313 3.031 1.00 63.35 O ATOM 127 CB ALA A 9 12.439 21.778 1.915 1.00 60.24 C ATOM 0 H ALA A 9 12.509 20.845 -0.360 1.00 3.22 H new ATOM 0 HA ALA A 9 12.723 19.674 2.180 1.00 50.03 H new ATOM 0 HB1 ALA A 9 12.313 21.980 2.979 1.00 60.24 H new ATOM 0 HB2 ALA A 9 13.479 21.944 1.635 1.00 60.24 H new ATOM 0 HB3 ALA A 9 11.798 22.447 1.341 1.00 60.24 H new ATOM 133 N GLU A 10 9.666 20.670 1.395 1.00 60.03 N ATOM 134 CA GLU A 10 8.259 20.492 1.732 1.00 12.33 C ATOM 135 C GLU A 10 7.732 19.167 1.187 1.00 14.14 C ATOM 136 O GLU A 10 6.821 18.568 1.757 1.00 34.44 O ATOM 137 CB GLU A 10 7.428 21.651 1.179 1.00 14.30 C ATOM 138 CG GLU A 10 7.804 23.003 1.761 1.00 45.30 C ATOM 139 CD GLU A 10 7.025 24.145 1.139 1.00 42.11 C ATOM 140 OE1 GLU A 10 7.160 24.357 -0.085 1.00 63.31 O ATOM 141 OE2 GLU A 10 6.280 24.825 1.873 1.00 13.12 O ATOM 0 H GLU A 10 9.835 21.291 0.604 1.00 60.03 H new ATOM 0 HA GLU A 10 8.171 20.478 2.818 1.00 12.33 H new ATOM 0 HB2 GLU A 10 7.545 21.686 0.096 1.00 14.30 H new ATOM 0 HB3 GLU A 10 6.374 21.459 1.380 1.00 14.30 H new ATOM 0 HG2 GLU A 10 7.628 22.992 2.837 1.00 45.30 H new ATOM 0 HG3 GLU A 10 8.870 23.173 1.614 1.00 45.30 H new ATOM 146 N ASP A 11 8.311 18.718 0.079 1.00 2.34 N ATOM 147 CA ASP A 11 7.902 17.466 -0.544 1.00 71.00 C ATOM 148 C ASP A 11 8.221 16.279 0.359 1.00 25.10 C ATOM 149 O ASP A 11 7.408 15.369 0.518 1.00 35.44 O ATOM 150 CB ASP A 11 8.595 17.293 -1.897 1.00 13.12 C ATOM 151 CG ASP A 11 8.190 16.011 -2.596 1.00 44.34 C ATOM 152 OD1 ASP A 11 7.224 15.366 -2.138 1.00 24.33 O ATOM 153 OD2 ASP A 11 8.839 15.652 -3.600 1.00 51.14 O ATOM 0 H ASP A 11 9.066 19.203 -0.406 1.00 2.34 H new ATOM 0 HA ASP A 11 6.824 17.503 -0.699 1.00 71.00 H new ATOM 0 HB2 ASP A 11 8.355 18.143 -2.536 1.00 13.12 H new ATOM 0 HB3 ASP A 11 9.675 17.298 -1.752 1.00 13.12 H new ATOM 157 N VAL A 12 9.413 16.295 0.949 1.00 32.33 N ATOM 158 CA VAL A 12 9.840 15.220 1.838 1.00 40.12 C ATOM 159 C VAL A 12 9.832 13.877 1.118 1.00 73.33 C ATOM 160 O VAL A 12 9.458 12.855 1.692 1.00 31.21 O ATOM 161 CB VAL A 12 8.938 15.128 3.082 1.00 14.21 C ATOM 162 CG1 VAL A 12 9.607 14.300 4.167 1.00 24.21 C ATOM 163 CG2 VAL A 12 8.597 16.519 3.596 1.00 73.33 C ATOM 0 H VAL A 12 10.099 17.040 0.827 1.00 32.33 H new ATOM 0 HA VAL A 12 10.857 15.455 2.153 1.00 40.12 H new ATOM 0 HB VAL A 12 8.010 14.631 2.800 1.00 14.21 H new ATOM 0 HG11 VAL A 12 8.954 14.246 5.038 1.00 24.21 H new ATOM 0 HG12 VAL A 12 9.796 13.294 3.793 1.00 24.21 H new ATOM 0 HG13 VAL A 12 10.551 14.765 4.449 1.00 24.21 H new ATOM 0 HG21 VAL A 12 7.959 16.436 4.476 1.00 73.33 H new ATOM 0 HG22 VAL A 12 9.515 17.044 3.862 1.00 73.33 H new ATOM 0 HG23 VAL A 12 8.073 17.076 2.819 1.00 73.33 H new ATOM 173 N GLY A 13 10.249 13.885 -0.145 1.00 72.12 N ATOM 174 CA GLY A 13 10.283 12.660 -0.923 1.00 54.21 C ATOM 175 C GLY A 13 11.276 12.727 -2.067 1.00 10.33 C ATOM 176 O GLY A 13 11.706 13.811 -2.461 1.00 40.31 O ATOM 0 H GLY A 13 10.564 14.718 -0.643 1.00 72.12 H new ATOM 0 HA2 GLY A 13 10.541 11.826 -0.270 1.00 54.21 H new ATOM 0 HA3 GLY A 13 9.288 12.458 -1.321 1.00 54.21 H new ATOM 180 N SER A 14 11.642 11.565 -2.598 1.00 54.32 N ATOM 181 CA SER A 14 12.595 11.497 -3.700 1.00 64.33 C ATOM 182 C SER A 14 11.873 11.419 -5.041 1.00 34.42 C ATOM 183 O SER A 14 12.077 12.257 -5.917 1.00 12.40 O ATOM 184 CB SER A 14 13.513 10.284 -3.531 1.00 42.45 C ATOM 185 OG SER A 14 14.619 10.355 -4.414 1.00 62.35 O ATOM 0 H SER A 14 11.294 10.659 -2.284 1.00 54.32 H new ATOM 0 HA SER A 14 13.196 12.406 -3.685 1.00 64.33 H new ATOM 0 HB2 SER A 14 13.868 10.233 -2.502 1.00 42.45 H new ATOM 0 HB3 SER A 14 12.951 9.369 -3.720 1.00 42.45 H new ATOM 0 HG SER A 14 15.191 9.570 -4.285 1.00 62.35 H new ATOM 190 N ASN A 15 11.025 10.405 -5.191 1.00 42.43 N ATOM 191 CA ASN A 15 10.271 10.218 -6.426 1.00 62.42 C ATOM 192 C ASN A 15 8.776 10.396 -6.182 1.00 54.01 C ATOM 193 O ASN A 15 8.034 10.802 -7.077 1.00 15.31 O ATOM 194 CB ASN A 15 10.542 8.828 -7.006 1.00 22.10 C ATOM 195 CG ASN A 15 11.857 8.761 -7.758 1.00 74.03 C ATOM 196 OD1 ASN A 15 12.912 9.095 -7.218 1.00 13.02 O ATOM 197 ND2 ASN A 15 11.799 8.329 -9.012 1.00 42.33 N ATOM 0 H ASN A 15 10.843 9.702 -4.474 1.00 42.43 H new ATOM 0 HA ASN A 15 10.597 10.974 -7.141 1.00 62.42 H new ATOM 0 HB2 ASN A 15 10.551 8.096 -6.198 1.00 22.10 H new ATOM 0 HB3 ASN A 15 9.728 8.553 -7.677 1.00 22.10 H new ATOM 0 HD21 ASN A 15 12.651 8.263 -9.569 1.00 42.33 H new ATOM 0 HD22 ASN A 15 10.902 8.063 -9.419 1.00 42.33 H new ATOM 203 N LYS A 16 8.339 10.092 -4.965 1.00 4.31 N ATOM 204 CA LYS A 16 6.934 10.221 -4.601 1.00 23.52 C ATOM 205 C LYS A 16 6.087 9.181 -5.327 1.00 72.20 C ATOM 206 O LYS A 16 5.663 8.188 -4.736 1.00 21.13 O ATOM 207 CB LYS A 16 6.427 11.626 -4.930 1.00 15.42 C ATOM 208 CG LYS A 16 6.037 12.434 -3.705 1.00 11.25 C ATOM 209 CD LYS A 16 5.264 13.687 -4.085 1.00 54.21 C ATOM 210 CE LYS A 16 4.188 14.011 -3.060 1.00 23.22 C ATOM 211 NZ LYS A 16 4.738 14.065 -1.678 1.00 22.14 N ATOM 0 H LYS A 16 8.939 9.754 -4.213 1.00 4.31 H new ATOM 0 HA LYS A 16 6.846 10.052 -3.528 1.00 23.52 H new ATOM 0 HB2 LYS A 16 7.201 12.163 -5.478 1.00 15.42 H new ATOM 0 HB3 LYS A 16 5.565 11.546 -5.592 1.00 15.42 H new ATOM 0 HG2 LYS A 16 5.430 11.819 -3.040 1.00 11.25 H new ATOM 0 HG3 LYS A 16 6.934 12.713 -3.151 1.00 11.25 H new ATOM 0 HD2 LYS A 16 5.952 14.528 -4.170 1.00 54.21 H new ATOM 0 HD3 LYS A 16 4.805 13.550 -5.064 1.00 54.21 H new ATOM 0 HE2 LYS A 16 3.729 14.968 -3.306 1.00 23.22 H new ATOM 0 HE3 LYS A 16 3.401 13.258 -3.109 1.00 23.22 H new ATOM 0 HZ1 LYS A 16 4.099 14.617 -1.071 1.00 22.14 H new ATOM 0 HZ2 LYS A 16 4.825 13.100 -1.301 1.00 22.14 H new ATOM 0 HZ3 LYS A 16 5.675 14.516 -1.695 1.00 22.14 H new ATOM 221 N GLY A 17 5.843 9.415 -6.613 1.00 23.12 N ATOM 222 CA GLY A 17 5.049 8.489 -7.399 1.00 21.24 C ATOM 223 C GLY A 17 5.586 7.072 -7.343 1.00 13.11 C ATOM 224 O GLY A 17 4.854 6.135 -7.024 1.00 1.25 O ATOM 0 H GLY A 17 6.181 10.230 -7.125 1.00 23.12 H new ATOM 0 HA2 GLY A 17 4.021 8.499 -7.037 1.00 21.24 H new ATOM 0 HA3 GLY A 17 5.026 8.825 -8.436 1.00 21.24 H new ATOM 228 N ALA A 18 6.868 6.914 -7.656 1.00 1.11 N ATOM 229 CA ALA A 18 7.502 5.602 -7.639 1.00 2.30 C ATOM 230 C ALA A 18 7.270 4.897 -6.308 1.00 72.32 C ATOM 231 O ALA A 18 6.872 3.731 -6.273 1.00 15.22 O ATOM 232 CB ALA A 18 8.993 5.733 -7.917 1.00 33.30 C ATOM 0 H ALA A 18 7.488 7.679 -7.924 1.00 1.11 H new ATOM 0 HA ALA A 18 7.049 4.997 -8.424 1.00 2.30 H new ATOM 0 HB1 ALA A 18 9.454 4.745 -7.901 1.00 33.30 H new ATOM 0 HB2 ALA A 18 9.142 6.188 -8.896 1.00 33.30 H new ATOM 0 HB3 ALA A 18 9.452 6.360 -7.153 1.00 33.30 H new ATOM 238 N ILE A 19 7.522 5.609 -5.215 1.00 64.12 N ATOM 239 CA ILE A 19 7.339 5.049 -3.881 1.00 44.42 C ATOM 240 C ILE A 19 5.930 4.496 -3.705 1.00 30.35 C ATOM 241 O ILE A 19 5.749 3.362 -3.258 1.00 11.53 O ATOM 242 CB ILE A 19 7.606 6.101 -2.788 1.00 15.12 C ATOM 243 CG1 ILE A 19 9.005 6.697 -2.953 1.00 5.32 C ATOM 244 CG2 ILE A 19 7.446 5.483 -1.408 1.00 12.34 C ATOM 245 CD1 ILE A 19 10.110 5.665 -2.911 1.00 61.42 C ATOM 0 H ILE A 19 7.853 6.574 -5.226 1.00 64.12 H new ATOM 0 HA ILE A 19 8.060 4.238 -3.778 1.00 44.42 H new ATOM 0 HB ILE A 19 6.876 6.904 -2.891 1.00 15.12 H new ATOM 0 HG12 ILE A 19 9.054 7.231 -3.902 1.00 5.32 H new ATOM 0 HG13 ILE A 19 9.174 7.431 -2.165 1.00 5.32 H new ATOM 0 HG21 ILE A 19 7.638 6.239 -0.646 1.00 12.34 H new ATOM 0 HG22 ILE A 19 6.431 5.103 -1.295 1.00 12.34 H new ATOM 0 HG23 ILE A 19 8.155 4.663 -1.292 1.00 12.34 H new ATOM 0 HD11 ILE A 19 11.074 6.159 -3.034 1.00 61.42 H new ATOM 0 HD12 ILE A 19 10.088 5.147 -1.952 1.00 61.42 H new ATOM 0 HD13 ILE A 19 9.966 4.945 -3.716 1.00 61.42 H new ATOM 256 N ILE A 20 4.935 5.301 -4.060 1.00 53.53 N ATOM 257 CA ILE A 20 3.541 4.891 -3.944 1.00 40.15 C ATOM 258 C ILE A 20 3.281 3.605 -4.722 1.00 32.01 C ATOM 259 O ILE A 20 2.770 2.628 -4.175 1.00 12.32 O ATOM 260 CB ILE A 20 2.587 5.987 -4.453 1.00 72.35 C ATOM 261 CG1 ILE A 20 2.786 7.276 -3.655 1.00 14.24 C ATOM 262 CG2 ILE A 20 1.143 5.517 -4.361 1.00 63.34 C ATOM 263 CD1 ILE A 20 2.733 8.528 -4.504 1.00 34.21 C ATOM 0 H ILE A 20 5.068 6.242 -4.431 1.00 53.53 H new ATOM 0 HA ILE A 20 3.350 4.718 -2.885 1.00 40.15 H new ATOM 0 HB ILE A 20 2.815 6.191 -5.499 1.00 72.35 H new ATOM 0 HG12 ILE A 20 2.019 7.338 -2.883 1.00 14.24 H new ATOM 0 HG13 ILE A 20 3.749 7.233 -3.145 1.00 14.24 H new ATOM 0 HG21 ILE A 20 0.481 6.303 -4.724 1.00 63.34 H new ATOM 0 HG22 ILE A 20 1.012 4.622 -4.969 1.00 63.34 H new ATOM 0 HG23 ILE A 20 0.900 5.289 -3.323 1.00 63.34 H new ATOM 0 HD11 ILE A 20 2.882 9.403 -3.871 1.00 34.21 H new ATOM 0 HD12 ILE A 20 3.518 8.489 -5.260 1.00 34.21 H new ATOM 0 HD13 ILE A 20 1.761 8.595 -4.993 1.00 34.21 H new ATOM 274 N GLY A 21 3.637 3.612 -6.004 1.00 25.45 N ATOM 275 CA GLY A 21 3.436 2.440 -6.835 1.00 64.25 C ATOM 276 C GLY A 21 4.205 1.233 -6.333 1.00 35.41 C ATOM 277 O GLY A 21 3.738 0.099 -6.448 1.00 31.30 O ATOM 0 H GLY A 21 4.061 4.408 -6.481 1.00 25.45 H new ATOM 0 HA2 GLY A 21 2.373 2.201 -6.869 1.00 64.25 H new ATOM 0 HA3 GLY A 21 3.745 2.665 -7.856 1.00 64.25 H new ATOM 281 N LEU A 22 5.386 1.475 -5.777 1.00 11.04 N ATOM 282 CA LEU A 22 6.223 0.400 -5.257 1.00 71.34 C ATOM 283 C LEU A 22 5.530 -0.319 -4.103 1.00 73.43 C ATOM 284 O LEU A 22 5.374 -1.539 -4.123 1.00 63.22 O ATOM 285 CB LEU A 22 7.570 0.954 -4.792 1.00 51.14 C ATOM 286 CG LEU A 22 8.464 -0.017 -4.018 1.00 13.41 C ATOM 287 CD1 LEU A 22 8.668 -1.301 -4.807 1.00 11.42 C ATOM 288 CD2 LEU A 22 9.802 0.632 -3.696 1.00 52.55 C ATOM 0 H LEU A 22 5.786 2.408 -5.674 1.00 11.04 H new ATOM 0 HA LEU A 22 6.391 -0.317 -6.060 1.00 71.34 H new ATOM 0 HB2 LEU A 22 8.118 1.303 -5.667 1.00 51.14 H new ATOM 0 HB3 LEU A 22 7.385 1.825 -4.164 1.00 51.14 H new ATOM 0 HG LEU A 22 7.969 -0.267 -3.080 1.00 13.41 H new ATOM 0 HD11 LEU A 22 9.306 -1.979 -4.240 1.00 11.42 H new ATOM 0 HD12 LEU A 22 7.703 -1.776 -4.986 1.00 11.42 H new ATOM 0 HD13 LEU A 22 9.141 -1.070 -5.762 1.00 11.42 H new ATOM 0 HD21 LEU A 22 10.425 -0.073 -3.145 1.00 52.55 H new ATOM 0 HD22 LEU A 22 10.303 0.912 -4.623 1.00 52.55 H new ATOM 0 HD23 LEU A 22 9.638 1.522 -3.089 1.00 52.55 H new ATOM 299 N MET A 23 5.115 0.447 -3.100 1.00 32.44 N ATOM 300 CA MET A 23 4.436 -0.117 -1.939 1.00 14.33 C ATOM 301 C MET A 23 3.074 -0.685 -2.328 1.00 4.54 C ATOM 302 O MET A 23 2.773 -1.846 -2.051 1.00 12.12 O ATOM 303 CB MET A 23 4.265 0.948 -0.854 1.00 2.31 C ATOM 304 CG MET A 23 5.567 1.333 -0.170 1.00 1.32 C ATOM 305 SD MET A 23 6.181 0.044 0.932 1.00 75.31 S ATOM 306 CE MET A 23 7.502 -0.648 -0.060 1.00 23.05 C ATOM 0 H MET A 23 5.237 1.459 -3.067 1.00 32.44 H new ATOM 0 HA MET A 23 5.051 -0.928 -1.549 1.00 14.33 H new ATOM 0 HB2 MET A 23 3.820 1.839 -1.298 1.00 2.31 H new ATOM 0 HB3 MET A 23 3.564 0.581 -0.104 1.00 2.31 H new ATOM 0 HG2 MET A 23 6.321 1.548 -0.927 1.00 1.32 H new ATOM 0 HG3 MET A 23 5.416 2.251 0.399 1.00 1.32 H new ATOM 0 HE1 MET A 23 8.267 -1.067 0.594 1.00 23.05 H new ATOM 0 HE2 MET A 23 7.102 -1.433 -0.701 1.00 23.05 H new ATOM 0 HE3 MET A 23 7.942 0.135 -0.677 1.00 23.05 H new ATOM 314 N VAL A 24 2.255 0.141 -2.972 1.00 43.40 N ATOM 315 CA VAL A 24 0.927 -0.280 -3.400 1.00 52.44 C ATOM 316 C VAL A 24 1.003 -1.509 -4.299 1.00 32.52 C ATOM 317 O VAL A 24 0.108 -2.354 -4.289 1.00 43.22 O ATOM 318 CB VAL A 24 0.196 0.847 -4.153 1.00 11.40 C ATOM 319 CG1 VAL A 24 -1.171 0.377 -4.624 1.00 61.41 C ATOM 320 CG2 VAL A 24 0.071 2.081 -3.272 1.00 12.02 C ATOM 0 H VAL A 24 2.488 1.105 -3.208 1.00 43.40 H new ATOM 0 HA VAL A 24 0.368 -0.527 -2.497 1.00 52.44 H new ATOM 0 HB VAL A 24 0.783 1.113 -5.032 1.00 11.40 H new ATOM 0 HG11 VAL A 24 -1.672 1.187 -5.154 1.00 61.41 H new ATOM 0 HG12 VAL A 24 -1.052 -0.475 -5.293 1.00 61.41 H new ATOM 0 HG13 VAL A 24 -1.771 0.081 -3.763 1.00 61.41 H new ATOM 0 HG21 VAL A 24 -0.448 2.868 -3.819 1.00 12.02 H new ATOM 0 HG22 VAL A 24 -0.493 1.831 -2.374 1.00 12.02 H new ATOM 0 HG23 VAL A 24 1.065 2.429 -2.991 1.00 12.02 H new ATOM 330 N GLY A 25 2.078 -1.604 -5.075 1.00 2.35 N ATOM 331 CA GLY A 25 2.252 -2.734 -5.968 1.00 54.24 C ATOM 332 C GLY A 25 2.583 -4.014 -5.228 1.00 12.43 C ATOM 333 O GLY A 25 2.004 -5.064 -5.500 1.00 20.34 O ATOM 0 H GLY A 25 2.832 -0.918 -5.101 1.00 2.35 H new ATOM 0 HA2 GLY A 25 1.340 -2.879 -6.547 1.00 54.24 H new ATOM 0 HA3 GLY A 25 3.049 -2.512 -6.678 1.00 54.24 H new ATOM 337 N GLY A 26 3.520 -3.926 -4.288 1.00 44.23 N ATOM 338 CA GLY A 26 3.913 -5.094 -3.521 1.00 73.11 C ATOM 339 C GLY A 26 2.778 -5.646 -2.683 1.00 53.31 C ATOM 340 O GLY A 26 2.599 -6.860 -2.588 1.00 40.14 O ATOM 0 H GLY A 26 4.013 -3.067 -4.044 1.00 44.23 H new ATOM 0 HA2 GLY A 26 4.269 -5.868 -4.201 1.00 73.11 H new ATOM 0 HA3 GLY A 26 4.748 -4.833 -2.870 1.00 73.11 H new ATOM 344 N VAL A 27 2.008 -4.752 -2.070 1.00 34.10 N ATOM 345 CA VAL A 27 0.882 -5.157 -1.235 1.00 43.40 C ATOM 346 C VAL A 27 -0.239 -5.755 -2.075 1.00 70.14 C ATOM 347 O VAL A 27 -0.692 -6.872 -1.823 1.00 42.44 O ATOM 348 CB VAL A 27 0.328 -3.968 -0.428 1.00 34.41 C ATOM 349 CG1 VAL A 27 -0.697 -4.446 0.590 1.00 34.30 C ATOM 350 CG2 VAL A 27 1.458 -3.214 0.255 1.00 23.34 C ATOM 0 H VAL A 27 2.143 -3.743 -2.136 1.00 34.10 H new ATOM 0 HA VAL A 27 1.255 -5.913 -0.544 1.00 43.40 H new ATOM 0 HB VAL A 27 -0.169 -3.284 -1.116 1.00 34.41 H new ATOM 0 HG11 VAL A 27 -1.078 -3.593 1.151 1.00 34.30 H new ATOM 0 HG12 VAL A 27 -1.521 -4.937 0.073 1.00 34.30 H new ATOM 0 HG13 VAL A 27 -0.227 -5.151 1.276 1.00 34.30 H new ATOM 0 HG21 VAL A 27 1.048 -2.377 0.820 1.00 23.34 H new ATOM 0 HG22 VAL A 27 1.986 -3.885 0.932 1.00 23.34 H new ATOM 0 HG23 VAL A 27 2.151 -2.838 -0.497 1.00 23.34 H new ATOM 360 N VAL A 28 -0.686 -5.004 -3.077 1.00 50.33 N ATOM 361 CA VAL A 28 -1.755 -5.460 -3.958 1.00 3.30 C ATOM 362 C VAL A 28 -1.403 -6.795 -4.605 1.00 24.45 C ATOM 363 O VAL A 28 -2.176 -7.750 -4.541 1.00 74.33 O ATOM 364 CB VAL A 28 -2.050 -4.429 -5.063 1.00 52.43 C ATOM 365 CG1 VAL A 28 -2.985 -5.019 -6.108 1.00 11.30 C ATOM 366 CG2 VAL A 28 -2.638 -3.160 -4.465 1.00 32.23 C ATOM 0 H VAL A 28 -0.324 -4.077 -3.299 1.00 50.33 H new ATOM 0 HA VAL A 28 -2.644 -5.583 -3.339 1.00 3.30 H new ATOM 0 HB VAL A 28 -1.112 -4.170 -5.554 1.00 52.43 H new ATOM 0 HG11 VAL A 28 -3.182 -4.276 -6.881 1.00 11.30 H new ATOM 0 HG12 VAL A 28 -2.520 -5.896 -6.558 1.00 11.30 H new ATOM 0 HG13 VAL A 28 -3.923 -5.308 -5.635 1.00 11.30 H new ATOM 0 HG21 VAL A 28 -2.840 -2.443 -5.260 1.00 32.23 H new ATOM 0 HG22 VAL A 28 -3.567 -3.398 -3.947 1.00 32.23 H new ATOM 0 HG23 VAL A 28 -1.929 -2.728 -3.759 1.00 32.23 H new ATOM 376 N ILE A 29 -0.230 -6.854 -5.225 1.00 3.13 N ATOM 377 CA ILE A 29 0.227 -8.073 -5.882 1.00 13.20 C ATOM 378 C ILE A 29 0.304 -9.233 -4.896 1.00 1.24 C ATOM 379 O ILE A 29 -0.315 -10.277 -5.099 1.00 1.50 O ATOM 380 CB ILE A 29 1.607 -7.877 -6.536 1.00 53.11 C ATOM 381 CG1 ILE A 29 1.510 -6.883 -7.695 1.00 3.41 C ATOM 382 CG2 ILE A 29 2.157 -9.210 -7.020 1.00 63.03 C ATOM 383 CD1 ILE A 29 2.855 -6.476 -8.256 1.00 21.21 C ATOM 0 H ILE A 29 0.422 -6.072 -5.287 1.00 3.13 H new ATOM 0 HA ILE A 29 -0.503 -8.306 -6.657 1.00 13.20 H new ATOM 0 HB ILE A 29 2.292 -7.472 -5.791 1.00 53.11 H new ATOM 0 HG12 ILE A 29 0.911 -7.324 -8.492 1.00 3.41 H new ATOM 0 HG13 ILE A 29 0.982 -5.992 -7.356 1.00 3.41 H new ATOM 0 HG21 ILE A 29 3.133 -9.055 -7.480 1.00 63.03 H new ATOM 0 HG22 ILE A 29 2.258 -9.890 -6.175 1.00 63.03 H new ATOM 0 HG23 ILE A 29 1.475 -9.641 -7.753 1.00 63.03 H new ATOM 0 HD11 ILE A 29 2.710 -5.770 -9.074 1.00 21.21 H new ATOM 0 HD12 ILE A 29 3.449 -6.006 -7.472 1.00 21.21 H new ATOM 0 HD13 ILE A 29 3.377 -7.358 -8.626 1.00 21.21 H new ATOM 394 N ALA A 30 1.067 -9.042 -3.824 1.00 1.40 N ATOM 395 CA ALA A 30 1.222 -10.070 -2.804 1.00 23.35 C ATOM 396 C ALA A 30 -0.134 -10.544 -2.292 1.00 62.54 C ATOM 397 O ALA A 30 -0.405 -11.745 -2.239 1.00 43.23 O ATOM 398 CB ALA A 30 2.069 -9.548 -1.652 1.00 71.24 C ATOM 0 H ALA A 30 1.587 -8.184 -3.640 1.00 1.40 H new ATOM 0 HA ALA A 30 1.729 -10.922 -3.257 1.00 23.35 H new ATOM 0 HB1 ALA A 30 2.176 -10.327 -0.897 1.00 71.24 H new ATOM 0 HB2 ALA A 30 3.054 -9.265 -2.024 1.00 71.24 H new ATOM 0 HB3 ALA A 30 1.584 -8.678 -1.209 1.00 71.24 H new ATOM 404 N THR A 31 -0.984 -9.596 -1.914 1.00 72.11 N ATOM 405 CA THR A 31 -2.312 -9.917 -1.405 1.00 25.12 C ATOM 406 C THR A 31 -3.063 -10.831 -2.367 1.00 13.02 C ATOM 407 O THR A 31 -3.588 -11.870 -1.968 1.00 73.00 O ATOM 408 CB THR A 31 -3.146 -8.644 -1.167 1.00 42.11 C ATOM 409 OG1 THR A 31 -2.496 -7.806 -0.204 1.00 35.45 O ATOM 410 CG2 THR A 31 -4.543 -8.995 -0.680 1.00 70.45 C ATOM 0 H THR A 31 -0.777 -8.598 -1.951 1.00 72.11 H new ATOM 0 HA THR A 31 -2.170 -10.432 -0.455 1.00 25.12 H new ATOM 0 HB THR A 31 -3.232 -8.111 -2.114 1.00 42.11 H new ATOM 0 HG1 THR A 31 -1.666 -7.452 -0.586 1.00 35.45 H new ATOM 0 HG21 THR A 31 -5.113 -8.080 -0.519 1.00 70.45 H new ATOM 0 HG22 THR A 31 -5.046 -9.609 -1.428 1.00 70.45 H new ATOM 0 HG23 THR A 31 -4.473 -9.549 0.256 1.00 70.45 H new ATOM 418 N VAL A 32 -3.111 -10.436 -3.635 1.00 2.32 N ATOM 419 CA VAL A 32 -3.797 -11.221 -4.654 1.00 71.11 C ATOM 420 C VAL A 32 -3.256 -12.645 -4.707 1.00 74.35 C ATOM 421 O VAL A 32 -4.020 -13.611 -4.678 1.00 31.22 O ATOM 422 CB VAL A 32 -3.655 -10.578 -6.047 1.00 74.22 C ATOM 423 CG1 VAL A 32 -4.356 -11.424 -7.099 1.00 51.51 C ATOM 424 CG2 VAL A 32 -4.206 -9.160 -6.037 1.00 4.01 C ATOM 0 H VAL A 32 -2.683 -9.577 -3.981 1.00 2.32 H new ATOM 0 HA VAL A 32 -4.851 -11.246 -4.378 1.00 71.11 H new ATOM 0 HB VAL A 32 -2.596 -10.530 -6.300 1.00 74.22 H new ATOM 0 HG11 VAL A 32 -4.245 -10.954 -8.076 1.00 51.51 H new ATOM 0 HG12 VAL A 32 -3.911 -12.419 -7.122 1.00 51.51 H new ATOM 0 HG13 VAL A 32 -5.415 -11.506 -6.854 1.00 51.51 H new ATOM 0 HG21 VAL A 32 -4.098 -8.721 -7.029 1.00 4.01 H new ATOM 0 HG22 VAL A 32 -5.261 -9.181 -5.763 1.00 4.01 H new ATOM 0 HG23 VAL A 32 -3.655 -8.561 -5.312 1.00 4.01 H new ATOM 434 N ILE A 33 -1.936 -12.769 -4.785 1.00 32.23 N ATOM 435 CA ILE A 33 -1.294 -14.077 -4.840 1.00 0.11 C ATOM 436 C ILE A 33 -1.633 -14.908 -3.607 1.00 72.01 C ATOM 437 O ILE A 33 -1.833 -16.119 -3.698 1.00 60.53 O ATOM 438 CB ILE A 33 0.237 -13.948 -4.953 1.00 12.13 C ATOM 439 CG1 ILE A 33 0.614 -13.186 -6.225 1.00 35.23 C ATOM 440 CG2 ILE A 33 0.887 -15.323 -4.941 1.00 22.44 C ATOM 441 CD1 ILE A 33 0.230 -13.908 -7.498 1.00 23.24 C ATOM 0 H ILE A 33 -1.290 -11.980 -4.812 1.00 32.23 H new ATOM 0 HA ILE A 33 -1.675 -14.579 -5.729 1.00 0.11 H new ATOM 0 HB ILE A 33 0.604 -13.387 -4.093 1.00 12.13 H new ATOM 0 HG12 ILE A 33 0.130 -12.209 -6.211 1.00 35.23 H new ATOM 0 HG13 ILE A 33 1.690 -13.009 -6.228 1.00 35.23 H new ATOM 0 HG21 ILE A 33 1.969 -15.215 -5.022 1.00 22.44 H new ATOM 0 HG22 ILE A 33 0.642 -15.833 -4.010 1.00 22.44 H new ATOM 0 HG23 ILE A 33 0.517 -15.908 -5.783 1.00 22.44 H new ATOM 0 HD11 ILE A 33 0.527 -13.310 -8.359 1.00 23.24 H new ATOM 0 HD12 ILE A 33 0.735 -14.874 -7.535 1.00 23.24 H new ATOM 0 HD13 ILE A 33 -0.849 -14.061 -7.518 1.00 23.24 H new ATOM 452 N VAL A 34 -1.698 -14.249 -2.455 1.00 5.45 N ATOM 453 CA VAL A 34 -2.016 -14.926 -1.204 1.00 30.01 C ATOM 454 C VAL A 34 -3.441 -15.469 -1.219 1.00 53.33 C ATOM 455 O VAL A 34 -3.679 -16.626 -0.873 1.00 15.20 O ATOM 456 CB VAL A 34 -1.850 -13.984 0.003 1.00 35.00 C ATOM 457 CG1 VAL A 34 -2.246 -14.689 1.290 1.00 34.53 C ATOM 458 CG2 VAL A 34 -0.421 -13.471 0.085 1.00 2.43 C ATOM 0 H VAL A 34 -1.535 -13.246 -2.362 1.00 5.45 H new ATOM 0 HA VAL A 34 -1.315 -15.755 -1.107 1.00 30.01 H new ATOM 0 HB VAL A 34 -2.512 -13.129 -0.132 1.00 35.00 H new ATOM 0 HG11 VAL A 34 -2.122 -14.007 2.131 1.00 34.53 H new ATOM 0 HG12 VAL A 34 -3.288 -15.002 1.227 1.00 34.53 H new ATOM 0 HG13 VAL A 34 -1.612 -15.564 1.435 1.00 34.53 H new ATOM 0 HG21 VAL A 34 -0.322 -12.807 0.944 1.00 2.43 H new ATOM 0 HG22 VAL A 34 0.262 -14.313 0.197 1.00 2.43 H new ATOM 0 HG23 VAL A 34 -0.178 -12.925 -0.826 1.00 2.43 H new ATOM 468 N ILE A 35 -4.385 -14.625 -1.623 1.00 5.31 N ATOM 469 CA ILE A 35 -5.786 -15.020 -1.686 1.00 21.43 C ATOM 470 C ILE A 35 -5.986 -16.188 -2.646 1.00 22.13 C ATOM 471 O ILE A 35 -6.712 -17.136 -2.345 1.00 62.42 O ATOM 472 CB ILE A 35 -6.683 -13.848 -2.127 1.00 3.22 C ATOM 473 CG1 ILE A 35 -6.541 -12.675 -1.155 1.00 50.22 C ATOM 474 CG2 ILE A 35 -8.133 -14.296 -2.218 1.00 73.43 C ATOM 475 CD1 ILE A 35 -7.024 -11.359 -1.722 1.00 54.33 C ATOM 0 H ILE A 35 -4.204 -13.663 -1.911 1.00 5.31 H new ATOM 0 HA ILE A 35 -6.072 -15.327 -0.680 1.00 21.43 H new ATOM 0 HB ILE A 35 -6.364 -13.517 -3.115 1.00 3.22 H new ATOM 0 HG12 ILE A 35 -7.100 -12.897 -0.246 1.00 50.22 H new ATOM 0 HG13 ILE A 35 -5.494 -12.576 -0.869 1.00 50.22 H new ATOM 0 HG21 ILE A 35 -8.754 -13.457 -2.531 1.00 73.43 H new ATOM 0 HG22 ILE A 35 -8.220 -15.103 -2.946 1.00 73.43 H new ATOM 0 HG23 ILE A 35 -8.466 -14.650 -1.243 1.00 73.43 H new ATOM 0 HD11 ILE A 35 -6.893 -10.573 -0.979 1.00 54.33 H new ATOM 0 HD12 ILE A 35 -6.448 -11.114 -2.614 1.00 54.33 H new ATOM 0 HD13 ILE A 35 -8.079 -11.440 -1.982 1.00 54.33 H new ATOM 486 N THR A 36 -5.335 -16.114 -3.802 1.00 42.11 N ATOM 487 CA THR A 36 -5.440 -17.165 -4.807 1.00 3.14 C ATOM 488 C THR A 36 -4.900 -18.488 -4.278 1.00 3.24 C ATOM 489 O THR A 36 -5.562 -19.522 -4.368 1.00 12.22 O ATOM 490 CB THR A 36 -4.679 -16.791 -6.093 1.00 1.25 C ATOM 491 OG1 THR A 36 -3.340 -16.399 -5.774 1.00 45.00 O ATOM 492 CG2 THR A 36 -5.382 -15.658 -6.827 1.00 44.21 C ATOM 0 H THR A 36 -4.729 -15.337 -4.066 1.00 42.11 H new ATOM 0 HA THR A 36 -6.499 -17.275 -5.039 1.00 3.14 H new ATOM 0 HB THR A 36 -4.656 -17.666 -6.742 1.00 1.25 H new ATOM 0 HG1 THR A 36 -3.244 -16.323 -4.802 1.00 45.00 H new ATOM 0 HG21 THR A 36 -4.827 -15.411 -7.732 1.00 44.21 H new ATOM 0 HG22 THR A 36 -6.392 -15.969 -7.095 1.00 44.21 H new ATOM 0 HG23 THR A 36 -5.432 -14.781 -6.181 1.00 44.21 H new ATOM 500 N LEU A 37 -3.692 -18.449 -3.724 1.00 62.34 N ATOM 501 CA LEU A 37 -3.062 -19.646 -3.177 1.00 51.24 C ATOM 502 C LEU A 37 -3.933 -20.274 -2.094 1.00 2.01 C ATOM 503 O LEU A 37 -4.200 -21.476 -2.116 1.00 4.01 O ATOM 504 CB LEU A 37 -1.684 -19.306 -2.608 1.00 23.32 C ATOM 505 CG LEU A 37 -0.917 -20.465 -1.970 1.00 34.24 C ATOM 506 CD1 LEU A 37 -0.884 -21.662 -2.907 1.00 23.32 C ATOM 507 CD2 LEU A 37 0.496 -20.032 -1.603 1.00 34.10 C ATOM 0 H LEU A 37 -3.130 -17.602 -3.642 1.00 62.34 H new ATOM 0 HA LEU A 37 -2.946 -20.367 -3.986 1.00 51.24 H new ATOM 0 HB2 LEU A 37 -1.074 -18.891 -3.410 1.00 23.32 H new ATOM 0 HB3 LEU A 37 -1.805 -18.522 -1.861 1.00 23.32 H new ATOM 0 HG LEU A 37 -1.434 -20.759 -1.056 1.00 34.24 H new ATOM 0 HD11 LEU A 37 -0.334 -22.477 -2.437 1.00 23.32 H new ATOM 0 HD12 LEU A 37 -1.903 -21.986 -3.119 1.00 23.32 H new ATOM 0 HD13 LEU A 37 -0.391 -21.382 -3.838 1.00 23.32 H new ATOM 0 HD21 LEU A 37 1.027 -20.869 -1.150 1.00 34.10 H new ATOM 0 HD22 LEU A 37 1.023 -19.711 -2.501 1.00 34.10 H new ATOM 0 HD23 LEU A 37 0.451 -19.205 -0.894 1.00 34.10 H new ATOM 518 N VAL A 38 -4.376 -19.453 -1.148 1.00 14.42 N ATOM 519 CA VAL A 38 -5.219 -19.926 -0.057 1.00 73.35 C ATOM 520 C VAL A 38 -6.458 -20.639 -0.590 1.00 44.31 C ATOM 521 O VAL A 38 -6.741 -21.777 -0.215 1.00 13.44 O ATOM 522 CB VAL A 38 -5.661 -18.767 0.854 1.00 14.44 C ATOM 523 CG1 VAL A 38 -6.624 -19.263 1.922 1.00 23.50 C ATOM 524 CG2 VAL A 38 -4.451 -18.096 1.487 1.00 55.22 C ATOM 0 H VAL A 38 -4.165 -18.456 -1.115 1.00 14.42 H new ATOM 0 HA VAL A 38 -4.620 -20.627 0.524 1.00 73.35 H new ATOM 0 HB VAL A 38 -6.181 -18.028 0.245 1.00 14.44 H new ATOM 0 HG11 VAL A 38 -6.925 -18.429 2.556 1.00 23.50 H new ATOM 0 HG12 VAL A 38 -7.505 -19.693 1.446 1.00 23.50 H new ATOM 0 HG13 VAL A 38 -6.133 -20.022 2.530 1.00 23.50 H new ATOM 0 HG21 VAL A 38 -4.782 -17.279 2.128 1.00 55.22 H new ATOM 0 HG22 VAL A 38 -3.901 -18.825 2.083 1.00 55.22 H new ATOM 0 HG23 VAL A 38 -3.802 -17.703 0.704 1.00 55.22 H new ATOM 534 N MET A 39 -7.191 -19.963 -1.468 1.00 50.34 N ATOM 535 CA MET A 39 -8.399 -20.533 -2.055 1.00 11.04 C ATOM 536 C MET A 39 -8.064 -21.742 -2.921 1.00 24.20 C ATOM 537 O MET A 39 -8.877 -22.653 -3.076 1.00 31.54 O ATOM 538 CB MET A 39 -9.132 -19.481 -2.889 1.00 13.54 C ATOM 539 CG MET A 39 -8.412 -19.117 -4.178 1.00 34.11 C ATOM 540 SD MET A 39 -9.446 -18.161 -5.305 1.00 24.53 S ATOM 541 CE MET A 39 -9.230 -19.082 -6.825 1.00 71.43 C ATOM 0 H MET A 39 -6.970 -19.020 -1.789 1.00 50.34 H new ATOM 0 HA MET A 39 -9.049 -20.859 -1.243 1.00 11.04 H new ATOM 0 HB2 MET A 39 -10.128 -19.851 -3.131 1.00 13.54 H new ATOM 0 HB3 MET A 39 -9.263 -18.580 -2.289 1.00 13.54 H new ATOM 0 HG2 MET A 39 -7.516 -18.545 -3.940 1.00 34.11 H new ATOM 0 HG3 MET A 39 -8.085 -20.029 -4.677 1.00 34.11 H new ATOM 0 HE1 MET A 39 -9.810 -18.613 -7.620 1.00 71.43 H new ATOM 0 HE2 MET A 39 -8.175 -19.088 -7.100 1.00 71.43 H new ATOM 0 HE3 MET A 39 -9.573 -20.107 -6.682 1.00 71.43 H new ATOM 549 N LEU A 40 -6.860 -21.745 -3.486 1.00 34.43 N ATOM 550 CA LEU A 40 -6.418 -22.844 -4.338 1.00 10.15 C ATOM 551 C LEU A 40 -6.625 -24.186 -3.646 1.00 61.25 C ATOM 552 O LEU A 40 -7.184 -25.117 -4.227 1.00 55.03 O ATOM 553 CB LEU A 40 -4.942 -22.668 -4.704 1.00 34.52 C ATOM 554 CG LEU A 40 -4.485 -23.351 -5.992 1.00 62.12 C ATOM 555 CD1 LEU A 40 -4.598 -24.863 -5.865 1.00 14.42 C ATOM 556 CD2 LEU A 40 -5.298 -22.852 -7.178 1.00 72.11 C ATOM 0 H LEU A 40 -6.174 -20.999 -3.369 1.00 34.43 H new ATOM 0 HA LEU A 40 -7.017 -22.830 -5.249 1.00 10.15 H new ATOM 0 HB2 LEU A 40 -4.734 -21.601 -4.788 1.00 34.52 H new ATOM 0 HB3 LEU A 40 -4.336 -23.047 -3.881 1.00 34.52 H new ATOM 0 HG LEU A 40 -3.438 -23.099 -6.162 1.00 62.12 H new ATOM 0 HD11 LEU A 40 -4.268 -25.332 -6.792 1.00 14.42 H new ATOM 0 HD12 LEU A 40 -3.972 -25.207 -5.042 1.00 14.42 H new ATOM 0 HD13 LEU A 40 -5.635 -25.135 -5.670 1.00 14.42 H new ATOM 0 HD21 LEU A 40 -4.959 -23.349 -8.087 1.00 72.11 H new ATOM 0 HD22 LEU A 40 -6.353 -23.074 -7.015 1.00 72.11 H new ATOM 0 HD23 LEU A 40 -5.166 -21.775 -7.283 1.00 72.11 H new ATOM 567 N LYS A 41 -6.174 -24.281 -2.400 1.00 12.30 N ATOM 568 CA LYS A 41 -6.313 -25.509 -1.626 1.00 74.13 C ATOM 569 C LYS A 41 -7.781 -25.810 -1.341 1.00 13.33 C ATOM 570 O LYS A 41 -8.369 -26.710 -1.940 1.00 33.32 O ATOM 571 CB LYS A 41 -5.540 -25.397 -0.311 1.00 24.03 C ATOM 572 CG LYS A 41 -4.040 -25.579 -0.469 1.00 51.10 C ATOM 573 CD LYS A 41 -3.600 -26.973 -0.052 1.00 41.22 C ATOM 574 CE LYS A 41 -4.108 -28.030 -1.020 1.00 54.03 C ATOM 575 NZ LYS A 41 -3.498 -27.886 -2.371 1.00 10.31 N ATOM 0 H LYS A 41 -5.708 -23.521 -1.904 1.00 12.30 H new ATOM 0 HA LYS A 41 -5.900 -26.328 -2.215 1.00 74.13 H new ATOM 0 HB2 LYS A 41 -5.734 -24.421 0.133 1.00 24.03 H new ATOM 0 HB3 LYS A 41 -5.917 -26.145 0.387 1.00 24.03 H new ATOM 0 HG2 LYS A 41 -3.759 -25.403 -1.507 1.00 51.10 H new ATOM 0 HG3 LYS A 41 -3.517 -24.836 0.133 1.00 51.10 H new ATOM 0 HD2 LYS A 41 -2.512 -27.014 -0.005 1.00 41.22 H new ATOM 0 HD3 LYS A 41 -3.970 -27.188 0.950 1.00 41.22 H new ATOM 0 HE2 LYS A 41 -3.885 -29.021 -0.625 1.00 54.03 H new ATOM 0 HE3 LYS A 41 -5.192 -27.956 -1.102 1.00 54.03 H new ATOM 0 HZ1 LYS A 41 -3.664 -28.753 -2.921 1.00 10.31 H new ATOM 0 HZ2 LYS A 41 -3.929 -27.077 -2.862 1.00 10.31 H new ATOM 0 HZ3 LYS A 41 -2.475 -27.727 -2.275 1.00 10.31 H new ATOM 585 N LYS A 42 -8.368 -25.048 -0.423 1.00 72.43 N ATOM 586 CA LYS A 42 -9.768 -25.231 -0.060 1.00 14.33 C ATOM 587 C LYS A 42 -10.016 -26.642 0.462 1.00 12.10 C ATOM 588 O LYS A 42 -9.107 -27.472 0.494 1.00 31.14 O ATOM 589 CB LYS A 42 -10.670 -24.956 -1.267 1.00 64.40 C ATOM 590 CG LYS A 42 -11.160 -23.521 -1.345 1.00 51.11 C ATOM 591 CD LYS A 42 -11.903 -23.256 -2.644 1.00 54.33 C ATOM 592 CE LYS A 42 -12.451 -21.837 -2.693 1.00 43.34 C ATOM 593 NZ LYS A 42 -12.479 -21.302 -4.083 1.00 30.33 N ATOM 0 H LYS A 42 -7.896 -24.299 0.082 1.00 72.43 H new ATOM 0 HA LYS A 42 -10.006 -24.523 0.733 1.00 14.33 H new ATOM 0 HB2 LYS A 42 -10.124 -25.195 -2.180 1.00 64.40 H new ATOM 0 HB3 LYS A 42 -11.531 -25.623 -1.226 1.00 64.40 H new ATOM 0 HG2 LYS A 42 -11.817 -23.313 -0.500 1.00 51.11 H new ATOM 0 HG3 LYS A 42 -10.312 -22.841 -1.264 1.00 51.11 H new ATOM 0 HD2 LYS A 42 -11.232 -23.417 -3.488 1.00 54.33 H new ATOM 0 HD3 LYS A 42 -12.722 -23.967 -2.748 1.00 54.33 H new ATOM 0 HE2 LYS A 42 -13.459 -21.822 -2.278 1.00 43.34 H new ATOM 0 HE3 LYS A 42 -11.838 -21.189 -2.066 1.00 43.34 H new ATOM 0 HZ1 LYS A 42 -12.858 -20.334 -4.075 1.00 30.33 H new ATOM 0 HZ2 LYS A 42 -11.514 -21.292 -4.471 1.00 30.33 H new ATOM 0 HZ3 LYS A 42 -13.084 -21.906 -4.675 1.00 30.33 H new ATOM 603 N LYS A 43 -11.253 -26.910 0.868 1.00 43.53 N ATOM 604 CA LYS A 43 -11.622 -28.221 1.386 1.00 61.34 C ATOM 605 C LYS A 43 -10.717 -28.622 2.546 1.00 21.13 C ATOM 606 O LYS A 43 -10.894 -29.683 3.147 1.00 44.04 O ATOM 607 CB LYS A 43 -11.541 -29.272 0.276 1.00 52.43 C ATOM 608 CG LYS A 43 -12.346 -28.913 -0.961 1.00 34.51 C ATOM 609 CD LYS A 43 -13.836 -29.114 -0.734 1.00 12.13 C ATOM 610 CE LYS A 43 -14.606 -29.105 -2.045 1.00 52.40 C ATOM 611 NZ LYS A 43 -16.039 -29.458 -1.849 1.00 61.42 N ATOM 0 H LYS A 43 -12.017 -26.235 0.848 1.00 43.53 H new ATOM 0 HA LYS A 43 -12.648 -28.164 1.751 1.00 61.34 H new ATOM 0 HB2 LYS A 43 -10.497 -29.410 -0.007 1.00 52.43 H new ATOM 0 HB3 LYS A 43 -11.894 -30.227 0.665 1.00 52.43 H new ATOM 0 HG2 LYS A 43 -12.155 -27.875 -1.232 1.00 34.51 H new ATOM 0 HG3 LYS A 43 -12.019 -29.527 -1.800 1.00 34.51 H new ATOM 0 HD2 LYS A 43 -14.002 -30.061 -0.220 1.00 12.13 H new ATOM 0 HD3 LYS A 43 -14.215 -28.327 -0.083 1.00 12.13 H new ATOM 0 HE2 LYS A 43 -14.534 -28.118 -2.501 1.00 52.40 H new ATOM 0 HE3 LYS A 43 -14.150 -29.811 -2.739 1.00 52.40 H new ATOM 0 HZ1 LYS A 43 -16.529 -29.441 -2.766 1.00 61.42 H new ATOM 0 HZ2 LYS A 43 -16.109 -30.410 -1.437 1.00 61.42 H new ATOM 0 HZ3 LYS A 43 -16.481 -28.770 -1.207 1.00 61.42 H new TER 621 LYS A 43