USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=7 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= 0.758 K(o=0.76,f=-2.5!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 143:sc= 0.0542 (180deg=0) USER MOD Single : A 6 HIS : no HE2:sc= -0.151 K(o=-0.15,f=-1.6!) USER MOD Single : A 8 SER OG : rot 177:sc= 0.599 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0.1 K(o=0.1,f=-2.8) USER MOD Single : A 15 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 26 SER OG : rot 132:sc= 0.00117 USER MOD Single : A 27 ASN : amide:sc= -0.459 K(o=-0.46,f=-2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -18.357 6.933 16.620 1.00 0.00 N ATOM 2 CA ASP A 1 -17.062 6.229 16.701 1.00 0.00 C ATOM 3 C ASP A 1 -16.905 5.523 18.051 1.00 0.00 C ATOM 4 O ASP A 1 -17.454 5.981 19.048 1.00 0.00 O ATOM 5 CB ASP A 1 -15.891 7.188 16.448 1.00 0.00 C ATOM 6 CG ASP A 1 -15.554 8.019 17.681 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.270 8.967 17.980 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.439 7.657 18.373 1.00 0.00 O ATOM 0 H1 ASP A 1 -18.234 7.827 16.103 1.00 0.00 H new ATOM 0 H2 ASP A 1 -19.046 6.336 16.120 1.00 0.00 H new ATOM 0 H3 ASP A 1 -18.704 7.133 17.580 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.048 5.471 15.918 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.014 6.616 16.146 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.139 7.852 15.620 1.00 0.00 H new ATOM 16 N ALA A 2 -16.158 4.416 18.076 1.00 0.00 N ATOM 17 CA ALA A 2 -15.946 3.619 19.278 1.00 0.00 C ATOM 18 C ALA A 2 -14.738 2.705 19.082 1.00 0.00 C ATOM 19 O ALA A 2 -13.726 2.839 19.764 1.00 0.00 O ATOM 20 CB ALA A 2 -17.210 2.809 19.597 1.00 0.00 C ATOM 0 H ALA A 2 -15.681 4.048 17.253 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.744 4.277 20.124 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.045 2.216 20.496 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.046 3.489 19.759 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.438 2.146 18.762 1.00 0.00 H new ATOM 26 N GLU A 3 -14.836 1.786 18.119 1.00 0.00 N ATOM 27 CA GLU A 3 -13.785 0.850 17.755 1.00 0.00 C ATOM 28 C GLU A 3 -14.029 0.427 16.310 1.00 0.00 C ATOM 29 O GLU A 3 -14.945 0.940 15.670 1.00 0.00 O ATOM 30 CB GLU A 3 -13.791 -0.356 18.718 1.00 0.00 C ATOM 31 CG GLU A 3 -12.484 -0.453 19.517 1.00 0.00 C ATOM 32 CD GLU A 3 -12.467 -1.686 20.413 1.00 0.00 C ATOM 33 OE1 GLU A 3 -12.615 -1.550 21.622 1.00 0.00 O ATOM 34 OE2 GLU A 3 -12.395 -2.885 19.771 1.00 0.00 O ATOM 0 H GLU A 3 -15.679 1.674 17.556 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.800 1.311 17.836 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.632 -0.268 19.406 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.939 -1.274 18.150 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.638 -0.489 18.830 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.361 0.442 20.126 1.00 0.00 H new ATOM 42 N PHE A 4 -13.171 -0.442 15.767 1.00 0.00 N ATOM 43 CA PHE A 4 -13.282 -1.021 14.425 1.00 0.00 C ATOM 44 C PHE A 4 -13.130 -0.020 13.271 1.00 0.00 C ATOM 45 O PHE A 4 -12.915 -0.423 12.129 1.00 0.00 O ATOM 46 CB PHE A 4 -14.541 -1.891 14.329 1.00 0.00 C ATOM 47 CG PHE A 4 -14.429 -3.039 13.344 1.00 0.00 C ATOM 48 CD1 PHE A 4 -13.901 -4.275 13.762 1.00 0.00 C ATOM 49 CD2 PHE A 4 -14.837 -2.871 12.007 1.00 0.00 C ATOM 50 CE1 PHE A 4 -13.803 -5.345 12.856 1.00 0.00 C ATOM 51 CE2 PHE A 4 -14.736 -3.940 11.100 1.00 0.00 C ATOM 52 CZ PHE A 4 -14.224 -5.178 11.525 1.00 0.00 C ATOM 0 H PHE A 4 -12.348 -0.774 16.270 1.00 0.00 H new ATOM 0 HA PHE A 4 -12.414 -1.666 14.289 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.766 -2.295 15.316 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -15.383 -1.261 14.042 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.570 -4.402 14.782 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.228 -1.920 11.678 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.405 -6.295 13.182 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.052 -3.810 10.076 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.154 -6.001 10.829 1.00 0.00 H new ATOM 62 N ARG A 5 -13.169 1.277 13.573 1.00 0.00 N ATOM 63 CA ARG A 5 -12.777 2.377 12.714 1.00 0.00 C ATOM 64 C ARG A 5 -11.845 3.306 13.493 1.00 0.00 C ATOM 65 O ARG A 5 -10.767 3.653 13.019 1.00 0.00 O ATOM 66 CB ARG A 5 -14.014 3.099 12.174 1.00 0.00 C ATOM 67 CG ARG A 5 -14.732 2.177 11.183 1.00 0.00 C ATOM 68 CD ARG A 5 -15.713 2.950 10.300 1.00 0.00 C ATOM 69 NE ARG A 5 -16.100 2.128 9.146 1.00 0.00 N ATOM 70 CZ ARG A 5 -16.492 2.607 7.957 1.00 0.00 C ATOM 71 NH1 ARG A 5 -16.742 3.912 7.800 1.00 0.00 N ATOM 72 NH2 ARG A 5 -16.625 1.770 6.924 1.00 0.00 N ATOM 0 H ARG A 5 -13.497 1.601 14.483 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.233 2.006 11.845 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.682 3.366 12.993 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.724 4.028 11.683 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.996 1.674 10.556 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.268 1.402 11.730 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -16.597 3.223 10.876 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.255 3.879 9.959 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.068 1.115 9.258 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.635 4.550 8.588 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.040 4.269 6.892 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.429 0.776 7.044 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.923 2.125 6.015 1.00 0.00 H new ATOM 86 N HIS A 6 -12.246 3.668 14.717 1.00 0.00 N ATOM 87 CA HIS A 6 -11.521 4.598 15.579 1.00 0.00 C ATOM 88 C HIS A 6 -10.072 4.170 15.827 1.00 0.00 C ATOM 89 O HIS A 6 -9.176 5.002 15.931 1.00 0.00 O ATOM 90 CB HIS A 6 -12.358 4.812 16.854 1.00 0.00 C ATOM 91 CG HIS A 6 -11.629 5.258 18.092 1.00 0.00 C ATOM 92 ND1 HIS A 6 -11.881 6.415 18.803 1.00 0.00 N ATOM 93 CD2 HIS A 6 -10.817 4.463 18.850 1.00 0.00 C ATOM 94 CE1 HIS A 6 -11.192 6.340 19.958 1.00 0.00 C ATOM 95 NE2 HIS A 6 -10.540 5.163 20.005 1.00 0.00 N ATOM 0 H HIS A 6 -13.103 3.313 15.142 1.00 0.00 H new ATOM 0 HA HIS A 6 -11.405 5.562 15.083 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -13.128 5.551 16.632 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -12.870 3.877 17.082 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -12.480 7.186 18.507 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -10.461 3.476 18.594 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -11.167 7.102 20.723 1.00 0.00 H new ATOM 104 N ASP A 7 -9.864 2.860 15.915 1.00 0.00 N ATOM 105 CA ASP A 7 -8.579 2.238 16.201 1.00 0.00 C ATOM 106 C ASP A 7 -7.912 1.759 14.916 1.00 0.00 C ATOM 107 O ASP A 7 -6.763 2.091 14.628 1.00 0.00 O ATOM 108 CB ASP A 7 -8.789 1.074 17.180 1.00 0.00 C ATOM 109 CG ASP A 7 -7.491 0.656 17.859 1.00 0.00 C ATOM 110 OD1 ASP A 7 -6.420 0.773 17.277 1.00 0.00 O ATOM 111 OD2 ASP A 7 -7.617 0.245 19.147 1.00 0.00 O ATOM 0 H ASP A 7 -10.613 2.180 15.784 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.916 2.973 16.658 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.517 1.365 17.938 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.209 0.222 16.645 1.00 0.00 H new ATOM 117 N SER A 8 -8.640 0.968 14.129 1.00 0.00 N ATOM 118 CA SER A 8 -8.137 0.430 12.879 1.00 0.00 C ATOM 119 C SER A 8 -7.639 1.562 11.986 1.00 0.00 C ATOM 120 O SER A 8 -6.568 1.428 11.415 1.00 0.00 O ATOM 121 CB SER A 8 -9.241 -0.371 12.200 1.00 0.00 C ATOM 122 OG SER A 8 -10.414 0.396 12.307 1.00 0.00 O ATOM 0 H SER A 8 -9.596 0.685 14.346 1.00 0.00 H new ATOM 0 HA SER A 8 -7.294 -0.234 13.071 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.996 -0.561 11.155 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.367 -1.342 12.680 1.00 0.00 H new ATOM 0 HG SER A 8 -11.145 -0.057 11.837 1.00 0.00 H new ATOM 128 N GLY A 9 -8.357 2.685 11.898 1.00 0.00 N ATOM 129 CA GLY A 9 -7.905 3.863 11.165 1.00 0.00 C ATOM 130 C GLY A 9 -6.442 4.216 11.459 1.00 0.00 C ATOM 131 O GLY A 9 -5.713 4.636 10.561 1.00 0.00 O ATOM 0 H GLY A 9 -9.271 2.800 12.336 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.025 3.689 10.096 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.538 4.712 11.423 1.00 0.00 H new ATOM 135 N TYR A 10 -5.997 4.023 12.705 1.00 0.00 N ATOM 136 CA TYR A 10 -4.602 4.170 13.068 1.00 0.00 C ATOM 137 C TYR A 10 -3.811 3.000 12.466 1.00 0.00 C ATOM 138 O TYR A 10 -3.053 3.182 11.510 1.00 0.00 O ATOM 139 CB TYR A 10 -4.502 4.270 14.600 1.00 0.00 C ATOM 140 CG TYR A 10 -3.196 4.794 15.163 1.00 0.00 C ATOM 141 CD1 TYR A 10 -2.855 6.148 14.990 1.00 0.00 C ATOM 142 CD2 TYR A 10 -2.460 4.003 16.067 1.00 0.00 C ATOM 143 CE1 TYR A 10 -1.793 6.710 15.721 1.00 0.00 C ATOM 144 CE2 TYR A 10 -1.412 4.571 16.812 1.00 0.00 C ATOM 145 CZ TYR A 10 -1.098 5.931 16.661 1.00 0.00 C ATOM 146 OH TYR A 10 -0.040 6.456 17.340 1.00 0.00 O ATOM 0 H TYR A 10 -6.602 3.761 13.483 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.165 5.083 12.664 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.308 4.914 14.952 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.680 3.279 15.018 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.411 6.758 14.293 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.702 2.957 16.188 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.512 7.740 15.560 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.848 3.960 17.501 1.00 0.00 H new ATOM 0 HH TYR A 10 0.324 5.782 17.951 1.00 0.00 H new ATOM 156 N GLU A 11 -4.011 1.791 13.010 1.00 0.00 N ATOM 157 CA GLU A 11 -3.210 0.610 12.698 1.00 0.00 C ATOM 158 C GLU A 11 -3.054 0.362 11.196 1.00 0.00 C ATOM 159 O GLU A 11 -1.978 -0.021 10.732 1.00 0.00 O ATOM 160 CB GLU A 11 -3.809 -0.630 13.363 1.00 0.00 C ATOM 161 CG GLU A 11 -3.790 -0.506 14.899 1.00 0.00 C ATOM 162 CD GLU A 11 -3.854 -1.850 15.617 1.00 0.00 C ATOM 163 OE1 GLU A 11 -3.586 -2.883 15.012 1.00 0.00 O ATOM 164 OE2 GLU A 11 -3.984 -1.788 16.967 1.00 0.00 O ATOM 0 H GLU A 11 -4.748 1.609 13.691 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.213 0.805 13.094 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.834 -0.770 13.020 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.248 -1.514 13.060 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.883 0.017 15.203 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.633 0.108 15.217 1.00 0.00 H new ATOM 172 N VAL A 12 -4.143 0.582 10.456 1.00 0.00 N ATOM 173 CA VAL A 12 -4.201 0.588 9.008 1.00 0.00 C ATOM 174 C VAL A 12 -2.941 1.178 8.451 1.00 0.00 C ATOM 175 O VAL A 12 -2.198 0.483 7.783 1.00 0.00 O ATOM 176 CB VAL A 12 -5.439 1.356 8.517 1.00 0.00 C ATOM 177 CG1 VAL A 12 -5.294 1.876 7.077 1.00 0.00 C ATOM 178 CG2 VAL A 12 -6.642 0.415 8.593 1.00 0.00 C ATOM 0 H VAL A 12 -5.051 0.770 10.881 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.288 -0.439 8.652 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.566 2.230 9.155 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.200 2.409 6.790 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.441 2.553 7.019 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.137 1.036 6.401 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.535 0.937 8.249 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.464 -0.455 7.960 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.786 0.091 9.624 1.00 0.00 H new ATOM 188 N HIS A 13 -2.695 2.448 8.720 1.00 0.00 N ATOM 189 CA HIS A 13 -1.584 3.123 8.103 1.00 0.00 C ATOM 190 C HIS A 13 -0.290 2.575 8.678 1.00 0.00 C ATOM 191 O HIS A 13 0.601 2.236 7.909 1.00 0.00 O ATOM 192 CB HIS A 13 -1.706 4.623 8.279 1.00 0.00 C ATOM 193 CG HIS A 13 -2.990 5.172 7.707 1.00 0.00 C ATOM 194 ND1 HIS A 13 -4.180 5.366 8.388 1.00 0.00 N ATOM 195 CD2 HIS A 13 -3.217 5.423 6.384 1.00 0.00 C ATOM 196 CE1 HIS A 13 -5.103 5.755 7.490 1.00 0.00 C ATOM 197 NE2 HIS A 13 -4.540 5.799 6.268 1.00 0.00 N ATOM 0 H HIS A 13 -3.248 3.022 9.356 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.584 2.937 7.029 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.652 4.866 9.340 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -0.859 5.112 7.797 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -4.330 5.237 9.389 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.499 5.343 5.582 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.132 5.994 7.714 1.00 0.00 H new ATOM 206 N HIS A 14 -0.208 2.430 10.009 1.00 0.00 N ATOM 207 CA HIS A 14 0.976 1.863 10.655 1.00 0.00 C ATOM 208 C HIS A 14 1.509 0.654 9.880 1.00 0.00 C ATOM 209 O HIS A 14 2.725 0.531 9.748 1.00 0.00 O ATOM 210 CB HIS A 14 0.720 1.477 12.120 1.00 0.00 C ATOM 211 CG HIS A 14 0.746 2.632 13.090 1.00 0.00 C ATOM 212 ND1 HIS A 14 1.690 2.836 14.081 1.00 0.00 N ATOM 213 CD2 HIS A 14 -0.148 3.660 13.148 1.00 0.00 C ATOM 214 CE1 HIS A 14 1.381 3.987 14.709 1.00 0.00 C ATOM 215 NE2 HIS A 14 0.280 4.511 14.142 1.00 0.00 N ATOM 0 H HIS A 14 -0.950 2.699 10.655 1.00 0.00 H new ATOM 0 HA HIS A 14 1.732 2.649 10.648 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.250 0.985 12.188 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.469 0.747 12.425 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.026 3.783 12.531 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.929 4.419 15.534 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.164 5.391 14.404 1.00 0.00 H new ATOM 224 N GLN A 15 0.620 -0.209 9.360 1.00 0.00 N ATOM 225 CA GLN A 15 1.028 -1.387 8.613 1.00 0.00 C ATOM 226 C GLN A 15 0.930 -1.279 7.096 1.00 0.00 C ATOM 227 O GLN A 15 1.871 -1.654 6.409 1.00 0.00 O ATOM 228 CB GLN A 15 0.401 -2.648 9.220 1.00 0.00 C ATOM 229 CG GLN A 15 -1.071 -2.896 8.868 1.00 0.00 C ATOM 230 CD GLN A 15 -1.218 -3.953 7.774 1.00 0.00 C ATOM 231 OE1 GLN A 15 -1.354 -3.541 6.518 1.00 0.00 O flip ATOM 232 NE2 GLN A 15 -1.213 -5.144 8.058 1.00 0.00 N flip ATOM 0 H GLN A 15 -0.390 -0.102 9.450 1.00 0.00 H new ATOM 0 HA GLN A 15 2.108 -1.472 8.736 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.983 -3.512 8.898 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.491 -2.590 10.305 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.610 -3.217 9.760 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.529 -1.964 8.538 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.107 -5.436 9.030 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.315 -5.844 7.323 1.00 0.00 H new ATOM 241 N LYS A 16 -0.142 -0.725 6.537 1.00 0.00 N ATOM 242 CA LYS A 16 -0.313 -0.523 5.109 1.00 0.00 C ATOM 243 C LYS A 16 0.866 0.278 4.588 1.00 0.00 C ATOM 244 O LYS A 16 1.343 0.039 3.476 1.00 0.00 O ATOM 245 CB LYS A 16 -1.643 0.206 4.854 1.00 0.00 C ATOM 246 CG LYS A 16 -1.816 0.677 3.405 1.00 0.00 C ATOM 247 CD LYS A 16 -1.406 2.152 3.207 1.00 0.00 C ATOM 248 CE LYS A 16 -2.668 3.031 3.219 1.00 0.00 C ATOM 249 NZ LYS A 16 -2.371 4.427 2.857 1.00 0.00 N ATOM 0 H LYS A 16 -0.937 -0.396 7.085 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.346 -1.478 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.467 -0.459 5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.708 1.068 5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.217 0.046 2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.857 0.550 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.724 2.462 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.874 2.271 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.400 2.624 2.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.121 3.002 4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.248 4.985 2.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.692 4.825 3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.963 4.458 1.901 1.00 0.00 H new ATOM 263 N LEU A 17 1.345 1.210 5.417 1.00 0.00 N ATOM 264 CA LEU A 17 2.334 2.165 4.992 1.00 0.00 C ATOM 265 C LEU A 17 3.689 1.455 4.828 1.00 0.00 C ATOM 266 O LEU A 17 4.582 1.960 4.152 1.00 0.00 O ATOM 267 CB LEU A 17 2.332 3.385 5.944 1.00 0.00 C ATOM 268 CG LEU A 17 2.932 4.574 5.188 1.00 0.00 C ATOM 269 CD1 LEU A 17 1.828 5.464 4.592 1.00 0.00 C ATOM 270 CD2 LEU A 17 3.900 5.410 6.021 1.00 0.00 C ATOM 0 H LEU A 17 1.052 1.311 6.389 1.00 0.00 H new ATOM 0 HA LEU A 17 2.099 2.576 4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.317 3.613 6.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.914 3.170 6.840 1.00 0.00 H new ATOM 0 HG LEU A 17 3.521 4.140 4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.282 6.300 4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.224 4.879 3.899 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.195 5.844 5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.283 6.233 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.379 5.810 6.891 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.730 4.785 6.351 1.00 0.00 H new ATOM 282 N VAL A 18 3.822 0.250 5.398 1.00 0.00 N ATOM 283 CA VAL A 18 5.004 -0.584 5.295 1.00 0.00 C ATOM 284 C VAL A 18 4.754 -1.723 4.301 1.00 0.00 C ATOM 285 O VAL A 18 5.519 -1.926 3.360 1.00 0.00 O ATOM 286 CB VAL A 18 5.378 -1.072 6.700 1.00 0.00 C ATOM 287 CG1 VAL A 18 6.428 -2.189 6.680 1.00 0.00 C ATOM 288 CG2 VAL A 18 5.901 0.108 7.533 1.00 0.00 C ATOM 0 H VAL A 18 3.083 -0.175 5.958 1.00 0.00 H new ATOM 0 HA VAL A 18 5.852 -0.022 4.904 1.00 0.00 H new ATOM 0 HB VAL A 18 4.474 -1.486 7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.654 -2.495 7.702 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.041 -3.042 6.123 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.337 -1.825 6.201 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.166 -0.241 8.531 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.782 0.532 7.051 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.126 0.871 7.609 1.00 0.00 H new ATOM 298 N PHE A 19 3.672 -2.472 4.517 1.00 0.00 N ATOM 299 CA PHE A 19 3.278 -3.635 3.743 1.00 0.00 C ATOM 300 C PHE A 19 3.231 -3.292 2.260 1.00 0.00 C ATOM 301 O PHE A 19 3.798 -4.025 1.459 1.00 0.00 O ATOM 302 CB PHE A 19 1.914 -4.170 4.211 1.00 0.00 C ATOM 303 CG PHE A 19 1.931 -5.087 5.425 1.00 0.00 C ATOM 304 CD1 PHE A 19 2.650 -4.749 6.589 1.00 0.00 C ATOM 305 CD2 PHE A 19 1.193 -6.287 5.395 1.00 0.00 C ATOM 306 CE1 PHE A 19 2.632 -5.601 7.706 1.00 0.00 C ATOM 307 CE2 PHE A 19 1.174 -7.137 6.514 1.00 0.00 C ATOM 308 CZ PHE A 19 1.892 -6.794 7.671 1.00 0.00 C ATOM 0 H PHE A 19 3.020 -2.269 5.274 1.00 0.00 H new ATOM 0 HA PHE A 19 4.022 -4.416 3.900 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.271 -3.319 4.434 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.455 -4.708 3.382 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.218 -3.831 6.623 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.639 -6.555 4.507 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.188 -5.338 8.593 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.606 -8.055 6.484 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.875 -7.446 8.532 1.00 0.00 H new ATOM 318 N PHE A 20 2.566 -2.195 1.877 1.00 0.00 N ATOM 319 CA PHE A 20 2.477 -1.837 0.468 1.00 0.00 C ATOM 320 C PHE A 20 3.877 -1.606 -0.098 1.00 0.00 C ATOM 321 O PHE A 20 4.226 -2.120 -1.160 1.00 0.00 O ATOM 322 CB PHE A 20 1.590 -0.602 0.267 1.00 0.00 C ATOM 323 CG PHE A 20 0.842 -0.585 -1.053 1.00 0.00 C ATOM 324 CD1 PHE A 20 1.512 -0.269 -2.251 1.00 0.00 C ATOM 325 CD2 PHE A 20 -0.531 -0.896 -1.086 1.00 0.00 C ATOM 326 CE1 PHE A 20 0.803 -0.233 -3.465 1.00 0.00 C ATOM 327 CE2 PHE A 20 -1.240 -0.851 -2.298 1.00 0.00 C ATOM 328 CZ PHE A 20 -0.574 -0.514 -3.488 1.00 0.00 C ATOM 0 H PHE A 20 2.092 -1.555 2.514 1.00 0.00 H new ATOM 0 HA PHE A 20 2.013 -2.662 -0.073 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.868 -0.550 1.082 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.210 0.292 0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.570 -0.054 -2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.042 -1.171 -0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.318 0.011 -4.382 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.296 -1.075 -2.315 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.119 -0.471 -4.419 1.00 0.00 H new ATOM 338 N ALA A 21 4.684 -0.835 0.636 1.00 0.00 N ATOM 339 CA ALA A 21 6.039 -0.516 0.228 1.00 0.00 C ATOM 340 C ALA A 21 6.848 -1.791 0.012 1.00 0.00 C ATOM 341 O ALA A 21 7.512 -1.926 -1.010 1.00 0.00 O ATOM 342 CB ALA A 21 6.696 0.430 1.236 1.00 0.00 C ATOM 0 H ALA A 21 4.410 -0.419 1.526 1.00 0.00 H new ATOM 0 HA ALA A 21 6.008 0.008 -0.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.712 0.658 0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.119 1.353 1.298 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.725 -0.046 2.216 1.00 0.00 H new ATOM 348 N GLU A 22 6.762 -2.746 0.938 1.00 0.00 N ATOM 349 CA GLU A 22 7.357 -4.060 0.775 1.00 0.00 C ATOM 350 C GLU A 22 6.816 -4.774 -0.459 1.00 0.00 C ATOM 351 O GLU A 22 7.577 -5.286 -1.276 1.00 0.00 O ATOM 352 CB GLU A 22 7.107 -4.875 2.054 1.00 0.00 C ATOM 353 CG GLU A 22 8.296 -4.808 3.025 1.00 0.00 C ATOM 354 CD GLU A 22 9.463 -5.693 2.591 1.00 0.00 C ATOM 355 OE1 GLU A 22 9.320 -6.449 1.636 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.513 -5.747 3.456 1.00 0.00 O ATOM 0 H GLU A 22 6.274 -2.623 1.825 1.00 0.00 H new ATOM 0 HA GLU A 22 8.430 -3.952 0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.212 -4.502 2.552 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.914 -5.915 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.638 -3.776 3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.966 -5.111 4.019 1.00 0.00 H new ATOM 364 N ASP A 23 5.495 -4.808 -0.591 1.00 0.00 N ATOM 365 CA ASP A 23 4.829 -5.520 -1.670 1.00 0.00 C ATOM 366 C ASP A 23 5.235 -4.977 -3.031 1.00 0.00 C ATOM 367 O ASP A 23 5.210 -5.722 -4.001 1.00 0.00 O ATOM 368 CB ASP A 23 3.298 -5.492 -1.516 1.00 0.00 C ATOM 369 CG ASP A 23 2.733 -6.853 -1.150 1.00 0.00 C ATOM 370 OD1 ASP A 23 3.133 -7.431 -0.144 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.714 -7.302 -1.928 1.00 0.00 O ATOM 0 H ASP A 23 4.855 -4.340 0.051 1.00 0.00 H new ATOM 0 HA ASP A 23 5.153 -6.559 -1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.025 -4.769 -0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.847 -5.152 -2.448 1.00 0.00 H new ATOM 377 N VAL A 24 5.580 -3.695 -3.119 1.00 0.00 N ATOM 378 CA VAL A 24 6.128 -3.116 -4.333 1.00 0.00 C ATOM 379 C VAL A 24 7.625 -3.409 -4.430 1.00 0.00 C ATOM 380 O VAL A 24 8.104 -3.990 -5.406 1.00 0.00 O ATOM 381 CB VAL A 24 5.767 -1.622 -4.386 1.00 0.00 C ATOM 382 CG1 VAL A 24 6.433 -0.908 -5.568 1.00 0.00 C ATOM 383 CG2 VAL A 24 4.246 -1.465 -4.525 1.00 0.00 C ATOM 0 H VAL A 24 5.486 -3.033 -2.349 1.00 0.00 H new ATOM 0 HA VAL A 24 5.687 -3.573 -5.219 1.00 0.00 H new ATOM 0 HB VAL A 24 6.126 -1.171 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.149 0.144 -5.564 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.516 -0.992 -5.480 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.108 -1.368 -6.501 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.991 -0.406 -4.562 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.912 -1.951 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.753 -1.927 -3.670 1.00 0.00 H new ATOM 393 N GLY A 25 8.360 -2.999 -3.402 1.00 0.00 N ATOM 394 CA GLY A 25 9.812 -2.999 -3.373 1.00 0.00 C ATOM 395 C GLY A 25 10.357 -4.394 -3.642 1.00 0.00 C ATOM 396 O GLY A 25 11.216 -4.576 -4.502 1.00 0.00 O ATOM 0 H GLY A 25 7.945 -2.647 -2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.195 -2.304 -4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.161 -2.648 -2.402 1.00 0.00 H new ATOM 400 N SER A 26 9.830 -5.382 -2.920 1.00 0.00 N ATOM 401 CA SER A 26 10.276 -6.757 -2.986 1.00 0.00 C ATOM 402 C SER A 26 9.320 -7.602 -3.816 1.00 0.00 C ATOM 403 O SER A 26 9.120 -8.778 -3.520 1.00 0.00 O ATOM 404 CB SER A 26 10.449 -7.292 -1.563 1.00 0.00 C ATOM 405 OG SER A 26 11.401 -6.501 -0.876 1.00 0.00 O ATOM 0 H SER A 26 9.065 -5.237 -2.261 1.00 0.00 H new ATOM 0 HA SER A 26 11.241 -6.810 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.495 -7.271 -1.036 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.776 -8.332 -1.591 1.00 0.00 H new ATOM 0 HG SER A 26 11.046 -6.251 0.003 1.00 0.00 H new ATOM 411 N ASN A 27 8.764 -7.024 -4.885 1.00 0.00 N ATOM 412 CA ASN A 27 8.020 -7.782 -5.880 1.00 0.00 C ATOM 413 C ASN A 27 8.075 -7.070 -7.232 1.00 0.00 C ATOM 414 O ASN A 27 7.110 -7.054 -7.997 1.00 0.00 O ATOM 415 CB ASN A 27 6.578 -7.989 -5.408 1.00 0.00 C ATOM 416 CG ASN A 27 5.891 -9.175 -6.066 1.00 0.00 C ATOM 417 OD1 ASN A 27 6.518 -9.996 -6.727 1.00 0.00 O ATOM 418 ND2 ASN A 27 4.577 -9.274 -5.881 1.00 0.00 N ATOM 0 H ASN A 27 8.819 -6.024 -5.079 1.00 0.00 H new ATOM 0 HA ASN A 27 8.475 -8.765 -6.004 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.574 -8.130 -4.327 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.003 -7.086 -5.613 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.061 -10.050 -6.295 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.086 -8.574 -5.325 1.00 0.00 H new ATOM 425 N LYS A 28 9.228 -6.471 -7.544 1.00 0.00 N ATOM 426 CA LYS A 28 9.425 -5.710 -8.763 1.00 0.00 C ATOM 427 C LYS A 28 9.114 -6.575 -9.968 1.00 0.00 C ATOM 428 O LYS A 28 8.389 -6.145 -10.853 1.00 0.00 O ATOM 429 CB LYS A 28 10.831 -5.102 -8.835 1.00 0.00 C ATOM 430 CG LYS A 28 10.830 -3.697 -8.223 1.00 0.00 C ATOM 431 CD LYS A 28 12.217 -3.054 -8.344 1.00 0.00 C ATOM 432 CE LYS A 28 12.138 -1.565 -7.995 1.00 0.00 C ATOM 433 NZ LYS A 28 13.471 -0.937 -8.016 1.00 0.00 N ATOM 0 H LYS A 28 10.054 -6.506 -6.946 1.00 0.00 H new ATOM 0 HA LYS A 28 8.732 -4.869 -8.761 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.538 -5.738 -8.303 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.162 -5.055 -9.872 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.090 -3.075 -8.727 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.539 -3.752 -7.174 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.918 -3.555 -7.677 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.597 -3.178 -9.358 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.484 -1.058 -8.704 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.693 -1.444 -7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.384 0.071 -7.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.087 -1.406 -7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.884 -1.032 -8.966 1.00 0.00 H new ATOM 447 N GLY A 29 9.592 -7.817 -9.947 1.00 0.00 N ATOM 448 CA GLY A 29 9.283 -8.839 -10.942 1.00 0.00 C ATOM 449 C GLY A 29 7.793 -8.913 -11.293 1.00 0.00 C ATOM 450 O GLY A 29 7.448 -9.281 -12.413 1.00 0.00 O ATOM 0 H GLY A 29 10.222 -8.149 -9.217 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.853 -8.637 -11.849 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.610 -9.810 -10.569 1.00 0.00 H new ATOM 454 N ALA A 30 6.917 -8.569 -10.342 1.00 0.00 N ATOM 455 CA ALA A 30 5.475 -8.560 -10.531 1.00 0.00 C ATOM 456 C ALA A 30 4.991 -7.180 -10.977 1.00 0.00 C ATOM 457 O ALA A 30 4.206 -7.074 -11.914 1.00 0.00 O ATOM 458 CB ALA A 30 4.775 -9.002 -9.247 1.00 0.00 C ATOM 0 H ALA A 30 7.203 -8.285 -9.405 1.00 0.00 H new ATOM 0 HA ALA A 30 5.223 -9.267 -11.321 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.696 -8.992 -9.399 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.095 -10.011 -8.987 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.034 -8.319 -8.438 1.00 0.00 H new ATOM 464 N ILE A 31 5.440 -6.118 -10.298 1.00 0.00 N ATOM 465 CA ILE A 31 5.031 -4.747 -10.610 1.00 0.00 C ATOM 466 C ILE A 31 5.482 -4.306 -12.013 1.00 0.00 C ATOM 467 O ILE A 31 4.874 -3.441 -12.643 1.00 0.00 O ATOM 468 CB ILE A 31 5.452 -3.792 -9.469 1.00 0.00 C ATOM 469 CG1 ILE A 31 4.441 -3.837 -8.306 1.00 0.00 C ATOM 470 CG2 ILE A 31 5.554 -2.327 -9.925 1.00 0.00 C ATOM 471 CD1 ILE A 31 4.491 -5.115 -7.468 1.00 0.00 C ATOM 0 H ILE A 31 6.095 -6.186 -9.519 1.00 0.00 H new ATOM 0 HA ILE A 31 3.943 -4.706 -10.660 1.00 0.00 H new ATOM 0 HB ILE A 31 6.434 -4.141 -9.150 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.620 -2.983 -7.653 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.436 -3.723 -8.711 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.853 -1.704 -9.082 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.296 -2.244 -10.719 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.585 -1.994 -10.297 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.746 -5.059 -6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.280 -5.975 -8.103 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.483 -5.223 -7.029 1.00 0.00 H new ATOM 483 N ILE A 32 6.568 -4.907 -12.480 1.00 0.00 N ATOM 484 CA ILE A 32 7.200 -4.688 -13.775 1.00 0.00 C ATOM 485 C ILE A 32 6.222 -4.902 -14.939 1.00 0.00 C ATOM 486 O ILE A 32 5.106 -5.396 -14.784 1.00 0.00 O ATOM 487 CB ILE A 32 8.488 -5.544 -13.849 1.00 0.00 C ATOM 488 CG1 ILE A 32 9.651 -4.719 -13.261 1.00 0.00 C ATOM 489 CG2 ILE A 32 8.882 -6.090 -15.232 1.00 0.00 C ATOM 490 CD1 ILE A 32 10.934 -5.529 -13.055 1.00 0.00 C ATOM 0 H ILE A 32 7.064 -5.607 -11.928 1.00 0.00 H new ATOM 0 HA ILE A 32 7.496 -3.644 -13.877 1.00 0.00 H new ATOM 0 HB ILE A 32 8.269 -6.443 -13.272 1.00 0.00 H new ATOM 0 HG12 ILE A 32 9.863 -3.881 -13.925 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.340 -4.298 -12.305 1.00 0.00 H new ATOM 0 HG21 ILE A 32 9.800 -6.671 -15.146 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.084 -6.727 -15.613 1.00 0.00 H new ATOM 0 HG23 ILE A 32 9.042 -5.259 -15.919 1.00 0.00 H new ATOM 0 HD11 ILE A 32 11.708 -4.884 -12.639 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.738 -6.352 -12.367 1.00 0.00 H new ATOM 0 HD13 ILE A 32 11.270 -5.928 -14.012 1.00 0.00 H new ATOM 502 N GLY A 33 6.636 -4.481 -16.134 1.00 0.00 N ATOM 503 CA GLY A 33 5.825 -4.576 -17.330 1.00 0.00 C ATOM 504 C GLY A 33 4.880 -3.389 -17.334 1.00 0.00 C ATOM 505 O GLY A 33 5.136 -2.402 -18.018 1.00 0.00 O ATOM 0 H GLY A 33 7.553 -4.062 -16.292 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.453 -4.569 -18.221 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.266 -5.512 -17.341 1.00 0.00 H new ATOM 509 N LEU A 34 3.831 -3.430 -16.513 1.00 0.00 N ATOM 510 CA LEU A 34 2.863 -2.366 -16.424 1.00 0.00 C ATOM 511 C LEU A 34 3.488 -1.058 -15.964 1.00 0.00 C ATOM 512 O LEU A 34 3.012 0.014 -16.314 1.00 0.00 O ATOM 513 CB LEU A 34 1.720 -2.800 -15.508 1.00 0.00 C ATOM 514 CG LEU A 34 0.411 -2.999 -16.277 1.00 0.00 C ATOM 515 CD1 LEU A 34 -0.685 -3.432 -15.297 1.00 0.00 C ATOM 516 CD2 LEU A 34 -0.064 -1.730 -17.006 1.00 0.00 C ATOM 0 H LEU A 34 3.638 -4.215 -15.890 1.00 0.00 H new ATOM 0 HA LEU A 34 2.466 -2.173 -17.421 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.990 -3.729 -15.007 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.573 -2.050 -14.731 1.00 0.00 H new ATOM 0 HG LEU A 34 0.602 -3.760 -17.033 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.620 -3.576 -15.838 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.396 -4.367 -14.818 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.819 -2.662 -14.538 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.996 -1.939 -17.531 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.227 -0.933 -16.280 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.694 -1.417 -17.724 1.00 0.00 H new ATOM 528 N MET A 35 4.574 -1.144 -15.207 1.00 0.00 N ATOM 529 CA MET A 35 5.320 0.030 -14.790 1.00 0.00 C ATOM 530 C MET A 35 5.993 0.686 -15.998 1.00 0.00 C ATOM 531 O MET A 35 6.091 1.908 -16.067 1.00 0.00 O ATOM 532 CB MET A 35 6.315 -0.355 -13.679 1.00 0.00 C ATOM 533 CG MET A 35 6.683 0.845 -12.795 1.00 0.00 C ATOM 534 SD MET A 35 8.106 1.878 -13.348 1.00 0.00 S ATOM 535 CE MET A 35 9.458 0.831 -12.688 1.00 0.00 C ATOM 0 H MET A 35 4.959 -2.026 -14.868 1.00 0.00 H new ATOM 0 HA MET A 35 4.644 0.775 -14.370 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.882 -1.141 -13.061 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.219 -0.765 -14.128 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.807 1.489 -12.714 1.00 0.00 H new ATOM 0 HG3 MET A 35 6.901 0.475 -11.793 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.419 1.289 -12.921 1.00 0.00 H new ATOM 0 HE2 MET A 35 9.352 0.739 -11.607 1.00 0.00 H new ATOM 0 HE3 MET A 35 9.407 -0.158 -13.143 1.00 0.00 H new ATOM 545 N VAL A 36 6.426 -0.127 -16.966 1.00 0.00 N ATOM 546 CA VAL A 36 7.118 0.336 -18.159 1.00 0.00 C ATOM 547 C VAL A 36 6.104 0.759 -19.226 1.00 0.00 C ATOM 548 O VAL A 36 6.329 1.706 -19.974 1.00 0.00 O ATOM 549 CB VAL A 36 8.076 -0.744 -18.675 1.00 0.00 C ATOM 550 CG1 VAL A 36 9.074 -0.152 -19.680 1.00 0.00 C ATOM 551 CG2 VAL A 36 8.862 -1.418 -17.540 1.00 0.00 C ATOM 0 H VAL A 36 6.301 -1.139 -16.937 1.00 0.00 H new ATOM 0 HA VAL A 36 7.719 1.211 -17.909 1.00 0.00 H new ATOM 0 HB VAL A 36 7.456 -1.497 -19.161 1.00 0.00 H new ATOM 0 HG11 VAL A 36 9.744 -0.936 -20.033 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.531 0.270 -20.526 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.656 0.632 -19.196 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.526 -2.175 -17.957 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.452 -0.669 -17.011 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.166 -1.889 -16.845 1.00 0.00 H new ATOM 561 N GLY A 37 4.978 0.051 -19.298 1.00 0.00 N ATOM 562 CA GLY A 37 3.924 0.308 -20.264 1.00 0.00 C ATOM 563 C GLY A 37 3.087 1.501 -19.821 1.00 0.00 C ATOM 564 O GLY A 37 2.838 2.426 -20.589 1.00 0.00 O ATOM 0 H GLY A 37 4.774 -0.729 -18.674 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.358 0.503 -21.245 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.290 -0.573 -20.365 1.00 0.00 H new ATOM 568 N GLY A 38 2.653 1.503 -18.563 1.00 0.00 N ATOM 569 CA GLY A 38 1.758 2.520 -18.046 1.00 0.00 C ATOM 570 C GLY A 38 2.402 3.902 -18.060 1.00 0.00 C ATOM 571 O GLY A 38 1.696 4.898 -18.169 1.00 0.00 O ATOM 0 H GLY A 38 2.916 0.796 -17.877 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.846 2.538 -18.642 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.468 2.265 -17.027 1.00 0.00 H new ATOM 575 N VAL A 39 3.733 3.973 -17.971 1.00 0.00 N ATOM 576 CA VAL A 39 4.434 5.253 -17.984 1.00 0.00 C ATOM 577 C VAL A 39 4.579 5.799 -19.413 1.00 0.00 C ATOM 578 O VAL A 39 5.050 6.917 -19.594 1.00 0.00 O ATOM 579 CB VAL A 39 5.759 5.140 -17.206 1.00 0.00 C ATOM 580 CG1 VAL A 39 6.822 4.347 -17.971 1.00 0.00 C ATOM 581 CG2 VAL A 39 6.327 6.507 -16.809 1.00 0.00 C ATOM 0 H VAL A 39 4.343 3.159 -17.889 1.00 0.00 H new ATOM 0 HA VAL A 39 3.838 6.001 -17.461 1.00 0.00 H new ATOM 0 HB VAL A 39 5.509 4.594 -16.296 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.736 4.298 -17.378 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.457 3.337 -18.160 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.031 4.841 -18.920 1.00 0.00 H new ATOM 0 HG21 VAL A 39 7.260 6.369 -16.263 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.515 7.097 -17.706 1.00 0.00 H new ATOM 0 HG23 VAL A 39 5.610 7.029 -16.175 1.00 0.00 H new ATOM 591 N VAL A 40 4.179 5.033 -20.441 1.00 0.00 N ATOM 592 CA VAL A 40 4.136 5.529 -21.804 1.00 0.00 C ATOM 593 C VAL A 40 3.218 6.751 -21.874 1.00 0.00 C ATOM 594 O VAL A 40 3.591 7.792 -22.412 1.00 0.00 O ATOM 595 CB VAL A 40 3.689 4.427 -22.783 1.00 0.00 C ATOM 596 CG1 VAL A 40 3.495 4.970 -24.204 1.00 0.00 C ATOM 597 CG2 VAL A 40 4.730 3.300 -22.837 1.00 0.00 C ATOM 0 H VAL A 40 3.881 4.063 -20.341 1.00 0.00 H new ATOM 0 HA VAL A 40 5.139 5.830 -22.105 1.00 0.00 H new ATOM 0 HB VAL A 40 2.736 4.047 -22.414 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.180 4.161 -24.863 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.732 5.749 -24.195 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.435 5.387 -24.566 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.397 2.530 -23.534 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.686 3.703 -23.171 1.00 0.00 H new ATOM 0 HG23 VAL A 40 4.847 2.865 -21.844 1.00 0.00 H new ATOM 607 N ILE A 41 1.998 6.604 -21.352 1.00 0.00 N ATOM 608 CA ILE A 41 1.060 7.700 -21.241 1.00 0.00 C ATOM 609 C ILE A 41 1.527 8.724 -20.212 1.00 0.00 C ATOM 610 O ILE A 41 2.245 8.411 -19.266 1.00 0.00 O ATOM 611 CB ILE A 41 -0.371 7.182 -21.004 1.00 0.00 C ATOM 612 CG1 ILE A 41 -1.368 8.299 -20.652 1.00 0.00 C ATOM 613 CG2 ILE A 41 -0.485 6.034 -19.989 1.00 0.00 C ATOM 614 CD1 ILE A 41 -2.838 7.868 -20.633 1.00 0.00 C ATOM 0 H ILE A 41 1.642 5.717 -20.997 1.00 0.00 H new ATOM 0 HA ILE A 41 1.028 8.234 -22.191 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.644 6.766 -21.974 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.110 8.701 -19.673 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.251 9.110 -21.371 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.529 5.738 -19.890 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.102 5.183 -20.335 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.108 6.365 -19.021 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.464 8.722 -20.375 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.121 7.495 -21.617 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.977 7.080 -19.893 1.00 0.00 H new ATOM 626 N ALA A 42 1.060 9.949 -20.445 1.00 0.00 N ATOM 627 CA ALA A 42 1.340 11.176 -19.703 1.00 0.00 C ATOM 628 C ALA A 42 2.684 11.794 -20.101 1.00 0.00 C ATOM 629 O ALA A 42 2.741 13.043 -20.115 1.00 0.00 O ATOM 630 CB ALA A 42 1.239 10.971 -18.185 1.00 0.00 C ATOM 631 OXT ALA A 42 3.625 11.023 -20.388 1.00 0.00 O ATOM 0 H ALA A 42 0.423 10.123 -21.222 1.00 0.00 H new ATOM 0 HA ALA A 42 0.564 11.890 -19.980 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.455 11.910 -17.676 1.00 0.00 H new ATOM 0 HB2 ALA A 42 0.232 10.643 -17.928 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.958 10.214 -17.871 1.00 0.00 H new TER 637 ALA A 42