USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 470 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 26 GLN :FLIP amide:sc= -1.68 F(o=-5.1!,f=-2.6) USER MOD Set 1.2: A 55 GLN :FLIP amide:sc= -0.889 F(o=-5.1!,f=-2.6) USER MOD Set 2.1: A 40 GLN : amide:sc= 0.483 K(o=1,f=-1.4) USER MOD Set 2.2: A 43 ASN : amide:sc= 0.56 K(o=1,f=-1.1) USER MOD Set 3.1: A 24 ASN : amide:sc= 0.841 K(o=1.8,f=-2.4) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -126:sc= 0.957 (180deg=0) USER MOD Set 4.1: A 21 ASN : amide:sc= -0.471 K(o=-1.2,f=-6.6!) USER MOD Set 4.2: A 52 ASN :FLIP amide:sc= -0.73 F(o=-2.6,f=-1.2) USER MOD Single : A 1 VAL N :NH3+ 146:sc= -0.408 (180deg=-0.809) USER MOD Single : A 3 ASN : amide:sc= -0.0283 X(o=-0.028,f=-0.28) USER MOD Single : A 4 LYS NZ :NH3+ 135:sc= 1.17 (180deg=0.0585) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -160:sc= -0.437 (180deg=-1.41!) USER MOD Single : A 11 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.075) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.658 K(o=0.66,f=-4.3!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 33 SER OG : rot 87:sc= 1.23 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -91:sc= 1.13 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 135:sc= 0.731 (180deg=0.201) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.451 19.817 6.529 1.00 0.00 N ATOM 2 CA VAL A 1 5.638 19.239 5.164 1.00 0.00 C ATOM 3 C VAL A 1 4.540 19.754 4.230 1.00 0.00 C ATOM 4 O VAL A 1 3.525 20.293 4.683 1.00 0.00 O ATOM 5 CB VAL A 1 5.591 17.699 5.232 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.877 17.163 5.879 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.372 17.239 6.053 1.00 0.00 C ATOM 0 H1 VAL A 1 5.747 19.122 7.244 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.027 20.678 6.624 1.00 0.00 H new ATOM 0 H3 VAL A 1 4.448 20.054 6.671 1.00 0.00 H new ATOM 0 HA VAL A 1 6.610 19.545 4.777 1.00 0.00 H new ATOM 0 HB VAL A 1 5.506 17.308 4.218 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.836 16.075 5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.738 17.470 5.285 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.971 17.564 6.888 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.350 16.150 6.093 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.443 17.638 7.065 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.458 17.603 5.583 1.00 0.00 H new ATOM 17 N ASP A 2 4.762 19.576 2.924 1.00 0.00 N ATOM 18 CA ASP A 2 3.807 20.010 1.901 1.00 0.00 C ATOM 19 C ASP A 2 2.795 18.900 1.596 1.00 0.00 C ATOM 20 O ASP A 2 2.856 17.810 2.177 1.00 0.00 O ATOM 21 CB ASP A 2 4.562 20.397 0.618 1.00 0.00 C ATOM 22 CG ASP A 2 5.553 21.532 0.901 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.104 22.620 1.230 1.00 0.00 O ATOM 24 OD2 ASP A 2 6.746 21.299 0.784 1.00 0.00 O ATOM 0 H ASP A 2 5.600 19.132 2.549 1.00 0.00 H new ATOM 0 HA ASP A 2 3.264 20.876 2.278 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.095 19.530 0.227 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.853 20.708 -0.149 1.00 0.00 H new ATOM 29 N ASN A 3 1.866 19.196 0.677 1.00 0.00 N ATOM 30 CA ASN A 3 0.824 18.240 0.271 1.00 0.00 C ATOM 31 C ASN A 3 1.430 16.904 -0.180 1.00 0.00 C ATOM 32 O ASN A 3 0.768 15.866 -0.111 1.00 0.00 O ATOM 33 CB ASN A 3 -0.012 18.837 -0.873 1.00 0.00 C ATOM 34 CG ASN A 3 -0.706 20.125 -0.422 1.00 0.00 C ATOM 35 OD1 ASN A 3 -1.285 20.179 0.664 1.00 0.00 O ATOM 36 ND2 ASN A 3 -0.681 21.175 -1.198 1.00 0.00 N ATOM 0 H ASN A 3 1.814 20.095 0.198 1.00 0.00 H new ATOM 0 HA ASN A 3 0.189 18.050 1.136 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.630 19.045 -1.729 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.757 18.113 -1.202 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.140 22.037 -0.904 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.202 21.133 -2.098 1.00 0.00 H new ATOM 43 N LYS A 4 2.690 16.951 -0.638 1.00 0.00 N ATOM 44 CA LYS A 4 3.422 15.762 -1.112 1.00 0.00 C ATOM 45 C LYS A 4 3.188 14.544 -0.205 1.00 0.00 C ATOM 46 O LYS A 4 3.020 13.422 -0.694 1.00 0.00 O ATOM 47 CB LYS A 4 4.930 16.107 -1.154 1.00 0.00 C ATOM 48 CG LYS A 4 5.813 14.838 -1.251 1.00 0.00 C ATOM 49 CD LYS A 4 6.488 14.564 0.112 1.00 0.00 C ATOM 50 CE LYS A 4 6.664 13.054 0.336 1.00 0.00 C ATOM 51 NZ LYS A 4 7.526 12.484 -0.740 1.00 0.00 N ATOM 0 H LYS A 4 3.232 17.813 -0.691 1.00 0.00 H new ATOM 0 HA LYS A 4 3.057 15.497 -2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.130 16.754 -2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.199 16.668 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.205 13.982 -1.544 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.571 14.970 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.459 15.058 0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.884 14.988 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.115 12.871 1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.692 12.561 0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.230 11.845 -0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.936 11.954 -1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.013 13.255 -1.240 1.00 0.00 H new ATOM 65 N PHE A 5 3.199 14.776 1.104 1.00 0.00 N ATOM 66 CA PHE A 5 3.014 13.699 2.075 1.00 0.00 C ATOM 67 C PHE A 5 1.641 13.028 1.930 1.00 0.00 C ATOM 68 O PHE A 5 1.556 11.809 1.757 1.00 0.00 O ATOM 69 CB PHE A 5 3.178 14.259 3.502 1.00 0.00 C ATOM 70 CG PHE A 5 4.124 13.375 4.291 1.00 0.00 C ATOM 71 CD1 PHE A 5 3.660 12.177 4.846 1.00 0.00 C ATOM 72 CD2 PHE A 5 5.463 13.750 4.456 1.00 0.00 C ATOM 73 CE1 PHE A 5 4.531 11.353 5.566 1.00 0.00 C ATOM 74 CE2 PHE A 5 6.336 12.928 5.177 1.00 0.00 C ATOM 75 CZ PHE A 5 5.871 11.728 5.732 1.00 0.00 C ATOM 0 H PHE A 5 3.334 15.698 1.518 1.00 0.00 H new ATOM 0 HA PHE A 5 3.772 12.939 1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.565 15.277 3.461 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.209 14.306 3.999 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.627 11.888 4.718 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.822 14.674 4.027 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.171 10.429 5.994 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.368 13.218 5.306 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.545 11.093 6.287 1.00 0.00 H new ATOM 85 N ASN A 6 0.579 13.827 2.036 1.00 0.00 N ATOM 86 CA ASN A 6 -0.794 13.311 1.955 1.00 0.00 C ATOM 87 C ASN A 6 -1.156 12.764 0.566 1.00 0.00 C ATOM 88 O ASN A 6 -1.840 11.744 0.465 1.00 0.00 O ATOM 89 CB ASN A 6 -1.784 14.425 2.332 1.00 0.00 C ATOM 90 CG ASN A 6 -1.547 14.899 3.769 1.00 0.00 C ATOM 91 OD1 ASN A 6 -1.382 14.085 4.679 1.00 0.00 O ATOM 92 ND2 ASN A 6 -1.522 16.177 4.028 1.00 0.00 N ATOM 0 H ASN A 6 0.640 14.835 2.178 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.858 12.477 2.654 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.674 15.264 1.645 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.806 14.060 2.228 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.366 16.501 4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.658 16.853 3.276 1.00 0.00 H new ATOM 99 N LYS A 7 -0.732 13.460 -0.494 1.00 0.00 N ATOM 100 CA LYS A 7 -1.066 13.045 -1.867 1.00 0.00 C ATOM 101 C LYS A 7 -0.586 11.624 -2.187 1.00 0.00 C ATOM 102 O LYS A 7 -1.398 10.754 -2.527 1.00 0.00 O ATOM 103 CB LYS A 7 -0.459 14.030 -2.881 1.00 0.00 C ATOM 104 CG LYS A 7 -1.077 15.434 -2.714 1.00 0.00 C ATOM 105 CD LYS A 7 -2.547 15.429 -3.168 1.00 0.00 C ATOM 106 CE LYS A 7 -3.076 16.868 -3.231 1.00 0.00 C ATOM 107 NZ LYS A 7 -4.495 16.855 -3.689 1.00 0.00 N ATOM 0 H LYS A 7 -0.163 14.304 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.153 13.050 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.621 14.084 -2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.632 13.669 -3.895 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.013 15.745 -1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.511 16.159 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.633 14.957 -4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.149 14.840 -2.476 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.003 17.337 -2.250 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.468 17.461 -3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.855 17.830 -3.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.551 16.423 -4.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.070 16.303 -3.021 1.00 0.00 H new ATOM 121 N GLU A 8 0.726 11.397 -2.095 1.00 0.00 N ATOM 122 CA GLU A 8 1.297 10.079 -2.405 1.00 0.00 C ATOM 123 C GLU A 8 0.749 8.997 -1.471 1.00 0.00 C ATOM 124 O GLU A 8 0.497 7.860 -1.901 1.00 0.00 O ATOM 125 CB GLU A 8 2.828 10.128 -2.290 1.00 0.00 C ATOM 126 CG GLU A 8 3.405 11.059 -3.369 1.00 0.00 C ATOM 127 CD GLU A 8 4.933 10.986 -3.362 1.00 0.00 C ATOM 128 OE1 GLU A 8 5.522 11.422 -2.387 1.00 0.00 O ATOM 129 OE2 GLU A 8 5.492 10.495 -4.331 1.00 0.00 O ATOM 0 H GLU A 8 1.409 12.099 -1.812 1.00 0.00 H new ATOM 0 HA GLU A 8 1.012 9.826 -3.426 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.116 10.482 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.242 9.126 -2.403 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.024 10.773 -4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.081 12.084 -3.188 1.00 0.00 H new ATOM 136 N MET A 9 0.575 9.354 -0.196 1.00 0.00 N ATOM 137 CA MET A 9 0.070 8.410 0.798 1.00 0.00 C ATOM 138 C MET A 9 -1.332 7.925 0.439 1.00 0.00 C ATOM 139 O MET A 9 -1.563 6.721 0.354 1.00 0.00 O ATOM 140 CB MET A 9 0.051 9.070 2.183 1.00 0.00 C ATOM 141 CG MET A 9 -0.312 8.034 3.259 1.00 0.00 C ATOM 142 SD MET A 9 -0.504 8.860 4.858 1.00 0.00 S ATOM 143 CE MET A 9 1.184 9.495 4.998 1.00 0.00 C ATOM 0 H MET A 9 0.776 10.285 0.169 1.00 0.00 H new ATOM 0 HA MET A 9 0.736 7.547 0.813 1.00 0.00 H new ATOM 0 HB2 MET A 9 1.027 9.504 2.400 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.671 9.886 2.195 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.236 7.523 2.989 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.466 7.273 3.323 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.400 9.728 6.041 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.887 8.742 4.641 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.284 10.399 4.397 1.00 0.00 H new ATOM 153 N ARG A 10 -2.260 8.867 0.232 1.00 0.00 N ATOM 154 CA ARG A 10 -3.646 8.520 -0.109 1.00 0.00 C ATOM 155 C ARG A 10 -3.718 7.636 -1.356 1.00 0.00 C ATOM 156 O ARG A 10 -4.533 6.707 -1.414 1.00 0.00 O ATOM 157 CB ARG A 10 -4.473 9.797 -0.330 1.00 0.00 C ATOM 158 CG ARG A 10 -4.700 10.515 1.012 1.00 0.00 C ATOM 159 CD ARG A 10 -5.540 11.780 0.791 1.00 0.00 C ATOM 160 NE ARG A 10 -5.623 12.556 2.032 1.00 0.00 N ATOM 161 CZ ARG A 10 -6.292 13.711 2.104 1.00 0.00 C ATOM 162 NH1 ARG A 10 -6.903 14.195 1.056 1.00 0.00 N ATOM 163 NH2 ARG A 10 -6.336 14.362 3.231 1.00 0.00 N ATOM 0 H ARG A 10 -2.079 9.869 0.294 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.059 7.957 0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.956 10.460 -1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.431 9.546 -0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.207 9.849 1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.742 10.778 1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.095 12.387 0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.541 11.507 0.457 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.155 12.203 2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.873 13.691 0.170 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.410 15.077 1.124 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.861 13.990 4.054 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.845 15.244 3.291 1.00 0.00 H new ATOM 177 N ASN A 11 -2.870 7.924 -2.350 1.00 0.00 N ATOM 178 CA ASN A 11 -2.862 7.141 -3.589 1.00 0.00 C ATOM 179 C ASN A 11 -2.582 5.660 -3.307 1.00 0.00 C ATOM 180 O ASN A 11 -3.432 4.805 -3.579 1.00 0.00 O ATOM 181 CB ASN A 11 -1.814 7.698 -4.567 1.00 0.00 C ATOM 182 CG ASN A 11 -2.374 8.912 -5.309 1.00 0.00 C ATOM 183 OD1 ASN A 11 -3.365 8.796 -6.029 1.00 0.00 O ATOM 184 ND2 ASN A 11 -1.798 10.075 -5.178 1.00 0.00 N ATOM 0 H ASN A 11 -2.189 8.683 -2.322 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.850 7.221 -4.042 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.912 7.980 -4.023 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.527 6.927 -5.282 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.169 10.887 -5.672 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.976 10.173 -4.582 1.00 0.00 H new ATOM 191 N ALA A 12 -1.395 5.355 -2.766 1.00 0.00 N ATOM 192 CA ALA A 12 -1.038 3.961 -2.472 1.00 0.00 C ATOM 193 C ALA A 12 -1.909 3.375 -1.347 1.00 0.00 C ATOM 194 O ALA A 12 -2.119 2.161 -1.297 1.00 0.00 O ATOM 195 CB ALA A 12 0.449 3.853 -2.105 1.00 0.00 C ATOM 0 H ALA A 12 -0.678 6.040 -2.527 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.225 3.378 -3.374 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.696 2.813 -1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.056 4.206 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.652 4.463 -1.225 1.00 0.00 H new ATOM 201 N TYR A 13 -2.407 4.238 -0.451 1.00 0.00 N ATOM 202 CA TYR A 13 -3.248 3.791 0.672 1.00 0.00 C ATOM 203 C TYR A 13 -4.471 3.016 0.170 1.00 0.00 C ATOM 204 O TYR A 13 -4.665 1.846 0.525 1.00 0.00 O ATOM 205 CB TYR A 13 -3.706 5.020 1.489 1.00 0.00 C ATOM 206 CG TYR A 13 -4.583 4.608 2.662 1.00 0.00 C ATOM 207 CD1 TYR A 13 -5.955 4.391 2.471 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.025 4.455 3.940 1.00 0.00 C ATOM 209 CE1 TYR A 13 -6.765 4.021 3.552 1.00 0.00 C ATOM 210 CE2 TYR A 13 -4.838 4.088 5.019 1.00 0.00 C ATOM 211 CZ TYR A 13 -6.206 3.870 4.825 1.00 0.00 C ATOM 212 OH TYR A 13 -7.005 3.508 5.890 1.00 0.00 O ATOM 0 H TYR A 13 -2.244 5.245 -0.480 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.660 3.124 1.303 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.834 5.561 1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.256 5.704 0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.388 4.509 1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.969 4.620 4.091 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.821 3.852 3.403 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.408 3.973 6.003 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.460 3.446 6.702 1.00 0.00 H new ATOM 222 N TRP A 14 -5.300 3.678 -0.645 1.00 0.00 N ATOM 223 CA TRP A 14 -6.511 3.048 -1.168 1.00 0.00 C ATOM 224 C TRP A 14 -6.203 1.960 -2.200 1.00 0.00 C ATOM 225 O TRP A 14 -6.880 0.928 -2.222 1.00 0.00 O ATOM 226 CB TRP A 14 -7.430 4.095 -1.798 1.00 0.00 C ATOM 227 CG TRP A 14 -7.985 4.999 -0.738 1.00 0.00 C ATOM 228 CD1 TRP A 14 -7.640 6.296 -0.554 1.00 0.00 C ATOM 229 CD2 TRP A 14 -8.982 4.696 0.283 1.00 0.00 C ATOM 230 NE1 TRP A 14 -8.357 6.804 0.513 1.00 0.00 N ATOM 231 CE2 TRP A 14 -9.197 5.856 1.063 1.00 0.00 C ATOM 232 CE3 TRP A 14 -9.712 3.536 0.606 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -10.104 5.869 2.123 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -10.626 3.544 1.672 1.00 0.00 C ATOM 235 CH2 TRP A 14 -10.821 4.709 2.430 1.00 0.00 C ATOM 0 H TRP A 14 -5.154 4.640 -0.952 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.009 2.577 -0.321 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.877 4.680 -2.533 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.244 3.603 -2.330 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.921 6.844 -1.145 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.276 7.762 0.853 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.568 2.634 0.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.251 6.769 2.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -11.182 2.649 1.910 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -11.524 4.709 3.250 1.00 0.00 H new ATOM 246 N GLU A 15 -5.206 2.195 -3.063 1.00 0.00 N ATOM 247 CA GLU A 15 -4.860 1.215 -4.101 1.00 0.00 C ATOM 248 C GLU A 15 -4.477 -0.134 -3.486 1.00 0.00 C ATOM 249 O GLU A 15 -4.889 -1.183 -3.988 1.00 0.00 O ATOM 250 CB GLU A 15 -3.714 1.745 -4.975 1.00 0.00 C ATOM 251 CG GLU A 15 -4.230 2.874 -5.881 1.00 0.00 C ATOM 252 CD GLU A 15 -3.090 3.423 -6.741 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.300 4.197 -6.223 1.00 0.00 O ATOM 254 OE2 GLU A 15 -3.022 3.062 -7.906 1.00 0.00 O ATOM 0 H GLU A 15 -4.634 3.039 -3.065 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.741 1.063 -4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.904 2.113 -4.345 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.304 0.938 -5.582 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.030 2.501 -6.520 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.654 3.673 -5.273 1.00 0.00 H new ATOM 261 N ILE A 16 -3.710 -0.107 -2.392 1.00 0.00 N ATOM 262 CA ILE A 16 -3.314 -1.347 -1.717 1.00 0.00 C ATOM 263 C ILE A 16 -4.538 -1.997 -1.067 1.00 0.00 C ATOM 264 O ILE A 16 -4.776 -3.197 -1.236 1.00 0.00 O ATOM 265 CB ILE A 16 -2.228 -1.059 -0.660 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.940 -0.587 -1.367 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.924 -2.331 0.159 1.00 0.00 C ATOM 268 CD1 ILE A 16 0.035 0.010 -0.346 1.00 0.00 C ATOM 0 H ILE A 16 -3.355 0.746 -1.960 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.900 -2.036 -2.453 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.589 -0.283 0.015 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.471 -1.425 -1.882 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.184 0.157 -2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.156 -2.111 0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.831 -2.664 0.664 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.570 -3.117 -0.508 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.940 0.339 -0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.433 0.861 0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.292 -0.745 0.397 1.00 0.00 H new ATOM 280 N ALA A 17 -5.304 -1.191 -0.325 1.00 0.00 N ATOM 281 CA ALA A 17 -6.503 -1.685 0.359 1.00 0.00 C ATOM 282 C ALA A 17 -7.505 -2.284 -0.637 1.00 0.00 C ATOM 283 O ALA A 17 -8.274 -3.182 -0.282 1.00 0.00 O ATOM 284 CB ALA A 17 -7.172 -0.540 1.128 1.00 0.00 C ATOM 0 H ALA A 17 -5.116 -0.198 -0.183 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.196 -2.468 1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.062 -0.913 1.634 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.475 -0.141 1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.455 0.250 0.432 1.00 0.00 H new ATOM 290 N LEU A 18 -7.495 -1.770 -1.872 1.00 0.00 N ATOM 291 CA LEU A 18 -8.411 -2.242 -2.917 1.00 0.00 C ATOM 292 C LEU A 18 -8.219 -3.739 -3.193 1.00 0.00 C ATOM 293 O LEU A 18 -9.194 -4.449 -3.456 1.00 0.00 O ATOM 294 CB LEU A 18 -8.183 -1.440 -4.211 1.00 0.00 C ATOM 295 CG LEU A 18 -9.248 -1.800 -5.269 1.00 0.00 C ATOM 296 CD1 LEU A 18 -10.631 -1.297 -4.822 1.00 0.00 C ATOM 297 CD2 LEU A 18 -8.878 -1.146 -6.608 1.00 0.00 C ATOM 0 H LEU A 18 -6.863 -1.028 -2.172 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.432 -2.091 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -8.223 -0.372 -3.995 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.188 -1.648 -4.604 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.283 -2.883 -5.383 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.374 -1.557 -5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.899 -1.763 -3.874 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.602 -0.214 -4.699 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.629 -1.399 -7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.838 -0.064 -6.486 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.904 -1.510 -6.934 1.00 0.00 H new ATOM 309 N LEU A 19 -6.966 -4.210 -3.137 1.00 0.00 N ATOM 310 CA LEU A 19 -6.676 -5.628 -3.390 1.00 0.00 C ATOM 311 C LEU A 19 -7.343 -6.497 -2.306 1.00 0.00 C ATOM 312 O LEU A 19 -7.099 -6.294 -1.113 1.00 0.00 O ATOM 313 CB LEU A 19 -5.151 -5.847 -3.405 1.00 0.00 C ATOM 314 CG LEU A 19 -4.587 -5.829 -4.849 1.00 0.00 C ATOM 315 CD1 LEU A 19 -5.207 -4.699 -5.690 1.00 0.00 C ATOM 316 CD2 LEU A 19 -3.066 -5.625 -4.795 1.00 0.00 C ATOM 0 H LEU A 19 -6.148 -3.640 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.079 -5.918 -4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.665 -5.070 -2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.915 -6.801 -2.933 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.836 -6.781 -5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.786 -4.720 -6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.287 -4.838 -5.746 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.988 -3.738 -5.225 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.664 -5.612 -5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.843 -4.678 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.609 -6.441 -4.234 1.00 0.00 H new ATOM 328 N PRO A 20 -8.210 -7.424 -2.695 1.00 0.00 N ATOM 329 CA PRO A 20 -8.970 -8.305 -1.741 1.00 0.00 C ATOM 330 C PRO A 20 -8.270 -9.607 -1.315 1.00 0.00 C ATOM 331 O PRO A 20 -8.651 -10.189 -0.295 1.00 0.00 O ATOM 332 CB PRO A 20 -10.215 -8.637 -2.561 1.00 0.00 C ATOM 333 CG PRO A 20 -9.700 -8.772 -3.956 1.00 0.00 C ATOM 334 CD PRO A 20 -8.577 -7.744 -4.095 1.00 0.00 C ATOM 0 HA PRO A 20 -9.124 -7.796 -0.790 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.686 -9.558 -2.218 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.965 -7.849 -2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.330 -9.781 -4.139 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.491 -8.586 -4.683 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.730 -8.151 -4.647 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.912 -6.857 -4.633 1.00 0.00 H new ATOM 342 N ASN A 21 -7.303 -10.095 -2.103 1.00 0.00 N ATOM 343 CA ASN A 21 -6.640 -11.371 -1.786 1.00 0.00 C ATOM 344 C ASN A 21 -5.375 -11.210 -0.937 1.00 0.00 C ATOM 345 O ASN A 21 -4.759 -12.216 -0.564 1.00 0.00 O ATOM 346 CB ASN A 21 -6.325 -12.126 -3.087 1.00 0.00 C ATOM 347 CG ASN A 21 -5.396 -11.316 -3.988 1.00 0.00 C ATOM 348 OD1 ASN A 21 -5.020 -10.187 -3.663 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.016 -11.825 -5.123 1.00 0.00 N ATOM 0 H ASN A 21 -6.966 -9.637 -2.950 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.336 -11.947 -1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.862 -13.084 -2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.252 -12.343 -3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.408 -11.291 -5.743 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.326 -12.758 -5.393 1.00 0.00 H new ATOM 356 N LEU A 22 -4.998 -9.971 -0.599 1.00 0.00 N ATOM 357 CA LEU A 22 -3.815 -9.766 0.244 1.00 0.00 C ATOM 358 C LEU A 22 -4.114 -10.239 1.657 1.00 0.00 C ATOM 359 O LEU A 22 -5.187 -9.948 2.197 1.00 0.00 O ATOM 360 CB LEU A 22 -3.410 -8.286 0.337 1.00 0.00 C ATOM 361 CG LEU A 22 -3.053 -7.707 -1.033 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.166 -6.176 -0.971 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.609 -8.081 -1.389 1.00 0.00 C ATOM 0 H LEU A 22 -5.479 -9.118 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.001 -10.329 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.228 -7.712 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.557 -8.184 1.008 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.732 -8.107 -1.786 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.913 -5.753 -1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.186 -5.897 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.479 -5.791 -0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.356 -7.668 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.932 -7.675 -0.637 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.511 -9.166 -1.418 1.00 0.00 H new ATOM 375 N ASN A 23 -3.155 -10.944 2.266 1.00 0.00 N ATOM 376 CA ASN A 23 -3.336 -11.420 3.645 1.00 0.00 C ATOM 377 C ASN A 23 -3.583 -10.221 4.571 1.00 0.00 C ATOM 378 O ASN A 23 -3.044 -9.134 4.339 1.00 0.00 O ATOM 379 CB ASN A 23 -2.106 -12.191 4.128 1.00 0.00 C ATOM 380 CG ASN A 23 -2.410 -12.828 5.481 1.00 0.00 C ATOM 381 OD1 ASN A 23 -2.203 -12.204 6.522 1.00 0.00 O ATOM 382 ND2 ASN A 23 -2.900 -14.035 5.528 1.00 0.00 N ATOM 0 H ASN A 23 -2.263 -11.195 1.839 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.193 -12.093 3.666 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.837 -12.960 3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.252 -11.519 4.213 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.113 -14.464 6.428 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.071 -14.550 4.664 1.00 0.00 H new ATOM 389 N ASN A 24 -4.417 -10.418 5.600 1.00 0.00 N ATOM 390 CA ASN A 24 -4.757 -9.336 6.540 1.00 0.00 C ATOM 391 C ASN A 24 -3.508 -8.695 7.152 1.00 0.00 C ATOM 392 O ASN A 24 -3.444 -7.471 7.310 1.00 0.00 O ATOM 393 CB ASN A 24 -5.653 -9.875 7.663 1.00 0.00 C ATOM 394 CG ASN A 24 -6.280 -8.715 8.437 1.00 0.00 C ATOM 395 OD1 ASN A 24 -7.032 -7.920 7.869 1.00 0.00 O ATOM 396 ND2 ASN A 24 -6.015 -8.569 9.706 1.00 0.00 N ATOM 0 H ASN A 24 -4.868 -11.310 5.804 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.288 -8.570 5.974 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.435 -10.507 7.243 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.067 -10.499 8.338 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.430 -7.797 10.228 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.393 -9.227 10.176 1.00 0.00 H new ATOM 403 N GLN A 25 -2.523 -9.527 7.488 1.00 0.00 N ATOM 404 CA GLN A 25 -1.277 -9.035 8.076 1.00 0.00 C ATOM 405 C GLN A 25 -0.512 -8.177 7.068 1.00 0.00 C ATOM 406 O GLN A 25 -0.016 -7.101 7.406 1.00 0.00 O ATOM 407 CB GLN A 25 -0.404 -10.218 8.515 1.00 0.00 C ATOM 408 CG GLN A 25 -1.110 -10.999 9.638 1.00 0.00 C ATOM 409 CD GLN A 25 -0.285 -12.220 10.057 1.00 0.00 C ATOM 410 OE1 GLN A 25 0.496 -12.757 9.268 1.00 0.00 O ATOM 411 NE2 GLN A 25 -0.417 -12.697 11.264 1.00 0.00 N ATOM 0 H GLN A 25 -2.562 -10.539 7.364 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.521 -8.423 8.944 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.213 -10.875 7.667 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.564 -9.858 8.863 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.265 -10.347 10.498 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.095 -11.320 9.300 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.062 -12.255 11.919 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.125 -13.512 11.553 1.00 0.00 H new ATOM 420 N GLN A 26 -0.424 -8.672 5.831 1.00 0.00 N ATOM 421 CA GLN A 26 0.286 -7.967 4.758 1.00 0.00 C ATOM 422 C GLN A 26 -0.375 -6.631 4.431 1.00 0.00 C ATOM 423 O GLN A 26 0.313 -5.663 4.103 1.00 0.00 O ATOM 424 CB GLN A 26 0.314 -8.829 3.495 1.00 0.00 C ATOM 425 CG GLN A 26 1.142 -10.102 3.748 1.00 0.00 C ATOM 426 CD GLN A 26 1.050 -11.052 2.553 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.106 -11.264 1.980 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 2.056 -11.622 2.137 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.836 -9.560 5.546 1.00 0.00 H new ATOM 0 HA GLN A 26 1.301 -7.777 5.107 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.702 -9.097 3.205 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.743 -8.264 2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.183 -9.835 3.927 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.782 -10.604 4.646 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.958 -11.456 2.584 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.989 -12.261 1.345 1.00 0.00 H new ATOM 437 N LYS A 27 -1.709 -6.597 4.507 1.00 0.00 N ATOM 438 CA LYS A 27 -2.470 -5.382 4.211 1.00 0.00 C ATOM 439 C LYS A 27 -2.076 -4.267 5.184 1.00 0.00 C ATOM 440 O LYS A 27 -1.568 -3.219 4.773 1.00 0.00 O ATOM 441 CB LYS A 27 -3.974 -5.699 4.335 1.00 0.00 C ATOM 442 CG LYS A 27 -4.837 -4.460 4.027 1.00 0.00 C ATOM 443 CD LYS A 27 -6.316 -4.786 4.296 1.00 0.00 C ATOM 444 CE LYS A 27 -6.611 -4.737 5.806 1.00 0.00 C ATOM 445 NZ LYS A 27 -7.689 -5.715 6.141 1.00 0.00 N ATOM 0 H LYS A 27 -2.283 -7.398 4.771 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.251 -5.043 3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.235 -6.506 3.650 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.191 -6.054 5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.520 -3.620 4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.703 -4.159 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.953 -4.074 3.771 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.554 -5.775 3.905 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.708 -4.969 6.370 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.917 -3.731 6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.455 -5.227 6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.064 -6.132 5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.300 -6.468 6.744 1.00 0.00 H new ATOM 459 N ARG A 28 -2.321 -4.515 6.471 1.00 0.00 N ATOM 460 CA ARG A 28 -2.001 -3.549 7.522 1.00 0.00 C ATOM 461 C ARG A 28 -0.502 -3.236 7.543 1.00 0.00 C ATOM 462 O ARG A 28 -0.105 -2.093 7.784 1.00 0.00 O ATOM 463 CB ARG A 28 -2.434 -4.113 8.886 1.00 0.00 C ATOM 464 CG ARG A 28 -2.252 -3.051 9.985 1.00 0.00 C ATOM 465 CD ARG A 28 -2.612 -3.645 11.355 1.00 0.00 C ATOM 466 NE ARG A 28 -4.024 -4.036 11.390 1.00 0.00 N ATOM 467 CZ ARG A 28 -4.577 -4.601 12.467 1.00 0.00 C ATOM 468 NH1 ARG A 28 -3.869 -4.826 13.542 1.00 0.00 N ATOM 469 NH2 ARG A 28 -5.836 -4.932 12.446 1.00 0.00 N ATOM 0 H ARG A 28 -2.741 -5.380 6.811 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.539 -2.624 7.317 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.477 -4.427 8.843 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.845 -4.998 9.125 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.221 -2.697 9.993 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.884 -2.188 9.776 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.983 -4.512 11.559 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.411 -2.915 12.139 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.603 -3.872 10.566 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.882 -4.570 13.566 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.303 -5.258 14.358 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.395 -4.760 11.610 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.264 -5.364 13.265 1.00 0.00 H new ATOM 483 N ALA A 29 0.321 -4.265 7.308 1.00 0.00 N ATOM 484 CA ALA A 29 1.778 -4.108 7.324 1.00 0.00 C ATOM 485 C ALA A 29 2.264 -3.109 6.268 1.00 0.00 C ATOM 486 O ALA A 29 3.091 -2.245 6.577 1.00 0.00 O ATOM 487 CB ALA A 29 2.451 -5.466 7.092 1.00 0.00 C ATOM 0 H ALA A 29 0.003 -5.213 7.105 1.00 0.00 H new ATOM 0 HA ALA A 29 2.052 -3.716 8.303 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.534 -5.342 7.105 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.155 -6.158 7.880 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.143 -5.864 6.125 1.00 0.00 H new ATOM 493 N PHE A 30 1.771 -3.234 5.026 1.00 0.00 N ATOM 494 CA PHE A 30 2.201 -2.328 3.953 1.00 0.00 C ATOM 495 C PHE A 30 1.839 -0.879 4.276 1.00 0.00 C ATOM 496 O PHE A 30 2.724 -0.029 4.366 1.00 0.00 O ATOM 497 CB PHE A 30 1.558 -2.728 2.614 1.00 0.00 C ATOM 498 CG PHE A 30 2.370 -3.818 1.925 1.00 0.00 C ATOM 499 CD1 PHE A 30 2.817 -4.951 2.633 1.00 0.00 C ATOM 500 CD2 PHE A 30 2.676 -3.691 0.563 1.00 0.00 C ATOM 501 CE1 PHE A 30 3.566 -5.938 1.976 1.00 0.00 C ATOM 502 CE2 PHE A 30 3.422 -4.680 -0.088 1.00 0.00 C ATOM 503 CZ PHE A 30 3.867 -5.801 0.616 1.00 0.00 C ATOM 0 H PHE A 30 1.089 -3.938 4.745 1.00 0.00 H new ATOM 0 HA PHE A 30 3.285 -2.410 3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.541 -3.080 2.785 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.488 -1.855 1.964 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.583 -5.059 3.682 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.335 -2.826 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.911 -6.805 2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.654 -4.576 -1.138 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.443 -6.562 0.111 1.00 0.00 H new ATOM 513 N ILE A 31 0.537 -0.606 4.433 1.00 0.00 N ATOM 514 CA ILE A 31 0.066 0.751 4.724 1.00 0.00 C ATOM 515 C ILE A 31 0.732 1.324 5.987 1.00 0.00 C ATOM 516 O ILE A 31 1.093 2.504 6.007 1.00 0.00 O ATOM 517 CB ILE A 31 -1.478 0.768 4.839 1.00 0.00 C ATOM 518 CG1 ILE A 31 -2.084 0.443 3.445 1.00 0.00 C ATOM 519 CG2 ILE A 31 -1.957 2.153 5.315 1.00 0.00 C ATOM 520 CD1 ILE A 31 -3.622 0.535 3.462 1.00 0.00 C ATOM 0 H ILE A 31 -0.204 -1.304 4.364 1.00 0.00 H new ATOM 0 HA ILE A 31 0.355 1.397 3.895 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.803 0.023 5.565 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.685 1.135 2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.782 -0.559 3.140 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.044 2.155 5.393 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.523 2.373 6.290 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.643 2.912 4.599 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.011 0.302 2.471 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.021 -0.176 4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.923 1.545 3.742 1.00 0.00 H new ATOM 532 N ARG A 32 0.908 0.498 7.028 1.00 0.00 N ATOM 533 CA ARG A 32 1.552 0.972 8.261 1.00 0.00 C ATOM 534 C ARG A 32 2.991 1.406 7.963 1.00 0.00 C ATOM 535 O ARG A 32 3.409 2.517 8.322 1.00 0.00 O ATOM 536 CB ARG A 32 1.545 -0.135 9.329 1.00 0.00 C ATOM 537 CG ARG A 32 2.115 0.406 10.652 1.00 0.00 C ATOM 538 CD ARG A 32 2.114 -0.703 11.712 1.00 0.00 C ATOM 539 NE ARG A 32 2.524 -0.159 13.010 1.00 0.00 N ATOM 540 CZ ARG A 32 2.581 -0.915 14.110 1.00 0.00 C ATOM 541 NH1 ARG A 32 2.275 -2.183 14.066 1.00 0.00 N ATOM 542 NH2 ARG A 32 2.948 -0.381 15.240 1.00 0.00 N ATOM 0 H ARG A 32 0.621 -0.481 7.043 1.00 0.00 H new ATOM 0 HA ARG A 32 0.993 1.826 8.643 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.528 -0.497 9.483 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.138 -0.984 8.988 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.130 0.773 10.498 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.519 1.251 10.996 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.119 -1.141 11.790 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.792 -1.503 11.414 1.00 0.00 H new ATOM 0 HE ARG A 32 2.774 0.828 13.075 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.988 -2.608 13.184 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.323 -2.749 14.913 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.190 0.609 15.281 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.993 -0.953 16.083 1.00 0.00 H new ATOM 556 N SER A 33 3.732 0.528 7.277 1.00 0.00 N ATOM 557 CA SER A 33 5.116 0.821 6.897 1.00 0.00 C ATOM 558 C SER A 33 5.152 2.031 5.964 1.00 0.00 C ATOM 559 O SER A 33 6.104 2.815 5.979 1.00 0.00 O ATOM 560 CB SER A 33 5.741 -0.392 6.198 1.00 0.00 C ATOM 561 OG SER A 33 5.677 -1.519 7.064 1.00 0.00 O ATOM 0 H SER A 33 3.397 -0.387 6.975 1.00 0.00 H new ATOM 0 HA SER A 33 5.689 1.044 7.797 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.212 -0.603 5.268 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.777 -0.180 5.934 1.00 0.00 H new ATOM 0 HG SER A 33 4.818 -1.975 6.945 1.00 0.00 H new ATOM 567 N LEU A 34 4.094 2.161 5.156 1.00 0.00 N ATOM 568 CA LEU A 34 3.963 3.261 4.198 1.00 0.00 C ATOM 569 C LEU A 34 4.005 4.602 4.930 1.00 0.00 C ATOM 570 O LEU A 34 4.701 5.528 4.506 1.00 0.00 O ATOM 571 CB LEU A 34 2.621 3.110 3.459 1.00 0.00 C ATOM 572 CG LEU A 34 2.683 3.734 2.055 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.762 2.934 1.113 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.218 5.202 2.114 1.00 0.00 C ATOM 0 H LEU A 34 3.309 1.510 5.148 1.00 0.00 H new ATOM 0 HA LEU A 34 4.787 3.230 3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.364 2.054 3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.830 3.587 4.037 1.00 0.00 H new ATOM 0 HG LEU A 34 3.708 3.704 1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.798 3.368 0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.097 1.898 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.739 2.970 1.487 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.264 5.639 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.193 5.244 2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.868 5.763 2.786 1.00 0.00 H new ATOM 586 N TYR A 35 3.267 4.679 6.043 1.00 0.00 N ATOM 587 CA TYR A 35 3.232 5.893 6.855 1.00 0.00 C ATOM 588 C TYR A 35 4.623 6.173 7.423 1.00 0.00 C ATOM 589 O TYR A 35 5.082 7.317 7.434 1.00 0.00 O ATOM 590 CB TYR A 35 2.218 5.729 7.998 1.00 0.00 C ATOM 591 CG TYR A 35 2.080 7.034 8.761 1.00 0.00 C ATOM 592 CD1 TYR A 35 1.152 7.998 8.342 1.00 0.00 C ATOM 593 CD2 TYR A 35 2.883 7.280 9.884 1.00 0.00 C ATOM 594 CE1 TYR A 35 1.028 9.203 9.045 1.00 0.00 C ATOM 595 CE2 TYR A 35 2.758 8.486 10.586 1.00 0.00 C ATOM 596 CZ TYR A 35 1.830 9.447 10.166 1.00 0.00 C ATOM 597 OH TYR A 35 1.707 10.634 10.859 1.00 0.00 O ATOM 0 H TYR A 35 2.690 3.917 6.398 1.00 0.00 H new ATOM 0 HA TYR A 35 2.927 6.733 6.232 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.250 5.429 7.596 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.543 4.937 8.672 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.533 7.811 7.477 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.599 6.539 10.208 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.313 9.945 8.722 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.377 8.674 11.451 1.00 0.00 H new ATOM 0 HH TYR A 35 2.336 10.641 11.610 1.00 0.00 H new ATOM 607 N ASP A 36 5.282 5.108 7.895 1.00 0.00 N ATOM 608 CA ASP A 36 6.624 5.228 8.468 1.00 0.00 C ATOM 609 C ASP A 36 7.627 5.748 7.429 1.00 0.00 C ATOM 610 O ASP A 36 8.530 6.519 7.767 1.00 0.00 O ATOM 611 CB ASP A 36 7.085 3.865 9.004 1.00 0.00 C ATOM 612 CG ASP A 36 8.268 4.043 9.960 1.00 0.00 C ATOM 613 OD1 ASP A 36 8.050 4.539 11.054 1.00 0.00 O ATOM 614 OD2 ASP A 36 9.373 3.680 9.587 1.00 0.00 O ATOM 0 H ASP A 36 4.908 4.159 7.891 1.00 0.00 H new ATOM 0 HA ASP A 36 6.582 5.946 9.287 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.262 3.372 9.521 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.373 3.219 8.175 1.00 0.00 H new ATOM 619 N ASP A 37 7.467 5.316 6.168 1.00 0.00 N ATOM 620 CA ASP A 37 8.368 5.739 5.084 1.00 0.00 C ATOM 621 C ASP A 37 7.619 5.823 3.738 1.00 0.00 C ATOM 622 O ASP A 37 7.620 4.861 2.957 1.00 0.00 O ATOM 623 CB ASP A 37 9.544 4.750 4.969 1.00 0.00 C ATOM 624 CG ASP A 37 10.464 4.872 6.188 1.00 0.00 C ATOM 625 OD1 ASP A 37 11.072 5.919 6.348 1.00 0.00 O ATOM 626 OD2 ASP A 37 10.551 3.915 6.941 1.00 0.00 O ATOM 0 H ASP A 37 6.727 4.678 5.875 1.00 0.00 H new ATOM 0 HA ASP A 37 8.748 6.732 5.323 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.165 3.731 4.892 1.00 0.00 H new ATOM 0 HB3 ASP A 37 10.108 4.950 4.058 1.00 0.00 H new ATOM 631 N PRO A 38 6.990 6.952 3.443 1.00 0.00 N ATOM 632 CA PRO A 38 6.240 7.142 2.158 1.00 0.00 C ATOM 633 C PRO A 38 7.146 7.010 0.934 1.00 0.00 C ATOM 634 O PRO A 38 6.660 6.882 -0.189 1.00 0.00 O ATOM 635 CB PRO A 38 5.661 8.561 2.246 1.00 0.00 C ATOM 636 CG PRO A 38 5.790 8.979 3.675 1.00 0.00 C ATOM 637 CD PRO A 38 6.926 8.160 4.285 1.00 0.00 C ATOM 0 HA PRO A 38 5.472 6.378 2.036 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.203 9.243 1.591 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.618 8.576 1.929 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.004 10.046 3.746 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.858 8.804 4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.868 8.709 4.267 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.723 7.910 5.326 1.00 0.00 H new ATOM 645 N SER A 39 8.462 7.060 1.162 1.00 0.00 N ATOM 646 CA SER A 39 9.438 6.954 0.079 1.00 0.00 C ATOM 647 C SER A 39 9.264 5.647 -0.697 1.00 0.00 C ATOM 648 O SER A 39 9.529 5.603 -1.901 1.00 0.00 O ATOM 649 CB SER A 39 10.861 7.030 0.648 1.00 0.00 C ATOM 650 OG SER A 39 11.797 7.130 -0.421 1.00 0.00 O ATOM 0 H SER A 39 8.874 7.173 2.088 1.00 0.00 H new ATOM 0 HA SER A 39 9.272 7.785 -0.607 1.00 0.00 H new ATOM 0 HB2 SER A 39 10.954 7.892 1.308 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.072 6.145 1.248 1.00 0.00 H new ATOM 0 HG SER A 39 12.705 7.180 -0.057 1.00 0.00 H new ATOM 656 N GLN A 40 8.830 4.585 -0.001 1.00 0.00 N ATOM 657 CA GLN A 40 8.636 3.280 -0.639 1.00 0.00 C ATOM 658 C GLN A 40 7.194 3.105 -1.128 1.00 0.00 C ATOM 659 O GLN A 40 6.849 2.045 -1.635 1.00 0.00 O ATOM 660 CB GLN A 40 8.964 2.147 0.357 1.00 0.00 C ATOM 661 CG GLN A 40 10.325 2.384 1.037 1.00 0.00 C ATOM 662 CD GLN A 40 11.450 2.460 0.001 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.620 1.544 -0.805 1.00 0.00 O ATOM 664 NE2 GLN A 40 12.234 3.501 -0.021 1.00 0.00 N ATOM 0 H GLN A 40 8.609 4.606 0.995 1.00 0.00 H new ATOM 0 HA GLN A 40 9.307 3.232 -1.497 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.182 2.086 1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.977 1.191 -0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.292 3.309 1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.529 1.578 1.742 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.093 4.260 0.646 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.988 3.557 -0.706 1.00 0.00 H new ATOM 673 N SER A 41 6.352 4.136 -0.963 1.00 0.00 N ATOM 674 CA SER A 41 4.937 4.060 -1.374 1.00 0.00 C ATOM 675 C SER A 41 4.762 3.422 -2.755 1.00 0.00 C ATOM 676 O SER A 41 3.953 2.502 -2.922 1.00 0.00 O ATOM 677 CB SER A 41 4.319 5.459 -1.388 1.00 0.00 C ATOM 678 OG SER A 41 5.079 6.309 -2.238 1.00 0.00 O ATOM 0 H SER A 41 6.622 5.029 -0.550 1.00 0.00 H new ATOM 0 HA SER A 41 4.430 3.427 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.287 5.408 -1.736 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.294 5.867 -0.377 1.00 0.00 H new ATOM 0 HG SER A 41 5.772 6.762 -1.713 1.00 0.00 H new ATOM 684 N ALA A 42 5.527 3.911 -3.729 1.00 0.00 N ATOM 685 CA ALA A 42 5.458 3.381 -5.089 1.00 0.00 C ATOM 686 C ALA A 42 5.879 1.910 -5.109 1.00 0.00 C ATOM 687 O ALA A 42 5.294 1.095 -5.830 1.00 0.00 O ATOM 688 CB ALA A 42 6.375 4.190 -6.011 1.00 0.00 C ATOM 0 H ALA A 42 6.198 4.669 -3.603 1.00 0.00 H new ATOM 0 HA ALA A 42 4.430 3.460 -5.441 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.319 3.789 -7.023 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.058 5.233 -6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.402 4.124 -5.652 1.00 0.00 H new ATOM 694 N ASN A 43 6.899 1.588 -4.308 1.00 0.00 N ATOM 695 CA ASN A 43 7.409 0.217 -4.229 1.00 0.00 C ATOM 696 C ASN A 43 6.407 -0.704 -3.536 1.00 0.00 C ATOM 697 O ASN A 43 6.113 -1.784 -4.037 1.00 0.00 O ATOM 698 CB ASN A 43 8.734 0.178 -3.454 1.00 0.00 C ATOM 699 CG ASN A 43 9.825 0.987 -4.160 1.00 0.00 C ATOM 700 OD1 ASN A 43 9.663 1.416 -5.304 1.00 0.00 O ATOM 701 ND2 ASN A 43 10.945 1.206 -3.534 1.00 0.00 N ATOM 0 H ASN A 43 7.385 2.254 -3.708 1.00 0.00 H new ATOM 0 HA ASN A 43 7.568 -0.130 -5.250 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.580 0.573 -2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.061 -0.856 -3.344 1.00 0.00 H new ATOM 0 HD21 ASN A 43 11.690 1.733 -3.990 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.078 0.851 -2.587 1.00 0.00 H new ATOM 708 N LEU A 44 5.898 -0.271 -2.375 1.00 0.00 N ATOM 709 CA LEU A 44 4.939 -1.071 -1.607 1.00 0.00 C ATOM 710 C LEU A 44 3.697 -1.382 -2.441 1.00 0.00 C ATOM 711 O LEU A 44 3.200 -2.504 -2.415 1.00 0.00 O ATOM 712 CB LEU A 44 4.503 -0.329 -0.340 1.00 0.00 C ATOM 713 CG LEU A 44 5.703 0.018 0.582 1.00 0.00 C ATOM 714 CD1 LEU A 44 5.182 0.667 1.870 1.00 0.00 C ATOM 715 CD2 LEU A 44 6.505 -1.240 0.946 1.00 0.00 C ATOM 0 H LEU A 44 6.134 0.625 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 44 5.438 -2.001 -1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.985 0.588 -0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.790 -0.943 0.211 1.00 0.00 H new ATOM 0 HG LEU A 44 6.358 0.705 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.022 0.912 2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.636 1.578 1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.516 -0.027 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.339 -0.966 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.858 -1.945 1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.888 -1.703 0.037 1.00 0.00 H new ATOM 727 N LEU A 45 3.208 -0.382 -3.188 1.00 0.00 N ATOM 728 CA LEU A 45 2.030 -0.572 -4.044 1.00 0.00 C ATOM 729 C LEU A 45 2.327 -1.644 -5.096 1.00 0.00 C ATOM 730 O LEU A 45 1.546 -2.582 -5.285 1.00 0.00 O ATOM 731 CB LEU A 45 1.666 0.765 -4.716 1.00 0.00 C ATOM 732 CG LEU A 45 0.661 0.563 -5.875 1.00 0.00 C ATOM 733 CD1 LEU A 45 -0.632 -0.089 -5.362 1.00 0.00 C ATOM 734 CD2 LEU A 45 0.326 1.923 -6.505 1.00 0.00 C ATOM 0 H LEU A 45 3.605 0.557 -3.217 1.00 0.00 H new ATOM 0 HA LEU A 45 1.184 -0.903 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.238 1.441 -3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.570 1.240 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 45 1.115 -0.091 -6.619 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.326 -0.223 -6.192 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.401 -1.059 -4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.088 0.552 -4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.382 1.781 -7.322 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.116 2.574 -5.751 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.238 2.380 -6.890 1.00 0.00 H new ATOM 746 N ALA A 46 3.477 -1.497 -5.751 1.00 0.00 N ATOM 747 CA ALA A 46 3.907 -2.461 -6.769 1.00 0.00 C ATOM 748 C ALA A 46 4.090 -3.839 -6.129 1.00 0.00 C ATOM 749 O ALA A 46 3.700 -4.864 -6.698 1.00 0.00 O ATOM 750 CB ALA A 46 5.227 -2.005 -7.399 1.00 0.00 C ATOM 0 H ALA A 46 4.126 -0.725 -5.598 1.00 0.00 H new ATOM 0 HA ALA A 46 3.145 -2.521 -7.546 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.539 -2.727 -8.154 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.090 -1.029 -7.865 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.993 -1.934 -6.627 1.00 0.00 H new ATOM 756 N GLU A 47 4.674 -3.836 -4.928 1.00 0.00 N ATOM 757 CA GLU A 47 4.908 -5.061 -4.169 1.00 0.00 C ATOM 758 C GLU A 47 3.582 -5.718 -3.789 1.00 0.00 C ATOM 759 O GLU A 47 3.452 -6.940 -3.850 1.00 0.00 O ATOM 760 CB GLU A 47 5.706 -4.727 -2.897 1.00 0.00 C ATOM 761 CG GLU A 47 7.194 -4.519 -3.234 1.00 0.00 C ATOM 762 CD GLU A 47 7.847 -5.843 -3.649 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.885 -6.751 -2.830 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.315 -5.928 -4.776 1.00 0.00 O ATOM 0 H GLU A 47 4.995 -2.989 -4.459 1.00 0.00 H new ATOM 0 HA GLU A 47 5.475 -5.757 -4.787 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.303 -3.827 -2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.600 -5.534 -2.172 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.291 -3.792 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.714 -4.107 -2.369 1.00 0.00 H new ATOM 771 N ALA A 48 2.596 -4.899 -3.410 1.00 0.00 N ATOM 772 CA ALA A 48 1.282 -5.419 -3.039 1.00 0.00 C ATOM 773 C ALA A 48 0.640 -6.086 -4.247 1.00 0.00 C ATOM 774 O ALA A 48 -0.006 -7.128 -4.124 1.00 0.00 O ATOM 775 CB ALA A 48 0.386 -4.292 -2.522 1.00 0.00 C ATOM 0 H ALA A 48 2.683 -3.884 -3.353 1.00 0.00 H new ATOM 0 HA ALA A 48 1.403 -6.153 -2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.589 -4.698 -2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.846 -3.835 -1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.262 -3.540 -3.301 1.00 0.00 H new ATOM 781 N LYS A 49 0.858 -5.488 -5.427 1.00 0.00 N ATOM 782 CA LYS A 49 0.330 -6.046 -6.670 1.00 0.00 C ATOM 783 C LYS A 49 0.981 -7.407 -6.918 1.00 0.00 C ATOM 784 O LYS A 49 0.326 -8.351 -7.365 1.00 0.00 O ATOM 785 CB LYS A 49 0.617 -5.103 -7.845 1.00 0.00 C ATOM 786 CG LYS A 49 -0.490 -5.241 -8.898 1.00 0.00 C ATOM 787 CD LYS A 49 -0.043 -4.583 -10.210 1.00 0.00 C ATOM 788 CE LYS A 49 -1.262 -4.034 -10.960 1.00 0.00 C ATOM 789 NZ LYS A 49 -0.848 -3.593 -12.323 1.00 0.00 N ATOM 0 H LYS A 49 1.392 -4.626 -5.542 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.750 -6.164 -6.584 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.671 -4.073 -7.493 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.585 -5.340 -8.287 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.715 -6.294 -9.067 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -1.407 -4.773 -8.539 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.660 -3.777 -10.001 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.480 -5.310 -10.832 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.034 -4.800 -11.033 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.694 -3.198 -10.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.674 -3.220 -12.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.126 -2.849 -12.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.455 -4.402 -12.845 1.00 0.00 H new ATOM 803 N LYS A 50 2.278 -7.488 -6.591 1.00 0.00 N ATOM 804 CA LYS A 50 3.038 -8.725 -6.736 1.00 0.00 C ATOM 805 C LYS A 50 2.434 -9.793 -5.825 1.00 0.00 C ATOM 806 O LYS A 50 2.248 -10.943 -6.234 1.00 0.00 O ATOM 807 CB LYS A 50 4.499 -8.466 -6.347 1.00 0.00 C ATOM 808 CG LYS A 50 5.377 -9.659 -6.756 1.00 0.00 C ATOM 809 CD LYS A 50 6.855 -9.327 -6.494 1.00 0.00 C ATOM 810 CE LYS A 50 7.181 -9.475 -5.001 1.00 0.00 C ATOM 811 NZ LYS A 50 8.469 -8.785 -4.703 1.00 0.00 N ATOM 0 H LYS A 50 2.819 -6.705 -6.224 1.00 0.00 H new ATOM 0 HA LYS A 50 2.998 -9.071 -7.769 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.857 -7.558 -6.833 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.573 -8.302 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.088 -10.546 -6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.227 -9.889 -7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.492 -9.990 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.069 -8.309 -6.820 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.379 -9.048 -4.399 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.251 -10.530 -4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.368 -8.222 -3.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.220 -9.493 -4.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.718 -8.158 -5.495 1.00 0.00 H new ATOM 825 N LEU A 51 2.111 -9.381 -4.591 1.00 0.00 N ATOM 826 CA LEU A 51 1.499 -10.277 -3.607 1.00 0.00 C ATOM 827 C LEU A 51 0.144 -10.756 -4.127 1.00 0.00 C ATOM 828 O LEU A 51 -0.153 -11.951 -4.096 1.00 0.00 O ATOM 829 CB LEU A 51 1.330 -9.532 -2.256 1.00 0.00 C ATOM 830 CG LEU A 51 2.492 -9.835 -1.273 1.00 0.00 C ATOM 831 CD1 LEU A 51 2.423 -11.294 -0.812 1.00 0.00 C ATOM 832 CD2 LEU A 51 3.869 -9.558 -1.913 1.00 0.00 C ATOM 0 H LEU A 51 2.265 -8.431 -4.253 1.00 0.00 H new ATOM 0 HA LEU A 51 2.142 -11.143 -3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.280 -8.458 -2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.384 -9.822 -1.799 1.00 0.00 H new ATOM 0 HG LEU A 51 2.379 -9.172 -0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.243 -11.497 -0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.473 -11.472 -0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.505 -11.953 -1.676 1.00 0.00 H new ATOM 0 HD21 LEU A 51 4.656 -9.782 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.994 -10.187 -2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.931 -8.509 -2.204 1.00 0.00 H new ATOM 844 N ASN A 52 -0.660 -9.808 -4.620 1.00 0.00 N ATOM 845 CA ASN A 52 -1.979 -10.121 -5.175 1.00 0.00 C ATOM 846 C ASN A 52 -1.844 -11.094 -6.348 1.00 0.00 C ATOM 847 O ASN A 52 -2.553 -12.102 -6.412 1.00 0.00 O ATOM 848 CB ASN A 52 -2.654 -8.814 -5.636 1.00 0.00 C ATOM 849 CG ASN A 52 -3.770 -9.077 -6.655 1.00 0.00 C ATOM 850 OD1 ASN A 52 -4.992 -9.247 -6.243 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -3.514 -9.126 -7.857 1.00 0.00 N flip ATOM 0 H ASN A 52 -0.419 -8.817 -4.645 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.593 -10.595 -4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -3.066 -8.294 -4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -1.906 -8.155 -6.078 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -2.556 -8.993 -8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.260 -9.300 -8.531 1.00 0.00 H new ATOM 858 N ASP A 53 -0.935 -10.777 -7.269 1.00 0.00 N ATOM 859 CA ASP A 53 -0.706 -11.616 -8.445 1.00 0.00 C ATOM 860 C ASP A 53 -0.267 -13.020 -8.040 1.00 0.00 C ATOM 861 O ASP A 53 -0.656 -14.005 -8.674 1.00 0.00 O ATOM 862 CB ASP A 53 0.368 -10.976 -9.335 1.00 0.00 C ATOM 863 CG ASP A 53 0.520 -11.757 -10.644 1.00 0.00 C ATOM 864 OD1 ASP A 53 -0.254 -11.509 -11.555 1.00 0.00 O ATOM 865 OD2 ASP A 53 1.407 -12.594 -10.715 1.00 0.00 O ATOM 0 H ASP A 53 -0.345 -9.946 -7.224 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.643 -11.695 -8.997 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.100 -9.942 -9.551 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.321 -10.954 -8.806 1.00 0.00 H new ATOM 870 N ALA A 54 0.563 -13.100 -6.999 1.00 0.00 N ATOM 871 CA ALA A 54 1.074 -14.384 -6.534 1.00 0.00 C ATOM 872 C ALA A 54 0.005 -15.189 -5.781 1.00 0.00 C ATOM 873 O ALA A 54 -0.218 -16.366 -6.079 1.00 0.00 O ATOM 874 CB ALA A 54 2.287 -14.157 -5.623 1.00 0.00 C ATOM 0 H ALA A 54 0.892 -12.295 -6.467 1.00 0.00 H new ATOM 0 HA ALA A 54 1.367 -14.962 -7.411 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.667 -15.118 -5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.067 -13.637 -6.179 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.990 -13.554 -4.765 1.00 0.00 H new ATOM 880 N GLN A 55 -0.635 -14.549 -4.796 1.00 0.00 N ATOM 881 CA GLN A 55 -1.669 -15.206 -3.981 1.00 0.00 C ATOM 882 C GLN A 55 -2.909 -15.558 -4.807 1.00 0.00 C ATOM 883 O GLN A 55 -3.636 -16.496 -4.466 1.00 0.00 O ATOM 884 CB GLN A 55 -2.087 -14.293 -2.815 1.00 0.00 C ATOM 885 CG GLN A 55 -0.909 -14.078 -1.856 1.00 0.00 C ATOM 886 CD GLN A 55 -1.207 -12.882 -0.958 1.00 0.00 C ATOM 887 OE1 GLN A 55 -1.399 -11.714 -1.505 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -1.276 -13.017 0.263 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.457 -13.577 -4.542 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.237 -16.130 -3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.430 -13.333 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.925 -14.738 -2.278 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.749 -14.971 -1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 55 0.008 -13.906 -2.420 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.125 -13.934 0.684 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -1.485 -12.212 0.854 1.00 0.00 H new ATOM 897 N ALA A 56 -3.159 -14.785 -5.869 1.00 0.00 N ATOM 898 CA ALA A 56 -4.333 -14.999 -6.722 1.00 0.00 C ATOM 899 C ALA A 56 -4.388 -16.437 -7.265 1.00 0.00 C ATOM 900 O ALA A 56 -3.348 -17.036 -7.556 1.00 0.00 O ATOM 901 CB ALA A 56 -4.312 -14.013 -7.893 1.00 0.00 C ATOM 0 H ALA A 56 -2.566 -14.007 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.220 -14.834 -6.111 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.186 -14.177 -8.523 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.327 -12.993 -7.510 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.407 -14.166 -8.481 1.00 0.00 H new ATOM 907 N PRO A 57 -5.582 -16.994 -7.405 1.00 0.00 N ATOM 908 CA PRO A 57 -5.781 -18.387 -7.922 1.00 0.00 C ATOM 909 C PRO A 57 -5.571 -18.482 -9.437 1.00 0.00 C ATOM 910 O PRO A 57 -5.735 -17.494 -10.159 1.00 0.00 O ATOM 911 CB PRO A 57 -7.231 -18.707 -7.545 1.00 0.00 C ATOM 912 CG PRO A 57 -7.924 -17.386 -7.507 1.00 0.00 C ATOM 913 CD PRO A 57 -6.878 -16.354 -7.086 1.00 0.00 C ATOM 0 HA PRO A 57 -5.061 -19.087 -7.499 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.691 -19.372 -8.276 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.286 -19.209 -6.579 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -8.340 -17.139 -8.484 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -8.755 -17.405 -6.802 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -7.003 -15.417 -7.629 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.955 -16.120 -6.024 1.00 0.00 H new ATOM 921 N LYS A 58 -5.213 -19.685 -9.901 1.00 0.00 N ATOM 922 CA LYS A 58 -4.981 -19.936 -11.329 1.00 0.00 C ATOM 923 C LYS A 58 -6.144 -20.733 -11.931 1.00 0.00 C ATOM 924 O LYS A 58 -6.461 -21.784 -11.394 1.00 0.00 O ATOM 925 CB LYS A 58 -3.670 -20.718 -11.514 1.00 0.00 C ATOM 926 CG LYS A 58 -2.479 -19.853 -11.073 1.00 0.00 C ATOM 927 CD LYS A 58 -1.163 -20.602 -11.334 1.00 0.00 C ATOM 928 CE LYS A 58 0.020 -19.773 -10.818 1.00 0.00 C ATOM 929 NZ LYS A 58 1.216 -20.652 -10.670 1.00 0.00 N ATOM 930 OXT LYS A 58 -6.700 -20.282 -12.921 1.00 0.00 O ATOM 0 H LYS A 58 -5.077 -20.503 -9.306 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.909 -18.977 -11.843 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.699 -21.637 -10.929 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.553 -21.008 -12.558 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.484 -18.908 -11.617 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.566 -19.612 -10.014 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.182 -21.572 -10.838 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.048 -20.792 -12.401 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.237 -18.959 -11.510 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.231 -19.318 -9.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.018 -20.090 -10.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.006 -21.414 -9.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.459 -21.066 -11.593 1.00 0.00 H new TER 944 LYS A 58