USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 581 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 NoAdj-H: A 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 36 ASN : amide:sc= -0.617 X(o=-0.63,f=-0.97) USER MOD Set 1.2: A 38 GLN : amide:sc=-0.00907 X(o=-0.63,f=-0.97) USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= -0.0637 USER MOD Set 2.2: A 24 GLN : amide:sc= -0.0644 X(o=-0.13,f=0.22) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.0856 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 2:sc= 0.878! USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.61) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 51 SER OG : rot 180:sc= 0.00168 USER MOD Single : A 54 ASN :FLIP amide:sc= -1.23 F(o=-5.7!,f=-1.2) USER MOD Single : A 57 MET CE :methyl 172:sc= 0 (180deg=-0.073) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -157:sc= -0.256 (180deg=-1.08) USER MOD Single : A 63 GLN : amide:sc= -3.23 K(o=-3.2,f=-4.9!) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 65 ASN : amide:sc= -1.23 K(o=-1.2,f=-3.1!) USER MOD Single : A 71 GLN : amide:sc= -6.31! C(o=-6.3!,f=-8.2!) USER MOD Single : A 72 GLN : amide:sc= -0.0953 K(o=-0.095,f=-1.6!) USER MOD Single : A 77 GLN : amide:sc= -0.0549 X(o=-0.055,f=0) USER MOD Single : A 81 LYS NZ :NH3+ -145:sc= 0.135 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.422 -42.001 28.978 1.00 0.00 N ATOM 2 CA GLY A 1 5.129 -40.777 28.255 1.00 0.00 C ATOM 3 C GLY A 1 4.735 -41.035 26.814 1.00 0.00 C ATOM 4 O GLY A 1 4.752 -42.176 26.354 1.00 0.00 O ATOM 0 H1 GLY A 1 4.675 -42.177 29.679 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.465 -42.797 28.310 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.337 -41.907 29.463 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.322 -40.245 28.759 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.003 -40.127 28.279 1.00 0.00 H new ATOM 8 N SER A 2 4.379 -39.971 26.101 1.00 0.00 N ATOM 9 CA SER A 2 3.973 -40.088 24.705 1.00 0.00 C ATOM 10 C SER A 2 4.274 -38.802 23.942 1.00 0.00 C ATOM 11 O SER A 2 4.511 -37.753 24.542 1.00 0.00 O ATOM 12 CB SER A 2 2.482 -40.414 24.610 1.00 0.00 C ATOM 13 OG SER A 2 2.170 -41.020 23.368 1.00 0.00 O ATOM 0 H SER A 2 4.363 -39.019 26.467 1.00 0.00 H new ATOM 0 HA SER A 2 4.544 -40.900 24.254 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.200 -41.081 25.425 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.899 -39.501 24.729 1.00 0.00 H new ATOM 0 HG SER A 2 1.211 -41.220 23.333 1.00 0.00 H new ATOM 19 N SER A 3 4.264 -38.891 22.616 1.00 0.00 N ATOM 20 CA SER A 3 4.539 -37.736 21.770 1.00 0.00 C ATOM 21 C SER A 3 3.459 -37.572 20.706 1.00 0.00 C ATOM 22 O SER A 3 2.623 -38.454 20.512 1.00 0.00 O ATOM 23 CB SER A 3 5.909 -37.879 21.104 1.00 0.00 C ATOM 24 OG SER A 3 6.945 -37.453 21.972 1.00 0.00 O ATOM 0 H SER A 3 4.068 -39.751 22.104 1.00 0.00 H new ATOM 0 HA SER A 3 4.541 -36.847 22.401 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.072 -38.919 20.821 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.934 -37.291 20.187 1.00 0.00 H new ATOM 0 HG SER A 3 7.810 -37.556 21.524 1.00 0.00 H new ATOM 30 N GLY A 4 3.483 -36.435 20.016 1.00 0.00 N ATOM 31 CA GLY A 4 2.501 -36.175 18.980 1.00 0.00 C ATOM 32 C GLY A 4 3.139 -35.893 17.634 1.00 0.00 C ATOM 33 O GLY A 4 3.894 -36.714 17.114 1.00 0.00 O ATOM 0 H GLY A 4 4.165 -35.690 20.156 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.836 -37.034 18.890 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.886 -35.324 19.272 1.00 0.00 H new ATOM 37 N SER A 5 2.835 -34.730 17.068 1.00 0.00 N ATOM 38 CA SER A 5 3.380 -34.344 15.772 1.00 0.00 C ATOM 39 C SER A 5 3.867 -32.899 15.796 1.00 0.00 C ATOM 40 O SER A 5 3.614 -32.162 16.749 1.00 0.00 O ATOM 41 CB SER A 5 2.325 -34.520 14.678 1.00 0.00 C ATOM 42 OG SER A 5 1.818 -35.844 14.667 1.00 0.00 O ATOM 0 H SER A 5 2.214 -34.038 17.487 1.00 0.00 H new ATOM 0 HA SER A 5 4.229 -34.992 15.556 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.509 -33.816 14.839 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.761 -34.286 13.707 1.00 0.00 H new ATOM 0 HG SER A 5 1.145 -35.931 13.960 1.00 0.00 H new ATOM 48 N SER A 6 4.569 -32.500 14.740 1.00 0.00 N ATOM 49 CA SER A 6 5.096 -31.144 14.640 1.00 0.00 C ATOM 50 C SER A 6 5.578 -30.851 13.222 1.00 0.00 C ATOM 51 O SER A 6 6.011 -31.751 12.504 1.00 0.00 O ATOM 52 CB SER A 6 6.244 -30.946 15.632 1.00 0.00 C ATOM 53 OG SER A 6 7.436 -31.548 15.159 1.00 0.00 O ATOM 0 H SER A 6 4.786 -33.097 13.942 1.00 0.00 H new ATOM 0 HA SER A 6 4.292 -30.449 14.882 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.410 -29.881 15.793 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.974 -31.376 16.596 1.00 0.00 H new ATOM 0 HG SER A 6 8.155 -31.406 15.810 1.00 0.00 H new ATOM 59 N GLY A 7 5.499 -29.584 12.826 1.00 0.00 N ATOM 60 CA GLY A 7 5.929 -29.194 11.497 1.00 0.00 C ATOM 61 C GLY A 7 6.156 -27.700 11.375 1.00 0.00 C ATOM 62 O GLY A 7 6.149 -26.982 12.375 1.00 0.00 O ATOM 0 H GLY A 7 5.145 -28.821 13.403 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.851 -29.720 11.248 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.179 -29.505 10.770 1.00 0.00 H new ATOM 66 N MET A 8 6.359 -27.232 10.148 1.00 0.00 N ATOM 67 CA MET A 8 6.589 -25.813 9.901 1.00 0.00 C ATOM 68 C MET A 8 5.959 -25.382 8.581 1.00 0.00 C ATOM 69 O MET A 8 6.308 -25.897 7.518 1.00 0.00 O ATOM 70 CB MET A 8 8.090 -25.514 9.885 1.00 0.00 C ATOM 71 CG MET A 8 8.901 -26.516 9.080 1.00 0.00 C ATOM 72 SD MET A 8 9.232 -28.035 9.994 1.00 0.00 S ATOM 73 CE MET A 8 10.653 -27.542 10.967 1.00 0.00 C ATOM 0 H MET A 8 6.369 -27.814 9.310 1.00 0.00 H new ATOM 0 HA MET A 8 6.121 -25.248 10.708 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.249 -24.517 9.474 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.460 -25.499 10.910 1.00 0.00 H new ATOM 0 HG2 MET A 8 8.365 -26.758 8.162 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.846 -26.060 8.786 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.977 -28.378 11.587 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.465 -27.248 10.302 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.383 -26.700 11.604 1.00 0.00 H new ATOM 83 N TRP A 9 5.030 -24.436 8.655 1.00 0.00 N ATOM 84 CA TRP A 9 4.350 -23.937 7.465 1.00 0.00 C ATOM 85 C TRP A 9 5.181 -22.859 6.776 1.00 0.00 C ATOM 86 O TRP A 9 5.836 -22.052 7.435 1.00 0.00 O ATOM 87 CB TRP A 9 2.974 -23.380 7.834 1.00 0.00 C ATOM 88 CG TRP A 9 2.079 -24.392 8.483 1.00 0.00 C ATOM 89 CD1 TRP A 9 2.185 -24.885 9.752 1.00 0.00 C ATOM 90 CD2 TRP A 9 0.944 -25.035 7.894 1.00 0.00 C ATOM 91 NE1 TRP A 9 1.183 -25.795 9.988 1.00 0.00 N ATOM 92 CE2 TRP A 9 0.408 -25.905 8.864 1.00 0.00 C ATOM 93 CE3 TRP A 9 0.326 -24.959 6.643 1.00 0.00 C ATOM 94 CZ2 TRP A 9 -0.714 -26.692 8.618 1.00 0.00 C ATOM 95 CZ3 TRP A 9 -0.787 -25.741 6.401 1.00 0.00 C ATOM 96 CH2 TRP A 9 -1.299 -26.598 7.385 1.00 0.00 C ATOM 0 H TRP A 9 4.730 -23.999 9.526 1.00 0.00 H new ATOM 0 HA TRP A 9 4.223 -24.770 6.773 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.102 -22.533 8.508 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.490 -23.001 6.934 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.945 -24.601 10.465 1.00 0.00 H new ATOM 0 HE1 TRP A 9 1.040 -26.306 10.859 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.712 -24.301 5.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.109 -27.354 9.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.271 -25.691 5.437 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -2.172 -27.195 7.166 1.00 0.00 H new ATOM 107 N SER A 10 5.148 -22.852 5.447 1.00 0.00 N ATOM 108 CA SER A 10 5.901 -21.875 4.670 1.00 0.00 C ATOM 109 C SER A 10 5.084 -20.604 4.457 1.00 0.00 C ATOM 110 O SER A 10 4.011 -20.636 3.854 1.00 0.00 O ATOM 111 CB SER A 10 6.303 -22.468 3.318 1.00 0.00 C ATOM 112 OG SER A 10 5.223 -22.428 2.402 1.00 0.00 O ATOM 0 H SER A 10 4.608 -23.512 4.887 1.00 0.00 H new ATOM 0 HA SER A 10 6.801 -21.619 5.229 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.149 -21.914 2.912 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.632 -23.499 3.453 1.00 0.00 H new ATOM 0 HG SER A 10 4.452 -21.995 2.824 1.00 0.00 H new ATOM 118 N TRP A 11 5.599 -19.487 4.957 1.00 0.00 N ATOM 119 CA TRP A 11 4.918 -18.204 4.822 1.00 0.00 C ATOM 120 C TRP A 11 5.451 -17.428 3.623 1.00 0.00 C ATOM 121 O TRP A 11 6.252 -17.945 2.844 1.00 0.00 O ATOM 122 CB TRP A 11 5.088 -17.377 6.097 1.00 0.00 C ATOM 123 CG TRP A 11 6.345 -17.696 6.849 1.00 0.00 C ATOM 124 CD1 TRP A 11 7.621 -17.370 6.488 1.00 0.00 C ATOM 125 CD2 TRP A 11 6.445 -18.404 8.089 1.00 0.00 C ATOM 126 NE1 TRP A 11 8.509 -17.834 7.429 1.00 0.00 N ATOM 127 CE2 TRP A 11 7.813 -18.471 8.421 1.00 0.00 C ATOM 128 CE3 TRP A 11 5.513 -18.987 8.952 1.00 0.00 C ATOM 129 CZ2 TRP A 11 8.268 -19.099 9.578 1.00 0.00 C ATOM 130 CZ3 TRP A 11 5.967 -19.610 10.100 1.00 0.00 C ATOM 131 CH2 TRP A 11 7.333 -19.661 10.405 1.00 0.00 C ATOM 0 H TRP A 11 6.486 -19.443 5.460 1.00 0.00 H new ATOM 0 HA TRP A 11 3.858 -18.399 4.662 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.087 -16.318 5.838 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.231 -17.546 6.748 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.893 -16.827 5.595 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.522 -17.722 7.394 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.457 -18.952 8.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.321 -19.141 9.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.256 -20.065 10.773 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.655 -20.153 11.311 1.00 0.00 H new ATOM 142 N ASP A 12 5.003 -16.186 3.481 1.00 0.00 N ATOM 143 CA ASP A 12 5.436 -15.338 2.377 1.00 0.00 C ATOM 144 C ASP A 12 6.249 -14.153 2.888 1.00 0.00 C ATOM 145 O ASP A 12 6.062 -13.020 2.444 1.00 0.00 O ATOM 146 CB ASP A 12 4.227 -14.838 1.584 1.00 0.00 C ATOM 147 CG ASP A 12 4.548 -14.613 0.119 1.00 0.00 C ATOM 148 OD1 ASP A 12 4.707 -15.612 -0.613 1.00 0.00 O ATOM 149 OD2 ASP A 12 4.642 -13.438 -0.294 1.00 0.00 O ATOM 0 H ASP A 12 4.340 -15.744 4.117 1.00 0.00 H new ATOM 0 HA ASP A 12 6.070 -15.935 1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.416 -15.562 1.668 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.869 -13.906 2.022 1.00 0.00 H new ATOM 154 N VAL A 13 7.153 -14.422 3.826 1.00 0.00 N ATOM 155 CA VAL A 13 7.995 -13.378 4.398 1.00 0.00 C ATOM 156 C VAL A 13 9.169 -13.054 3.481 1.00 0.00 C ATOM 157 O VAL A 13 10.288 -12.838 3.943 1.00 0.00 O ATOM 158 CB VAL A 13 8.535 -13.788 5.781 1.00 0.00 C ATOM 159 CG1 VAL A 13 7.407 -14.294 6.667 1.00 0.00 C ATOM 160 CG2 VAL A 13 9.623 -14.842 5.636 1.00 0.00 C ATOM 0 H VAL A 13 7.320 -15.354 4.205 1.00 0.00 H new ATOM 0 HA VAL A 13 7.370 -12.492 4.508 1.00 0.00 H new ATOM 0 HB VAL A 13 8.972 -12.910 6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 13 7.808 -14.579 7.640 1.00 0.00 H new ATOM 0 HG12 VAL A 13 6.665 -13.506 6.797 1.00 0.00 H new ATOM 0 HG13 VAL A 13 6.938 -15.160 6.200 1.00 0.00 H new ATOM 0 HG21 VAL A 13 9.994 -15.120 6.623 1.00 0.00 H new ATOM 0 HG22 VAL A 13 9.213 -15.722 5.141 1.00 0.00 H new ATOM 0 HG23 VAL A 13 10.443 -14.439 5.041 1.00 0.00 H new ATOM 170 N GLU A 14 8.904 -13.022 2.179 1.00 0.00 N ATOM 171 CA GLU A 14 9.940 -12.725 1.196 1.00 0.00 C ATOM 172 C GLU A 14 10.288 -11.239 1.205 1.00 0.00 C ATOM 173 O GLU A 14 9.580 -10.428 1.804 1.00 0.00 O ATOM 174 CB GLU A 14 9.483 -13.144 -0.202 1.00 0.00 C ATOM 175 CG GLU A 14 9.683 -14.623 -0.490 1.00 0.00 C ATOM 176 CD GLU A 14 9.374 -14.983 -1.930 1.00 0.00 C ATOM 177 OE1 GLU A 14 10.038 -14.434 -2.835 1.00 0.00 O ATOM 178 OE2 GLU A 14 8.468 -15.814 -2.153 1.00 0.00 O ATOM 0 H GLU A 14 7.982 -13.198 1.780 1.00 0.00 H new ATOM 0 HA GLU A 14 10.832 -13.291 1.464 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.427 -12.899 -0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.029 -12.561 -0.944 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.713 -14.897 -0.264 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.045 -15.208 0.172 1.00 0.00 H new ATOM 185 N CYS A 15 11.383 -10.890 0.539 1.00 0.00 N ATOM 186 CA CYS A 15 11.827 -9.502 0.471 1.00 0.00 C ATOM 187 C CYS A 15 11.059 -8.738 -0.602 1.00 0.00 C ATOM 188 O CYS A 15 11.627 -7.912 -1.317 1.00 0.00 O ATOM 189 CB CYS A 15 13.328 -9.439 0.184 1.00 0.00 C ATOM 190 SG CYS A 15 14.366 -9.533 1.662 1.00 0.00 S ATOM 0 H CYS A 15 11.980 -11.549 0.038 1.00 0.00 H new ATOM 0 HA CYS A 15 11.629 -9.035 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.594 -10.257 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.548 -8.511 -0.343 1.00 0.00 H new ATOM 0 HG CYS A 15 15.618 -9.474 1.317 1.00 0.00 H new ATOM 196 N ASP A 16 9.765 -9.020 -0.710 1.00 0.00 N ATOM 197 CA ASP A 16 8.919 -8.359 -1.697 1.00 0.00 C ATOM 198 C ASP A 16 7.702 -7.723 -1.031 1.00 0.00 C ATOM 199 O ASP A 16 6.560 -8.054 -1.352 1.00 0.00 O ATOM 200 CB ASP A 16 8.467 -9.358 -2.764 1.00 0.00 C ATOM 201 CG ASP A 16 9.573 -9.699 -3.742 1.00 0.00 C ATOM 202 OD1 ASP A 16 10.757 -9.536 -3.380 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.255 -10.129 -4.871 1.00 0.00 O ATOM 0 H ASP A 16 9.279 -9.701 -0.127 1.00 0.00 H new ATOM 0 HA ASP A 16 9.505 -7.572 -2.172 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.120 -10.271 -2.279 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.619 -8.944 -3.309 1.00 0.00 H new ATOM 208 N THR A 17 7.955 -6.807 -0.100 1.00 0.00 N ATOM 209 CA THR A 17 6.882 -6.126 0.613 1.00 0.00 C ATOM 210 C THR A 17 7.225 -4.661 0.854 1.00 0.00 C ATOM 211 O THR A 17 8.131 -4.344 1.626 1.00 0.00 O ATOM 212 CB THR A 17 6.589 -6.802 1.965 1.00 0.00 C ATOM 213 OG1 THR A 17 6.009 -8.094 1.752 1.00 0.00 O ATOM 214 CG2 THR A 17 5.647 -5.951 2.803 1.00 0.00 C ATOM 0 H THR A 17 8.894 -6.520 0.177 1.00 0.00 H new ATOM 0 HA THR A 17 5.994 -6.189 -0.017 1.00 0.00 H new ATOM 0 HB THR A 17 7.531 -6.911 2.503 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.827 -8.518 2.617 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.455 -6.449 3.753 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.103 -4.979 2.989 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.707 -5.815 2.268 1.00 0.00 H new ATOM 222 N CYS A 18 6.497 -3.770 0.189 1.00 0.00 N ATOM 223 CA CYS A 18 6.724 -2.337 0.331 1.00 0.00 C ATOM 224 C CYS A 18 6.967 -1.967 1.792 1.00 0.00 C ATOM 225 O CYS A 18 6.057 -2.027 2.617 1.00 0.00 O ATOM 226 CB CYS A 18 5.528 -1.554 -0.213 1.00 0.00 C ATOM 227 SG CYS A 18 5.689 0.254 -0.054 1.00 0.00 S ATOM 0 H CYS A 18 5.744 -4.016 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 18 7.612 -2.076 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.391 -1.805 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.628 -1.875 0.311 1.00 0.00 H new ATOM 232 N ALA A 19 8.201 -1.584 2.102 1.00 0.00 N ATOM 233 CA ALA A 19 8.564 -1.202 3.461 1.00 0.00 C ATOM 234 C ALA A 19 7.919 0.124 3.849 1.00 0.00 C ATOM 235 O ALA A 19 7.572 0.340 5.010 1.00 0.00 O ATOM 236 CB ALA A 19 10.077 -1.116 3.599 1.00 0.00 C ATOM 0 H ALA A 19 8.967 -1.530 1.430 1.00 0.00 H new ATOM 0 HA ALA A 19 8.192 -1.969 4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.334 -0.830 4.619 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.519 -2.086 3.372 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.464 -0.370 2.905 1.00 0.00 H new ATOM 242 N ILE A 20 7.763 1.009 2.870 1.00 0.00 N ATOM 243 CA ILE A 20 7.160 2.314 3.110 1.00 0.00 C ATOM 244 C ILE A 20 5.876 2.186 3.923 1.00 0.00 C ATOM 245 O ILE A 20 5.703 2.859 4.940 1.00 0.00 O ATOM 246 CB ILE A 20 6.846 3.041 1.788 1.00 0.00 C ATOM 247 CG1 ILE A 20 8.116 3.187 0.948 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.228 4.403 2.067 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.847 3.322 -0.535 1.00 0.00 C ATOM 0 H ILE A 20 8.046 0.846 1.904 1.00 0.00 H new ATOM 0 HA ILE A 20 7.887 2.898 3.673 1.00 0.00 H new ATOM 0 HB ILE A 20 6.127 2.447 1.224 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.670 4.062 1.290 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.755 2.320 1.116 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.012 4.905 1.124 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.304 4.275 2.630 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.925 5.007 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.792 3.422 -1.069 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.321 2.437 -0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.234 4.205 -0.715 1.00 0.00 H new ATOM 261 N CYS A 21 4.980 1.315 3.470 1.00 0.00 N ATOM 262 CA CYS A 21 3.712 1.096 4.156 1.00 0.00 C ATOM 263 C CYS A 21 3.649 -0.310 4.745 1.00 0.00 C ATOM 264 O CYS A 21 2.740 -0.634 5.509 1.00 0.00 O ATOM 265 CB CYS A 21 2.544 1.311 3.192 1.00 0.00 C ATOM 266 SG CYS A 21 2.481 0.113 1.821 1.00 0.00 S ATOM 0 H CYS A 21 5.109 0.750 2.631 1.00 0.00 H new ATOM 0 HA CYS A 21 3.638 1.816 4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.610 1.256 3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.609 2.317 2.778 1.00 0.00 H new ATOM 271 N ARG A 22 4.620 -1.142 4.383 1.00 0.00 N ATOM 272 CA ARG A 22 4.675 -2.513 4.874 1.00 0.00 C ATOM 273 C ARG A 22 3.540 -3.347 4.286 1.00 0.00 C ATOM 274 O ARG A 22 2.943 -4.175 4.974 1.00 0.00 O ATOM 275 CB ARG A 22 4.598 -2.534 6.402 1.00 0.00 C ATOM 276 CG ARG A 22 5.580 -1.588 7.074 1.00 0.00 C ATOM 277 CD ARG A 22 7.014 -2.072 6.919 1.00 0.00 C ATOM 278 NE ARG A 22 7.850 -1.673 8.048 1.00 0.00 N ATOM 279 CZ ARG A 22 9.175 -1.591 7.988 1.00 0.00 C ATOM 280 NH1 ARG A 22 9.810 -1.878 6.860 1.00 0.00 N ATOM 281 NH2 ARG A 22 9.867 -1.220 9.057 1.00 0.00 N ATOM 0 H ARG A 22 5.380 -0.890 3.751 1.00 0.00 H new ATOM 0 HA ARG A 22 5.624 -2.947 4.559 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.586 -2.272 6.710 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.786 -3.549 6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.482 -0.592 6.641 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.337 -1.501 8.133 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.022 -3.158 6.827 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.434 -1.671 5.997 1.00 0.00 H new ATOM 0 HE ARG A 22 7.392 -1.445 8.930 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.281 -2.163 6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.827 -1.814 6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.382 -0.997 9.926 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.884 -1.157 9.010 1.00 0.00 H new ATOM 295 N VAL A 23 3.247 -3.121 3.009 1.00 0.00 N ATOM 296 CA VAL A 23 2.184 -3.851 2.328 1.00 0.00 C ATOM 297 C VAL A 23 2.705 -4.530 1.066 1.00 0.00 C ATOM 298 O VAL A 23 3.553 -3.983 0.361 1.00 0.00 O ATOM 299 CB VAL A 23 1.016 -2.920 1.952 1.00 0.00 C ATOM 300 CG1 VAL A 23 -0.090 -3.703 1.260 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.484 -2.208 3.186 1.00 0.00 C ATOM 0 H VAL A 23 3.731 -2.438 2.425 1.00 0.00 H new ATOM 0 HA VAL A 23 1.825 -4.610 3.023 1.00 0.00 H new ATOM 0 HB VAL A 23 1.385 -2.166 1.256 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.907 -3.029 1.002 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.302 -4.162 0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.459 -4.480 1.929 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.341 -1.554 2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.131 -2.945 3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.280 -1.614 3.635 1.00 0.00 H new ATOM 311 N GLN A 24 2.192 -5.724 0.789 1.00 0.00 N ATOM 312 CA GLN A 24 2.606 -6.478 -0.389 1.00 0.00 C ATOM 313 C GLN A 24 2.718 -5.567 -1.607 1.00 0.00 C ATOM 314 O GLN A 24 1.711 -5.103 -2.143 1.00 0.00 O ATOM 315 CB GLN A 24 1.615 -7.608 -0.671 1.00 0.00 C ATOM 316 CG GLN A 24 1.640 -8.714 0.371 1.00 0.00 C ATOM 317 CD GLN A 24 2.805 -9.665 0.186 1.00 0.00 C ATOM 318 OE1 GLN A 24 2.901 -10.358 -0.827 1.00 0.00 O ATOM 319 NE2 GLN A 24 3.700 -9.703 1.167 1.00 0.00 N ATOM 0 H GLN A 24 1.490 -6.190 1.363 1.00 0.00 H new ATOM 0 HA GLN A 24 3.588 -6.907 -0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.609 -7.193 -0.724 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.834 -8.037 -1.649 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.693 -8.270 1.365 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.707 -9.275 0.322 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.581 -9.111 1.989 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.506 -10.324 1.098 1.00 0.00 H new ATOM 328 N VAL A 25 3.949 -5.314 -2.040 1.00 0.00 N ATOM 329 CA VAL A 25 4.193 -4.459 -3.195 1.00 0.00 C ATOM 330 C VAL A 25 3.282 -4.835 -4.359 1.00 0.00 C ATOM 331 O VAL A 25 2.684 -3.968 -4.997 1.00 0.00 O ATOM 332 CB VAL A 25 5.659 -4.545 -3.658 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.042 -5.986 -3.955 1.00 0.00 C ATOM 334 CG2 VAL A 25 5.886 -3.662 -4.876 1.00 0.00 C ATOM 0 H VAL A 25 4.793 -5.689 -1.608 1.00 0.00 H new ATOM 0 HA VAL A 25 3.978 -3.437 -2.883 1.00 0.00 H new ATOM 0 HB VAL A 25 6.298 -4.184 -2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.081 -6.026 -4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.920 -6.588 -3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.399 -6.378 -4.743 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.927 -3.735 -5.189 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.238 -3.990 -5.689 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.655 -2.627 -4.623 1.00 0.00 H new ATOM 344 N MET A 26 3.180 -6.132 -4.628 1.00 0.00 N ATOM 345 CA MET A 26 2.340 -6.623 -5.715 1.00 0.00 C ATOM 346 C MET A 26 0.896 -6.165 -5.534 1.00 0.00 C ATOM 347 O MET A 26 0.205 -5.859 -6.506 1.00 0.00 O ATOM 348 CB MET A 26 2.398 -8.150 -5.783 1.00 0.00 C ATOM 349 CG MET A 26 3.810 -8.698 -5.918 1.00 0.00 C ATOM 350 SD MET A 26 3.867 -10.252 -6.831 1.00 0.00 S ATOM 351 CE MET A 26 4.517 -9.695 -8.405 1.00 0.00 C ATOM 0 H MET A 26 3.668 -6.862 -4.109 1.00 0.00 H new ATOM 0 HA MET A 26 2.720 -6.211 -6.650 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.941 -8.563 -4.884 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.802 -8.491 -6.629 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.435 -7.961 -6.423 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.234 -8.849 -4.925 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.611 -10.545 -9.081 1.00 0.00 H new ATOM 0 HE2 MET A 26 3.840 -8.959 -8.838 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.497 -9.242 -8.254 1.00 0.00 H new ATOM 361 N ASP A 27 0.446 -6.122 -4.285 1.00 0.00 N ATOM 362 CA ASP A 27 -0.916 -5.701 -3.977 1.00 0.00 C ATOM 363 C ASP A 27 -0.956 -4.224 -3.598 1.00 0.00 C ATOM 364 O ASP A 27 0.074 -3.623 -3.295 1.00 0.00 O ATOM 365 CB ASP A 27 -1.490 -6.548 -2.840 1.00 0.00 C ATOM 366 CG ASP A 27 -1.757 -7.979 -3.262 1.00 0.00 C ATOM 367 OD1 ASP A 27 -1.149 -8.428 -4.257 1.00 0.00 O ATOM 368 OD2 ASP A 27 -2.574 -8.650 -2.598 1.00 0.00 O ATOM 0 H ASP A 27 1.004 -6.373 -3.469 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.525 -5.845 -4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.794 -6.544 -2.001 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.418 -6.097 -2.488 1.00 0.00 H new ATOM 373 N ALA A 28 -2.152 -3.645 -3.619 1.00 0.00 N ATOM 374 CA ALA A 28 -2.326 -2.239 -3.276 1.00 0.00 C ATOM 375 C ALA A 28 -2.049 -1.996 -1.797 1.00 0.00 C ATOM 376 O ALA A 28 -2.234 -2.885 -0.965 1.00 0.00 O ATOM 377 CB ALA A 28 -3.732 -1.778 -3.635 1.00 0.00 C ATOM 0 H ALA A 28 -3.015 -4.128 -3.870 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.607 -1.658 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.848 -0.726 -3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.895 -1.906 -4.705 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.461 -2.371 -3.084 1.00 0.00 H new ATOM 383 N CYS A 29 -1.604 -0.786 -1.474 1.00 0.00 N ATOM 384 CA CYS A 29 -1.301 -0.425 -0.094 1.00 0.00 C ATOM 385 C CYS A 29 -2.581 -0.201 0.704 1.00 0.00 C ATOM 386 O CYS A 29 -3.641 0.069 0.137 1.00 0.00 O ATOM 387 CB CYS A 29 -0.434 0.835 -0.053 1.00 0.00 C ATOM 388 SG CYS A 29 -1.225 2.305 -0.781 1.00 0.00 S ATOM 0 H CYS A 29 -1.445 -0.039 -2.150 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.752 -1.251 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.174 1.051 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.499 0.639 -0.581 1.00 0.00 H new ATOM 393 N LEU A 30 -2.477 -0.314 2.024 1.00 0.00 N ATOM 394 CA LEU A 30 -3.626 -0.123 2.902 1.00 0.00 C ATOM 395 C LEU A 30 -4.282 1.231 2.653 1.00 0.00 C ATOM 396 O LEU A 30 -5.419 1.465 3.062 1.00 0.00 O ATOM 397 CB LEU A 30 -3.198 -0.235 4.366 1.00 0.00 C ATOM 398 CG LEU A 30 -3.111 -1.652 4.934 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.532 -1.629 6.340 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.482 -2.313 4.930 1.00 0.00 C ATOM 0 H LEU A 30 -1.608 -0.537 2.510 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.354 -0.904 2.683 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.223 0.239 4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.900 0.336 4.974 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.446 -2.237 4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.478 -2.646 6.728 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.532 -1.197 6.315 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.171 -1.028 6.987 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.401 -3.321 5.338 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.170 -1.728 5.541 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.858 -2.364 3.908 1.00 0.00 H new ATOM 412 N ARG A 31 -3.558 2.119 1.980 1.00 0.00 N ATOM 413 CA ARG A 31 -4.069 3.450 1.676 1.00 0.00 C ATOM 414 C ARG A 31 -4.923 3.428 0.412 1.00 0.00 C ATOM 415 O ARG A 31 -5.946 4.109 0.329 1.00 0.00 O ATOM 416 CB ARG A 31 -2.914 4.438 1.507 1.00 0.00 C ATOM 417 CG ARG A 31 -1.942 4.444 2.676 1.00 0.00 C ATOM 418 CD ARG A 31 -0.793 3.473 2.451 1.00 0.00 C ATOM 419 NE ARG A 31 0.378 3.816 3.253 1.00 0.00 N ATOM 420 CZ ARG A 31 1.290 4.706 2.878 1.00 0.00 C ATOM 421 NH1 ARG A 31 1.167 5.340 1.720 1.00 0.00 N ATOM 422 NH2 ARG A 31 2.329 4.964 3.662 1.00 0.00 N ATOM 0 H ARG A 31 -2.615 1.941 1.635 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.693 3.771 2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.370 4.195 0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.321 5.441 1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.547 5.450 2.817 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.471 4.178 3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.119 2.463 2.698 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.521 3.471 1.395 1.00 0.00 H new ATOM 0 HE ARG A 31 0.502 3.347 4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.370 5.145 1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.869 6.023 1.435 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.428 4.479 4.554 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.029 5.648 3.373 1.00 0.00 H new ATOM 436 N CYS A 32 -4.497 2.643 -0.571 1.00 0.00 N ATOM 437 CA CYS A 32 -5.221 2.532 -1.832 1.00 0.00 C ATOM 438 C CYS A 32 -6.373 1.540 -1.712 1.00 0.00 C ATOM 439 O CYS A 32 -7.453 1.759 -2.260 1.00 0.00 O ATOM 440 CB CYS A 32 -4.273 2.098 -2.952 1.00 0.00 C ATOM 441 SG CYS A 32 -3.166 3.418 -3.544 1.00 0.00 S ATOM 0 H CYS A 32 -3.653 2.073 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.633 3.512 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.668 1.263 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.864 1.731 -3.791 1.00 0.00 H new ATOM 446 N GLN A 33 -6.135 0.449 -0.991 1.00 0.00 N ATOM 447 CA GLN A 33 -7.154 -0.577 -0.800 1.00 0.00 C ATOM 448 C GLN A 33 -8.369 -0.009 -0.075 1.00 0.00 C ATOM 449 O GLN A 33 -9.507 -0.371 -0.374 1.00 0.00 O ATOM 450 CB GLN A 33 -6.579 -1.755 -0.011 1.00 0.00 C ATOM 451 CG GLN A 33 -5.428 -2.456 -0.715 1.00 0.00 C ATOM 452 CD GLN A 33 -5.175 -3.849 -0.175 1.00 0.00 C ATOM 453 OE1 GLN A 33 -6.011 -4.743 -0.315 1.00 0.00 O ATOM 454 NE2 GLN A 33 -4.018 -4.042 0.446 1.00 0.00 N ATOM 0 H GLN A 33 -5.247 0.253 -0.530 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.471 -0.927 -1.783 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -6.236 -1.398 0.960 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.373 -2.478 0.177 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.643 -2.518 -1.782 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.523 -1.859 -0.606 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.355 -3.273 0.539 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.792 -4.960 0.830 1.00 0.00 H new ATOM 463 N ALA A 34 -8.120 0.882 0.879 1.00 0.00 N ATOM 464 CA ALA A 34 -9.195 1.501 1.645 1.00 0.00 C ATOM 465 C ALA A 34 -10.098 2.339 0.746 1.00 0.00 C ATOM 466 O ALA A 34 -11.317 2.351 0.915 1.00 0.00 O ATOM 467 CB ALA A 34 -8.619 2.357 2.764 1.00 0.00 C ATOM 0 H ALA A 34 -7.184 1.191 1.140 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.800 0.707 2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.432 2.814 3.328 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.022 1.733 3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.990 3.138 2.337 1.00 0.00 H new ATOM 473 N GLU A 35 -9.491 3.038 -0.208 1.00 0.00 N ATOM 474 CA GLU A 35 -10.242 3.880 -1.132 1.00 0.00 C ATOM 475 C GLU A 35 -10.499 3.150 -2.447 1.00 0.00 C ATOM 476 O GLU A 35 -11.192 3.659 -3.327 1.00 0.00 O ATOM 477 CB GLU A 35 -9.486 5.183 -1.399 1.00 0.00 C ATOM 478 CG GLU A 35 -9.719 6.250 -0.342 1.00 0.00 C ATOM 479 CD GLU A 35 -10.897 7.148 -0.669 1.00 0.00 C ATOM 480 OE1 GLU A 35 -10.937 7.688 -1.794 1.00 0.00 O ATOM 481 OE2 GLU A 35 -11.778 7.310 0.201 1.00 0.00 O ATOM 0 H GLU A 35 -8.483 3.038 -0.361 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.202 4.113 -0.672 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.419 4.969 -1.458 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.786 5.575 -2.371 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.889 5.770 0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.820 6.858 -0.241 1.00 0.00 H new ATOM 488 N ASN A 36 -9.935 1.953 -2.572 1.00 0.00 N ATOM 489 CA ASN A 36 -10.102 1.152 -3.780 1.00 0.00 C ATOM 490 C ASN A 36 -9.465 1.842 -4.982 1.00 0.00 C ATOM 491 O ASN A 36 -9.979 1.769 -6.098 1.00 0.00 O ATOM 492 CB ASN A 36 -11.587 0.901 -4.049 1.00 0.00 C ATOM 493 CG ASN A 36 -11.811 -0.046 -5.213 1.00 0.00 C ATOM 494 OD1 ASN A 36 -11.240 -1.135 -5.261 1.00 0.00 O ATOM 495 ND2 ASN A 36 -12.647 0.368 -6.159 1.00 0.00 N ATOM 0 H ASN A 36 -9.359 1.516 -1.852 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.601 0.196 -3.625 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.051 0.488 -3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -12.082 1.850 -4.256 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -12.838 -0.225 -6.967 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -13.098 1.279 -6.078 1.00 0.00 H new ATOM 502 N LYS A 37 -8.342 2.511 -4.747 1.00 0.00 N ATOM 503 CA LYS A 37 -7.632 3.214 -5.809 1.00 0.00 C ATOM 504 C LYS A 37 -6.522 2.343 -6.389 1.00 0.00 C ATOM 505 O LYS A 37 -5.561 2.851 -6.968 1.00 0.00 O ATOM 506 CB LYS A 37 -7.044 4.523 -5.279 1.00 0.00 C ATOM 507 CG LYS A 37 -8.094 5.555 -4.908 1.00 0.00 C ATOM 508 CD LYS A 37 -8.579 6.321 -6.128 1.00 0.00 C ATOM 509 CE LYS A 37 -7.549 7.340 -6.592 1.00 0.00 C ATOM 510 NZ LYS A 37 -7.854 7.854 -7.956 1.00 0.00 N ATOM 0 H LYS A 37 -7.903 2.581 -3.829 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.345 3.439 -6.602 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.432 4.308 -4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.382 4.946 -6.034 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.939 5.060 -4.429 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.679 6.253 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.791 5.622 -6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.514 6.829 -5.892 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.519 8.172 -5.889 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.559 6.884 -6.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.130 8.546 -8.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.858 7.064 -8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.788 8.312 -7.954 1.00 0.00 H new ATOM 524 N GLN A 38 -6.661 1.031 -6.231 1.00 0.00 N ATOM 525 CA GLN A 38 -5.669 0.091 -6.741 1.00 0.00 C ATOM 526 C GLN A 38 -5.302 0.416 -8.185 1.00 0.00 C ATOM 527 O GLN A 38 -4.126 0.440 -8.545 1.00 0.00 O ATOM 528 CB GLN A 38 -6.198 -1.341 -6.646 1.00 0.00 C ATOM 529 CG GLN A 38 -6.676 -1.723 -5.255 1.00 0.00 C ATOM 530 CD GLN A 38 -7.833 -2.702 -5.284 1.00 0.00 C ATOM 531 OE1 GLN A 38 -7.973 -3.489 -6.220 1.00 0.00 O ATOM 532 NE2 GLN A 38 -8.671 -2.659 -4.255 1.00 0.00 N ATOM 0 H GLN A 38 -7.450 0.595 -5.754 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.771 0.181 -6.129 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.021 -1.463 -7.350 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.412 -2.031 -6.953 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.848 -2.161 -4.698 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.979 -0.823 -4.719 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.518 -1.991 -3.500 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.468 -3.294 -4.220 1.00 0.00 H new ATOM 541 N GLU A 39 -6.317 0.666 -9.006 1.00 0.00 N ATOM 542 CA GLU A 39 -6.100 0.989 -10.412 1.00 0.00 C ATOM 543 C GLU A 39 -4.879 1.888 -10.581 1.00 0.00 C ATOM 544 O GLU A 39 -4.228 1.880 -11.626 1.00 0.00 O ATOM 545 CB GLU A 39 -7.336 1.674 -10.998 1.00 0.00 C ATOM 546 CG GLU A 39 -7.584 3.065 -10.438 1.00 0.00 C ATOM 547 CD GLU A 39 -8.735 3.773 -11.126 1.00 0.00 C ATOM 548 OE1 GLU A 39 -9.848 3.206 -11.155 1.00 0.00 O ATOM 549 OE2 GLU A 39 -8.524 4.893 -11.635 1.00 0.00 O ATOM 0 H GLU A 39 -7.297 0.651 -8.723 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.921 0.057 -10.949 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.225 1.742 -12.080 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.211 1.053 -10.806 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.793 2.991 -9.371 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.679 3.663 -10.545 1.00 0.00 H new ATOM 556 N ASP A 40 -4.574 2.663 -9.546 1.00 0.00 N ATOM 557 CA ASP A 40 -3.431 3.568 -9.578 1.00 0.00 C ATOM 558 C ASP A 40 -2.224 2.945 -8.883 1.00 0.00 C ATOM 559 O ASP A 40 -1.091 3.078 -9.345 1.00 0.00 O ATOM 560 CB ASP A 40 -3.788 4.898 -8.914 1.00 0.00 C ATOM 561 CG ASP A 40 -2.674 5.921 -9.030 1.00 0.00 C ATOM 562 OD1 ASP A 40 -2.537 6.529 -10.113 1.00 0.00 O ATOM 563 OD2 ASP A 40 -1.940 6.113 -8.039 1.00 0.00 O ATOM 0 H ASP A 40 -5.103 2.683 -8.674 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.172 3.750 -10.621 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.693 5.298 -9.371 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.012 4.727 -7.861 1.00 0.00 H new ATOM 568 N CYS A 41 -2.476 2.266 -7.768 1.00 0.00 N ATOM 569 CA CYS A 41 -1.411 1.624 -7.007 1.00 0.00 C ATOM 570 C CYS A 41 -0.700 0.569 -7.850 1.00 0.00 C ATOM 571 O CYS A 41 -1.122 -0.586 -7.904 1.00 0.00 O ATOM 572 CB CYS A 41 -1.978 0.982 -5.739 1.00 0.00 C ATOM 573 SG CYS A 41 -0.793 0.890 -4.359 1.00 0.00 S ATOM 0 H CYS A 41 -3.408 2.147 -7.372 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.687 2.389 -6.727 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.851 1.549 -5.417 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.322 -0.025 -5.977 1.00 0.00 H new ATOM 578 N VAL A 42 0.382 0.975 -8.506 1.00 0.00 N ATOM 579 CA VAL A 42 1.153 0.066 -9.346 1.00 0.00 C ATOM 580 C VAL A 42 2.472 -0.311 -8.680 1.00 0.00 C ATOM 581 O VAL A 42 2.764 0.123 -7.566 1.00 0.00 O ATOM 582 CB VAL A 42 1.446 0.686 -10.725 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.150 0.958 -11.473 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.261 1.962 -10.572 1.00 0.00 C ATOM 0 H VAL A 42 0.745 1.928 -8.472 1.00 0.00 H new ATOM 0 HA VAL A 42 0.547 -0.830 -9.481 1.00 0.00 H new ATOM 0 HB VAL A 42 2.032 -0.025 -11.308 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.376 1.396 -12.445 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.392 0.023 -11.613 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.464 1.650 -10.897 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.459 2.387 -11.556 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.703 2.681 -9.972 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.206 1.733 -10.078 1.00 0.00 H new ATOM 594 N VAL A 43 3.267 -1.122 -9.371 1.00 0.00 N ATOM 595 CA VAL A 43 4.557 -1.556 -8.848 1.00 0.00 C ATOM 596 C VAL A 43 5.700 -0.777 -9.488 1.00 0.00 C ATOM 597 O VAL A 43 5.950 -0.894 -10.688 1.00 0.00 O ATOM 598 CB VAL A 43 4.780 -3.062 -9.085 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.135 -3.493 -8.544 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.661 -3.873 -8.450 1.00 0.00 C ATOM 0 H VAL A 43 3.040 -1.492 -10.294 1.00 0.00 H new ATOM 0 HA VAL A 43 4.546 -1.362 -7.775 1.00 0.00 H new ATOM 0 HB VAL A 43 4.768 -3.248 -10.159 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.275 -4.560 -8.720 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.923 -2.935 -9.050 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.179 -3.293 -7.473 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.835 -4.934 -8.627 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.638 -3.683 -7.377 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.707 -3.583 -8.890 1.00 0.00 H new ATOM 610 N VAL A 44 6.393 0.018 -8.679 1.00 0.00 N ATOM 611 CA VAL A 44 7.512 0.816 -9.166 1.00 0.00 C ATOM 612 C VAL A 44 8.845 0.181 -8.788 1.00 0.00 C ATOM 613 O VAL A 44 9.162 0.035 -7.608 1.00 0.00 O ATOM 614 CB VAL A 44 7.463 2.251 -8.608 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.268 2.231 -7.100 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.727 3.011 -8.981 1.00 0.00 C ATOM 0 H VAL A 44 6.199 0.127 -7.683 1.00 0.00 H new ATOM 0 HA VAL A 44 7.425 0.853 -10.252 1.00 0.00 H new ATOM 0 HB VAL A 44 6.612 2.767 -9.053 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.236 3.253 -6.724 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.332 1.727 -6.861 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.096 1.698 -6.633 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.675 4.023 -8.579 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.595 2.499 -8.566 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.817 3.056 -10.066 1.00 0.00 H new ATOM 626 N TRP A 45 9.622 -0.194 -9.798 1.00 0.00 N ATOM 627 CA TRP A 45 10.923 -0.814 -9.571 1.00 0.00 C ATOM 628 C TRP A 45 12.039 0.223 -9.637 1.00 0.00 C ATOM 629 O TRP A 45 11.968 1.177 -10.411 1.00 0.00 O ATOM 630 CB TRP A 45 11.173 -1.916 -10.602 1.00 0.00 C ATOM 631 CG TRP A 45 10.253 -3.090 -10.450 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.481 -4.220 -9.719 1.00 0.00 C ATOM 633 CD2 TRP A 45 8.961 -3.249 -11.047 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.409 -5.073 -9.824 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.463 -4.500 -10.633 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.176 -2.457 -11.888 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.217 -4.974 -11.033 1.00 0.00 C ATOM 638 CZ3 TRP A 45 6.940 -2.928 -12.285 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.469 -4.177 -11.858 1.00 0.00 C ATOM 0 H TRP A 45 9.374 -0.080 -10.781 1.00 0.00 H new ATOM 0 HA TRP A 45 10.919 -1.253 -8.574 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.058 -1.500 -11.603 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.204 -2.258 -10.515 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.373 -4.415 -9.143 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.330 -5.985 -9.373 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.530 -1.493 -12.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.853 -5.936 -10.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.326 -2.323 -12.936 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.498 -4.517 -12.186 1.00 0.00 H new ATOM 650 N GLY A 46 13.070 0.030 -8.820 1.00 0.00 N ATOM 651 CA GLY A 46 14.186 0.957 -8.802 1.00 0.00 C ATOM 652 C GLY A 46 15.478 0.319 -9.272 1.00 0.00 C ATOM 653 O GLY A 46 15.590 -0.906 -9.322 1.00 0.00 O ATOM 0 H GLY A 46 13.152 -0.752 -8.170 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.954 1.812 -9.438 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.320 1.339 -7.790 1.00 0.00 H new ATOM 657 N GLU A 47 16.456 1.150 -9.619 1.00 0.00 N ATOM 658 CA GLU A 47 17.745 0.658 -10.090 1.00 0.00 C ATOM 659 C GLU A 47 18.401 -0.237 -9.043 1.00 0.00 C ATOM 660 O GLU A 47 19.230 -1.088 -9.368 1.00 0.00 O ATOM 661 CB GLU A 47 18.670 1.829 -10.429 1.00 0.00 C ATOM 662 CG GLU A 47 18.406 2.438 -11.795 1.00 0.00 C ATOM 663 CD GLU A 47 19.190 1.758 -12.900 1.00 0.00 C ATOM 664 OE1 GLU A 47 20.344 1.353 -12.646 1.00 0.00 O ATOM 665 OE2 GLU A 47 18.650 1.630 -14.018 1.00 0.00 O ATOM 0 H GLU A 47 16.380 2.167 -9.583 1.00 0.00 H new ATOM 0 HA GLU A 47 17.573 0.068 -10.990 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.558 2.602 -9.668 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.704 1.488 -10.386 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.341 2.373 -12.018 1.00 0.00 H new ATOM 0 HG3 GLU A 47 18.663 3.497 -11.772 1.00 0.00 H new ATOM 672 N CYS A 48 18.026 -0.038 -7.784 1.00 0.00 N ATOM 673 CA CYS A 48 18.577 -0.825 -6.688 1.00 0.00 C ATOM 674 C CYS A 48 17.917 -2.199 -6.619 1.00 0.00 C ATOM 675 O CYS A 48 18.144 -2.961 -5.680 1.00 0.00 O ATOM 676 CB CYS A 48 18.388 -0.089 -5.359 1.00 0.00 C ATOM 677 SG CYS A 48 16.649 0.255 -4.941 1.00 0.00 S ATOM 0 H CYS A 48 17.342 0.662 -7.498 1.00 0.00 H new ATOM 0 HA CYS A 48 19.643 -0.962 -6.872 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.832 -0.683 -4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 48 18.935 0.853 -5.397 1.00 0.00 H new ATOM 682 N ASN A 49 17.101 -2.508 -7.621 1.00 0.00 N ATOM 683 CA ASN A 49 16.409 -3.791 -7.675 1.00 0.00 C ATOM 684 C ASN A 49 15.429 -3.929 -6.513 1.00 0.00 C ATOM 685 O ASN A 49 15.404 -4.952 -5.827 1.00 0.00 O ATOM 686 CB ASN A 49 17.417 -4.941 -7.646 1.00 0.00 C ATOM 687 CG ASN A 49 17.853 -5.363 -9.036 1.00 0.00 C ATOM 688 OD1 ASN A 49 17.035 -5.787 -9.853 1.00 0.00 O ATOM 689 ND2 ASN A 49 19.147 -5.248 -9.311 1.00 0.00 N ATOM 0 H ASN A 49 16.903 -1.888 -8.406 1.00 0.00 H new ATOM 0 HA ASN A 49 15.848 -3.834 -8.608 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.292 -4.639 -7.070 1.00 0.00 H new ATOM 0 HB3 ASN A 49 16.975 -5.795 -7.132 1.00 0.00 H new ATOM 0 HD21 ASN A 49 19.499 -5.516 -10.230 1.00 0.00 H new ATOM 0 HD22 ASN A 49 19.789 -4.892 -8.603 1.00 0.00 H new ATOM 696 N HIS A 50 14.625 -2.893 -6.298 1.00 0.00 N ATOM 697 CA HIS A 50 13.642 -2.899 -5.220 1.00 0.00 C ATOM 698 C HIS A 50 12.298 -2.368 -5.707 1.00 0.00 C ATOM 699 O HIS A 50 12.199 -1.232 -6.170 1.00 0.00 O ATOM 700 CB HIS A 50 14.140 -2.059 -4.043 1.00 0.00 C ATOM 701 CG HIS A 50 15.232 -2.717 -3.257 1.00 0.00 C ATOM 702 ND1 HIS A 50 16.104 -2.018 -2.449 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.590 -4.019 -3.157 1.00 0.00 C ATOM 704 CE1 HIS A 50 16.952 -2.861 -1.887 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.661 -4.082 -2.300 1.00 0.00 N ATOM 0 H HIS A 50 14.635 -2.039 -6.855 1.00 0.00 H new ATOM 0 HA HIS A 50 13.507 -3.929 -4.890 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.500 -1.101 -4.418 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.302 -1.847 -3.378 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.121 -4.853 -3.658 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.748 -2.597 -1.206 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.152 -4.933 -2.027 1.00 0.00 H new ATOM 713 N SER A 51 11.265 -3.197 -5.600 1.00 0.00 N ATOM 714 CA SER A 51 9.927 -2.813 -6.033 1.00 0.00 C ATOM 715 C SER A 51 9.155 -2.155 -4.894 1.00 0.00 C ATOM 716 O SER A 51 9.238 -2.584 -3.743 1.00 0.00 O ATOM 717 CB SER A 51 9.162 -4.035 -6.544 1.00 0.00 C ATOM 718 OG SER A 51 9.175 -5.081 -5.588 1.00 0.00 O ATOM 0 H SER A 51 11.329 -4.140 -5.217 1.00 0.00 H new ATOM 0 HA SER A 51 10.028 -2.092 -6.844 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.133 -3.756 -6.768 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.608 -4.384 -7.475 1.00 0.00 H new ATOM 0 HG SER A 51 8.678 -5.850 -5.938 1.00 0.00 H new ATOM 724 N PHE A 52 8.402 -1.110 -5.223 1.00 0.00 N ATOM 725 CA PHE A 52 7.615 -0.391 -4.228 1.00 0.00 C ATOM 726 C PHE A 52 6.291 0.083 -4.821 1.00 0.00 C ATOM 727 O PHE A 52 5.970 -0.218 -5.971 1.00 0.00 O ATOM 728 CB PHE A 52 8.403 0.806 -3.691 1.00 0.00 C ATOM 729 CG PHE A 52 9.678 0.421 -2.995 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.664 0.016 -1.670 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.889 0.464 -3.667 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.835 -0.338 -1.028 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.064 0.111 -3.029 1.00 0.00 C ATOM 734 CZ PHE A 52 12.036 -0.292 -1.708 1.00 0.00 C ATOM 0 H PHE A 52 8.320 -0.742 -6.171 1.00 0.00 H new ATOM 0 HA PHE A 52 7.402 -1.075 -3.407 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.638 1.477 -4.518 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.774 1.363 -2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.728 -0.023 -1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 52 10.916 0.777 -4.700 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.811 -0.651 0.005 1.00 0.00 H new ATOM 0 HE2 PHE A 52 13.002 0.150 -3.563 1.00 0.00 H new ATOM 0 HZ PHE A 52 12.952 -0.571 -1.208 1.00 0.00 H new ATOM 744 N HIS A 53 5.526 0.825 -4.027 1.00 0.00 N ATOM 745 CA HIS A 53 4.236 1.340 -4.472 1.00 0.00 C ATOM 746 C HIS A 53 4.383 2.742 -5.056 1.00 0.00 C ATOM 747 O HIS A 53 4.592 3.710 -4.326 1.00 0.00 O ATOM 748 CB HIS A 53 3.243 1.361 -3.309 1.00 0.00 C ATOM 749 CG HIS A 53 2.811 -0.003 -2.865 1.00 0.00 C ATOM 750 ND1 HIS A 53 2.771 -0.385 -1.541 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.398 -1.076 -3.579 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.353 -1.636 -1.459 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.120 -2.078 -2.682 1.00 0.00 N ATOM 0 H HIS A 53 5.777 1.083 -3.073 1.00 0.00 H new ATOM 0 HA HIS A 53 3.858 0.679 -5.251 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.695 1.882 -2.465 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.364 1.934 -3.603 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.305 -1.133 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.224 -2.201 -0.548 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.787 -3.012 -2.921 1.00 0.00 H new ATOM 761 N ASN A 54 4.274 2.842 -6.377 1.00 0.00 N ATOM 762 CA ASN A 54 4.396 4.125 -7.059 1.00 0.00 C ATOM 763 C ASN A 54 3.852 5.256 -6.191 1.00 0.00 C ATOM 764 O ASN A 54 4.380 6.369 -6.200 1.00 0.00 O ATOM 765 CB ASN A 54 3.652 4.089 -8.395 1.00 0.00 C ATOM 766 CG ASN A 54 2.174 4.390 -8.242 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.455 3.498 -7.570 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.684 5.412 -8.722 1.00 0.00 N flip ATOM 0 H ASN A 54 4.101 2.050 -6.996 1.00 0.00 H new ATOM 0 HA ASN A 54 5.454 4.310 -7.245 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.099 4.813 -9.076 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.775 3.106 -8.850 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.274 6.070 -9.231 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.688 5.601 -8.611 1.00 0.00 H new ATOM 775 N CYS A 55 2.794 4.964 -5.443 1.00 0.00 N ATOM 776 CA CYS A 55 2.178 5.955 -4.569 1.00 0.00 C ATOM 777 C CYS A 55 3.038 6.201 -3.333 1.00 0.00 C ATOM 778 O CYS A 55 3.309 7.346 -2.969 1.00 0.00 O ATOM 779 CB CYS A 55 0.781 5.495 -4.148 1.00 0.00 C ATOM 780 SG CYS A 55 0.757 3.902 -3.265 1.00 0.00 S ATOM 0 H CYS A 55 2.345 4.048 -5.424 1.00 0.00 H new ATOM 0 HA CYS A 55 2.095 6.890 -5.123 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.336 6.258 -3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.153 5.416 -5.036 1.00 0.00 H new ATOM 785 N CYS A 56 3.466 5.119 -2.692 1.00 0.00 N ATOM 786 CA CYS A 56 4.295 5.215 -1.497 1.00 0.00 C ATOM 787 C CYS A 56 5.655 5.826 -1.826 1.00 0.00 C ATOM 788 O CYS A 56 6.192 6.621 -1.056 1.00 0.00 O ATOM 789 CB CYS A 56 4.484 3.833 -0.868 1.00 0.00 C ATOM 790 SG CYS A 56 2.937 3.060 -0.294 1.00 0.00 S ATOM 0 H CYS A 56 3.252 4.164 -2.981 1.00 0.00 H new ATOM 0 HA CYS A 56 3.786 5.864 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.958 3.175 -1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.169 3.920 -0.025 1.00 0.00 H new ATOM 795 N MET A 57 6.204 5.447 -2.975 1.00 0.00 N ATOM 796 CA MET A 57 7.500 5.958 -3.407 1.00 0.00 C ATOM 797 C MET A 57 7.444 7.467 -3.623 1.00 0.00 C ATOM 798 O MET A 57 8.349 8.196 -3.214 1.00 0.00 O ATOM 799 CB MET A 57 7.942 5.263 -4.696 1.00 0.00 C ATOM 800 CG MET A 57 9.448 5.083 -4.803 1.00 0.00 C ATOM 801 SD MET A 57 10.357 6.593 -4.422 1.00 0.00 S ATOM 802 CE MET A 57 11.380 6.038 -3.061 1.00 0.00 C ATOM 0 H MET A 57 5.772 4.788 -3.623 1.00 0.00 H new ATOM 0 HA MET A 57 8.226 5.747 -2.622 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.462 4.286 -4.755 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.592 5.843 -5.550 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.765 4.292 -4.123 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.700 4.757 -5.812 1.00 0.00 H new ATOM 0 HE1 MET A 57 12.101 6.815 -2.807 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.752 5.829 -2.195 1.00 0.00 H new ATOM 0 HE3 MET A 57 11.911 5.132 -3.351 1.00 0.00 H new ATOM 812 N SER A 58 6.378 7.930 -4.268 1.00 0.00 N ATOM 813 CA SER A 58 6.207 9.352 -4.541 1.00 0.00 C ATOM 814 C SER A 58 5.993 10.132 -3.247 1.00 0.00 C ATOM 815 O SER A 58 6.436 11.274 -3.116 1.00 0.00 O ATOM 816 CB SER A 58 5.024 9.573 -5.485 1.00 0.00 C ATOM 817 OG SER A 58 5.113 10.832 -6.129 1.00 0.00 O ATOM 0 H SER A 58 5.620 7.341 -4.611 1.00 0.00 H new ATOM 0 HA SER A 58 7.116 9.717 -5.018 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.998 8.780 -6.232 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.091 9.513 -4.924 1.00 0.00 H new ATOM 0 HG SER A 58 4.346 10.948 -6.728 1.00 0.00 H new ATOM 823 N LEU A 59 5.310 9.508 -2.294 1.00 0.00 N ATOM 824 CA LEU A 59 5.036 10.142 -1.009 1.00 0.00 C ATOM 825 C LEU A 59 6.247 10.049 -0.087 1.00 0.00 C ATOM 826 O LEU A 59 6.481 10.934 0.737 1.00 0.00 O ATOM 827 CB LEU A 59 3.823 9.489 -0.344 1.00 0.00 C ATOM 828 CG LEU A 59 2.524 9.510 -1.150 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.597 8.391 -0.699 1.00 0.00 C ATOM 830 CD2 LEU A 59 1.835 10.861 -1.017 1.00 0.00 C ATOM 0 H LEU A 59 4.936 8.564 -2.387 1.00 0.00 H new ATOM 0 HA LEU A 59 4.820 11.195 -1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.071 8.452 -0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.644 9.987 0.609 1.00 0.00 H new ATOM 0 HG LEU A 59 2.769 9.351 -2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.678 8.422 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.089 7.429 -0.847 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.359 8.519 0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 59 0.912 10.858 -1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.604 11.050 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.495 11.644 -1.390 1.00 0.00 H new ATOM 842 N TRP A 60 7.014 8.975 -0.232 1.00 0.00 N ATOM 843 CA TRP A 60 8.203 8.768 0.587 1.00 0.00 C ATOM 844 C TRP A 60 9.278 9.797 0.255 1.00 0.00 C ATOM 845 O TRP A 60 9.872 10.399 1.149 1.00 0.00 O ATOM 846 CB TRP A 60 8.750 7.355 0.381 1.00 0.00 C ATOM 847 CG TRP A 60 10.137 7.171 0.917 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.309 7.341 0.237 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.497 6.779 2.247 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.375 7.078 1.063 1.00 0.00 N ATOM 851 CE2 TRP A 60 11.903 6.733 2.302 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.767 6.465 3.397 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.592 6.384 3.461 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.452 6.119 4.546 1.00 0.00 C ATOM 855 CH2 TRP A 60 11.852 6.081 4.572 1.00 0.00 C ATOM 0 H TRP A 60 6.834 8.234 -0.909 1.00 0.00 H new ATOM 0 HA TRP A 60 7.920 8.891 1.632 1.00 0.00 H new ATOM 0 HB2 TRP A 60 8.084 6.641 0.865 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.746 7.123 -0.684 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.387 7.639 -0.798 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.358 7.131 0.797 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.687 6.492 3.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.671 6.354 3.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 9.898 5.873 5.440 1.00 0.00 H new ATOM 0 HH2 TRP A 60 12.357 5.807 5.486 1.00 0.00 H new ATOM 866 N VAL A 61 9.525 9.993 -1.036 1.00 0.00 N ATOM 867 CA VAL A 61 10.528 10.950 -1.486 1.00 0.00 C ATOM 868 C VAL A 61 10.253 12.340 -0.923 1.00 0.00 C ATOM 869 O VAL A 61 11.164 13.156 -0.779 1.00 0.00 O ATOM 870 CB VAL A 61 10.577 11.032 -3.023 1.00 0.00 C ATOM 871 CG1 VAL A 61 11.093 9.728 -3.611 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.203 11.371 -3.582 1.00 0.00 C ATOM 0 H VAL A 61 9.044 9.501 -1.789 1.00 0.00 H new ATOM 0 HA VAL A 61 11.491 10.595 -1.118 1.00 0.00 H new ATOM 0 HB VAL A 61 11.266 11.828 -3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 61 11.121 9.805 -4.698 1.00 0.00 H new ATOM 0 HG12 VAL A 61 12.097 9.532 -3.235 1.00 0.00 H new ATOM 0 HG13 VAL A 61 10.431 8.911 -3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 61 9.256 11.425 -4.669 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.491 10.598 -3.291 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.876 12.333 -3.186 1.00 0.00 H new ATOM 882 N LYS A 62 8.991 12.605 -0.605 1.00 0.00 N ATOM 883 CA LYS A 62 8.594 13.895 -0.055 1.00 0.00 C ATOM 884 C LYS A 62 9.470 14.272 1.136 1.00 0.00 C ATOM 885 O LYS A 62 9.761 15.448 1.355 1.00 0.00 O ATOM 886 CB LYS A 62 7.124 13.861 0.370 1.00 0.00 C ATOM 887 CG LYS A 62 6.167 13.571 -0.772 1.00 0.00 C ATOM 888 CD LYS A 62 4.718 13.700 -0.333 1.00 0.00 C ATOM 889 CE LYS A 62 3.781 13.809 -1.526 1.00 0.00 C ATOM 890 NZ LYS A 62 4.167 14.924 -2.434 1.00 0.00 N ATOM 0 H LYS A 62 8.224 11.942 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 62 8.724 14.648 -0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.995 13.102 1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.862 14.819 0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.361 14.260 -1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.345 12.564 -1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.441 12.835 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.606 14.580 0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.788 12.870 -2.080 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.761 13.964 -1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.340 15.222 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.513 15.727 -1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.919 14.603 -3.077 1.00 0.00 H new ATOM 904 N GLN A 63 9.887 13.267 1.899 1.00 0.00 N ATOM 905 CA GLN A 63 10.731 13.495 3.066 1.00 0.00 C ATOM 906 C GLN A 63 12.090 12.824 2.895 1.00 0.00 C ATOM 907 O GLN A 63 13.112 13.352 3.329 1.00 0.00 O ATOM 908 CB GLN A 63 10.044 12.969 4.328 1.00 0.00 C ATOM 909 CG GLN A 63 9.530 11.545 4.193 1.00 0.00 C ATOM 910 CD GLN A 63 8.090 11.487 3.724 1.00 0.00 C ATOM 911 OE1 GLN A 63 7.764 10.784 2.767 1.00 0.00 O ATOM 912 NE2 GLN A 63 7.217 12.227 4.398 1.00 0.00 N ATOM 0 H GLN A 63 9.655 12.288 1.730 1.00 0.00 H new ATOM 0 HA GLN A 63 10.887 14.569 3.166 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.747 13.015 5.160 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.210 13.625 4.578 1.00 0.00 H new ATOM 0 HG2 GLN A 63 10.160 11.001 3.489 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.616 11.039 5.155 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.530 12.795 5.185 1.00 0.00 H new ATOM 0 HE22 GLN A 63 6.233 12.227 4.129 1.00 0.00 H new ATOM 921 N ASN A 64 12.092 11.656 2.260 1.00 0.00 N ATOM 922 CA ASN A 64 13.325 10.912 2.032 1.00 0.00 C ATOM 923 C ASN A 64 13.404 10.418 0.591 1.00 0.00 C ATOM 924 O ASN A 64 12.762 9.435 0.226 1.00 0.00 O ATOM 925 CB ASN A 64 13.415 9.727 2.996 1.00 0.00 C ATOM 926 CG ASN A 64 13.742 10.157 4.413 1.00 0.00 C ATOM 927 OD1 ASN A 64 14.739 10.838 4.652 1.00 0.00 O ATOM 928 ND2 ASN A 64 12.900 9.760 5.360 1.00 0.00 N ATOM 0 H ASN A 64 11.253 11.205 1.894 1.00 0.00 H new ATOM 0 HA ASN A 64 14.164 11.583 2.213 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.468 9.187 2.993 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.179 9.033 2.644 1.00 0.00 H new ATOM 0 HD21 ASN A 64 13.067 10.019 6.332 1.00 0.00 H new ATOM 0 HD22 ASN A 64 12.086 9.196 5.115 1.00 0.00 H new ATOM 935 N ASN A 65 14.197 11.108 -0.223 1.00 0.00 N ATOM 936 CA ASN A 65 14.361 10.739 -1.624 1.00 0.00 C ATOM 937 C ASN A 65 15.378 9.612 -1.775 1.00 0.00 C ATOM 938 O ASN A 65 16.145 9.580 -2.737 1.00 0.00 O ATOM 939 CB ASN A 65 14.802 11.953 -2.444 1.00 0.00 C ATOM 940 CG ASN A 65 14.189 13.245 -1.940 1.00 0.00 C ATOM 941 OD1 ASN A 65 13.078 13.610 -2.326 1.00 0.00 O ATOM 942 ND2 ASN A 65 14.912 13.945 -1.074 1.00 0.00 N ATOM 0 H ASN A 65 14.736 11.925 0.064 1.00 0.00 H new ATOM 0 HA ASN A 65 13.399 10.387 -1.996 1.00 0.00 H new ATOM 0 HB2 ASN A 65 15.889 12.033 -2.413 1.00 0.00 H new ATOM 0 HB3 ASN A 65 14.523 11.804 -3.487 1.00 0.00 H new ATOM 0 HD21 ASN A 65 14.551 14.823 -0.701 1.00 0.00 H new ATOM 0 HD22 ASN A 65 15.828 13.605 -0.782 1.00 0.00 H new ATOM 949 N ARG A 66 15.377 8.690 -0.818 1.00 0.00 N ATOM 950 CA ARG A 66 16.300 7.561 -0.844 1.00 0.00 C ATOM 951 C ARG A 66 15.589 6.269 -0.456 1.00 0.00 C ATOM 952 O ARG A 66 14.848 6.226 0.527 1.00 0.00 O ATOM 953 CB ARG A 66 17.475 7.814 0.103 1.00 0.00 C ATOM 954 CG ARG A 66 18.255 9.079 -0.219 1.00 0.00 C ATOM 955 CD ARG A 66 19.135 9.502 0.948 1.00 0.00 C ATOM 956 NE ARG A 66 19.654 10.856 0.778 1.00 0.00 N ATOM 957 CZ ARG A 66 20.253 11.540 1.747 1.00 0.00 C ATOM 958 NH1 ARG A 66 20.408 10.999 2.947 1.00 0.00 N ATOM 959 NH2 ARG A 66 20.698 12.768 1.515 1.00 0.00 N ATOM 0 H ARG A 66 14.748 8.702 -0.015 1.00 0.00 H new ATOM 0 HA ARG A 66 16.678 7.456 -1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 66 17.100 7.878 1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.152 6.960 0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.873 8.912 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.561 9.883 -0.464 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.561 9.447 1.873 1.00 0.00 H new ATOM 0 HD3 ARG A 66 19.967 8.804 1.047 1.00 0.00 H new ATOM 0 HE ARG A 66 19.551 11.301 -0.134 1.00 0.00 H new ATOM 0 HH11 ARG A 66 20.067 10.055 3.129 1.00 0.00 H new ATOM 0 HH12 ARG A 66 20.868 11.527 3.689 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.580 13.187 0.593 1.00 0.00 H new ATOM 0 HH22 ARG A 66 21.158 13.293 2.259 1.00 0.00 H new ATOM 973 N CYS A 67 15.819 5.216 -1.234 1.00 0.00 N ATOM 974 CA CYS A 67 15.200 3.922 -0.973 1.00 0.00 C ATOM 975 C CYS A 67 15.273 3.573 0.510 1.00 0.00 C ATOM 976 O CYS A 67 16.349 3.510 1.107 1.00 0.00 O ATOM 977 CB CYS A 67 15.884 2.831 -1.799 1.00 0.00 C ATOM 978 SG CYS A 67 14.951 1.269 -1.885 1.00 0.00 S ATOM 0 H CYS A 67 16.430 5.234 -2.051 1.00 0.00 H new ATOM 0 HA CYS A 67 14.151 3.984 -1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 67 16.044 3.203 -2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 67 16.868 2.631 -1.374 1.00 0.00 H new ATOM 983 N PRO A 68 14.102 3.341 1.122 1.00 0.00 N ATOM 984 CA PRO A 68 14.007 2.994 2.543 1.00 0.00 C ATOM 985 C PRO A 68 14.548 1.599 2.837 1.00 0.00 C ATOM 986 O PRO A 68 14.441 1.104 3.960 1.00 0.00 O ATOM 987 CB PRO A 68 12.503 3.054 2.822 1.00 0.00 C ATOM 988 CG PRO A 68 11.862 2.800 1.501 1.00 0.00 C ATOM 989 CD PRO A 68 12.782 3.399 0.473 1.00 0.00 C ATOM 0 HA PRO A 68 14.598 3.665 3.167 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.206 2.305 3.556 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.213 4.025 3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.729 1.732 1.331 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.873 3.256 1.453 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.767 2.833 -0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.499 4.423 0.228 1.00 0.00 H new ATOM 997 N LEU A 69 15.130 0.970 1.822 1.00 0.00 N ATOM 998 CA LEU A 69 15.690 -0.369 1.972 1.00 0.00 C ATOM 999 C LEU A 69 17.213 -0.334 1.893 1.00 0.00 C ATOM 1000 O LEU A 69 17.902 -0.958 2.701 1.00 0.00 O ATOM 1001 CB LEU A 69 15.133 -1.299 0.893 1.00 0.00 C ATOM 1002 CG LEU A 69 13.683 -1.748 1.078 1.00 0.00 C ATOM 1003 CD1 LEU A 69 13.255 -2.656 -0.065 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.509 -2.453 2.416 1.00 0.00 C ATOM 0 H LEU A 69 15.227 1.365 0.887 1.00 0.00 H new ATOM 0 HA LEU A 69 15.404 -0.748 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.217 -0.796 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.764 -2.186 0.845 1.00 0.00 H new ATOM 0 HG LEU A 69 13.046 -0.864 1.070 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.221 -2.965 0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.340 -2.118 -1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 69 13.897 -3.537 -0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.471 -2.765 2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 69 14.158 -3.328 2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.774 -1.771 3.224 1.00 0.00 H new ATOM 1016 N CYS A 70 17.733 0.400 0.915 1.00 0.00 N ATOM 1017 CA CYS A 70 19.174 0.518 0.730 1.00 0.00 C ATOM 1018 C CYS A 70 19.617 1.975 0.825 1.00 0.00 C ATOM 1019 O CYS A 70 20.749 2.313 0.480 1.00 0.00 O ATOM 1020 CB CYS A 70 19.585 -0.064 -0.624 1.00 0.00 C ATOM 1021 SG CYS A 70 18.677 0.634 -2.040 1.00 0.00 S ATOM 0 H CYS A 70 17.177 0.922 0.238 1.00 0.00 H new ATOM 0 HA CYS A 70 19.664 -0.045 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.652 0.105 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.433 -1.143 -0.605 1.00 0.00 H new ATOM 1026 N GLN A 71 18.716 2.832 1.295 1.00 0.00 N ATOM 1027 CA GLN A 71 19.015 4.253 1.435 1.00 0.00 C ATOM 1028 C GLN A 71 19.966 4.720 0.338 1.00 0.00 C ATOM 1029 O GLN A 71 20.848 5.544 0.579 1.00 0.00 O ATOM 1030 CB GLN A 71 19.624 4.535 2.809 1.00 0.00 C ATOM 1031 CG GLN A 71 20.579 3.452 3.285 1.00 0.00 C ATOM 1032 CD GLN A 71 19.860 2.188 3.716 1.00 0.00 C ATOM 1033 OE1 GLN A 71 20.226 1.084 3.313 1.00 0.00 O ATOM 1034 NE2 GLN A 71 18.831 2.344 4.541 1.00 0.00 N ATOM 0 H GLN A 71 17.774 2.568 1.585 1.00 0.00 H new ATOM 0 HA GLN A 71 18.081 4.806 1.340 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.155 5.486 2.774 1.00 0.00 H new ATOM 0 HB3 GLN A 71 18.821 4.645 3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.279 3.212 2.484 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.168 3.833 4.119 1.00 0.00 H new ATOM 0 HE21 GLN A 71 18.562 3.278 4.850 1.00 0.00 H new ATOM 0 HE22 GLN A 71 18.310 1.530 4.866 1.00 0.00 H new ATOM 1043 N GLN A 72 19.781 4.187 -0.865 1.00 0.00 N ATOM 1044 CA GLN A 72 20.625 4.549 -1.998 1.00 0.00 C ATOM 1045 C GLN A 72 19.861 5.422 -2.988 1.00 0.00 C ATOM 1046 O GLN A 72 18.637 5.335 -3.092 1.00 0.00 O ATOM 1047 CB GLN A 72 21.140 3.292 -2.700 1.00 0.00 C ATOM 1048 CG GLN A 72 22.342 2.662 -2.015 1.00 0.00 C ATOM 1049 CD GLN A 72 23.266 1.958 -2.990 1.00 0.00 C ATOM 1050 OE1 GLN A 72 22.949 1.813 -4.170 1.00 0.00 O ATOM 1051 NE2 GLN A 72 24.418 1.516 -2.499 1.00 0.00 N ATOM 0 H GLN A 72 19.055 3.504 -1.081 1.00 0.00 H new ATOM 0 HA GLN A 72 21.474 5.118 -1.619 1.00 0.00 H new ATOM 0 HB2 GLN A 72 20.335 2.559 -2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.407 3.543 -3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.899 3.434 -1.485 1.00 0.00 H new ATOM 0 HG3 GLN A 72 21.997 1.948 -1.267 1.00 0.00 H new ATOM 0 HE21 GLN A 72 24.640 1.658 -1.514 1.00 0.00 H new ATOM 0 HE22 GLN A 72 25.080 1.035 -3.107 1.00 0.00 H new ATOM 1060 N ASP A 73 20.590 6.263 -3.713 1.00 0.00 N ATOM 1061 CA ASP A 73 19.981 7.151 -4.696 1.00 0.00 C ATOM 1062 C ASP A 73 18.850 6.447 -5.438 1.00 0.00 C ATOM 1063 O ASP A 73 19.091 5.582 -6.280 1.00 0.00 O ATOM 1064 CB ASP A 73 21.033 7.642 -5.692 1.00 0.00 C ATOM 1065 CG ASP A 73 21.521 6.539 -6.610 1.00 0.00 C ATOM 1066 OD1 ASP A 73 21.834 5.441 -6.104 1.00 0.00 O ATOM 1067 OD2 ASP A 73 21.589 6.773 -7.836 1.00 0.00 O ATOM 0 H ASP A 73 21.604 6.348 -3.638 1.00 0.00 H new ATOM 0 HA ASP A 73 19.565 8.008 -4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 73 20.613 8.450 -6.291 1.00 0.00 H new ATOM 0 HB3 ASP A 73 21.880 8.057 -5.146 1.00 0.00 H new ATOM 1072 N TRP A 74 17.617 6.823 -5.120 1.00 0.00 N ATOM 1073 CA TRP A 74 16.448 6.226 -5.756 1.00 0.00 C ATOM 1074 C TRP A 74 16.376 6.607 -7.230 1.00 0.00 C ATOM 1075 O TRP A 74 16.475 7.782 -7.583 1.00 0.00 O ATOM 1076 CB TRP A 74 15.170 6.668 -5.039 1.00 0.00 C ATOM 1077 CG TRP A 74 13.921 6.125 -5.664 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.926 6.843 -6.264 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.533 4.750 -5.747 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.943 5.996 -6.716 1.00 0.00 N ATOM 1081 CE2 TRP A 74 12.291 4.707 -6.412 1.00 0.00 C ATOM 1082 CE3 TRP A 74 14.113 3.550 -5.328 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.623 3.512 -6.664 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 13.449 2.365 -5.578 1.00 0.00 C ATOM 1085 CH2 TRP A 74 12.215 2.352 -6.241 1.00 0.00 C ATOM 0 H TRP A 74 17.400 7.538 -4.426 1.00 0.00 H new ATOM 0 HA TRP A 74 16.540 5.142 -5.684 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.216 6.347 -3.998 1.00 0.00 H new ATOM 0 HB3 TRP A 74 15.122 7.757 -5.035 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.914 7.918 -6.368 1.00 0.00 H new ATOM 0 HE1 TRP A 74 11.092 6.281 -7.200 1.00 0.00 H new ATOM 0 HE3 TRP A 74 15.065 3.549 -4.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.672 3.500 -7.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.889 1.432 -5.257 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.721 1.409 -6.422 1.00 0.00 H new ATOM 1096 N VAL A 75 16.203 5.607 -8.088 1.00 0.00 N ATOM 1097 CA VAL A 75 16.117 5.838 -9.525 1.00 0.00 C ATOM 1098 C VAL A 75 15.050 4.954 -10.161 1.00 0.00 C ATOM 1099 O VAL A 75 15.226 3.742 -10.288 1.00 0.00 O ATOM 1100 CB VAL A 75 17.467 5.573 -10.218 1.00 0.00 C ATOM 1101 CG1 VAL A 75 17.347 5.786 -11.719 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.551 6.463 -9.629 1.00 0.00 C ATOM 0 H VAL A 75 16.120 4.628 -7.813 1.00 0.00 H new ATOM 0 HA VAL A 75 15.846 6.885 -9.661 1.00 0.00 H new ATOM 0 HB VAL A 75 17.748 4.534 -10.044 1.00 0.00 H new ATOM 0 HG11 VAL A 75 18.310 5.594 -12.192 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.601 5.103 -12.125 1.00 0.00 H new ATOM 0 HG13 VAL A 75 17.044 6.814 -11.918 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.498 6.263 -10.130 1.00 0.00 H new ATOM 0 HG22 VAL A 75 18.280 7.509 -9.771 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.653 6.256 -8.564 1.00 0.00 H new ATOM 1112 N VAL A 76 13.940 5.569 -10.559 1.00 0.00 N ATOM 1113 CA VAL A 76 12.844 4.838 -11.184 1.00 0.00 C ATOM 1114 C VAL A 76 13.318 4.090 -12.425 1.00 0.00 C ATOM 1115 O VAL A 76 13.610 4.698 -13.454 1.00 0.00 O ATOM 1116 CB VAL A 76 11.692 5.783 -11.577 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.593 5.015 -12.296 1.00 0.00 C ATOM 1118 CG2 VAL A 76 11.143 6.492 -10.349 1.00 0.00 C ATOM 0 H VAL A 76 13.776 6.571 -10.460 1.00 0.00 H new ATOM 0 HA VAL A 76 12.482 4.121 -10.448 1.00 0.00 H new ATOM 0 HB VAL A 76 12.081 6.538 -12.260 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.788 5.699 -12.566 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.999 4.558 -13.199 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.203 4.237 -11.639 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.330 7.155 -10.645 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.769 5.754 -9.640 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.936 7.076 -9.881 1.00 0.00 H new ATOM 1128 N GLN A 77 13.393 2.767 -12.318 1.00 0.00 N ATOM 1129 CA GLN A 77 13.833 1.935 -13.432 1.00 0.00 C ATOM 1130 C GLN A 77 12.680 1.655 -14.390 1.00 0.00 C ATOM 1131 O GLN A 77 12.783 1.905 -15.591 1.00 0.00 O ATOM 1132 CB GLN A 77 14.414 0.618 -12.915 1.00 0.00 C ATOM 1133 CG GLN A 77 15.045 -0.237 -14.002 1.00 0.00 C ATOM 1134 CD GLN A 77 16.150 -1.130 -13.473 1.00 0.00 C ATOM 1135 OE1 GLN A 77 17.227 -1.220 -14.063 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.888 -1.797 -12.355 1.00 0.00 N ATOM 0 H GLN A 77 13.155 2.249 -11.472 1.00 0.00 H new ATOM 0 HA GLN A 77 14.608 2.477 -13.974 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.164 0.835 -12.154 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.623 0.047 -12.429 1.00 0.00 H new ATOM 0 HG2 GLN A 77 14.276 -0.854 -14.467 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.448 0.411 -14.781 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.982 -1.692 -11.899 1.00 0.00 H new ATOM 0 HE22 GLN A 77 16.593 -2.414 -11.952 1.00 0.00 H new ATOM 1145 N ARG A 78 11.583 1.133 -13.851 1.00 0.00 N ATOM 1146 CA ARG A 78 10.411 0.817 -14.659 1.00 0.00 C ATOM 1147 C ARG A 78 9.143 0.843 -13.810 1.00 0.00 C ATOM 1148 O ARG A 78 9.203 0.743 -12.584 1.00 0.00 O ATOM 1149 CB ARG A 78 10.572 -0.556 -15.314 1.00 0.00 C ATOM 1150 CG ARG A 78 10.613 -1.704 -14.318 1.00 0.00 C ATOM 1151 CD ARG A 78 10.970 -3.017 -14.997 1.00 0.00 C ATOM 1152 NE ARG A 78 12.406 -3.140 -15.230 1.00 0.00 N ATOM 1153 CZ ARG A 78 13.033 -4.304 -15.361 1.00 0.00 C ATOM 1154 NH1 ARG A 78 12.353 -5.439 -15.282 1.00 0.00 N ATOM 1155 NH2 ARG A 78 14.343 -4.334 -15.571 1.00 0.00 N ATOM 0 H ARG A 78 11.481 0.920 -12.859 1.00 0.00 H new ATOM 0 HA ARG A 78 10.322 1.575 -15.438 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.747 -0.717 -16.008 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.490 -0.563 -15.902 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.343 -1.485 -13.539 1.00 0.00 H new ATOM 0 HG3 ARG A 78 9.643 -1.798 -13.829 1.00 0.00 H new ATOM 0 HD2 ARG A 78 10.631 -3.848 -14.379 1.00 0.00 H new ATOM 0 HD3 ARG A 78 10.441 -3.089 -15.947 1.00 0.00 H new ATOM 0 HE ARG A 78 12.958 -2.285 -15.296 1.00 0.00 H new ATOM 0 HH11 ARG A 78 11.346 -5.420 -15.120 1.00 0.00 H new ATOM 0 HH12 ARG A 78 12.837 -6.331 -15.383 1.00 0.00 H new ATOM 0 HH21 ARG A 78 14.870 -3.463 -15.632 1.00 0.00 H new ATOM 0 HH22 ARG A 78 14.823 -5.228 -15.671 1.00 0.00 H new ATOM 1169 N ILE A 79 7.998 0.977 -14.471 1.00 0.00 N ATOM 1170 CA ILE A 79 6.716 1.015 -13.777 1.00 0.00 C ATOM 1171 C ILE A 79 5.672 0.175 -14.505 1.00 0.00 C ATOM 1172 O ILE A 79 5.700 0.054 -15.729 1.00 0.00 O ATOM 1173 CB ILE A 79 6.193 2.457 -13.639 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.194 3.313 -12.861 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.835 2.464 -12.953 1.00 0.00 C ATOM 1176 CD1 ILE A 79 6.907 4.796 -12.936 1.00 0.00 C ATOM 0 H ILE A 79 7.932 1.061 -15.485 1.00 0.00 H new ATOM 0 HA ILE A 79 6.883 0.601 -12.783 1.00 0.00 H new ATOM 0 HB ILE A 79 6.077 2.883 -14.635 1.00 0.00 H new ATOM 0 HG12 ILE A 79 7.190 3.003 -11.816 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.196 3.125 -13.246 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.478 3.490 -12.863 1.00 0.00 H new ATOM 0 HG22 ILE A 79 4.126 1.884 -13.544 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.926 2.023 -11.960 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.656 5.341 -12.362 1.00 0.00 H new ATOM 0 HD12 ILE A 79 6.940 5.121 -13.976 1.00 0.00 H new ATOM 0 HD13 ILE A 79 5.918 4.996 -12.524 1.00 0.00 H new ATOM 1188 N GLY A 80 4.749 -0.404 -13.742 1.00 0.00 N ATOM 1189 CA GLY A 80 3.707 -1.224 -14.332 1.00 0.00 C ATOM 1190 C GLY A 80 3.253 -2.337 -13.408 1.00 0.00 C ATOM 1191 O GLY A 80 3.836 -2.548 -12.345 1.00 0.00 O ATOM 0 H GLY A 80 4.705 -0.320 -12.726 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.853 -0.595 -14.585 1.00 0.00 H new ATOM 0 HA3 GLY A 80 4.072 -1.656 -15.264 1.00 0.00 H new ATOM 1195 N LYS A 81 2.208 -3.050 -13.813 1.00 0.00 N ATOM 1196 CA LYS A 81 1.675 -4.148 -13.015 1.00 0.00 C ATOM 1197 C LYS A 81 2.068 -5.495 -13.612 1.00 0.00 C ATOM 1198 O LYS A 81 2.565 -5.534 -14.736 1.00 0.00 O ATOM 1199 CB LYS A 81 0.151 -4.044 -12.923 1.00 0.00 C ATOM 1200 CG LYS A 81 -0.329 -3.057 -11.873 1.00 0.00 C ATOM 1201 CD LYS A 81 -1.799 -2.718 -12.056 1.00 0.00 C ATOM 1202 CE LYS A 81 -2.464 -2.384 -10.729 1.00 0.00 C ATOM 1203 NZ LYS A 81 -3.790 -1.734 -10.922 1.00 0.00 N ATOM 0 H LYS A 81 1.713 -2.887 -14.690 1.00 0.00 H new ATOM 0 HA LYS A 81 2.100 -4.077 -12.014 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -0.244 -3.748 -13.895 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -0.259 -5.029 -12.698 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -0.173 -3.477 -10.879 1.00 0.00 H new ATOM 0 HG3 LYS A 81 0.265 -2.145 -11.931 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.896 -1.872 -12.736 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -2.313 -3.560 -12.520 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -2.588 -3.296 -10.145 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -1.816 -1.723 -10.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -3.943 -1.028 -10.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -3.815 -1.265 -11.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -4.539 -2.454 -10.877 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.383 0.883 -0.019 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.079 2.776 -2.913 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.686 -0.213 -2.594 1.00 0.00 ZN