USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 252 hydrogens (4 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 NoAdj-H: A 12 SEP H2 : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD NoAdj-H: A 12 SEP H : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot 150:sc= -0.271 USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= -0.0222 F(o=-1.5,f=-0.29) USER MOD Set 1.3: A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 176:sc= -0.315 (180deg=-0.329) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 3 LYS NZ :NH3+ -162:sc= -0.0904 (180deg=-0.444) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -38:sc= 0.642 USER MOD Single : A 9 THR OG1 : rot 3:sc= 0.691 USER MOD Single : A 10 SER OG : rot -26:sc= 0.508 USER MOD Single : A 19 ASN : amide:sc= -0.764 K(o=-0.76,f=-1.4) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0335 F(o=-0.72,f=-0.033) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0169 (180deg=-0.268) USER MOD Single : A 30 LYS NZ :NH3+ 143:sc= -1.84! (180deg=-4.15!) USER MOD Single : A 32 THR OG1 : rot 33:sc= 0.305 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.704 -0.084 15.338 1.00 15.27 N ATOM 2 CA GLU A 1 11.698 1.218 16.053 1.00 14.98 C ATOM 3 C GLU A 1 12.855 2.098 15.592 1.00 13.99 C ATOM 4 O GLU A 1 12.903 3.290 15.898 1.00 13.83 O ATOM 5 CB GLU A 1 11.791 0.992 17.564 1.00 15.53 C ATOM 6 CG GLU A 1 13.061 0.275 17.995 1.00 16.05 C ATOM 7 CD GLU A 1 13.139 0.082 19.496 1.00 16.72 C ATOM 8 OE1 GLU A 1 13.603 1.010 20.191 1.00 17.28 O ATOM 9 OE2 GLU A 1 12.736 -0.998 19.978 1.00 16.78 O ATOM 0 H1 GLU A 1 10.949 -0.691 15.716 1.00 15.27 H new ATOM 0 H2 GLU A 1 11.543 0.077 14.323 1.00 15.27 H new ATOM 0 H3 GLU A 1 12.624 -0.550 15.473 1.00 15.27 H new ATOM 0 HA GLU A 1 10.762 1.726 15.822 1.00 14.98 H new ATOM 0 HB2 GLU A 1 11.738 1.955 18.071 1.00 15.53 H new ATOM 0 HB3 GLU A 1 10.928 0.412 17.890 1.00 15.53 H new ATOM 0 HG2 GLU A 1 13.110 -0.697 17.504 1.00 16.05 H new ATOM 0 HG3 GLU A 1 13.928 0.845 17.660 1.00 16.05 H new ATOM 18 N HIS A 2 13.788 1.503 14.854 1.00 13.48 N ATOM 19 CA HIS A 2 14.948 2.232 14.355 1.00 12.64 C ATOM 20 C HIS A 2 14.652 2.879 13.005 1.00 11.78 C ATOM 21 O HIS A 2 14.611 4.104 12.889 1.00 11.80 O ATOM 22 CB HIS A 2 16.153 1.296 14.233 1.00 12.91 C ATOM 23 CG HIS A 2 17.415 1.997 13.836 1.00 13.37 C ATOM 24 ND1 HIS A 2 18.089 1.730 12.663 1.00 13.89 N ATOM 25 CD2 HIS A 2 18.127 2.961 14.466 1.00 13.58 C ATOM 26 CE1 HIS A 2 19.162 2.499 12.589 1.00 14.38 C ATOM 27 NE2 HIS A 2 19.206 3.253 13.671 1.00 14.21 N ATOM 0 H HIS A 2 13.763 0.518 14.589 1.00 13.48 H new ATOM 0 HA HIS A 2 15.180 3.022 15.070 1.00 12.64 H new ATOM 0 HB2 HIS A 2 16.311 0.793 15.187 1.00 12.91 H new ATOM 0 HB3 HIS A 2 15.930 0.523 13.498 1.00 12.91 H new ATOM 0 HD2 HIS A 2 17.890 3.415 15.417 1.00 13.58 H new ATOM 0 HE1 HIS A 2 19.879 2.508 11.782 1.00 14.38 H new ATOM 0 HE2 HIS A 2 19.927 3.943 13.882 1.00 14.21 H new ATOM 36 N LYS A 3 14.447 2.048 11.988 1.00 11.20 N ATOM 37 CA LYS A 3 14.156 2.540 10.645 1.00 10.50 C ATOM 38 C LYS A 3 12.683 2.908 10.503 1.00 9.62 C ATOM 39 O LYS A 3 11.800 2.089 10.759 1.00 9.65 O ATOM 40 CB LYS A 3 14.533 1.485 9.601 1.00 10.77 C ATOM 41 CG LYS A 3 16.009 1.117 9.612 1.00 11.31 C ATOM 42 CD LYS A 3 16.337 0.089 8.539 1.00 11.73 C ATOM 43 CE LYS A 3 15.736 -1.270 8.861 1.00 12.03 C ATOM 44 NZ LYS A 3 16.261 -1.820 10.140 1.00 12.33 N ATOM 0 H LYS A 3 14.477 1.032 12.068 1.00 11.20 H new ATOM 0 HA LYS A 3 14.751 3.438 10.479 1.00 10.50 H new ATOM 0 HB2 LYS A 3 13.942 0.586 9.775 1.00 10.77 H new ATOM 0 HB3 LYS A 3 14.267 1.855 8.611 1.00 10.77 H new ATOM 0 HG2 LYS A 3 16.609 2.013 9.454 1.00 11.31 H new ATOM 0 HG3 LYS A 3 16.279 0.721 10.591 1.00 11.31 H new ATOM 0 HD2 LYS A 3 15.960 0.435 7.576 1.00 11.73 H new ATOM 0 HD3 LYS A 3 17.419 -0.005 8.443 1.00 11.73 H new ATOM 0 HE2 LYS A 3 14.651 -1.182 8.922 1.00 12.03 H new ATOM 0 HE3 LYS A 3 15.954 -1.965 8.050 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 16.079 -2.843 10.178 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 17.285 -1.648 10.198 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 15.786 -1.354 10.939 1.00 12.33 H new ATOM 58 N HIS A 4 12.426 4.147 10.094 1.00 9.05 N ATOM 59 CA HIS A 4 11.060 4.627 9.911 1.00 8.40 C ATOM 60 C HIS A 4 10.690 4.647 8.433 1.00 7.61 C ATOM 61 O HIS A 4 9.531 4.440 8.072 1.00 7.52 O ATOM 62 CB HIS A 4 10.901 6.027 10.506 1.00 8.77 C ATOM 63 CG HIS A 4 11.158 6.085 11.979 1.00 9.39 C ATOM 64 ND1 HIS A 4 10.166 5.921 12.922 1.00 10.04 N ATOM 65 CD2 HIS A 4 12.303 6.294 12.671 1.00 9.70 C ATOM 66 CE1 HIS A 4 10.689 6.029 14.130 1.00 10.69 C ATOM 67 NE2 HIS A 4 11.985 6.255 14.006 1.00 10.51 N ATOM 0 H HIS A 4 13.147 4.837 9.883 1.00 9.05 H new ATOM 0 HA HIS A 4 10.388 3.943 10.430 1.00 8.40 H new ATOM 0 HB2 HIS A 4 11.585 6.708 9.999 1.00 8.77 H new ATOM 0 HB3 HIS A 4 9.891 6.384 10.308 1.00 8.77 H new ATOM 0 HD2 HIS A 4 13.284 6.460 12.251 1.00 9.70 H new ATOM 0 HE1 HIS A 4 10.149 5.947 15.062 1.00 10.69 H new ATOM 0 HE2 HIS A 4 12.642 6.380 14.776 1.00 10.51 H new ATOM 76 N SER A 5 11.687 4.897 7.586 1.00 7.34 N ATOM 77 CA SER A 5 11.482 4.944 6.141 1.00 6.91 C ATOM 78 C SER A 5 10.505 6.053 5.759 1.00 6.12 C ATOM 79 O SER A 5 9.297 5.928 5.963 1.00 6.42 O ATOM 80 CB SER A 5 10.973 3.596 5.628 1.00 7.32 C ATOM 81 OG SER A 5 11.887 2.556 5.932 1.00 7.44 O ATOM 0 H SER A 5 12.649 5.071 7.878 1.00 7.34 H new ATOM 0 HA SER A 5 12.443 5.160 5.675 1.00 6.91 H new ATOM 0 HB2 SER A 5 10.004 3.375 6.076 1.00 7.32 H new ATOM 0 HB3 SER A 5 10.821 3.647 4.550 1.00 7.32 H new ATOM 0 HG SER A 5 11.538 1.705 5.595 1.00 7.44 H new ATOM 87 N ASP A 6 11.036 7.136 5.200 1.00 5.43 N ATOM 88 CA ASP A 6 10.210 8.265 4.787 1.00 5.01 C ATOM 89 C ASP A 6 10.629 8.771 3.410 1.00 4.26 C ATOM 90 O ASP A 6 11.637 9.464 3.273 1.00 4.66 O ATOM 91 CB ASP A 6 10.305 9.399 5.810 1.00 5.54 C ATOM 92 CG ASP A 6 9.349 10.534 5.502 1.00 5.91 C ATOM 93 OD1 ASP A 6 9.709 11.409 4.687 1.00 6.35 O ATOM 94 OD2 ASP A 6 8.239 10.546 6.073 1.00 6.08 O ATOM 0 H ASP A 6 12.033 7.255 5.023 1.00 5.43 H new ATOM 0 HA ASP A 6 9.177 7.923 4.731 1.00 5.01 H new ATOM 0 HB2 ASP A 6 10.091 9.007 6.804 1.00 5.54 H new ATOM 0 HB3 ASP A 6 11.325 9.782 5.831 1.00 5.54 H new ATOM 99 N GLU A 7 9.849 8.418 2.395 1.00 3.45 N ATOM 100 CA GLU A 7 10.135 8.837 1.026 1.00 3.22 C ATOM 101 C GLU A 7 8.905 8.659 0.142 1.00 2.97 C ATOM 102 O GLU A 7 8.244 9.632 -0.221 1.00 3.71 O ATOM 103 CB GLU A 7 11.309 8.035 0.459 1.00 3.63 C ATOM 104 CG GLU A 7 11.662 8.404 -0.972 1.00 4.33 C ATOM 105 CD GLU A 7 12.822 7.592 -1.514 1.00 5.14 C ATOM 106 OE1 GLU A 7 12.594 6.439 -1.934 1.00 5.70 O ATOM 107 OE2 GLU A 7 13.959 8.110 -1.517 1.00 5.53 O ATOM 0 H GLU A 7 9.013 7.842 2.493 1.00 3.45 H new ATOM 0 HA GLU A 7 10.403 9.893 1.040 1.00 3.22 H new ATOM 0 HB2 GLU A 7 12.183 8.190 1.092 1.00 3.63 H new ATOM 0 HB3 GLU A 7 11.068 6.973 0.503 1.00 3.63 H new ATOM 0 HG2 GLU A 7 10.790 8.254 -1.608 1.00 4.33 H new ATOM 0 HG3 GLU A 7 11.912 9.464 -1.019 1.00 4.33 H new ATOM 114 N SER A 8 8.607 7.410 -0.200 1.00 2.36 N ATOM 115 CA SER A 8 7.454 7.101 -1.036 1.00 2.62 C ATOM 116 C SER A 8 6.287 6.626 -0.176 1.00 2.63 C ATOM 117 O SER A 8 5.218 6.293 -0.689 1.00 3.28 O ATOM 118 CB SER A 8 7.817 6.031 -2.069 1.00 2.95 C ATOM 119 OG SER A 8 6.730 5.772 -2.941 1.00 3.33 O ATOM 0 H SER A 8 9.149 6.595 0.089 1.00 2.36 H new ATOM 0 HA SER A 8 7.155 8.008 -1.562 1.00 2.62 H new ATOM 0 HB2 SER A 8 8.681 6.358 -2.647 1.00 2.95 H new ATOM 0 HB3 SER A 8 8.105 5.112 -1.559 1.00 2.95 H new ATOM 0 HG SER A 8 5.891 5.804 -2.436 1.00 3.33 H new ATOM 125 N THR A 9 6.510 6.598 1.139 1.00 2.59 N ATOM 126 CA THR A 9 5.495 6.170 2.096 1.00 3.39 C ATOM 127 C THR A 9 4.871 4.834 1.702 1.00 3.10 C ATOM 128 O THR A 9 3.755 4.516 2.114 1.00 3.89 O ATOM 129 CB THR A 9 4.384 7.225 2.243 1.00 4.51 C ATOM 130 OG1 THR A 9 3.590 7.277 1.052 1.00 5.10 O ATOM 131 CG2 THR A 9 4.979 8.598 2.521 1.00 5.26 C ATOM 0 H THR A 9 7.395 6.870 1.566 1.00 2.59 H new ATOM 0 HA THR A 9 6.003 6.049 3.053 1.00 3.39 H new ATOM 0 HB THR A 9 3.753 6.939 3.084 1.00 4.51 H new ATOM 0 HG1 THR A 9 3.906 6.600 0.418 1.00 5.10 H new ATOM 0 HG21 THR A 9 4.177 9.329 2.621 1.00 5.26 H new ATOM 0 HG22 THR A 9 5.557 8.564 3.445 1.00 5.26 H new ATOM 0 HG23 THR A 9 5.631 8.886 1.696 1.00 5.26 H new ATOM 139 N SER A 10 5.600 4.050 0.911 1.00 2.28 N ATOM 140 CA SER A 10 5.108 2.752 0.465 1.00 2.28 C ATOM 141 C SER A 10 6.242 1.897 -0.095 1.00 1.71 C ATOM 142 O SER A 10 6.045 0.727 -0.423 1.00 2.23 O ATOM 143 CB SER A 10 4.020 2.934 -0.596 1.00 2.92 C ATOM 144 OG SER A 10 3.523 1.684 -1.040 1.00 3.45 O ATOM 0 H SER A 10 6.530 4.291 0.568 1.00 2.28 H new ATOM 0 HA SER A 10 4.685 2.238 1.328 1.00 2.28 H new ATOM 0 HB2 SER A 10 3.203 3.528 -0.185 1.00 2.92 H new ATOM 0 HB3 SER A 10 4.423 3.489 -1.443 1.00 2.92 H new ATOM 0 HG SER A 10 4.210 0.996 -0.917 1.00 3.45 H new ATOM 150 N GLU A 11 7.429 2.495 -0.208 1.00 1.42 N ATOM 151 CA GLU A 11 8.602 1.793 -0.726 1.00 2.28 C ATOM 152 C GLU A 11 8.372 1.316 -2.158 1.00 2.62 C ATOM 153 O GLU A 11 9.178 0.563 -2.704 1.00 3.53 O ATOM 154 CB GLU A 11 8.948 0.600 0.166 1.00 3.16 C ATOM 155 CG GLU A 11 9.212 0.975 1.615 1.00 4.08 C ATOM 156 CD GLU A 11 10.411 1.889 1.774 1.00 4.88 C ATOM 157 OE1 GLU A 11 11.536 1.371 1.934 1.00 5.55 O ATOM 158 OE2 GLU A 11 10.225 3.124 1.735 1.00 5.13 O ATOM 0 H GLU A 11 7.603 3.466 0.053 1.00 1.42 H new ATOM 0 HA GLU A 11 9.436 2.495 -0.726 1.00 2.28 H new ATOM 0 HB2 GLU A 11 8.129 -0.119 0.130 1.00 3.16 H new ATOM 0 HB3 GLU A 11 9.829 0.100 -0.237 1.00 3.16 H new ATOM 0 HG2 GLU A 11 8.329 1.466 2.026 1.00 4.08 H new ATOM 0 HG3 GLU A 11 9.372 0.068 2.197 1.00 4.08 H new HETATM 165 N SEP A 12 7.272 1.762 -2.759 1.00 2.45 N HETATM 166 CA SEP A 12 6.933 1.378 -4.125 1.00 3.26 C HETATM 167 CB SEP A 12 7.895 2.032 -5.119 1.00 4.22 C HETATM 168 OG SEP A 12 7.761 3.443 -5.103 1.00 4.96 O HETATM 169 C SEP A 12 6.958 -0.140 -4.285 1.00 3.29 C HETATM 170 O SEP A 12 7.846 -0.691 -4.935 1.00 4.19 O HETATM 171 P SEP A 12 8.423 4.046 -6.442 1.00 5.87 P HETATM 172 O1P SEP A 12 7.665 3.434 -7.724 1.00 6.41 O HETATM 173 O2P SEP A 12 8.108 5.624 -6.517 1.00 6.24 O HETATM 174 O3P SEP A 12 10.026 3.975 -6.312 1.00 6.47 O HETATM 0 HB3 SEP A 12 8.921 1.758 -4.872 1.00 4.22 H new HETATM 0 HB2 SEP A 12 7.697 1.656 -6.123 1.00 4.22 H new HETATM 0 HA SEP A 12 5.922 1.728 -4.335 1.00 3.26 H new ATOM 179 N PHE A 13 5.981 -0.806 -3.668 1.00 2.48 N ATOM 180 CA PHE A 13 5.867 -2.262 -3.727 1.00 2.60 C ATOM 181 C PHE A 13 7.003 -2.931 -2.965 1.00 2.06 C ATOM 182 O PHE A 13 8.174 -2.600 -3.151 1.00 2.38 O ATOM 183 CB PHE A 13 5.860 -2.756 -5.176 1.00 3.45 C ATOM 184 CG PHE A 13 4.609 -3.496 -5.551 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.486 -4.849 -5.282 1.00 4.66 C ATOM 186 CD2 PHE A 13 3.560 -2.842 -6.175 1.00 4.44 C ATOM 187 CE1 PHE A 13 3.339 -5.536 -5.627 1.00 5.49 C ATOM 188 CE2 PHE A 13 2.409 -3.523 -6.522 1.00 5.33 C ATOM 189 CZ PHE A 13 2.298 -4.872 -6.248 1.00 5.79 C ATOM 0 H PHE A 13 5.251 -0.354 -3.117 1.00 2.48 H new ATOM 0 HA PHE A 13 4.921 -2.532 -3.258 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.981 -1.902 -5.843 1.00 3.45 H new ATOM 0 HB3 PHE A 13 6.719 -3.408 -5.333 1.00 3.45 H new ATOM 0 HD1 PHE A 13 5.296 -5.373 -4.797 1.00 4.66 H new ATOM 0 HD2 PHE A 13 3.643 -1.787 -6.393 1.00 4.44 H new ATOM 0 HE1 PHE A 13 3.255 -6.591 -5.412 1.00 5.49 H new ATOM 0 HE2 PHE A 13 1.597 -3.001 -7.007 1.00 5.33 H new ATOM 0 HZ PHE A 13 1.400 -5.407 -6.518 1.00 5.79 H new ATOM 199 N GLU A 14 6.645 -3.875 -2.105 1.00 2.04 N ATOM 200 CA GLU A 14 7.620 -4.597 -1.312 1.00 2.10 C ATOM 201 C GLU A 14 6.975 -5.820 -0.672 1.00 2.18 C ATOM 202 O GLU A 14 7.462 -6.341 0.332 1.00 2.76 O ATOM 203 CB GLU A 14 8.204 -3.685 -0.236 1.00 2.40 C ATOM 204 CG GLU A 14 9.653 -3.990 0.077 1.00 3.05 C ATOM 205 CD GLU A 14 10.164 -3.237 1.289 1.00 3.61 C ATOM 206 OE1 GLU A 14 10.561 -2.063 1.134 1.00 4.14 O ATOM 207 OE2 GLU A 14 10.166 -3.820 2.394 1.00 3.89 O ATOM 0 H GLU A 14 5.679 -4.157 -1.941 1.00 2.04 H new ATOM 0 HA GLU A 14 8.427 -4.928 -1.966 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.119 -2.648 -0.561 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.613 -3.783 0.675 1.00 2.40 H new ATOM 0 HG2 GLU A 14 9.766 -5.061 0.246 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.267 -3.738 -0.787 1.00 3.05 H new ATOM 214 N SER A 15 5.876 -6.275 -1.268 1.00 2.07 N ATOM 215 CA SER A 15 5.150 -7.432 -0.753 1.00 2.41 C ATOM 216 C SER A 15 4.908 -8.466 -1.847 1.00 1.74 C ATOM 217 O SER A 15 5.382 -8.317 -2.974 1.00 1.50 O ATOM 218 CB SER A 15 3.814 -6.992 -0.156 1.00 3.26 C ATOM 219 OG SER A 15 2.963 -6.453 -1.155 1.00 3.94 O ATOM 0 H SER A 15 5.469 -5.861 -2.107 1.00 2.07 H new ATOM 0 HA SER A 15 5.762 -7.892 0.023 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.327 -7.843 0.321 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.987 -6.247 0.620 1.00 3.26 H new ATOM 0 HG SER A 15 2.028 -6.621 -0.914 1.00 3.94 H new ATOM 225 N ILE A 16 4.164 -9.515 -1.505 1.00 1.74 N ATOM 226 CA ILE A 16 3.852 -10.578 -2.453 1.00 1.55 C ATOM 227 C ILE A 16 2.602 -10.239 -3.257 1.00 1.46 C ATOM 228 O ILE A 16 2.393 -10.764 -4.351 1.00 1.88 O ATOM 229 CB ILE A 16 3.631 -11.926 -1.735 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.633 -12.101 -0.589 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.741 -13.078 -2.724 1.00 2.50 C ATOM 232 CD1 ILE A 16 6.081 -11.935 -1.005 1.00 2.80 C ATOM 0 H ILE A 16 3.766 -9.650 -0.576 1.00 1.74 H new ATOM 0 HA ILE A 16 4.707 -10.667 -3.124 1.00 1.55 H new ATOM 0 HB ILE A 16 2.627 -11.929 -1.311 1.00 1.91 H new ATOM 0 HG12 ILE A 16 4.405 -11.377 0.193 1.00 2.50 H new ATOM 0 HG13 ILE A 16 4.502 -13.092 -0.154 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.583 -14.022 -2.202 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.987 -12.963 -3.502 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.733 -13.076 -3.177 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.727 -12.074 -0.138 1.00 2.80 H new ATOM 0 HD12 ILE A 16 6.329 -12.677 -1.764 1.00 2.80 H new ATOM 0 HD13 ILE A 16 6.230 -10.935 -1.412 1.00 2.80 H new ATOM 244 N ALA A 17 1.773 -9.359 -2.699 1.00 1.37 N ATOM 245 CA ALA A 17 0.536 -8.936 -3.348 1.00 1.86 C ATOM 246 C ALA A 17 -0.433 -10.102 -3.519 1.00 1.46 C ATOM 247 O ALA A 17 -0.068 -11.262 -3.327 1.00 1.81 O ATOM 248 CB ALA A 17 0.829 -8.288 -4.693 1.00 2.89 C ATOM 0 H ALA A 17 1.939 -8.923 -1.792 1.00 1.37 H new ATOM 0 HA ALA A 17 0.061 -8.199 -2.701 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -0.107 -7.980 -5.160 1.00 2.89 H new ATOM 0 HB2 ALA A 17 1.465 -7.415 -4.546 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.338 -9.004 -5.338 1.00 2.89 H new ATOM 254 N ASP A 18 -1.673 -9.777 -3.879 1.00 1.71 N ATOM 255 CA ASP A 18 -2.718 -10.777 -4.079 1.00 1.87 C ATOM 256 C ASP A 18 -3.072 -11.463 -2.763 1.00 1.91 C ATOM 257 O ASP A 18 -3.859 -12.410 -2.734 1.00 2.38 O ATOM 258 CB ASP A 18 -2.284 -11.812 -5.122 1.00 2.38 C ATOM 259 CG ASP A 18 -3.407 -12.756 -5.507 1.00 3.21 C ATOM 260 OD1 ASP A 18 -4.246 -12.369 -6.347 1.00 3.72 O ATOM 261 OD2 ASP A 18 -3.450 -13.881 -4.967 1.00 3.80 O ATOM 0 H ASP A 18 -1.980 -8.818 -4.039 1.00 1.71 H new ATOM 0 HA ASP A 18 -3.607 -10.266 -4.449 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -1.926 -11.297 -6.013 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.447 -12.389 -4.729 1.00 2.38 H new ATOM 266 N ASN A 19 -2.490 -10.970 -1.678 1.00 1.61 N ATOM 267 CA ASN A 19 -2.739 -11.521 -0.357 1.00 1.80 C ATOM 268 C ASN A 19 -2.186 -10.611 0.738 1.00 1.58 C ATOM 269 O ASN A 19 -2.262 -10.941 1.922 1.00 1.87 O ATOM 270 CB ASN A 19 -2.107 -12.904 -0.244 1.00 2.11 C ATOM 271 CG ASN A 19 -0.597 -12.868 -0.387 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.058 -13.094 -1.469 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.094 -12.576 0.708 1.00 2.02 N ATOM 0 H ASN A 19 -1.839 -10.185 -1.690 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.818 -11.598 -0.222 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.367 -13.341 0.720 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.526 -13.555 -1.012 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.112 -12.532 0.672 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.393 -12.395 1.586 1.00 2.02 H new ATOM 280 N ASN A 20 -1.629 -9.466 0.343 1.00 1.29 N ATOM 281 CA ASN A 20 -1.067 -8.529 1.311 1.00 1.36 C ATOM 282 C ASN A 20 -1.145 -7.086 0.815 1.00 1.25 C ATOM 283 O ASN A 20 -1.465 -6.179 1.581 1.00 1.53 O ATOM 284 CB ASN A 20 0.384 -8.895 1.621 1.00 1.61 C ATOM 285 CG ASN A 20 1.011 -7.946 2.621 1.00 1.93 C ATOM 286 OD1 ASN A 20 1.619 -6.880 2.119 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.950 -8.169 3.830 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.556 -9.169 -0.630 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.662 -8.602 2.221 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.425 -9.912 2.012 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.965 -8.884 0.699 1.00 1.61 H new ATOM 0 HD21 ASN A 20 0.471 -9.003 4.171 1.00 2.02 H new ATOM 0 HD22 ASN A 20 1.378 -7.520 4.491 1.00 2.02 H new ATOM 294 N ASP A 21 -0.839 -6.876 -0.463 1.00 1.13 N ATOM 295 CA ASP A 21 -0.881 -5.539 -1.051 1.00 1.25 C ATOM 296 C ASP A 21 -2.273 -4.944 -0.909 1.00 1.18 C ATOM 297 O ASP A 21 -2.434 -3.734 -0.777 1.00 1.35 O ATOM 298 CB ASP A 21 -0.484 -5.582 -2.528 1.00 1.55 C ATOM 299 CG ASP A 21 -1.524 -6.278 -3.384 1.00 2.32 C ATOM 300 OD1 ASP A 21 -2.112 -7.273 -2.910 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.752 -5.828 -4.526 1.00 2.98 O ATOM 0 H ASP A 21 -0.560 -7.613 -1.111 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.168 -4.911 -0.517 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.338 -4.565 -2.892 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.471 -6.097 -2.630 1.00 1.55 H new ATOM 306 N ASP A 22 -3.280 -5.806 -0.935 1.00 1.15 N ATOM 307 CA ASP A 22 -4.660 -5.373 -0.799 1.00 1.37 C ATOM 308 C ASP A 22 -4.973 -5.047 0.657 1.00 1.28 C ATOM 309 O ASP A 22 -6.133 -4.876 1.032 1.00 1.60 O ATOM 310 CB ASP A 22 -5.599 -6.464 -1.312 1.00 1.75 C ATOM 311 CG ASP A 22 -5.687 -6.484 -2.824 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.814 -7.109 -3.461 1.00 2.91 O ATOM 313 OD2 ASP A 22 -6.631 -5.877 -3.372 1.00 3.05 O ATOM 0 H ASP A 22 -3.164 -6.813 -1.050 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.807 -4.471 -1.393 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -5.252 -7.435 -0.958 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -6.594 -6.309 -0.895 1.00 1.75 H new ATOM 318 N SER A 23 -3.924 -4.956 1.471 1.00 1.06 N ATOM 319 CA SER A 23 -4.075 -4.656 2.888 1.00 1.28 C ATOM 320 C SER A 23 -3.309 -3.395 3.272 1.00 1.19 C ATOM 321 O SER A 23 -3.762 -2.620 4.114 1.00 1.48 O ATOM 322 CB SER A 23 -3.583 -5.834 3.731 1.00 1.69 C ATOM 323 OG SER A 23 -3.982 -5.695 5.083 1.00 1.83 O ATOM 0 H SER A 23 -2.958 -5.087 1.170 1.00 1.06 H new ATOM 0 HA SER A 23 -5.134 -4.486 3.082 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.978 -6.765 3.326 1.00 1.69 H new ATOM 0 HB3 SER A 23 -2.496 -5.897 3.674 1.00 1.69 H new ATOM 0 HG SER A 23 -3.657 -6.461 5.600 1.00 1.83 H new ATOM 329 N TYR A 24 -2.145 -3.189 2.655 1.00 1.12 N ATOM 330 CA TYR A 24 -1.329 -2.015 2.963 1.00 1.37 C ATOM 331 C TYR A 24 -1.089 -1.148 1.728 1.00 1.32 C ATOM 332 O TYR A 24 -0.952 0.071 1.834 1.00 1.59 O ATOM 333 CB TYR A 24 0.012 -2.448 3.567 1.00 1.87 C ATOM 334 CG TYR A 24 1.096 -2.701 2.539 1.00 1.89 C ATOM 335 CD1 TYR A 24 1.075 -3.838 1.742 1.00 2.07 C ATOM 336 CD2 TYR A 24 2.137 -1.798 2.367 1.00 2.33 C ATOM 337 CE1 TYR A 24 2.060 -4.067 0.801 1.00 2.53 C ATOM 338 CE2 TYR A 24 3.126 -2.020 1.427 1.00 2.56 C ATOM 339 CZ TYR A 24 3.084 -3.155 0.647 1.00 2.61 C ATOM 340 OH TYR A 24 4.066 -3.380 -0.290 1.00 3.15 O ATOM 0 H TYR A 24 -1.750 -3.810 1.949 1.00 1.12 H new ATOM 0 HA TYR A 24 -1.879 -1.414 3.688 1.00 1.37 H new ATOM 0 HB2 TYR A 24 0.353 -1.678 4.258 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -0.140 -3.356 4.151 1.00 1.87 H new ATOM 0 HD1 TYR A 24 0.276 -4.555 1.860 1.00 2.07 H new ATOM 0 HD2 TYR A 24 2.174 -0.908 2.978 1.00 2.33 H new ATOM 0 HE1 TYR A 24 2.029 -4.956 0.188 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.928 -1.307 1.305 1.00 2.56 H new ATOM 0 HH TYR A 24 4.711 -2.642 -0.272 1.00 3.15 H new ATOM 350 N PHE A 25 -1.037 -1.780 0.560 1.00 1.15 N ATOM 351 CA PHE A 25 -0.798 -1.059 -0.686 1.00 1.31 C ATOM 352 C PHE A 25 -2.082 -0.430 -1.194 1.00 1.30 C ATOM 353 O PHE A 25 -2.068 0.656 -1.774 1.00 1.54 O ATOM 354 CB PHE A 25 -0.242 -2.007 -1.746 1.00 1.50 C ATOM 355 CG PHE A 25 0.530 -1.316 -2.832 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.718 -0.664 -2.545 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.068 -1.317 -4.138 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.431 -0.026 -3.540 1.00 4.43 C ATOM 359 CE2 PHE A 25 0.777 -0.681 -5.138 1.00 4.06 C ATOM 360 CZ PHE A 25 1.960 -0.045 -4.846 1.00 4.66 C ATOM 0 H PHE A 25 -1.157 -2.787 0.450 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.071 -0.271 -0.489 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.405 -2.739 -1.262 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.068 -2.559 -2.195 1.00 1.50 H new ATOM 0 HD1 PHE A 25 2.091 -0.655 -1.531 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.857 -1.821 -4.377 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.352 0.486 -3.303 1.00 4.43 H new ATOM 0 HE2 PHE A 25 0.402 -0.683 -6.151 1.00 4.06 H new ATOM 0 HZ PHE A 25 2.522 0.439 -5.631 1.00 4.66 H new ATOM 370 N GLN A 26 -3.192 -1.120 -0.972 1.00 1.20 N ATOM 371 CA GLN A 26 -4.486 -0.634 -1.416 1.00 1.44 C ATOM 372 C GLN A 26 -5.401 -0.342 -0.230 1.00 1.38 C ATOM 373 O GLN A 26 -6.245 0.552 -0.294 1.00 1.69 O ATOM 374 CB GLN A 26 -5.144 -1.650 -2.350 1.00 1.78 C ATOM 375 CG GLN A 26 -4.388 -1.861 -3.650 1.00 2.32 C ATOM 376 CD GLN A 26 -5.116 -2.786 -4.607 1.00 2.63 C ATOM 377 OE1 GLN A 26 -4.843 -4.081 -4.502 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -5.915 -2.342 -5.431 1.00 3.30 N flip ATOM 0 H GLN A 26 -3.220 -2.017 -0.487 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.326 0.297 -1.960 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.231 -2.605 -1.831 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -6.157 -1.318 -2.578 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.229 -0.897 -4.133 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -3.404 -2.274 -3.430 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -6.095 -1.339 -5.477 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -6.397 -2.977 -6.067 1.00 3.30 H new ATOM 387 N ARG A 27 -5.224 -1.102 0.849 1.00 1.20 N ATOM 388 CA ARG A 27 -6.028 -0.938 2.053 1.00 1.45 C ATOM 389 C ARG A 27 -7.516 -1.082 1.751 1.00 1.35 C ATOM 390 O ARG A 27 -8.161 -0.140 1.291 1.00 1.64 O ATOM 391 CB ARG A 27 -5.754 0.419 2.694 1.00 2.15 C ATOM 392 CG ARG A 27 -5.991 0.428 4.190 1.00 3.08 C ATOM 393 CD ARG A 27 -5.756 1.804 4.789 1.00 3.84 C ATOM 394 NE ARG A 27 -6.692 2.796 4.269 1.00 4.47 N ATOM 395 CZ ARG A 27 -7.047 3.896 4.928 1.00 5.31 C ATOM 396 NH1 ARG A 27 -6.547 4.144 6.131 1.00 5.62 N ATOM 397 NH2 ARG A 27 -7.902 4.748 4.382 1.00 6.11 N ATOM 0 H ARG A 27 -4.525 -1.842 0.911 1.00 1.20 H new ATOM 0 HA ARG A 27 -5.746 -1.726 2.751 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -4.722 0.707 2.494 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.391 1.170 2.227 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.013 0.110 4.398 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -5.329 -0.294 4.667 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.853 1.748 5.873 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -4.736 2.122 4.576 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.098 2.637 3.347 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -5.888 3.490 6.554 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -6.821 4.988 6.633 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -8.288 4.561 3.457 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -8.174 5.591 4.887 1.00 6.11 H new ATOM 411 N LYS A 28 -8.055 -2.266 2.018 1.00 1.90 N ATOM 412 CA LYS A 28 -9.468 -2.539 1.778 1.00 2.55 C ATOM 413 C LYS A 28 -10.122 -3.164 3.011 1.00 3.14 C ATOM 414 O LYS A 28 -10.407 -4.362 3.031 1.00 3.92 O ATOM 415 CB LYS A 28 -9.640 -3.462 0.567 1.00 3.38 C ATOM 416 CG LYS A 28 -9.896 -2.723 -0.737 1.00 3.76 C ATOM 417 CD LYS A 28 -8.631 -2.070 -1.268 1.00 3.80 C ATOM 418 CE LYS A 28 -8.893 -1.327 -2.569 1.00 4.73 C ATOM 419 NZ LYS A 28 -9.887 -0.231 -2.392 1.00 5.48 N ATOM 0 H LYS A 28 -7.534 -3.054 2.402 1.00 1.90 H new ATOM 0 HA LYS A 28 -9.962 -1.590 1.570 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -8.744 -4.073 0.458 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -10.469 -4.143 0.756 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -10.286 -3.419 -1.480 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -10.661 -1.962 -0.581 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -8.238 -1.377 -0.524 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -7.867 -2.831 -1.429 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -7.958 -0.912 -2.945 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -9.255 -2.028 -3.321 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -9.865 0.395 -3.222 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -10.839 -0.638 -2.291 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -9.652 0.316 -1.539 1.00 5.48 H new ATOM 433 N PRO A 29 -10.357 -2.356 4.062 1.00 3.31 N ATOM 434 CA PRO A 29 -10.979 -2.831 5.305 1.00 4.29 C ATOM 435 C PRO A 29 -12.367 -3.416 5.072 1.00 4.92 C ATOM 436 O PRO A 29 -12.824 -4.273 5.828 1.00 5.65 O ATOM 437 CB PRO A 29 -11.072 -1.568 6.171 1.00 4.65 C ATOM 438 CG PRO A 29 -10.059 -0.637 5.601 1.00 4.03 C ATOM 439 CD PRO A 29 -10.031 -0.921 4.128 1.00 3.18 C ATOM 0 HA PRO A 29 -10.402 -3.634 5.763 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -12.072 -1.136 6.133 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -10.860 -1.790 7.217 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -10.329 0.401 5.795 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -9.080 -0.801 6.050 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -10.758 -0.316 3.586 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -9.054 -0.709 3.694 1.00 3.18 H new ATOM 447 N LYS A 30 -13.033 -2.947 4.022 1.00 4.89 N ATOM 448 CA LYS A 30 -14.373 -3.423 3.690 1.00 5.64 C ATOM 449 C LYS A 30 -14.366 -4.201 2.378 1.00 6.03 C ATOM 450 O LYS A 30 -13.318 -4.381 1.757 1.00 5.94 O ATOM 451 CB LYS A 30 -15.346 -2.246 3.597 1.00 5.67 C ATOM 452 CG LYS A 30 -14.985 -1.238 2.517 1.00 5.27 C ATOM 453 CD LYS A 30 -15.932 -0.045 2.516 1.00 5.97 C ATOM 454 CE LYS A 30 -17.268 -0.380 1.864 1.00 6.30 C ATOM 455 NZ LYS A 30 -18.078 -1.322 2.685 1.00 6.82 N ATOM 0 H LYS A 30 -12.668 -2.238 3.386 1.00 4.89 H new ATOM 0 HA LYS A 30 -14.701 -4.093 4.484 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -16.348 -2.629 3.404 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -15.380 -1.737 4.560 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -13.963 -0.891 2.671 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -15.013 -1.725 1.542 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -16.101 0.285 3.541 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -15.468 0.787 1.986 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -17.833 0.539 1.706 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -17.091 -0.818 0.882 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -19.084 -1.067 2.614 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -17.941 -2.292 2.336 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -17.775 -1.265 3.678 1.00 6.82 H new ATOM 469 N LEU A 31 -15.542 -4.661 1.963 1.00 6.79 N ATOM 470 CA LEU A 31 -15.673 -5.421 0.725 1.00 7.55 C ATOM 471 C LEU A 31 -15.246 -4.585 -0.477 1.00 7.97 C ATOM 472 O LEU A 31 -15.207 -3.356 -0.409 1.00 8.16 O ATOM 473 CB LEU A 31 -17.116 -5.897 0.545 1.00 8.52 C ATOM 474 CG LEU A 31 -17.645 -6.807 1.658 1.00 8.67 C ATOM 475 CD1 LEU A 31 -19.115 -7.128 1.432 1.00 9.40 C ATOM 476 CD2 LEU A 31 -16.828 -8.089 1.738 1.00 9.08 C ATOM 0 H LEU A 31 -16.418 -4.521 2.466 1.00 6.79 H new ATOM 0 HA LEU A 31 -15.017 -6.289 0.790 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -17.764 -5.023 0.473 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -17.191 -6.429 -0.404 1.00 8.52 H new ATOM 0 HG LEU A 31 -17.548 -6.278 2.606 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -19.473 -7.775 2.232 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -19.693 -6.204 1.427 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -19.234 -7.635 0.475 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -17.220 -8.721 2.535 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -16.891 -8.621 0.789 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -15.787 -7.844 1.948 1.00 9.08 H new ATOM 488 N THR A 32 -14.927 -5.260 -1.577 1.00 8.36 N ATOM 489 CA THR A 32 -14.497 -4.582 -2.794 1.00 9.01 C ATOM 490 C THR A 32 -15.634 -4.477 -3.803 1.00 9.03 C ATOM 491 O THR A 32 -16.257 -5.479 -4.155 1.00 9.14 O ATOM 492 CB THR A 32 -13.313 -5.313 -3.453 1.00 9.92 C ATOM 493 OG1 THR A 32 -13.688 -6.656 -3.780 1.00 10.12 O ATOM 494 CG2 THR A 32 -12.106 -5.330 -2.528 1.00 10.36 C ATOM 0 H THR A 32 -14.958 -6.277 -1.650 1.00 8.36 H new ATOM 0 HA THR A 32 -14.184 -3.580 -2.500 1.00 9.01 H new ATOM 0 HB THR A 32 -13.045 -4.778 -4.364 1.00 9.92 H new ATOM 0 HG1 THR A 32 -14.639 -6.682 -4.017 1.00 10.12 H new ATOM 0 HG21 THR A 32 -11.282 -5.852 -3.015 1.00 10.36 H new ATOM 0 HG22 THR A 32 -11.805 -4.307 -2.303 1.00 10.36 H new ATOM 0 HG23 THR A 32 -12.364 -5.844 -1.602 1.00 10.36 H new ATOM 502 N GLU A 33 -15.899 -3.254 -4.259 1.00 9.18 N ATOM 503 CA GLU A 33 -16.958 -3.002 -5.235 1.00 9.47 C ATOM 504 C GLU A 33 -18.332 -3.362 -4.673 1.00 9.55 C ATOM 505 O GLU A 33 -19.342 -3.248 -5.369 1.00 10.12 O ATOM 506 CB GLU A 33 -16.694 -3.788 -6.521 1.00 9.81 C ATOM 507 CG GLU A 33 -15.407 -3.390 -7.225 1.00 10.12 C ATOM 508 CD GLU A 33 -15.154 -4.203 -8.479 1.00 10.74 C ATOM 509 OE1 GLU A 33 -15.711 -3.849 -9.539 1.00 11.13 O ATOM 510 OE2 GLU A 33 -14.400 -5.196 -8.400 1.00 10.99 O ATOM 0 H GLU A 33 -15.392 -2.418 -3.967 1.00 9.18 H new ATOM 0 HA GLU A 33 -16.955 -1.936 -5.461 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -16.655 -4.851 -6.285 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -17.531 -3.643 -7.204 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -15.451 -2.332 -7.485 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -14.569 -3.515 -6.540 1.00 10.12 H new ATOM 517 N ALA A 34 -18.364 -3.792 -3.414 1.00 9.20 N ATOM 518 CA ALA A 34 -19.611 -4.169 -2.759 1.00 9.51 C ATOM 519 C ALA A 34 -20.364 -5.226 -3.567 1.00 9.93 C ATOM 520 O ALA A 34 -21.241 -4.896 -4.367 1.00 10.05 O ATOM 521 CB ALA A 34 -20.486 -2.942 -2.546 1.00 9.41 C ATOM 0 H ALA A 34 -17.536 -3.888 -2.826 1.00 9.20 H new ATOM 0 HA ALA A 34 -19.365 -4.601 -1.789 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -21.414 -3.237 -2.056 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -19.958 -2.223 -1.920 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -20.714 -2.486 -3.509 1.00 9.41 H new ATOM 527 N PRO A 35 -20.025 -6.517 -3.378 1.00 10.42 N ATOM 528 CA PRO A 35 -20.681 -7.618 -4.094 1.00 11.08 C ATOM 529 C PRO A 35 -22.168 -7.716 -3.766 1.00 11.60 C ATOM 530 O PRO A 35 -22.977 -7.118 -4.506 1.00 11.73 O ATOM 531 CB PRO A 35 -19.938 -8.867 -3.605 1.00 11.62 C ATOM 532 CG PRO A 35 -19.305 -8.462 -2.318 1.00 11.43 C ATOM 533 CD PRO A 35 -18.979 -7.004 -2.462 1.00 10.62 C ATOM 534 OXT PRO A 35 -22.511 -8.389 -2.771 1.00 12.05 O ATOM 0 HA PRO A 35 -20.635 -7.482 -5.174 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -20.623 -9.703 -3.462 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -19.189 -9.189 -4.329 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -19.981 -8.630 -1.480 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -18.405 -9.046 -2.124 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -19.011 -6.487 -1.503 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -17.981 -6.853 -2.873 1.00 10.62 H new TER 542 PRO A 35