USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 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 44 SER OG : rot 10:sc= 0.82 USER MOD Set 1.2: A 47 THR OG1 : rot -32:sc= 0.206 USER MOD Set 2.1: A 33 ASN : amide:sc= -0.21 K(o=-0.67,f=-5.4!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.463 X(o=-0.67,f=-0.26) USER MOD Single : A 9 SER OG : rot 14:sc= 0.677! USER MOD Single : A 11 TYR OH : rot 171:sc= 0.302 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -140:sc= -0.621 USER MOD Single : A 20 TYR OH : rot 165:sc= -0.438 USER MOD Single : A 26 SER OG : rot -78:sc= -8.13! USER MOD Single : A 28 ASN : amide:sc= -1.58 K(o=-1.6,f=-3.7!) USER MOD Single : A 29 LYS NZ :NH3+ -127:sc= -0.196 (180deg=-1.07) USER MOD Single : A 30 THR OG1 : rot 150:sc= 0.19 USER MOD Single : A 31 TYR OH : rot 172:sc= -0.889! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -4.45! C(o=-4.4!,f=-10!) USER MOD Single : A 45 ASN : amide:sc=-0.00305 X(o=-0.003,f=-0.27) USER MOD Single : A 49 THR OG1 : rot -92:sc= 0.079 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -12.7! C(o=-13!,f=-22!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.600 3.984 -1.366 1.00 0.00 N ATOM 70 CA VAL A 6 5.602 2.882 -1.444 1.00 0.00 C ATOM 71 C VAL A 6 5.566 2.237 -2.828 1.00 0.00 C ATOM 72 O VAL A 6 5.532 1.030 -2.964 1.00 0.00 O ATOM 73 CB VAL A 6 5.275 1.822 -0.404 1.00 0.00 C ATOM 74 CG1 VAL A 6 6.261 0.658 -0.526 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.374 2.430 0.994 1.00 0.00 C ATOM 0 HA VAL A 6 6.593 3.296 -1.259 1.00 0.00 H new ATOM 0 HB VAL A 6 4.262 1.455 -0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.024 -0.100 0.221 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.187 0.221 -1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.276 1.022 -0.364 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.139 1.670 1.739 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.386 2.800 1.159 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.667 3.255 1.083 1.00 0.00 H new ATOM 85 N ASP A 7 5.573 3.031 -3.848 1.00 0.00 N ATOM 86 CA ASP A 7 5.541 2.473 -5.232 1.00 0.00 C ATOM 87 C ASP A 7 4.222 1.725 -5.444 1.00 0.00 C ATOM 88 O ASP A 7 3.669 1.157 -4.523 1.00 0.00 O ATOM 89 CB ASP A 7 6.714 1.510 -5.410 1.00 0.00 C ATOM 90 CG ASP A 7 6.780 1.041 -6.864 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.168 1.685 -7.701 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.442 0.048 -7.117 1.00 0.00 O ATOM 0 H ASP A 7 5.600 4.049 -3.792 1.00 0.00 H new ATOM 0 HA ASP A 7 5.619 3.280 -5.960 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.646 2.003 -5.134 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.598 0.653 -4.746 1.00 0.00 H new ATOM 97 N CYS A 8 3.701 1.731 -6.643 1.00 0.00 N ATOM 98 CA CYS A 8 2.406 1.029 -6.887 1.00 0.00 C ATOM 99 C CYS A 8 2.230 0.745 -8.382 1.00 0.00 C ATOM 100 O CYS A 8 1.131 0.539 -8.858 1.00 0.00 O ATOM 101 CB CYS A 8 1.274 1.931 -6.388 1.00 0.00 C ATOM 102 SG CYS A 8 -0.311 1.075 -6.447 1.00 0.00 S ATOM 0 H CYS A 8 4.112 2.187 -7.458 1.00 0.00 H new ATOM 0 HA CYS A 8 2.392 0.077 -6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.481 2.249 -5.366 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.227 2.833 -6.999 1.00 0.00 H new ATOM 107 N SER A 9 3.301 0.736 -9.129 1.00 0.00 N ATOM 108 CA SER A 9 3.185 0.469 -10.591 1.00 0.00 C ATOM 109 C SER A 9 3.323 -1.032 -10.863 1.00 0.00 C ATOM 110 O SER A 9 3.197 -1.482 -11.985 1.00 0.00 O ATOM 111 CB SER A 9 4.289 1.222 -11.333 1.00 0.00 C ATOM 112 OG SER A 9 4.591 0.540 -12.544 1.00 0.00 O ATOM 0 H SER A 9 4.249 0.902 -8.791 1.00 0.00 H new ATOM 0 HA SER A 9 2.209 0.807 -10.939 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.969 2.242 -11.547 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.180 1.291 -10.709 1.00 0.00 H new ATOM 0 HG SER A 9 3.889 -0.117 -12.733 1.00 0.00 H new ATOM 118 N GLU A 10 3.591 -1.812 -9.851 1.00 0.00 N ATOM 119 CA GLU A 10 3.745 -3.279 -10.066 1.00 0.00 C ATOM 120 C GLU A 10 2.544 -4.024 -9.473 1.00 0.00 C ATOM 121 O GLU A 10 2.672 -5.116 -8.958 1.00 0.00 O ATOM 122 CB GLU A 10 5.030 -3.754 -9.383 1.00 0.00 C ATOM 123 CG GLU A 10 6.243 -3.191 -10.131 1.00 0.00 C ATOM 124 CD GLU A 10 6.661 -1.862 -9.499 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.101 -1.514 -8.473 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.535 -1.215 -10.053 1.00 0.00 O ATOM 0 H GLU A 10 3.710 -1.498 -8.888 1.00 0.00 H new ATOM 0 HA GLU A 10 3.797 -3.484 -11.135 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.045 -3.425 -8.344 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.068 -4.843 -9.373 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.069 -3.901 -10.091 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.999 -3.045 -11.183 1.00 0.00 H new ATOM 133 N TYR A 11 1.379 -3.438 -9.538 1.00 0.00 N ATOM 134 CA TYR A 11 0.179 -4.091 -8.981 1.00 0.00 C ATOM 135 C TYR A 11 -0.957 -3.991 -10.016 1.00 0.00 C ATOM 136 O TYR A 11 -0.892 -3.189 -10.925 1.00 0.00 O ATOM 137 CB TYR A 11 -0.169 -3.372 -7.682 1.00 0.00 C ATOM 138 CG TYR A 11 0.950 -3.634 -6.693 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.086 -2.808 -6.672 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.858 -4.714 -5.809 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.121 -3.062 -5.767 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.898 -4.968 -4.908 1.00 0.00 C ATOM 143 CZ TYR A 11 3.029 -4.144 -4.887 1.00 0.00 C ATOM 144 OH TYR A 11 4.052 -4.397 -3.995 1.00 0.00 O ATOM 0 H TYR A 11 1.214 -2.524 -9.960 1.00 0.00 H new ATOM 0 HA TYR A 11 0.343 -5.147 -8.768 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.282 -2.302 -7.856 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.119 -3.733 -7.288 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.160 -1.975 -7.356 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.014 -5.351 -5.822 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.991 -2.423 -5.748 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.828 -5.803 -4.226 1.00 0.00 H new ATOM 0 HH TYR A 11 3.770 -5.090 -3.362 1.00 0.00 H new ATOM 154 N PRO A 12 -1.934 -4.849 -9.875 1.00 0.00 N ATOM 155 CA PRO A 12 -1.996 -5.812 -8.766 1.00 0.00 C ATOM 156 C PRO A 12 -0.983 -6.949 -8.936 1.00 0.00 C ATOM 157 O PRO A 12 -0.508 -7.229 -10.020 1.00 0.00 O ATOM 158 CB PRO A 12 -3.423 -6.364 -8.841 1.00 0.00 C ATOM 159 CG PRO A 12 -3.890 -6.139 -10.299 1.00 0.00 C ATOM 160 CD PRO A 12 -3.052 -4.966 -10.837 1.00 0.00 C ATOM 0 HA PRO A 12 -1.757 -5.345 -7.811 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.446 -7.423 -8.583 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.078 -5.850 -8.138 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.738 -7.035 -10.900 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.954 -5.907 -10.336 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.690 -5.164 -11.846 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.636 -4.047 -10.883 1.00 0.00 H new ATOM 168 N LYS A 13 -0.666 -7.606 -7.855 1.00 0.00 N ATOM 169 CA LYS A 13 0.299 -8.737 -7.902 1.00 0.00 C ATOM 170 C LYS A 13 -0.422 -10.015 -7.465 1.00 0.00 C ATOM 171 O LYS A 13 -1.287 -9.970 -6.613 1.00 0.00 O ATOM 172 CB LYS A 13 1.454 -8.447 -6.943 1.00 0.00 C ATOM 173 CG LYS A 13 2.776 -8.465 -7.712 1.00 0.00 C ATOM 174 CD LYS A 13 3.932 -8.664 -6.732 1.00 0.00 C ATOM 175 CE LYS A 13 5.054 -9.445 -7.418 1.00 0.00 C ATOM 176 NZ LYS A 13 6.344 -9.173 -6.724 1.00 0.00 N ATOM 0 H LYS A 13 -1.041 -7.403 -6.928 1.00 0.00 H new ATOM 0 HA LYS A 13 0.689 -8.860 -8.912 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.311 -7.476 -6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.475 -9.191 -6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.769 -9.267 -8.450 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.904 -7.530 -8.258 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.303 -7.698 -6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.586 -9.203 -5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.835 -10.513 -7.396 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.125 -9.156 -8.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.107 -9.704 -7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.554 -8.155 -6.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.273 -9.470 -5.730 1.00 0.00 H new ATOM 190 N PRO A 14 -0.058 -11.118 -8.068 1.00 0.00 N ATOM 191 CA PRO A 14 -0.674 -12.427 -7.766 1.00 0.00 C ATOM 192 C PRO A 14 -0.120 -13.019 -6.468 1.00 0.00 C ATOM 193 O PRO A 14 -0.301 -14.187 -6.182 1.00 0.00 O ATOM 194 CB PRO A 14 -0.286 -13.288 -8.968 1.00 0.00 C ATOM 195 CG PRO A 14 0.969 -12.629 -9.586 1.00 0.00 C ATOM 196 CD PRO A 14 0.982 -11.166 -9.119 1.00 0.00 C ATOM 0 HA PRO A 14 -1.752 -12.360 -7.617 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.076 -14.313 -8.661 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.099 -13.333 -9.693 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.874 -13.145 -9.264 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.939 -12.687 -10.674 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.958 -10.880 -8.728 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.754 -10.483 -9.938 1.00 0.00 H new ATOM 204 N ALA A 15 0.548 -12.229 -5.681 1.00 0.00 N ATOM 205 CA ALA A 15 1.106 -12.756 -4.401 1.00 0.00 C ATOM 206 C ALA A 15 2.121 -11.767 -3.822 1.00 0.00 C ATOM 207 O ALA A 15 2.979 -11.260 -4.519 1.00 0.00 O ATOM 208 CB ALA A 15 1.795 -14.097 -4.664 1.00 0.00 C ATOM 0 H ALA A 15 0.734 -11.243 -5.864 1.00 0.00 H new ATOM 0 HA ALA A 15 0.294 -12.891 -3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.204 -14.485 -3.731 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.071 -14.806 -5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.602 -13.957 -5.383 1.00 0.00 H new ATOM 214 N CYS A 16 2.040 -11.496 -2.545 1.00 0.00 N ATOM 215 CA CYS A 16 3.010 -10.550 -1.922 1.00 0.00 C ATOM 216 C CYS A 16 3.920 -11.311 -0.964 1.00 0.00 C ATOM 217 O CYS A 16 3.571 -12.357 -0.455 1.00 0.00 O ATOM 218 CB CYS A 16 2.279 -9.478 -1.110 1.00 0.00 C ATOM 219 SG CYS A 16 3.511 -8.401 -0.338 1.00 0.00 S ATOM 0 H CYS A 16 1.346 -11.888 -1.909 1.00 0.00 H new ATOM 0 HA CYS A 16 3.584 -10.082 -2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.620 -8.897 -1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.652 -9.942 -0.349 1.00 0.00 H new ATOM 224 N THR A 17 5.070 -10.772 -0.684 1.00 0.00 N ATOM 225 CA THR A 17 5.981 -11.444 0.276 1.00 0.00 C ATOM 226 C THR A 17 5.233 -11.561 1.603 1.00 0.00 C ATOM 227 O THR A 17 4.025 -11.431 1.647 1.00 0.00 O ATOM 228 CB THR A 17 7.247 -10.600 0.460 1.00 0.00 C ATOM 229 OG1 THR A 17 6.885 -9.234 0.609 1.00 0.00 O ATOM 230 CG2 THR A 17 8.151 -10.759 -0.761 1.00 0.00 C ATOM 0 H THR A 17 5.417 -9.897 -1.077 1.00 0.00 H new ATOM 0 HA THR A 17 6.276 -12.429 -0.087 1.00 0.00 H new ATOM 0 HB THR A 17 7.781 -10.935 1.349 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.522 -8.672 0.120 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.051 -10.158 -0.628 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.428 -11.807 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.620 -10.425 -1.653 1.00 0.00 H new ATOM 238 N LEU A 18 5.912 -11.794 2.687 1.00 0.00 N ATOM 239 CA LEU A 18 5.190 -11.898 3.980 1.00 0.00 C ATOM 240 C LEU A 18 5.706 -10.840 4.952 1.00 0.00 C ATOM 241 O LEU A 18 5.072 -10.545 5.946 1.00 0.00 O ATOM 242 CB LEU A 18 5.389 -13.290 4.577 1.00 0.00 C ATOM 243 CG LEU A 18 5.462 -14.326 3.453 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.916 -14.741 3.233 1.00 0.00 C ATOM 245 CD2 LEU A 18 4.634 -15.554 3.842 1.00 0.00 C ATOM 0 H LEU A 18 6.924 -11.916 2.735 1.00 0.00 H new ATOM 0 HA LEU A 18 4.127 -11.733 3.806 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.304 -13.315 5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.567 -13.528 5.252 1.00 0.00 H new ATOM 0 HG LEU A 18 5.067 -13.894 2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.967 -15.479 2.432 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.506 -13.867 2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.314 -15.174 4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.684 -16.294 3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.031 -15.985 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.597 -15.259 3.999 1.00 0.00 H new ATOM 257 N GLU A 19 6.841 -10.256 4.678 1.00 0.00 N ATOM 258 CA GLU A 19 7.364 -9.215 5.590 1.00 0.00 C ATOM 259 C GLU A 19 6.221 -8.262 5.917 1.00 0.00 C ATOM 260 O GLU A 19 5.493 -7.815 5.053 1.00 0.00 O ATOM 261 CB GLU A 19 8.533 -8.471 4.931 1.00 0.00 C ATOM 262 CG GLU A 19 8.043 -7.592 3.777 1.00 0.00 C ATOM 263 CD GLU A 19 8.717 -8.032 2.477 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.930 -9.223 2.318 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.008 -7.173 1.664 1.00 0.00 O ATOM 0 H GLU A 19 7.422 -10.458 3.864 1.00 0.00 H new ATOM 0 HA GLU A 19 7.742 -9.664 6.508 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.041 -7.854 5.673 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.264 -9.190 4.560 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.960 -7.670 3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.271 -6.546 3.981 1.00 0.00 H new ATOM 272 N TYR A 20 6.025 -7.988 7.165 1.00 0.00 N ATOM 273 CA TYR A 20 4.890 -7.106 7.554 1.00 0.00 C ATOM 274 C TYR A 20 5.311 -5.642 7.563 1.00 0.00 C ATOM 275 O TYR A 20 6.300 -5.253 8.151 1.00 0.00 O ATOM 276 CB TYR A 20 4.368 -7.500 8.932 1.00 0.00 C ATOM 277 CG TYR A 20 3.028 -6.841 9.183 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.032 -6.847 8.192 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.780 -6.224 10.417 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.795 -6.239 8.439 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.542 -5.617 10.661 1.00 0.00 C ATOM 282 CZ TYR A 20 0.551 -5.623 9.673 1.00 0.00 C ATOM 283 OH TYR A 20 -0.668 -5.024 9.915 1.00 0.00 O ATOM 0 H TYR A 20 6.596 -8.332 7.937 1.00 0.00 H new ATOM 0 HA TYR A 20 4.097 -7.232 6.816 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.268 -8.583 8.997 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.081 -7.199 9.700 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.220 -7.321 7.240 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.544 -6.217 11.180 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.029 -6.245 7.678 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.352 -5.144 11.613 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.767 -4.860 10.876 1.00 0.00 H new ATOM 293 N ARG A 21 4.529 -4.843 6.914 1.00 0.00 N ATOM 294 CA ARG A 21 4.787 -3.381 6.842 1.00 0.00 C ATOM 295 C ARG A 21 3.467 -2.724 6.448 1.00 0.00 C ATOM 296 O ARG A 21 3.293 -2.321 5.317 1.00 0.00 O ATOM 297 CB ARG A 21 5.854 -3.090 5.784 1.00 0.00 C ATOM 298 CG ARG A 21 7.199 -3.642 6.255 1.00 0.00 C ATOM 299 CD ARG A 21 8.295 -3.227 5.270 1.00 0.00 C ATOM 300 NE ARG A 21 9.326 -2.417 5.978 1.00 0.00 N ATOM 301 CZ ARG A 21 10.576 -2.793 5.961 1.00 0.00 C ATOM 302 NH1 ARG A 21 11.364 -2.395 5.000 1.00 0.00 N ATOM 303 NH2 ARG A 21 11.037 -3.566 6.906 1.00 0.00 N ATOM 0 H ARG A 21 3.694 -5.147 6.413 1.00 0.00 H new ATOM 0 HA ARG A 21 5.148 -2.997 7.796 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.574 -3.545 4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.929 -2.016 5.613 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.430 -3.266 7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.153 -4.729 6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.754 -4.111 4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.863 -2.650 4.453 1.00 0.00 H new ATOM 0 HE ARG A 21 9.055 -1.569 6.476 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.003 -1.790 4.262 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.341 -2.689 4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.421 -3.876 7.657 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.014 -3.860 6.893 1.00 0.00 H new ATOM 317 N PRO A 22 2.567 -2.670 7.398 1.00 0.00 N ATOM 318 CA PRO A 22 1.210 -2.127 7.194 1.00 0.00 C ATOM 319 C PRO A 22 1.213 -0.651 6.864 1.00 0.00 C ATOM 320 O PRO A 22 1.804 0.140 7.555 1.00 0.00 O ATOM 321 CB PRO A 22 0.510 -2.375 8.539 1.00 0.00 C ATOM 322 CG PRO A 22 1.630 -2.584 9.578 1.00 0.00 C ATOM 323 CD PRO A 22 2.842 -3.102 8.786 1.00 0.00 C ATOM 0 HA PRO A 22 0.714 -2.602 6.348 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.120 -1.528 8.811 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.138 -3.250 8.485 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.867 -1.652 10.091 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.327 -3.300 10.342 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.774 -2.679 9.159 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.933 -4.186 8.857 1.00 0.00 H new ATOM 331 N LEU A 23 0.532 -0.260 5.825 1.00 0.00 N ATOM 332 CA LEU A 23 0.487 1.182 5.514 1.00 0.00 C ATOM 333 C LEU A 23 -0.962 1.644 5.606 1.00 0.00 C ATOM 334 O LEU A 23 -1.866 0.991 5.118 1.00 0.00 O ATOM 335 CB LEU A 23 1.031 1.434 4.114 1.00 0.00 C ATOM 336 CG LEU A 23 2.288 0.597 3.911 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.147 -0.198 2.629 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.507 1.505 3.802 1.00 0.00 C ATOM 0 H LEU A 23 0.015 -0.869 5.191 1.00 0.00 H new ATOM 0 HA LEU A 23 1.102 1.737 6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.281 1.174 3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.258 2.492 3.983 1.00 0.00 H new ATOM 0 HG LEU A 23 2.416 -0.074 4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.042 -0.801 2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.277 -0.851 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.020 0.485 1.789 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.401 0.898 3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.384 2.179 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.609 2.089 4.717 1.00 0.00 H new ATOM 350 N CYS A 24 -1.191 2.764 6.223 1.00 0.00 N ATOM 351 CA CYS A 24 -2.583 3.272 6.331 1.00 0.00 C ATOM 352 C CYS A 24 -2.928 3.870 4.984 1.00 0.00 C ATOM 353 O CYS A 24 -2.150 4.605 4.418 1.00 0.00 O ATOM 354 CB CYS A 24 -2.656 4.374 7.386 1.00 0.00 C ATOM 355 SG CYS A 24 -4.239 5.246 7.253 1.00 0.00 S ATOM 0 H CYS A 24 -0.477 3.349 6.657 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.267 2.471 6.612 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.549 3.944 8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.832 5.075 7.251 1.00 0.00 H new ATOM 360 N GLY A 25 -4.064 3.573 4.444 1.00 0.00 N ATOM 361 CA GLY A 25 -4.367 4.154 3.122 1.00 0.00 C ATOM 362 C GLY A 25 -4.842 5.597 3.303 1.00 0.00 C ATOM 363 O GLY A 25 -4.652 6.196 4.343 1.00 0.00 O ATOM 0 H GLY A 25 -4.780 2.969 4.847 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.481 4.127 2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.136 3.566 2.621 1.00 0.00 H new ATOM 367 N SER A 26 -5.475 6.155 2.309 1.00 0.00 N ATOM 368 CA SER A 26 -5.979 7.550 2.438 1.00 0.00 C ATOM 369 C SER A 26 -7.358 7.504 3.095 1.00 0.00 C ATOM 370 O SER A 26 -7.726 8.374 3.858 1.00 0.00 O ATOM 371 CB SER A 26 -6.087 8.170 1.052 1.00 0.00 C ATOM 372 OG SER A 26 -6.293 7.135 0.106 1.00 0.00 O ATOM 0 H SER A 26 -5.665 5.705 1.413 1.00 0.00 H new ATOM 0 HA SER A 26 -5.300 8.149 3.045 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.912 8.881 1.020 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.179 8.724 0.814 1.00 0.00 H new ATOM 0 HG SER A 26 -5.441 6.688 -0.080 1.00 0.00 H new ATOM 378 N ASP A 27 -8.114 6.476 2.814 1.00 0.00 N ATOM 379 CA ASP A 27 -9.463 6.349 3.436 1.00 0.00 C ATOM 380 C ASP A 27 -9.304 6.366 4.958 1.00 0.00 C ATOM 381 O ASP A 27 -10.251 6.597 5.683 1.00 0.00 O ATOM 382 CB ASP A 27 -10.122 5.035 3.000 1.00 0.00 C ATOM 383 CG ASP A 27 -9.053 3.958 2.808 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.011 4.070 3.432 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.294 3.041 2.042 1.00 0.00 O ATOM 0 H ASP A 27 -7.855 5.719 2.181 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.094 7.178 3.117 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.845 4.714 3.750 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.672 5.184 2.071 1.00 0.00 H new ATOM 390 N ASN A 28 -8.099 6.130 5.430 1.00 0.00 N ATOM 391 CA ASN A 28 -7.810 6.136 6.900 1.00 0.00 C ATOM 392 C ASN A 28 -7.852 4.716 7.465 1.00 0.00 C ATOM 393 O ASN A 28 -8.017 4.520 8.653 1.00 0.00 O ATOM 394 CB ASN A 28 -8.816 7.017 7.648 1.00 0.00 C ATOM 395 CG ASN A 28 -8.278 7.338 9.042 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.083 7.350 9.258 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.118 7.601 10.005 1.00 0.00 N ATOM 0 H ASN A 28 -7.289 5.930 4.844 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.809 6.544 7.041 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.991 7.939 7.093 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.775 6.505 7.726 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.771 7.817 10.940 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.122 7.591 9.823 1.00 0.00 H new ATOM 404 N LYS A 29 -7.677 3.723 6.640 1.00 0.00 N ATOM 405 CA LYS A 29 -7.682 2.328 7.164 1.00 0.00 C ATOM 406 C LYS A 29 -6.262 1.781 7.142 1.00 0.00 C ATOM 407 O LYS A 29 -5.294 2.519 7.125 1.00 0.00 O ATOM 408 CB LYS A 29 -8.579 1.420 6.317 1.00 0.00 C ATOM 409 CG LYS A 29 -9.649 2.255 5.626 1.00 0.00 C ATOM 410 CD LYS A 29 -10.776 1.341 5.139 1.00 0.00 C ATOM 411 CE LYS A 29 -10.250 0.436 4.023 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.806 -0.864 4.602 1.00 0.00 N ATOM 0 H LYS A 29 -7.532 3.814 5.634 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.071 2.346 8.182 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.981 0.892 5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.046 0.663 6.948 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.044 3.001 6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.216 2.796 4.785 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.152 0.737 5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.612 1.938 4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.029 0.268 3.280 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.419 0.920 3.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.830 -1.063 4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.845 -0.813 5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.432 -1.624 4.269 1.00 0.00 H new ATOM 426 N THR A 30 -6.130 0.490 7.147 1.00 0.00 N ATOM 427 CA THR A 30 -4.771 -0.117 7.137 1.00 0.00 C ATOM 428 C THR A 30 -4.678 -1.172 6.039 1.00 0.00 C ATOM 429 O THR A 30 -5.668 -1.724 5.601 1.00 0.00 O ATOM 430 CB THR A 30 -4.510 -0.794 8.488 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.367 0.194 9.496 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.231 -1.635 8.406 1.00 0.00 C ATOM 0 H THR A 30 -6.903 -0.175 7.158 1.00 0.00 H new ATOM 0 HA THR A 30 -4.035 0.666 6.956 1.00 0.00 H new ATOM 0 HB THR A 30 -5.351 -1.442 8.734 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.674 -0.167 10.354 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.049 -2.115 9.368 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.346 -2.398 7.636 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.388 -0.991 8.156 1.00 0.00 H new ATOM 440 N TYR A 31 -3.486 -1.484 5.622 1.00 0.00 N ATOM 441 CA TYR A 31 -3.303 -2.530 4.589 1.00 0.00 C ATOM 442 C TYR A 31 -2.191 -3.454 5.088 1.00 0.00 C ATOM 443 O TYR A 31 -1.192 -2.988 5.605 1.00 0.00 O ATOM 444 CB TYR A 31 -2.938 -1.895 3.241 1.00 0.00 C ATOM 445 CG TYR A 31 -4.135 -1.973 2.324 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.626 -3.216 1.919 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.759 -0.799 1.884 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.739 -3.291 1.072 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.873 -0.872 1.038 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.362 -2.119 0.631 1.00 0.00 C ATOM 451 OH TYR A 31 -7.459 -2.192 -0.203 1.00 0.00 O ATOM 0 H TYR A 31 -2.624 -1.054 5.957 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.222 -3.094 4.431 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.638 -0.857 3.382 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.089 -2.414 2.797 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.146 -4.122 2.260 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.381 0.163 2.197 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.116 -4.254 0.760 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.355 0.034 0.700 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.848 -1.299 -0.311 1.00 0.00 H new ATOM 461 N GLY A 32 -2.376 -4.753 4.986 1.00 0.00 N ATOM 462 CA GLY A 32 -1.352 -5.705 5.508 1.00 0.00 C ATOM 463 C GLY A 32 0.042 -5.155 5.264 1.00 0.00 C ATOM 464 O GLY A 32 0.859 -5.083 6.157 1.00 0.00 O ATOM 0 H GLY A 32 -3.195 -5.190 4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.506 -5.868 6.575 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.461 -6.673 5.019 1.00 0.00 H new ATOM 468 N ASN A 33 0.326 -4.748 4.066 1.00 0.00 N ATOM 469 CA ASN A 33 1.672 -4.192 3.810 1.00 0.00 C ATOM 470 C ASN A 33 1.685 -3.417 2.498 1.00 0.00 C ATOM 471 O ASN A 33 0.673 -2.919 2.048 1.00 0.00 O ATOM 472 CB ASN A 33 2.719 -5.313 3.807 1.00 0.00 C ATOM 473 CG ASN A 33 2.419 -6.332 2.710 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.624 -6.083 1.824 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.033 -7.486 2.738 1.00 0.00 N ATOM 0 H ASN A 33 -0.305 -4.775 3.265 1.00 0.00 H new ATOM 0 HA ASN A 33 1.926 -3.498 4.611 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.712 -4.889 3.654 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.730 -5.809 4.777 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.846 -8.181 2.015 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.699 -7.691 3.483 1.00 0.00 H new ATOM 482 N LYS A 34 2.834 -3.258 1.912 1.00 0.00 N ATOM 483 CA LYS A 34 2.928 -2.458 0.666 1.00 0.00 C ATOM 484 C LYS A 34 2.147 -3.093 -0.488 1.00 0.00 C ATOM 485 O LYS A 34 1.522 -2.400 -1.264 1.00 0.00 O ATOM 486 CB LYS A 34 4.399 -2.309 0.279 1.00 0.00 C ATOM 487 CG LYS A 34 5.128 -3.642 0.489 1.00 0.00 C ATOM 488 CD LYS A 34 6.259 -3.768 -0.535 1.00 0.00 C ATOM 489 CE LYS A 34 6.271 -5.183 -1.114 1.00 0.00 C ATOM 490 NZ LYS A 34 7.644 -5.510 -1.596 1.00 0.00 N ATOM 0 H LYS A 34 3.716 -3.649 2.244 1.00 0.00 H new ATOM 0 HA LYS A 34 2.484 -1.481 0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.481 -1.999 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.866 -1.530 0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.531 -3.694 1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.430 -4.472 0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.123 -3.039 -1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.217 -3.549 -0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.960 -5.901 -0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.558 -5.258 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.654 -6.472 -1.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.924 -4.831 -2.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.313 -5.455 -0.802 1.00 0.00 H new ATOM 504 N CYS A 35 2.181 -4.384 -0.634 1.00 0.00 N ATOM 505 CA CYS A 35 1.449 -5.004 -1.761 1.00 0.00 C ATOM 506 C CYS A 35 -0.052 -4.791 -1.602 1.00 0.00 C ATOM 507 O CYS A 35 -0.700 -4.259 -2.472 1.00 0.00 O ATOM 508 CB CYS A 35 1.747 -6.493 -1.797 1.00 0.00 C ATOM 509 SG CYS A 35 3.507 -6.764 -1.506 1.00 0.00 S ATOM 0 H CYS A 35 2.681 -5.031 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 35 1.774 -4.538 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.159 -7.010 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.459 -6.909 -2.763 1.00 0.00 H new ATOM 514 N ASN A 36 -0.618 -5.218 -0.509 1.00 0.00 N ATOM 515 CA ASN A 36 -2.086 -5.042 -0.330 1.00 0.00 C ATOM 516 C ASN A 36 -2.446 -3.547 -0.349 1.00 0.00 C ATOM 517 O ASN A 36 -3.510 -3.167 -0.795 1.00 0.00 O ATOM 518 CB ASN A 36 -2.531 -5.670 0.990 1.00 0.00 C ATOM 519 CG ASN A 36 -2.331 -7.180 0.909 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.261 -7.918 0.649 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.149 -7.674 1.125 1.00 0.00 N ATOM 0 H ASN A 36 -0.133 -5.677 0.262 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.603 -5.539 -1.151 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.954 -5.257 1.818 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.578 -5.438 1.184 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.001 -8.682 1.076 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.369 -7.054 1.343 1.00 0.00 H new ATOM 528 N PHE A 37 -1.572 -2.691 0.124 1.00 0.00 N ATOM 529 CA PHE A 37 -1.881 -1.226 0.118 1.00 0.00 C ATOM 530 C PHE A 37 -2.055 -0.749 -1.317 1.00 0.00 C ATOM 531 O PHE A 37 -3.077 -0.223 -1.710 1.00 0.00 O ATOM 532 CB PHE A 37 -0.714 -0.436 0.735 1.00 0.00 C ATOM 533 CG PHE A 37 -0.882 1.035 0.446 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.125 1.648 0.594 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.211 1.768 -0.015 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.279 3.007 0.274 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.066 3.122 -0.327 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.181 3.740 -0.188 1.00 0.00 C ATOM 0 H PHE A 37 -0.663 -2.942 0.512 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.792 -1.064 0.694 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.679 -0.603 1.812 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.233 -0.790 0.327 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.969 1.079 0.954 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.172 1.288 -0.131 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.242 3.484 0.384 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.916 3.691 -0.675 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.296 4.784 -0.438 1.00 0.00 H new ATOM 548 N CYS A 38 -1.026 -0.910 -2.072 1.00 0.00 N ATOM 549 CA CYS A 38 -1.030 -0.462 -3.489 1.00 0.00 C ATOM 550 C CYS A 38 -2.183 -1.118 -4.241 1.00 0.00 C ATOM 551 O CYS A 38 -2.930 -0.457 -4.914 1.00 0.00 O ATOM 552 CB CYS A 38 0.304 -0.826 -4.148 1.00 0.00 C ATOM 553 SG CYS A 38 0.128 -0.825 -5.951 1.00 0.00 S ATOM 0 H CYS A 38 -0.155 -1.344 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.161 0.620 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.073 -0.113 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.631 -1.808 -3.807 1.00 0.00 H new ATOM 558 N ASN A 39 -2.338 -2.410 -4.143 1.00 0.00 N ATOM 559 CA ASN A 39 -3.453 -3.071 -4.865 1.00 0.00 C ATOM 560 C ASN A 39 -4.689 -2.188 -4.737 1.00 0.00 C ATOM 561 O ASN A 39 -5.514 -2.109 -5.620 1.00 0.00 O ATOM 562 CB ASN A 39 -3.710 -4.433 -4.230 1.00 0.00 C ATOM 563 CG ASN A 39 -3.007 -5.517 -5.038 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.174 -5.605 -6.238 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.220 -6.351 -4.425 1.00 0.00 N ATOM 0 H ASN A 39 -1.742 -3.031 -3.596 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.210 -3.211 -5.918 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.348 -4.440 -3.202 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.781 -4.631 -4.192 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.741 -7.081 -4.952 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.082 -6.275 -3.417 1.00 0.00 H new ATOM 572 N ALA A 40 -4.785 -1.482 -3.648 1.00 0.00 N ATOM 573 CA ALA A 40 -5.922 -0.555 -3.451 1.00 0.00 C ATOM 574 C ALA A 40 -5.679 0.678 -4.322 1.00 0.00 C ATOM 575 O ALA A 40 -6.532 1.105 -5.072 1.00 0.00 O ATOM 576 CB ALA A 40 -5.979 -0.158 -1.972 1.00 0.00 C ATOM 0 H ALA A 40 -4.115 -1.510 -2.879 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.867 -1.021 -3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.812 0.526 -1.811 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.118 -1.050 -1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.047 0.333 -1.691 1.00 0.00 H new ATOM 582 N VAL A 41 -4.503 1.237 -4.232 1.00 0.00 N ATOM 583 CA VAL A 41 -4.160 2.429 -5.057 1.00 0.00 C ATOM 584 C VAL A 41 -4.264 2.078 -6.547 1.00 0.00 C ATOM 585 O VAL A 41 -5.054 2.637 -7.274 1.00 0.00 O ATOM 586 CB VAL A 41 -2.722 2.841 -4.743 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.315 4.033 -5.616 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.615 3.217 -3.264 1.00 0.00 C ATOM 0 H VAL A 41 -3.758 0.915 -3.615 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.849 3.243 -4.830 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.053 2.007 -4.955 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.289 4.319 -5.385 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.386 3.755 -6.668 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.980 4.874 -5.417 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.590 3.511 -3.037 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.287 4.048 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.891 2.360 -2.650 1.00 0.00 H new ATOM 598 N VAL A 42 -3.447 1.175 -7.008 1.00 0.00 N ATOM 599 CA VAL A 42 -3.456 0.792 -8.437 1.00 0.00 C ATOM 600 C VAL A 42 -4.850 0.327 -8.895 1.00 0.00 C ATOM 601 O VAL A 42 -5.181 0.450 -10.059 1.00 0.00 O ATOM 602 CB VAL A 42 -2.419 -0.316 -8.638 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.734 -1.516 -7.745 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.408 -0.741 -10.097 1.00 0.00 C ATOM 0 H VAL A 42 -2.761 0.679 -6.439 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.204 1.661 -9.045 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.436 0.066 -8.364 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.986 -2.293 -7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.721 -1.206 -6.700 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.721 -1.906 -7.995 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.670 -1.530 -10.241 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.394 -1.112 -10.375 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.152 0.114 -10.723 1.00 0.00 H new ATOM 614 N GLU A 43 -5.687 -0.184 -8.024 1.00 0.00 N ATOM 615 CA GLU A 43 -7.038 -0.604 -8.494 1.00 0.00 C ATOM 616 C GLU A 43 -8.000 0.568 -8.330 1.00 0.00 C ATOM 617 O GLU A 43 -9.081 0.588 -8.887 1.00 0.00 O ATOM 618 CB GLU A 43 -7.544 -1.798 -7.682 1.00 0.00 C ATOM 619 CG GLU A 43 -8.280 -2.763 -8.607 1.00 0.00 C ATOM 620 CD GLU A 43 -9.534 -3.288 -7.907 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.485 -3.469 -6.701 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.523 -3.500 -8.588 1.00 0.00 O ATOM 0 H GLU A 43 -5.497 -0.325 -7.032 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.977 -0.900 -9.541 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.708 -2.305 -7.200 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.210 -1.457 -6.889 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.553 -2.258 -9.534 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.627 -3.593 -8.877 1.00 0.00 H new ATOM 629 N SER A 44 -7.617 1.544 -7.556 1.00 0.00 N ATOM 630 CA SER A 44 -8.504 2.716 -7.338 1.00 0.00 C ATOM 631 C SER A 44 -8.076 3.877 -8.245 1.00 0.00 C ATOM 632 O SER A 44 -8.372 5.022 -7.972 1.00 0.00 O ATOM 633 CB SER A 44 -8.410 3.153 -5.876 1.00 0.00 C ATOM 634 OG SER A 44 -8.956 4.457 -5.737 1.00 0.00 O ATOM 0 H SER A 44 -6.724 1.579 -7.064 1.00 0.00 H new ATOM 0 HA SER A 44 -9.530 2.438 -7.577 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.949 2.451 -5.240 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.370 3.145 -5.549 1.00 0.00 H new ATOM 0 HG SER A 44 -9.411 4.711 -6.567 1.00 0.00 H new ATOM 640 N ASN A 45 -7.379 3.591 -9.316 1.00 0.00 N ATOM 641 CA ASN A 45 -6.932 4.676 -10.236 1.00 0.00 C ATOM 642 C ASN A 45 -5.936 5.592 -9.518 1.00 0.00 C ATOM 643 O ASN A 45 -5.540 6.623 -10.027 1.00 0.00 O ATOM 644 CB ASN A 45 -8.145 5.481 -10.702 1.00 0.00 C ATOM 645 CG ASN A 45 -9.000 4.625 -11.638 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.500 4.054 -12.586 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.280 4.512 -11.410 1.00 0.00 N ATOM 0 H ASN A 45 -7.101 2.649 -9.592 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.440 4.235 -11.103 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.735 5.799 -9.843 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.819 6.385 -11.216 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.860 3.944 -12.028 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.700 4.991 -10.614 1.00 0.00 H new ATOM 654 N GLY A 46 -5.521 5.210 -8.345 1.00 0.00 N ATOM 655 CA GLY A 46 -4.538 6.025 -7.577 1.00 0.00 C ATOM 656 C GLY A 46 -5.227 7.218 -6.918 1.00 0.00 C ATOM 657 O GLY A 46 -4.581 8.100 -6.389 1.00 0.00 O ATOM 0 H GLY A 46 -5.825 4.356 -7.878 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.061 5.407 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.749 6.376 -8.243 1.00 0.00 H new ATOM 661 N THR A 47 -6.530 7.242 -6.909 1.00 0.00 N ATOM 662 CA THR A 47 -7.238 8.369 -6.244 1.00 0.00 C ATOM 663 C THR A 47 -7.233 8.113 -4.737 1.00 0.00 C ATOM 664 O THR A 47 -7.680 8.924 -3.951 1.00 0.00 O ATOM 665 CB THR A 47 -8.681 8.438 -6.746 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.397 7.303 -6.278 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.687 8.454 -8.274 1.00 0.00 C ATOM 0 H THR A 47 -7.132 6.535 -7.331 1.00 0.00 H new ATOM 0 HA THR A 47 -6.740 9.312 -6.470 1.00 0.00 H new ATOM 0 HB THR A 47 -9.156 9.346 -6.373 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.787 6.539 -6.204 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.715 8.503 -8.633 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.136 9.324 -8.631 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.215 7.546 -8.649 1.00 0.00 H new ATOM 675 N LEU A 48 -6.721 6.979 -4.336 1.00 0.00 N ATOM 676 CA LEU A 48 -6.664 6.629 -2.907 1.00 0.00 C ATOM 677 C LEU A 48 -5.476 7.341 -2.262 1.00 0.00 C ATOM 678 O LEU A 48 -5.612 8.399 -1.682 1.00 0.00 O ATOM 679 CB LEU A 48 -6.501 5.103 -2.829 1.00 0.00 C ATOM 680 CG LEU A 48 -5.917 4.664 -1.487 1.00 0.00 C ATOM 681 CD1 LEU A 48 -7.048 4.427 -0.503 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.132 3.367 -1.689 1.00 0.00 C ATOM 0 H LEU A 48 -6.334 6.272 -4.962 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.565 6.937 -2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.470 4.626 -2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.852 4.765 -3.636 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.255 5.437 -1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.636 4.113 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.614 5.349 -0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.707 3.648 -0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.711 3.045 -0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.799 2.594 -2.071 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.326 3.537 -2.403 1.00 0.00 H new ATOM 694 N THR A 49 -4.324 6.746 -2.332 1.00 0.00 N ATOM 695 CA THR A 49 -3.117 7.329 -1.704 1.00 0.00 C ATOM 696 C THR A 49 -3.160 6.997 -0.220 1.00 0.00 C ATOM 697 O THR A 49 -4.140 6.503 0.281 1.00 0.00 O ATOM 698 CB THR A 49 -3.073 8.842 -1.895 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.746 9.480 -0.819 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.729 9.225 -3.218 1.00 0.00 C ATOM 0 H THR A 49 -4.167 5.859 -2.810 1.00 0.00 H new ATOM 0 HA THR A 49 -2.224 6.913 -2.171 1.00 0.00 H new ATOM 0 HB THR A 49 -2.033 9.167 -1.912 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.688 9.614 -1.056 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.691 10.307 -3.343 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.197 8.746 -4.040 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.768 8.896 -3.218 1.00 0.00 H new ATOM 708 N LEU A 50 -2.101 7.214 0.483 1.00 0.00 N ATOM 709 CA LEU A 50 -2.099 6.861 1.916 1.00 0.00 C ATOM 710 C LEU A 50 -1.846 8.105 2.777 1.00 0.00 C ATOM 711 O LEU A 50 -1.655 9.192 2.271 1.00 0.00 O ATOM 712 CB LEU A 50 -1.029 5.764 2.085 1.00 0.00 C ATOM 713 CG LEU A 50 0.148 6.152 2.989 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.314 5.047 4.009 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.425 6.244 2.149 1.00 0.00 C ATOM 0 H LEU A 50 -1.235 7.621 0.130 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.063 6.480 2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.504 4.872 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.642 5.498 1.101 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.035 7.112 3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.144 5.287 4.673 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.601 4.950 4.593 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.519 4.107 3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.263 6.520 2.790 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.626 5.278 1.685 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.297 7.000 1.374 1.00 0.00 H new ATOM 727 N SER A 51 -1.838 7.952 4.079 1.00 0.00 N ATOM 728 CA SER A 51 -1.592 9.121 4.958 1.00 0.00 C ATOM 729 C SER A 51 -0.279 8.892 5.697 1.00 0.00 C ATOM 730 O SER A 51 0.492 9.804 5.922 1.00 0.00 O ATOM 731 CB SER A 51 -2.700 9.266 6.012 1.00 0.00 C ATOM 732 OG SER A 51 -3.084 10.630 6.111 1.00 0.00 O ATOM 0 H SER A 51 -1.992 7.068 4.563 1.00 0.00 H new ATOM 0 HA SER A 51 -1.565 10.020 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.559 8.654 5.738 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.347 8.905 6.978 1.00 0.00 H new ATOM 0 HG SER A 51 -3.792 10.723 6.782 1.00 0.00 H new ATOM 738 N HIS A 52 -0.031 7.674 6.094 1.00 0.00 N ATOM 739 CA HIS A 52 1.218 7.375 6.837 1.00 0.00 C ATOM 740 C HIS A 52 1.478 5.875 6.843 1.00 0.00 C ATOM 741 O HIS A 52 0.573 5.071 6.800 1.00 0.00 O ATOM 742 CB HIS A 52 1.060 7.834 8.278 1.00 0.00 C ATOM 743 CG HIS A 52 -0.028 7.019 8.929 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.173 6.343 10.123 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.320 6.725 8.548 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.962 5.683 10.412 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.903 5.885 9.489 1.00 0.00 N ATOM 0 H HIS A 52 -0.643 6.874 5.934 1.00 0.00 H new ATOM 0 HA HIS A 52 2.048 7.891 6.354 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.999 7.711 8.819 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.809 8.894 8.311 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.805 7.091 7.655 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.096 5.064 11.287 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.849 5.504 9.476 1.00 0.00 H new ATOM 755 N PHE A 53 2.714 5.503 6.922 1.00 0.00 N ATOM 756 CA PHE A 53 3.066 4.055 6.955 1.00 0.00 C ATOM 757 C PHE A 53 2.457 3.410 8.209 1.00 0.00 C ATOM 758 O PHE A 53 1.728 4.037 8.951 1.00 0.00 O ATOM 759 CB PHE A 53 4.589 3.900 6.992 1.00 0.00 C ATOM 760 CG PHE A 53 5.158 4.105 5.606 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.055 5.354 4.980 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.792 3.044 4.948 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.586 5.541 3.696 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.324 3.231 3.666 1.00 0.00 C ATOM 765 CZ PHE A 53 6.220 4.480 3.041 1.00 0.00 C ATOM 0 H PHE A 53 3.509 6.141 6.966 1.00 0.00 H new ATOM 0 HA PHE A 53 2.672 3.565 6.065 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.021 4.624 7.683 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.854 2.909 7.361 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.566 6.173 5.487 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.871 2.081 5.430 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.506 6.504 3.213 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.814 2.413 3.160 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.630 4.624 2.052 1.00 0.00 H new ATOM 775 N GLY A 54 2.754 2.161 8.446 1.00 0.00 N ATOM 776 CA GLY A 54 2.207 1.456 9.643 1.00 0.00 C ATOM 777 C GLY A 54 0.690 1.308 9.523 1.00 0.00 C ATOM 778 O GLY A 54 0.102 1.565 8.491 1.00 0.00 O ATOM 0 H GLY A 54 3.359 1.592 7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.669 0.473 9.738 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.455 2.013 10.547 1.00 0.00 H new ATOM 782 N LYS A 55 0.058 0.907 10.589 1.00 0.00 N ATOM 783 CA LYS A 55 -1.425 0.749 10.582 1.00 0.00 C ATOM 784 C LYS A 55 -2.074 2.048 11.068 1.00 0.00 C ATOM 785 O LYS A 55 -1.656 2.627 12.051 1.00 0.00 O ATOM 786 CB LYS A 55 -1.832 -0.398 11.517 1.00 0.00 C ATOM 787 CG LYS A 55 -0.648 -1.345 11.738 1.00 0.00 C ATOM 788 CD LYS A 55 -1.130 -2.608 12.452 1.00 0.00 C ATOM 789 CE LYS A 55 -1.681 -2.236 13.830 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.783 -2.781 14.888 1.00 0.00 N ATOM 0 H LYS A 55 0.509 0.679 11.475 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.757 0.524 9.569 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.169 0.004 12.472 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.671 -0.946 11.088 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.194 -1.606 10.782 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.121 -0.850 12.331 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.902 -3.101 11.861 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.308 -3.316 12.556 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.755 -1.153 13.923 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.688 -2.636 13.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.157 -2.528 15.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.734 -3.816 14.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.170 -2.379 14.776 1.00 0.00 H new ATOM 804 N CYS A 56 -3.096 2.509 10.402 1.00 0.00 N ATOM 805 CA CYS A 56 -3.764 3.764 10.846 1.00 0.00 C ATOM 806 C CYS A 56 -4.249 3.599 12.288 1.00 0.00 C ATOM 807 O CYS A 56 -3.728 4.289 13.149 1.00 0.00 O ATOM 808 CB CYS A 56 -4.961 4.057 9.938 1.00 0.00 C ATOM 809 SG CYS A 56 -4.741 5.675 9.160 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.131 2.786 12.507 1.00 0.00 O ATOM 0 H CYS A 56 -3.497 2.072 9.572 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.056 4.591 10.790 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.051 3.283 9.175 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.884 4.042 10.518 1.00 0.00 H new