USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 317 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 13 HIS : no HE2:sc= 0.134 K(o=0.13,f=-1.2) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -131:sc= 0.0845 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.618 K(o=-0.62,f=-0.11) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.708 K(o=-0.71,f=-2.1) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.482 K(o=0.48,f=-1.9) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0601) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.986 -1.661 24.609 1.00 0.00 N ATOM 2 CA ASP A 1 -11.628 -1.609 23.280 1.00 0.00 C ATOM 3 C ASP A 1 -12.445 -0.311 23.143 1.00 0.00 C ATOM 4 O ASP A 1 -12.153 0.666 23.828 1.00 0.00 O ATOM 5 CB ASP A 1 -12.447 -2.893 23.017 1.00 0.00 C ATOM 6 CG ASP A 1 -11.559 -4.091 22.710 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.943 -4.636 23.614 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.494 -4.468 21.400 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.979 -1.896 24.499 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.077 -0.736 25.075 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.450 -2.388 25.190 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.867 -1.581 22.500 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.063 -3.114 23.889 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.126 -2.723 22.182 1.00 0.00 H new ATOM 16 N ALA A 2 -13.451 -0.285 22.261 1.00 0.00 N ATOM 17 CA ALA A 2 -14.405 0.805 22.072 1.00 0.00 C ATOM 18 C ALA A 2 -13.786 1.971 21.304 1.00 0.00 C ATOM 19 O ALA A 2 -14.215 2.272 20.194 1.00 0.00 O ATOM 20 CB ALA A 2 -15.050 1.250 23.394 1.00 0.00 C ATOM 0 H ALA A 2 -13.627 -1.066 21.629 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.215 0.416 21.455 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.751 2.062 23.202 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.582 0.410 23.840 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.275 1.594 24.079 1.00 0.00 H new ATOM 26 N GLU A 3 -12.768 2.608 21.880 1.00 0.00 N ATOM 27 CA GLU A 3 -12.036 3.713 21.280 1.00 0.00 C ATOM 28 C GLU A 3 -10.689 3.151 20.838 1.00 0.00 C ATOM 29 O GLU A 3 -10.271 2.105 21.333 1.00 0.00 O ATOM 30 CB GLU A 3 -11.921 4.840 22.325 1.00 0.00 C ATOM 31 CG GLU A 3 -11.629 6.242 21.760 1.00 0.00 C ATOM 32 CD GLU A 3 -10.187 6.446 21.318 1.00 0.00 C ATOM 33 OE1 GLU A 3 -9.277 6.209 22.103 1.00 0.00 O ATOM 34 OE2 GLU A 3 -10.011 6.553 19.976 1.00 0.00 O ATOM 0 H GLU A 3 -12.422 2.358 22.806 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.530 4.144 20.410 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.851 4.882 22.892 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -11.131 4.579 23.029 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.287 6.424 20.910 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.874 6.986 22.518 1.00 0.00 H new ATOM 42 N PHE A 4 -10.034 3.800 19.872 1.00 0.00 N ATOM 43 CA PHE A 4 -8.719 3.455 19.348 1.00 0.00 C ATOM 44 C PHE A 4 -8.815 2.271 18.386 1.00 0.00 C ATOM 45 O PHE A 4 -8.371 2.333 17.243 1.00 0.00 O ATOM 46 CB PHE A 4 -7.723 3.260 20.499 1.00 0.00 C ATOM 47 CG PHE A 4 -6.267 3.486 20.141 1.00 0.00 C ATOM 48 CD1 PHE A 4 -5.770 4.801 20.066 1.00 0.00 C ATOM 49 CD2 PHE A 4 -5.382 2.398 20.028 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.396 5.029 19.876 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.005 2.626 19.847 1.00 0.00 C ATOM 52 CZ PHE A 4 -3.513 3.940 19.772 1.00 0.00 C ATOM 0 H PHE A 4 -10.430 4.621 19.414 1.00 0.00 H new ATOM 0 HA PHE A 4 -8.327 4.279 18.752 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -7.991 3.939 21.308 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.832 2.246 20.884 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.447 5.638 20.155 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.760 1.387 20.080 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.019 6.039 19.810 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.326 1.790 19.766 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.456 4.113 19.634 1.00 0.00 H new ATOM 62 N ARG A 5 -9.477 1.211 18.837 1.00 0.00 N ATOM 63 CA ARG A 5 -9.806 0.049 18.026 1.00 0.00 C ATOM 64 C ARG A 5 -10.858 0.399 16.969 1.00 0.00 C ATOM 65 O ARG A 5 -10.847 -0.156 15.875 1.00 0.00 O ATOM 66 CB ARG A 5 -10.260 -1.099 18.933 1.00 0.00 C ATOM 67 CG ARG A 5 -11.615 -0.828 19.601 1.00 0.00 C ATOM 68 CD ARG A 5 -12.765 -1.557 18.899 1.00 0.00 C ATOM 69 NE ARG A 5 -12.771 -2.967 19.302 1.00 0.00 N ATOM 70 CZ ARG A 5 -13.613 -3.903 18.854 1.00 0.00 C ATOM 71 NH1 ARG A 5 -14.510 -3.624 17.903 1.00 0.00 N ATOM 72 NH2 ARG A 5 -13.534 -5.124 19.391 1.00 0.00 N ATOM 0 H ARG A 5 -9.807 1.136 19.799 1.00 0.00 H new ATOM 0 HA ARG A 5 -8.917 -0.277 17.486 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.326 -2.015 18.346 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.507 -1.267 19.703 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.572 -1.141 20.644 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.811 0.244 19.598 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.716 -1.091 19.156 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.653 -1.478 17.818 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.071 -3.259 19.984 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.559 -2.685 17.508 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.145 -4.350 17.572 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.846 -5.317 20.119 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.161 -5.863 19.073 1.00 0.00 H new ATOM 86 N HIS A 6 -11.769 1.325 17.300 1.00 0.00 N ATOM 87 CA HIS A 6 -12.846 1.764 16.416 1.00 0.00 C ATOM 88 C HIS A 6 -12.323 2.297 15.082 1.00 0.00 C ATOM 89 O HIS A 6 -13.007 2.245 14.061 1.00 0.00 O ATOM 90 CB HIS A 6 -13.759 2.746 17.167 1.00 0.00 C ATOM 91 CG HIS A 6 -14.415 3.790 16.305 1.00 0.00 C ATOM 92 ND1 HIS A 6 -15.707 3.776 15.816 1.00 0.00 N ATOM 93 CD2 HIS A 6 -13.791 4.906 15.836 1.00 0.00 C ATOM 94 CE1 HIS A 6 -15.863 4.881 15.064 1.00 0.00 C ATOM 95 NE2 HIS A 6 -14.711 5.583 15.061 1.00 0.00 N ATOM 0 H HIS A 6 -11.774 1.795 18.205 1.00 0.00 H new ATOM 0 HA HIS A 6 -13.454 0.903 16.139 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -14.536 2.178 17.678 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -13.173 3.248 17.937 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -12.772 5.204 16.033 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -16.768 5.162 14.545 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -14.548 6.462 14.571 1.00 0.00 H new ATOM 104 N ASP A 7 -11.085 2.781 15.086 1.00 0.00 N ATOM 105 CA ASP A 7 -10.409 3.415 13.967 1.00 0.00 C ATOM 106 C ASP A 7 -10.069 2.439 12.828 1.00 0.00 C ATOM 107 O ASP A 7 -9.096 2.676 12.119 1.00 0.00 O ATOM 108 CB ASP A 7 -9.148 4.101 14.515 1.00 0.00 C ATOM 109 CG ASP A 7 -9.494 5.223 15.489 1.00 0.00 C ATOM 110 OD1 ASP A 7 -9.774 4.955 16.636 1.00 0.00 O ATOM 111 OD2 ASP A 7 -9.708 6.450 14.902 1.00 0.00 O ATOM 0 H ASP A 7 -10.497 2.737 15.918 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.082 4.144 13.516 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -8.522 3.364 15.017 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.564 4.505 13.687 1.00 0.00 H new ATOM 117 N SER A 8 -10.864 1.390 12.591 1.00 0.00 N ATOM 118 CA SER A 8 -10.680 0.459 11.487 1.00 0.00 C ATOM 119 C SER A 8 -10.578 1.200 10.155 1.00 0.00 C ATOM 120 O SER A 8 -9.646 0.974 9.393 1.00 0.00 O ATOM 121 CB SER A 8 -11.824 -0.551 11.467 1.00 0.00 C ATOM 122 OG SER A 8 -11.953 -1.164 12.734 1.00 0.00 O ATOM 0 H SER A 8 -11.668 1.165 13.177 1.00 0.00 H new ATOM 0 HA SER A 8 -9.742 -0.077 11.634 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.755 -0.052 11.199 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.638 -1.308 10.705 1.00 0.00 H new ATOM 0 HG SER A 8 -12.690 -1.809 12.712 1.00 0.00 H new ATOM 128 N GLY A 9 -11.525 2.104 9.885 1.00 0.00 N ATOM 129 CA GLY A 9 -11.548 2.882 8.652 1.00 0.00 C ATOM 130 C GLY A 9 -10.272 3.705 8.462 1.00 0.00 C ATOM 131 O GLY A 9 -9.821 3.915 7.340 1.00 0.00 O ATOM 0 H GLY A 9 -12.296 2.314 10.519 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.674 2.210 7.803 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.410 3.549 8.662 1.00 0.00 H new ATOM 135 N TYR A 10 -9.679 4.180 9.560 1.00 0.00 N ATOM 136 CA TYR A 10 -8.444 4.942 9.522 1.00 0.00 C ATOM 137 C TYR A 10 -7.290 3.970 9.254 1.00 0.00 C ATOM 138 O TYR A 10 -6.638 4.043 8.209 1.00 0.00 O ATOM 139 CB TYR A 10 -8.318 5.699 10.852 1.00 0.00 C ATOM 140 CG TYR A 10 -7.167 6.675 11.000 1.00 0.00 C ATOM 141 CD1 TYR A 10 -6.910 7.640 10.006 1.00 0.00 C ATOM 142 CD2 TYR A 10 -6.473 6.742 12.225 1.00 0.00 C ATOM 143 CE1 TYR A 10 -5.937 8.632 10.223 1.00 0.00 C ATOM 144 CE2 TYR A 10 -5.526 7.755 12.452 1.00 0.00 C ATOM 145 CZ TYR A 10 -5.266 8.710 11.454 1.00 0.00 C ATOM 146 OH TYR A 10 -4.325 9.672 11.652 1.00 0.00 O ATOM 0 H TYR A 10 -10.049 4.042 10.500 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.427 5.684 8.723 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.246 6.247 11.015 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.238 4.962 11.651 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.460 7.618 9.077 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.670 6.010 12.994 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.705 9.337 9.439 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.998 7.800 13.393 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.957 9.588 12.556 1.00 0.00 H new ATOM 156 N GLU A 11 -7.098 3.025 10.185 1.00 0.00 N ATOM 157 CA GLU A 11 -6.092 1.968 10.175 1.00 0.00 C ATOM 158 C GLU A 11 -6.035 1.230 8.841 1.00 0.00 C ATOM 159 O GLU A 11 -4.958 0.801 8.423 1.00 0.00 O ATOM 160 CB GLU A 11 -6.399 0.968 11.292 1.00 0.00 C ATOM 161 CG GLU A 11 -6.165 1.567 12.691 1.00 0.00 C ATOM 162 CD GLU A 11 -4.800 1.196 13.254 1.00 0.00 C ATOM 163 OE1 GLU A 11 -4.722 0.337 14.123 1.00 0.00 O ATOM 164 OE2 GLU A 11 -3.720 1.757 12.652 1.00 0.00 O ATOM 0 H GLU A 11 -7.684 2.981 11.019 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.121 2.438 10.332 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.435 0.639 11.208 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.773 0.084 11.168 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.252 2.652 12.639 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.943 1.217 13.369 1.00 0.00 H new ATOM 172 N VAL A 12 -7.185 1.089 8.179 1.00 0.00 N ATOM 173 CA VAL A 12 -7.295 0.555 6.833 1.00 0.00 C ATOM 174 C VAL A 12 -6.170 1.073 5.957 1.00 0.00 C ATOM 175 O VAL A 12 -5.528 0.294 5.271 1.00 0.00 O ATOM 176 CB VAL A 12 -8.699 0.826 6.247 1.00 0.00 C ATOM 177 CG1 VAL A 12 -8.708 1.404 4.824 1.00 0.00 C ATOM 178 CG2 VAL A 12 -9.506 -0.473 6.251 1.00 0.00 C ATOM 0 H VAL A 12 -8.085 1.352 8.580 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.183 -0.529 6.870 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.140 1.589 6.888 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.737 1.559 4.501 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.177 2.356 4.815 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -8.216 0.707 4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.498 -0.287 5.838 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.995 -1.221 5.644 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.601 -0.839 7.273 1.00 0.00 H new ATOM 188 N HIS A 13 -5.905 2.372 6.012 1.00 0.00 N ATOM 189 CA HIS A 13 -4.869 2.997 5.219 1.00 0.00 C ATOM 190 C HIS A 13 -3.505 2.722 5.828 1.00 0.00 C ATOM 191 O HIS A 13 -2.559 2.440 5.102 1.00 0.00 O ATOM 192 CB HIS A 13 -5.111 4.495 5.117 1.00 0.00 C ATOM 193 CG HIS A 13 -6.510 4.829 4.675 1.00 0.00 C ATOM 194 ND1 HIS A 13 -7.606 4.958 5.508 1.00 0.00 N ATOM 195 CD2 HIS A 13 -6.947 4.849 3.380 1.00 0.00 C ATOM 196 CE1 HIS A 13 -8.693 5.082 4.722 1.00 0.00 C ATOM 197 NE2 HIS A 13 -8.315 5.027 3.431 1.00 0.00 N ATOM 0 H HIS A 13 -6.410 3.021 6.615 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.895 2.574 4.215 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.921 4.956 6.086 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.399 4.927 4.413 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -7.594 4.959 6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.341 4.746 2.492 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.707 5.206 5.072 1.00 0.00 H new ATOM 206 N HIS A 14 -3.401 2.797 7.159 1.00 0.00 N ATOM 207 CA HIS A 14 -2.148 2.580 7.869 1.00 0.00 C ATOM 208 C HIS A 14 -1.540 1.281 7.362 1.00 0.00 C ATOM 209 O HIS A 14 -0.360 1.246 7.023 1.00 0.00 O ATOM 210 CB HIS A 14 -2.326 2.524 9.398 1.00 0.00 C ATOM 211 CG HIS A 14 -2.797 3.799 10.059 1.00 0.00 C ATOM 212 ND1 HIS A 14 -2.458 4.214 11.336 1.00 0.00 N ATOM 213 CD2 HIS A 14 -3.703 4.688 9.562 1.00 0.00 C ATOM 214 CE1 HIS A 14 -3.136 5.347 11.593 1.00 0.00 C ATOM 215 NE2 HIS A 14 -3.895 5.655 10.524 1.00 0.00 N ATOM 0 H HIS A 14 -4.189 3.011 7.771 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.490 3.427 7.673 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.038 1.733 9.632 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.374 2.238 9.844 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.181 4.643 8.595 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.081 5.917 12.508 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -4.508 6.466 10.441 1.00 0.00 H new ATOM 224 N GLN A 15 -2.368 0.233 7.266 1.00 0.00 N ATOM 225 CA GLN A 15 -1.921 -1.047 6.762 1.00 0.00 C ATOM 226 C GLN A 15 -2.031 -1.199 5.259 1.00 0.00 C ATOM 227 O GLN A 15 -1.107 -1.744 4.670 1.00 0.00 O ATOM 228 CB GLN A 15 -2.573 -2.209 7.520 1.00 0.00 C ATOM 229 CG GLN A 15 -1.849 -3.528 7.213 1.00 0.00 C ATOM 230 CD GLN A 15 -2.483 -4.706 7.941 1.00 0.00 C ATOM 231 OE1 GLN A 15 -1.959 -5.182 8.941 1.00 0.00 O ATOM 232 NE2 GLN A 15 -3.613 -5.193 7.439 1.00 0.00 N ATOM 0 H GLN A 15 -3.352 0.259 7.535 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.850 -1.082 6.960 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.544 -2.013 8.592 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.623 -2.290 7.239 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.869 -3.712 6.139 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.802 -3.443 7.503 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.023 -4.773 6.605 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.070 -5.987 7.888 1.00 0.00 H new ATOM 241 N LYS A 16 -3.103 -0.754 4.610 1.00 0.00 N ATOM 242 CA LYS A 16 -3.199 -0.925 3.168 1.00 0.00 C ATOM 243 C LYS A 16 -2.027 -0.233 2.496 1.00 0.00 C ATOM 244 O LYS A 16 -1.496 -0.740 1.510 1.00 0.00 O ATOM 245 CB LYS A 16 -4.537 -0.384 2.638 1.00 0.00 C ATOM 246 CG LYS A 16 -4.628 -0.339 1.104 1.00 0.00 C ATOM 247 CD LYS A 16 -4.455 1.090 0.554 1.00 0.00 C ATOM 248 CE LYS A 16 -5.796 1.836 0.642 1.00 0.00 C ATOM 249 NZ LYS A 16 -5.721 3.176 0.036 1.00 0.00 N ATOM 0 H LYS A 16 -3.896 -0.285 5.047 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.162 -1.989 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.346 -1.005 3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.692 0.621 3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.862 -0.986 0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.593 -0.735 0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.693 1.621 1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.113 1.055 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.569 1.254 0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.093 1.926 1.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.646 3.645 0.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.002 3.741 0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.463 3.089 -0.968 1.00 0.00 H new ATOM 263 N LEU A 17 -1.613 0.914 3.031 1.00 0.00 N ATOM 264 CA LEU A 17 -0.696 1.747 2.291 1.00 0.00 C ATOM 265 C LEU A 17 0.690 1.133 2.402 1.00 0.00 C ATOM 266 O LEU A 17 1.363 0.884 1.405 1.00 0.00 O ATOM 267 CB LEU A 17 -0.757 3.209 2.753 1.00 0.00 C ATOM 268 CG LEU A 17 -0.398 4.117 1.571 1.00 0.00 C ATOM 269 CD1 LEU A 17 -1.687 4.557 0.854 1.00 0.00 C ATOM 270 CD2 LEU A 17 0.330 5.373 2.061 1.00 0.00 C ATOM 0 H LEU A 17 -1.892 1.271 3.945 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.977 1.781 1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.755 3.447 3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.064 3.373 3.579 1.00 0.00 H new ATOM 0 HG LEU A 17 0.249 3.560 0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.433 5.203 0.013 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.219 3.678 0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.323 5.102 1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.577 6.006 1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.315 5.923 2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.246 5.085 2.577 1.00 0.00 H new ATOM 282 N VAL A 18 1.063 0.826 3.645 1.00 0.00 N ATOM 283 CA VAL A 18 2.292 0.132 3.965 1.00 0.00 C ATOM 284 C VAL A 18 2.346 -1.218 3.242 1.00 0.00 C ATOM 285 O VAL A 18 3.356 -1.545 2.619 1.00 0.00 O ATOM 286 CB VAL A 18 2.424 0.012 5.488 1.00 0.00 C ATOM 287 CG1 VAL A 18 3.608 -0.870 5.901 1.00 0.00 C ATOM 288 CG2 VAL A 18 2.600 1.401 6.119 1.00 0.00 C ATOM 0 H VAL A 18 0.504 1.061 4.465 1.00 0.00 H new ATOM 0 HA VAL A 18 3.153 0.699 3.610 1.00 0.00 H new ATOM 0 HB VAL A 18 1.507 -0.455 5.847 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.660 -0.924 6.988 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.475 -1.872 5.494 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.533 -0.442 5.515 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.692 1.300 7.200 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.499 1.871 5.720 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.733 2.019 5.885 1.00 0.00 H new ATOM 298 N PHE A 19 1.260 -1.996 3.308 1.00 0.00 N ATOM 299 CA PHE A 19 1.170 -3.299 2.667 1.00 0.00 C ATOM 300 C PHE A 19 1.432 -3.153 1.177 1.00 0.00 C ATOM 301 O PHE A 19 2.337 -3.791 0.649 1.00 0.00 O ATOM 302 CB PHE A 19 -0.203 -3.940 2.911 1.00 0.00 C ATOM 303 CG PHE A 19 -0.483 -5.141 2.030 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.242 -6.332 2.214 1.00 0.00 C ATOM 305 CD2 PHE A 19 -1.339 -5.010 0.919 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.094 -7.395 1.306 1.00 0.00 C ATOM 307 CE2 PHE A 19 -1.482 -6.071 0.008 1.00 0.00 C ATOM 308 CZ PHE A 19 -0.767 -7.265 0.203 1.00 0.00 C ATOM 0 H PHE A 19 0.415 -1.731 3.814 1.00 0.00 H new ATOM 0 HA PHE A 19 1.924 -3.955 3.102 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.271 -4.244 3.956 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.978 -3.191 2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.913 -6.430 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.887 -4.092 0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.643 -8.313 1.456 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.141 -5.969 -0.841 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.879 -8.082 -0.494 1.00 0.00 H new ATOM 318 N PHE A 20 0.647 -2.317 0.492 1.00 0.00 N ATOM 319 CA PHE A 20 0.791 -2.158 -0.945 1.00 0.00 C ATOM 320 C PHE A 20 2.210 -1.701 -1.272 1.00 0.00 C ATOM 321 O PHE A 20 2.871 -2.280 -2.130 1.00 0.00 O ATOM 322 CB PHE A 20 -0.260 -1.187 -1.503 1.00 0.00 C ATOM 323 CG PHE A 20 -0.806 -1.592 -2.856 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.086 -1.291 -4.027 1.00 0.00 C ATOM 325 CD2 PHE A 20 -2.023 -2.295 -2.945 1.00 0.00 C ATOM 326 CE1 PHE A 20 -0.594 -1.670 -5.282 1.00 0.00 C ATOM 327 CE2 PHE A 20 -2.534 -2.665 -4.201 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.821 -2.351 -5.371 1.00 0.00 C ATOM 0 H PHE A 20 -0.087 -1.747 0.911 1.00 0.00 H new ATOM 0 HA PHE A 20 0.620 -3.121 -1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.086 -1.113 -0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.182 -0.194 -1.582 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.857 -0.769 -3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.565 -2.550 -2.046 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.041 -1.438 -6.180 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.475 -3.191 -4.267 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.215 -2.632 -6.336 1.00 0.00 H new ATOM 338 N ALA A 21 2.690 -0.678 -0.560 1.00 0.00 N ATOM 339 CA ALA A 21 4.031 -0.160 -0.758 1.00 0.00 C ATOM 340 C ALA A 21 5.079 -1.261 -0.631 1.00 0.00 C ATOM 341 O ALA A 21 5.956 -1.349 -1.481 1.00 0.00 O ATOM 342 CB ALA A 21 4.301 1.007 0.193 1.00 0.00 C ATOM 0 H ALA A 21 2.158 -0.194 0.163 1.00 0.00 H new ATOM 0 HA ALA A 21 4.104 0.222 -1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.311 1.383 0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.582 1.804 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.202 0.667 1.224 1.00 0.00 H new ATOM 348 N GLU A 22 4.989 -2.126 0.380 1.00 0.00 N ATOM 349 CA GLU A 22 5.870 -3.272 0.495 1.00 0.00 C ATOM 350 C GLU A 22 5.704 -4.230 -0.681 1.00 0.00 C ATOM 351 O GLU A 22 6.681 -4.641 -1.307 1.00 0.00 O ATOM 352 CB GLU A 22 5.574 -3.970 1.829 1.00 0.00 C ATOM 353 CG GLU A 22 6.216 -3.256 3.026 1.00 0.00 C ATOM 354 CD GLU A 22 7.657 -3.702 3.240 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.462 -3.608 2.325 1.00 0.00 O ATOM 356 OE2 GLU A 22 7.887 -4.418 4.373 1.00 0.00 O ATOM 0 H GLU A 22 4.306 -2.047 1.133 1.00 0.00 H new ATOM 0 HA GLU A 22 6.907 -2.938 0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.495 -4.020 1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.938 -4.997 1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.189 -2.178 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.635 -3.459 3.926 1.00 0.00 H new ATOM 364 N ASP A 23 4.456 -4.574 -0.983 1.00 0.00 N ATOM 365 CA ASP A 23 4.105 -5.529 -2.025 1.00 0.00 C ATOM 366 C ASP A 23 4.458 -5.030 -3.422 1.00 0.00 C ATOM 367 O ASP A 23 4.367 -5.806 -4.374 1.00 0.00 O ATOM 368 CB ASP A 23 2.614 -5.910 -1.953 1.00 0.00 C ATOM 369 CG ASP A 23 2.393 -7.227 -1.219 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.941 -7.418 -0.147 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.677 -8.178 -1.896 1.00 0.00 O ATOM 0 H ASP A 23 3.645 -4.188 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 23 4.705 -6.420 -1.839 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.062 -5.117 -1.448 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.211 -5.986 -2.963 1.00 0.00 H new ATOM 377 N VAL A 24 4.830 -3.756 -3.543 1.00 0.00 N ATOM 378 CA VAL A 24 5.418 -3.162 -4.725 1.00 0.00 C ATOM 379 C VAL A 24 6.938 -3.131 -4.577 1.00 0.00 C ATOM 380 O VAL A 24 7.677 -3.721 -5.367 1.00 0.00 O ATOM 381 CB VAL A 24 4.777 -1.776 -4.938 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.480 -0.901 -5.981 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.310 -1.938 -5.365 1.00 0.00 C ATOM 0 H VAL A 24 4.721 -3.087 -2.781 1.00 0.00 H new ATOM 0 HA VAL A 24 5.218 -3.750 -5.621 1.00 0.00 H new ATOM 0 HB VAL A 24 4.871 -1.269 -3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.961 0.054 -6.064 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.512 -0.728 -5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.468 -1.406 -6.947 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.864 -0.955 -5.514 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.262 -2.503 -6.296 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.762 -2.472 -4.589 1.00 0.00 H new ATOM 393 N GLY A 25 7.393 -2.430 -3.545 1.00 0.00 N ATOM 394 CA GLY A 25 8.782 -2.094 -3.302 1.00 0.00 C ATOM 395 C GLY A 25 9.645 -3.345 -3.278 1.00 0.00 C ATOM 396 O GLY A 25 10.657 -3.414 -3.974 1.00 0.00 O ATOM 0 H GLY A 25 6.770 -2.066 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.138 -1.416 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.872 -1.566 -2.352 1.00 0.00 H new ATOM 400 N SER A 26 9.224 -4.354 -2.512 1.00 0.00 N ATOM 401 CA SER A 26 9.953 -5.600 -2.382 1.00 0.00 C ATOM 402 C SER A 26 9.398 -6.649 -3.335 1.00 0.00 C ATOM 403 O SER A 26 9.363 -7.832 -3.003 1.00 0.00 O ATOM 404 CB SER A 26 9.903 -6.062 -0.924 1.00 0.00 C ATOM 405 OG SER A 26 10.444 -5.059 -0.085 1.00 0.00 O ATOM 0 H SER A 26 8.363 -4.321 -1.966 1.00 0.00 H new ATOM 0 HA SER A 26 10.997 -5.448 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.874 -6.274 -0.635 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.465 -6.989 -0.807 1.00 0.00 H new ATOM 0 HG SER A 26 10.408 -5.358 0.848 1.00 0.00 H new ATOM 411 N ASN A 27 8.965 -6.220 -4.523 1.00 0.00 N ATOM 412 CA ASN A 27 8.351 -7.090 -5.509 1.00 0.00 C ATOM 413 C ASN A 27 8.587 -6.540 -6.916 1.00 0.00 C ATOM 414 O ASN A 27 7.792 -6.729 -7.833 1.00 0.00 O ATOM 415 CB ASN A 27 6.865 -7.152 -5.175 1.00 0.00 C ATOM 416 CG ASN A 27 6.117 -8.285 -5.853 1.00 0.00 C ATOM 417 OD1 ASN A 27 6.707 -9.246 -6.338 1.00 0.00 O ATOM 418 ND2 ASN A 27 4.794 -8.179 -5.858 1.00 0.00 N ATOM 0 H ASN A 27 9.035 -5.248 -4.823 1.00 0.00 H new ATOM 0 HA ASN A 27 8.784 -8.090 -5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.752 -7.253 -4.096 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.402 -6.207 -5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.225 -8.915 -6.277 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.346 -7.362 -5.443 1.00 0.00 H new ATOM 425 N LYS A 28 9.715 -5.854 -7.084 1.00 0.00 N ATOM 426 CA LYS A 28 10.099 -5.137 -8.285 1.00 0.00 C ATOM 427 C LYS A 28 10.114 -6.082 -9.483 1.00 0.00 C ATOM 428 O LYS A 28 9.623 -5.756 -10.559 1.00 0.00 O ATOM 429 CB LYS A 28 11.461 -4.464 -8.050 1.00 0.00 C ATOM 430 CG LYS A 28 11.439 -3.019 -8.553 1.00 0.00 C ATOM 431 CD LYS A 28 12.767 -2.302 -8.261 1.00 0.00 C ATOM 432 CE LYS A 28 12.771 -1.614 -6.888 1.00 0.00 C ATOM 433 NZ LYS A 28 11.932 -0.403 -6.884 1.00 0.00 N ATOM 0 H LYS A 28 10.416 -5.783 -6.347 1.00 0.00 H new ATOM 0 HA LYS A 28 9.371 -4.358 -8.511 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.703 -4.482 -6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.243 -5.023 -8.565 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.247 -3.009 -9.626 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.620 -2.479 -8.077 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.583 -3.023 -8.306 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.954 -1.560 -9.037 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.409 -2.310 -6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.793 -1.350 -6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.127 0.152 -6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.147 0.171 -7.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.929 -0.676 -6.899 1.00 0.00 H new ATOM 447 N GLY A 29 10.634 -7.285 -9.247 1.00 0.00 N ATOM 448 CA GLY A 29 10.649 -8.383 -10.203 1.00 0.00 C ATOM 449 C GLY A 29 9.267 -8.669 -10.798 1.00 0.00 C ATOM 450 O GLY A 29 9.174 -9.140 -11.928 1.00 0.00 O ATOM 0 H GLY A 29 11.069 -7.527 -8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.345 -8.148 -11.008 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.021 -9.282 -9.712 1.00 0.00 H new ATOM 454 N ALA A 30 8.198 -8.389 -10.045 1.00 0.00 N ATOM 455 CA ALA A 30 6.824 -8.531 -10.507 1.00 0.00 C ATOM 456 C ALA A 30 6.333 -7.203 -11.082 1.00 0.00 C ATOM 457 O ALA A 30 5.830 -7.140 -12.206 1.00 0.00 O ATOM 458 CB ALA A 30 5.929 -9.000 -9.358 1.00 0.00 C ATOM 0 H ALA A 30 8.270 -8.053 -9.085 1.00 0.00 H new ATOM 0 HA ALA A 30 6.782 -9.283 -11.295 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.904 -9.103 -9.714 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.284 -9.963 -8.990 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.961 -8.269 -8.550 1.00 0.00 H new ATOM 464 N ILE A 31 6.503 -6.122 -10.313 1.00 0.00 N ATOM 465 CA ILE A 31 6.060 -4.785 -10.698 1.00 0.00 C ATOM 466 C ILE A 31 6.720 -4.285 -11.980 1.00 0.00 C ATOM 467 O ILE A 31 6.240 -3.340 -12.604 1.00 0.00 O ATOM 468 CB ILE A 31 6.154 -3.818 -9.512 1.00 0.00 C ATOM 469 CG1 ILE A 31 5.336 -4.337 -8.317 1.00 0.00 C ATOM 470 CG2 ILE A 31 5.681 -2.404 -9.883 1.00 0.00 C ATOM 471 CD1 ILE A 31 3.987 -4.991 -8.638 1.00 0.00 C ATOM 0 H ILE A 31 6.956 -6.155 -9.400 1.00 0.00 H new ATOM 0 HA ILE A 31 5.003 -4.842 -10.959 1.00 0.00 H new ATOM 0 HB ILE A 31 7.206 -3.762 -9.234 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.945 -5.061 -7.777 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.157 -3.502 -7.639 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.765 -1.752 -9.013 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.301 -2.013 -10.690 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.642 -2.442 -10.209 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.510 -5.314 -7.713 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.345 -4.271 -9.145 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.146 -5.854 -9.285 1.00 0.00 H new ATOM 483 N ILE A 32 7.768 -4.979 -12.408 1.00 0.00 N ATOM 484 CA ILE A 32 8.388 -4.910 -13.721 1.00 0.00 C ATOM 485 C ILE A 32 7.357 -4.602 -14.816 1.00 0.00 C ATOM 486 O ILE A 32 7.641 -3.797 -15.692 1.00 0.00 O ATOM 487 CB ILE A 32 9.225 -6.187 -13.966 1.00 0.00 C ATOM 488 CG1 ILE A 32 10.717 -5.826 -13.854 1.00 0.00 C ATOM 489 CG2 ILE A 32 8.922 -6.889 -15.300 1.00 0.00 C ATOM 490 CD1 ILE A 32 11.655 -7.023 -14.034 1.00 0.00 C ATOM 0 H ILE A 32 8.238 -5.651 -11.802 1.00 0.00 H new ATOM 0 HA ILE A 32 9.083 -4.071 -13.760 1.00 0.00 H new ATOM 0 HB ILE A 32 8.947 -6.912 -13.201 1.00 0.00 H new ATOM 0 HG12 ILE A 32 10.957 -5.072 -14.604 1.00 0.00 H new ATOM 0 HG13 ILE A 32 10.900 -5.375 -12.879 1.00 0.00 H new ATOM 0 HG21 ILE A 32 9.550 -7.775 -15.396 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.873 -7.183 -15.326 1.00 0.00 H new ATOM 0 HG23 ILE A 32 9.128 -6.207 -16.125 1.00 0.00 H new ATOM 0 HD11 ILE A 32 12.689 -6.692 -13.942 1.00 0.00 H new ATOM 0 HD12 ILE A 32 11.444 -7.769 -13.268 1.00 0.00 H new ATOM 0 HD13 ILE A 32 11.501 -7.461 -15.020 1.00 0.00 H new ATOM 502 N GLY A 33 6.152 -5.180 -14.753 1.00 0.00 N ATOM 503 CA GLY A 33 5.056 -4.792 -15.637 1.00 0.00 C ATOM 504 C GLY A 33 4.847 -3.267 -15.694 1.00 0.00 C ATOM 505 O GLY A 33 4.984 -2.644 -16.746 1.00 0.00 O ATOM 0 H GLY A 33 5.914 -5.921 -14.094 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.256 -5.165 -16.642 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.136 -5.268 -15.298 1.00 0.00 H new ATOM 509 N LEU A 34 4.529 -2.649 -14.555 1.00 0.00 N ATOM 510 CA LEU A 34 4.335 -1.228 -14.411 1.00 0.00 C ATOM 511 C LEU A 34 5.629 -0.466 -14.613 1.00 0.00 C ATOM 512 O LEU A 34 5.614 0.667 -15.076 1.00 0.00 O ATOM 513 CB LEU A 34 3.788 -0.946 -13.011 1.00 0.00 C ATOM 514 CG LEU A 34 2.296 -0.611 -12.993 1.00 0.00 C ATOM 515 CD1 LEU A 34 1.849 -0.432 -11.536 1.00 0.00 C ATOM 516 CD2 LEU A 34 1.972 0.679 -13.764 1.00 0.00 C ATOM 0 H LEU A 34 4.397 -3.156 -13.680 1.00 0.00 H new ATOM 0 HA LEU A 34 3.630 -0.895 -15.173 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.964 -1.816 -12.379 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.343 -0.117 -12.573 1.00 0.00 H new ATOM 0 HG LEU A 34 1.768 -1.432 -13.479 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.786 -0.192 -11.508 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.027 -1.355 -10.985 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.416 0.379 -11.079 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.900 0.870 -13.719 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.508 1.515 -13.316 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.278 0.568 -14.804 1.00 0.00 H new ATOM 528 N MET A 35 6.747 -1.072 -14.250 1.00 0.00 N ATOM 529 CA MET A 35 8.039 -0.455 -14.459 1.00 0.00 C ATOM 530 C MET A 35 8.262 -0.254 -15.961 1.00 0.00 C ATOM 531 O MET A 35 8.638 0.829 -16.394 1.00 0.00 O ATOM 532 CB MET A 35 9.136 -1.282 -13.778 1.00 0.00 C ATOM 533 CG MET A 35 10.224 -0.361 -13.189 1.00 0.00 C ATOM 534 SD MET A 35 9.725 0.588 -11.756 1.00 0.00 S ATOM 535 CE MET A 35 11.214 1.613 -11.490 1.00 0.00 C ATOM 0 H MET A 35 6.782 -1.991 -13.809 1.00 0.00 H new ATOM 0 HA MET A 35 8.077 0.531 -13.996 1.00 0.00 H new ATOM 0 HB2 MET A 35 8.701 -1.892 -12.986 1.00 0.00 H new ATOM 0 HB3 MET A 35 9.583 -1.967 -14.499 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.086 -0.971 -12.919 1.00 0.00 H new ATOM 0 HG3 MET A 35 10.553 0.329 -13.966 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.060 2.262 -10.628 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.073 0.967 -11.309 1.00 0.00 H new ATOM 0 HE3 MET A 35 11.399 2.222 -12.375 1.00 0.00 H new ATOM 545 N VAL A 36 7.966 -1.278 -16.761 1.00 0.00 N ATOM 546 CA VAL A 36 8.067 -1.221 -18.210 1.00 0.00 C ATOM 547 C VAL A 36 6.977 -0.310 -18.783 1.00 0.00 C ATOM 548 O VAL A 36 7.222 0.446 -19.718 1.00 0.00 O ATOM 549 CB VAL A 36 8.018 -2.638 -18.800 1.00 0.00 C ATOM 550 CG1 VAL A 36 7.878 -2.644 -20.330 1.00 0.00 C ATOM 551 CG2 VAL A 36 9.285 -3.425 -18.434 1.00 0.00 C ATOM 0 H VAL A 36 7.645 -2.181 -16.411 1.00 0.00 H new ATOM 0 HA VAL A 36 9.027 -0.788 -18.492 1.00 0.00 H new ATOM 0 HB VAL A 36 7.134 -3.107 -18.369 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.849 -3.673 -20.689 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.957 -2.135 -20.613 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.729 -2.129 -20.775 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.228 -4.426 -18.862 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.160 -2.910 -18.830 1.00 0.00 H new ATOM 0 HG23 VAL A 36 9.367 -3.499 -17.350 1.00 0.00 H new ATOM 561 N GLY A 37 5.761 -0.393 -18.239 1.00 0.00 N ATOM 562 CA GLY A 37 4.590 0.271 -18.793 1.00 0.00 C ATOM 563 C GLY A 37 4.605 1.767 -18.498 1.00 0.00 C ATOM 564 O GLY A 37 4.269 2.588 -19.346 1.00 0.00 O ATOM 0 H GLY A 37 5.565 -0.929 -17.394 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.556 0.112 -19.871 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.687 -0.174 -18.376 1.00 0.00 H new ATOM 568 N GLY A 38 4.983 2.123 -17.273 1.00 0.00 N ATOM 569 CA GLY A 38 4.975 3.488 -16.785 1.00 0.00 C ATOM 570 C GLY A 38 6.147 4.268 -17.362 1.00 0.00 C ATOM 571 O GLY A 38 5.990 5.434 -17.724 1.00 0.00 O ATOM 0 H GLY A 38 5.310 1.450 -16.580 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.038 3.973 -17.059 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.029 3.491 -15.696 1.00 0.00 H new ATOM 575 N VAL A 39 7.320 3.628 -17.473 1.00 0.00 N ATOM 576 CA VAL A 39 8.541 4.335 -17.870 1.00 0.00 C ATOM 577 C VAL A 39 8.451 4.826 -19.319 1.00 0.00 C ATOM 578 O VAL A 39 9.248 5.653 -19.752 1.00 0.00 O ATOM 579 CB VAL A 39 9.788 3.478 -17.588 1.00 0.00 C ATOM 580 CG1 VAL A 39 9.971 2.364 -18.624 1.00 0.00 C ATOM 581 CG2 VAL A 39 11.068 4.318 -17.512 1.00 0.00 C ATOM 0 H VAL A 39 7.447 2.632 -17.295 1.00 0.00 H new ATOM 0 HA VAL A 39 8.643 5.231 -17.258 1.00 0.00 H new ATOM 0 HB VAL A 39 9.614 3.023 -16.613 1.00 0.00 H new ATOM 0 HG11 VAL A 39 10.863 1.786 -18.383 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.100 1.709 -18.611 1.00 0.00 H new ATOM 0 HG13 VAL A 39 10.080 2.804 -19.616 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.919 3.667 -17.311 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.221 4.834 -18.460 1.00 0.00 H new ATOM 0 HG23 VAL A 39 10.975 5.051 -16.711 1.00 0.00 H new ATOM 591 N VAL A 40 7.463 4.325 -20.070 1.00 0.00 N ATOM 592 CA VAL A 40 7.087 4.856 -21.367 1.00 0.00 C ATOM 593 C VAL A 40 6.935 6.380 -21.302 1.00 0.00 C ATOM 594 O VAL A 40 7.328 7.072 -22.239 1.00 0.00 O ATOM 595 CB VAL A 40 5.797 4.181 -21.877 1.00 0.00 C ATOM 596 CG1 VAL A 40 5.371 4.740 -23.242 1.00 0.00 C ATOM 597 CG2 VAL A 40 5.981 2.666 -22.029 1.00 0.00 C ATOM 0 H VAL A 40 6.899 3.526 -19.780 1.00 0.00 H new ATOM 0 HA VAL A 40 7.882 4.632 -22.079 1.00 0.00 H new ATOM 0 HB VAL A 40 5.029 4.392 -21.133 1.00 0.00 H new ATOM 0 HG11 VAL A 40 4.459 4.242 -23.571 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.188 5.811 -23.156 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.163 4.564 -23.970 1.00 0.00 H new ATOM 0 HG21 VAL A 40 5.054 2.221 -22.390 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.781 2.466 -22.742 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.240 2.232 -21.063 1.00 0.00 H new ATOM 607 N ILE A 41 6.347 6.898 -20.218 1.00 0.00 N ATOM 608 CA ILE A 41 6.163 8.322 -19.997 1.00 0.00 C ATOM 609 C ILE A 41 7.128 8.756 -18.882 1.00 0.00 C ATOM 610 O ILE A 41 7.751 7.925 -18.229 1.00 0.00 O ATOM 611 CB ILE A 41 4.685 8.620 -19.667 1.00 0.00 C ATOM 612 CG1 ILE A 41 3.695 7.764 -20.492 1.00 0.00 C ATOM 613 CG2 ILE A 41 4.312 10.099 -19.879 1.00 0.00 C ATOM 614 CD1 ILE A 41 3.226 6.516 -19.737 1.00 0.00 C ATOM 0 H ILE A 41 5.982 6.322 -19.460 1.00 0.00 H new ATOM 0 HA ILE A 41 6.394 8.897 -20.894 1.00 0.00 H new ATOM 0 HB ILE A 41 4.595 8.365 -18.611 1.00 0.00 H new ATOM 0 HG12 ILE A 41 2.829 8.371 -20.757 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.171 7.462 -21.425 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.261 10.248 -19.631 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.929 10.726 -19.235 1.00 0.00 H new ATOM 0 HG23 ILE A 41 4.481 10.371 -20.921 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.533 5.952 -20.361 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.087 5.892 -19.495 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.724 6.815 -18.817 1.00 0.00 H new ATOM 626 N ALA A 42 7.247 10.069 -18.671 1.00 0.00 N ATOM 627 CA ALA A 42 8.161 10.678 -17.713 1.00 0.00 C ATOM 628 C ALA A 42 9.615 10.311 -18.040 1.00 0.00 C ATOM 629 O ALA A 42 10.046 10.691 -19.152 1.00 0.00 O ATOM 630 CB ALA A 42 7.757 10.335 -16.273 1.00 0.00 C ATOM 631 OXT ALA A 42 10.277 9.693 -17.176 1.00 0.00 O ATOM 0 H ALA A 42 6.691 10.756 -19.180 1.00 0.00 H new ATOM 0 HA ALA A 42 8.091 11.763 -17.797 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.455 10.802 -15.578 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.750 10.706 -16.079 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.778 9.254 -16.137 1.00 0.00 H new TER 637 ALA A 42