USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 447 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 24 TYR OH : rot 180:sc= -0.673 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -133:sc= 0.0959 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -3.64! C(o=-3.6!,f=-6.8!) USER MOD Single : A 5 ASN : amide:sc= -1.12 K(o=-1.1,f=-10!) USER MOD Single : A 6 GLN : amide:sc= -3.45 K(o=-3.4,f=-9.3!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.206 K(o=-0.21,f=-2.8!) USER MOD Single : A 13 THR OG1 : rot -22:sc= 0.23! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0178 USER MOD Single : A 18 SER OG : rot 180:sc= 0.1 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0214 USER MOD Single : A 22 ASN : amide:sc= -0.35 X(o=-0.35,f=-0.22) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -1.4 X(o=-1.4,f=-1.8) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.013 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 143:sc= -0.13 (180deg=-0.648) USER MOD Single : A 50 ASN : amide:sc= 0.0101 X(o=0.01,f=-0.25) USER MOD Single : A 52 ASN : amide:sc= -6.31! K(o=-6.3!,f=-3.4) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -3.19 K(o=-3.2,f=-11!) USER MOD Single : A 61 ASN : amide:sc= 0.814 K(o=0.81,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.119 13.429 0.471 1.00 0.00 N ATOM 2 CA LEU A 1 3.528 12.607 -0.618 1.00 0.00 C ATOM 3 C LEU A 1 2.132 12.120 -0.244 1.00 0.00 C ATOM 4 O LEU A 1 1.951 11.433 0.762 1.00 0.00 O ATOM 5 CB LEU A 1 4.452 11.416 -0.887 1.00 0.00 C ATOM 6 CG LEU A 1 4.727 11.132 -2.365 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.186 10.761 -2.577 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.814 10.026 -2.874 1.00 0.00 C ATOM 0 H1 LEU A 1 5.068 13.747 0.190 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.515 14.257 0.648 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.188 12.859 1.338 1.00 0.00 H new ATOM 0 HA LEU A 1 3.432 13.217 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.403 11.592 -0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.013 10.526 -0.437 1.00 0.00 H new ATOM 0 HG LEU A 1 4.519 12.039 -2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.361 10.563 -3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.822 11.585 -2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.423 9.869 -1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.023 9.837 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.990 9.116 -2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.774 10.331 -2.760 1.00 0.00 H new ATOM 22 N GLU A 2 1.146 12.481 -1.059 1.00 0.00 N ATOM 23 CA GLU A 2 -0.236 12.082 -0.813 1.00 0.00 C ATOM 24 C GLU A 2 -0.533 10.726 -1.444 1.00 0.00 C ATOM 25 O GLU A 2 -1.005 10.648 -2.578 1.00 0.00 O ATOM 26 CB GLU A 2 -1.197 13.136 -1.366 1.00 0.00 C ATOM 27 CG GLU A 2 -2.662 12.803 -1.135 1.00 0.00 C ATOM 28 CD GLU A 2 -3.595 13.679 -1.949 1.00 0.00 C ATOM 29 OE1 GLU A 2 -3.592 14.909 -1.733 1.00 0.00 O ATOM 30 OE2 GLU A 2 -4.327 13.135 -2.802 1.00 0.00 O ATOM 0 H GLU A 2 1.278 13.049 -1.896 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.378 11.999 0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.974 14.097 -0.903 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.023 13.249 -2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.837 11.758 -1.389 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.894 12.917 -0.076 1.00 0.00 H new ATOM 37 N CYS A 3 -0.251 9.659 -0.702 1.00 0.00 N ATOM 38 CA CYS A 3 -0.486 8.308 -1.186 1.00 0.00 C ATOM 39 C CYS A 3 -1.955 7.926 -1.044 1.00 0.00 C ATOM 40 O CYS A 3 -2.728 8.622 -0.386 1.00 0.00 O ATOM 41 CB CYS A 3 0.379 7.312 -0.413 1.00 0.00 C ATOM 42 SG CYS A 3 2.033 7.930 0.036 1.00 0.00 S ATOM 0 H CYS A 3 0.141 9.707 0.238 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.218 8.277 -2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.147 7.025 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.494 6.409 -1.013 1.00 0.00 H new ATOM 47 N HIS A 4 -2.330 6.809 -1.658 1.00 0.00 N ATOM 48 CA HIS A 4 -3.705 6.325 -1.594 1.00 0.00 C ATOM 49 C HIS A 4 -3.813 5.134 -0.648 1.00 0.00 C ATOM 50 O HIS A 4 -3.625 3.987 -1.053 1.00 0.00 O ATOM 51 CB HIS A 4 -4.197 5.928 -2.987 1.00 0.00 C ATOM 52 CG HIS A 4 -4.171 7.053 -3.974 1.00 0.00 C ATOM 53 ND1 HIS A 4 -5.005 8.147 -3.890 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.408 7.246 -5.076 1.00 0.00 C ATOM 55 CE1 HIS A 4 -4.759 8.964 -4.898 1.00 0.00 C ATOM 56 NE2 HIS A 4 -3.795 8.442 -5.633 1.00 0.00 N ATOM 0 H HIS A 4 -1.701 6.221 -2.206 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.331 7.132 -1.214 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.580 5.112 -3.362 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.215 5.548 -2.909 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.703 8.302 -3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.640 6.584 -5.448 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.262 9.901 -5.089 1.00 0.00 H new ATOM 65 N ASN A 5 -4.115 5.414 0.617 1.00 0.00 N ATOM 66 CA ASN A 5 -4.246 4.365 1.621 1.00 0.00 C ATOM 67 C ASN A 5 -5.643 3.753 1.589 1.00 0.00 C ATOM 68 O ASN A 5 -6.350 3.738 2.598 1.00 0.00 O ATOM 69 CB ASN A 5 -3.948 4.927 3.013 1.00 0.00 C ATOM 70 CG ASN A 5 -4.928 6.011 3.418 1.00 0.00 C ATOM 71 OD1 ASN A 5 -5.399 6.783 2.583 1.00 0.00 O ATOM 72 ND2 ASN A 5 -5.240 6.075 4.708 1.00 0.00 N ATOM 0 H ASN A 5 -4.273 6.358 0.970 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.524 3.581 1.392 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.981 4.119 3.744 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.936 5.331 3.030 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.894 6.784 5.040 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.826 5.415 5.366 1.00 0.00 H new ATOM 79 N GLN A 6 -6.036 3.247 0.424 1.00 0.00 N ATOM 80 CA GLN A 6 -7.349 2.634 0.258 1.00 0.00 C ATOM 81 C GLN A 6 -7.278 1.124 0.464 1.00 0.00 C ATOM 82 O GLN A 6 -6.773 0.395 -0.389 1.00 0.00 O ATOM 83 CB GLN A 6 -7.907 2.944 -1.132 1.00 0.00 C ATOM 84 CG GLN A 6 -7.050 2.403 -2.266 1.00 0.00 C ATOM 85 CD GLN A 6 -6.653 3.475 -3.262 1.00 0.00 C ATOM 86 OE1 GLN A 6 -5.516 3.512 -3.733 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.591 4.356 -3.588 1.00 0.00 N ATOM 0 H GLN A 6 -5.463 3.250 -0.420 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.014 3.053 1.013 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.910 2.525 -1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.003 4.024 -1.243 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.151 1.947 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.596 1.615 -2.785 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.521 4.288 -3.174 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.382 5.101 -4.253 1.00 0.00 H new ATOM 96 N GLN A 7 -7.789 0.662 1.600 1.00 0.00 N ATOM 97 CA GLN A 7 -7.787 -0.757 1.918 1.00 0.00 C ATOM 98 C GLN A 7 -8.924 -1.472 1.198 1.00 0.00 C ATOM 99 O GLN A 7 -9.962 -0.875 0.911 1.00 0.00 O ATOM 100 CB GLN A 7 -7.914 -0.958 3.428 1.00 0.00 C ATOM 101 CG GLN A 7 -8.986 -0.095 4.074 1.00 0.00 C ATOM 102 CD GLN A 7 -9.444 -0.639 5.414 1.00 0.00 C ATOM 103 OE1 GLN A 7 -9.910 -1.775 5.509 1.00 0.00 O ATOM 104 NE2 GLN A 7 -9.312 0.170 6.458 1.00 0.00 N ATOM 0 H GLN A 7 -8.210 1.253 2.316 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.842 -1.184 1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.135 -2.006 3.628 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.954 -0.740 3.896 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.601 0.916 4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.842 -0.023 3.403 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.921 1.104 6.333 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.602 -0.142 7.385 1.00 0.00 H new ATOM 113 N SER A 8 -8.725 -2.752 0.908 1.00 0.00 N ATOM 114 CA SER A 8 -9.736 -3.545 0.220 1.00 0.00 C ATOM 115 C SER A 8 -10.023 -2.968 -1.164 1.00 0.00 C ATOM 116 O SER A 8 -9.244 -2.171 -1.688 1.00 0.00 O ATOM 117 CB SER A 8 -11.021 -3.598 1.050 1.00 0.00 C ATOM 118 OG SER A 8 -11.383 -4.937 1.345 1.00 0.00 O ATOM 0 H SER A 8 -7.873 -3.263 1.139 1.00 0.00 H new ATOM 0 HA SER A 8 -9.355 -4.559 0.097 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.882 -3.043 1.978 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.830 -3.111 0.505 1.00 0.00 H new ATOM 0 HG SER A 8 -12.206 -4.944 1.877 1.00 0.00 H new ATOM 124 N SER A 9 -11.142 -3.374 -1.754 1.00 0.00 N ATOM 125 CA SER A 9 -11.526 -2.897 -3.077 1.00 0.00 C ATOM 126 C SER A 9 -12.246 -1.554 -2.987 1.00 0.00 C ATOM 127 O SER A 9 -11.664 -0.507 -3.269 1.00 0.00 O ATOM 128 CB SER A 9 -12.421 -3.924 -3.774 1.00 0.00 C ATOM 129 OG SER A 9 -11.647 -4.885 -4.471 1.00 0.00 O ATOM 0 H SER A 9 -11.799 -4.033 -1.336 1.00 0.00 H new ATOM 0 HA SER A 9 -10.617 -2.761 -3.663 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.049 -4.424 -3.037 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.089 -3.416 -4.470 1.00 0.00 H new ATOM 0 HG SER A 9 -12.242 -5.531 -4.906 1.00 0.00 H new ATOM 135 N GLN A 10 -13.516 -1.592 -2.597 1.00 0.00 N ATOM 136 CA GLN A 10 -14.316 -0.379 -2.474 1.00 0.00 C ATOM 137 C GLN A 10 -13.905 0.431 -1.248 1.00 0.00 C ATOM 138 O GLN A 10 -12.955 0.080 -0.547 1.00 0.00 O ATOM 139 CB GLN A 10 -15.799 -0.735 -2.394 1.00 0.00 C ATOM 140 CG GLN A 10 -16.474 -0.810 -3.749 1.00 0.00 C ATOM 141 CD GLN A 10 -17.386 0.372 -4.014 1.00 0.00 C ATOM 142 OE1 GLN A 10 -17.400 1.343 -3.257 1.00 0.00 O ATOM 143 NE2 GLN A 10 -18.156 0.296 -5.095 1.00 0.00 N ATOM 0 H GLN A 10 -14.014 -2.450 -2.361 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.141 0.233 -3.359 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.908 -1.695 -1.888 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.311 0.008 -1.782 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.713 -0.858 -4.528 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.053 -1.732 -3.812 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -18.113 -0.528 -5.695 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -18.790 1.061 -5.324 1.00 0.00 H new ATOM 152 N ALA A 11 -14.630 1.517 -0.995 1.00 0.00 N ATOM 153 CA ALA A 11 -14.349 2.383 0.145 1.00 0.00 C ATOM 154 C ALA A 11 -13.010 3.100 -0.021 1.00 0.00 C ATOM 155 O ALA A 11 -12.079 2.885 0.754 1.00 0.00 O ATOM 156 CB ALA A 11 -14.366 1.582 1.440 1.00 0.00 C ATOM 0 H ALA A 11 -15.419 1.819 -1.567 1.00 0.00 H new ATOM 0 HA ALA A 11 -15.132 3.140 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.154 2.244 2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -15.348 1.128 1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -13.608 0.800 1.394 1.00 0.00 H new ATOM 162 N PRO A 12 -12.899 3.964 -1.043 1.00 0.00 N ATOM 163 CA PRO A 12 -11.670 4.718 -1.321 1.00 0.00 C ATOM 164 C PRO A 12 -11.136 5.444 -0.090 1.00 0.00 C ATOM 165 O PRO A 12 -11.877 5.703 0.859 1.00 0.00 O ATOM 166 CB PRO A 12 -12.117 5.720 -2.383 1.00 0.00 C ATOM 167 CG PRO A 12 -13.200 5.001 -3.097 1.00 0.00 C ATOM 168 CD PRO A 12 -13.958 4.276 -2.021 1.00 0.00 C ATOM 0 HA PRO A 12 -10.853 4.069 -1.636 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.476 6.647 -1.936 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.300 5.986 -3.054 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.846 5.694 -3.636 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.795 4.305 -3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.742 4.897 -1.587 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.439 3.374 -2.400 1.00 0.00 H new ATOM 176 N THR A 13 -9.849 5.771 -0.114 1.00 0.00 N ATOM 177 CA THR A 13 -9.217 6.470 1.000 1.00 0.00 C ATOM 178 C THR A 13 -7.924 7.147 0.554 1.00 0.00 C ATOM 179 O THR A 13 -7.224 6.649 -0.328 1.00 0.00 O ATOM 180 CB THR A 13 -8.930 5.498 2.144 1.00 0.00 C ATOM 181 OG1 THR A 13 -10.073 4.715 2.436 1.00 0.00 O ATOM 182 CG2 THR A 13 -8.507 6.186 3.423 1.00 0.00 C ATOM 0 H THR A 13 -9.223 5.564 -0.892 1.00 0.00 H new ATOM 0 HA THR A 13 -9.906 7.238 1.352 1.00 0.00 H new ATOM 0 HB THR A 13 -8.105 4.878 1.794 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.876 5.177 2.117 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.319 5.438 4.193 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.597 6.759 3.244 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.299 6.857 3.754 1.00 0.00 H new ATOM 190 N THR A 14 -7.613 8.283 1.170 1.00 0.00 N ATOM 191 CA THR A 14 -6.402 9.025 0.836 1.00 0.00 C ATOM 192 C THR A 14 -5.808 9.685 2.078 1.00 0.00 C ATOM 193 O THR A 14 -6.527 10.013 3.022 1.00 0.00 O ATOM 194 CB THR A 14 -6.703 10.086 -0.224 1.00 0.00 C ATOM 195 OG1 THR A 14 -7.558 11.088 0.299 1.00 0.00 O ATOM 196 CG2 THR A 14 -7.362 9.524 -1.465 1.00 0.00 C ATOM 0 H THR A 14 -8.181 8.709 1.902 1.00 0.00 H new ATOM 0 HA THR A 14 -5.673 8.320 0.437 1.00 0.00 H new ATOM 0 HB THR A 14 -5.733 10.498 -0.503 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.738 11.758 -0.393 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.548 10.330 -2.175 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.706 8.782 -1.921 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.308 9.054 -1.194 1.00 0.00 H new ATOM 204 N LYS A 15 -4.493 9.879 2.067 1.00 0.00 N ATOM 205 CA LYS A 15 -3.803 10.501 3.190 1.00 0.00 C ATOM 206 C LYS A 15 -2.463 11.083 2.749 1.00 0.00 C ATOM 207 O LYS A 15 -2.040 10.897 1.608 1.00 0.00 O ATOM 208 CB LYS A 15 -3.588 9.483 4.313 1.00 0.00 C ATOM 209 CG LYS A 15 -3.902 10.029 5.697 1.00 0.00 C ATOM 210 CD LYS A 15 -3.758 8.956 6.764 1.00 0.00 C ATOM 211 CE LYS A 15 -3.251 9.538 8.073 1.00 0.00 C ATOM 212 NZ LYS A 15 -2.478 8.539 8.863 1.00 0.00 N ATOM 0 H LYS A 15 -3.884 9.614 1.292 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.427 11.314 3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.213 8.610 4.125 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.552 9.144 4.292 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.233 10.860 5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.918 10.424 5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.721 8.473 6.928 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.070 8.185 6.416 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.621 10.403 7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.096 9.893 8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.150 8.975 9.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.086 7.725 9.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.657 8.219 8.310 1.00 0.00 H new ATOM 226 N THR A 16 -1.801 11.789 3.659 1.00 0.00 N ATOM 227 CA THR A 16 -0.509 12.399 3.361 1.00 0.00 C ATOM 228 C THR A 16 0.408 12.354 4.579 1.00 0.00 C ATOM 229 O THR A 16 -0.046 12.478 5.715 1.00 0.00 O ATOM 230 CB THR A 16 -0.698 13.847 2.904 1.00 0.00 C ATOM 231 OG1 THR A 16 -2.000 14.044 2.383 1.00 0.00 O ATOM 232 CG2 THR A 16 0.291 14.273 1.840 1.00 0.00 C ATOM 0 H THR A 16 -2.137 11.953 4.608 1.00 0.00 H new ATOM 0 HA THR A 16 -0.044 11.829 2.557 1.00 0.00 H new ATOM 0 HB THR A 16 -0.534 14.454 3.795 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.101 14.976 2.098 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.101 15.310 1.561 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.305 14.181 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.179 13.635 0.963 1.00 0.00 H new ATOM 240 N CYS A 17 1.703 12.178 4.332 1.00 0.00 N ATOM 241 CA CYS A 17 2.686 12.120 5.409 1.00 0.00 C ATOM 242 C CYS A 17 3.631 13.315 5.345 1.00 0.00 C ATOM 243 O CYS A 17 4.397 13.463 4.393 1.00 0.00 O ATOM 244 CB CYS A 17 3.488 10.819 5.329 1.00 0.00 C ATOM 245 SG CYS A 17 2.463 9.316 5.213 1.00 0.00 S ATOM 0 H CYS A 17 2.096 12.073 3.396 1.00 0.00 H new ATOM 0 HA CYS A 17 2.150 12.150 6.358 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.147 10.864 4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.126 10.743 6.210 1.00 0.00 H new ATOM 250 N SER A 18 3.573 14.165 6.365 1.00 0.00 N ATOM 251 CA SER A 18 4.428 15.346 6.423 1.00 0.00 C ATOM 252 C SER A 18 5.870 14.957 6.730 1.00 0.00 C ATOM 253 O SER A 18 6.809 15.544 6.194 1.00 0.00 O ATOM 254 CB SER A 18 3.913 16.323 7.481 1.00 0.00 C ATOM 255 OG SER A 18 3.233 15.640 8.519 1.00 0.00 O ATOM 0 H SER A 18 2.944 14.059 7.161 1.00 0.00 H new ATOM 0 HA SER A 18 4.402 15.832 5.448 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.748 16.885 7.898 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.242 17.046 7.017 1.00 0.00 H new ATOM 0 HG SER A 18 2.915 16.287 9.183 1.00 0.00 H new ATOM 261 N GLY A 19 6.037 13.964 7.598 1.00 0.00 N ATOM 262 CA GLY A 19 7.366 13.512 7.961 1.00 0.00 C ATOM 263 C GLY A 19 7.955 12.564 6.933 1.00 0.00 C ATOM 264 O GLY A 19 9.031 12.815 6.392 1.00 0.00 O ATOM 0 H GLY A 19 5.275 13.465 8.056 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.022 14.375 8.074 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.326 13.014 8.930 1.00 0.00 H new ATOM 268 N GLU A 20 7.246 11.472 6.664 1.00 0.00 N ATOM 269 CA GLU A 20 7.698 10.483 5.696 1.00 0.00 C ATOM 270 C GLU A 20 7.843 11.107 4.312 1.00 0.00 C ATOM 271 O GLU A 20 7.667 12.313 4.145 1.00 0.00 O ATOM 272 CB GLU A 20 6.715 9.316 5.652 1.00 0.00 C ATOM 273 CG GLU A 20 6.812 8.395 6.856 1.00 0.00 C ATOM 274 CD GLU A 20 7.815 7.276 6.656 1.00 0.00 C ATOM 275 OE1 GLU A 20 8.153 6.984 5.489 1.00 0.00 O ATOM 276 OE2 GLU A 20 8.263 6.692 7.665 1.00 0.00 O ATOM 0 H GLU A 20 6.353 11.251 7.105 1.00 0.00 H new ATOM 0 HA GLU A 20 8.676 10.114 6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.700 9.709 5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.892 8.736 4.746 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.094 8.978 7.733 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.831 7.966 7.060 1.00 0.00 H new ATOM 283 N THR A 21 8.170 10.283 3.319 1.00 0.00 N ATOM 284 CA THR A 21 8.341 10.772 1.956 1.00 0.00 C ATOM 285 C THR A 21 7.823 9.771 0.929 1.00 0.00 C ATOM 286 O THR A 21 7.037 10.120 0.049 1.00 0.00 O ATOM 287 CB THR A 21 9.815 11.078 1.685 1.00 0.00 C ATOM 288 OG1 THR A 21 10.389 11.782 2.771 1.00 0.00 O ATOM 289 CG2 THR A 21 10.035 11.902 0.435 1.00 0.00 C ATOM 0 H THR A 21 8.321 9.281 3.433 1.00 0.00 H new ATOM 0 HA THR A 21 7.756 11.686 1.859 1.00 0.00 H new ATOM 0 HB THR A 21 10.291 10.107 1.549 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.332 11.967 2.579 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.102 12.083 0.302 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.648 11.362 -0.429 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.514 12.855 0.531 1.00 0.00 H new ATOM 297 N ASN A 22 8.279 8.529 1.038 1.00 0.00 N ATOM 298 CA ASN A 22 7.872 7.482 0.109 1.00 0.00 C ATOM 299 C ASN A 22 6.835 6.550 0.730 1.00 0.00 C ATOM 300 O ASN A 22 6.704 6.470 1.951 1.00 0.00 O ATOM 301 CB ASN A 22 9.087 6.671 -0.349 1.00 0.00 C ATOM 302 CG ASN A 22 10.129 6.503 0.739 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.236 7.032 0.644 1.00 0.00 O ATOM 304 ND2 ASN A 22 9.775 5.760 1.778 1.00 0.00 N ATOM 0 H ASN A 22 8.931 8.222 1.760 1.00 0.00 H new ATOM 0 HA ASN A 22 7.417 7.970 -0.753 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.756 5.688 -0.683 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.543 7.163 -1.208 1.00 0.00 H new ATOM 0 HD21 ASN A 22 10.432 5.607 2.543 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.845 5.342 1.813 1.00 0.00 H new ATOM 311 N CYS A 23 6.104 5.846 -0.130 1.00 0.00 N ATOM 312 CA CYS A 23 5.078 4.909 0.308 1.00 0.00 C ATOM 313 C CYS A 23 5.349 3.522 -0.270 1.00 0.00 C ATOM 314 O CYS A 23 6.397 3.293 -0.869 1.00 0.00 O ATOM 315 CB CYS A 23 3.704 5.405 -0.136 1.00 0.00 C ATOM 316 SG CYS A 23 2.834 6.406 1.112 1.00 0.00 S ATOM 0 H CYS A 23 6.206 5.909 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 23 5.098 4.842 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.820 5.997 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.085 4.545 -0.392 1.00 0.00 H new ATOM 321 N TYR A 24 4.410 2.597 -0.089 1.00 0.00 N ATOM 322 CA TYR A 24 4.582 1.245 -0.605 1.00 0.00 C ATOM 323 C TYR A 24 3.256 0.579 -0.938 1.00 0.00 C ATOM 324 O TYR A 24 2.209 0.928 -0.392 1.00 0.00 O ATOM 325 CB TYR A 24 5.338 0.383 0.399 1.00 0.00 C ATOM 326 CG TYR A 24 4.900 0.587 1.832 1.00 0.00 C ATOM 327 CD1 TYR A 24 3.594 0.320 2.225 1.00 0.00 C ATOM 328 CD2 TYR A 24 5.790 1.048 2.792 1.00 0.00 C ATOM 329 CE1 TYR A 24 3.190 0.507 3.533 1.00 0.00 C ATOM 330 CE2 TYR A 24 5.395 1.237 4.102 1.00 0.00 C ATOM 331 CZ TYR A 24 4.093 0.965 4.467 1.00 0.00 C ATOM 332 OH TYR A 24 3.695 1.154 5.772 1.00 0.00 O ATOM 0 H TYR A 24 3.532 2.757 0.405 1.00 0.00 H new ATOM 0 HA TYR A 24 5.156 1.333 -1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.206 -0.666 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.403 0.600 0.320 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.883 -0.040 1.496 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.810 1.263 2.510 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.171 0.295 3.822 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.101 1.596 4.836 1.00 0.00 H new ATOM 0 HH TYR A 24 4.453 1.479 6.301 1.00 0.00 H new ATOM 342 N LYS A 25 3.329 -0.394 -1.834 1.00 0.00 N ATOM 343 CA LYS A 25 2.165 -1.148 -2.260 1.00 0.00 C ATOM 344 C LYS A 25 2.344 -2.618 -1.944 1.00 0.00 C ATOM 345 O LYS A 25 3.032 -3.342 -2.665 1.00 0.00 O ATOM 346 CB LYS A 25 1.931 -0.992 -3.757 1.00 0.00 C ATOM 347 CG LYS A 25 2.924 -0.076 -4.436 1.00 0.00 C ATOM 348 CD LYS A 25 2.421 0.393 -5.793 1.00 0.00 C ATOM 349 CE LYS A 25 2.217 -0.773 -6.747 1.00 0.00 C ATOM 350 NZ LYS A 25 0.923 -0.672 -7.476 1.00 0.00 N ATOM 0 H LYS A 25 4.198 -0.681 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 25 1.303 -0.756 -1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.976 -1.974 -4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.924 -0.607 -3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.115 0.788 -3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.874 -0.597 -4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.481 0.930 -5.668 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.135 1.096 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.037 -0.803 -7.465 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.248 -1.709 -6.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.821 -1.485 -8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.139 -0.669 -6.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.904 0.209 -8.029 1.00 0.00 H new ATOM 364 N LYS A 26 1.714 -3.055 -0.878 1.00 0.00 N ATOM 365 CA LYS A 26 1.791 -4.449 -0.482 1.00 0.00 C ATOM 366 C LYS A 26 0.483 -5.155 -0.768 1.00 0.00 C ATOM 367 O LYS A 26 -0.593 -4.626 -0.504 1.00 0.00 O ATOM 368 CB LYS A 26 2.155 -4.600 0.996 1.00 0.00 C ATOM 369 CG LYS A 26 1.912 -3.354 1.833 1.00 0.00 C ATOM 370 CD LYS A 26 2.185 -3.615 3.307 1.00 0.00 C ATOM 371 CE LYS A 26 1.620 -2.509 4.183 1.00 0.00 C ATOM 372 NZ LYS A 26 2.455 -2.279 5.393 1.00 0.00 N ATOM 0 H LYS A 26 1.143 -2.470 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 26 2.584 -4.911 -1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.579 -5.424 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.207 -4.875 1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.553 -2.546 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.881 -3.023 1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.745 -4.570 3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.260 -3.697 3.470 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.555 -1.586 3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.605 -2.768 4.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.843 -2.226 6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.128 -3.064 5.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.978 -1.386 5.289 1.00 0.00 H new ATOM 386 N TRP A 27 0.584 -6.354 -1.307 1.00 0.00 N ATOM 387 CA TRP A 27 -0.602 -7.133 -1.623 1.00 0.00 C ATOM 388 C TRP A 27 -0.308 -8.621 -1.641 1.00 0.00 C ATOM 389 O TRP A 27 0.846 -9.046 -1.670 1.00 0.00 O ATOM 390 CB TRP A 27 -1.196 -6.723 -2.968 1.00 0.00 C ATOM 391 CG TRP A 27 -0.306 -6.970 -4.127 1.00 0.00 C ATOM 392 CD1 TRP A 27 -0.296 -8.096 -4.859 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.680 -6.093 -4.705 1.00 0.00 C ATOM 394 NE1 TRP A 27 0.628 -8.006 -5.858 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.245 -6.790 -5.790 1.00 0.00 C ATOM 396 CE3 TRP A 27 1.150 -4.795 -4.424 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.245 -6.250 -6.591 1.00 0.00 C ATOM 398 CZ3 TRP A 27 2.144 -4.268 -5.225 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.681 -4.993 -6.294 1.00 0.00 C ATOM 0 H TRP A 27 1.468 -6.810 -1.535 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.326 -6.927 -0.835 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.130 -7.264 -3.120 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.444 -5.662 -2.935 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.930 -8.952 -4.682 1.00 0.00 H new ATOM 0 HE1 TRP A 27 0.827 -8.732 -6.547 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.743 -4.226 -3.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.661 -6.806 -7.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.515 -3.274 -5.022 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.458 -4.547 -6.897 1.00 0.00 H new ATOM 410 N TRP A 28 -1.376 -9.401 -1.624 1.00 0.00 N ATOM 411 CA TRP A 28 -1.265 -10.854 -1.640 1.00 0.00 C ATOM 412 C TRP A 28 -2.574 -11.492 -2.096 1.00 0.00 C ATOM 413 O TRP A 28 -3.542 -10.796 -2.408 1.00 0.00 O ATOM 414 CB TRP A 28 -0.909 -11.358 -0.247 1.00 0.00 C ATOM 415 CG TRP A 28 -1.850 -10.867 0.786 1.00 0.00 C ATOM 416 CD1 TRP A 28 -2.996 -11.467 1.185 1.00 0.00 C ATOM 417 CD2 TRP A 28 -1.733 -9.660 1.546 1.00 0.00 C ATOM 418 NE1 TRP A 28 -3.603 -10.713 2.145 1.00 0.00 N ATOM 419 CE2 TRP A 28 -2.849 -9.600 2.391 1.00 0.00 C ATOM 420 CE3 TRP A 28 -0.792 -8.627 1.596 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.058 -8.549 3.280 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -0.999 -7.583 2.478 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.125 -7.551 3.310 1.00 0.00 C ATOM 0 H TRP A 28 -2.334 -9.053 -1.599 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.480 -11.132 -2.343 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.909 -12.448 -0.246 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.102 -11.039 0.005 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.373 -12.403 0.800 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.482 -10.944 2.607 1.00 0.00 H new ATOM 0 HE3 TRP A 28 0.079 -8.644 0.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.926 -8.523 3.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.280 -6.778 2.526 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.259 -6.721 3.989 1.00 0.00 H new ATOM 434 N SER A 29 -2.599 -12.820 -2.119 1.00 0.00 N ATOM 435 CA SER A 29 -3.791 -13.560 -2.524 1.00 0.00 C ATOM 436 C SER A 29 -4.255 -14.485 -1.404 1.00 0.00 C ATOM 437 O SER A 29 -3.525 -15.384 -0.987 1.00 0.00 O ATOM 438 CB SER A 29 -3.509 -14.371 -3.791 1.00 0.00 C ATOM 439 OG SER A 29 -2.465 -13.785 -4.549 1.00 0.00 O ATOM 0 H SER A 29 -1.806 -13.408 -1.862 1.00 0.00 H new ATOM 0 HA SER A 29 -4.584 -12.842 -2.734 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.238 -15.392 -3.521 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.413 -14.431 -4.397 1.00 0.00 H new ATOM 0 HG SER A 29 -2.303 -14.322 -5.352 1.00 0.00 H new ATOM 445 N ASP A 30 -5.471 -14.258 -0.917 1.00 0.00 N ATOM 446 CA ASP A 30 -6.027 -15.073 0.159 1.00 0.00 C ATOM 447 C ASP A 30 -7.345 -15.717 -0.264 1.00 0.00 C ATOM 448 O ASP A 30 -7.662 -15.784 -1.451 1.00 0.00 O ATOM 449 CB ASP A 30 -6.238 -14.221 1.412 1.00 0.00 C ATOM 450 CG ASP A 30 -5.854 -14.955 2.681 1.00 0.00 C ATOM 451 OD1 ASP A 30 -5.796 -16.202 2.652 1.00 0.00 O ATOM 452 OD2 ASP A 30 -5.609 -14.283 3.705 1.00 0.00 O ATOM 0 H ASP A 30 -6.090 -13.518 -1.249 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.316 -15.868 0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.648 -13.308 1.331 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.284 -13.920 1.472 1.00 0.00 H new ATOM 457 N HIS A 31 -8.107 -16.189 0.718 1.00 0.00 N ATOM 458 CA HIS A 31 -9.390 -16.829 0.451 1.00 0.00 C ATOM 459 C HIS A 31 -10.366 -15.845 -0.187 1.00 0.00 C ATOM 460 O HIS A 31 -11.089 -16.190 -1.122 1.00 0.00 O ATOM 461 CB HIS A 31 -9.983 -17.393 1.745 1.00 0.00 C ATOM 462 CG HIS A 31 -10.377 -16.342 2.738 1.00 0.00 C ATOM 463 ND1 HIS A 31 -11.665 -16.199 3.211 1.00 0.00 N ATOM 464 CD2 HIS A 31 -9.644 -15.382 3.350 1.00 0.00 C ATOM 465 CE1 HIS A 31 -11.707 -15.196 4.070 1.00 0.00 C ATOM 466 NE2 HIS A 31 -10.495 -14.684 4.172 1.00 0.00 N ATOM 0 H HIS A 31 -7.858 -16.140 1.706 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.221 -17.648 -0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.858 -17.995 1.500 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.256 -18.061 2.206 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.588 -15.199 3.217 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -12.584 -14.853 4.599 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.232 -13.897 4.765 1.00 0.00 H new ATOM 475 N ARG A 32 -10.379 -14.618 0.322 1.00 0.00 N ATOM 476 CA ARG A 32 -11.263 -13.583 -0.200 1.00 0.00 C ATOM 477 C ARG A 32 -10.882 -13.216 -1.632 1.00 0.00 C ATOM 478 O ARG A 32 -11.723 -12.771 -2.413 1.00 0.00 O ATOM 479 CB ARG A 32 -11.210 -12.339 0.689 1.00 0.00 C ATOM 480 CG ARG A 32 -12.251 -12.340 1.797 1.00 0.00 C ATOM 481 CD ARG A 32 -11.655 -11.901 3.125 1.00 0.00 C ATOM 482 NE ARG A 32 -11.532 -10.447 3.219 1.00 0.00 N ATOM 483 CZ ARG A 32 -12.570 -9.622 3.339 1.00 0.00 C ATOM 484 NH1 ARG A 32 -13.807 -10.101 3.377 1.00 0.00 N ATOM 485 NH2 ARG A 32 -12.371 -8.313 3.422 1.00 0.00 N ATOM 0 H ARG A 32 -9.787 -14.316 1.096 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.280 -13.975 -0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.218 -12.262 1.134 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.351 -11.453 0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.071 -11.674 1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.673 -13.340 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.280 -12.265 3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.672 -12.356 3.249 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.597 -10.041 3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.967 -11.106 3.314 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.598 -9.464 3.469 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.423 -7.939 3.394 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.166 -7.681 3.514 1.00 0.00 H new ATOM 499 N GLY A 33 -9.610 -13.405 -1.968 1.00 0.00 N ATOM 500 CA GLY A 33 -9.139 -13.088 -3.303 1.00 0.00 C ATOM 501 C GLY A 33 -7.779 -12.423 -3.290 1.00 0.00 C ATOM 502 O GLY A 33 -6.750 -13.097 -3.339 1.00 0.00 O ATOM 0 H GLY A 33 -8.897 -13.772 -1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.088 -14.002 -3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.858 -12.431 -3.793 1.00 0.00 H new ATOM 506 N THR A 34 -7.771 -11.095 -3.224 1.00 0.00 N ATOM 507 CA THR A 34 -6.526 -10.338 -3.205 1.00 0.00 C ATOM 508 C THR A 34 -6.655 -9.104 -2.319 1.00 0.00 C ATOM 509 O THR A 34 -7.534 -8.268 -2.525 1.00 0.00 O ATOM 510 CB THR A 34 -6.136 -9.922 -4.624 1.00 0.00 C ATOM 511 OG1 THR A 34 -6.198 -11.029 -5.506 1.00 0.00 O ATOM 512 CG2 THR A 34 -4.743 -9.339 -4.716 1.00 0.00 C ATOM 0 H THR A 34 -8.614 -10.522 -3.183 1.00 0.00 H new ATOM 0 HA THR A 34 -5.746 -10.979 -2.795 1.00 0.00 H new ATOM 0 HB THR A 34 -6.853 -9.151 -4.906 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.947 -10.742 -6.409 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.531 -9.065 -5.749 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.677 -8.453 -4.085 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.016 -10.079 -4.380 1.00 0.00 H new ATOM 520 N ILE A 35 -5.771 -8.995 -1.331 1.00 0.00 N ATOM 521 CA ILE A 35 -5.787 -7.859 -0.416 1.00 0.00 C ATOM 522 C ILE A 35 -4.584 -6.956 -0.655 1.00 0.00 C ATOM 523 O ILE A 35 -3.509 -7.427 -1.030 1.00 0.00 O ATOM 524 CB ILE A 35 -5.787 -8.312 1.057 1.00 0.00 C ATOM 525 CG1 ILE A 35 -6.736 -9.496 1.253 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.178 -7.157 1.966 1.00 0.00 C ATOM 527 CD1 ILE A 35 -6.754 -10.028 2.670 1.00 0.00 C ATOM 0 H ILE A 35 -5.037 -9.678 -1.144 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.707 -7.308 -0.613 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.779 -8.633 1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.745 -9.192 0.975 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.447 -10.299 0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.174 -7.493 3.003 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.465 -6.342 1.845 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.176 -6.808 1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.448 -10.866 2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.754 -10.363 2.946 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.073 -9.239 3.351 1.00 0.00 H new ATOM 539 N ILE A 36 -4.766 -5.657 -0.440 1.00 0.00 N ATOM 540 CA ILE A 36 -3.689 -4.697 -0.640 1.00 0.00 C ATOM 541 C ILE A 36 -3.681 -3.623 0.446 1.00 0.00 C ATOM 542 O ILE A 36 -4.697 -2.979 0.705 1.00 0.00 O ATOM 543 CB ILE A 36 -3.787 -4.017 -2.026 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.026 -3.117 -2.113 1.00 0.00 C ATOM 545 CG2 ILE A 36 -3.815 -5.061 -3.133 1.00 0.00 C ATOM 546 CD1 ILE A 36 -6.333 -3.869 -1.989 1.00 0.00 C ATOM 0 H ILE A 36 -5.646 -5.247 -0.128 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.758 -5.261 -0.584 1.00 0.00 H new ATOM 0 HB ILE A 36 -2.903 -3.393 -2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.974 -2.365 -1.326 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.012 -2.585 -3.064 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.884 -4.564 -4.100 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.902 -5.656 -3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.679 -5.712 -2.997 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.164 -3.168 -2.060 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -6.408 -4.603 -2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -6.369 -4.379 -1.026 1.00 0.00 H new ATOM 558 N GLU A 37 -2.523 -3.429 1.071 1.00 0.00 N ATOM 559 CA GLU A 37 -2.377 -2.425 2.115 1.00 0.00 C ATOM 560 C GLU A 37 -1.388 -1.353 1.676 1.00 0.00 C ATOM 561 O GLU A 37 -0.575 -1.572 0.776 1.00 0.00 O ATOM 562 CB GLU A 37 -1.912 -3.057 3.431 1.00 0.00 C ATOM 563 CG GLU A 37 -1.204 -4.391 3.261 1.00 0.00 C ATOM 564 CD GLU A 37 -0.656 -4.931 4.567 1.00 0.00 C ATOM 565 OE1 GLU A 37 -1.058 -4.425 5.636 1.00 0.00 O ATOM 566 OE2 GLU A 37 0.174 -5.863 4.523 1.00 0.00 O ATOM 0 H GLU A 37 -1.673 -3.955 0.871 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.353 -1.969 2.283 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.241 -2.363 3.938 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.776 -3.196 4.080 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.899 -5.115 2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.387 -4.276 2.548 1.00 0.00 H new ATOM 573 N ARG A 38 -1.464 -0.192 2.314 1.00 0.00 N ATOM 574 CA ARG A 38 -0.579 0.917 1.985 1.00 0.00 C ATOM 575 C ARG A 38 0.074 1.487 3.239 1.00 0.00 C ATOM 576 O ARG A 38 -0.222 1.062 4.355 1.00 0.00 O ATOM 577 CB ARG A 38 -1.353 2.016 1.255 1.00 0.00 C ATOM 578 CG ARG A 38 -2.268 1.495 0.158 1.00 0.00 C ATOM 579 CD ARG A 38 -1.630 1.636 -1.214 1.00 0.00 C ATOM 580 NE ARG A 38 -2.625 1.616 -2.284 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.159 0.503 -2.781 1.00 0.00 C ATOM 582 NH1 ARG A 38 -2.801 -0.683 -2.307 1.00 0.00 N ATOM 583 NH2 ARG A 38 -4.055 0.577 -3.756 1.00 0.00 N ATOM 0 H ARG A 38 -2.129 0.006 3.062 1.00 0.00 H new ATOM 0 HA ARG A 38 0.206 0.538 1.331 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.949 2.571 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.644 2.720 0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.502 0.447 0.345 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.211 2.041 0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.068 2.569 -1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.916 0.826 -1.367 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.928 2.509 -2.673 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.113 -0.746 -1.557 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.214 -1.532 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.334 1.486 -4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.465 -0.275 -4.138 1.00 0.00 H new ATOM 597 N GLY A 39 0.964 2.452 3.043 1.00 0.00 N ATOM 598 CA GLY A 39 1.650 3.070 4.161 1.00 0.00 C ATOM 599 C GLY A 39 2.821 3.922 3.714 1.00 0.00 C ATOM 600 O GLY A 39 3.213 3.887 2.548 1.00 0.00 O ATOM 0 H GLY A 39 1.223 2.818 2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.947 3.687 4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.005 2.295 4.840 1.00 0.00 H new ATOM 604 N CYS A 40 3.382 4.691 4.642 1.00 0.00 N ATOM 605 CA CYS A 40 4.514 5.554 4.331 1.00 0.00 C ATOM 606 C CYS A 40 5.823 4.930 4.806 1.00 0.00 C ATOM 607 O CYS A 40 5.989 4.634 5.989 1.00 0.00 O ATOM 608 CB CYS A 40 4.322 6.927 4.977 1.00 0.00 C ATOM 609 SG CYS A 40 3.480 8.139 3.908 1.00 0.00 S ATOM 0 H CYS A 40 3.072 4.734 5.613 1.00 0.00 H new ATOM 0 HA CYS A 40 4.565 5.672 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.748 6.808 5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.297 7.323 5.260 1.00 0.00 H new ATOM 614 N GLY A 41 6.749 4.732 3.873 1.00 0.00 N ATOM 615 CA GLY A 41 8.033 4.143 4.210 1.00 0.00 C ATOM 616 C GLY A 41 8.425 3.031 3.256 1.00 0.00 C ATOM 617 O GLY A 41 7.991 3.012 2.105 1.00 0.00 O ATOM 0 H GLY A 41 6.633 4.969 2.888 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.800 4.917 4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.994 3.750 5.226 1.00 0.00 H new ATOM 621 N CYS A 42 9.250 2.104 3.736 1.00 0.00 N ATOM 622 CA CYS A 42 9.698 0.983 2.915 1.00 0.00 C ATOM 623 C CYS A 42 10.216 -0.161 3.786 1.00 0.00 C ATOM 624 O CYS A 42 11.394 -0.513 3.727 1.00 0.00 O ATOM 625 CB CYS A 42 10.788 1.436 1.941 1.00 0.00 C ATOM 626 SG CYS A 42 11.229 0.185 0.692 1.00 0.00 S ATOM 0 H CYS A 42 9.621 2.107 4.686 1.00 0.00 H new ATOM 0 HA CYS A 42 8.842 0.621 2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.454 2.341 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.681 1.700 2.508 1.00 0.00 H new ATOM 631 N PRO A 43 9.340 -0.760 4.610 1.00 0.00 N ATOM 632 CA PRO A 43 9.715 -1.865 5.492 1.00 0.00 C ATOM 633 C PRO A 43 9.776 -3.199 4.756 1.00 0.00 C ATOM 634 O PRO A 43 9.736 -3.243 3.527 1.00 0.00 O ATOM 635 CB PRO A 43 8.592 -1.873 6.525 1.00 0.00 C ATOM 636 CG PRO A 43 7.399 -1.379 5.781 1.00 0.00 C ATOM 637 CD PRO A 43 7.913 -0.406 4.750 1.00 0.00 C ATOM 0 HA PRO A 43 10.709 -1.735 5.919 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.425 -2.874 6.923 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.827 -1.228 7.372 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.869 -2.204 5.306 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.694 -0.893 6.456 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.381 -0.508 3.804 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.787 0.626 5.077 1.00 0.00 H new ATOM 645 N LYS A 44 9.871 -4.286 5.516 1.00 0.00 N ATOM 646 CA LYS A 44 9.936 -5.621 4.933 1.00 0.00 C ATOM 647 C LYS A 44 8.839 -6.518 5.500 1.00 0.00 C ATOM 648 O LYS A 44 8.073 -6.102 6.370 1.00 0.00 O ATOM 649 CB LYS A 44 11.306 -6.245 5.184 1.00 0.00 C ATOM 650 CG LYS A 44 12.172 -6.299 3.940 1.00 0.00 C ATOM 651 CD LYS A 44 11.560 -7.187 2.869 1.00 0.00 C ATOM 652 CE LYS A 44 12.022 -6.782 1.478 1.00 0.00 C ATOM 653 NZ LYS A 44 10.928 -6.897 0.474 1.00 0.00 N ATOM 0 H LYS A 44 9.905 -4.268 6.535 1.00 0.00 H new ATOM 0 HA LYS A 44 9.782 -5.528 3.858 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.823 -5.674 5.955 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.173 -7.255 5.571 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.306 -5.292 3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.162 -6.673 4.201 1.00 0.00 H new ATOM 0 HD2 LYS A 44 11.833 -8.225 3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.473 -7.128 2.924 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.387 -5.755 1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.859 -7.411 1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.283 -6.612 -0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.597 -7.882 0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.139 -6.277 0.748 1.00 0.00 H new ATOM 667 N VAL A 45 8.769 -7.748 5.002 1.00 0.00 N ATOM 668 CA VAL A 45 7.764 -8.701 5.459 1.00 0.00 C ATOM 669 C VAL A 45 8.217 -10.138 5.214 1.00 0.00 C ATOM 670 O VAL A 45 9.353 -10.380 4.807 1.00 0.00 O ATOM 671 CB VAL A 45 6.412 -8.467 4.756 1.00 0.00 C ATOM 672 CG1 VAL A 45 5.863 -7.092 5.098 1.00 0.00 C ATOM 673 CG2 VAL A 45 6.557 -8.631 3.250 1.00 0.00 C ATOM 0 H VAL A 45 9.396 -8.108 4.282 1.00 0.00 H new ATOM 0 HA VAL A 45 7.639 -8.544 6.530 1.00 0.00 H new ATOM 0 HB VAL A 45 5.704 -9.215 5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.908 -6.945 4.593 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.718 -7.016 6.176 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.568 -6.327 4.771 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.593 -8.462 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.281 -7.908 2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.902 -9.640 3.025 1.00 0.00 H new ATOM 683 N LYS A 46 7.321 -11.087 5.469 1.00 0.00 N ATOM 684 CA LYS A 46 7.620 -12.493 5.284 1.00 0.00 C ATOM 685 C LYS A 46 7.514 -12.884 3.812 1.00 0.00 C ATOM 686 O LYS A 46 6.999 -12.119 2.996 1.00 0.00 O ATOM 687 CB LYS A 46 6.665 -13.342 6.126 1.00 0.00 C ATOM 688 CG LYS A 46 5.208 -13.143 5.756 1.00 0.00 C ATOM 689 CD LYS A 46 4.316 -13.107 6.988 1.00 0.00 C ATOM 690 CE LYS A 46 4.693 -11.964 7.919 1.00 0.00 C ATOM 691 NZ LYS A 46 5.310 -12.459 9.181 1.00 0.00 N ATOM 0 H LYS A 46 6.377 -10.900 5.807 1.00 0.00 H new ATOM 0 HA LYS A 46 8.644 -12.674 5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.923 -14.394 6.007 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.803 -13.097 7.179 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.097 -12.213 5.199 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.886 -13.949 5.097 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.276 -12.999 6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.395 -14.054 7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 46 5.389 -11.296 7.411 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.804 -11.379 8.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.067 -11.809 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.586 -12.508 9.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.709 -13.406 9.024 1.00 0.00 H new ATOM 705 N PRO A 47 8.001 -14.084 3.447 1.00 0.00 N ATOM 706 CA PRO A 47 7.951 -14.559 2.075 1.00 0.00 C ATOM 707 C PRO A 47 6.558 -15.038 1.683 1.00 0.00 C ATOM 708 O PRO A 47 5.833 -15.608 2.498 1.00 0.00 O ATOM 709 CB PRO A 47 8.951 -15.718 2.041 1.00 0.00 C ATOM 710 CG PRO A 47 9.315 -16.036 3.444 1.00 0.00 C ATOM 711 CD PRO A 47 8.624 -15.060 4.347 1.00 0.00 C ATOM 0 HA PRO A 47 8.192 -13.766 1.367 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.513 -16.588 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 47 9.837 -15.443 1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 47 9.019 -17.056 3.690 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.395 -15.977 3.578 1.00 0.00 H new ATOM 0 HD2 PRO A 47 7.878 -15.557 4.968 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.331 -14.579 5.022 1.00 0.00 H new ATOM 719 N GLY A 48 6.187 -14.792 0.431 1.00 0.00 N ATOM 720 CA GLY A 48 4.879 -15.194 -0.051 1.00 0.00 C ATOM 721 C GLY A 48 4.003 -14.002 -0.383 1.00 0.00 C ATOM 722 O GLY A 48 3.142 -14.077 -1.260 1.00 0.00 O ATOM 0 H GLY A 48 6.771 -14.320 -0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.996 -15.816 -0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.387 -15.806 0.705 1.00 0.00 H new ATOM 726 N VAL A 49 4.231 -12.897 0.320 1.00 0.00 N ATOM 727 CA VAL A 49 3.467 -11.675 0.100 1.00 0.00 C ATOM 728 C VAL A 49 4.240 -10.707 -0.789 1.00 0.00 C ATOM 729 O VAL A 49 5.471 -10.702 -0.792 1.00 0.00 O ATOM 730 CB VAL A 49 3.136 -10.979 1.435 1.00 0.00 C ATOM 731 CG1 VAL A 49 2.251 -9.764 1.203 1.00 0.00 C ATOM 732 CG2 VAL A 49 2.473 -11.955 2.395 1.00 0.00 C ATOM 0 H VAL A 49 4.941 -12.823 1.049 1.00 0.00 H new ATOM 0 HA VAL A 49 2.537 -11.958 -0.394 1.00 0.00 H new ATOM 0 HB VAL A 49 4.068 -10.637 1.885 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.029 -9.288 2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.768 -9.056 0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.321 -10.077 0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.246 -11.446 3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.550 -12.330 1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.147 -12.789 2.589 1.00 0.00 H new ATOM 742 N ASN A 50 3.514 -9.890 -1.545 1.00 0.00 N ATOM 743 CA ASN A 50 4.143 -8.921 -2.437 1.00 0.00 C ATOM 744 C ASN A 50 4.210 -7.544 -1.788 1.00 0.00 C ATOM 745 O ASN A 50 3.342 -7.170 -0.999 1.00 0.00 O ATOM 746 CB ASN A 50 3.387 -8.829 -3.764 1.00 0.00 C ATOM 747 CG ASN A 50 2.797 -10.160 -4.195 1.00 0.00 C ATOM 748 OD1 ASN A 50 3.485 -10.998 -4.778 1.00 0.00 O ATOM 749 ND2 ASN A 50 1.516 -10.360 -3.911 1.00 0.00 N ATOM 0 H ASN A 50 2.494 -9.879 -1.559 1.00 0.00 H new ATOM 0 HA ASN A 50 5.158 -9.267 -2.633 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.587 -8.094 -3.672 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.063 -8.468 -4.539 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.065 -11.235 -4.178 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.982 -9.638 -3.426 1.00 0.00 H new ATOM 756 N LEU A 51 5.252 -6.797 -2.129 1.00 0.00 N ATOM 757 CA LEU A 51 5.456 -5.460 -1.592 1.00 0.00 C ATOM 758 C LEU A 51 6.411 -4.667 -2.480 1.00 0.00 C ATOM 759 O LEU A 51 7.440 -5.186 -2.911 1.00 0.00 O ATOM 760 CB LEU A 51 6.012 -5.555 -0.172 1.00 0.00 C ATOM 761 CG LEU A 51 6.456 -4.232 0.446 1.00 0.00 C ATOM 762 CD1 LEU A 51 5.255 -3.456 0.957 1.00 0.00 C ATOM 763 CD2 LEU A 51 7.450 -4.487 1.566 1.00 0.00 C ATOM 0 H LEU A 51 5.975 -7.099 -2.782 1.00 0.00 H new ATOM 0 HA LEU A 51 4.498 -4.940 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.251 -5.999 0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.862 -6.238 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 51 6.946 -3.632 -0.321 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.589 -2.515 1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.576 -3.250 0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.737 -4.045 1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.761 -3.537 2.000 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.982 -5.102 2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.322 -5.006 1.168 1.00 0.00 H new ATOM 775 N ASN A 52 6.066 -3.413 -2.758 1.00 0.00 N ATOM 776 CA ASN A 52 6.910 -2.569 -3.604 1.00 0.00 C ATOM 777 C ASN A 52 6.826 -1.102 -3.195 1.00 0.00 C ATOM 778 O ASN A 52 5.769 -0.479 -3.294 1.00 0.00 O ATOM 779 CB ASN A 52 6.509 -2.719 -5.072 1.00 0.00 C ATOM 780 CG ASN A 52 6.224 -4.160 -5.448 1.00 0.00 C ATOM 781 OD1 ASN A 52 7.013 -4.801 -6.142 1.00 0.00 O ATOM 782 ND2 ASN A 52 5.090 -4.673 -4.989 1.00 0.00 N ATOM 0 H ASN A 52 5.218 -2.961 -2.415 1.00 0.00 H new ATOM 0 HA ASN A 52 7.940 -2.900 -3.473 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.624 -2.113 -5.268 1.00 0.00 H new ATOM 0 HB3 ASN A 52 7.307 -2.332 -5.705 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.841 -5.638 -5.208 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.467 -4.103 -4.417 1.00 0.00 H new ATOM 789 N CYS A 53 7.950 -0.555 -2.743 1.00 0.00 N ATOM 790 CA CYS A 53 8.013 0.835 -2.326 1.00 0.00 C ATOM 791 C CYS A 53 8.139 1.759 -3.535 1.00 0.00 C ATOM 792 O CYS A 53 8.590 1.344 -4.601 1.00 0.00 O ATOM 793 CB CYS A 53 9.201 1.049 -1.391 1.00 0.00 C ATOM 794 SG CYS A 53 9.453 -0.285 -0.174 1.00 0.00 S ATOM 0 H CYS A 53 8.832 -1.059 -2.657 1.00 0.00 H new ATOM 0 HA CYS A 53 7.089 1.074 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.105 1.153 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.063 1.989 -0.857 1.00 0.00 H new ATOM 799 N CYS A 54 7.745 3.014 -3.355 1.00 0.00 N ATOM 800 CA CYS A 54 7.819 4.002 -4.424 1.00 0.00 C ATOM 801 C CYS A 54 7.783 5.404 -3.871 1.00 0.00 C ATOM 802 O CYS A 54 7.262 5.658 -2.785 1.00 0.00 O ATOM 803 CB CYS A 54 6.694 3.809 -5.439 1.00 0.00 C ATOM 804 SG CYS A 54 5.096 3.319 -4.710 1.00 0.00 S ATOM 0 H CYS A 54 7.370 3.372 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 54 8.770 3.854 -4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.557 4.738 -5.992 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.998 3.050 -6.160 1.00 0.00 H new ATOM 809 N ARG A 55 8.379 6.301 -4.627 1.00 0.00 N ATOM 810 CA ARG A 55 8.478 7.684 -4.245 1.00 0.00 C ATOM 811 C ARG A 55 7.793 8.588 -5.266 1.00 0.00 C ATOM 812 O ARG A 55 8.214 9.725 -5.482 1.00 0.00 O ATOM 813 CB ARG A 55 9.952 8.053 -4.105 1.00 0.00 C ATOM 814 CG ARG A 55 10.921 6.889 -4.289 1.00 0.00 C ATOM 815 CD ARG A 55 12.167 7.067 -3.443 1.00 0.00 C ATOM 816 NE ARG A 55 12.973 8.188 -3.904 1.00 0.00 N ATOM 817 CZ ARG A 55 14.030 8.665 -3.249 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.412 8.114 -2.103 1.00 0.00 N ATOM 819 NH2 ARG A 55 14.706 9.693 -3.741 1.00 0.00 N ATOM 0 H ARG A 55 8.809 6.086 -5.527 1.00 0.00 H new ATOM 0 HA ARG A 55 7.971 7.828 -3.291 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.190 8.825 -4.836 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.111 8.488 -3.118 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.426 5.956 -4.019 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.201 6.809 -5.339 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.882 7.227 -2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.762 6.154 -3.474 1.00 0.00 H new ATOM 0 HE ARG A 55 12.712 8.636 -4.783 1.00 0.00 H new ATOM 0 HH11 ARG A 55 13.895 7.322 -1.721 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.222 8.483 -1.605 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.417 10.119 -4.621 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.515 10.058 -3.239 1.00 0.00 H new ATOM 833 N THR A 56 6.733 8.078 -5.887 1.00 0.00 N ATOM 834 CA THR A 56 5.991 8.843 -6.881 1.00 0.00 C ATOM 835 C THR A 56 4.586 9.163 -6.377 1.00 0.00 C ATOM 836 O THR A 56 3.981 8.371 -5.654 1.00 0.00 O ATOM 837 CB THR A 56 5.909 8.070 -8.202 1.00 0.00 C ATOM 838 OG1 THR A 56 6.557 6.815 -8.093 1.00 0.00 O ATOM 839 CG2 THR A 56 6.534 8.810 -9.366 1.00 0.00 C ATOM 0 H THR A 56 6.370 7.140 -5.719 1.00 0.00 H new ATOM 0 HA THR A 56 6.522 9.779 -7.053 1.00 0.00 H new ATOM 0 HB THR A 56 4.844 7.947 -8.398 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.491 6.338 -8.946 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.443 8.209 -10.271 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.022 9.761 -9.509 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.588 8.993 -9.157 1.00 0.00 H new ATOM 847 N ASP A 57 4.074 10.326 -6.763 1.00 0.00 N ATOM 848 CA ASP A 57 2.739 10.742 -6.349 1.00 0.00 C ATOM 849 C ASP A 57 1.685 9.777 -6.879 1.00 0.00 C ATOM 850 O ASP A 57 1.567 9.576 -8.088 1.00 0.00 O ATOM 851 CB ASP A 57 2.448 12.160 -6.844 1.00 0.00 C ATOM 852 CG ASP A 57 1.509 12.911 -5.921 1.00 0.00 C ATOM 853 OD1 ASP A 57 0.453 12.350 -5.562 1.00 0.00 O ATOM 854 OD2 ASP A 57 1.831 14.062 -5.557 1.00 0.00 O ATOM 0 H ASP A 57 4.561 10.995 -7.360 1.00 0.00 H new ATOM 0 HA ASP A 57 2.701 10.732 -5.260 1.00 0.00 H new ATOM 0 HB2 ASP A 57 3.384 12.711 -6.932 1.00 0.00 H new ATOM 0 HB3 ASP A 57 2.011 12.112 -7.842 1.00 0.00 H new ATOM 859 N ARG A 58 0.920 9.181 -5.969 1.00 0.00 N ATOM 860 CA ARG A 58 -0.125 8.235 -6.345 1.00 0.00 C ATOM 861 C ARG A 58 0.476 6.956 -6.922 1.00 0.00 C ATOM 862 O ARG A 58 -0.150 6.281 -7.739 1.00 0.00 O ATOM 863 CB ARG A 58 -1.078 8.868 -7.362 1.00 0.00 C ATOM 864 CG ARG A 58 -1.582 10.241 -6.951 1.00 0.00 C ATOM 865 CD ARG A 58 -2.596 10.784 -7.945 1.00 0.00 C ATOM 866 NE ARG A 58 -2.954 12.172 -7.662 1.00 0.00 N ATOM 867 CZ ARG A 58 -4.057 12.762 -8.120 1.00 0.00 C ATOM 868 NH1 ARG A 58 -4.907 12.091 -8.886 1.00 0.00 N ATOM 869 NH2 ARG A 58 -4.307 14.027 -7.813 1.00 0.00 N ATOM 0 H ARG A 58 1.005 9.337 -4.965 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.684 7.978 -5.445 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.569 8.950 -8.322 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.931 8.206 -7.509 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.037 10.182 -5.962 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.741 10.930 -6.874 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.188 10.714 -8.953 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.494 10.166 -7.920 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.322 12.721 -7.080 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.718 11.118 -9.127 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.750 12.548 -9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.655 14.548 -7.227 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.151 14.480 -8.163 1.00 0.00 H new ATOM 883 N CYS A 59 1.690 6.627 -6.490 1.00 0.00 N ATOM 884 CA CYS A 59 2.371 5.432 -6.963 1.00 0.00 C ATOM 885 C CYS A 59 1.651 4.162 -6.502 1.00 0.00 C ATOM 886 O CYS A 59 1.910 3.073 -7.015 1.00 0.00 O ATOM 887 CB CYS A 59 3.820 5.430 -6.473 1.00 0.00 C ATOM 888 SG CYS A 59 4.024 5.044 -4.703 1.00 0.00 S ATOM 0 H CYS A 59 2.221 7.174 -5.812 1.00 0.00 H new ATOM 0 HA CYS A 59 2.361 5.443 -8.053 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.386 4.704 -7.057 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.258 6.409 -6.670 1.00 0.00 H new ATOM 893 N ASN A 60 0.748 4.308 -5.534 1.00 0.00 N ATOM 894 CA ASN A 60 -0.004 3.171 -5.012 1.00 0.00 C ATOM 895 C ASN A 60 -1.495 3.488 -4.957 1.00 0.00 C ATOM 896 O ASN A 60 -2.091 3.540 -3.882 1.00 0.00 O ATOM 897 CB ASN A 60 0.504 2.797 -3.618 1.00 0.00 C ATOM 898 CG ASN A 60 0.447 3.962 -2.649 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.055 5.036 -2.981 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.965 3.755 -1.444 1.00 0.00 N ATOM 0 H ASN A 60 0.520 5.201 -5.097 1.00 0.00 H new ATOM 0 HA ASN A 60 0.144 2.325 -5.684 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -0.092 1.973 -3.226 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.531 2.440 -3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.957 4.503 -0.750 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.371 2.848 -1.212 1.00 0.00 H new ATOM 907 N ASN A 61 -2.092 3.705 -6.125 1.00 0.00 N ATOM 908 CA ASN A 61 -3.510 4.019 -6.212 1.00 0.00 C ATOM 909 C ASN A 61 -4.346 2.746 -6.282 1.00 0.00 C ATOM 910 O ASN A 61 -5.583 2.843 -6.134 1.00 0.00 O ATOM 911 CB ASN A 61 -3.779 4.890 -7.439 1.00 0.00 C ATOM 912 CG ASN A 61 -3.117 4.352 -8.693 1.00 0.00 C ATOM 913 OD1 ASN A 61 -3.654 3.469 -9.362 1.00 0.00 O ATOM 914 ND2 ASN A 61 -1.946 4.885 -9.017 1.00 0.00 N ATOM 915 OXT ASN A 61 -3.759 1.663 -6.488 1.00 0.00 O ATOM 0 H ASN A 61 -1.613 3.669 -7.025 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.795 4.567 -5.314 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.855 4.960 -7.602 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.419 5.901 -7.248 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.453 4.565 -9.851 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.539 5.615 -8.432 1.00 0.00 H new