USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 290 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 ASP N :NH3+ -104:sc= 0.06 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.0493 X(o=-0.049,f=-0.0078) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0877 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0.0063) USER MOD Single : A 14 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.026) USER MOD Single : A 15 GLN : amide:sc= -2.87! C(o=-2.9!,f=-4.2!) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= 0.614 (180deg=0.476) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.267 K(o=0.27,f=-3.5!) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc=-0.00844 (180deg=-0.149) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.538 -5.737 -3.467 1.00 22.31 N ATOM 2 CA ASP A 1 -3.790 -4.913 -4.643 1.00 14.20 C ATOM 3 C ASP A 1 -3.203 -3.516 -4.464 1.00 63.50 C ATOM 4 O ASP A 1 -3.107 -3.011 -3.346 1.00 63.40 O ATOM 5 CB ASP A 1 -5.293 -4.817 -4.912 1.00 0.34 C ATOM 6 CG ASP A 1 -5.981 -3.817 -4.003 1.00 21.45 C ATOM 7 OD1 ASP A 1 -6.176 -4.136 -2.811 1.00 62.11 O ATOM 8 OD2 ASP A 1 -6.325 -2.717 -4.483 1.00 12.13 O ATOM 0 H1 ASP A 1 -2.772 -6.410 -3.672 1.00 22.31 H new ATOM 0 H2 ASP A 1 -3.261 -5.129 -2.670 1.00 22.31 H new ATOM 0 H3 ASP A 1 -4.401 -6.261 -3.219 1.00 22.31 H new ATOM 0 HA ASP A 1 -3.305 -5.385 -5.497 1.00 14.20 H new ATOM 0 HB2 ASP A 1 -5.456 -4.531 -5.951 1.00 0.34 H new ATOM 0 HB3 ASP A 1 -5.747 -5.799 -4.777 1.00 0.34 H new ATOM 13 N ALA A 2 -2.810 -2.899 -5.573 1.00 40.33 N ATOM 14 CA ALA A 2 -2.233 -1.561 -5.539 1.00 4.20 C ATOM 15 C ALA A 2 -2.185 -0.947 -6.934 1.00 73.32 C ATOM 16 O ALA A 2 -2.474 -1.616 -7.926 1.00 32.22 O ATOM 17 CB ALA A 2 -0.838 -1.603 -4.931 1.00 73.14 C ATOM 0 H ALA A 2 -2.881 -3.304 -6.506 1.00 40.33 H new ATOM 0 HA ALA A 2 -2.871 -0.934 -4.916 1.00 4.20 H new ATOM 0 HB1 ALA A 2 -0.419 -0.597 -4.912 1.00 73.14 H new ATOM 0 HB2 ALA A 2 -0.896 -1.991 -3.914 1.00 73.14 H new ATOM 0 HB3 ALA A 2 -0.199 -2.251 -5.531 1.00 73.14 H new ATOM 23 N GLU A 3 -1.820 0.329 -7.003 1.00 1.05 N ATOM 24 CA GLU A 3 -1.737 1.032 -8.277 1.00 61.04 C ATOM 25 C GLU A 3 -0.502 1.928 -8.326 1.00 33.55 C ATOM 26 O GLU A 3 -0.147 2.567 -7.335 1.00 45.14 O ATOM 27 CB GLU A 3 -2.997 1.869 -8.506 1.00 40.25 C ATOM 28 CG GLU A 3 -4.212 1.045 -8.898 1.00 13.43 C ATOM 29 CD GLU A 3 -5.519 1.746 -8.579 1.00 20.53 C ATOM 30 OE1 GLU A 3 -5.522 2.993 -8.510 1.00 63.44 O ATOM 31 OE2 GLU A 3 -6.538 1.047 -8.397 1.00 50.23 O ATOM 0 H GLU A 3 -1.577 0.897 -6.191 1.00 1.05 H new ATOM 0 HA GLU A 3 -1.655 0.287 -9.068 1.00 61.04 H new ATOM 0 HB2 GLU A 3 -3.224 2.425 -7.596 1.00 40.25 H new ATOM 0 HB3 GLU A 3 -2.799 2.603 -9.287 1.00 40.25 H new ATOM 0 HG2 GLU A 3 -4.171 0.829 -9.966 1.00 13.43 H new ATOM 0 HG3 GLU A 3 -4.181 0.088 -8.378 1.00 13.43 H new ATOM 38 N PHE A 4 0.148 1.968 -9.484 1.00 34.50 N ATOM 39 CA PHE A 4 1.343 2.783 -9.662 1.00 25.20 C ATOM 40 C PHE A 4 1.074 3.942 -10.618 1.00 24.44 C ATOM 41 O PHE A 4 1.998 4.497 -11.212 1.00 4.53 O ATOM 42 CB PHE A 4 2.496 1.927 -10.192 1.00 32.11 C ATOM 43 CG PHE A 4 2.101 1.026 -11.327 1.00 52.52 C ATOM 44 CD1 PHE A 4 1.622 -0.250 -11.082 1.00 20.40 C ATOM 45 CD2 PHE A 4 2.209 1.457 -12.640 1.00 31.31 C ATOM 46 CE1 PHE A 4 1.257 -1.081 -12.124 1.00 63.55 C ATOM 47 CE2 PHE A 4 1.845 0.630 -13.686 1.00 44.33 C ATOM 48 CZ PHE A 4 1.370 -0.641 -13.428 1.00 42.34 C ATOM 0 H PHE A 4 -0.133 1.445 -10.313 1.00 34.50 H new ATOM 0 HA PHE A 4 1.620 3.193 -8.691 1.00 25.20 H new ATOM 0 HB2 PHE A 4 3.302 2.582 -10.522 1.00 32.11 H new ATOM 0 HB3 PHE A 4 2.892 1.320 -9.378 1.00 32.11 H new ATOM 0 HD1 PHE A 4 1.533 -0.600 -10.064 1.00 20.40 H new ATOM 0 HD2 PHE A 4 2.581 2.449 -12.848 1.00 31.31 H new ATOM 0 HE1 PHE A 4 0.884 -2.073 -11.919 1.00 63.55 H new ATOM 0 HE2 PHE A 4 1.932 0.978 -14.705 1.00 44.33 H new ATOM 0 HZ PHE A 4 1.088 -1.289 -14.244 1.00 42.34 H new ATOM 58 N ARG A 5 -0.197 4.300 -10.761 1.00 34.43 N ATOM 59 CA ARG A 5 -0.589 5.390 -11.645 1.00 52.41 C ATOM 60 C ARG A 5 -1.863 6.066 -11.144 1.00 64.43 C ATOM 61 O ARG A 5 -2.454 5.640 -10.152 1.00 13.35 O ATOM 62 CB ARG A 5 -0.801 4.871 -13.068 1.00 64.42 C ATOM 63 CG ARG A 5 -1.875 3.801 -13.173 1.00 35.04 C ATOM 64 CD ARG A 5 -1.277 2.439 -13.491 1.00 14.53 C ATOM 65 NE ARG A 5 -1.889 1.375 -12.700 1.00 21.21 N ATOM 66 CZ ARG A 5 -3.074 0.842 -12.976 1.00 40.11 C ATOM 67 NH1 ARG A 5 -3.771 1.273 -14.018 1.00 73.44 N ATOM 68 NH2 ARG A 5 -3.564 -0.124 -12.209 1.00 43.32 N ATOM 0 H ARG A 5 -0.974 3.851 -10.276 1.00 34.43 H new ATOM 0 HA ARG A 5 0.215 6.126 -11.650 1.00 52.41 H new ATOM 0 HB2 ARG A 5 -1.069 5.707 -13.714 1.00 64.42 H new ATOM 0 HB3 ARG A 5 0.140 4.467 -13.442 1.00 64.42 H new ATOM 0 HG2 ARG A 5 -2.428 3.746 -12.235 1.00 35.04 H new ATOM 0 HG3 ARG A 5 -2.589 4.076 -13.949 1.00 35.04 H new ATOM 0 HD2 ARG A 5 -1.409 2.224 -14.551 1.00 14.53 H new ATOM 0 HD3 ARG A 5 -0.204 2.461 -13.301 1.00 14.53 H new ATOM 0 HE ARG A 5 -1.378 1.022 -11.891 1.00 21.21 H new ATOM 0 HH11 ARG A 5 -3.398 2.015 -14.610 1.00 73.44 H new ATOM 0 HH12 ARG A 5 -4.681 0.862 -14.228 1.00 73.44 H new ATOM 0 HH21 ARG A 5 -3.031 -0.458 -11.406 1.00 43.32 H new ATOM 0 HH22 ARG A 5 -4.474 -0.532 -12.422 1.00 43.32 H new ATOM 82 N HIS A 6 -2.279 7.121 -11.838 1.00 21.43 N ATOM 83 CA HIS A 6 -3.482 7.855 -11.463 1.00 73.05 C ATOM 84 C HIS A 6 -4.525 7.791 -12.575 1.00 54.21 C ATOM 85 O HIS A 6 -5.709 7.574 -12.317 1.00 34.22 O ATOM 86 CB HIS A 6 -3.140 9.312 -11.153 1.00 1.35 C ATOM 87 CG HIS A 6 -4.118 9.974 -10.231 1.00 23.21 C ATOM 88 ND1 HIS A 6 -3.734 10.761 -9.166 1.00 50.40 N ATOM 89 CD2 HIS A 6 -5.471 9.963 -10.220 1.00 72.14 C ATOM 90 CE1 HIS A 6 -4.809 11.205 -8.539 1.00 71.14 C ATOM 91 NE2 HIS A 6 -5.876 10.735 -9.160 1.00 14.14 N ATOM 0 H HIS A 6 -1.801 7.486 -12.662 1.00 21.43 H new ATOM 0 HA HIS A 6 -3.899 7.390 -10.570 1.00 73.05 H new ATOM 0 HB2 HIS A 6 -2.146 9.356 -10.708 1.00 1.35 H new ATOM 0 HB3 HIS A 6 -3.096 9.873 -12.087 1.00 1.35 H new ATOM 0 HD2 HIS A 6 -6.113 9.443 -10.916 1.00 72.14 H new ATOM 0 HE1 HIS A 6 -4.814 11.843 -7.668 1.00 71.14 H new ATOM 0 HE2 HIS A 6 -6.844 10.916 -8.895 1.00 14.14 H new ATOM 99 N ASP A 7 -4.078 7.983 -13.811 1.00 70.21 N ATOM 100 CA ASP A 7 -4.973 7.947 -14.962 1.00 64.32 C ATOM 101 C ASP A 7 -4.265 7.366 -16.182 1.00 61.24 C ATOM 102 O ASP A 7 -3.234 7.879 -16.617 1.00 22.20 O ATOM 103 CB ASP A 7 -5.489 9.351 -15.278 1.00 15.24 C ATOM 104 CG ASP A 7 -6.038 10.055 -14.052 1.00 1.11 C ATOM 105 OD1 ASP A 7 -7.161 9.715 -13.625 1.00 32.22 O ATOM 106 OD2 ASP A 7 -5.343 10.946 -13.519 1.00 74.52 O ATOM 0 H ASP A 7 -3.101 8.165 -14.042 1.00 70.21 H new ATOM 0 HA ASP A 7 -5.818 7.305 -14.714 1.00 64.32 H new ATOM 0 HB2 ASP A 7 -4.680 9.945 -15.703 1.00 15.24 H new ATOM 0 HB3 ASP A 7 -6.269 9.286 -16.036 1.00 15.24 H new ATOM 111 N SER A 8 -4.825 6.292 -16.730 1.00 14.11 N ATOM 112 CA SER A 8 -4.245 5.638 -17.897 1.00 54.21 C ATOM 113 C SER A 8 -5.308 4.862 -18.669 1.00 31.10 C ATOM 114 O SER A 8 -6.344 4.490 -18.119 1.00 2.43 O ATOM 115 CB SER A 8 -3.117 4.696 -17.472 1.00 54.02 C ATOM 116 OG SER A 8 -2.739 3.841 -18.537 1.00 32.52 O ATOM 0 H SER A 8 -5.680 5.856 -16.384 1.00 14.11 H new ATOM 0 HA SER A 8 -3.837 6.409 -18.550 1.00 54.21 H new ATOM 0 HB2 SER A 8 -2.256 5.279 -17.146 1.00 54.02 H new ATOM 0 HB3 SER A 8 -3.439 4.099 -16.619 1.00 54.02 H new ATOM 0 HG SER A 8 -2.016 3.250 -18.241 1.00 32.52 H new ATOM 122 N GLY A 9 -5.043 4.620 -19.949 1.00 44.43 N ATOM 123 CA GLY A 9 -5.985 3.890 -20.777 1.00 45.13 C ATOM 124 C GLY A 9 -6.185 4.535 -22.134 1.00 63.25 C ATOM 125 O GLY A 9 -7.205 5.179 -22.379 1.00 2.51 O ATOM 0 H GLY A 9 -4.192 4.917 -20.428 1.00 44.43 H new ATOM 0 HA2 GLY A 9 -5.629 2.869 -20.913 1.00 45.13 H new ATOM 0 HA3 GLY A 9 -6.944 3.828 -20.263 1.00 45.13 H new ATOM 129 N TYR A 10 -5.209 4.363 -23.019 1.00 23.21 N ATOM 130 CA TYR A 10 -5.280 4.936 -24.357 1.00 54.45 C ATOM 131 C TYR A 10 -4.636 4.009 -25.383 1.00 60.30 C ATOM 132 O TYR A 10 -4.000 3.018 -25.026 1.00 34.53 O ATOM 133 CB TYR A 10 -4.594 6.303 -24.387 1.00 22.11 C ATOM 134 CG TYR A 10 -5.139 7.232 -25.448 1.00 62.33 C ATOM 135 CD1 TYR A 10 -6.476 7.609 -25.449 1.00 31.03 C ATOM 136 CD2 TYR A 10 -4.317 7.731 -26.451 1.00 51.11 C ATOM 137 CE1 TYR A 10 -6.979 8.457 -26.417 1.00 21.23 C ATOM 138 CE2 TYR A 10 -4.811 8.581 -27.422 1.00 62.52 C ATOM 139 CZ TYR A 10 -6.142 8.940 -27.401 1.00 12.21 C ATOM 140 OH TYR A 10 -6.638 9.785 -28.367 1.00 51.04 O ATOM 0 H TYR A 10 -4.359 3.831 -22.833 1.00 23.21 H new ATOM 0 HA TYR A 10 -6.332 5.059 -24.615 1.00 54.45 H new ATOM 0 HB2 TYR A 10 -4.703 6.776 -23.411 1.00 22.11 H new ATOM 0 HB3 TYR A 10 -3.526 6.161 -24.555 1.00 22.11 H new ATOM 0 HD1 TYR A 10 -7.134 7.233 -24.680 1.00 31.03 H new ATOM 0 HD2 TYR A 10 -3.274 7.450 -26.472 1.00 51.11 H new ATOM 0 HE1 TYR A 10 -8.021 8.740 -26.403 1.00 21.23 H new ATOM 0 HE2 TYR A 10 -4.158 8.962 -28.193 1.00 62.52 H new ATOM 0 HH TYR A 10 -5.919 10.035 -28.984 1.00 51.04 H new ATOM 150 N GLU A 11 -4.805 4.340 -26.659 1.00 72.34 N ATOM 151 CA GLU A 11 -4.240 3.536 -27.737 1.00 53.44 C ATOM 152 C GLU A 11 -2.755 3.836 -27.919 1.00 11.34 C ATOM 153 O GLU A 11 -2.012 3.032 -28.480 1.00 63.42 O ATOM 154 CB GLU A 11 -4.989 3.800 -29.046 1.00 5.32 C ATOM 155 CG GLU A 11 -5.069 5.272 -29.415 1.00 65.00 C ATOM 156 CD GLU A 11 -5.354 5.489 -30.888 1.00 55.13 C ATOM 157 OE1 GLU A 11 -6.529 5.359 -31.291 1.00 32.52 O ATOM 158 OE2 GLU A 11 -4.402 5.790 -31.639 1.00 15.14 O ATOM 0 H GLU A 11 -5.328 5.158 -26.972 1.00 72.34 H new ATOM 0 HA GLU A 11 -4.350 2.485 -27.468 1.00 53.44 H new ATOM 0 HB2 GLU A 11 -4.496 3.258 -29.853 1.00 5.32 H new ATOM 0 HB3 GLU A 11 -5.999 3.399 -28.964 1.00 5.32 H new ATOM 0 HG2 GLU A 11 -5.850 5.749 -28.823 1.00 65.00 H new ATOM 0 HG3 GLU A 11 -4.130 5.760 -29.155 1.00 65.00 H new ATOM 165 N VAL A 12 -2.330 5.001 -27.439 1.00 62.04 N ATOM 166 CA VAL A 12 -0.934 5.408 -27.547 1.00 40.34 C ATOM 167 C VAL A 12 -0.002 4.318 -27.032 1.00 22.34 C ATOM 168 O VAL A 12 -0.008 3.991 -25.844 1.00 41.03 O ATOM 169 CB VAL A 12 -0.667 6.709 -26.766 1.00 63.43 C ATOM 170 CG1 VAL A 12 -1.116 6.565 -25.320 1.00 54.13 C ATOM 171 CG2 VAL A 12 0.806 7.081 -26.841 1.00 3.04 C ATOM 0 H VAL A 12 -2.932 5.679 -26.972 1.00 62.04 H new ATOM 0 HA VAL A 12 -0.735 5.581 -28.605 1.00 40.34 H new ATOM 0 HB VAL A 12 -1.245 7.512 -27.222 1.00 63.43 H new ATOM 0 HG11 VAL A 12 -0.920 7.493 -24.784 1.00 54.13 H new ATOM 0 HG12 VAL A 12 -2.184 6.348 -25.290 1.00 54.13 H new ATOM 0 HG13 VAL A 12 -0.567 5.750 -24.848 1.00 54.13 H new ATOM 0 HG21 VAL A 12 0.977 8.002 -26.284 1.00 3.04 H new ATOM 0 HG22 VAL A 12 1.406 6.280 -26.410 1.00 3.04 H new ATOM 0 HG23 VAL A 12 1.092 7.228 -27.883 1.00 3.04 H new ATOM 181 N HIS A 13 0.800 3.757 -27.932 1.00 13.41 N ATOM 182 CA HIS A 13 1.740 2.703 -27.568 1.00 13.23 C ATOM 183 C HIS A 13 2.998 3.292 -26.937 1.00 20.55 C ATOM 184 O HIS A 13 3.716 2.608 -26.206 1.00 45.13 O ATOM 185 CB HIS A 13 2.112 1.875 -28.798 1.00 35.11 C ATOM 186 CG HIS A 13 1.203 0.708 -29.031 1.00 33.50 C ATOM 187 ND1 HIS A 13 1.586 -0.417 -29.731 1.00 25.14 N ATOM 188 CD2 HIS A 13 -0.079 0.493 -28.651 1.00 43.41 C ATOM 189 CE1 HIS A 13 0.580 -1.272 -29.773 1.00 11.45 C ATOM 190 NE2 HIS A 13 -0.442 -0.743 -29.124 1.00 74.33 N ATOM 0 H HIS A 13 0.817 4.015 -28.919 1.00 13.41 H new ATOM 0 HA HIS A 13 1.257 2.055 -26.837 1.00 13.23 H new ATOM 0 HB2 HIS A 13 2.096 2.519 -29.678 1.00 35.11 H new ATOM 0 HB3 HIS A 13 3.134 1.513 -28.686 1.00 35.11 H new ATOM 0 HD2 HIS A 13 -0.700 1.169 -28.082 1.00 43.41 H new ATOM 0 HE1 HIS A 13 0.591 -2.238 -30.255 1.00 11.45 H new ATOM 0 HE2 HIS A 13 -1.354 -1.182 -28.995 1.00 74.33 H new ATOM 198 N HIS A 14 3.259 4.563 -27.224 1.00 23.15 N ATOM 199 CA HIS A 14 4.431 5.243 -26.684 1.00 4.10 C ATOM 200 C HIS A 14 4.417 5.222 -25.158 1.00 43.55 C ATOM 201 O HIS A 14 5.465 5.303 -24.518 1.00 42.44 O ATOM 202 CB HIS A 14 4.485 6.686 -27.186 1.00 5.44 C ATOM 203 CG HIS A 14 5.874 7.243 -27.261 1.00 20.22 C ATOM 204 ND1 HIS A 14 6.156 8.498 -27.756 1.00 51.32 N ATOM 205 CD2 HIS A 14 7.063 6.707 -26.898 1.00 41.31 C ATOM 206 CE1 HIS A 14 7.458 8.711 -27.697 1.00 25.53 C ATOM 207 NE2 HIS A 14 8.032 7.639 -27.179 1.00 51.03 N ATOM 0 H HIS A 14 2.675 5.143 -27.827 1.00 23.15 H new ATOM 0 HA HIS A 14 5.319 4.713 -27.028 1.00 4.10 H new ATOM 0 HB2 HIS A 14 4.029 6.735 -28.175 1.00 5.44 H new ATOM 0 HB3 HIS A 14 3.886 7.314 -26.527 1.00 5.44 H new ATOM 0 HD2 HIS A 14 7.220 5.729 -26.468 1.00 41.31 H new ATOM 0 HE1 HIS A 14 7.967 9.608 -28.017 1.00 25.53 H new ATOM 0 HE2 HIS A 14 9.032 7.523 -27.015 1.00 51.03 H new ATOM 215 N GLN A 15 3.224 5.114 -24.584 1.00 14.40 N ATOM 216 CA GLN A 15 3.074 5.085 -23.134 1.00 23.12 C ATOM 217 C GLN A 15 3.483 3.727 -22.572 1.00 42.30 C ATOM 218 O GLN A 15 3.538 3.537 -21.357 1.00 33.12 O ATOM 219 CB GLN A 15 1.629 5.398 -22.742 1.00 60.24 C ATOM 220 CG GLN A 15 0.723 4.177 -22.733 1.00 24.12 C ATOM 221 CD GLN A 15 -0.744 4.537 -22.861 1.00 4.45 C ATOM 222 OE1 GLN A 15 -1.149 5.657 -22.546 1.00 73.33 O ATOM 223 NE2 GLN A 15 -1.548 3.588 -23.324 1.00 15.40 N ATOM 0 H GLN A 15 2.347 5.045 -25.100 1.00 14.40 H new ATOM 0 HA GLN A 15 3.730 5.846 -22.711 1.00 23.12 H new ATOM 0 HB2 GLN A 15 1.620 5.854 -21.752 1.00 60.24 H new ATOM 0 HB3 GLN A 15 1.225 6.135 -23.436 1.00 60.24 H new ATOM 0 HG2 GLN A 15 1.003 3.515 -23.553 1.00 24.12 H new ATOM 0 HG3 GLN A 15 0.877 3.622 -21.808 1.00 24.12 H new ATOM 0 HE21 GLN A 15 -1.168 2.674 -23.573 1.00 15.40 H new ATOM 0 HE22 GLN A 15 -2.545 3.772 -23.431 1.00 15.40 H new ATOM 232 N LYS A 16 3.770 2.785 -23.464 1.00 54.32 N ATOM 233 CA LYS A 16 4.175 1.445 -23.059 1.00 34.52 C ATOM 234 C LYS A 16 5.324 1.503 -22.057 1.00 73.23 C ATOM 235 O LYS A 16 5.513 0.583 -21.260 1.00 65.15 O ATOM 236 CB LYS A 16 4.591 0.624 -24.281 1.00 71.35 C ATOM 237 CG LYS A 16 5.127 -0.755 -23.935 1.00 13.30 C ATOM 238 CD LYS A 16 4.033 -1.656 -23.386 1.00 25.10 C ATOM 239 CE LYS A 16 4.602 -2.721 -22.460 1.00 54.31 C ATOM 240 NZ LYS A 16 5.520 -3.647 -23.178 1.00 24.02 N ATOM 0 H LYS A 16 3.729 2.926 -24.473 1.00 54.32 H new ATOM 0 HA LYS A 16 3.322 0.965 -22.580 1.00 34.52 H new ATOM 0 HB2 LYS A 16 3.733 0.515 -24.944 1.00 71.35 H new ATOM 0 HB3 LYS A 16 5.353 1.172 -24.834 1.00 71.35 H new ATOM 0 HG2 LYS A 16 5.563 -1.211 -24.824 1.00 13.30 H new ATOM 0 HG3 LYS A 16 5.926 -0.662 -23.200 1.00 13.30 H new ATOM 0 HD2 LYS A 16 3.302 -1.055 -22.845 1.00 25.10 H new ATOM 0 HD3 LYS A 16 3.505 -2.134 -24.211 1.00 25.10 H new ATOM 0 HE2 LYS A 16 5.138 -2.241 -21.641 1.00 54.31 H new ATOM 0 HE3 LYS A 16 3.785 -3.291 -22.017 1.00 54.31 H new ATOM 0 HZ1 LYS A 16 6.124 -4.139 -22.490 1.00 24.02 H new ATOM 0 HZ2 LYS A 16 4.962 -4.345 -23.711 1.00 24.02 H new ATOM 0 HZ3 LYS A 16 6.115 -3.105 -23.836 1.00 24.02 H new ATOM 254 N LEU A 17 6.087 2.589 -22.102 1.00 14.41 N ATOM 255 CA LEU A 17 7.217 2.768 -21.197 1.00 13.41 C ATOM 256 C LEU A 17 6.768 2.682 -19.742 1.00 31.33 C ATOM 257 O LEU A 17 7.574 2.427 -18.847 1.00 32.34 O ATOM 258 CB LEU A 17 7.893 4.116 -21.454 1.00 62.05 C ATOM 259 CG LEU A 17 8.678 4.708 -20.283 1.00 71.11 C ATOM 260 CD1 LEU A 17 9.851 5.533 -20.789 1.00 60.21 C ATOM 261 CD2 LEU A 17 7.768 5.554 -19.405 1.00 11.12 C ATOM 0 H LEU A 17 5.944 3.359 -22.755 1.00 14.41 H new ATOM 0 HA LEU A 17 7.932 1.967 -21.386 1.00 13.41 H new ATOM 0 HB2 LEU A 17 8.571 4.004 -22.300 1.00 62.05 H new ATOM 0 HB3 LEU A 17 7.128 4.833 -21.751 1.00 62.05 H new ATOM 0 HG LEU A 17 9.070 3.888 -19.682 1.00 71.11 H new ATOM 0 HD11 LEU A 17 10.398 5.946 -19.941 1.00 60.21 H new ATOM 0 HD12 LEU A 17 10.516 4.899 -21.375 1.00 60.21 H new ATOM 0 HD13 LEU A 17 9.481 6.346 -21.414 1.00 60.21 H new ATOM 0 HD21 LEU A 17 8.343 5.967 -18.577 1.00 11.12 H new ATOM 0 HD22 LEU A 17 7.346 6.367 -19.995 1.00 11.12 H new ATOM 0 HD23 LEU A 17 6.962 4.934 -19.013 1.00 11.12 H new ATOM 273 N VAL A 18 5.476 2.894 -19.513 1.00 32.35 N ATOM 274 CA VAL A 18 4.919 2.836 -18.166 1.00 55.24 C ATOM 275 C VAL A 18 5.224 1.499 -17.502 1.00 21.42 C ATOM 276 O VAL A 18 5.186 1.379 -16.277 1.00 70.31 O ATOM 277 CB VAL A 18 3.394 3.054 -18.180 1.00 72.44 C ATOM 278 CG1 VAL A 18 2.712 2.002 -19.042 1.00 61.31 C ATOM 279 CG2 VAL A 18 2.840 3.035 -16.764 1.00 23.44 C ATOM 0 H VAL A 18 4.795 3.107 -20.242 1.00 32.35 H new ATOM 0 HA VAL A 18 5.388 3.637 -17.595 1.00 55.24 H new ATOM 0 HB VAL A 18 3.189 4.033 -18.613 1.00 72.44 H new ATOM 0 HG11 VAL A 18 1.635 2.172 -19.040 1.00 61.31 H new ATOM 0 HG12 VAL A 18 3.088 2.069 -20.063 1.00 61.31 H new ATOM 0 HG13 VAL A 18 2.924 1.011 -18.642 1.00 61.31 H new ATOM 0 HG21 VAL A 18 1.762 3.191 -16.793 1.00 23.44 H new ATOM 0 HG22 VAL A 18 3.055 2.072 -16.302 1.00 23.44 H new ATOM 0 HG23 VAL A 18 3.305 3.829 -16.180 1.00 23.44 H new ATOM 289 N PHE A 19 5.528 0.495 -18.318 1.00 31.44 N ATOM 290 CA PHE A 19 5.840 -0.836 -17.809 1.00 70.00 C ATOM 291 C PHE A 19 6.881 -0.762 -16.695 1.00 74.44 C ATOM 292 O PHE A 19 6.897 -1.596 -15.790 1.00 22.23 O ATOM 293 CB PHE A 19 6.350 -1.731 -18.940 1.00 72.05 C ATOM 294 CG PHE A 19 7.806 -1.533 -19.252 1.00 53.51 C ATOM 295 CD1 PHE A 19 8.238 -0.392 -19.909 1.00 11.43 C ATOM 296 CD2 PHE A 19 8.742 -2.487 -18.889 1.00 32.31 C ATOM 297 CE1 PHE A 19 9.577 -0.206 -20.197 1.00 10.43 C ATOM 298 CE2 PHE A 19 10.082 -2.307 -19.174 1.00 1.42 C ATOM 299 CZ PHE A 19 10.500 -1.165 -19.830 1.00 21.15 C ATOM 0 H PHE A 19 5.565 0.577 -19.334 1.00 31.44 H new ATOM 0 HA PHE A 19 4.925 -1.265 -17.400 1.00 70.00 H new ATOM 0 HB2 PHE A 19 6.183 -2.774 -18.670 1.00 72.05 H new ATOM 0 HB3 PHE A 19 5.764 -1.536 -19.839 1.00 72.05 H new ATOM 0 HD1 PHE A 19 7.520 0.361 -20.199 1.00 11.43 H new ATOM 0 HD2 PHE A 19 8.421 -3.382 -18.377 1.00 32.31 H new ATOM 0 HE1 PHE A 19 9.901 0.688 -20.708 1.00 10.43 H new ATOM 0 HE2 PHE A 19 10.802 -3.058 -18.884 1.00 1.42 H new ATOM 0 HZ PHE A 19 11.547 -1.023 -20.055 1.00 21.15 H new ATOM 309 N PHE A 20 7.748 0.241 -16.770 1.00 43.42 N ATOM 310 CA PHE A 20 8.794 0.424 -15.770 1.00 52.22 C ATOM 311 C PHE A 20 8.207 0.412 -14.362 1.00 24.44 C ATOM 312 O PHE A 20 8.871 0.013 -13.405 1.00 71.41 O ATOM 313 CB PHE A 20 9.537 1.739 -16.013 1.00 44.15 C ATOM 314 CG PHE A 20 8.869 2.930 -15.388 1.00 4.10 C ATOM 315 CD1 PHE A 20 7.629 3.358 -15.833 1.00 42.51 C ATOM 316 CD2 PHE A 20 9.481 3.621 -14.355 1.00 24.14 C ATOM 317 CE1 PHE A 20 7.013 4.455 -15.260 1.00 32.43 C ATOM 318 CE2 PHE A 20 8.870 4.718 -13.777 1.00 33.40 C ATOM 319 CZ PHE A 20 7.633 5.134 -14.230 1.00 2.24 C ATOM 0 H PHE A 20 7.748 0.940 -17.513 1.00 43.42 H new ATOM 0 HA PHE A 20 9.497 -0.404 -15.860 1.00 52.22 H new ATOM 0 HB2 PHE A 20 10.550 1.653 -15.620 1.00 44.15 H new ATOM 0 HB3 PHE A 20 9.625 1.904 -17.087 1.00 44.15 H new ATOM 0 HD1 PHE A 20 7.138 2.829 -16.636 1.00 42.51 H new ATOM 0 HD2 PHE A 20 10.448 3.299 -13.997 1.00 24.14 H new ATOM 0 HE1 PHE A 20 6.047 4.781 -15.618 1.00 32.43 H new ATOM 0 HE2 PHE A 20 9.359 5.249 -12.973 1.00 33.40 H new ATOM 0 HZ PHE A 20 7.152 5.989 -13.779 1.00 2.24 H new ATOM 329 N ALA A 21 6.959 0.852 -14.243 1.00 21.01 N ATOM 330 CA ALA A 21 6.282 0.890 -12.953 1.00 10.43 C ATOM 331 C ALA A 21 5.462 -0.375 -12.725 1.00 61.10 C ATOM 332 O ALA A 21 5.200 -0.759 -11.586 1.00 5.24 O ATOM 333 CB ALA A 21 5.393 2.122 -12.860 1.00 32.53 C ATOM 0 H ALA A 21 6.396 1.187 -15.025 1.00 21.01 H new ATOM 0 HA ALA A 21 7.042 0.944 -12.173 1.00 10.43 H new ATOM 0 HB1 ALA A 21 4.893 2.138 -11.891 1.00 32.53 H new ATOM 0 HB2 ALA A 21 6.002 3.019 -12.969 1.00 32.53 H new ATOM 0 HB3 ALA A 21 4.646 2.092 -13.653 1.00 32.53 H new ATOM 339 N GLU A 22 5.059 -1.018 -13.817 1.00 24.24 N ATOM 340 CA GLU A 22 4.268 -2.240 -13.734 1.00 54.12 C ATOM 341 C GLU A 22 5.154 -3.443 -13.424 1.00 12.35 C ATOM 342 O GLU A 22 4.670 -4.488 -12.988 1.00 1.31 O ATOM 343 CB GLU A 22 3.512 -2.474 -15.044 1.00 42.11 C ATOM 344 CG GLU A 22 2.358 -3.454 -14.915 1.00 4.14 C ATOM 345 CD GLU A 22 1.457 -3.459 -16.134 1.00 45.23 C ATOM 346 OE1 GLU A 22 1.986 -3.567 -17.261 1.00 12.11 O ATOM 347 OE2 GLU A 22 0.225 -3.354 -15.963 1.00 21.42 O ATOM 0 H GLU A 22 5.267 -0.713 -14.768 1.00 24.24 H new ATOM 0 HA GLU A 22 3.549 -2.122 -12.923 1.00 54.12 H new ATOM 0 HB2 GLU A 22 3.129 -1.521 -15.408 1.00 42.11 H new ATOM 0 HB3 GLU A 22 4.210 -2.844 -15.795 1.00 42.11 H new ATOM 0 HG2 GLU A 22 2.754 -4.457 -14.757 1.00 4.14 H new ATOM 0 HG3 GLU A 22 1.769 -3.201 -14.034 1.00 4.14 H new ATOM 354 N ASP A 23 6.453 -3.287 -13.651 1.00 62.04 N ATOM 355 CA ASP A 23 7.408 -4.359 -13.396 1.00 22.22 C ATOM 356 C ASP A 23 7.937 -4.287 -11.967 1.00 3.51 C ATOM 357 O ASP A 23 9.145 -4.354 -11.737 1.00 12.04 O ATOM 358 CB ASP A 23 8.570 -4.283 -14.388 1.00 20.34 C ATOM 359 CG ASP A 23 9.072 -5.654 -14.798 1.00 15.12 C ATOM 360 OD1 ASP A 23 8.319 -6.381 -15.478 1.00 73.52 O ATOM 361 OD2 ASP A 23 10.217 -6.000 -14.438 1.00 15.53 O ATOM 0 H ASP A 23 6.869 -2.428 -14.011 1.00 62.04 H new ATOM 0 HA ASP A 23 6.892 -5.310 -13.526 1.00 22.22 H new ATOM 0 HB2 ASP A 23 8.251 -3.736 -15.275 1.00 20.34 H new ATOM 0 HB3 ASP A 23 9.388 -3.718 -13.942 1.00 20.34 H new ATOM 366 N VAL A 24 7.025 -4.147 -11.010 1.00 23.42 N ATOM 367 CA VAL A 24 7.400 -4.065 -9.603 1.00 73.41 C ATOM 368 C VAL A 24 7.697 -5.447 -9.032 1.00 34.40 C ATOM 369 O VAL A 24 8.492 -5.590 -8.105 1.00 4.43 O ATOM 370 CB VAL A 24 6.290 -3.403 -8.765 1.00 23.03 C ATOM 371 CG1 VAL A 24 6.161 -1.929 -9.119 1.00 22.34 C ATOM 372 CG2 VAL A 24 4.967 -4.126 -8.966 1.00 62.13 C ATOM 0 H VAL A 24 6.022 -4.088 -11.183 1.00 23.42 H new ATOM 0 HA VAL A 24 8.300 -3.452 -9.550 1.00 73.41 H new ATOM 0 HB VAL A 24 6.561 -3.477 -7.712 1.00 23.03 H new ATOM 0 HG11 VAL A 24 5.372 -1.478 -8.517 1.00 22.34 H new ATOM 0 HG12 VAL A 24 7.105 -1.423 -8.918 1.00 22.34 H new ATOM 0 HG13 VAL A 24 5.913 -1.829 -10.176 1.00 22.34 H new ATOM 0 HG21 VAL A 24 4.195 -3.645 -8.366 1.00 62.13 H new ATOM 0 HG22 VAL A 24 4.687 -4.086 -10.019 1.00 62.13 H new ATOM 0 HG23 VAL A 24 5.070 -5.166 -8.657 1.00 62.13 H new ATOM 382 N GLY A 25 7.051 -6.465 -9.593 1.00 74.13 N ATOM 383 CA GLY A 25 7.259 -7.824 -9.127 1.00 40.42 C ATOM 384 C GLY A 25 8.386 -8.522 -9.862 1.00 21.12 C ATOM 385 O GLY A 25 8.658 -8.222 -11.024 1.00 61.33 O ATOM 0 H GLY A 25 6.387 -6.373 -10.362 1.00 74.13 H new ATOM 0 HA2 GLY A 25 7.480 -7.809 -8.060 1.00 40.42 H new ATOM 0 HA3 GLY A 25 6.338 -8.394 -9.254 1.00 40.42 H new ATOM 389 N SER A 26 9.045 -9.455 -9.182 1.00 31.11 N ATOM 390 CA SER A 26 10.153 -10.194 -9.775 1.00 72.44 C ATOM 391 C SER A 26 9.715 -11.599 -10.179 1.00 35.04 C ATOM 392 O SER A 26 9.282 -12.390 -9.342 1.00 30.13 O ATOM 393 CB SER A 26 11.324 -10.275 -8.794 1.00 74.20 C ATOM 394 OG SER A 26 11.857 -8.989 -8.530 1.00 21.35 O ATOM 0 H SER A 26 8.831 -9.717 -8.220 1.00 31.11 H new ATOM 0 HA SER A 26 10.475 -9.661 -10.670 1.00 72.44 H new ATOM 0 HB2 SER A 26 10.991 -10.733 -7.862 1.00 74.20 H new ATOM 0 HB3 SER A 26 12.103 -10.918 -9.204 1.00 74.20 H new ATOM 0 HG SER A 26 12.603 -9.067 -7.899 1.00 21.35 H new ATOM 400 N ASN A 27 9.830 -11.901 -11.468 1.00 1.12 N ATOM 401 CA ASN A 27 9.446 -13.210 -11.984 1.00 15.32 C ATOM 402 C ASN A 27 10.531 -14.245 -11.705 1.00 1.20 C ATOM 403 O ASN A 27 11.717 -13.918 -11.650 1.00 70.24 O ATOM 404 CB ASN A 27 9.176 -13.129 -13.488 1.00 23.02 C ATOM 405 CG ASN A 27 10.419 -12.768 -14.279 1.00 54.20 C ATOM 406 OD1 ASN A 27 11.074 -11.763 -14.003 1.00 12.15 O ATOM 407 ND2 ASN A 27 10.748 -13.588 -15.270 1.00 20.32 N ATOM 0 H ASN A 27 10.186 -11.257 -12.174 1.00 1.12 H new ATOM 0 HA ASN A 27 8.534 -13.521 -11.474 1.00 15.32 H new ATOM 0 HB2 ASN A 27 8.791 -14.087 -13.838 1.00 23.02 H new ATOM 0 HB3 ASN A 27 8.400 -12.386 -13.676 1.00 23.02 H new ATOM 0 HD21 ASN A 27 11.573 -13.396 -15.838 1.00 20.32 H new ATOM 0 HD22 ASN A 27 10.176 -14.410 -15.463 1.00 20.32 H new ATOM 414 N LYS A 28 10.118 -15.495 -11.530 1.00 35.24 N ATOM 415 CA LYS A 28 11.053 -16.580 -11.258 1.00 61.14 C ATOM 416 C LYS A 28 11.022 -17.618 -12.376 1.00 13.21 C ATOM 417 O LYS A 28 11.938 -17.692 -13.193 1.00 40.24 O ATOM 418 CB LYS A 28 10.721 -17.245 -9.921 1.00 33.32 C ATOM 419 CG LYS A 28 11.407 -16.596 -8.731 1.00 61.25 C ATOM 420 CD LYS A 28 11.002 -17.257 -7.425 1.00 33.03 C ATOM 421 CE LYS A 28 9.591 -16.863 -7.015 1.00 73.43 C ATOM 422 NZ LYS A 28 9.518 -15.444 -6.571 1.00 54.01 N ATOM 0 H LYS A 28 9.140 -15.782 -11.572 1.00 35.24 H new ATOM 0 HA LYS A 28 12.056 -16.157 -11.206 1.00 61.14 H new ATOM 0 HB2 LYS A 28 9.642 -17.215 -9.768 1.00 33.32 H new ATOM 0 HB3 LYS A 28 11.008 -18.296 -9.966 1.00 33.32 H new ATOM 0 HG2 LYS A 28 12.488 -16.662 -8.853 1.00 61.25 H new ATOM 0 HG3 LYS A 28 11.154 -15.536 -8.697 1.00 61.25 H new ATOM 0 HD2 LYS A 28 11.062 -18.340 -7.530 1.00 33.03 H new ATOM 0 HD3 LYS A 28 11.703 -16.973 -6.640 1.00 33.03 H new ATOM 0 HE2 LYS A 28 8.913 -17.016 -7.855 1.00 73.43 H new ATOM 0 HE3 LYS A 28 9.252 -17.514 -6.209 1.00 73.43 H new ATOM 0 HZ1 LYS A 28 8.608 -15.275 -6.097 1.00 54.01 H new ATOM 0 HZ2 LYS A 28 10.295 -15.247 -5.908 1.00 54.01 H new ATOM 0 HZ3 LYS A 28 9.600 -14.817 -7.397 1.00 54.01 H new ATOM 436 N GLY A 29 9.960 -18.417 -12.406 1.00 34.34 N ATOM 437 CA GLY A 29 9.829 -19.439 -13.428 1.00 15.01 C ATOM 438 C GLY A 29 8.694 -19.153 -14.391 1.00 53.12 C ATOM 439 O GLY A 29 7.524 -19.186 -14.010 1.00 41.52 O ATOM 0 H GLY A 29 9.188 -18.375 -11.741 1.00 34.34 H new ATOM 0 HA2 GLY A 29 10.763 -19.514 -13.984 1.00 15.01 H new ATOM 0 HA3 GLY A 29 9.663 -20.405 -12.952 1.00 15.01 H new ATOM 443 N ALA A 30 9.039 -18.870 -15.643 1.00 23.20 N ATOM 444 CA ALA A 30 8.041 -18.577 -16.664 1.00 33.44 C ATOM 445 C ALA A 30 7.975 -19.692 -17.703 1.00 14.35 C ATOM 446 O ALA A 30 7.881 -19.430 -18.902 1.00 44.41 O ATOM 447 CB ALA A 30 8.346 -17.246 -17.334 1.00 15.24 C ATOM 0 H ALA A 30 10.003 -18.838 -15.975 1.00 23.20 H new ATOM 0 HA ALA A 30 7.068 -18.511 -16.177 1.00 33.44 H new ATOM 0 HB1 ALA A 30 7.592 -17.040 -18.094 1.00 15.24 H new ATOM 0 HB2 ALA A 30 8.335 -16.452 -16.587 1.00 15.24 H new ATOM 0 HB3 ALA A 30 9.330 -17.291 -17.801 1.00 15.24 H new ATOM 453 N ILE A 31 8.024 -20.934 -17.235 1.00 30.25 N ATOM 454 CA ILE A 31 7.969 -22.088 -18.124 1.00 2.30 C ATOM 455 C ILE A 31 6.569 -22.272 -18.700 1.00 44.43 C ATOM 456 O ILE A 31 6.401 -22.847 -19.776 1.00 11.30 O ATOM 457 CB ILE A 31 8.387 -23.380 -17.397 1.00 14.42 C ATOM 458 CG1 ILE A 31 7.532 -23.584 -16.144 1.00 63.41 C ATOM 459 CG2 ILE A 31 9.864 -23.330 -17.035 1.00 75.32 C ATOM 460 CD1 ILE A 31 7.629 -24.980 -15.568 1.00 4.41 C ATOM 0 H ILE A 31 8.102 -21.167 -16.245 1.00 30.25 H new ATOM 0 HA ILE A 31 8.671 -21.895 -18.935 1.00 2.30 H new ATOM 0 HB ILE A 31 8.226 -24.225 -18.066 1.00 14.42 H new ATOM 0 HG12 ILE A 31 7.837 -22.864 -15.384 1.00 63.41 H new ATOM 0 HG13 ILE A 31 6.491 -23.371 -16.386 1.00 63.41 H new ATOM 0 HG21 ILE A 31 10.144 -24.250 -16.522 1.00 75.32 H new ATOM 0 HG22 ILE A 31 10.458 -23.226 -17.943 1.00 75.32 H new ATOM 0 HG23 ILE A 31 10.050 -22.478 -16.380 1.00 75.32 H new ATOM 0 HD11 ILE A 31 6.998 -25.053 -14.682 1.00 4.41 H new ATOM 0 HD12 ILE A 31 7.296 -25.704 -16.311 1.00 4.41 H new ATOM 0 HD13 ILE A 31 8.663 -25.190 -15.295 1.00 4.41 H new ATOM 472 N ILE A 32 5.569 -21.778 -17.979 1.00 10.14 N ATOM 473 CA ILE A 32 4.184 -21.885 -18.420 1.00 31.22 C ATOM 474 C ILE A 32 3.894 -20.917 -19.561 1.00 40.43 C ATOM 475 O ILE A 32 3.022 -21.164 -20.393 1.00 64.34 O ATOM 476 CB ILE A 32 3.202 -21.609 -17.266 1.00 24.25 C ATOM 477 CG1 ILE A 32 3.460 -22.574 -16.106 1.00 44.41 C ATOM 478 CG2 ILE A 32 1.766 -21.729 -17.752 1.00 32.13 C ATOM 479 CD1 ILE A 32 3.284 -24.029 -16.480 1.00 5.20 C ATOM 0 H ILE A 32 5.692 -21.300 -17.087 1.00 10.14 H new ATOM 0 HA ILE A 32 4.043 -22.908 -18.769 1.00 31.22 H new ATOM 0 HB ILE A 32 3.360 -20.591 -16.910 1.00 24.25 H new ATOM 0 HG12 ILE A 32 4.474 -22.422 -15.737 1.00 44.41 H new ATOM 0 HG13 ILE A 32 2.783 -22.333 -15.286 1.00 44.41 H new ATOM 0 HG21 ILE A 32 1.084 -21.531 -16.925 1.00 32.13 H new ATOM 0 HG22 ILE A 32 1.590 -21.006 -18.548 1.00 32.13 H new ATOM 0 HG23 ILE A 32 1.593 -22.736 -18.132 1.00 32.13 H new ATOM 0 HD11 ILE A 32 3.483 -24.655 -15.610 1.00 5.20 H new ATOM 0 HD12 ILE A 32 2.262 -24.196 -16.821 1.00 5.20 H new ATOM 0 HD13 ILE A 32 3.980 -24.286 -17.278 1.00 5.20 H new ATOM 491 N GLY A 33 4.633 -19.812 -19.595 1.00 41.31 N ATOM 492 CA GLY A 33 4.442 -18.823 -20.640 1.00 14.22 C ATOM 493 C GLY A 33 5.597 -18.784 -21.620 1.00 72.45 C ATOM 494 O GLY A 33 6.747 -19.017 -21.246 1.00 70.01 O ATOM 0 H GLY A 33 5.361 -19.584 -18.917 1.00 41.31 H new ATOM 0 HA2 GLY A 33 3.520 -19.042 -21.179 1.00 14.22 H new ATOM 0 HA3 GLY A 33 4.321 -17.839 -20.187 1.00 14.22 H new ATOM 498 N LEU A 34 5.292 -18.492 -22.880 1.00 11.31 N ATOM 499 CA LEU A 34 6.314 -18.425 -23.919 1.00 32.21 C ATOM 500 C LEU A 34 7.098 -17.120 -23.829 1.00 13.12 C ATOM 501 O LEU A 34 8.319 -17.106 -23.982 1.00 33.11 O ATOM 502 CB LEU A 34 5.672 -18.554 -25.302 1.00 4.14 C ATOM 503 CG LEU A 34 6.637 -18.602 -26.487 1.00 71.21 C ATOM 504 CD1 LEU A 34 7.611 -19.760 -26.336 1.00 4.14 C ATOM 505 CD2 LEU A 34 5.869 -18.717 -27.796 1.00 35.15 C ATOM 0 H LEU A 34 4.345 -18.298 -23.207 1.00 11.31 H new ATOM 0 HA LEU A 34 7.006 -19.253 -23.768 1.00 32.21 H new ATOM 0 HB2 LEU A 34 5.065 -19.459 -25.316 1.00 4.14 H new ATOM 0 HB3 LEU A 34 4.993 -17.713 -25.445 1.00 4.14 H new ATOM 0 HG LEU A 34 7.208 -17.674 -26.503 1.00 71.21 H new ATOM 0 HD11 LEU A 34 8.290 -19.778 -27.189 1.00 4.14 H new ATOM 0 HD12 LEU A 34 8.185 -19.635 -25.418 1.00 4.14 H new ATOM 0 HD13 LEU A 34 7.057 -20.698 -26.293 1.00 4.14 H new ATOM 0 HD21 LEU A 34 6.572 -18.750 -28.629 1.00 35.15 H new ATOM 0 HD22 LEU A 34 5.272 -19.629 -27.789 1.00 35.15 H new ATOM 0 HD23 LEU A 34 5.212 -17.855 -27.909 1.00 35.15 H new ATOM 517 N MET A 35 6.387 -16.025 -23.577 1.00 64.24 N ATOM 518 CA MET A 35 7.018 -14.715 -23.463 1.00 73.14 C ATOM 519 C MET A 35 6.297 -13.853 -22.432 1.00 53.21 C ATOM 520 O MET A 35 5.151 -14.125 -22.072 1.00 63.23 O ATOM 521 CB MET A 35 7.025 -14.009 -24.820 1.00 53.15 C ATOM 522 CG MET A 35 7.981 -14.631 -25.825 1.00 22.54 C ATOM 523 SD MET A 35 8.634 -13.430 -27.000 1.00 11.45 S ATOM 524 CE MET A 35 9.931 -14.388 -27.779 1.00 0.22 C ATOM 0 H MET A 35 5.375 -16.019 -23.448 1.00 64.24 H new ATOM 0 HA MET A 35 8.046 -14.862 -23.133 1.00 73.14 H new ATOM 0 HB2 MET A 35 6.016 -14.024 -25.233 1.00 53.15 H new ATOM 0 HB3 MET A 35 7.294 -12.963 -24.674 1.00 53.15 H new ATOM 0 HG2 MET A 35 8.809 -15.098 -25.292 1.00 22.54 H new ATOM 0 HG3 MET A 35 7.465 -15.422 -26.369 1.00 22.54 H new ATOM 0 HE1 MET A 35 10.430 -13.779 -28.533 1.00 0.22 H new ATOM 0 HE2 MET A 35 10.655 -14.699 -27.026 1.00 0.22 H new ATOM 0 HE3 MET A 35 9.498 -15.269 -28.252 1.00 0.22 H new ATOM 534 N VAL A 36 6.975 -12.812 -21.960 1.00 12.34 N ATOM 535 CA VAL A 36 6.398 -11.909 -20.970 1.00 64.22 C ATOM 536 C VAL A 36 5.768 -10.692 -21.638 1.00 32.32 C ATOM 537 O VAL A 36 6.314 -10.143 -22.594 1.00 35.11 O ATOM 538 CB VAL A 36 7.458 -11.434 -19.959 1.00 24.44 C ATOM 539 CG1 VAL A 36 6.809 -10.635 -18.840 1.00 14.42 C ATOM 540 CG2 VAL A 36 8.229 -12.620 -19.399 1.00 62.51 C ATOM 0 H VAL A 36 7.924 -12.573 -22.247 1.00 12.34 H new ATOM 0 HA VAL A 36 5.627 -12.470 -20.441 1.00 64.22 H new ATOM 0 HB VAL A 36 8.162 -10.783 -20.477 1.00 24.44 H new ATOM 0 HG11 VAL A 36 7.574 -10.308 -18.136 1.00 14.42 H new ATOM 0 HG12 VAL A 36 6.306 -9.764 -19.260 1.00 14.42 H new ATOM 0 HG13 VAL A 36 6.081 -11.260 -18.322 1.00 14.42 H new ATOM 0 HG21 VAL A 36 8.974 -12.266 -18.686 1.00 62.51 H new ATOM 0 HG22 VAL A 36 7.539 -13.298 -18.896 1.00 62.51 H new ATOM 0 HG23 VAL A 36 8.727 -13.147 -20.213 1.00 62.51 H new ATOM 550 N GLY A 37 4.614 -10.275 -21.126 1.00 55.13 N ATOM 551 CA GLY A 37 3.927 -9.125 -21.685 1.00 41.11 C ATOM 552 C GLY A 37 4.761 -7.861 -21.614 1.00 31.00 C ATOM 553 O GLY A 37 4.658 -6.991 -22.478 1.00 34.30 O ATOM 0 H GLY A 37 4.143 -10.713 -20.334 1.00 55.13 H new ATOM 0 HA2 GLY A 37 3.670 -9.329 -22.724 1.00 41.11 H new ATOM 0 HA3 GLY A 37 2.990 -8.969 -21.150 1.00 41.11 H new ATOM 557 N GLY A 38 5.590 -7.758 -20.579 1.00 52.14 N ATOM 558 CA GLY A 38 6.431 -6.587 -20.417 1.00 2.31 C ATOM 559 C GLY A 38 7.341 -6.357 -21.607 1.00 52.44 C ATOM 560 O GLY A 38 7.629 -5.215 -21.966 1.00 43.21 O ATOM 0 H GLY A 38 5.694 -8.464 -19.851 1.00 52.14 H new ATOM 0 HA2 GLY A 38 5.802 -5.709 -20.270 1.00 2.31 H new ATOM 0 HA3 GLY A 38 7.036 -6.700 -19.517 1.00 2.31 H new ATOM 564 N VAL A 39 7.796 -7.444 -22.222 1.00 31.25 N ATOM 565 CA VAL A 39 8.679 -7.356 -23.378 1.00 51.14 C ATOM 566 C VAL A 39 7.881 -7.213 -24.669 1.00 74.14 C ATOM 567 O VAL A 39 8.361 -6.643 -25.649 1.00 71.22 O ATOM 568 CB VAL A 39 9.590 -8.593 -23.485 1.00 74.41 C ATOM 569 CG1 VAL A 39 10.592 -8.423 -24.616 1.00 43.20 C ATOM 570 CG2 VAL A 39 10.301 -8.846 -22.164 1.00 70.34 C ATOM 0 H VAL A 39 7.567 -8.397 -21.938 1.00 31.25 H new ATOM 0 HA VAL A 39 9.298 -6.470 -23.236 1.00 51.14 H new ATOM 0 HB VAL A 39 8.970 -9.461 -23.710 1.00 74.41 H new ATOM 0 HG11 VAL A 39 11.227 -9.307 -24.676 1.00 43.20 H new ATOM 0 HG12 VAL A 39 10.059 -8.295 -25.558 1.00 43.20 H new ATOM 0 HG13 VAL A 39 11.210 -7.545 -24.426 1.00 43.20 H new ATOM 0 HG21 VAL A 39 10.941 -9.724 -22.257 1.00 70.34 H new ATOM 0 HG22 VAL A 39 10.910 -7.979 -21.907 1.00 70.34 H new ATOM 0 HG23 VAL A 39 9.563 -9.017 -21.380 1.00 70.34 H new ATOM 580 N VAL A 40 6.658 -7.734 -24.663 1.00 72.34 N ATOM 581 CA VAL A 40 5.791 -7.664 -25.834 1.00 11.24 C ATOM 582 C VAL A 40 4.368 -7.284 -25.441 1.00 54.10 C ATOM 583 O VAL A 40 3.692 -8.023 -24.726 1.00 75.41 O ATOM 584 CB VAL A 40 5.762 -9.004 -26.592 1.00 42.13 C ATOM 585 CG1 VAL A 40 4.879 -8.900 -27.827 1.00 4.03 C ATOM 586 CG2 VAL A 40 7.172 -9.432 -26.970 1.00 22.33 C ATOM 0 H VAL A 40 6.245 -8.209 -23.860 1.00 72.34 H new ATOM 0 HA VAL A 40 6.203 -6.895 -26.487 1.00 11.24 H new ATOM 0 HB VAL A 40 5.339 -9.764 -25.935 1.00 42.13 H new ATOM 0 HG11 VAL A 40 4.871 -9.856 -28.350 1.00 4.03 H new ATOM 0 HG12 VAL A 40 3.863 -8.641 -27.527 1.00 4.03 H new ATOM 0 HG13 VAL A 40 5.270 -8.128 -28.490 1.00 4.03 H new ATOM 0 HG21 VAL A 40 7.133 -10.381 -27.505 1.00 22.33 H new ATOM 0 HG22 VAL A 40 7.623 -8.673 -27.609 1.00 22.33 H new ATOM 0 HG23 VAL A 40 7.771 -9.549 -26.067 1.00 22.33 H new TER 596 VAL A 40