USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 175:sc= -0.253 (180deg=-0.315) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.0303 (180deg=-0.223) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0294 (180deg=-0.298) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.19 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.656 X(o=-0.66,f=-0.26) USER MOD Single : A 40 CYS SG : rot 180:sc= -2.55! USER MOD Single : A 41 HIS : no HD1:sc= -1.61 X(o=-1.6,f=-1.9!) USER MOD Single : A 45 ASN : amide:sc= -1.48 K(o=-1.5,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.543 -35.992 8.859 1.00 0.00 N ATOM 2 CA ARG A 1 -1.803 -34.985 9.919 1.00 0.00 C ATOM 3 C ARG A 1 -1.965 -33.584 9.330 1.00 0.00 C ATOM 4 O ARG A 1 -2.400 -32.663 10.019 1.00 0.00 O ATOM 5 CB ARG A 1 -0.671 -34.991 10.955 1.00 0.00 C ATOM 6 CG ARG A 1 0.689 -34.604 10.398 1.00 0.00 C ATOM 7 CD ARG A 1 1.783 -34.795 11.437 1.00 0.00 C ATOM 8 NE ARG A 1 3.103 -34.439 10.924 1.00 0.00 N ATOM 9 CZ ARG A 1 4.246 -34.941 11.390 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.236 -35.822 12.385 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.399 -34.560 10.859 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.354 -36.916 9.297 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.375 -36.066 8.239 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.718 -35.700 8.298 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.737 -35.257 10.410 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.929 -34.305 11.762 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.601 -35.986 11.394 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.910 -35.208 9.518 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.669 -33.564 10.074 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.560 -34.186 12.313 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.792 -35.834 11.766 1.00 0.00 H new ATOM 0 HE ARG A 1 3.153 -33.764 10.161 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.350 -36.117 12.796 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.114 -36.203 12.738 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.410 -33.884 10.095 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.275 -34.943 11.214 1.00 0.00 H new ATOM 27 N VAL A 2 -1.627 -33.425 8.055 1.00 0.00 N ATOM 28 CA VAL A 2 -1.704 -32.124 7.404 1.00 0.00 C ATOM 29 C VAL A 2 -3.122 -31.859 6.904 1.00 0.00 C ATOM 30 O VAL A 2 -3.457 -32.119 5.746 1.00 0.00 O ATOM 31 CB VAL A 2 -0.703 -32.015 6.232 1.00 0.00 C ATOM 32 CG1 VAL A 2 -0.761 -30.638 5.589 1.00 0.00 C ATOM 33 CG2 VAL A 2 0.709 -32.317 6.709 1.00 0.00 C ATOM 0 H VAL A 2 -1.298 -34.180 7.453 1.00 0.00 H new ATOM 0 HA VAL A 2 -1.439 -31.371 8.146 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.984 -32.752 5.480 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.046 -30.590 4.767 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.766 -30.457 5.207 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.513 -29.879 6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.401 -32.236 5.871 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.992 -31.604 7.484 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.748 -33.328 7.115 1.00 0.00 H new ATOM 43 N GLN A 3 -3.956 -31.362 7.800 1.00 0.00 N ATOM 44 CA GLN A 3 -5.336 -31.040 7.474 1.00 0.00 C ATOM 45 C GLN A 3 -5.504 -29.532 7.305 1.00 0.00 C ATOM 46 O GLN A 3 -4.530 -28.784 7.410 1.00 0.00 O ATOM 47 CB GLN A 3 -6.263 -31.550 8.577 1.00 0.00 C ATOM 48 CG GLN A 3 -6.127 -33.040 8.840 1.00 0.00 C ATOM 49 CD GLN A 3 -6.954 -33.507 10.019 1.00 0.00 C ATOM 50 OE1 GLN A 3 -7.188 -32.757 10.971 1.00 0.00 O ATOM 51 NE2 GLN A 3 -7.405 -34.749 9.967 1.00 0.00 N ATOM 0 H GLN A 3 -3.699 -31.171 8.768 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.598 -31.527 6.534 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.053 -31.006 9.498 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -7.295 -31.330 8.304 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.430 -33.590 7.949 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.079 -33.278 9.021 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.189 -35.337 9.162 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.969 -35.119 10.732 1.00 0.00 H new ATOM 60 N GLY A 4 -6.731 -29.088 7.059 1.00 0.00 N ATOM 61 CA GLY A 4 -6.993 -27.664 6.927 1.00 0.00 C ATOM 62 C GLY A 4 -6.610 -26.893 8.177 1.00 0.00 C ATOM 63 O GLY A 4 -6.082 -25.785 8.100 1.00 0.00 O ATOM 0 H GLY A 4 -7.549 -29.687 6.948 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.437 -27.271 6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.051 -27.509 6.716 1.00 0.00 H new ATOM 67 N ARG A 5 -6.851 -27.501 9.333 1.00 0.00 N ATOM 68 CA ARG A 5 -6.520 -26.883 10.610 1.00 0.00 C ATOM 69 C ARG A 5 -5.024 -26.980 10.906 1.00 0.00 C ATOM 70 O ARG A 5 -4.540 -26.425 11.888 1.00 0.00 O ATOM 71 CB ARG A 5 -7.348 -27.518 11.741 1.00 0.00 C ATOM 72 CG ARG A 5 -7.237 -29.038 11.849 1.00 0.00 C ATOM 73 CD ARG A 5 -5.984 -29.480 12.591 1.00 0.00 C ATOM 74 NE ARG A 5 -5.937 -28.951 13.952 1.00 0.00 N ATOM 75 CZ ARG A 5 -4.919 -29.139 14.791 1.00 0.00 C ATOM 76 NH1 ARG A 5 -3.893 -29.902 14.439 1.00 0.00 N ATOM 77 NH2 ARG A 5 -4.937 -28.576 15.993 1.00 0.00 N ATOM 0 H ARG A 5 -7.276 -28.425 9.411 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.771 -25.824 10.549 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.038 -27.078 12.689 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.396 -27.255 11.595 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.116 -29.428 12.363 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.235 -29.471 10.849 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.948 -30.569 12.624 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.102 -29.148 12.043 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.733 -28.404 14.280 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.880 -30.348 13.522 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.116 -30.042 15.085 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.730 -28.000 16.274 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.158 -28.720 16.635 1.00 0.00 H new ATOM 91 N TRP A 6 -4.300 -27.690 10.053 1.00 0.00 N ATOM 92 CA TRP A 6 -2.861 -27.850 10.216 1.00 0.00 C ATOM 93 C TRP A 6 -2.129 -26.820 9.361 1.00 0.00 C ATOM 94 O TRP A 6 -1.099 -26.278 9.758 1.00 0.00 O ATOM 95 CB TRP A 6 -2.442 -29.271 9.822 1.00 0.00 C ATOM 96 CG TRP A 6 -1.000 -29.588 10.089 1.00 0.00 C ATOM 97 CD1 TRP A 6 0.064 -29.335 9.270 1.00 0.00 C ATOM 98 CD2 TRP A 6 -0.466 -30.240 11.249 1.00 0.00 C ATOM 99 NE1 TRP A 6 1.225 -29.780 9.852 1.00 0.00 N ATOM 100 CE2 TRP A 6 0.927 -30.338 11.068 1.00 0.00 C ATOM 101 CE3 TRP A 6 -1.029 -30.746 12.425 1.00 0.00 C ATOM 102 CZ2 TRP A 6 1.762 -30.922 12.017 1.00 0.00 C ATOM 103 CZ3 TRP A 6 -0.198 -31.326 13.365 1.00 0.00 C ATOM 104 CH2 TRP A 6 1.183 -31.408 13.158 1.00 0.00 C ATOM 0 H TRP A 6 -4.686 -28.166 9.238 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.597 -27.690 11.261 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.064 -29.984 10.363 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.643 -29.415 8.760 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.001 -28.855 8.305 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.158 -29.707 9.446 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.094 -30.685 12.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.828 -30.989 11.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.622 -31.723 14.275 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.805 -31.864 13.914 1.00 0.00 H new ATOM 115 N LYS A 7 -2.689 -26.537 8.192 1.00 0.00 N ATOM 116 CA LYS A 7 -2.104 -25.566 7.275 1.00 0.00 C ATOM 117 C LYS A 7 -2.559 -24.151 7.619 1.00 0.00 C ATOM 118 O LYS A 7 -2.425 -23.226 6.817 1.00 0.00 O ATOM 119 CB LYS A 7 -2.483 -25.901 5.833 1.00 0.00 C ATOM 120 CG LYS A 7 -1.968 -27.257 5.370 1.00 0.00 C ATOM 121 CD LYS A 7 -2.391 -27.573 3.940 1.00 0.00 C ATOM 122 CE LYS A 7 -1.714 -26.661 2.927 1.00 0.00 C ATOM 123 NZ LYS A 7 -0.236 -26.827 2.920 1.00 0.00 N ATOM 0 H LYS A 7 -3.550 -26.967 7.855 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.020 -25.614 7.377 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.569 -25.881 5.737 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.090 -25.127 5.173 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.880 -27.274 5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.341 -28.033 6.038 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.148 -28.611 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.473 -27.472 3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.106 -26.872 1.932 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.960 -25.624 3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.160 -26.376 2.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.167 -26.382 3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.000 -27.840 2.915 1.00 0.00 H new ATOM 137 N VAL A 8 -3.084 -23.991 8.826 1.00 0.00 N ATOM 138 CA VAL A 8 -3.556 -22.696 9.300 1.00 0.00 C ATOM 139 C VAL A 8 -2.376 -21.755 9.555 1.00 0.00 C ATOM 140 O VAL A 8 -2.539 -20.537 9.626 1.00 0.00 O ATOM 141 CB VAL A 8 -4.402 -22.846 10.588 1.00 0.00 C ATOM 142 CG1 VAL A 8 -3.543 -23.293 11.763 1.00 0.00 C ATOM 143 CG2 VAL A 8 -5.130 -21.550 10.911 1.00 0.00 C ATOM 0 H VAL A 8 -3.195 -24.748 9.500 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.189 -22.268 8.523 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.148 -23.620 10.408 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.165 -23.389 12.653 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.086 -24.256 11.534 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.762 -22.554 11.945 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.718 -21.680 11.820 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.403 -20.752 11.060 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.792 -21.289 10.085 1.00 0.00 H new ATOM 153 N ARG A 9 -1.178 -22.327 9.662 1.00 0.00 N ATOM 154 CA ARG A 9 0.027 -21.547 9.872 1.00 0.00 C ATOM 155 C ARG A 9 0.278 -20.638 8.672 1.00 0.00 C ATOM 156 O ARG A 9 0.809 -19.536 8.810 1.00 0.00 O ATOM 157 CB ARG A 9 1.217 -22.480 10.103 1.00 0.00 C ATOM 158 CG ARG A 9 2.525 -21.746 10.311 1.00 0.00 C ATOM 159 CD ARG A 9 3.685 -22.704 10.526 1.00 0.00 C ATOM 160 NE ARG A 9 3.992 -23.485 9.326 1.00 0.00 N ATOM 161 CZ ARG A 9 4.718 -24.603 9.331 1.00 0.00 C ATOM 162 NH1 ARG A 9 5.168 -25.102 10.475 1.00 0.00 N ATOM 163 NH2 ARG A 9 4.992 -25.223 8.192 1.00 0.00 N ATOM 0 H ARG A 9 -1.022 -23.333 9.606 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.100 -20.922 10.756 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.016 -23.104 10.974 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.316 -23.149 9.248 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.730 -21.117 9.445 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.437 -21.084 11.172 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.568 -22.140 10.825 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.447 -23.381 11.346 1.00 0.00 H new ATOM 0 HE ARG A 9 3.628 -23.154 8.432 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.959 -24.630 11.355 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.723 -25.958 10.475 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.647 -24.845 7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.548 -26.078 8.198 1.00 0.00 H new ATOM 177 N ALA A 10 -0.132 -21.104 7.496 1.00 0.00 N ATOM 178 CA ALA A 10 -0.020 -20.317 6.277 1.00 0.00 C ATOM 179 C ALA A 10 -0.905 -19.078 6.356 1.00 0.00 C ATOM 180 O ALA A 10 -0.569 -18.028 5.806 1.00 0.00 O ATOM 181 CB ALA A 10 -0.389 -21.158 5.063 1.00 0.00 C ATOM 0 H ALA A 10 -0.546 -22.027 7.364 1.00 0.00 H new ATOM 0 HA ALA A 10 1.016 -19.994 6.171 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.300 -20.553 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.283 -22.013 4.995 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.415 -21.511 5.163 1.00 0.00 H new ATOM 187 N SER A 11 -2.031 -19.202 7.050 1.00 0.00 N ATOM 188 CA SER A 11 -2.944 -18.082 7.232 1.00 0.00 C ATOM 189 C SER A 11 -2.297 -17.007 8.102 1.00 0.00 C ATOM 190 O SER A 11 -2.351 -15.819 7.781 1.00 0.00 O ATOM 191 CB SER A 11 -4.251 -18.563 7.865 1.00 0.00 C ATOM 192 OG SER A 11 -4.815 -19.637 7.128 1.00 0.00 O ATOM 0 H SER A 11 -2.333 -20.068 7.496 1.00 0.00 H new ATOM 0 HA SER A 11 -3.167 -17.651 6.256 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.066 -18.881 8.891 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.961 -17.737 7.910 1.00 0.00 H new ATOM 0 HG SER A 11 -5.648 -19.925 7.556 1.00 0.00 H new ATOM 198 N PHE A 12 -1.664 -17.431 9.192 1.00 0.00 N ATOM 199 CA PHE A 12 -0.964 -16.503 10.075 1.00 0.00 C ATOM 200 C PHE A 12 0.237 -15.896 9.369 1.00 0.00 C ATOM 201 O PHE A 12 0.573 -14.734 9.588 1.00 0.00 O ATOM 202 CB PHE A 12 -0.513 -17.198 11.359 1.00 0.00 C ATOM 203 CG PHE A 12 -1.646 -17.538 12.285 1.00 0.00 C ATOM 204 CD1 PHE A 12 -2.070 -16.629 13.239 1.00 0.00 C ATOM 205 CD2 PHE A 12 -2.289 -18.762 12.199 1.00 0.00 C ATOM 206 CE1 PHE A 12 -3.114 -16.933 14.090 1.00 0.00 C ATOM 207 CE2 PHE A 12 -3.333 -19.072 13.048 1.00 0.00 C ATOM 208 CZ PHE A 12 -3.746 -18.156 13.996 1.00 0.00 C ATOM 0 H PHE A 12 -1.621 -18.407 9.484 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.661 -15.708 10.339 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.021 -18.112 11.100 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.193 -16.554 11.883 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.578 -15.671 13.319 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.970 -19.482 11.460 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.436 -16.214 14.829 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.826 -20.030 12.971 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.562 -18.397 14.662 1.00 0.00 H new ATOM 218 N PHE A 13 0.874 -16.692 8.521 1.00 0.00 N ATOM 219 CA PHE A 13 2.006 -16.230 7.732 1.00 0.00 C ATOM 220 C PHE A 13 1.562 -15.148 6.749 1.00 0.00 C ATOM 221 O PHE A 13 2.291 -14.185 6.491 1.00 0.00 O ATOM 222 CB PHE A 13 2.637 -17.408 6.986 1.00 0.00 C ATOM 223 CG PHE A 13 3.859 -17.044 6.193 1.00 0.00 C ATOM 224 CD1 PHE A 13 3.831 -17.047 4.808 1.00 0.00 C ATOM 225 CD2 PHE A 13 5.038 -16.700 6.835 1.00 0.00 C ATOM 226 CE1 PHE A 13 4.954 -16.712 4.078 1.00 0.00 C ATOM 227 CE2 PHE A 13 6.164 -16.365 6.111 1.00 0.00 C ATOM 228 CZ PHE A 13 6.122 -16.372 4.731 1.00 0.00 C ATOM 0 H PHE A 13 0.623 -17.668 8.362 1.00 0.00 H new ATOM 0 HA PHE A 13 2.751 -15.800 8.401 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.901 -18.182 7.707 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.895 -17.839 6.314 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.920 -17.315 4.293 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.076 -16.694 7.914 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.919 -16.716 2.999 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.077 -16.098 6.623 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.003 -16.112 4.162 1.00 0.00 H new ATOM 238 N LYS A 14 0.359 -15.305 6.212 1.00 0.00 N ATOM 239 CA LYS A 14 -0.205 -14.313 5.310 1.00 0.00 C ATOM 240 C LYS A 14 -0.511 -13.030 6.075 1.00 0.00 C ATOM 241 O LYS A 14 -0.184 -11.938 5.622 1.00 0.00 O ATOM 242 CB LYS A 14 -1.473 -14.847 4.637 1.00 0.00 C ATOM 243 CG LYS A 14 -2.032 -13.914 3.574 1.00 0.00 C ATOM 244 CD LYS A 14 -3.270 -14.493 2.908 1.00 0.00 C ATOM 245 CE LYS A 14 -3.797 -13.562 1.827 1.00 0.00 C ATOM 246 NZ LYS A 14 -5.032 -14.084 1.188 1.00 0.00 N ATOM 0 H LYS A 14 -0.243 -16.109 6.386 1.00 0.00 H new ATOM 0 HA LYS A 14 0.526 -14.097 4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.255 -15.814 4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.235 -15.017 5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.279 -12.954 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.269 -13.724 2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.032 -15.463 2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.044 -14.661 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.001 -12.583 2.261 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.029 -13.420 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.354 -13.417 0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.833 -15.006 0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.775 -14.195 1.907 1.00 0.00 H new ATOM 260 N GLU A 15 -1.111 -13.178 7.252 1.00 0.00 N ATOM 261 CA GLU A 15 -1.426 -12.038 8.109 1.00 0.00 C ATOM 262 C GLU A 15 -0.156 -11.348 8.601 1.00 0.00 C ATOM 263 O GLU A 15 -0.154 -10.145 8.874 1.00 0.00 O ATOM 264 CB GLU A 15 -2.261 -12.490 9.309 1.00 0.00 C ATOM 265 CG GLU A 15 -3.675 -12.906 8.946 1.00 0.00 C ATOM 266 CD GLU A 15 -4.459 -11.778 8.313 1.00 0.00 C ATOM 267 OE1 GLU A 15 -4.766 -11.860 7.107 1.00 0.00 O ATOM 268 OE2 GLU A 15 -4.769 -10.794 9.020 1.00 0.00 O ATOM 0 H GLU A 15 -1.390 -14.081 7.636 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.999 -11.326 7.516 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.759 -13.326 9.795 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.306 -11.679 10.036 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.638 -13.751 8.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.193 -13.247 9.842 1.00 0.00 H new ATOM 275 N ALA A 16 0.914 -12.117 8.716 1.00 0.00 N ATOM 276 CA ALA A 16 2.185 -11.603 9.197 1.00 0.00 C ATOM 277 C ALA A 16 2.823 -10.658 8.185 1.00 0.00 C ATOM 278 O ALA A 16 3.207 -9.539 8.521 1.00 0.00 O ATOM 279 CB ALA A 16 3.126 -12.756 9.518 1.00 0.00 C ATOM 0 H ALA A 16 0.926 -13.109 8.480 1.00 0.00 H new ATOM 0 HA ALA A 16 1.997 -11.033 10.107 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.076 -12.361 9.878 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.680 -13.386 10.288 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.296 -13.348 8.619 1.00 0.00 H new ATOM 285 N ALA A 17 2.913 -11.104 6.938 1.00 0.00 N ATOM 286 CA ALA A 17 3.563 -10.321 5.894 1.00 0.00 C ATOM 287 C ALA A 17 2.552 -9.490 5.107 1.00 0.00 C ATOM 288 O ALA A 17 2.885 -8.908 4.074 1.00 0.00 O ATOM 289 CB ALA A 17 4.340 -11.235 4.958 1.00 0.00 C ATOM 0 H ALA A 17 2.545 -12.002 6.625 1.00 0.00 H new ATOM 0 HA ALA A 17 4.257 -9.632 6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.821 -10.638 4.183 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.099 -11.775 5.524 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.657 -11.948 4.496 1.00 0.00 H new ATOM 295 N ALA A 18 1.324 -9.430 5.613 1.00 0.00 N ATOM 296 CA ALA A 18 0.242 -8.715 4.946 1.00 0.00 C ATOM 297 C ALA A 18 0.579 -7.245 4.750 1.00 0.00 C ATOM 298 O ALA A 18 0.459 -6.719 3.648 1.00 0.00 O ATOM 299 CB ALA A 18 -1.052 -8.854 5.735 1.00 0.00 C ATOM 0 H ALA A 18 1.052 -9.873 6.491 1.00 0.00 H new ATOM 0 HA ALA A 18 0.110 -9.163 3.961 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.850 -8.315 5.224 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.319 -9.908 5.813 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.916 -8.439 6.734 1.00 0.00 H new ATOM 305 N LYS A 19 1.014 -6.594 5.825 1.00 0.00 N ATOM 306 CA LYS A 19 1.365 -5.177 5.788 1.00 0.00 C ATOM 307 C LYS A 19 2.426 -4.902 4.723 1.00 0.00 C ATOM 308 O LYS A 19 2.346 -3.918 3.990 1.00 0.00 O ATOM 309 CB LYS A 19 1.877 -4.729 7.159 1.00 0.00 C ATOM 310 CG LYS A 19 2.207 -3.248 7.243 1.00 0.00 C ATOM 311 CD LYS A 19 2.767 -2.885 8.609 1.00 0.00 C ATOM 312 CE LYS A 19 2.991 -1.387 8.748 1.00 0.00 C ATOM 313 NZ LYS A 19 1.722 -0.621 8.637 1.00 0.00 N ATOM 0 H LYS A 19 1.133 -7.029 6.740 1.00 0.00 H new ATOM 0 HA LYS A 19 0.469 -4.611 5.533 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.125 -4.966 7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.769 -5.304 7.408 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.931 -2.990 6.470 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.309 -2.661 7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.080 -3.223 9.385 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.709 -3.410 8.767 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.457 -1.178 9.711 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.685 -1.051 7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.866 0.343 9.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.430 -0.576 7.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.981 -1.094 9.194 1.00 0.00 H new ATOM 327 N GLU A 20 3.406 -5.791 4.635 1.00 0.00 N ATOM 328 CA GLU A 20 4.499 -5.641 3.685 1.00 0.00 C ATOM 329 C GLU A 20 4.010 -5.841 2.253 1.00 0.00 C ATOM 330 O GLU A 20 4.231 -4.999 1.382 1.00 0.00 O ATOM 331 CB GLU A 20 5.607 -6.648 4.003 1.00 0.00 C ATOM 332 CG GLU A 20 6.789 -6.575 3.051 1.00 0.00 C ATOM 333 CD GLU A 20 7.450 -5.213 3.054 1.00 0.00 C ATOM 334 OE1 GLU A 20 8.183 -4.907 4.018 1.00 0.00 O ATOM 335 OE2 GLU A 20 7.245 -4.441 2.099 1.00 0.00 O ATOM 0 H GLU A 20 3.466 -6.629 5.214 1.00 0.00 H new ATOM 0 HA GLU A 20 4.893 -4.629 3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.960 -6.478 5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.190 -7.655 3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.522 -7.332 3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.454 -6.811 2.041 1.00 0.00 H new ATOM 342 N ALA A 21 3.326 -6.951 2.026 1.00 0.00 N ATOM 343 CA ALA A 21 2.894 -7.324 0.687 1.00 0.00 C ATOM 344 C ALA A 21 1.743 -6.447 0.197 1.00 0.00 C ATOM 345 O ALA A 21 1.460 -6.393 -1.001 1.00 0.00 O ATOM 346 CB ALA A 21 2.509 -8.793 0.664 1.00 0.00 C ATOM 0 H ALA A 21 3.057 -7.612 2.754 1.00 0.00 H new ATOM 0 HA ALA A 21 3.727 -7.163 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.186 -9.069 -0.340 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.369 -9.399 0.948 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.695 -8.967 1.368 1.00 0.00 H new ATOM 352 N ALA A 22 1.082 -5.759 1.124 1.00 0.00 N ATOM 353 CA ALA A 22 0.002 -4.840 0.778 1.00 0.00 C ATOM 354 C ALA A 22 0.504 -3.745 -0.152 1.00 0.00 C ATOM 355 O ALA A 22 -0.206 -3.321 -1.067 1.00 0.00 O ATOM 356 CB ALA A 22 -0.608 -4.232 2.029 1.00 0.00 C ATOM 0 H ALA A 22 1.276 -5.821 2.123 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.770 -5.407 0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.411 -3.550 1.748 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.009 -5.025 2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.158 -3.684 2.578 1.00 0.00 H new ATOM 362 N ALA A 23 1.737 -3.307 0.075 1.00 0.00 N ATOM 363 CA ALA A 23 2.356 -2.294 -0.763 1.00 0.00 C ATOM 364 C ALA A 23 2.564 -2.826 -2.176 1.00 0.00 C ATOM 365 O ALA A 23 2.404 -2.096 -3.155 1.00 0.00 O ATOM 366 CB ALA A 23 3.679 -1.845 -0.164 1.00 0.00 C ATOM 0 H ALA A 23 2.328 -3.641 0.837 1.00 0.00 H new ATOM 0 HA ALA A 23 1.690 -1.433 -0.813 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.129 -1.086 -0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.506 -1.427 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.351 -2.699 -0.086 1.00 0.00 H new ATOM 372 N LYS A 24 2.905 -4.106 -2.269 1.00 0.00 N ATOM 373 CA LYS A 24 3.106 -4.754 -3.556 1.00 0.00 C ATOM 374 C LYS A 24 1.779 -4.882 -4.299 1.00 0.00 C ATOM 375 O LYS A 24 1.610 -4.337 -5.389 1.00 0.00 O ATOM 376 CB LYS A 24 3.746 -6.133 -3.361 1.00 0.00 C ATOM 377 CG LYS A 24 4.054 -6.854 -4.664 1.00 0.00 C ATOM 378 CD LYS A 24 5.009 -6.048 -5.528 1.00 0.00 C ATOM 379 CE LYS A 24 5.328 -6.763 -6.827 1.00 0.00 C ATOM 380 NZ LYS A 24 6.234 -5.963 -7.691 1.00 0.00 N ATOM 0 H LYS A 24 3.048 -4.716 -1.464 1.00 0.00 H new ATOM 0 HA LYS A 24 3.779 -4.140 -4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.669 -6.018 -2.793 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.078 -6.752 -2.762 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.490 -7.829 -4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.128 -7.033 -5.211 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.569 -5.075 -5.747 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.932 -5.864 -4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.791 -7.725 -6.608 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.403 -6.970 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.428 -6.486 -8.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.782 -5.055 -7.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.127 -5.787 -7.188 1.00 0.00 H new ATOM 394 N GLY A 25 0.836 -5.596 -3.699 1.00 0.00 N ATOM 395 CA GLY A 25 -0.478 -5.728 -4.299 1.00 0.00 C ATOM 396 C GLY A 25 -1.395 -6.631 -3.509 1.00 0.00 C ATOM 397 O GLY A 25 -2.309 -7.244 -4.058 1.00 0.00 O ATOM 0 H GLY A 25 0.956 -6.084 -2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.933 -4.741 -4.386 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.373 -6.120 -5.311 1.00 0.00 H new ATOM 401 N PHE A 26 -1.164 -6.700 -2.213 1.00 0.00 N ATOM 402 CA PHE A 26 -1.991 -7.516 -1.335 1.00 0.00 C ATOM 403 C PHE A 26 -2.885 -6.630 -0.482 1.00 0.00 C ATOM 404 O PHE A 26 -3.319 -7.013 0.602 1.00 0.00 O ATOM 405 CB PHE A 26 -1.128 -8.423 -0.456 1.00 0.00 C ATOM 406 CG PHE A 26 -0.511 -9.576 -1.203 1.00 0.00 C ATOM 407 CD1 PHE A 26 -0.970 -10.868 -1.004 1.00 0.00 C ATOM 408 CD2 PHE A 26 0.521 -9.368 -2.106 1.00 0.00 C ATOM 409 CE1 PHE A 26 -0.410 -11.929 -1.688 1.00 0.00 C ATOM 410 CE2 PHE A 26 1.084 -10.426 -2.791 1.00 0.00 C ATOM 411 CZ PHE A 26 0.619 -11.709 -2.583 1.00 0.00 C ATOM 0 H PHE A 26 -0.410 -6.201 -1.740 1.00 0.00 H new ATOM 0 HA PHE A 26 -2.622 -8.154 -1.953 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.335 -7.828 -0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.738 -8.813 0.358 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.775 -11.047 -0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.888 -8.367 -2.275 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.777 -12.931 -1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.888 -10.250 -3.490 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.058 -12.538 -3.118 1.00 0.00 H new ATOM 421 N ALA A 27 -3.162 -5.442 -0.996 1.00 0.00 N ATOM 422 CA ALA A 27 -4.066 -4.510 -0.344 1.00 0.00 C ATOM 423 C ALA A 27 -5.507 -4.866 -0.687 1.00 0.00 C ATOM 424 O ALA A 27 -6.212 -4.110 -1.358 1.00 0.00 O ATOM 425 CB ALA A 27 -3.747 -3.083 -0.762 1.00 0.00 C ATOM 0 H ALA A 27 -2.769 -5.099 -1.872 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.936 -4.582 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.433 -2.396 -0.265 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.723 -2.841 -0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.857 -2.987 -1.842 1.00 0.00 H new ATOM 431 N TRP A 28 -5.932 -6.032 -0.232 1.00 0.00 N ATOM 432 CA TRP A 28 -7.257 -6.549 -0.538 1.00 0.00 C ATOM 433 C TRP A 28 -8.309 -5.945 0.379 1.00 0.00 C ATOM 434 O TRP A 28 -9.029 -6.653 1.084 1.00 0.00 O ATOM 435 CB TRP A 28 -7.275 -8.067 -0.414 1.00 0.00 C ATOM 436 CG TRP A 28 -6.559 -8.778 -1.526 1.00 0.00 C ATOM 437 CD1 TRP A 28 -5.320 -8.492 -2.024 1.00 0.00 C ATOM 438 CD2 TRP A 28 -7.040 -9.903 -2.271 1.00 0.00 C ATOM 439 NE1 TRP A 28 -5.004 -9.364 -3.035 1.00 0.00 N ATOM 440 CE2 TRP A 28 -6.043 -10.239 -3.208 1.00 0.00 C ATOM 441 CE3 TRP A 28 -8.215 -10.657 -2.241 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -6.188 -11.296 -4.102 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -8.357 -11.705 -3.130 1.00 0.00 C ATOM 444 CH2 TRP A 28 -7.348 -12.016 -4.048 1.00 0.00 C ATOM 0 H TRP A 28 -5.371 -6.646 0.358 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.495 -6.269 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.821 -8.349 0.536 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.310 -8.407 -0.386 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.681 -7.695 -1.673 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.136 -9.361 -3.571 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -8.999 -10.425 -1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.412 -11.538 -4.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -9.262 -12.294 -3.116 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -7.489 -12.843 -4.728 1.00 0.00 H new ATOM 455 N ASN A 29 -8.378 -4.635 0.367 1.00 0.00 N ATOM 456 CA ASN A 29 -9.367 -3.911 1.148 1.00 0.00 C ATOM 457 C ASN A 29 -10.397 -3.276 0.231 1.00 0.00 C ATOM 458 O ASN A 29 -10.054 -2.657 -0.776 1.00 0.00 O ATOM 459 CB ASN A 29 -8.714 -2.836 2.025 1.00 0.00 C ATOM 460 CG ASN A 29 -7.761 -3.418 3.051 1.00 0.00 C ATOM 461 OD1 ASN A 29 -6.586 -3.656 2.763 1.00 0.00 O ATOM 462 ND2 ASN A 29 -8.252 -3.635 4.261 1.00 0.00 N ATOM 0 H ASN A 29 -7.756 -4.039 -0.179 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.861 -4.627 1.805 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.174 -2.134 1.390 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.491 -2.269 2.537 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.652 -4.012 4.995 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.230 -3.425 4.460 1.00 0.00 H new ATOM 469 N VAL A 30 -11.654 -3.429 0.594 1.00 0.00 N ATOM 470 CA VAL A 30 -12.754 -2.895 -0.179 1.00 0.00 C ATOM 471 C VAL A 30 -13.033 -1.477 0.268 1.00 0.00 C ATOM 472 O VAL A 30 -13.666 -1.251 1.299 1.00 0.00 O ATOM 473 CB VAL A 30 -14.031 -3.742 0.003 1.00 0.00 C ATOM 474 CG1 VAL A 30 -15.133 -3.276 -0.934 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.733 -5.219 -0.199 1.00 0.00 C ATOM 0 H VAL A 30 -11.941 -3.929 1.436 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.474 -2.917 -1.232 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.383 -3.605 1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -16.021 -3.890 -0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.373 -2.234 -0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.796 -3.370 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.648 -5.796 -0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.347 -5.378 -1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.990 -5.543 0.530 1.00 0.00 H new ATOM 485 N CYS A 31 -12.523 -0.533 -0.492 1.00 0.00 N ATOM 486 CA CYS A 31 -12.697 0.873 -0.185 1.00 0.00 C ATOM 487 C CYS A 31 -13.916 1.443 -0.888 1.00 0.00 C ATOM 488 O CYS A 31 -14.013 1.400 -2.115 1.00 0.00 O ATOM 489 CB CYS A 31 -11.445 1.655 -0.569 1.00 0.00 C ATOM 490 SG CYS A 31 -10.681 1.121 -2.121 1.00 0.00 S ATOM 0 H CYS A 31 -11.979 -0.715 -1.335 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.857 0.968 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.701 2.712 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.713 1.563 0.233 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.629 1.847 -2.359 1.00 0.00 H new ATOM 496 N VAL A 32 -14.854 1.968 -0.109 1.00 0.00 N ATOM 497 CA VAL A 32 -16.032 2.606 -0.679 1.00 0.00 C ATOM 498 C VAL A 32 -16.259 3.946 -0.001 1.00 0.00 C ATOM 499 O VAL A 32 -15.807 4.165 1.124 1.00 0.00 O ATOM 500 CB VAL A 32 -17.314 1.738 -0.553 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.072 0.326 -1.062 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.826 1.708 0.875 1.00 0.00 C ATOM 0 H VAL A 32 -14.822 1.965 0.910 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.840 2.739 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.081 2.200 -1.175 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.986 -0.259 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.778 0.363 -2.111 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.278 -0.140 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.724 1.092 0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -17.060 1.289 1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -18.063 2.722 1.198 1.00 0.00 H new ATOM 512 N TYR A 33 -16.944 4.843 -0.680 1.00 0.00 N ATOM 513 CA TYR A 33 -17.201 6.160 -0.132 1.00 0.00 C ATOM 514 C TYR A 33 -18.516 6.153 0.622 1.00 0.00 C ATOM 515 O TYR A 33 -19.582 6.406 0.060 1.00 0.00 O ATOM 516 CB TYR A 33 -17.199 7.217 -1.235 1.00 0.00 C ATOM 517 CG TYR A 33 -15.898 7.247 -2.007 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.864 6.980 -3.370 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.697 7.519 -1.363 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.673 6.986 -4.066 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.504 7.530 -2.053 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.497 7.260 -3.404 1.00 0.00 C ATOM 523 OH TYR A 33 -12.307 7.264 -4.095 1.00 0.00 O ATOM 0 H TYR A 33 -17.332 4.685 -1.610 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.404 6.416 0.566 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.021 7.021 -1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.379 8.198 -0.794 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.784 6.764 -3.893 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.699 7.725 -0.303 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -14.663 6.777 -5.125 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.580 7.749 -1.538 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.573 7.476 -3.481 1.00 0.00 H new ATOM 533 N ARG A 34 -18.422 5.846 1.901 1.00 0.00 N ATOM 534 CA ARG A 34 -19.582 5.719 2.751 1.00 0.00 C ATOM 535 C ARG A 34 -19.799 7.022 3.502 1.00 0.00 C ATOM 536 O ARG A 34 -19.095 7.312 4.474 1.00 0.00 O ATOM 537 CB ARG A 34 -19.377 4.569 3.737 1.00 0.00 C ATOM 538 CG ARG A 34 -20.635 4.168 4.480 1.00 0.00 C ATOM 539 CD ARG A 34 -21.582 3.386 3.586 1.00 0.00 C ATOM 540 NE ARG A 34 -22.889 3.196 4.211 1.00 0.00 N ATOM 541 CZ ARG A 34 -23.689 2.157 3.978 1.00 0.00 C ATOM 542 NH1 ARG A 34 -23.292 1.165 3.193 1.00 0.00 N ATOM 543 NH2 ARG A 34 -24.884 2.103 4.550 1.00 0.00 N ATOM 0 H ARG A 34 -17.536 5.678 2.378 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.461 5.505 2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.994 3.703 3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.614 4.855 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.370 3.564 5.348 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.138 5.060 4.854 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -21.705 3.912 2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -21.145 2.414 3.356 1.00 0.00 H new ATOM 0 HE ARG A 34 -23.210 3.906 4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -22.368 1.194 2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -23.911 0.373 3.020 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -25.189 2.856 5.167 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -25.499 1.308 4.373 1.00 0.00 H new ATOM 557 N ASN A 35 -20.754 7.815 3.028 1.00 0.00 N ATOM 558 CA ASN A 35 -21.053 9.114 3.622 1.00 0.00 C ATOM 559 C ASN A 35 -19.836 10.030 3.506 1.00 0.00 C ATOM 560 O ASN A 35 -19.454 10.724 4.447 1.00 0.00 O ATOM 561 CB ASN A 35 -21.489 8.943 5.087 1.00 0.00 C ATOM 562 CG ASN A 35 -22.115 10.193 5.678 1.00 0.00 C ATOM 563 OD1 ASN A 35 -23.319 10.419 5.545 1.00 0.00 O ATOM 564 ND2 ASN A 35 -21.310 11.005 6.342 1.00 0.00 N ATOM 0 H ASN A 35 -21.339 7.578 2.227 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.879 9.576 3.082 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.203 8.122 5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.623 8.661 5.686 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.680 11.855 6.767 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.319 10.781 6.429 1.00 0.00 H new ATOM 571 N GLY A 36 -19.196 9.997 2.345 1.00 0.00 N ATOM 572 CA GLY A 36 -18.049 10.851 2.107 1.00 0.00 C ATOM 573 C GLY A 36 -16.760 10.274 2.661 1.00 0.00 C ATOM 574 O GLY A 36 -15.672 10.687 2.265 1.00 0.00 O ATOM 0 H GLY A 36 -19.451 9.394 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.938 11.012 1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.228 11.827 2.559 1.00 0.00 H new ATOM 578 N VAL A 37 -16.874 9.311 3.568 1.00 0.00 N ATOM 579 CA VAL A 37 -15.698 8.706 4.173 1.00 0.00 C ATOM 580 C VAL A 37 -15.364 7.397 3.477 1.00 0.00 C ATOM 581 O VAL A 37 -16.225 6.543 3.281 1.00 0.00 O ATOM 582 CB VAL A 37 -15.898 8.436 5.677 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.589 8.023 6.331 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.485 9.654 6.371 1.00 0.00 C ATOM 0 H VAL A 37 -17.763 8.936 3.898 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.878 9.414 4.057 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.604 7.612 5.781 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.755 7.838 7.392 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -14.217 7.114 5.858 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.855 8.820 6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.617 9.440 7.432 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.809 10.501 6.253 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.450 9.896 5.927 1.00 0.00 H new ATOM 594 N ARG A 38 -14.109 7.252 3.108 1.00 0.00 N ATOM 595 CA ARG A 38 -13.655 6.086 2.378 1.00 0.00 C ATOM 596 C ARG A 38 -13.333 4.948 3.337 1.00 0.00 C ATOM 597 O ARG A 38 -12.278 4.934 3.972 1.00 0.00 O ATOM 598 CB ARG A 38 -12.422 6.441 1.555 1.00 0.00 C ATOM 599 CG ARG A 38 -11.889 5.293 0.718 1.00 0.00 C ATOM 600 CD ARG A 38 -10.506 5.613 0.188 1.00 0.00 C ATOM 601 NE ARG A 38 -9.552 5.803 1.276 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.511 6.628 1.220 1.00 0.00 C ATOM 603 NH1 ARG A 38 -8.270 7.333 0.122 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.706 6.742 2.266 1.00 0.00 N ATOM 0 H ARG A 38 -13.377 7.935 3.304 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.451 5.759 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.665 7.275 0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.635 6.784 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.852 4.385 1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.566 5.098 -0.113 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.166 4.805 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.548 6.515 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.693 5.269 2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.885 7.244 -0.687 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.469 7.964 0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.886 6.198 3.110 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.906 7.374 2.227 1.00 0.00 H new ATOM 618 N VAL A 39 -14.255 4.010 3.450 1.00 0.00 N ATOM 619 CA VAL A 39 -14.074 2.863 4.307 1.00 0.00 C ATOM 620 C VAL A 39 -13.384 1.756 3.540 1.00 0.00 C ATOM 621 O VAL A 39 -13.631 1.572 2.354 1.00 0.00 O ATOM 622 CB VAL A 39 -15.428 2.363 4.853 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.309 3.537 5.216 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.145 1.456 3.867 1.00 0.00 C ATOM 0 H VAL A 39 -15.145 4.025 2.951 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.454 3.159 5.154 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.221 1.773 5.746 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.262 3.172 5.600 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.817 4.139 5.980 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.485 4.147 4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.093 1.130 4.296 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -16.334 2.001 2.942 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.524 0.586 3.655 1.00 0.00 H new ATOM 634 N CYS A 40 -12.504 1.044 4.207 1.00 0.00 N ATOM 635 CA CYS A 40 -11.762 -0.019 3.567 1.00 0.00 C ATOM 636 C CYS A 40 -11.779 -1.265 4.437 1.00 0.00 C ATOM 637 O CYS A 40 -11.182 -1.292 5.512 1.00 0.00 O ATOM 638 CB CYS A 40 -10.322 0.414 3.320 1.00 0.00 C ATOM 639 SG CYS A 40 -10.147 2.048 2.562 1.00 0.00 S ATOM 0 H CYS A 40 -12.284 1.182 5.193 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.234 -0.243 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.787 0.409 4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -9.840 -0.323 2.678 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.886 2.318 2.398 1.00 0.00 H new ATOM 645 N HIS A 41 -12.463 -2.289 3.970 1.00 0.00 N ATOM 646 CA HIS A 41 -12.559 -3.540 4.715 1.00 0.00 C ATOM 647 C HIS A 41 -11.928 -4.680 3.954 1.00 0.00 C ATOM 648 O HIS A 41 -12.090 -4.804 2.745 1.00 0.00 O ATOM 649 CB HIS A 41 -14.004 -3.899 5.074 1.00 0.00 C ATOM 650 CG HIS A 41 -14.993 -3.834 3.945 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.628 -4.947 3.447 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.477 -2.785 3.239 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.454 -4.590 2.486 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.385 -3.282 2.339 1.00 0.00 N ATOM 0 H HIS A 41 -12.962 -2.286 3.080 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.012 -3.382 5.644 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.016 -4.908 5.485 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.339 -3.228 5.865 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.199 -1.749 3.362 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -17.082 -5.257 1.914 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.919 -2.731 1.667 1.00 0.00 H new ATOM 663 N ARG A 42 -11.219 -5.508 4.687 1.00 0.00 N ATOM 664 CA ARG A 42 -10.490 -6.630 4.106 1.00 0.00 C ATOM 665 C ARG A 42 -11.450 -7.621 3.452 1.00 0.00 C ATOM 666 O ARG A 42 -12.452 -8.019 4.051 1.00 0.00 O ATOM 667 CB ARG A 42 -9.631 -7.323 5.173 1.00 0.00 C ATOM 668 CG ARG A 42 -10.390 -7.708 6.434 1.00 0.00 C ATOM 669 CD ARG A 42 -9.482 -8.385 7.450 1.00 0.00 C ATOM 670 NE ARG A 42 -8.946 -9.650 6.949 1.00 0.00 N ATOM 671 CZ ARG A 42 -7.786 -10.180 7.333 1.00 0.00 C ATOM 672 NH1 ARG A 42 -7.039 -9.576 8.249 1.00 0.00 N ATOM 673 NH2 ARG A 42 -7.378 -11.327 6.809 1.00 0.00 N ATOM 0 H ARG A 42 -11.127 -5.430 5.700 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.827 -6.244 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.189 -8.221 4.740 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.808 -6.662 5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.834 -6.817 6.879 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.210 -8.377 6.175 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.658 -7.717 7.702 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -10.039 -8.566 8.370 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.497 -10.161 6.259 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.352 -8.699 8.665 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.152 -9.989 8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.952 -11.802 6.113 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.490 -11.734 7.102 1.00 0.00 H new ATOM 687 N ARG A 43 -11.148 -7.983 2.206 1.00 0.00 N ATOM 688 CA ARG A 43 -11.988 -8.888 1.436 1.00 0.00 C ATOM 689 C ARG A 43 -12.101 -10.236 2.117 1.00 0.00 C ATOM 690 O ARG A 43 -11.120 -10.781 2.624 1.00 0.00 O ATOM 691 CB ARG A 43 -11.437 -9.097 0.029 1.00 0.00 C ATOM 692 CG ARG A 43 -11.426 -7.851 -0.836 1.00 0.00 C ATOM 693 CD ARG A 43 -10.911 -8.162 -2.233 1.00 0.00 C ATOM 694 NE ARG A 43 -10.814 -6.970 -3.076 1.00 0.00 N ATOM 695 CZ ARG A 43 -10.321 -6.977 -4.316 1.00 0.00 C ATOM 696 NH1 ARG A 43 -9.915 -8.116 -4.864 1.00 0.00 N ATOM 697 NH2 ARG A 43 -10.250 -5.849 -5.009 1.00 0.00 N ATOM 0 H ARG A 43 -10.319 -7.658 1.708 1.00 0.00 H new ATOM 0 HA ARG A 43 -12.973 -8.426 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.419 -9.480 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -12.030 -9.864 -0.469 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -12.433 -7.439 -0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.798 -7.089 -0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.930 -8.630 -2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -11.574 -8.885 -2.708 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.142 -6.083 -2.694 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.980 -8.987 -4.337 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.538 -8.120 -5.812 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.572 -4.975 -4.594 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.873 -5.856 -5.957 1.00 0.00 H new ATOM 711 N ALA A 44 -13.296 -10.771 2.098 1.00 0.00 N ATOM 712 CA ALA A 44 -13.572 -12.057 2.711 1.00 0.00 C ATOM 713 C ALA A 44 -13.643 -13.139 1.644 1.00 0.00 C ATOM 714 O ALA A 44 -14.717 -13.450 1.123 1.00 0.00 O ATOM 715 CB ALA A 44 -14.863 -11.997 3.512 1.00 0.00 C ATOM 0 H ALA A 44 -14.106 -10.333 1.660 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.761 -12.303 3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -15.056 -12.969 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -14.771 -11.244 4.294 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -15.689 -11.735 2.851 1.00 0.00 H new ATOM 721 N ASN A 45 -12.486 -13.681 1.300 1.00 0.00 N ATOM 722 CA ASN A 45 -12.398 -14.715 0.281 1.00 0.00 C ATOM 723 C ASN A 45 -12.103 -16.057 0.925 1.00 0.00 C ATOM 724 O ASN A 45 -10.919 -16.360 1.159 1.00 0.00 O ATOM 725 CB ASN A 45 -11.311 -14.380 -0.747 1.00 0.00 C ATOM 726 CG ASN A 45 -11.646 -13.170 -1.599 1.00 0.00 C ATOM 727 OD1 ASN A 45 -12.315 -12.238 -1.155 1.00 0.00 O ATOM 728 ND2 ASN A 45 -11.180 -13.175 -2.833 1.00 0.00 N ATOM 729 OXT ASN A 45 -13.060 -16.799 1.221 1.00 0.00 O ATOM 0 H ASN A 45 -11.591 -13.421 1.714 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.356 -14.766 -0.236 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.371 -14.200 -0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.156 -15.242 -1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.371 -12.388 -3.453 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.629 -13.966 -3.167 1.00 0.00 H new TER 736 ASN A 45