USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 242 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= 0.175 K(o=0.39,f=-2.1) USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0.181 K(o=0.39,f=-1.6) USER MOD Set 1.3: B 14 HIS : no HE2:sc= 0.0321 K(o=0.39,f=-1) USER MOD Set 2.1: A 10 TYR OH : rot 15:sc= 1.19 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.958 K(o=2.2,f=-1.2) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 ASP N :NH3+ -177:sc= 0 (180deg=-0.00558) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot -159:sc= 1.27 USER MOD Single : B 13 HIS : no HD1:sc= -0.0867 X(o=-0.087,f=0) USER MOD Single : B 15 GLN : amide:sc= 0.451 K(o=0.45,f=-2.8!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 -12.555 -5.272 -1.352 1.00 0.00 N ATOM 8 CA ASP A 1 -13.985 -5.328 -1.634 1.00 0.00 C ATOM 9 C ASP A 1 -14.612 -3.938 -1.807 1.00 0.00 C ATOM 10 O ASP A 1 -14.039 -2.946 -1.370 1.00 0.00 O ATOM 11 CB ASP A 1 -14.633 -6.115 -0.485 1.00 0.00 C ATOM 12 CG ASP A 1 -15.888 -6.892 -0.860 1.00 0.00 C ATOM 13 OD1 ASP A 1 -16.716 -6.384 -1.633 1.00 0.00 O ATOM 14 OD2 ASP A 1 -16.014 -8.022 -0.350 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.184 -6.238 -1.245 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.065 -4.798 -2.137 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.395 -4.740 -0.473 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.158 -5.825 -2.588 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.898 -6.814 -0.084 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.881 -5.419 0.316 1.00 0.00 H new ATOM 19 N ALA A 2 -15.799 -3.889 -2.430 1.00 0.00 N ATOM 20 CA ALA A 2 -16.598 -2.698 -2.695 1.00 0.00 C ATOM 21 C ALA A 2 -16.732 -1.789 -1.469 1.00 0.00 C ATOM 22 O ALA A 2 -16.437 -0.604 -1.575 1.00 0.00 O ATOM 23 CB ALA A 2 -17.978 -3.147 -3.191 1.00 0.00 C ATOM 0 H ALA A 2 -16.248 -4.735 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.091 -2.103 -3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.594 -2.271 -3.396 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.864 -3.732 -4.104 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.458 -3.758 -2.426 1.00 0.00 H new ATOM 29 N GLU A 3 -17.114 -2.342 -0.312 1.00 0.00 N ATOM 30 CA GLU A 3 -17.289 -1.624 0.956 1.00 0.00 C ATOM 31 C GLU A 3 -16.011 -0.990 1.521 1.00 0.00 C ATOM 32 O GLU A 3 -16.098 -0.226 2.480 1.00 0.00 O ATOM 33 CB GLU A 3 -17.839 -2.602 1.997 1.00 0.00 C ATOM 34 CG GLU A 3 -16.803 -3.689 2.309 1.00 0.00 C ATOM 35 CD GLU A 3 -17.369 -4.698 3.274 1.00 0.00 C ATOM 36 OE1 GLU A 3 -17.563 -4.363 4.428 1.00 0.00 O ATOM 37 OE2 GLU A 3 -17.606 -5.850 2.790 1.00 0.00 O ATOM 0 H GLU A 3 -17.317 -3.338 -0.230 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.971 -0.801 0.744 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.098 -2.065 2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.756 -3.060 1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.502 -4.188 1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.907 -3.235 2.733 1.00 0.00 H new ATOM 44 N PHE A 4 -14.841 -1.336 0.973 1.00 0.00 N ATOM 45 CA PHE A 4 -13.549 -0.738 1.289 1.00 0.00 C ATOM 46 C PHE A 4 -13.009 0.089 0.131 1.00 0.00 C ATOM 47 O PHE A 4 -12.169 0.953 0.357 1.00 0.00 O ATOM 48 CB PHE A 4 -12.555 -1.840 1.644 1.00 0.00 C ATOM 49 CG PHE A 4 -13.063 -2.786 2.706 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.584 -2.293 3.915 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.037 -4.168 2.472 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.044 -3.178 4.901 1.00 0.00 C ATOM 53 CE2 PHE A 4 -13.496 -5.055 3.456 1.00 0.00 C ATOM 54 CZ PHE A 4 -13.993 -4.561 4.674 1.00 0.00 C ATOM 0 H PHE A 4 -14.771 -2.071 0.269 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.686 -0.067 2.137 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.318 -2.409 0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.626 -1.385 1.988 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.630 -1.228 4.085 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.663 -4.550 1.533 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.436 -2.796 5.832 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.468 -6.120 3.278 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.336 -5.246 5.435 1.00 0.00 H new ATOM 64 N ARG A 5 -13.531 -0.099 -1.084 1.00 0.00 N ATOM 65 CA ARG A 5 -13.345 0.816 -2.194 1.00 0.00 C ATOM 66 C ARG A 5 -14.236 2.053 -2.026 1.00 0.00 C ATOM 67 O ARG A 5 -14.907 2.486 -2.957 1.00 0.00 O ATOM 68 CB ARG A 5 -13.569 0.074 -3.519 1.00 0.00 C ATOM 69 CG ARG A 5 -12.544 -1.021 -3.869 1.00 0.00 C ATOM 70 CD ARG A 5 -11.090 -0.734 -3.465 1.00 0.00 C ATOM 71 NE ARG A 5 -10.662 0.610 -3.865 1.00 0.00 N ATOM 72 CZ ARG A 5 -9.484 1.168 -3.570 1.00 0.00 C ATOM 73 NH1 ARG A 5 -8.447 0.431 -3.179 1.00 0.00 N ATOM 74 NH2 ARG A 5 -9.347 2.490 -3.650 1.00 0.00 N ATOM 0 H ARG A 5 -14.104 -0.909 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.319 1.185 -2.208 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.560 -0.380 -3.494 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.575 0.808 -4.325 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.857 -1.950 -3.392 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.575 -1.190 -4.945 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.986 -0.841 -2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.434 -1.474 -3.923 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.318 1.165 -4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.542 -0.581 -3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.557 0.879 -2.959 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.138 3.068 -3.935 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.452 2.924 -3.427 1.00 0.00 H new ATOM 88 N ARG A 6 -14.226 2.615 -0.816 1.00 0.00 N ATOM 89 CA ARG A 6 -14.813 3.880 -0.435 1.00 0.00 C ATOM 90 C ARG A 6 -13.806 4.992 -0.699 1.00 0.00 C ATOM 91 O ARG A 6 -12.598 4.763 -0.697 1.00 0.00 O ATOM 92 CB ARG A 6 -15.135 3.873 1.066 1.00 0.00 C ATOM 93 CG ARG A 6 -15.973 2.680 1.525 1.00 0.00 C ATOM 94 CD ARG A 6 -17.380 2.605 0.929 1.00 0.00 C ATOM 95 NE ARG A 6 -17.393 1.920 -0.371 1.00 0.00 N ATOM 96 CZ ARG A 6 -18.213 2.190 -1.397 1.00 0.00 C ATOM 97 NH1 ARG A 6 -19.132 3.150 -1.327 1.00 0.00 N ATOM 98 NH2 ARG A 6 -18.128 1.482 -2.521 1.00 0.00 N ATOM 0 H ARG A 6 -13.772 2.156 -0.026 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.725 4.039 -1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.200 3.882 1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.665 4.792 1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.440 1.763 1.273 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.057 2.712 2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -18.039 2.081 1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.778 3.613 0.811 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.715 1.170 -0.505 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -19.227 3.704 -0.476 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -19.741 3.332 -2.125 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.439 0.734 -2.602 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.752 1.687 -3.301 1.00 0.00 H new ATOM 112 N ASP A 7 -14.316 6.216 -0.809 1.00 0.00 N ATOM 113 CA ASP A 7 -13.527 7.434 -0.756 1.00 0.00 C ATOM 114 C ASP A 7 -12.977 7.727 0.653 1.00 0.00 C ATOM 115 O ASP A 7 -12.051 8.524 0.802 1.00 0.00 O ATOM 116 CB ASP A 7 -14.451 8.569 -1.199 1.00 0.00 C ATOM 117 CG ASP A 7 -13.682 9.870 -1.278 1.00 0.00 C ATOM 118 OD1 ASP A 7 -12.815 9.962 -2.174 1.00 0.00 O ATOM 119 OD2 ASP A 7 -13.912 10.732 -0.421 1.00 0.00 O ATOM 0 H ASP A 7 -15.313 6.388 -0.940 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.656 7.331 -1.404 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.885 8.335 -2.171 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.278 8.669 -0.496 1.00 0.00 H new ATOM 124 N SER A 8 -13.565 7.108 1.685 1.00 0.00 N ATOM 125 CA SER A 8 -13.408 7.474 3.085 1.00 0.00 C ATOM 126 C SER A 8 -12.114 6.968 3.746 1.00 0.00 C ATOM 127 O SER A 8 -12.099 6.844 4.966 1.00 0.00 O ATOM 128 CB SER A 8 -14.647 6.989 3.859 1.00 0.00 C ATOM 129 OG SER A 8 -15.838 7.490 3.288 1.00 0.00 O ATOM 0 H SER A 8 -14.185 6.309 1.555 1.00 0.00 H new ATOM 0 HA SER A 8 -13.321 8.560 3.121 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.673 5.899 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.577 7.309 4.899 1.00 0.00 H new ATOM 0 HG SER A 8 -16.608 7.164 3.799 1.00 0.00 H new ATOM 135 N GLY A 9 -11.041 6.665 3.001 1.00 0.00 N ATOM 136 CA GLY A 9 -9.756 6.272 3.560 1.00 0.00 C ATOM 137 C GLY A 9 -8.655 6.919 2.725 1.00 0.00 C ATOM 138 O GLY A 9 -8.674 8.133 2.575 1.00 0.00 O ATOM 0 H GLY A 9 -11.050 6.689 1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.681 6.590 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.653 5.187 3.550 1.00 0.00 H new ATOM 142 N TYR A 10 -7.690 6.185 2.163 1.00 0.00 N ATOM 143 CA TYR A 10 -7.493 4.757 2.242 1.00 0.00 C ATOM 144 C TYR A 10 -6.136 4.360 1.683 1.00 0.00 C ATOM 145 O TYR A 10 -5.664 4.917 0.692 1.00 0.00 O ATOM 146 CB TYR A 10 -8.557 4.026 1.411 1.00 0.00 C ATOM 147 CG TYR A 10 -9.393 3.060 2.204 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.777 2.088 3.010 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.792 3.146 2.137 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.552 1.174 3.731 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.576 2.239 2.859 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.958 1.231 3.628 1.00 0.00 C ATOM 153 OH TYR A 10 -11.724 0.319 4.276 1.00 0.00 O ATOM 0 H TYR A 10 -6.969 6.627 1.593 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.562 4.482 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.213 4.764 0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.064 3.486 0.602 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.700 2.046 3.073 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.261 3.908 1.532 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.080 0.433 4.359 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.653 2.311 2.827 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.181 -0.148 4.945 1.00 0.00 H new ATOM 163 N GLU A 11 -5.622 3.255 2.222 1.00 0.00 N ATOM 164 CA GLU A 11 -4.948 2.264 1.422 1.00 0.00 C ATOM 165 C GLU A 11 -5.549 0.901 1.800 1.00 0.00 C ATOM 166 O GLU A 11 -5.224 0.331 2.842 1.00 0.00 O ATOM 167 CB GLU A 11 -3.445 2.362 1.659 1.00 0.00 C ATOM 168 CG GLU A 11 -2.688 1.695 0.509 1.00 0.00 C ATOM 169 CD GLU A 11 -1.274 1.305 0.914 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.593 2.151 1.548 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.878 0.176 0.637 1.00 0.00 O ATOM 0 H GLU A 11 -5.666 3.034 3.217 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.090 2.415 0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.149 3.408 1.741 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.185 1.882 2.603 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.231 0.808 0.183 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.648 2.375 -0.342 1.00 0.00 H new ATOM 178 N VAL A 12 -6.460 0.404 0.951 1.00 0.00 N ATOM 179 CA VAL A 12 -7.218 -0.842 1.115 1.00 0.00 C ATOM 180 C VAL A 12 -6.305 -2.072 1.088 1.00 0.00 C ATOM 181 O VAL A 12 -6.683 -3.145 1.549 1.00 0.00 O ATOM 182 CB VAL A 12 -8.285 -0.941 0.006 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.069 -2.263 -0.003 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.303 0.187 0.151 1.00 0.00 C ATOM 0 H VAL A 12 -6.700 0.887 0.085 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.702 -0.821 2.091 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.725 -0.875 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.798 -2.248 -0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.379 -3.094 -0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.587 -2.385 0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.051 0.106 -0.638 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.791 0.114 1.123 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.795 1.148 0.072 1.00 0.00 H new ATOM 194 N HIS A 13 -5.083 -1.917 0.584 1.00 0.00 N ATOM 195 CA HIS A 13 -4.073 -2.945 0.632 1.00 0.00 C ATOM 196 C HIS A 13 -3.714 -3.300 2.087 1.00 0.00 C ATOM 197 O HIS A 13 -3.361 -4.447 2.343 1.00 0.00 O ATOM 198 CB HIS A 13 -2.892 -2.444 -0.207 1.00 0.00 C ATOM 199 CG HIS A 13 -1.579 -3.125 0.047 1.00 0.00 C ATOM 200 ND1 HIS A 13 -0.580 -2.678 0.876 1.00 0.00 N ATOM 201 CD2 HIS A 13 -1.121 -4.257 -0.557 1.00 0.00 C ATOM 202 CE1 HIS A 13 0.457 -3.516 0.764 1.00 0.00 C ATOM 203 NE2 HIS A 13 0.171 -4.502 -0.096 1.00 0.00 N ATOM 0 H HIS A 13 -4.773 -1.059 0.127 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.425 -3.886 0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.143 -2.561 -1.261 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.768 -1.376 -0.025 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -0.621 -1.852 1.473 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.665 -4.860 -1.269 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.393 -3.412 1.293 1.00 0.00 H new ATOM 211 N HIS A 14 -3.878 -2.376 3.048 1.00 0.00 N ATOM 212 CA HIS A 14 -3.731 -2.660 4.476 1.00 0.00 C ATOM 213 C HIS A 14 -5.055 -2.975 5.178 1.00 0.00 C ATOM 214 O HIS A 14 -5.011 -3.552 6.261 1.00 0.00 O ATOM 215 CB HIS A 14 -2.983 -1.518 5.163 1.00 0.00 C ATOM 216 CG HIS A 14 -1.604 -1.364 4.601 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.588 -2.290 4.632 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.189 -0.332 3.818 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.416 -1.816 3.882 1.00 0.00 C ATOM 220 NE2 HIS A 14 0.090 -0.629 3.359 1.00 0.00 N ATOM 0 H HIS A 14 -4.118 -1.405 2.849 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.141 -3.573 4.560 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.537 -0.588 5.036 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.923 -1.710 6.234 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.753 0.561 3.592 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.357 -2.322 3.722 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.666 -0.054 2.744 1.00 0.00 H new ATOM 228 N GLN A 15 -6.219 -2.714 4.559 1.00 0.00 N ATOM 229 CA GLN A 15 -7.459 -3.375 4.943 1.00 0.00 C ATOM 230 C GLN A 15 -7.321 -4.887 4.759 1.00 0.00 C ATOM 231 O GLN A 15 -7.813 -5.641 5.588 1.00 0.00 O ATOM 232 CB GLN A 15 -8.612 -2.856 4.084 1.00 0.00 C ATOM 233 CG GLN A 15 -9.979 -3.267 4.625 1.00 0.00 C ATOM 234 CD GLN A 15 -10.368 -2.520 5.893 1.00 0.00 C ATOM 235 OE1 GLN A 15 -10.259 -1.303 5.957 1.00 0.00 O ATOM 236 NE2 GLN A 15 -10.824 -3.228 6.920 1.00 0.00 N ATOM 0 H GLN A 15 -6.318 -2.049 3.792 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.666 -3.159 5.991 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.559 -1.769 4.030 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.500 -3.232 3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.734 -3.090 3.860 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.976 -4.338 4.828 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.906 -4.242 6.844 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.092 -2.758 7.785 1.00 0.00 H new ATOM 245 N LYS A 16 -6.622 -5.299 3.693 1.00 0.00 N ATOM 246 CA LYS A 16 -6.246 -6.672 3.377 1.00 0.00 C ATOM 247 C LYS A 16 -4.956 -7.102 4.083 1.00 0.00 C ATOM 248 O LYS A 16 -4.593 -8.269 4.002 1.00 0.00 O ATOM 249 CB LYS A 16 -6.044 -6.781 1.863 1.00 0.00 C ATOM 250 CG LYS A 16 -7.361 -6.641 1.094 1.00 0.00 C ATOM 251 CD LYS A 16 -7.108 -6.591 -0.416 1.00 0.00 C ATOM 252 CE LYS A 16 -6.436 -7.828 -1.013 1.00 0.00 C ATOM 253 NZ LYS A 16 -7.229 -9.046 -0.808 1.00 0.00 N ATOM 0 H LYS A 16 -6.287 -4.639 2.991 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.044 -7.329 3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.349 -6.009 1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.587 -7.742 1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.016 -7.480 1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.877 -5.735 1.411 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.061 -6.438 -0.921 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.488 -5.721 -0.634 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.280 -7.674 -2.081 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.452 -7.957 -0.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.734 -9.858 -1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.357 -9.209 0.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.159 -8.935 -1.260 1.00 0.00 H new ATOM 277 N ASP B 1 17.754 4.946 -7.273 1.00 0.00 N ATOM 278 CA ASP B 1 17.921 4.369 -5.948 1.00 0.00 C ATOM 279 C ASP B 1 18.494 2.963 -6.058 1.00 0.00 C ATOM 280 O ASP B 1 17.929 2.103 -6.733 1.00 0.00 O ATOM 281 CB ASP B 1 16.573 4.330 -5.234 1.00 0.00 C ATOM 282 CG ASP B 1 16.159 5.725 -4.800 1.00 0.00 C ATOM 283 OD1 ASP B 1 16.826 6.226 -3.845 1.00 0.00 O ATOM 284 OD2 ASP B 1 15.250 6.293 -5.382 1.00 0.00 O ATOM 0 H1 ASP B 1 17.410 5.924 -7.185 1.00 0.00 H new ATOM 0 H2 ASP B 1 18.667 4.943 -7.770 1.00 0.00 H new ATOM 0 H3 ASP B 1 17.065 4.384 -7.812 1.00 0.00 H new ATOM 0 HA ASP B 1 18.614 4.985 -5.374 1.00 0.00 H new ATOM 0 HB2 ASP B 1 15.816 3.910 -5.896 1.00 0.00 H new ATOM 0 HB3 ASP B 1 16.634 3.676 -4.364 1.00 0.00 H new ATOM 289 N ALA B 2 19.613 2.741 -5.366 1.00 0.00 N ATOM 290 CA ALA B 2 20.338 1.488 -5.376 1.00 0.00 C ATOM 291 C ALA B 2 19.895 0.633 -4.190 1.00 0.00 C ATOM 292 O ALA B 2 18.893 -0.067 -4.309 1.00 0.00 O ATOM 293 CB ALA B 2 21.844 1.774 -5.423 1.00 0.00 C ATOM 0 H ALA B 2 20.043 3.450 -4.772 1.00 0.00 H new ATOM 0 HA ALA B 2 20.111 0.904 -6.268 1.00 0.00 H new ATOM 0 HB1 ALA B 2 22.393 0.832 -5.431 1.00 0.00 H new ATOM 0 HB2 ALA B 2 22.079 2.339 -6.325 1.00 0.00 H new ATOM 0 HB3 ALA B 2 22.132 2.355 -4.546 1.00 0.00 H new ATOM 299 N GLU B 3 20.654 0.663 -3.086 1.00 0.00 N ATOM 300 CA GLU B 3 20.746 -0.418 -2.109 1.00 0.00 C ATOM 301 C GLU B 3 19.407 -0.997 -1.662 1.00 0.00 C ATOM 302 O GLU B 3 19.276 -2.214 -1.628 1.00 0.00 O ATOM 303 CB GLU B 3 21.576 0.044 -0.901 1.00 0.00 C ATOM 304 CG GLU B 3 20.827 1.045 0.008 1.00 0.00 C ATOM 305 CD GLU B 3 21.765 1.628 1.049 1.00 0.00 C ATOM 306 OE1 GLU B 3 22.717 1.069 1.414 1.00 0.00 O ATOM 307 OE2 GLU B 3 21.362 2.807 1.507 1.00 0.00 O ATOM 0 H GLU B 3 21.236 1.466 -2.846 1.00 0.00 H new ATOM 0 HA GLU B 3 21.245 -1.242 -2.619 1.00 0.00 H new ATOM 0 HB2 GLU B 3 21.863 -0.827 -0.312 1.00 0.00 H new ATOM 0 HB3 GLU B 3 22.497 0.506 -1.257 1.00 0.00 H new ATOM 0 HG2 GLU B 3 20.403 1.847 -0.597 1.00 0.00 H new ATOM 0 HG3 GLU B 3 19.994 0.544 0.501 1.00 0.00 H new ATOM 314 N PHE B 4 18.426 -0.148 -1.337 1.00 0.00 N ATOM 315 CA PHE B 4 17.181 -0.570 -0.719 1.00 0.00 C ATOM 316 C PHE B 4 16.089 -0.823 -1.751 1.00 0.00 C ATOM 317 O PHE B 4 15.157 -1.555 -1.447 1.00 0.00 O ATOM 318 CB PHE B 4 16.706 0.495 0.271 1.00 0.00 C ATOM 319 CG PHE B 4 16.143 1.714 -0.424 1.00 0.00 C ATOM 320 CD1 PHE B 4 17.011 2.699 -0.917 1.00 0.00 C ATOM 321 CD2 PHE B 4 14.769 1.781 -0.713 1.00 0.00 C ATOM 322 CE1 PHE B 4 16.496 3.799 -1.621 1.00 0.00 C ATOM 323 CE2 PHE B 4 14.260 2.857 -1.457 1.00 0.00 C ATOM 324 CZ PHE B 4 15.118 3.884 -1.884 1.00 0.00 C ATOM 0 H PHE B 4 18.482 0.857 -1.500 1.00 0.00 H new ATOM 0 HA PHE B 4 17.375 -1.508 -0.198 1.00 0.00 H new ATOM 0 HB2 PHE B 4 15.945 0.068 0.924 1.00 0.00 H new ATOM 0 HB3 PHE B 4 17.539 0.794 0.907 1.00 0.00 H new ATOM 0 HD1 PHE B 4 18.075 2.611 -0.755 1.00 0.00 H new ATOM 0 HD2 PHE B 4 14.105 1.005 -0.363 1.00 0.00 H new ATOM 0 HE1 PHE B 4 17.159 4.581 -1.961 1.00 0.00 H new ATOM 0 HE2 PHE B 4 13.209 2.895 -1.701 1.00 0.00 H new ATOM 0 HZ PHE B 4 14.720 4.737 -2.413 1.00 0.00 H new ATOM 334 N ARG B 5 16.166 -0.205 -2.939 1.00 0.00 N ATOM 335 CA ARG B 5 15.130 -0.265 -3.955 1.00 0.00 C ATOM 336 C ARG B 5 15.303 -1.553 -4.764 1.00 0.00 C ATOM 337 O ARG B 5 15.540 -1.549 -5.967 1.00 0.00 O ATOM 338 CB ARG B 5 15.175 1.047 -4.748 1.00 0.00 C ATOM 339 CG ARG B 5 14.089 1.234 -5.814 1.00 0.00 C ATOM 340 CD ARG B 5 12.679 0.819 -5.371 1.00 0.00 C ATOM 341 NE ARG B 5 12.404 -0.601 -5.655 1.00 0.00 N ATOM 342 CZ ARG B 5 12.020 -1.098 -6.842 1.00 0.00 C ATOM 343 NH1 ARG B 5 11.848 -0.315 -7.911 1.00 0.00 N ATOM 344 NH2 ARG B 5 11.804 -2.409 -6.968 1.00 0.00 N ATOM 0 H ARG B 5 16.970 0.359 -3.216 1.00 0.00 H new ATOM 0 HA ARG B 5 14.121 -0.330 -3.547 1.00 0.00 H new ATOM 0 HB2 ARG B 5 15.108 1.875 -4.043 1.00 0.00 H new ATOM 0 HB3 ARG B 5 16.148 1.120 -5.234 1.00 0.00 H new ATOM 0 HG2 ARG B 5 14.068 2.282 -6.112 1.00 0.00 H new ATOM 0 HG3 ARG B 5 14.362 0.657 -6.697 1.00 0.00 H new ATOM 0 HD2 ARG B 5 12.566 1.003 -4.303 1.00 0.00 H new ATOM 0 HD3 ARG B 5 11.942 1.440 -5.881 1.00 0.00 H new ATOM 0 HE ARG B 5 12.515 -1.261 -4.886 1.00 0.00 H new ATOM 0 HH11 ARG B 5 12.009 0.690 -7.839 1.00 0.00 H new ATOM 0 HH12 ARG B 5 11.556 -0.722 -8.799 1.00 0.00 H new ATOM 0 HH21 ARG B 5 11.931 -3.026 -6.166 1.00 0.00 H new ATOM 0 HH22 ARG B 5 11.512 -2.794 -7.866 1.00 0.00 H new ATOM 358 N ARG B 6 15.212 -2.667 -4.037 1.00 0.00 N ATOM 359 CA ARG B 6 15.403 -4.028 -4.470 1.00 0.00 C ATOM 360 C ARG B 6 14.108 -4.576 -5.062 1.00 0.00 C ATOM 361 O ARG B 6 13.019 -4.056 -4.819 1.00 0.00 O ATOM 362 CB ARG B 6 15.867 -4.850 -3.258 1.00 0.00 C ATOM 363 CG ARG B 6 17.208 -4.411 -2.643 1.00 0.00 C ATOM 364 CD ARG B 6 18.428 -4.487 -3.569 1.00 0.00 C ATOM 365 NE ARG B 6 18.564 -3.287 -4.410 1.00 0.00 N ATOM 366 CZ ARG B 6 18.626 -3.249 -5.748 1.00 0.00 C ATOM 367 NH1 ARG B 6 18.624 -4.348 -6.503 1.00 0.00 N ATOM 368 NH2 ARG B 6 18.676 -2.074 -6.362 1.00 0.00 N ATOM 0 H ARG B 6 14.982 -2.622 -3.044 1.00 0.00 H new ATOM 0 HA ARG B 6 16.160 -4.084 -5.252 1.00 0.00 H new ATOM 0 HB2 ARG B 6 15.098 -4.797 -2.488 1.00 0.00 H new ATOM 0 HB3 ARG B 6 15.948 -5.895 -3.557 1.00 0.00 H new ATOM 0 HG2 ARG B 6 17.106 -3.384 -2.293 1.00 0.00 H new ATOM 0 HG3 ARG B 6 17.403 -5.029 -1.766 1.00 0.00 H new ATOM 0 HD2 ARG B 6 19.330 -4.612 -2.969 1.00 0.00 H new ATOM 0 HD3 ARG B 6 18.344 -5.367 -4.206 1.00 0.00 H new ATOM 0 HE ARG B 6 18.616 -2.392 -3.924 1.00 0.00 H new ATOM 0 HH11 ARG B 6 18.574 -5.268 -6.065 1.00 0.00 H new ATOM 0 HH12 ARG B 6 18.673 -4.269 -7.519 1.00 0.00 H new ATOM 0 HH21 ARG B 6 18.667 -1.212 -5.816 1.00 0.00 H new ATOM 0 HH22 ARG B 6 18.723 -2.032 -7.380 1.00 0.00 H new ATOM 382 N ASP B 7 14.253 -5.632 -5.858 1.00 0.00 N ATOM 383 CA ASP B 7 13.189 -6.251 -6.626 1.00 0.00 C ATOM 384 C ASP B 7 12.180 -7.008 -5.753 1.00 0.00 C ATOM 385 O ASP B 7 10.986 -6.972 -6.032 1.00 0.00 O ATOM 386 CB ASP B 7 13.868 -7.188 -7.627 1.00 0.00 C ATOM 387 CG ASP B 7 12.841 -7.985 -8.405 1.00 0.00 C ATOM 388 OD1 ASP B 7 12.420 -9.008 -7.965 1.00 0.00 O ATOM 389 OD2 ASP B 7 12.471 -7.448 -9.528 1.00 0.00 O ATOM 0 H ASP B 7 15.153 -6.095 -5.987 1.00 0.00 H new ATOM 0 HA ASP B 7 12.601 -5.483 -7.128 1.00 0.00 H new ATOM 0 HB2 ASP B 7 14.482 -6.607 -8.316 1.00 0.00 H new ATOM 0 HB3 ASP B 7 14.537 -7.867 -7.099 1.00 0.00 H new ATOM 394 N SER B 8 12.649 -7.703 -4.714 1.00 0.00 N ATOM 395 CA SER B 8 11.815 -8.473 -3.811 1.00 0.00 C ATOM 396 C SER B 8 11.261 -7.569 -2.718 1.00 0.00 C ATOM 397 O SER B 8 11.969 -6.717 -2.183 1.00 0.00 O ATOM 398 CB SER B 8 12.602 -9.637 -3.207 1.00 0.00 C ATOM 399 OG SER B 8 13.016 -10.525 -4.213 1.00 0.00 O ATOM 0 H SER B 8 13.641 -7.742 -4.479 1.00 0.00 H new ATOM 0 HA SER B 8 10.981 -8.891 -4.374 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.471 -9.256 -2.670 1.00 0.00 H new ATOM 0 HB3 SER B 8 11.983 -10.164 -2.481 1.00 0.00 H new ATOM 0 HG SER B 8 13.520 -11.263 -3.811 1.00 0.00 H new ATOM 405 N GLY B 9 9.987 -7.787 -2.384 1.00 0.00 N ATOM 406 CA GLY B 9 9.235 -7.061 -1.391 1.00 0.00 C ATOM 407 C GLY B 9 7.782 -7.118 -1.862 1.00 0.00 C ATOM 408 O GLY B 9 7.283 -8.201 -2.165 1.00 0.00 O ATOM 0 H GLY B 9 9.434 -8.518 -2.831 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.347 -7.513 -0.405 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.582 -6.031 -1.311 1.00 0.00 H new ATOM 412 N TYR B 10 7.064 -6.000 -1.980 1.00 0.00 N ATOM 413 CA TYR B 10 7.412 -4.645 -1.610 1.00 0.00 C ATOM 414 C TYR B 10 6.177 -3.747 -1.690 1.00 0.00 C ATOM 415 O TYR B 10 5.284 -3.951 -2.508 1.00 0.00 O ATOM 416 CB TYR B 10 8.514 -4.078 -2.525 1.00 0.00 C ATOM 417 CG TYR B 10 9.687 -3.434 -1.810 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.505 -2.621 -0.676 1.00 0.00 C ATOM 419 CD2 TYR B 10 10.983 -3.644 -2.306 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.596 -2.020 -0.043 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.090 -3.050 -1.678 1.00 0.00 C ATOM 422 CZ TYR B 10 11.896 -2.232 -0.539 1.00 0.00 C ATOM 423 OH TYR B 10 12.949 -1.669 0.108 1.00 0.00 O ATOM 0 H TYR B 10 6.127 -6.036 -2.381 1.00 0.00 H new ATOM 0 HA TYR B 10 7.789 -4.667 -0.588 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.892 -4.885 -3.153 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.066 -3.340 -3.190 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.509 -2.460 -0.290 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.130 -4.266 -3.176 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.442 -1.395 0.824 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.085 -3.217 -2.063 1.00 0.00 H new ATOM 0 HH TYR B 10 13.712 -1.604 -0.504 1.00 0.00 H new ATOM 433 N GLU B 11 6.201 -2.686 -0.888 1.00 0.00 N ATOM 434 CA GLU B 11 5.443 -1.479 -1.088 1.00 0.00 C ATOM 435 C GLU B 11 6.349 -0.289 -0.718 1.00 0.00 C ATOM 436 O GLU B 11 6.141 0.372 0.296 1.00 0.00 O ATOM 437 CB GLU B 11 4.158 -1.558 -0.272 1.00 0.00 C ATOM 438 CG GLU B 11 3.192 -0.507 -0.798 1.00 0.00 C ATOM 439 CD GLU B 11 2.183 -0.025 0.222 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.895 -0.854 1.189 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.753 1.075 0.135 1.00 0.00 O ATOM 0 H GLU B 11 6.778 -2.654 -0.048 1.00 0.00 H new ATOM 0 HA GLU B 11 5.135 -1.345 -2.125 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.718 -2.552 -0.352 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.368 -1.386 0.784 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.764 0.348 -1.158 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.658 -0.917 -1.655 1.00 0.00 H new ATOM 448 N VAL B 12 7.374 -0.066 -1.554 1.00 0.00 N ATOM 449 CA VAL B 12 8.496 0.866 -1.434 1.00 0.00 C ATOM 450 C VAL B 12 8.104 2.230 -0.865 1.00 0.00 C ATOM 451 O VAL B 12 8.861 2.800 -0.086 1.00 0.00 O ATOM 452 CB VAL B 12 9.136 1.050 -2.834 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.146 2.206 -2.898 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.873 -0.216 -3.287 1.00 0.00 C ATOM 0 H VAL B 12 7.440 -0.594 -2.424 1.00 0.00 H new ATOM 0 HA VAL B 12 9.202 0.433 -0.725 1.00 0.00 H new ATOM 0 HB VAL B 12 8.295 1.273 -3.490 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.554 2.277 -3.906 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.646 3.140 -2.642 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.955 2.022 -2.191 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.309 -0.050 -4.272 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.664 -0.451 -2.575 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.171 -1.048 -3.336 1.00 0.00 H new ATOM 464 N HIS B 13 6.957 2.770 -1.287 1.00 0.00 N ATOM 465 CA HIS B 13 6.603 4.162 -1.056 1.00 0.00 C ATOM 466 C HIS B 13 6.062 4.456 0.349 1.00 0.00 C ATOM 467 O HIS B 13 5.767 5.612 0.640 1.00 0.00 O ATOM 468 CB HIS B 13 5.713 4.653 -2.200 1.00 0.00 C ATOM 469 CG HIS B 13 6.492 4.668 -3.485 1.00 0.00 C ATOM 470 ND1 HIS B 13 6.324 3.842 -4.571 1.00 0.00 N ATOM 471 CD2 HIS B 13 7.622 5.404 -3.707 1.00 0.00 C ATOM 472 CE1 HIS B 13 7.336 4.074 -5.420 1.00 0.00 C ATOM 473 NE2 HIS B 13 8.156 5.019 -4.934 1.00 0.00 N ATOM 0 H HIS B 13 6.248 2.246 -1.801 1.00 0.00 H new ATOM 0 HA HIS B 13 7.520 4.752 -1.069 1.00 0.00 H new ATOM 0 HB2 HIS B 13 4.843 4.004 -2.300 1.00 0.00 H new ATOM 0 HB3 HIS B 13 5.341 5.653 -1.979 1.00 0.00 H new ATOM 0 HD2 HIS B 13 8.030 6.154 -3.046 1.00 0.00 H new ATOM 0 HE1 HIS B 13 7.472 3.570 -6.365 1.00 0.00 H new ATOM 0 HE2 HIS B 13 9.001 5.382 -5.375 1.00 0.00 H new ATOM 481 N HIS B 14 6.038 3.462 1.249 1.00 0.00 N ATOM 482 CA HIS B 14 6.165 3.724 2.683 1.00 0.00 C ATOM 483 C HIS B 14 6.766 2.544 3.467 1.00 0.00 C ATOM 484 O HIS B 14 7.003 2.689 4.661 1.00 0.00 O ATOM 485 CB HIS B 14 4.873 4.275 3.310 1.00 0.00 C ATOM 486 CG HIS B 14 3.754 3.287 3.408 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.351 2.634 4.547 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.927 2.894 2.396 1.00 0.00 C ATOM 489 CE1 HIS B 14 2.308 1.858 4.224 1.00 0.00 C ATOM 490 NE2 HIS B 14 2.011 1.989 2.924 1.00 0.00 N ATOM 0 H HIS B 14 5.932 2.477 1.008 1.00 0.00 H new ATOM 0 HA HIS B 14 6.897 4.527 2.769 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.100 4.646 4.309 1.00 0.00 H new ATOM 0 HB3 HIS B 14 4.535 5.128 2.722 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.770 2.724 5.472 1.00 0.00 H new ATOM 0 HD2 HIS B 14 2.975 3.226 1.369 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.780 1.217 4.915 1.00 0.00 H new ATOM 498 N GLN B 15 7.093 1.407 2.835 1.00 0.00 N ATOM 499 CA GLN B 15 7.981 0.415 3.427 1.00 0.00 C ATOM 500 C GLN B 15 9.429 0.824 3.208 1.00 0.00 C ATOM 501 O GLN B 15 9.800 1.268 2.126 1.00 0.00 O ATOM 502 CB GLN B 15 7.794 -0.971 2.823 1.00 0.00 C ATOM 503 CG GLN B 15 6.414 -1.550 3.127 1.00 0.00 C ATOM 504 CD GLN B 15 6.261 -2.980 2.625 1.00 0.00 C ATOM 505 OE1 GLN B 15 7.021 -3.451 1.788 1.00 0.00 O ATOM 506 NE2 GLN B 15 5.274 -3.694 3.152 1.00 0.00 N ATOM 0 H GLN B 15 6.749 1.157 1.908 1.00 0.00 H new ATOM 0 HA GLN B 15 7.734 0.370 4.488 1.00 0.00 H new ATOM 0 HB2 GLN B 15 7.934 -0.917 1.743 1.00 0.00 H new ATOM 0 HB3 GLN B 15 8.561 -1.641 3.211 1.00 0.00 H new ATOM 0 HG2 GLN B 15 6.241 -1.525 4.203 1.00 0.00 H new ATOM 0 HG3 GLN B 15 5.650 -0.923 2.667 1.00 0.00 H new ATOM 0 HE21 GLN B 15 4.656 -3.275 3.847 1.00 0.00 H new ATOM 0 HE22 GLN B 15 5.133 -4.662 2.862 1.00 0.00 H new ATOM 515 N LYS B 16 10.247 0.604 4.233 1.00 0.00 N ATOM 516 CA LYS B 16 11.653 0.978 4.305 1.00 0.00 C ATOM 517 C LYS B 16 12.496 0.268 3.235 1.00 0.00 C ATOM 518 O LYS B 16 13.419 0.851 2.675 1.00 0.00 O ATOM 519 CB LYS B 16 12.140 0.617 5.716 1.00 0.00 C ATOM 520 CG LYS B 16 11.535 1.533 6.792 1.00 0.00 C ATOM 521 CD LYS B 16 11.859 1.077 8.217 1.00 0.00 C ATOM 522 CE LYS B 16 13.371 0.979 8.423 1.00 0.00 C ATOM 523 NZ LYS B 16 13.710 0.746 9.832 1.00 0.00 N ATOM 0 H LYS B 16 9.928 0.135 5.081 1.00 0.00 H new ATOM 0 HA LYS B 16 11.764 2.045 4.112 1.00 0.00 H new ATOM 0 HB2 LYS B 16 11.879 -0.419 5.935 1.00 0.00 H new ATOM 0 HB3 LYS B 16 13.227 0.686 5.752 1.00 0.00 H new ATOM 0 HG2 LYS B 16 11.906 2.548 6.648 1.00 0.00 H new ATOM 0 HG3 LYS B 16 10.453 1.568 6.665 1.00 0.00 H new ATOM 0 HD2 LYS B 16 11.434 1.779 8.934 1.00 0.00 H new ATOM 0 HD3 LYS B 16 11.397 0.108 8.408 1.00 0.00 H new ATOM 0 HE2 LYS B 16 13.770 0.168 7.813 1.00 0.00 H new ATOM 0 HE3 LYS B 16 13.846 1.899 8.081 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 14.743 0.685 9.935 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 13.350 1.532 10.410 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 13.277 -0.144 10.151 1.00 0.00 H new