USER MOD reduce.3.24.130724 H: found=0, std=0, add=574, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 564 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 95 CYS SG : rot -160:sc= -1.69 USER MOD Set 1.2: A 98 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 102 HIS : no HE2:sc= -0.469 X(o=-2.2,f=-2.3) USER MOD Set 1.4: A 114 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 73 HIS : no HD1:sc= -1.5 K(o=-2.6,f=-3.5) USER MOD Set 2.2: A 99 SER OG : rot 90:sc= -1.06 USER MOD Set 3.1: A 54 CYS SG : rot -150:sc= -0.778 USER MOD Set 3.2: A 59 CYS SG : rot 165:sc= 0.0133 USER MOD Set 3.3: A 76 CYS SG : rot 180:sc= -0.811 USER MOD Set 3.4: A 79 HIS : no HD1:sc= -10.4! C(o=-12!,f=-12!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 162:sc= -3.8 (180deg=-5.05!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot -150:sc= 0.006 USER MOD Single : A 70 HIS : no HE2:sc= -0.667 X(o=-0.67,f=-0.56) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 84 SER OG : rot 30:sc= 0.857 USER MOD Single : A 88 SER OG : rot -53:sc= 0.104 USER MOD Single : A 91 ASN : amide:sc= -0.403 K(o=-0.4,f=-2.2!) USER MOD Single : A 92 GLN : amide:sc= -0.445 K(o=-0.44,f=-3.2) USER MOD Single : A 96 GLN : amide:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : A 97 GLN : amide:sc= -3.25 K(o=-3.2,f=-7.6!) USER MOD Single : A 105 GLN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 51 -7.546 25.275 2.370 1.00 0.00 N ATOM 2 CA LEU A 51 -6.734 24.676 1.277 1.00 0.00 C ATOM 3 C LEU A 51 -7.296 23.324 0.852 1.00 0.00 C ATOM 4 O LEU A 51 -6.782 22.276 1.243 1.00 0.00 O ATOM 5 CB LEU A 51 -5.294 24.519 1.768 1.00 0.00 C ATOM 6 CG LEU A 51 -4.385 25.722 1.508 1.00 0.00 C ATOM 7 CD1 LEU A 51 -4.193 25.935 0.014 1.00 0.00 C ATOM 8 CD2 LEU A 51 -4.959 26.972 2.158 1.00 0.00 C ATOM 0 HA LEU A 51 -6.764 25.333 0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.311 24.321 2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.857 23.643 1.289 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.410 25.520 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.544 26.795 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.737 25.047 -0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.160 26.116 -0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.300 27.818 1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.946 27.177 1.743 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.043 26.817 3.234 1.00 0.00 H new ATOM 20 N ARG A 52 -8.356 23.356 0.049 1.00 0.00 N ATOM 21 CA ARG A 52 -8.989 22.133 -0.430 1.00 0.00 C ATOM 22 C ARG A 52 -8.246 21.572 -1.637 1.00 0.00 C ATOM 23 O ARG A 52 -8.391 22.067 -2.754 1.00 0.00 O ATOM 24 CB ARG A 52 -10.450 22.399 -0.794 1.00 0.00 C ATOM 25 CG ARG A 52 -11.401 22.284 0.385 1.00 0.00 C ATOM 26 CD ARG A 52 -11.747 23.650 0.958 1.00 0.00 C ATOM 27 NE ARG A 52 -13.006 23.630 1.698 1.00 0.00 N ATOM 28 CZ ARG A 52 -13.708 24.720 1.995 1.00 0.00 C ATOM 29 NH1 ARG A 52 -13.278 25.919 1.621 1.00 0.00 N ATOM 30 NH2 ARG A 52 -14.844 24.613 2.672 1.00 0.00 N ATOM 0 H ARG A 52 -8.794 24.215 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 52 -8.950 21.396 0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -10.533 23.398 -1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -10.757 21.695 -1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -12.314 21.779 0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -10.947 21.667 1.161 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -10.944 23.981 1.617 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -11.814 24.376 0.148 1.00 0.00 H new ATOM 0 HE ARG A 52 -13.368 22.727 2.005 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -12.404 26.009 1.102 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -13.821 26.751 1.852 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -15.179 23.695 2.965 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -15.383 25.449 2.900 1.00 0.00 H new ATOM 44 N LEU A 53 -7.448 20.533 -1.404 1.00 0.00 N ATOM 45 CA LEU A 53 -6.681 19.903 -2.474 1.00 0.00 C ATOM 46 C LEU A 53 -6.630 18.389 -2.291 1.00 0.00 C ATOM 47 O LEU A 53 -5.724 17.724 -2.793 1.00 0.00 O ATOM 48 CB LEU A 53 -5.260 20.471 -2.516 1.00 0.00 C ATOM 49 CG LEU A 53 -5.147 21.961 -2.194 1.00 0.00 C ATOM 50 CD1 LEU A 53 -3.744 22.297 -1.713 1.00 0.00 C ATOM 51 CD2 LEU A 53 -5.510 22.798 -3.410 1.00 0.00 C ATOM 0 H LEU A 53 -7.316 20.110 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 53 -7.180 20.120 -3.419 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.642 19.915 -1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.845 20.297 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 53 -5.850 22.195 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.682 23.362 -1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.520 21.723 -0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.023 22.048 -2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.424 23.856 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.832 22.561 -4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.534 22.578 -3.711 1.00 0.00 H new ATOM 63 N CYS A 54 -7.609 17.851 -1.572 1.00 0.00 N ATOM 64 CA CYS A 54 -7.675 16.414 -1.326 1.00 0.00 C ATOM 65 C CYS A 54 -8.365 15.696 -2.481 1.00 0.00 C ATOM 66 O CYS A 54 -9.434 16.108 -2.931 1.00 0.00 O ATOM 67 CB CYS A 54 -8.417 16.133 -0.018 1.00 0.00 C ATOM 68 SG CYS A 54 -7.972 14.562 0.760 1.00 0.00 S ATOM 0 H CYS A 54 -8.367 18.387 -1.150 1.00 0.00 H new ATOM 0 HA CYS A 54 -6.656 16.037 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -8.216 16.943 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -9.489 16.139 -0.213 1.00 0.00 H new ATOM 0 HG CYS A 54 -8.990 14.104 1.427 1.00 0.00 H new ATOM 73 N GLN A 55 -7.747 14.619 -2.955 1.00 0.00 N ATOM 74 CA GLN A 55 -8.303 13.843 -4.057 1.00 0.00 C ATOM 75 C GLN A 55 -9.587 13.136 -3.635 1.00 0.00 C ATOM 76 O GLN A 55 -10.473 12.896 -4.455 1.00 0.00 O ATOM 77 CB GLN A 55 -7.282 12.817 -4.550 1.00 0.00 C ATOM 78 CG GLN A 55 -6.878 11.803 -3.492 1.00 0.00 C ATOM 79 CD GLN A 55 -5.617 11.045 -3.862 1.00 0.00 C ATOM 80 OE1 GLN A 55 -5.677 9.968 -4.453 1.00 0.00 O ATOM 81 NE2 GLN A 55 -4.467 11.607 -3.511 1.00 0.00 N ATOM 0 H GLN A 55 -6.862 14.264 -2.593 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.540 14.531 -4.868 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.696 12.288 -5.408 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.392 13.341 -4.898 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -6.724 12.316 -2.543 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -7.693 11.095 -3.343 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.465 12.502 -3.022 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.585 11.144 -3.731 1.00 0.00 H new ATOM 90 N VAL A 56 -9.679 12.802 -2.352 1.00 0.00 N ATOM 91 CA VAL A 56 -10.855 12.122 -1.822 1.00 0.00 C ATOM 92 C VAL A 56 -12.089 13.011 -1.903 1.00 0.00 C ATOM 93 O VAL A 56 -12.002 14.228 -1.738 1.00 0.00 O ATOM 94 CB VAL A 56 -10.648 11.689 -0.358 1.00 0.00 C ATOM 95 CG1 VAL A 56 -11.746 10.729 0.076 1.00 0.00 C ATOM 96 CG2 VAL A 56 -9.275 11.060 -0.175 1.00 0.00 C ATOM 0 H VAL A 56 -8.954 12.991 -1.660 1.00 0.00 H new ATOM 0 HA VAL A 56 -11.006 11.235 -2.437 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.702 12.575 0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.583 10.434 1.113 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -12.715 11.220 -0.013 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.728 9.844 -0.560 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.148 10.761 0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.187 10.184 -0.818 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.505 11.784 -0.441 1.00 0.00 H new ATOM 106 N ASP A 57 -13.239 12.395 -2.157 1.00 0.00 N ATOM 107 CA ASP A 57 -14.494 13.131 -2.257 1.00 0.00 C ATOM 108 C ASP A 57 -15.180 13.230 -0.899 1.00 0.00 C ATOM 109 O ASP A 57 -14.878 12.465 0.018 1.00 0.00 O ATOM 110 CB ASP A 57 -15.426 12.453 -3.264 1.00 0.00 C ATOM 111 CG ASP A 57 -15.055 12.770 -4.700 1.00 0.00 C ATOM 112 OD1 ASP A 57 -14.936 13.968 -5.031 1.00 0.00 O ATOM 113 OD2 ASP A 57 -14.883 11.820 -5.491 1.00 0.00 O ATOM 0 H ASP A 57 -13.328 11.389 -2.297 1.00 0.00 H new ATOM 0 HA ASP A 57 -14.267 14.140 -2.601 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -15.396 11.374 -3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -16.451 12.772 -3.078 1.00 0.00 H new ATOM 118 N ARG A 58 -16.102 14.177 -0.776 1.00 0.00 N ATOM 119 CA ARG A 58 -16.834 14.381 0.468 1.00 0.00 C ATOM 120 C ARG A 58 -15.891 14.760 1.609 1.00 0.00 C ATOM 121 O ARG A 58 -16.220 14.578 2.782 1.00 0.00 O ATOM 122 CB ARG A 58 -17.613 13.117 0.839 1.00 0.00 C ATOM 123 CG ARG A 58 -18.996 13.048 0.210 1.00 0.00 C ATOM 124 CD ARG A 58 -19.939 12.174 1.022 1.00 0.00 C ATOM 125 NE ARG A 58 -19.309 10.922 1.437 1.00 0.00 N ATOM 126 CZ ARG A 58 -18.726 10.733 2.620 1.00 0.00 C ATOM 127 NH1 ARG A 58 -18.677 11.714 3.515 1.00 0.00 N ATOM 128 NH2 ARG A 58 -18.186 9.557 2.911 1.00 0.00 N ATOM 0 H ARG A 58 -16.361 14.818 -1.526 1.00 0.00 H new ATOM 0 HA ARG A 58 -17.533 15.203 0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -17.039 12.243 0.531 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -17.713 13.067 1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -19.410 14.053 0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -18.916 12.654 -0.803 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -20.271 12.722 1.904 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -20.828 11.953 0.431 1.00 0.00 H new ATOM 0 HE ARG A 58 -19.316 10.143 0.779 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -19.088 12.622 3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -18.228 11.559 4.418 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -18.217 8.799 2.229 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -17.739 9.411 3.816 1.00 0.00 H new ATOM 142 N CYS A 59 -14.722 15.291 1.262 1.00 0.00 N ATOM 143 CA CYS A 59 -13.743 15.695 2.264 1.00 0.00 C ATOM 144 C CYS A 59 -14.014 17.116 2.747 1.00 0.00 C ATOM 145 O CYS A 59 -14.142 18.041 1.944 1.00 0.00 O ATOM 146 CB CYS A 59 -12.327 15.600 1.693 1.00 0.00 C ATOM 147 SG CYS A 59 -11.027 16.033 2.873 1.00 0.00 S ATOM 0 H CYS A 59 -14.431 15.451 0.298 1.00 0.00 H new ATOM 0 HA CYS A 59 -13.830 15.018 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -12.157 14.584 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -12.251 16.257 0.827 1.00 0.00 H new ATOM 0 HG CYS A 59 -9.878 15.627 2.421 1.00 0.00 H new ATOM 152 N THR A 60 -14.099 17.283 4.062 1.00 0.00 N ATOM 153 CA THR A 60 -14.354 18.593 4.651 1.00 0.00 C ATOM 154 C THR A 60 -13.524 18.800 5.912 1.00 0.00 C ATOM 155 O THR A 60 -13.931 19.521 6.823 1.00 0.00 O ATOM 156 CB THR A 60 -15.844 18.772 4.997 1.00 0.00 C ATOM 157 OG1 THR A 60 -16.316 17.639 5.737 1.00 0.00 O ATOM 158 CG2 THR A 60 -16.675 18.941 3.735 1.00 0.00 C ATOM 0 H THR A 60 -13.995 16.528 4.740 1.00 0.00 H new ATOM 0 HA THR A 60 -14.069 19.335 3.906 1.00 0.00 H new ATOM 0 HB THR A 60 -15.947 19.671 5.605 1.00 0.00 H new ATOM 0 HG1 THR A 60 -17.264 17.762 5.954 1.00 0.00 H new ATOM 0 HG21 THR A 60 -17.724 19.066 4.004 1.00 0.00 H new ATOM 0 HG22 THR A 60 -16.333 19.821 3.189 1.00 0.00 H new ATOM 0 HG23 THR A 60 -16.564 18.058 3.106 1.00 0.00 H new ATOM 166 N ALA A 61 -12.357 18.164 5.961 1.00 0.00 N ATOM 167 CA ALA A 61 -11.470 18.280 7.110 1.00 0.00 C ATOM 168 C ALA A 61 -10.501 19.445 6.940 1.00 0.00 C ATOM 169 O ALA A 61 -10.270 19.914 5.826 1.00 0.00 O ATOM 170 CB ALA A 61 -10.708 16.981 7.323 1.00 0.00 C ATOM 0 H ALA A 61 -12.005 17.563 5.216 1.00 0.00 H new ATOM 0 HA ALA A 61 -12.081 18.477 7.991 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -10.049 17.083 8.185 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -11.414 16.170 7.500 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.114 16.758 6.437 1.00 0.00 H new ATOM 176 N ASP A 62 -9.937 19.907 8.050 1.00 0.00 N ATOM 177 CA ASP A 62 -8.991 21.016 8.023 1.00 0.00 C ATOM 178 C ASP A 62 -7.725 20.632 7.264 1.00 0.00 C ATOM 179 O ASP A 62 -6.981 19.746 7.685 1.00 0.00 O ATOM 180 CB ASP A 62 -8.636 21.447 9.447 1.00 0.00 C ATOM 181 CG ASP A 62 -8.370 22.935 9.552 1.00 0.00 C ATOM 182 OD1 ASP A 62 -9.250 23.725 9.148 1.00 0.00 O ATOM 183 OD2 ASP A 62 -7.283 23.313 10.039 1.00 0.00 O ATOM 0 H ASP A 62 -10.119 19.530 8.980 1.00 0.00 H new ATOM 0 HA ASP A 62 -9.464 21.851 7.506 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -9.451 21.178 10.119 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -7.755 20.899 9.780 1.00 0.00 H new ATOM 188 N MET A 63 -7.486 21.306 6.143 1.00 0.00 N ATOM 189 CA MET A 63 -6.308 21.036 5.326 1.00 0.00 C ATOM 190 C MET A 63 -5.523 22.317 5.062 1.00 0.00 C ATOM 191 O MET A 63 -4.898 22.469 4.013 1.00 0.00 O ATOM 192 CB MET A 63 -6.721 20.391 3.999 1.00 0.00 C ATOM 193 CG MET A 63 -5.831 19.231 3.585 1.00 0.00 C ATOM 194 SD MET A 63 -5.136 19.437 1.933 1.00 0.00 S ATOM 195 CE MET A 63 -3.386 19.491 2.306 1.00 0.00 C ATOM 0 H MET A 63 -8.092 22.042 5.780 1.00 0.00 H new ATOM 0 HA MET A 63 -5.666 20.346 5.873 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.749 20.039 4.080 1.00 0.00 H new ATOM 0 HB3 MET A 63 -6.705 21.149 3.215 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.019 19.127 4.305 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.408 18.307 3.619 1.00 0.00 H new ATOM 0 HE1 MET A 63 -2.814 19.295 1.399 1.00 0.00 H new ATOM 0 HE2 MET A 63 -3.127 20.477 2.692 1.00 0.00 H new ATOM 0 HE3 MET A 63 -3.150 18.735 3.055 1.00 0.00 H new ATOM 205 N LYS A 64 -5.557 23.234 6.024 1.00 0.00 N ATOM 206 CA LYS A 64 -4.848 24.501 5.895 1.00 0.00 C ATOM 207 C LYS A 64 -3.396 24.360 6.341 1.00 0.00 C ATOM 208 O LYS A 64 -2.480 24.804 5.652 1.00 0.00 O ATOM 209 CB LYS A 64 -5.544 25.585 6.722 1.00 0.00 C ATOM 210 CG LYS A 64 -5.506 26.962 6.077 1.00 0.00 C ATOM 211 CD LYS A 64 -5.041 28.027 7.056 1.00 0.00 C ATOM 212 CE LYS A 64 -5.841 29.311 6.902 1.00 0.00 C ATOM 213 NZ LYS A 64 -5.360 30.132 5.756 1.00 0.00 N ATOM 0 H LYS A 64 -6.067 23.123 6.900 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.860 24.790 4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.583 25.297 6.882 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.073 25.640 7.704 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.838 26.942 5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.498 27.217 5.705 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.141 27.654 8.075 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.983 28.234 6.895 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.894 29.068 6.757 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.772 29.894 7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.931 30.998 5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -4.363 30.386 5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.450 29.586 4.876 1.00 0.00 H new ATOM 227 N GLU A 65 -3.197 23.739 7.498 1.00 0.00 N ATOM 228 CA GLU A 65 -1.856 23.537 8.035 1.00 0.00 C ATOM 229 C GLU A 65 -1.348 22.134 7.720 1.00 0.00 C ATOM 230 O GLU A 65 -0.980 21.376 8.619 1.00 0.00 O ATOM 231 CB GLU A 65 -1.850 23.769 9.549 1.00 0.00 C ATOM 232 CG GLU A 65 -1.578 25.212 9.942 1.00 0.00 C ATOM 233 CD GLU A 65 -2.851 26.019 10.113 1.00 0.00 C ATOM 234 OE1 GLU A 65 -3.464 26.387 9.089 1.00 0.00 O ATOM 235 OE2 GLU A 65 -3.234 26.283 11.273 1.00 0.00 O ATOM 0 H GLU A 65 -3.946 23.367 8.082 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.190 24.258 7.562 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -2.813 23.465 9.959 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.094 23.129 10.003 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.012 25.231 10.874 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -0.954 25.681 9.181 1.00 0.00 H new ATOM 242 N ALA A 66 -1.328 21.792 6.436 1.00 0.00 N ATOM 243 CA ALA A 66 -0.865 20.482 6.000 1.00 0.00 C ATOM 244 C ALA A 66 0.657 20.423 5.958 1.00 0.00 C ATOM 245 O ALA A 66 1.324 21.450 5.832 1.00 0.00 O ATOM 246 CB ALA A 66 -1.447 20.142 4.636 1.00 0.00 C ATOM 0 H ALA A 66 -1.628 22.406 5.679 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.211 19.744 6.724 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.092 19.160 4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -2.535 20.132 4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.131 20.890 3.909 1.00 0.00 H new ATOM 252 N LYS A 67 1.202 19.215 6.061 1.00 0.00 N ATOM 253 CA LYS A 67 2.647 19.024 6.033 1.00 0.00 C ATOM 254 C LYS A 67 3.138 18.780 4.610 1.00 0.00 C ATOM 255 O LYS A 67 2.365 18.856 3.655 1.00 0.00 O ATOM 256 CB LYS A 67 3.043 17.850 6.931 1.00 0.00 C ATOM 257 CG LYS A 67 4.286 18.116 7.767 1.00 0.00 C ATOM 258 CD LYS A 67 5.059 16.835 8.040 1.00 0.00 C ATOM 259 CE LYS A 67 4.788 16.307 9.440 1.00 0.00 C ATOM 260 NZ LYS A 67 5.874 16.670 10.390 1.00 0.00 N ATOM 0 H LYS A 67 0.665 18.354 6.165 1.00 0.00 H new ATOM 0 HA LYS A 67 3.116 19.934 6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.212 17.615 7.596 1.00 0.00 H new ATOM 0 HB3 LYS A 67 3.214 16.970 6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 67 4.929 18.827 7.248 1.00 0.00 H new ATOM 0 HG3 LYS A 67 3.998 18.577 8.712 1.00 0.00 H new ATOM 0 HD2 LYS A 67 4.783 16.079 7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 67 6.126 17.021 7.921 1.00 0.00 H new ATOM 0 HE2 LYS A 67 3.841 16.707 9.802 1.00 0.00 H new ATOM 0 HE3 LYS A 67 4.684 15.223 9.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 5.651 16.292 11.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 6.774 16.267 10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 5.957 17.705 10.443 1.00 0.00 H new ATOM 274 N LEU A 68 4.428 18.491 4.475 1.00 0.00 N ATOM 275 CA LEU A 68 5.022 18.237 3.167 1.00 0.00 C ATOM 276 C LEU A 68 4.499 16.935 2.570 1.00 0.00 C ATOM 277 O LEU A 68 4.468 16.768 1.350 1.00 0.00 O ATOM 278 CB LEU A 68 6.547 18.183 3.279 1.00 0.00 C ATOM 279 CG LEU A 68 7.290 18.086 1.946 1.00 0.00 C ATOM 280 CD1 LEU A 68 7.582 19.473 1.394 1.00 0.00 C ATOM 281 CD2 LEU A 68 8.579 17.294 2.111 1.00 0.00 C ATOM 0 H LEU A 68 5.082 18.427 5.255 1.00 0.00 H new ATOM 0 HA LEU A 68 4.740 19.056 2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 68 6.889 19.074 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 68 6.821 17.326 3.894 1.00 0.00 H new ATOM 0 HG LEU A 68 6.652 17.562 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 68 8.111 19.383 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.645 20.007 1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 68 8.200 20.024 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.095 17.235 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 68 9.221 17.791 2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 68 8.346 16.288 2.460 1.00 0.00 H new ATOM 293 N TYR A 69 4.087 16.013 3.436 1.00 0.00 N ATOM 294 CA TYR A 69 3.566 14.726 2.990 1.00 0.00 C ATOM 295 C TYR A 69 2.112 14.849 2.544 1.00 0.00 C ATOM 296 O TYR A 69 1.654 14.107 1.676 1.00 0.00 O ATOM 297 CB TYR A 69 3.682 13.690 4.110 1.00 0.00 C ATOM 298 CG TYR A 69 3.266 12.298 3.693 1.00 0.00 C ATOM 299 CD1 TYR A 69 4.108 11.500 2.928 1.00 0.00 C ATOM 300 CD2 TYR A 69 2.031 11.778 4.064 1.00 0.00 C ATOM 301 CE1 TYR A 69 3.734 10.226 2.545 1.00 0.00 C ATOM 302 CE2 TYR A 69 1.649 10.508 3.685 1.00 0.00 C ATOM 303 CZ TYR A 69 2.503 9.734 2.925 1.00 0.00 C ATOM 304 OH TYR A 69 2.125 8.467 2.546 1.00 0.00 O ATOM 0 H TYR A 69 4.104 16.134 4.449 1.00 0.00 H new ATOM 0 HA TYR A 69 4.161 14.399 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 69 4.713 13.662 4.462 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.067 14.007 4.952 1.00 0.00 H new ATOM 0 HD1 TYR A 69 5.072 11.882 2.627 1.00 0.00 H new ATOM 0 HD2 TYR A 69 1.359 12.379 4.659 1.00 0.00 H new ATOM 0 HE1 TYR A 69 4.402 9.619 1.952 1.00 0.00 H new ATOM 0 HE2 TYR A 69 0.686 10.121 3.982 1.00 0.00 H new ATOM 0 HH TYR A 69 1.150 8.431 2.452 1.00 0.00 H new ATOM 314 N HIS A 70 1.392 15.792 3.144 1.00 0.00 N ATOM 315 CA HIS A 70 -0.010 16.010 2.807 1.00 0.00 C ATOM 316 C HIS A 70 -0.162 17.173 1.832 1.00 0.00 C ATOM 317 O HIS A 70 -1.148 17.908 1.876 1.00 0.00 O ATOM 318 CB HIS A 70 -0.824 16.282 4.074 1.00 0.00 C ATOM 319 CG HIS A 70 -0.964 15.087 4.964 1.00 0.00 C ATOM 320 ND1 HIS A 70 -0.744 15.132 6.324 1.00 0.00 N ATOM 321 CD2 HIS A 70 -1.304 13.808 4.682 1.00 0.00 C ATOM 322 CE1 HIS A 70 -0.942 13.932 6.841 1.00 0.00 C ATOM 323 NE2 HIS A 70 -1.283 13.111 5.865 1.00 0.00 N ATOM 0 H HIS A 70 1.756 16.416 3.864 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.387 15.107 2.327 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.350 17.088 4.634 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.817 16.631 3.790 1.00 0.00 H new ATOM 0 HD1 HIS A 70 -0.471 15.962 6.850 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.547 13.410 3.708 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -0.842 13.668 7.883 1.00 0.00 H new ATOM 331 N ARG A 71 0.820 17.333 0.951 1.00 0.00 N ATOM 332 CA ARG A 71 0.796 18.407 -0.036 1.00 0.00 C ATOM 333 C ARG A 71 0.838 17.844 -1.454 1.00 0.00 C ATOM 334 O ARG A 71 -0.186 17.769 -2.132 1.00 0.00 O ATOM 335 CB ARG A 71 1.973 19.359 0.187 1.00 0.00 C ATOM 336 CG ARG A 71 1.644 20.530 1.098 1.00 0.00 C ATOM 337 CD ARG A 71 2.903 21.171 1.663 1.00 0.00 C ATOM 338 NE ARG A 71 3.240 22.414 0.975 1.00 0.00 N ATOM 339 CZ ARG A 71 3.915 22.472 -0.173 1.00 0.00 C ATOM 340 NH1 ARG A 71 4.327 21.357 -0.766 1.00 0.00 N ATOM 341 NH2 ARG A 71 4.178 23.646 -0.728 1.00 0.00 N ATOM 0 H ARG A 71 1.643 16.732 0.900 1.00 0.00 H new ATOM 0 HA ARG A 71 -0.135 18.960 0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.806 18.800 0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.307 19.742 -0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.074 21.275 0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.010 20.188 1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.763 21.371 2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 71 3.735 20.472 1.578 1.00 0.00 H new ATOM 0 HE ARG A 71 2.940 23.292 1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 71 4.127 20.451 -0.343 1.00 0.00 H new ATOM 0 HH12 ARG A 71 4.843 21.407 -1.644 1.00 0.00 H new ATOM 0 HH21 ARG A 71 3.864 24.505 -0.277 1.00 0.00 H new ATOM 0 HH22 ARG A 71 4.695 23.691 -1.606 1.00 0.00 H new ATOM 355 N ARG A 72 2.030 17.451 -1.895 1.00 0.00 N ATOM 356 CA ARG A 72 2.205 16.898 -3.233 1.00 0.00 C ATOM 357 C ARG A 72 1.330 15.664 -3.437 1.00 0.00 C ATOM 358 O ARG A 72 0.948 15.339 -4.560 1.00 0.00 O ATOM 359 CB ARG A 72 3.676 16.544 -3.477 1.00 0.00 C ATOM 360 CG ARG A 72 4.178 15.381 -2.633 1.00 0.00 C ATOM 361 CD ARG A 72 4.931 14.364 -3.477 1.00 0.00 C ATOM 362 NE ARG A 72 4.099 13.810 -4.542 1.00 0.00 N ATOM 363 CZ ARG A 72 4.584 13.190 -5.614 1.00 0.00 C ATOM 364 NH1 ARG A 72 5.894 13.039 -5.767 1.00 0.00 N ATOM 365 NH2 ARG A 72 3.756 12.716 -6.535 1.00 0.00 N ATOM 0 H ARG A 72 2.888 17.505 -1.345 1.00 0.00 H new ATOM 0 HA ARG A 72 1.898 17.658 -3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.811 16.300 -4.531 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.290 17.421 -3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.831 15.757 -1.846 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.334 14.895 -2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.811 14.836 -3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.287 13.556 -2.838 1.00 0.00 H new ATOM 0 HE ARG A 72 3.087 13.904 -4.459 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.535 13.399 -5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.260 12.563 -6.591 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.749 12.827 -6.421 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.127 12.240 -7.358 1.00 0.00 H new ATOM 379 N HIS A 73 1.014 14.978 -2.341 1.00 0.00 N ATOM 380 CA HIS A 73 0.182 13.781 -2.400 1.00 0.00 C ATOM 381 C HIS A 73 -1.291 14.142 -2.573 1.00 0.00 C ATOM 382 O HIS A 73 -2.088 13.327 -3.036 1.00 0.00 O ATOM 383 CB HIS A 73 0.368 12.944 -1.133 1.00 0.00 C ATOM 384 CG HIS A 73 1.644 12.162 -1.114 1.00 0.00 C ATOM 385 ND1 HIS A 73 2.240 11.664 -2.256 1.00 0.00 N ATOM 386 CD2 HIS A 73 2.442 11.791 -0.084 1.00 0.00 C ATOM 387 CE1 HIS A 73 3.347 11.022 -1.928 1.00 0.00 C ATOM 388 NE2 HIS A 73 3.492 11.084 -0.617 1.00 0.00 N ATOM 0 H HIS A 73 1.322 15.231 -1.402 1.00 0.00 H new ATOM 0 HA HIS A 73 0.495 13.197 -3.265 1.00 0.00 H new ATOM 0 HB2 HIS A 73 0.342 13.603 -0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 73 -0.472 12.256 -1.036 1.00 0.00 H new ATOM 0 HD2 HIS A 73 2.282 12.010 0.961 1.00 0.00 H new ATOM 0 HE1 HIS A 73 4.019 10.530 -2.615 1.00 0.00 H new ATOM 0 HE2 HIS A 73 4.260 10.673 -0.086 1.00 0.00 H new ATOM 396 N LYS A 74 -1.647 15.368 -2.194 1.00 0.00 N ATOM 397 CA LYS A 74 -3.027 15.832 -2.306 1.00 0.00 C ATOM 398 C LYS A 74 -3.956 14.990 -1.437 1.00 0.00 C ATOM 399 O LYS A 74 -5.036 14.588 -1.871 1.00 0.00 O ATOM 400 CB LYS A 74 -3.487 15.787 -3.765 1.00 0.00 C ATOM 401 CG LYS A 74 -2.756 16.770 -4.664 1.00 0.00 C ATOM 402 CD LYS A 74 -3.659 17.295 -5.767 1.00 0.00 C ATOM 403 CE LYS A 74 -2.855 17.907 -6.903 1.00 0.00 C ATOM 404 NZ LYS A 74 -2.515 19.333 -6.638 1.00 0.00 N ATOM 0 H LYS A 74 -1.000 16.056 -1.808 1.00 0.00 H new ATOM 0 HA LYS A 74 -3.068 16.863 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -3.343 14.778 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -4.556 15.995 -3.807 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -2.386 17.604 -4.068 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.886 16.283 -5.105 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -4.274 16.482 -6.152 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -4.338 18.042 -5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.938 17.336 -7.047 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -3.424 17.836 -7.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.967 19.713 -7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.390 19.883 -6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.950 19.399 -5.767 1.00 0.00 H new ATOM 418 N VAL A 75 -3.529 14.729 -0.206 1.00 0.00 N ATOM 419 CA VAL A 75 -4.321 13.936 0.726 1.00 0.00 C ATOM 420 C VAL A 75 -4.122 14.420 2.160 1.00 0.00 C ATOM 421 O VAL A 75 -3.013 14.776 2.557 1.00 0.00 O ATOM 422 CB VAL A 75 -3.959 12.440 0.641 1.00 0.00 C ATOM 423 CG1 VAL A 75 -2.505 12.213 1.027 1.00 0.00 C ATOM 424 CG2 VAL A 75 -4.886 11.613 1.519 1.00 0.00 C ATOM 0 H VAL A 75 -2.638 15.055 0.169 1.00 0.00 H new ATOM 0 HA VAL A 75 -5.366 14.062 0.444 1.00 0.00 H new ATOM 0 HB VAL A 75 -4.089 12.116 -0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.272 11.150 0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -1.858 12.770 0.350 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.342 12.556 2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -4.614 10.560 1.445 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -4.794 11.940 2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -5.916 11.746 1.187 1.00 0.00 H new ATOM 434 N CYS A 76 -5.205 14.431 2.931 1.00 0.00 N ATOM 435 CA CYS A 76 -5.148 14.871 4.320 1.00 0.00 C ATOM 436 C CYS A 76 -4.874 13.694 5.252 1.00 0.00 C ATOM 437 O CYS A 76 -4.845 12.542 4.819 1.00 0.00 O ATOM 438 CB CYS A 76 -6.456 15.566 4.712 1.00 0.00 C ATOM 439 SG CYS A 76 -7.877 14.456 4.867 1.00 0.00 S ATOM 0 H CYS A 76 -6.131 14.141 2.618 1.00 0.00 H new ATOM 0 HA CYS A 76 -4.328 15.583 4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.309 16.082 5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -6.685 16.328 3.967 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.929 15.142 5.203 1.00 0.00 H new ATOM 444 N GLU A 77 -4.672 13.991 6.532 1.00 0.00 N ATOM 445 CA GLU A 77 -4.399 12.955 7.522 1.00 0.00 C ATOM 446 C GLU A 77 -5.627 12.082 7.759 1.00 0.00 C ATOM 447 O GLU A 77 -5.508 10.905 8.099 1.00 0.00 O ATOM 448 CB GLU A 77 -3.946 13.587 8.839 1.00 0.00 C ATOM 449 CG GLU A 77 -3.154 12.641 9.727 1.00 0.00 C ATOM 450 CD GLU A 77 -3.387 12.896 11.203 1.00 0.00 C ATOM 451 OE1 GLU A 77 -4.558 13.075 11.598 1.00 0.00 O ATOM 452 OE2 GLU A 77 -2.397 12.917 11.965 1.00 0.00 O ATOM 0 H GLU A 77 -4.692 14.939 6.908 1.00 0.00 H new ATOM 0 HA GLU A 77 -3.600 12.323 7.134 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -3.336 14.463 8.621 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.822 13.936 9.385 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.428 11.613 9.492 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.092 12.746 9.507 1.00 0.00 H new ATOM 459 N VAL A 78 -6.807 12.667 7.583 1.00 0.00 N ATOM 460 CA VAL A 78 -8.057 11.941 7.783 1.00 0.00 C ATOM 461 C VAL A 78 -8.242 10.856 6.727 1.00 0.00 C ATOM 462 O VAL A 78 -8.874 9.830 6.983 1.00 0.00 O ATOM 463 CB VAL A 78 -9.270 12.889 7.745 1.00 0.00 C ATOM 464 CG1 VAL A 78 -10.547 12.142 8.099 1.00 0.00 C ATOM 465 CG2 VAL A 78 -9.055 14.067 8.685 1.00 0.00 C ATOM 0 H VAL A 78 -6.925 13.641 7.303 1.00 0.00 H new ATOM 0 HA VAL A 78 -7.997 11.478 8.768 1.00 0.00 H new ATOM 0 HB VAL A 78 -9.374 13.275 6.731 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -11.392 12.830 8.066 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -10.707 11.336 7.383 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -10.458 11.724 9.102 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -9.922 14.727 8.646 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -8.924 13.701 9.703 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -8.165 14.618 8.380 1.00 0.00 H new ATOM 475 N HIS A 79 -7.692 11.086 5.541 1.00 0.00 N ATOM 476 CA HIS A 79 -7.803 10.126 4.448 1.00 0.00 C ATOM 477 C HIS A 79 -6.492 9.372 4.248 1.00 0.00 C ATOM 478 O HIS A 79 -6.488 8.218 3.821 1.00 0.00 O ATOM 479 CB HIS A 79 -8.200 10.839 3.155 1.00 0.00 C ATOM 480 CG HIS A 79 -9.669 11.112 3.049 1.00 0.00 C ATOM 481 ND1 HIS A 79 -10.191 12.381 2.922 1.00 0.00 N ATOM 482 CD2 HIS A 79 -10.730 10.270 3.054 1.00 0.00 C ATOM 483 CE1 HIS A 79 -11.509 12.311 2.853 1.00 0.00 C ATOM 484 NE2 HIS A 79 -11.861 11.041 2.929 1.00 0.00 N ATOM 0 H HIS A 79 -7.165 11.928 5.311 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.577 9.404 4.709 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.658 11.782 3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -7.889 10.232 2.305 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -10.694 9.194 3.140 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -12.183 13.149 2.752 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -12.818 10.689 2.900 1.00 0.00 H new ATOM 491 N ALA A 80 -5.381 10.032 4.557 1.00 0.00 N ATOM 492 CA ALA A 80 -4.064 9.423 4.411 1.00 0.00 C ATOM 493 C ALA A 80 -3.892 8.254 5.375 1.00 0.00 C ATOM 494 O ALA A 80 -3.174 7.298 5.084 1.00 0.00 O ATOM 495 CB ALA A 80 -2.975 10.459 4.634 1.00 0.00 C ATOM 0 H ALA A 80 -5.366 10.989 4.910 1.00 0.00 H new ATOM 0 HA ALA A 80 -3.979 9.038 3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.998 9.990 4.522 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -3.079 11.260 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -3.066 10.872 5.639 1.00 0.00 H new ATOM 501 N LYS A 81 -4.552 8.339 6.526 1.00 0.00 N ATOM 502 CA LYS A 81 -4.472 7.289 7.533 1.00 0.00 C ATOM 503 C LYS A 81 -5.843 6.669 7.785 1.00 0.00 C ATOM 504 O LYS A 81 -6.156 6.261 8.903 1.00 0.00 O ATOM 505 CB LYS A 81 -3.905 7.850 8.839 1.00 0.00 C ATOM 506 CG LYS A 81 -2.853 6.959 9.479 1.00 0.00 C ATOM 507 CD LYS A 81 -3.484 5.787 10.211 1.00 0.00 C ATOM 508 CE LYS A 81 -3.422 4.513 9.382 1.00 0.00 C ATOM 509 NZ LYS A 81 -3.912 3.330 10.144 1.00 0.00 N ATOM 0 H LYS A 81 -5.148 9.125 6.784 1.00 0.00 H new ATOM 0 HA LYS A 81 -3.806 6.511 7.159 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -3.469 8.830 8.645 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -4.722 7.999 9.545 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -2.175 6.587 8.711 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -2.254 7.545 10.177 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -2.971 5.630 11.160 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -4.523 6.020 10.445 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -4.021 4.637 8.480 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -2.395 4.338 9.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -3.854 2.482 9.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -3.325 3.196 10.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -4.900 3.485 10.429 1.00 0.00 H new ATOM 523 N ALA A 82 -6.657 6.600 6.737 1.00 0.00 N ATOM 524 CA ALA A 82 -7.994 6.030 6.843 1.00 0.00 C ATOM 525 C ALA A 82 -7.974 4.528 6.576 1.00 0.00 C ATOM 526 O ALA A 82 -7.175 4.040 5.778 1.00 0.00 O ATOM 527 CB ALA A 82 -8.942 6.725 5.878 1.00 0.00 C ATOM 0 H ALA A 82 -6.413 6.932 5.804 1.00 0.00 H new ATOM 0 HA ALA A 82 -8.349 6.187 7.862 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -9.937 6.289 5.968 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -8.989 7.788 6.116 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -8.581 6.597 4.858 1.00 0.00 H new ATOM 533 N SER A 83 -8.860 3.802 7.250 1.00 0.00 N ATOM 534 CA SER A 83 -8.944 2.355 7.085 1.00 0.00 C ATOM 535 C SER A 83 -9.528 1.997 5.723 1.00 0.00 C ATOM 536 O SER A 83 -8.955 1.198 4.981 1.00 0.00 O ATOM 537 CB SER A 83 -9.798 1.744 8.196 1.00 0.00 C ATOM 538 OG SER A 83 -9.278 0.492 8.611 1.00 0.00 O ATOM 0 H SER A 83 -9.529 4.191 7.915 1.00 0.00 H new ATOM 0 HA SER A 83 -7.935 1.947 7.146 1.00 0.00 H new ATOM 0 HB2 SER A 83 -9.836 2.425 9.046 1.00 0.00 H new ATOM 0 HB3 SER A 83 -10.822 1.617 7.844 1.00 0.00 H new ATOM 0 HG SER A 83 -9.841 0.124 9.323 1.00 0.00 H new ATOM 544 N SER A 84 -10.672 2.591 5.400 1.00 0.00 N ATOM 545 CA SER A 84 -11.335 2.335 4.126 1.00 0.00 C ATOM 546 C SER A 84 -12.300 3.465 3.779 1.00 0.00 C ATOM 547 O SER A 84 -13.306 3.664 4.458 1.00 0.00 O ATOM 548 CB SER A 84 -12.085 1.004 4.176 1.00 0.00 C ATOM 549 OG SER A 84 -13.170 1.064 5.086 1.00 0.00 O ATOM 0 H SER A 84 -11.160 3.253 6.003 1.00 0.00 H new ATOM 0 HA SER A 84 -10.571 2.283 3.350 1.00 0.00 H new ATOM 0 HB2 SER A 84 -12.454 0.753 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.401 0.209 4.472 1.00 0.00 H new ATOM 0 HG SER A 84 -13.516 1.980 5.122 1.00 0.00 H new ATOM 555 N VAL A 85 -11.985 4.198 2.717 1.00 0.00 N ATOM 556 CA VAL A 85 -12.824 5.309 2.282 1.00 0.00 C ATOM 557 C VAL A 85 -13.748 4.883 1.145 1.00 0.00 C ATOM 558 O VAL A 85 -13.470 3.917 0.434 1.00 0.00 O ATOM 559 CB VAL A 85 -11.978 6.510 1.815 1.00 0.00 C ATOM 560 CG1 VAL A 85 -12.835 7.763 1.721 1.00 0.00 C ATOM 561 CG2 VAL A 85 -10.799 6.732 2.749 1.00 0.00 C ATOM 0 H VAL A 85 -11.157 4.044 2.142 1.00 0.00 H new ATOM 0 HA VAL A 85 -13.420 5.610 3.144 1.00 0.00 H new ATOM 0 HB VAL A 85 -11.587 6.289 0.822 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -12.220 8.600 1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -13.641 7.600 1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.258 7.989 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -10.215 7.584 2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -11.165 6.930 3.756 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -10.171 5.841 2.760 1.00 0.00 H new ATOM 571 N PHE A 86 -14.849 5.610 0.979 1.00 0.00 N ATOM 572 CA PHE A 86 -15.813 5.306 -0.072 1.00 0.00 C ATOM 573 C PHE A 86 -15.575 6.180 -1.299 1.00 0.00 C ATOM 574 O PHE A 86 -16.040 7.319 -1.362 1.00 0.00 O ATOM 575 CB PHE A 86 -17.239 5.510 0.444 1.00 0.00 C ATOM 576 CG PHE A 86 -18.248 4.611 -0.212 1.00 0.00 C ATOM 577 CD1 PHE A 86 -18.007 3.252 -0.336 1.00 0.00 C ATOM 578 CD2 PHE A 86 -19.436 5.124 -0.706 1.00 0.00 C ATOM 579 CE1 PHE A 86 -18.933 2.421 -0.940 1.00 0.00 C ATOM 580 CE2 PHE A 86 -20.366 4.300 -1.312 1.00 0.00 C ATOM 581 CZ PHE A 86 -20.114 2.947 -1.428 1.00 0.00 C ATOM 0 H PHE A 86 -15.095 6.413 1.558 1.00 0.00 H new ATOM 0 HA PHE A 86 -15.682 4.263 -0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -17.256 5.337 1.520 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -17.530 6.548 0.283 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -17.085 2.837 0.044 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -19.638 6.181 -0.617 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -18.734 1.363 -1.030 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -21.288 4.713 -1.694 1.00 0.00 H new ATOM 0 HZ PHE A 86 -20.839 2.301 -1.900 1.00 0.00 H new ATOM 591 N LEU A 87 -14.848 5.641 -2.271 1.00 0.00 N ATOM 592 CA LEU A 87 -14.547 6.371 -3.496 1.00 0.00 C ATOM 593 C LEU A 87 -15.201 5.702 -4.702 1.00 0.00 C ATOM 594 O LEU A 87 -15.049 4.499 -4.915 1.00 0.00 O ATOM 595 CB LEU A 87 -13.034 6.457 -3.706 1.00 0.00 C ATOM 596 CG LEU A 87 -12.545 7.740 -4.380 1.00 0.00 C ATOM 597 CD1 LEU A 87 -13.035 8.963 -3.621 1.00 0.00 C ATOM 598 CD2 LEU A 87 -11.027 7.744 -4.477 1.00 0.00 C ATOM 0 H LEU A 87 -14.456 4.700 -2.234 1.00 0.00 H new ATOM 0 HA LEU A 87 -14.951 7.379 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -12.542 6.364 -2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -12.717 5.605 -4.308 1.00 0.00 H new ATOM 0 HG LEU A 87 -12.955 7.777 -5.389 1.00 0.00 H new ATOM 0 HD11 LEU A 87 -12.677 9.866 -4.116 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -14.125 8.967 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -12.655 8.934 -2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -10.696 8.664 -4.959 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -10.598 7.684 -3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -10.698 6.887 -5.065 1.00 0.00 H new ATOM 610 N SER A 88 -15.931 6.490 -5.486 1.00 0.00 N ATOM 611 CA SER A 88 -16.608 5.973 -6.669 1.00 0.00 C ATOM 612 C SER A 88 -17.623 4.900 -6.290 1.00 0.00 C ATOM 613 O SER A 88 -17.857 3.957 -7.046 1.00 0.00 O ATOM 614 CB SER A 88 -15.590 5.402 -7.658 1.00 0.00 C ATOM 615 OG SER A 88 -16.145 5.296 -8.957 1.00 0.00 O ATOM 0 H SER A 88 -16.068 7.488 -5.323 1.00 0.00 H new ATOM 0 HA SER A 88 -17.139 6.799 -7.142 1.00 0.00 H new ATOM 0 HB2 SER A 88 -14.708 6.042 -7.687 1.00 0.00 H new ATOM 0 HB3 SER A 88 -15.260 4.420 -7.319 1.00 0.00 H new ATOM 0 HG SER A 88 -16.984 4.791 -8.914 1.00 0.00 H new ATOM 621 N GLY A 89 -18.222 5.049 -5.112 1.00 0.00 N ATOM 622 CA GLY A 89 -19.205 4.085 -4.653 1.00 0.00 C ATOM 623 C GLY A 89 -18.590 2.734 -4.341 1.00 0.00 C ATOM 624 O GLY A 89 -19.245 1.700 -4.475 1.00 0.00 O ATOM 0 H GLY A 89 -18.044 5.820 -4.468 1.00 0.00 H new ATOM 0 HA2 GLY A 89 -19.699 4.471 -3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 89 -19.974 3.963 -5.416 1.00 0.00 H new ATOM 628 N LEU A 90 -17.328 2.742 -3.925 1.00 0.00 N ATOM 629 CA LEU A 90 -16.625 1.509 -3.595 1.00 0.00 C ATOM 630 C LEU A 90 -15.607 1.746 -2.483 1.00 0.00 C ATOM 631 O LEU A 90 -15.173 2.876 -2.255 1.00 0.00 O ATOM 632 CB LEU A 90 -15.928 0.947 -4.837 1.00 0.00 C ATOM 633 CG LEU A 90 -16.479 -0.389 -5.338 1.00 0.00 C ATOM 634 CD1 LEU A 90 -16.436 -0.449 -6.858 1.00 0.00 C ATOM 635 CD2 LEU A 90 -15.696 -1.547 -4.737 1.00 0.00 C ATOM 0 H LEU A 90 -16.772 3.589 -3.809 1.00 0.00 H new ATOM 0 HA LEU A 90 -17.357 0.783 -3.241 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -16.005 1.679 -5.641 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -14.867 0.826 -4.617 1.00 0.00 H new ATOM 0 HG LEU A 90 -17.518 -0.473 -5.020 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -16.832 -1.407 -7.196 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -17.039 0.359 -7.271 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -15.406 -0.342 -7.197 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -16.101 -2.490 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -14.648 -1.466 -5.025 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -15.777 -1.516 -3.650 1.00 0.00 H new ATOM 647 N ASN A 91 -15.229 0.674 -1.795 1.00 0.00 N ATOM 648 CA ASN A 91 -14.261 0.766 -0.708 1.00 0.00 C ATOM 649 C ASN A 91 -12.837 0.825 -1.251 1.00 0.00 C ATOM 650 O ASN A 91 -12.414 -0.045 -2.013 1.00 0.00 O ATOM 651 CB ASN A 91 -14.410 -0.427 0.238 1.00 0.00 C ATOM 652 CG ASN A 91 -15.315 -0.123 1.415 1.00 0.00 C ATOM 653 OD1 ASN A 91 -15.841 0.983 1.536 1.00 0.00 O ATOM 654 ND2 ASN A 91 -15.501 -1.106 2.288 1.00 0.00 N ATOM 0 H ASN A 91 -15.578 -0.268 -1.971 1.00 0.00 H new ATOM 0 HA ASN A 91 -14.458 1.685 -0.156 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -14.810 -1.277 -0.314 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -13.427 -0.720 0.606 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -16.101 -0.960 3.100 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -15.044 -2.007 2.147 1.00 0.00 H new ATOM 661 N GLN A 92 -12.100 1.859 -0.855 1.00 0.00 N ATOM 662 CA GLN A 92 -10.723 2.033 -1.303 1.00 0.00 C ATOM 663 C GLN A 92 -9.841 2.539 -0.166 1.00 0.00 C ATOM 664 O GLN A 92 -10.074 3.616 0.381 1.00 0.00 O ATOM 665 CB GLN A 92 -10.667 3.009 -2.478 1.00 0.00 C ATOM 666 CG GLN A 92 -10.935 2.356 -3.825 1.00 0.00 C ATOM 667 CD GLN A 92 -11.016 3.362 -4.956 1.00 0.00 C ATOM 668 OE1 GLN A 92 -10.599 4.511 -4.811 1.00 0.00 O ATOM 669 NE2 GLN A 92 -11.555 2.934 -6.091 1.00 0.00 N ATOM 0 H GLN A 92 -12.434 2.588 -0.225 1.00 0.00 H new ATOM 0 HA GLN A 92 -10.347 1.062 -1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 92 -11.397 3.802 -2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 92 -9.685 3.481 -2.501 1.00 0.00 H new ATOM 0 HG2 GLN A 92 -10.144 1.637 -4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 92 -11.869 1.797 -3.774 1.00 0.00 H new ATOM 0 HE21 GLN A 92 -11.888 1.973 -6.167 1.00 0.00 H new ATOM 0 HE22 GLN A 92 -11.636 3.566 -6.887 1.00 0.00 H new ATOM 678 N ARG A 93 -8.827 1.754 0.183 1.00 0.00 N ATOM 679 CA ARG A 93 -7.909 2.124 1.255 1.00 0.00 C ATOM 680 C ARG A 93 -6.733 2.926 0.708 1.00 0.00 C ATOM 681 O ARG A 93 -6.441 2.883 -0.487 1.00 0.00 O ATOM 682 CB ARG A 93 -7.402 0.875 1.976 1.00 0.00 C ATOM 683 CG ARG A 93 -6.559 -0.038 1.097 1.00 0.00 C ATOM 684 CD ARG A 93 -5.379 -0.625 1.858 1.00 0.00 C ATOM 685 NE ARG A 93 -5.739 -1.009 3.221 1.00 0.00 N ATOM 686 CZ ARG A 93 -4.853 -1.209 4.194 1.00 0.00 C ATOM 687 NH1 ARG A 93 -3.554 -1.062 3.959 1.00 0.00 N ATOM 688 NH2 ARG A 93 -5.265 -1.554 5.407 1.00 0.00 N ATOM 0 H ARG A 93 -8.620 0.859 -0.260 1.00 0.00 H new ATOM 0 HA ARG A 93 -8.451 2.747 1.966 1.00 0.00 H new ATOM 0 HB2 ARG A 93 -6.812 1.179 2.840 1.00 0.00 H new ATOM 0 HB3 ARG A 93 -8.256 0.313 2.355 1.00 0.00 H new ATOM 0 HG2 ARG A 93 -7.181 -0.846 0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 93 -6.194 0.522 0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 93 -5.002 -1.497 1.324 1.00 0.00 H new ATOM 0 HD3 ARG A 93 -4.570 0.104 1.889 1.00 0.00 H new ATOM 0 HE ARG A 93 -6.728 -1.131 3.440 1.00 0.00 H new ATOM 0 HH11 ARG A 93 -3.231 -0.795 3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 93 -2.879 -1.217 4.708 1.00 0.00 H new ATOM 0 HH21 ARG A 93 -6.261 -1.666 5.594 1.00 0.00 H new ATOM 0 HH22 ARG A 93 -4.585 -1.707 6.152 1.00 0.00 H new ATOM 702 N PHE A 94 -6.063 3.660 1.589 1.00 0.00 N ATOM 703 CA PHE A 94 -4.919 4.474 1.195 1.00 0.00 C ATOM 704 C PHE A 94 -3.665 3.619 1.040 1.00 0.00 C ATOM 705 O PHE A 94 -3.149 3.073 2.014 1.00 0.00 O ATOM 706 CB PHE A 94 -4.674 5.577 2.225 1.00 0.00 C ATOM 707 CG PHE A 94 -3.529 6.485 1.871 1.00 0.00 C ATOM 708 CD1 PHE A 94 -3.672 7.448 0.885 1.00 0.00 C ATOM 709 CD2 PHE A 94 -2.314 6.377 2.527 1.00 0.00 C ATOM 710 CE1 PHE A 94 -2.621 8.285 0.558 1.00 0.00 C ATOM 711 CE2 PHE A 94 -1.260 7.212 2.205 1.00 0.00 C ATOM 712 CZ PHE A 94 -1.414 8.166 1.219 1.00 0.00 C ATOM 0 H PHE A 94 -6.292 3.708 2.582 1.00 0.00 H new ATOM 0 HA PHE A 94 -5.145 4.929 0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 94 -5.581 6.173 2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 94 -4.479 5.120 3.195 1.00 0.00 H new ATOM 0 HD1 PHE A 94 -4.614 7.546 0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 94 -2.188 5.632 3.299 1.00 0.00 H new ATOM 0 HE1 PHE A 94 -2.744 9.031 -0.213 1.00 0.00 H new ATOM 0 HE2 PHE A 94 -0.318 7.118 2.724 1.00 0.00 H new ATOM 0 HZ PHE A 94 -0.592 8.818 0.965 1.00 0.00 H new ATOM 722 N CYS A 95 -3.178 3.510 -0.193 1.00 0.00 N ATOM 723 CA CYS A 95 -1.981 2.725 -0.477 1.00 0.00 C ATOM 724 C CYS A 95 -0.724 3.551 -0.227 1.00 0.00 C ATOM 725 O CYS A 95 -0.391 4.441 -1.009 1.00 0.00 O ATOM 726 CB CYS A 95 -2.003 2.227 -1.923 1.00 0.00 C ATOM 727 SG CYS A 95 -0.545 1.267 -2.397 1.00 0.00 S ATOM 0 H CYS A 95 -3.594 3.955 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 95 -1.969 1.865 0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.892 1.614 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -2.092 3.085 -2.590 1.00 0.00 H new ATOM 0 HG CYS A 95 -0.439 1.250 -3.693 1.00 0.00 H new ATOM 732 N GLN A 96 -0.030 3.251 0.865 1.00 0.00 N ATOM 733 CA GLN A 96 1.191 3.969 1.217 1.00 0.00 C ATOM 734 C GLN A 96 2.315 3.674 0.223 1.00 0.00 C ATOM 735 O GLN A 96 3.321 4.382 0.187 1.00 0.00 O ATOM 736 CB GLN A 96 1.636 3.594 2.631 1.00 0.00 C ATOM 737 CG GLN A 96 1.067 4.505 3.709 1.00 0.00 C ATOM 738 CD GLN A 96 0.053 3.802 4.592 1.00 0.00 C ATOM 739 OE1 GLN A 96 0.250 3.677 5.802 1.00 0.00 O ATOM 740 NE2 GLN A 96 -1.036 3.340 3.991 1.00 0.00 N ATOM 0 H GLN A 96 -0.291 2.516 1.522 1.00 0.00 H new ATOM 0 HA GLN A 96 0.974 5.036 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 96 1.334 2.567 2.838 1.00 0.00 H new ATOM 0 HB3 GLN A 96 2.725 3.622 2.680 1.00 0.00 H new ATOM 0 HG2 GLN A 96 1.881 4.883 4.327 1.00 0.00 H new ATOM 0 HG3 GLN A 96 0.597 5.369 3.239 1.00 0.00 H new ATOM 0 HE21 GLN A 96 -1.157 3.467 2.986 1.00 0.00 H new ATOM 0 HE22 GLN A 96 -1.753 2.858 4.534 1.00 0.00 H new ATOM 749 N GLN A 97 2.143 2.626 -0.577 1.00 0.00 N ATOM 750 CA GLN A 97 3.150 2.243 -1.560 1.00 0.00 C ATOM 751 C GLN A 97 3.178 3.219 -2.735 1.00 0.00 C ATOM 752 O GLN A 97 4.243 3.524 -3.273 1.00 0.00 O ATOM 753 CB GLN A 97 2.884 0.822 -2.063 1.00 0.00 C ATOM 754 CG GLN A 97 3.931 -0.186 -1.616 1.00 0.00 C ATOM 755 CD GLN A 97 3.740 -1.546 -2.257 1.00 0.00 C ATOM 756 OE1 GLN A 97 3.369 -2.512 -1.591 1.00 0.00 O ATOM 757 NE2 GLN A 97 3.993 -1.626 -3.558 1.00 0.00 N ATOM 0 H GLN A 97 1.317 2.028 -0.564 1.00 0.00 H new ATOM 0 HA GLN A 97 4.124 2.274 -1.072 1.00 0.00 H new ATOM 0 HB2 GLN A 97 1.905 0.498 -1.710 1.00 0.00 H new ATOM 0 HB3 GLN A 97 2.843 0.832 -3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 97 4.923 0.192 -1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 97 3.890 -0.290 -0.532 1.00 0.00 H new ATOM 0 HE21 GLN A 97 4.299 -0.798 -4.070 1.00 0.00 H new ATOM 0 HE22 GLN A 97 3.882 -2.515 -4.045 1.00 0.00 H new ATOM 766 N CYS A 98 2.006 3.705 -3.131 1.00 0.00 N ATOM 767 CA CYS A 98 1.908 4.645 -4.247 1.00 0.00 C ATOM 768 C CYS A 98 1.242 5.954 -3.821 1.00 0.00 C ATOM 769 O CYS A 98 1.080 6.864 -4.629 1.00 0.00 O ATOM 770 CB CYS A 98 1.119 4.024 -5.403 1.00 0.00 C ATOM 771 SG CYS A 98 1.487 2.278 -5.704 1.00 0.00 S ATOM 0 H CYS A 98 1.113 3.466 -2.699 1.00 0.00 H new ATOM 0 HA CYS A 98 2.923 4.866 -4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 98 0.054 4.128 -5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 98 1.325 4.588 -6.312 1.00 0.00 H new ATOM 0 HG CYS A 98 0.768 1.848 -6.698 1.00 0.00 H new ATOM 776 N SER A 99 0.849 6.042 -2.554 1.00 0.00 N ATOM 777 CA SER A 99 0.197 7.243 -2.035 1.00 0.00 C ATOM 778 C SER A 99 -1.171 7.470 -2.686 1.00 0.00 C ATOM 779 O SER A 99 -1.835 8.470 -2.411 1.00 0.00 O ATOM 780 CB SER A 99 1.087 8.468 -2.259 1.00 0.00 C ATOM 781 OG SER A 99 0.932 9.409 -1.212 1.00 0.00 O ATOM 0 H SER A 99 0.970 5.298 -1.867 1.00 0.00 H new ATOM 0 HA SER A 99 0.042 7.097 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 99 2.130 8.157 -2.321 1.00 0.00 H new ATOM 0 HB3 SER A 99 0.836 8.935 -3.212 1.00 0.00 H new ATOM 0 HG SER A 99 1.578 9.216 -0.500 1.00 0.00 H new ATOM 787 N ARG A 100 -1.591 6.544 -3.547 1.00 0.00 N ATOM 788 CA ARG A 100 -2.881 6.659 -4.222 1.00 0.00 C ATOM 789 C ARG A 100 -3.952 5.861 -3.488 1.00 0.00 C ATOM 790 O ARG A 100 -3.729 5.376 -2.379 1.00 0.00 O ATOM 791 CB ARG A 100 -2.769 6.170 -5.669 1.00 0.00 C ATOM 792 CG ARG A 100 -1.581 6.751 -6.420 1.00 0.00 C ATOM 793 CD ARG A 100 -0.961 5.729 -7.357 1.00 0.00 C ATOM 794 NE ARG A 100 -1.734 5.573 -8.587 1.00 0.00 N ATOM 795 CZ ARG A 100 -1.674 6.420 -9.613 1.00 0.00 C ATOM 796 NH1 ARG A 100 -0.881 7.484 -9.557 1.00 0.00 N ATOM 797 NH2 ARG A 100 -2.408 6.204 -10.696 1.00 0.00 N ATOM 0 H ARG A 100 -1.059 5.709 -3.792 1.00 0.00 H new ATOM 0 HA ARG A 100 -3.170 7.710 -4.221 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -2.692 5.083 -5.671 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -3.685 6.426 -6.202 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -1.901 7.623 -6.991 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -0.831 7.095 -5.707 1.00 0.00 H new ATOM 0 HD2 ARG A 100 0.056 6.034 -7.604 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -0.891 4.767 -6.849 1.00 0.00 H new ATOM 0 HE ARG A 100 -2.356 4.768 -8.664 1.00 0.00 H new ATOM 0 HH11 ARG A 100 -0.315 7.655 -8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 100 -0.838 8.130 -10.345 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -3.019 5.389 -10.744 1.00 0.00 H new ATOM 0 HH22 ARG A 100 -2.362 6.853 -11.481 1.00 0.00 H new ATOM 811 N PHE A 101 -5.116 5.725 -4.117 1.00 0.00 N ATOM 812 CA PHE A 101 -6.225 4.983 -3.525 1.00 0.00 C ATOM 813 C PHE A 101 -6.556 3.750 -4.358 1.00 0.00 C ATOM 814 O PHE A 101 -6.902 3.859 -5.535 1.00 0.00 O ATOM 815 CB PHE A 101 -7.458 5.879 -3.402 1.00 0.00 C ATOM 816 CG PHE A 101 -7.532 6.622 -2.098 1.00 0.00 C ATOM 817 CD1 PHE A 101 -8.101 6.032 -0.981 1.00 0.00 C ATOM 818 CD2 PHE A 101 -7.036 7.911 -1.992 1.00 0.00 C ATOM 819 CE1 PHE A 101 -8.170 6.712 0.220 1.00 0.00 C ATOM 820 CE2 PHE A 101 -7.105 8.597 -0.794 1.00 0.00 C ATOM 821 CZ PHE A 101 -7.672 7.996 0.313 1.00 0.00 C ATOM 0 H PHE A 101 -5.316 6.119 -5.036 1.00 0.00 H new ATOM 0 HA PHE A 101 -5.924 4.657 -2.529 1.00 0.00 H new ATOM 0 HB2 PHE A 101 -7.458 6.598 -4.221 1.00 0.00 H new ATOM 0 HB3 PHE A 101 -8.354 5.268 -3.514 1.00 0.00 H new ATOM 0 HD1 PHE A 101 -8.495 5.029 -1.050 1.00 0.00 H new ATOM 0 HD2 PHE A 101 -6.591 8.385 -2.854 1.00 0.00 H new ATOM 0 HE1 PHE A 101 -8.613 6.240 1.084 1.00 0.00 H new ATOM 0 HE2 PHE A 101 -6.716 9.602 -0.724 1.00 0.00 H new ATOM 0 HZ PHE A 101 -7.726 8.530 1.250 1.00 0.00 H new ATOM 831 N HIS A 102 -6.448 2.578 -3.742 1.00 0.00 N ATOM 832 CA HIS A 102 -6.736 1.323 -4.429 1.00 0.00 C ATOM 833 C HIS A 102 -7.895 0.589 -3.763 1.00 0.00 C ATOM 834 O HIS A 102 -8.202 0.823 -2.593 1.00 0.00 O ATOM 835 CB HIS A 102 -5.491 0.432 -4.445 1.00 0.00 C ATOM 836 CG HIS A 102 -4.290 1.101 -5.037 1.00 0.00 C ATOM 837 ND1 HIS A 102 -4.376 2.115 -5.968 1.00 0.00 N ATOM 838 CD2 HIS A 102 -2.966 0.904 -4.821 1.00 0.00 C ATOM 839 CE1 HIS A 102 -3.160 2.510 -6.300 1.00 0.00 C ATOM 840 NE2 HIS A 102 -2.288 1.793 -5.618 1.00 0.00 N ATOM 0 H HIS A 102 -6.163 2.470 -2.769 1.00 0.00 H new ATOM 0 HA HIS A 102 -7.022 1.556 -5.455 1.00 0.00 H new ATOM 0 HB2 HIS A 102 -5.260 0.124 -3.425 1.00 0.00 H new ATOM 0 HB3 HIS A 102 -5.709 -0.474 -5.010 1.00 0.00 H new ATOM 0 HD1 HIS A 102 -5.243 2.500 -6.342 1.00 0.00 H new ATOM 0 HD2 HIS A 102 -2.527 0.183 -4.148 1.00 0.00 H new ATOM 0 HE1 HIS A 102 -2.920 3.288 -7.010 1.00 0.00 H new ATOM 848 N ASP A 103 -8.538 -0.296 -4.518 1.00 0.00 N ATOM 849 CA ASP A 103 -9.668 -1.064 -4.004 1.00 0.00 C ATOM 850 C ASP A 103 -9.270 -1.861 -2.765 1.00 0.00 C ATOM 851 O ASP A 103 -8.087 -2.092 -2.516 1.00 0.00 O ATOM 852 CB ASP A 103 -10.202 -2.007 -5.083 1.00 0.00 C ATOM 853 CG ASP A 103 -11.712 -2.137 -5.041 1.00 0.00 C ATOM 854 OD1 ASP A 103 -12.222 -2.877 -4.173 1.00 0.00 O ATOM 855 OD2 ASP A 103 -12.386 -1.497 -5.875 1.00 0.00 O ATOM 0 H ASP A 103 -8.296 -0.500 -5.488 1.00 0.00 H new ATOM 0 HA ASP A 103 -10.453 -0.362 -3.723 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -9.899 -1.641 -6.064 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -9.752 -2.992 -4.957 1.00 0.00 H new ATOM 860 N LEU A 104 -10.268 -2.279 -1.994 1.00 0.00 N ATOM 861 CA LEU A 104 -10.026 -3.051 -0.781 1.00 0.00 C ATOM 862 C LEU A 104 -9.631 -4.487 -1.117 1.00 0.00 C ATOM 863 O LEU A 104 -8.909 -5.136 -0.361 1.00 0.00 O ATOM 864 CB LEU A 104 -11.270 -3.043 0.109 1.00 0.00 C ATOM 865 CG LEU A 104 -11.014 -2.696 1.577 1.00 0.00 C ATOM 866 CD1 LEU A 104 -10.637 -1.229 1.718 1.00 0.00 C ATOM 867 CD2 LEU A 104 -12.237 -3.016 2.421 1.00 0.00 C ATOM 0 H LEU A 104 -11.253 -2.096 -2.188 1.00 0.00 H new ATOM 0 HA LEU A 104 -9.200 -2.586 -0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -11.985 -2.328 -0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -11.739 -4.026 0.060 1.00 0.00 H new ATOM 0 HG LEU A 104 -10.182 -3.302 1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -10.458 -0.999 2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -9.733 -1.029 1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -11.450 -0.607 1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -12.037 -2.763 3.462 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -13.088 -2.436 2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -12.465 -4.079 2.343 1.00 0.00 H new ATOM 879 N GLN A 105 -10.111 -4.977 -2.256 1.00 0.00 N ATOM 880 CA GLN A 105 -9.807 -6.337 -2.692 1.00 0.00 C ATOM 881 C GLN A 105 -8.544 -6.379 -3.552 1.00 0.00 C ATOM 882 O GLN A 105 -8.294 -7.363 -4.249 1.00 0.00 O ATOM 883 CB GLN A 105 -10.988 -6.917 -3.474 1.00 0.00 C ATOM 884 CG GLN A 105 -11.973 -7.685 -2.606 1.00 0.00 C ATOM 885 CD GLN A 105 -13.355 -7.058 -2.595 1.00 0.00 C ATOM 886 OE1 GLN A 105 -13.911 -6.775 -1.534 1.00 0.00 O ATOM 887 NE2 GLN A 105 -13.914 -6.840 -3.780 1.00 0.00 N ATOM 0 H GLN A 105 -10.711 -4.454 -2.893 1.00 0.00 H new ATOM 0 HA GLN A 105 -9.631 -6.940 -1.801 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -11.515 -6.105 -3.976 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -10.608 -7.580 -4.252 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -12.047 -8.711 -2.967 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -11.592 -7.733 -1.586 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -13.415 -7.091 -4.633 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -14.842 -6.421 -3.837 1.00 0.00 H new ATOM 896 N GLU A 106 -7.749 -5.313 -3.499 1.00 0.00 N ATOM 897 CA GLU A 106 -6.516 -5.242 -4.274 1.00 0.00 C ATOM 898 C GLU A 106 -5.295 -5.329 -3.365 1.00 0.00 C ATOM 899 O GLU A 106 -4.246 -4.756 -3.658 1.00 0.00 O ATOM 900 CB GLU A 106 -6.471 -3.944 -5.083 1.00 0.00 C ATOM 901 CG GLU A 106 -7.316 -3.986 -6.347 1.00 0.00 C ATOM 902 CD GLU A 106 -7.041 -2.816 -7.271 1.00 0.00 C ATOM 903 OE1 GLU A 106 -7.076 -1.663 -6.793 1.00 0.00 O ATOM 904 OE2 GLU A 106 -6.791 -3.053 -8.470 1.00 0.00 O ATOM 0 H GLU A 106 -7.937 -4.489 -2.928 1.00 0.00 H new ATOM 0 HA GLU A 106 -6.498 -6.090 -4.958 1.00 0.00 H new ATOM 0 HB2 GLU A 106 -6.813 -3.122 -4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 106 -5.437 -3.730 -5.354 1.00 0.00 H new ATOM 0 HG2 GLU A 106 -7.122 -4.918 -6.879 1.00 0.00 H new ATOM 0 HG3 GLU A 106 -8.371 -3.989 -6.074 1.00 0.00 H new ATOM 911 N PHE A 107 -5.440 -6.052 -2.258 1.00 0.00 N ATOM 912 CA PHE A 107 -4.349 -6.215 -1.303 1.00 0.00 C ATOM 913 C PHE A 107 -4.313 -7.639 -0.758 1.00 0.00 C ATOM 914 O PHE A 107 -5.309 -8.360 -0.810 1.00 0.00 O ATOM 915 CB PHE A 107 -4.500 -5.220 -0.152 1.00 0.00 C ATOM 916 CG PHE A 107 -4.437 -3.784 -0.587 1.00 0.00 C ATOM 917 CD1 PHE A 107 -3.216 -3.171 -0.822 1.00 0.00 C ATOM 918 CD2 PHE A 107 -5.596 -3.046 -0.760 1.00 0.00 C ATOM 919 CE1 PHE A 107 -3.156 -1.849 -1.224 1.00 0.00 C ATOM 920 CE2 PHE A 107 -5.542 -1.725 -1.161 1.00 0.00 C ATOM 921 CZ PHE A 107 -4.319 -1.126 -1.393 1.00 0.00 C ATOM 0 H PHE A 107 -6.301 -6.534 -2.001 1.00 0.00 H new ATOM 0 HA PHE A 107 -3.411 -6.020 -1.822 1.00 0.00 H new ATOM 0 HB2 PHE A 107 -5.452 -5.398 0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 107 -3.715 -5.404 0.581 1.00 0.00 H new ATOM 0 HD1 PHE A 107 -2.302 -3.731 -0.690 1.00 0.00 H new ATOM 0 HD2 PHE A 107 -6.555 -3.509 -0.579 1.00 0.00 H new ATOM 0 HE1 PHE A 107 -2.199 -1.383 -1.406 1.00 0.00 H new ATOM 0 HE2 PHE A 107 -6.454 -1.162 -1.293 1.00 0.00 H new ATOM 0 HZ PHE A 107 -4.273 -0.093 -1.706 1.00 0.00 H new ATOM 931 N ASP A 108 -3.157 -8.037 -0.237 1.00 0.00 N ATOM 932 CA ASP A 108 -2.991 -9.376 0.319 1.00 0.00 C ATOM 933 C ASP A 108 -3.557 -9.453 1.733 1.00 0.00 C ATOM 934 O ASP A 108 -3.623 -8.449 2.442 1.00 0.00 O ATOM 935 CB ASP A 108 -1.512 -9.766 0.326 1.00 0.00 C ATOM 936 CG ASP A 108 -0.890 -9.703 -1.055 1.00 0.00 C ATOM 937 OD1 ASP A 108 -0.967 -10.711 -1.788 1.00 0.00 O ATOM 938 OD2 ASP A 108 -0.326 -8.645 -1.403 1.00 0.00 O ATOM 0 H ASP A 108 -2.322 -7.453 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 108 -3.542 -10.075 -0.310 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -0.967 -9.102 0.997 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -1.407 -10.776 0.723 1.00 0.00 H new ATOM 943 N GLU A 109 -3.962 -10.653 2.137 1.00 0.00 N ATOM 944 CA GLU A 109 -4.521 -10.861 3.468 1.00 0.00 C ATOM 945 C GLU A 109 -3.474 -10.600 4.546 1.00 0.00 C ATOM 946 O GLU A 109 -3.792 -10.105 5.628 1.00 0.00 O ATOM 947 CB GLU A 109 -5.064 -12.287 3.598 1.00 0.00 C ATOM 948 CG GLU A 109 -6.572 -12.381 3.434 1.00 0.00 C ATOM 949 CD GLU A 109 -7.276 -12.781 4.717 1.00 0.00 C ATOM 950 OE1 GLU A 109 -7.181 -12.024 5.705 1.00 0.00 O ATOM 951 OE2 GLU A 109 -7.920 -13.851 4.732 1.00 0.00 O ATOM 0 H GLU A 109 -3.914 -11.495 1.563 1.00 0.00 H new ATOM 0 HA GLU A 109 -5.339 -10.154 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 109 -4.585 -12.919 2.850 1.00 0.00 H new ATOM 0 HB3 GLU A 109 -4.788 -12.685 4.575 1.00 0.00 H new ATOM 0 HG2 GLU A 109 -6.958 -11.419 3.098 1.00 0.00 H new ATOM 0 HG3 GLU A 109 -6.804 -13.107 2.655 1.00 0.00 H new ATOM 958 N ALA A 110 -2.225 -10.936 4.242 1.00 0.00 N ATOM 959 CA ALA A 110 -1.130 -10.739 5.184 1.00 0.00 C ATOM 960 C ALA A 110 -0.510 -9.356 5.020 1.00 0.00 C ATOM 961 O ALA A 110 -0.263 -8.655 6.003 1.00 0.00 O ATOM 962 CB ALA A 110 -0.075 -11.819 5.000 1.00 0.00 C ATOM 0 H ALA A 110 -1.946 -11.346 3.351 1.00 0.00 H new ATOM 0 HA ALA A 110 -1.533 -10.811 6.194 1.00 0.00 H new ATOM 0 HB1 ALA A 110 0.737 -11.659 5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 110 -0.522 -12.798 5.174 1.00 0.00 H new ATOM 0 HB3 ALA A 110 0.318 -11.775 3.984 1.00 0.00 H new ATOM 968 N LYS A 111 -0.260 -8.968 3.775 1.00 0.00 N ATOM 969 CA LYS A 111 0.332 -7.667 3.483 1.00 0.00 C ATOM 970 C LYS A 111 -0.747 -6.641 3.151 1.00 0.00 C ATOM 971 O LYS A 111 -1.603 -6.879 2.300 1.00 0.00 O ATOM 972 CB LYS A 111 1.319 -7.783 2.319 1.00 0.00 C ATOM 973 CG LYS A 111 2.321 -8.914 2.481 1.00 0.00 C ATOM 974 CD LYS A 111 2.764 -9.463 1.134 1.00 0.00 C ATOM 975 CE LYS A 111 3.265 -10.894 1.253 1.00 0.00 C ATOM 976 NZ LYS A 111 4.525 -11.106 0.488 1.00 0.00 N ATOM 0 H LYS A 111 -0.458 -9.536 2.951 1.00 0.00 H new ATOM 0 HA LYS A 111 0.867 -7.330 4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 111 0.761 -7.933 1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 111 1.859 -6.842 2.217 1.00 0.00 H new ATOM 0 HG2 LYS A 111 3.190 -8.555 3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 111 1.876 -9.714 3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 111 1.930 -9.425 0.433 1.00 0.00 H new ATOM 0 HD3 LYS A 111 3.554 -8.833 0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 111 3.433 -11.134 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 111 2.499 -11.578 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 4.834 -12.093 0.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 4.359 -10.902 -0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 5.264 -10.471 0.853 1.00 0.00 H new ATOM 990 N ARG A 112 -0.699 -5.499 3.829 1.00 0.00 N ATOM 991 CA ARG A 112 -1.672 -4.437 3.606 1.00 0.00 C ATOM 992 C ARG A 112 -1.108 -3.370 2.673 1.00 0.00 C ATOM 993 O ARG A 112 -1.411 -2.185 2.813 1.00 0.00 O ATOM 994 CB ARG A 112 -2.081 -3.802 4.937 1.00 0.00 C ATOM 995 CG ARG A 112 -2.368 -4.817 6.031 1.00 0.00 C ATOM 996 CD ARG A 112 -1.417 -4.661 7.208 1.00 0.00 C ATOM 997 NE ARG A 112 -1.616 -3.393 7.905 1.00 0.00 N ATOM 998 CZ ARG A 112 -0.731 -2.864 8.749 1.00 0.00 C ATOM 999 NH1 ARG A 112 0.412 -3.490 9.000 1.00 0.00 N ATOM 1000 NH2 ARG A 112 -0.990 -1.707 9.342 1.00 0.00 N ATOM 0 H ARG A 112 0.003 -5.286 4.537 1.00 0.00 H new ATOM 0 HA ARG A 112 -2.552 -4.878 3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 112 -1.287 -3.135 5.271 1.00 0.00 H new ATOM 0 HB3 ARG A 112 -2.968 -3.188 4.780 1.00 0.00 H new ATOM 0 HG2 ARG A 112 -3.395 -4.700 6.376 1.00 0.00 H new ATOM 0 HG3 ARG A 112 -2.281 -5.825 5.624 1.00 0.00 H new ATOM 0 HD2 ARG A 112 -1.564 -5.486 7.905 1.00 0.00 H new ATOM 0 HD3 ARG A 112 -0.388 -4.723 6.854 1.00 0.00 H new ATOM 0 HE ARG A 112 -2.483 -2.883 7.736 1.00 0.00 H new ATOM 0 HH11 ARG A 112 0.616 -4.380 8.546 1.00 0.00 H new ATOM 0 HH12 ARG A 112 1.086 -3.081 9.647 1.00 0.00 H new ATOM 0 HH21 ARG A 112 -1.867 -1.222 9.152 1.00 0.00 H new ATOM 0 HH22 ARG A 112 -0.312 -1.302 9.988 1.00 0.00 H new ATOM 1014 N SER A 113 -0.285 -3.798 1.722 1.00 0.00 N ATOM 1015 CA SER A 113 0.322 -2.879 0.765 1.00 0.00 C ATOM 1016 C SER A 113 0.162 -3.395 -0.661 1.00 0.00 C ATOM 1017 O SER A 113 -0.226 -4.543 -0.879 1.00 0.00 O ATOM 1018 CB SER A 113 1.805 -2.683 1.085 1.00 0.00 C ATOM 1019 OG SER A 113 2.021 -2.604 2.482 1.00 0.00 O ATOM 0 H SER A 113 -0.023 -4.775 1.593 1.00 0.00 H new ATOM 0 HA SER A 113 -0.190 -1.920 0.845 1.00 0.00 H new ATOM 0 HB2 SER A 113 2.381 -3.510 0.671 1.00 0.00 H new ATOM 0 HB3 SER A 113 2.166 -1.773 0.606 1.00 0.00 H new ATOM 0 HG SER A 113 2.977 -2.481 2.659 1.00 0.00 H new ATOM 1025 N CYS A 114 0.467 -2.538 -1.629 1.00 0.00 N ATOM 1026 CA CYS A 114 0.363 -2.900 -3.039 1.00 0.00 C ATOM 1027 C CYS A 114 1.196 -4.141 -3.347 1.00 0.00 C ATOM 1028 O CYS A 114 1.896 -4.662 -2.476 1.00 0.00 O ATOM 1029 CB CYS A 114 0.821 -1.730 -3.910 1.00 0.00 C ATOM 1030 SG CYS A 114 -0.263 -1.371 -5.308 1.00 0.00 S ATOM 0 H CYS A 114 0.789 -1.585 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 114 -0.680 -3.128 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 114 0.898 -0.838 -3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 114 1.821 -1.943 -4.287 1.00 0.00 H new ATOM 0 HG CYS A 114 0.213 -0.364 -5.978 1.00 0.00 H new ATOM 1035 N ARG A 115 1.116 -4.614 -4.586 1.00 0.00 N ATOM 1036 CA ARG A 115 1.864 -5.796 -5.001 1.00 0.00 C ATOM 1037 C ARG A 115 2.628 -5.544 -6.299 1.00 0.00 C ATOM 1038 O ARG A 115 3.060 -6.484 -6.967 1.00 0.00 O ATOM 1039 CB ARG A 115 0.917 -6.984 -5.179 1.00 0.00 C ATOM 1040 CG ARG A 115 1.632 -8.321 -5.291 1.00 0.00 C ATOM 1041 CD ARG A 115 0.786 -9.455 -4.735 1.00 0.00 C ATOM 1042 NE ARG A 115 1.032 -10.715 -5.433 1.00 0.00 N ATOM 1043 CZ ARG A 115 0.515 -11.017 -6.622 1.00 0.00 C ATOM 1044 NH1 ARG A 115 -0.274 -10.153 -7.248 1.00 0.00 N ATOM 1045 NH2 ARG A 115 0.789 -12.183 -7.186 1.00 0.00 N ATOM 0 H ARG A 115 0.542 -4.198 -5.319 1.00 0.00 H new ATOM 0 HA ARG A 115 2.588 -6.024 -4.219 1.00 0.00 H new ATOM 0 HB2 ARG A 115 0.229 -7.019 -4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 115 0.315 -6.827 -6.074 1.00 0.00 H new ATOM 0 HG2 ARG A 115 1.869 -8.521 -6.336 1.00 0.00 H new ATOM 0 HG3 ARG A 115 2.579 -8.274 -4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 115 1.001 -9.581 -3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -0.269 -9.195 -4.818 1.00 0.00 H new ATOM 0 HE ARG A 115 1.635 -11.403 -4.983 1.00 0.00 H new ATOM 0 HH11 ARG A 115 -0.487 -9.253 -6.818 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -0.668 -10.389 -8.159 1.00 0.00 H new ATOM 0 HH21 ARG A 115 1.396 -12.850 -6.710 1.00 0.00 H new ATOM 0 HH22 ARG A 115 0.393 -12.414 -8.097 1.00 0.00 H new ATOM 1059 N ARG A 116 2.797 -4.272 -6.653 1.00 0.00 N ATOM 1060 CA ARG A 116 3.513 -3.908 -7.869 1.00 0.00 C ATOM 1061 C ARG A 116 5.001 -3.728 -7.591 1.00 0.00 C ATOM 1062 O ARG A 116 5.845 -4.064 -8.423 1.00 0.00 O ATOM 1063 CB ARG A 116 2.933 -2.623 -8.464 1.00 0.00 C ATOM 1064 CG ARG A 116 3.214 -2.458 -9.949 1.00 0.00 C ATOM 1065 CD ARG A 116 2.105 -1.682 -10.641 1.00 0.00 C ATOM 1066 NE ARG A 116 2.287 -1.644 -12.090 1.00 0.00 N ATOM 1067 CZ ARG A 116 3.162 -0.853 -12.707 1.00 0.00 C ATOM 1068 NH1 ARG A 116 3.937 -0.035 -12.006 1.00 0.00 N ATOM 1069 NH2 ARG A 116 3.263 -0.881 -14.029 1.00 0.00 N ATOM 0 H ARG A 116 2.448 -3.479 -6.115 1.00 0.00 H new ATOM 0 HA ARG A 116 3.392 -4.718 -8.588 1.00 0.00 H new ATOM 0 HB2 ARG A 116 1.855 -2.613 -8.304 1.00 0.00 H new ATOM 0 HB3 ARG A 116 3.343 -1.767 -7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 116 4.163 -1.939 -10.086 1.00 0.00 H new ATOM 0 HG3 ARG A 116 3.317 -3.439 -10.412 1.00 0.00 H new ATOM 0 HD2 ARG A 116 1.143 -2.139 -10.408 1.00 0.00 H new ATOM 0 HD3 ARG A 116 2.077 -0.664 -10.252 1.00 0.00 H new ATOM 0 HE ARG A 116 1.710 -2.260 -12.663 1.00 0.00 H new ATOM 0 HH11 ARG A 116 3.864 -0.010 -10.989 1.00 0.00 H new ATOM 0 HH12 ARG A 116 4.606 0.569 -12.484 1.00 0.00 H new ATOM 0 HH21 ARG A 116 2.670 -1.508 -14.573 1.00 0.00 H new ATOM 0 HH22 ARG A 116 3.933 -0.275 -14.502 1.00 0.00 H new ATOM 1083 N ARG A 117 5.316 -3.195 -6.417 1.00 0.00 N ATOM 1084 CA ARG A 117 6.702 -2.967 -6.024 1.00 0.00 C ATOM 1085 C ARG A 117 7.113 -3.910 -4.897 1.00 0.00 C ATOM 1086 O ARG A 117 8.271 -4.313 -4.804 1.00 0.00 O ATOM 1087 CB ARG A 117 6.897 -1.515 -5.585 1.00 0.00 C ATOM 1088 CG ARG A 117 6.673 -0.506 -6.702 1.00 0.00 C ATOM 1089 CD ARG A 117 7.881 0.396 -6.900 1.00 0.00 C ATOM 1090 NE ARG A 117 8.032 1.358 -5.807 1.00 0.00 N ATOM 1091 CZ ARG A 117 8.891 1.217 -4.798 1.00 0.00 C ATOM 1092 NH1 ARG A 117 9.686 0.156 -4.728 1.00 0.00 N ATOM 1093 NH2 ARG A 117 8.953 2.145 -3.853 1.00 0.00 N ATOM 0 H ARG A 117 4.629 -2.912 -5.718 1.00 0.00 H new ATOM 0 HA ARG A 117 7.335 -3.167 -6.889 1.00 0.00 H new ATOM 0 HB2 ARG A 117 6.211 -1.296 -4.766 1.00 0.00 H new ATOM 0 HB3 ARG A 117 7.908 -1.395 -5.195 1.00 0.00 H new ATOM 0 HG2 ARG A 117 6.458 -1.034 -7.631 1.00 0.00 H new ATOM 0 HG3 ARG A 117 5.799 0.103 -6.472 1.00 0.00 H new ATOM 0 HD2 ARG A 117 8.781 -0.214 -6.973 1.00 0.00 H new ATOM 0 HD3 ARG A 117 7.782 0.932 -7.844 1.00 0.00 H new ATOM 0 HE ARG A 117 7.442 2.190 -5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 117 9.643 -0.562 -5.451 1.00 0.00 H new ATOM 0 HH12 ARG A 117 10.340 0.059 -3.951 1.00 0.00 H new ATOM 0 HH21 ARG A 117 8.345 2.962 -3.900 1.00 0.00 H new ATOM 0 HH22 ARG A 117 9.609 2.041 -3.079 1.00 0.00 H new ATOM 1107 N LEU A 118 6.155 -4.258 -4.045 1.00 0.00 N ATOM 1108 CA LEU A 118 6.417 -5.154 -2.925 1.00 0.00 C ATOM 1109 C LEU A 118 6.813 -6.541 -3.420 1.00 0.00 C ATOM 1110 O LEU A 118 7.751 -7.152 -2.906 1.00 0.00 O ATOM 1111 CB LEU A 118 5.185 -5.253 -2.022 1.00 0.00 C ATOM 1112 CG LEU A 118 5.485 -5.453 -0.536 1.00 0.00 C ATOM 1113 CD1 LEU A 118 5.531 -4.113 0.182 1.00 0.00 C ATOM 1114 CD2 LEU A 118 4.447 -6.364 0.100 1.00 0.00 C ATOM 0 H LEU A 118 5.190 -3.933 -4.109 1.00 0.00 H new ATOM 0 HA LEU A 118 7.246 -4.743 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 118 4.594 -4.344 -2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 118 4.567 -6.082 -2.367 1.00 0.00 H new ATOM 0 HG LEU A 118 6.462 -5.928 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 118 5.746 -4.274 1.239 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.312 -3.492 -0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 118 4.568 -3.612 0.079 1.00 0.00 H new ATOM 0 HD21 LEU A 118 4.677 -6.495 1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 118 3.458 -5.917 -0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 118 4.461 -7.334 -0.397 1.00 0.00 H new ATOM 1126 N ALA A 119 6.091 -7.034 -4.421 1.00 0.00 N ATOM 1127 CA ALA A 119 6.365 -8.349 -4.987 1.00 0.00 C ATOM 1128 C ALA A 119 7.489 -8.279 -6.015 1.00 0.00 C ATOM 1129 O ALA A 119 8.390 -9.118 -6.024 1.00 0.00 O ATOM 1130 CB ALA A 119 5.106 -8.926 -5.616 1.00 0.00 C ATOM 0 H ALA A 119 5.311 -6.542 -4.857 1.00 0.00 H new ATOM 0 HA ALA A 119 6.687 -9.006 -4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 119 5.326 -9.908 -6.035 1.00 0.00 H new ATOM 0 HB2 ALA A 119 4.330 -9.021 -4.856 1.00 0.00 H new ATOM 0 HB3 ALA A 119 4.759 -8.263 -6.409 1.00 0.00 H new