USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 456 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 Single : A 1 ARG N :NH3+ 165:sc= 1.3 (180deg=1.12) USER MOD Single : A 4 TYR OH : rot -100:sc= 1.14 USER MOD Single : A 5 ASN : amide:sc= -0.595 K(o=-0.6,f=-7.2!) USER MOD Single : A 6 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-4) USER MOD Single : A 7 GLN : amide:sc= -0.619 K(o=-0.62,f=0) USER MOD Single : A 8 SER OG : rot 90:sc= 0.552 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -27:sc= 0.613 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.101 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 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0595 X(o=-0.06,f=-0.28) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0331 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -135:sc= -0.534 (180deg=-1.83!) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= 0.806 (180deg=0.456) USER MOD Single : A 28 TYR OH : rot 41:sc= 1.2 USER MOD Single : A 32 HIS : no HD1:sc= -0.333 X(o=-0.33,f=-0.33) USER MOD Single : A 35 THR OG1 : rot 5:sc= 0.435 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.103 K(o=-0.1,f=-0.69) USER MOD Single : A 56 GLN : amide:sc= -1 K(o=-1,f=-3.1) USER MOD Single : A 57 SER OG : rot 180:sc= -0.26 USER MOD Single : A 59 LYS NZ :NH3+ 163:sc= 1.17 (180deg=0.855) USER MOD Single : A 61 ASN : amide:sc= 1.85 K(o=1.9,f=-11!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.482 4.842 11.736 1.00 0.74 N ATOM 2 CA ARG A 1 -3.537 5.555 10.850 1.00 0.45 C ATOM 3 C ARG A 1 -4.187 5.601 9.462 1.00 0.43 C ATOM 4 O ARG A 1 -4.965 4.693 9.204 1.00 0.83 O ATOM 5 CB ARG A 1 -2.173 4.832 10.886 1.00 0.73 C ATOM 6 CG ARG A 1 -1.034 5.751 11.358 1.00 1.96 C ATOM 7 CD ARG A 1 -0.464 6.530 10.173 1.00 0.81 C ATOM 8 NE ARG A 1 0.484 5.701 9.410 1.00 1.04 N ATOM 9 CZ ARG A 1 0.535 5.608 8.077 1.00 2.79 C ATOM 10 NH1 ARG A 1 -0.349 6.257 7.326 1.00 4.01 N ATOM 11 NH2 ARG A 1 1.469 4.854 7.499 1.00 3.48 N ATOM 0 H1 ARG A 1 -3.994 4.561 12.610 1.00 0.74 H new ATOM 0 H2 ARG A 1 -5.278 5.469 11.971 1.00 0.74 H new ATOM 0 H3 ARG A 1 -4.840 3.994 11.251 1.00 0.74 H new ATOM 0 HA ARG A 1 -3.337 6.579 11.165 1.00 0.45 H new ATOM 0 HB2 ARG A 1 -2.239 3.970 11.550 1.00 0.73 H new ATOM 0 HB3 ARG A 1 -1.940 4.451 9.891 1.00 0.73 H new ATOM 0 HG2 ARG A 1 -1.404 6.443 12.114 1.00 1.96 H new ATOM 0 HG3 ARG A 1 -0.248 5.158 11.826 1.00 1.96 H new ATOM 0 HD2 ARG A 1 -1.275 6.856 9.522 1.00 0.81 H new ATOM 0 HD3 ARG A 1 0.038 7.429 10.531 1.00 0.81 H new ATOM 0 HE ARG A 1 1.158 5.152 9.943 1.00 1.04 H new ATOM 0 HH11 ARG A 1 -1.070 6.829 7.766 1.00 4.01 H new ATOM 0 HH12 ARG A 1 -0.306 6.183 6.310 1.00 4.01 H new ATOM 0 HH21 ARG A 1 2.144 4.349 8.073 1.00 3.48 H new ATOM 0 HH22 ARG A 1 1.509 4.782 6.482 1.00 3.48 H new ATOM 25 N ILE A 2 -4.014 6.637 8.624 1.00 0.34 N ATOM 26 CA ILE A 2 -4.848 6.819 7.433 1.00 0.39 C ATOM 27 C ILE A 2 -3.988 6.680 6.183 1.00 0.50 C ATOM 28 O ILE A 2 -2.906 7.260 6.092 1.00 0.62 O ATOM 29 CB ILE A 2 -5.565 8.182 7.439 1.00 0.46 C ATOM 30 CG1 ILE A 2 -6.581 8.329 8.595 1.00 0.66 C ATOM 31 CG2 ILE A 2 -6.375 8.370 6.139 1.00 0.62 C ATOM 32 CD1 ILE A 2 -5.973 8.577 9.979 1.00 1.72 C ATOM 0 H ILE A 2 -3.304 7.358 8.753 1.00 0.34 H new ATOM 0 HA ILE A 2 -5.618 6.047 7.437 1.00 0.39 H new ATOM 0 HB ILE A 2 -4.772 8.922 7.548 1.00 0.46 H new ATOM 0 HG12 ILE A 2 -7.255 9.153 8.361 1.00 0.66 H new ATOM 0 HG13 ILE A 2 -7.187 7.424 8.640 1.00 0.66 H new ATOM 0 HG21 ILE A 2 -6.876 9.338 6.159 1.00 0.62 H new ATOM 0 HG22 ILE A 2 -5.703 8.327 5.282 1.00 0.62 H new ATOM 0 HG23 ILE A 2 -7.119 7.578 6.056 1.00 0.62 H new ATOM 0 HD11 ILE A 2 -6.771 8.665 10.716 1.00 1.72 H new ATOM 0 HD12 ILE A 2 -5.323 7.744 10.245 1.00 1.72 H new ATOM 0 HD13 ILE A 2 -5.392 9.499 9.961 1.00 1.72 H new ATOM 44 N CYS A 3 -4.482 5.945 5.188 1.00 0.57 N ATOM 45 CA CYS A 3 -3.737 5.721 3.959 1.00 0.70 C ATOM 46 C CYS A 3 -4.658 5.548 2.769 1.00 0.55 C ATOM 47 O CYS A 3 -5.884 5.524 2.910 1.00 0.64 O ATOM 48 CB CYS A 3 -2.777 4.540 4.123 1.00 0.98 C ATOM 49 SG CYS A 3 -1.118 5.083 4.570 1.00 1.96 S ATOM 0 H CYS A 3 -5.397 5.495 5.213 1.00 0.57 H new ATOM 0 HA CYS A 3 -3.138 6.609 3.757 1.00 0.70 H new ATOM 0 HB2 CYS A 3 -3.158 3.866 4.890 1.00 0.98 H new ATOM 0 HB3 CYS A 3 -2.736 3.973 3.193 1.00 0.98 H new ATOM 54 N TYR A 4 -4.030 5.462 1.596 1.00 0.49 N ATOM 55 CA TYR A 4 -4.686 5.203 0.336 1.00 0.60 C ATOM 56 C TYR A 4 -4.911 3.699 0.202 1.00 0.57 C ATOM 57 O TYR A 4 -4.065 2.890 0.579 1.00 0.57 O ATOM 58 CB TYR A 4 -3.795 5.728 -0.791 1.00 0.83 C ATOM 59 CG TYR A 4 -3.754 7.238 -0.939 1.00 0.89 C ATOM 60 CD1 TYR A 4 -4.930 7.952 -1.238 1.00 1.83 C ATOM 61 CD2 TYR A 4 -2.531 7.928 -0.848 1.00 2.33 C ATOM 62 CE1 TYR A 4 -4.884 9.337 -1.462 1.00 1.89 C ATOM 63 CE2 TYR A 4 -2.484 9.308 -1.104 1.00 2.44 C ATOM 64 CZ TYR A 4 -3.659 10.019 -1.379 1.00 1.27 C ATOM 65 OH TYR A 4 -3.610 11.370 -1.549 1.00 1.52 O ATOM 0 H TYR A 4 -3.020 5.576 1.505 1.00 0.49 H new ATOM 0 HA TYR A 4 -5.652 5.705 0.284 1.00 0.60 H new ATOM 0 HB2 TYR A 4 -2.779 5.368 -0.626 1.00 0.83 H new ATOM 0 HB3 TYR A 4 -4.137 5.297 -1.732 1.00 0.83 H new ATOM 0 HD1 TYR A 4 -5.874 7.431 -1.295 1.00 1.83 H new ATOM 0 HD2 TYR A 4 -1.629 7.397 -0.582 1.00 2.33 H new ATOM 0 HE1 TYR A 4 -5.789 9.877 -1.698 1.00 1.89 H new ATOM 0 HE2 TYR A 4 -1.536 9.824 -1.089 1.00 2.44 H new ATOM 0 HH TYR A 4 -3.311 11.574 -2.460 1.00 1.52 H new ATOM 75 N ASN A 5 -6.080 3.345 -0.327 1.00 0.58 N ATOM 76 CA ASN A 5 -6.597 1.979 -0.407 1.00 0.58 C ATOM 77 C ASN A 5 -7.426 1.890 -1.699 1.00 0.66 C ATOM 78 O ASN A 5 -8.383 1.127 -1.784 1.00 1.04 O ATOM 79 CB ASN A 5 -7.402 1.630 0.878 1.00 0.81 C ATOM 80 CG ASN A 5 -7.569 2.832 1.794 1.00 2.28 C ATOM 81 OD1 ASN A 5 -8.304 3.751 1.454 1.00 2.68 O ATOM 82 ND2 ASN A 5 -6.828 2.880 2.901 1.00 3.82 N ATOM 0 H ASN A 5 -6.720 4.030 -0.729 1.00 0.58 H new ATOM 0 HA ASN A 5 -5.798 1.239 -0.453 1.00 0.58 H new ATOM 0 HB2 ASN A 5 -8.384 1.250 0.597 1.00 0.81 H new ATOM 0 HB3 ASN A 5 -6.893 0.831 1.418 1.00 0.81 H new ATOM 0 HD21 ASN A 5 -6.860 3.704 3.501 1.00 3.82 H new ATOM 0 HD22 ASN A 5 -6.229 2.092 3.148 1.00 3.82 H new ATOM 89 N HIS A 6 -7.058 2.697 -2.711 1.00 0.61 N ATOM 90 CA HIS A 6 -7.686 2.706 -4.025 1.00 0.69 C ATOM 91 C HIS A 6 -6.880 1.901 -5.027 1.00 0.60 C ATOM 92 O HIS A 6 -5.689 2.151 -5.232 1.00 0.68 O ATOM 93 CB HIS A 6 -7.903 4.113 -4.589 1.00 0.81 C ATOM 94 CG HIS A 6 -6.688 5.018 -4.634 1.00 0.80 C ATOM 95 ND1 HIS A 6 -6.066 5.517 -5.769 1.00 1.71 N ATOM 96 CD2 HIS A 6 -6.055 5.550 -3.550 1.00 1.14 C ATOM 97 CE1 HIS A 6 -5.050 6.314 -5.367 1.00 1.38 C ATOM 98 NE2 HIS A 6 -5.037 6.351 -4.020 1.00 0.81 N ATOM 0 H HIS A 6 -6.298 3.372 -2.626 1.00 0.61 H new ATOM 0 HA HIS A 6 -8.665 2.250 -3.874 1.00 0.69 H new ATOM 0 HB2 HIS A 6 -8.295 4.018 -5.601 1.00 0.81 H new ATOM 0 HB3 HIS A 6 -8.673 4.604 -3.994 1.00 0.81 H new ATOM 0 HD2 HIS A 6 -6.305 5.376 -2.514 1.00 1.14 H new ATOM 0 HE1 HIS A 6 -4.363 6.835 -6.018 1.00 1.38 H new ATOM 0 HE2 HIS A 6 -4.383 6.883 -3.445 1.00 0.81 H new ATOM 107 N GLN A 7 -7.603 1.012 -5.698 1.00 0.92 N ATOM 108 CA GLN A 7 -7.132 0.229 -6.824 1.00 0.86 C ATOM 109 C GLN A 7 -6.941 1.160 -8.030 1.00 0.90 C ATOM 110 O GLN A 7 -7.339 2.329 -7.996 1.00 1.22 O ATOM 111 CB GLN A 7 -8.163 -0.889 -7.071 1.00 1.20 C ATOM 112 CG GLN A 7 -7.787 -1.936 -8.134 1.00 1.73 C ATOM 113 CD GLN A 7 -8.855 -3.007 -8.361 1.00 2.28 C ATOM 114 OE1 GLN A 7 -8.870 -3.644 -9.409 1.00 3.08 O ATOM 115 NE2 GLN A 7 -9.789 -3.194 -7.432 1.00 2.81 N ATOM 0 H GLN A 7 -8.574 0.812 -5.459 1.00 0.92 H new ATOM 0 HA GLN A 7 -6.166 -0.239 -6.636 1.00 0.86 H new ATOM 0 HB2 GLN A 7 -8.340 -1.406 -6.128 1.00 1.20 H new ATOM 0 HB3 GLN A 7 -9.106 -0.427 -7.363 1.00 1.20 H new ATOM 0 HG2 GLN A 7 -7.593 -1.426 -9.078 1.00 1.73 H new ATOM 0 HG3 GLN A 7 -6.858 -2.422 -7.837 1.00 1.73 H new ATOM 0 HE21 GLN A 7 -9.762 -2.656 -6.566 1.00 2.81 H new ATOM 0 HE22 GLN A 7 -10.532 -3.876 -7.586 1.00 2.81 H new ATOM 124 N SER A 8 -6.362 0.651 -9.117 1.00 0.87 N ATOM 125 CA SER A 8 -6.426 1.261 -10.438 1.00 1.15 C ATOM 126 C SER A 8 -7.878 1.332 -10.929 1.00 1.66 C ATOM 127 O SER A 8 -8.280 0.566 -11.802 1.00 1.99 O ATOM 128 CB SER A 8 -5.550 0.483 -11.414 1.00 1.06 C ATOM 129 OG SER A 8 -5.574 -0.887 -11.070 1.00 2.08 O ATOM 0 H SER A 8 -5.825 -0.216 -9.100 1.00 0.87 H new ATOM 0 HA SER A 8 -6.047 2.281 -10.377 1.00 1.15 H new ATOM 0 HB2 SER A 8 -5.910 0.620 -12.434 1.00 1.06 H new ATOM 0 HB3 SER A 8 -4.528 0.860 -11.384 1.00 1.06 H new ATOM 0 HG SER A 8 -6.309 -1.330 -11.543 1.00 2.08 H new ATOM 135 N THR A 9 -8.659 2.255 -10.373 1.00 2.34 N ATOM 136 CA THR A 9 -10.038 2.514 -10.765 1.00 2.91 C ATOM 137 C THR A 9 -10.325 4.005 -10.575 1.00 1.92 C ATOM 138 O THR A 9 -11.058 4.421 -9.684 1.00 2.83 O ATOM 139 CB THR A 9 -11.001 1.538 -10.058 1.00 4.36 C ATOM 140 OG1 THR A 9 -12.302 1.665 -10.597 1.00 5.37 O ATOM 141 CG2 THR A 9 -11.051 1.668 -8.531 1.00 5.88 C ATOM 0 H THR A 9 -8.339 2.859 -9.616 1.00 2.34 H new ATOM 0 HA THR A 9 -10.205 2.310 -11.823 1.00 2.91 H new ATOM 0 HB THR A 9 -10.597 0.544 -10.250 1.00 4.36 H new ATOM 0 HG1 THR A 9 -12.906 1.041 -10.144 1.00 5.37 H new ATOM 0 HG21 THR A 9 -11.755 0.941 -8.127 1.00 5.88 H new ATOM 0 HG22 THR A 9 -10.060 1.482 -8.117 1.00 5.88 H new ATOM 0 HG23 THR A 9 -11.374 2.674 -8.262 1.00 5.88 H new ATOM 149 N THR A 10 -9.693 4.818 -11.427 1.00 1.50 N ATOM 150 CA THR A 10 -9.923 6.253 -11.485 1.00 2.24 C ATOM 151 C THR A 10 -9.671 6.933 -10.137 1.00 1.77 C ATOM 152 O THR A 10 -8.635 6.729 -9.500 1.00 1.39 O ATOM 153 CB THR A 10 -11.248 6.581 -12.219 1.00 3.87 C ATOM 154 OG1 THR A 10 -12.382 6.482 -11.385 1.00 4.58 O ATOM 155 CG2 THR A 10 -11.459 5.691 -13.451 1.00 4.17 C ATOM 0 H THR A 10 -9.001 4.488 -12.100 1.00 1.50 H new ATOM 0 HA THR A 10 -9.169 6.721 -12.118 1.00 2.24 H new ATOM 0 HB THR A 10 -11.144 7.619 -12.534 1.00 3.87 H new ATOM 0 HG1 THR A 10 -12.202 5.845 -10.663 1.00 4.58 H new ATOM 0 HG21 THR A 10 -12.399 5.956 -13.934 1.00 4.17 H new ATOM 0 HG22 THR A 10 -10.637 5.838 -14.151 1.00 4.17 H new ATOM 0 HG23 THR A 10 -11.491 4.646 -13.144 1.00 4.17 H new ATOM 163 N ARG A 11 -10.593 7.812 -9.778 1.00 2.02 N ATOM 164 CA ARG A 11 -10.546 8.702 -8.629 1.00 1.93 C ATOM 165 C ARG A 11 -10.175 7.952 -7.343 1.00 1.49 C ATOM 166 O ARG A 11 -10.694 6.879 -7.047 1.00 1.57 O ATOM 167 CB ARG A 11 -11.881 9.451 -8.497 1.00 2.46 C ATOM 168 CG ARG A 11 -11.844 10.579 -7.451 1.00 2.60 C ATOM 169 CD ARG A 11 -10.968 11.768 -7.888 1.00 4.39 C ATOM 170 NE ARG A 11 -10.026 12.170 -6.827 1.00 5.57 N ATOM 171 CZ ARG A 11 -9.041 13.074 -6.976 1.00 7.24 C ATOM 172 NH1 ARG A 11 -8.874 13.695 -8.149 1.00 8.06 N ATOM 173 NH2 ARG A 11 -8.224 13.347 -5.952 1.00 8.55 N ATOM 0 H ARG A 11 -11.451 7.930 -10.317 1.00 2.02 H new ATOM 0 HA ARG A 11 -9.757 9.436 -8.789 1.00 1.93 H new ATOM 0 HB2 ARG A 11 -12.151 9.872 -9.466 1.00 2.46 H new ATOM 0 HB3 ARG A 11 -12.663 8.741 -8.228 1.00 2.46 H new ATOM 0 HG2 ARG A 11 -12.859 10.930 -7.266 1.00 2.60 H new ATOM 0 HG3 ARG A 11 -11.467 10.182 -6.508 1.00 2.60 H new ATOM 0 HD2 ARG A 11 -10.412 11.500 -8.786 1.00 4.39 H new ATOM 0 HD3 ARG A 11 -11.605 12.613 -8.148 1.00 4.39 H new ATOM 0 HE ARG A 11 -10.129 11.730 -5.913 1.00 5.57 H new ATOM 0 HH11 ARG A 11 -9.494 13.483 -8.931 1.00 8.06 H new ATOM 0 HH12 ARG A 11 -8.127 14.380 -8.261 1.00 8.06 H new ATOM 0 HH21 ARG A 11 -8.348 12.870 -5.059 1.00 8.55 H new ATOM 0 HH22 ARG A 11 -7.477 14.032 -6.064 1.00 8.55 H new ATOM 187 N ALA A 12 -9.250 8.535 -6.578 1.00 1.31 N ATOM 188 CA ALA A 12 -8.702 7.926 -5.378 1.00 1.11 C ATOM 189 C ALA A 12 -9.700 7.898 -4.219 1.00 0.98 C ATOM 190 O ALA A 12 -10.628 8.703 -4.180 1.00 1.25 O ATOM 191 CB ALA A 12 -7.450 8.704 -4.980 1.00 1.37 C ATOM 0 H ALA A 12 -8.860 9.455 -6.782 1.00 1.31 H new ATOM 0 HA ALA A 12 -8.463 6.886 -5.598 1.00 1.11 H new ATOM 0 HB1 ALA A 12 -7.020 8.265 -4.080 1.00 1.37 H new ATOM 0 HB2 ALA A 12 -6.721 8.660 -5.789 1.00 1.37 H new ATOM 0 HB3 ALA A 12 -7.714 9.744 -4.786 1.00 1.37 H new ATOM 197 N THR A 13 -9.455 7.007 -3.252 1.00 0.78 N ATOM 198 CA THR A 13 -10.198 6.883 -2.009 1.00 0.72 C ATOM 199 C THR A 13 -9.178 6.662 -0.887 1.00 0.63 C ATOM 200 O THR A 13 -8.061 6.211 -1.153 1.00 0.68 O ATOM 201 CB THR A 13 -11.195 5.715 -2.101 1.00 0.83 C ATOM 202 OG1 THR A 13 -10.506 4.506 -2.347 1.00 0.87 O ATOM 203 CG2 THR A 13 -12.221 5.926 -3.219 1.00 1.05 C ATOM 0 H THR A 13 -8.699 6.326 -3.325 1.00 0.78 H new ATOM 0 HA THR A 13 -10.780 7.783 -1.808 1.00 0.72 H new ATOM 0 HB THR A 13 -11.721 5.668 -1.148 1.00 0.83 H new ATOM 0 HG1 THR A 13 -11.149 3.768 -2.402 1.00 0.87 H new ATOM 0 HG21 THR A 13 -12.906 5.078 -3.249 1.00 1.05 H new ATOM 0 HG22 THR A 13 -12.783 6.840 -3.029 1.00 1.05 H new ATOM 0 HG23 THR A 13 -11.705 6.010 -4.175 1.00 1.05 H new ATOM 211 N THR A 14 -9.539 7.015 0.347 1.00 0.62 N ATOM 212 CA THR A 14 -8.685 6.928 1.523 1.00 0.67 C ATOM 213 C THR A 14 -9.449 6.215 2.631 1.00 0.75 C ATOM 214 O THR A 14 -10.678 6.299 2.668 1.00 0.94 O ATOM 215 CB THR A 14 -8.329 8.346 1.986 1.00 0.91 C ATOM 216 OG1 THR A 14 -9.492 9.152 2.005 1.00 1.03 O ATOM 217 CG2 THR A 14 -7.310 8.993 1.050 1.00 1.00 C ATOM 0 H THR A 14 -10.467 7.382 0.558 1.00 0.62 H new ATOM 0 HA THR A 14 -7.774 6.378 1.287 1.00 0.67 H new ATOM 0 HB THR A 14 -7.900 8.270 2.985 1.00 0.91 H new ATOM 0 HG1 THR A 14 -9.259 10.056 2.303 1.00 1.03 H new ATOM 0 HG21 THR A 14 -7.077 9.997 1.404 1.00 1.00 H new ATOM 0 HG22 THR A 14 -6.399 8.394 1.033 1.00 1.00 H new ATOM 0 HG23 THR A 14 -7.725 9.050 0.044 1.00 1.00 H new ATOM 225 N LYS A 15 -8.737 5.564 3.554 1.00 0.74 N ATOM 226 CA LYS A 15 -9.351 4.817 4.639 1.00 0.73 C ATOM 227 C LYS A 15 -8.316 4.581 5.731 1.00 0.52 C ATOM 228 O LYS A 15 -7.120 4.812 5.531 1.00 0.51 O ATOM 229 CB LYS A 15 -9.952 3.498 4.118 1.00 0.91 C ATOM 230 CG LYS A 15 -11.096 2.934 4.970 1.00 1.76 C ATOM 231 CD LYS A 15 -12.208 2.352 4.080 1.00 2.50 C ATOM 232 CE LYS A 15 -13.490 2.020 4.862 1.00 3.69 C ATOM 233 NZ LYS A 15 -13.291 0.966 5.878 1.00 3.84 N ATOM 0 H LYS A 15 -7.717 5.544 3.564 1.00 0.74 H new ATOM 0 HA LYS A 15 -10.174 5.392 5.064 1.00 0.73 H new ATOM 0 HB2 LYS A 15 -10.317 3.657 3.103 1.00 0.91 H new ATOM 0 HB3 LYS A 15 -9.160 2.752 4.059 1.00 0.91 H new ATOM 0 HG2 LYS A 15 -10.713 2.159 5.633 1.00 1.76 H new ATOM 0 HG3 LYS A 15 -11.506 3.721 5.603 1.00 1.76 H new ATOM 0 HD2 LYS A 15 -12.445 3.065 3.290 1.00 2.50 H new ATOM 0 HD3 LYS A 15 -11.841 1.448 3.594 1.00 2.50 H new ATOM 0 HE2 LYS A 15 -13.855 2.923 5.351 1.00 3.69 H new ATOM 0 HE3 LYS A 15 -14.263 1.701 4.163 1.00 3.69 H new ATOM 0 HZ1 LYS A 15 -14.188 0.786 6.372 1.00 3.84 H new ATOM 0 HZ2 LYS A 15 -12.970 0.093 5.414 1.00 3.84 H new ATOM 0 HZ3 LYS A 15 -12.574 1.277 6.565 1.00 3.84 H new ATOM 247 N SER A 16 -8.813 4.143 6.888 1.00 0.51 N ATOM 248 CA SER A 16 -8.015 3.936 8.086 1.00 0.43 C ATOM 249 C SER A 16 -7.387 2.538 8.088 1.00 0.47 C ATOM 250 O SER A 16 -7.847 1.641 7.383 1.00 0.74 O ATOM 251 CB SER A 16 -8.846 4.207 9.348 1.00 0.59 C ATOM 252 OG SER A 16 -7.996 4.422 10.464 1.00 0.66 O ATOM 0 H SER A 16 -9.800 3.919 7.016 1.00 0.51 H new ATOM 0 HA SER A 16 -7.194 4.652 8.086 1.00 0.43 H new ATOM 0 HB2 SER A 16 -9.480 5.080 9.193 1.00 0.59 H new ATOM 0 HB3 SER A 16 -9.507 3.363 9.544 1.00 0.59 H new ATOM 0 HG SER A 16 -8.540 4.595 11.261 1.00 0.66 H new ATOM 258 N CYS A 17 -6.328 2.394 8.881 1.00 0.42 N ATOM 259 CA CYS A 17 -5.395 1.278 8.953 1.00 0.70 C ATOM 260 C CYS A 17 -4.920 1.178 10.403 1.00 0.57 C ATOM 261 O CYS A 17 -4.692 2.220 11.034 1.00 0.50 O ATOM 262 CB CYS A 17 -4.211 1.593 8.040 1.00 1.06 C ATOM 263 SG CYS A 17 -2.672 0.679 8.316 1.00 2.32 S ATOM 0 H CYS A 17 -6.081 3.124 9.550 1.00 0.42 H new ATOM 0 HA CYS A 17 -5.855 0.340 8.641 1.00 0.70 H new ATOM 0 HB2 CYS A 17 -4.525 1.419 7.011 1.00 1.06 H new ATOM 0 HB3 CYS A 17 -3.991 2.657 8.131 1.00 1.06 H new ATOM 268 N GLU A 20 -4.829 -0.045 10.939 1.00 0.71 N ATOM 269 CA GLU A 20 -4.416 -0.288 12.311 1.00 0.78 C ATOM 270 C GLU A 20 -2.888 -0.244 12.436 1.00 0.69 C ATOM 271 O GLU A 20 -2.379 0.437 13.326 1.00 0.79 O ATOM 272 CB GLU A 20 -5.082 -1.560 12.854 1.00 1.07 C ATOM 273 CG GLU A 20 -4.845 -2.839 12.044 1.00 1.23 C ATOM 274 CD GLU A 20 -5.731 -3.957 12.572 1.00 2.12 C ATOM 275 OE1 GLU A 20 -5.402 -4.477 13.660 1.00 2.73 O ATOM 276 OE2 GLU A 20 -6.755 -4.228 11.907 1.00 3.21 O ATOM 0 H GLU A 20 -5.044 -0.897 10.421 1.00 0.71 H new ATOM 0 HA GLU A 20 -4.769 0.516 12.957 1.00 0.78 H new ATOM 0 HB2 GLU A 20 -4.727 -1.726 13.871 1.00 1.07 H new ATOM 0 HB3 GLU A 20 -6.156 -1.386 12.916 1.00 1.07 H new ATOM 0 HG2 GLU A 20 -5.061 -2.658 10.991 1.00 1.23 H new ATOM 0 HG3 GLU A 20 -3.797 -3.132 12.109 1.00 1.23 H new ATOM 283 N GLU A 21 -2.149 -0.901 11.534 1.00 0.61 N ATOM 284 CA GLU A 21 -0.704 -0.760 11.451 1.00 0.51 C ATOM 285 C GLU A 21 -0.298 0.707 11.294 1.00 0.51 C ATOM 286 O GLU A 21 -1.066 1.557 10.841 1.00 0.58 O ATOM 287 CB GLU A 21 -0.121 -1.548 10.266 1.00 0.52 C ATOM 288 CG GLU A 21 -0.217 -3.075 10.367 1.00 0.81 C ATOM 289 CD GLU A 21 -1.521 -3.661 9.840 1.00 2.27 C ATOM 290 OE1 GLU A 21 -2.545 -2.947 9.908 1.00 3.69 O ATOM 291 OE2 GLU A 21 -1.456 -4.807 9.351 1.00 2.96 O ATOM 0 H GLU A 21 -2.542 -1.543 10.845 1.00 0.61 H new ATOM 0 HA GLU A 21 -0.305 -1.159 12.383 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -0.631 -1.230 9.357 1.00 0.52 H new ATOM 0 HB3 GLU A 21 0.928 -1.276 10.154 1.00 0.52 H new ATOM 0 HG2 GLU A 21 0.614 -3.516 9.816 1.00 0.81 H new ATOM 0 HG3 GLU A 21 -0.098 -3.366 11.411 1.00 0.81 H new ATOM 298 N ASN A 22 0.962 0.992 11.626 1.00 0.52 N ATOM 299 CA ASN A 22 1.527 2.321 11.458 1.00 0.59 C ATOM 300 C ASN A 22 2.132 2.521 10.065 1.00 0.49 C ATOM 301 O ASN A 22 2.341 3.663 9.658 1.00 0.54 O ATOM 302 CB ASN A 22 2.543 2.608 12.565 1.00 0.88 C ATOM 303 CG ASN A 22 2.935 4.083 12.541 1.00 1.99 C ATOM 304 OD1 ASN A 22 2.128 4.944 12.875 1.00 3.55 O ATOM 305 ND2 ASN A 22 4.156 4.399 12.125 1.00 2.03 N ATOM 0 H ASN A 22 1.612 0.309 12.016 1.00 0.52 H new ATOM 0 HA ASN A 22 0.715 3.043 11.543 1.00 0.59 H new ATOM 0 HB2 ASN A 22 2.119 2.351 13.536 1.00 0.88 H new ATOM 0 HB3 ASN A 22 3.427 1.985 12.429 1.00 0.88 H new ATOM 0 HD21 ASN A 22 4.441 5.377 12.078 1.00 2.03 H new ATOM 0 HD22 ASN A 22 4.808 3.664 11.853 1.00 2.03 H new ATOM 312 N SER A 23 2.420 1.445 9.325 1.00 0.46 N ATOM 313 CA SER A 23 2.948 1.480 7.962 1.00 0.46 C ATOM 314 C SER A 23 1.826 1.335 6.931 1.00 0.45 C ATOM 315 O SER A 23 0.682 1.052 7.285 1.00 0.40 O ATOM 316 CB SER A 23 4.000 0.374 7.801 1.00 0.53 C ATOM 317 OG SER A 23 3.693 -0.742 8.619 1.00 1.07 O ATOM 0 H SER A 23 2.287 0.495 9.672 1.00 0.46 H new ATOM 0 HA SER A 23 3.419 2.447 7.785 1.00 0.46 H new ATOM 0 HB2 SER A 23 4.048 0.062 6.758 1.00 0.53 H new ATOM 0 HB3 SER A 23 4.984 0.762 8.064 1.00 0.53 H new ATOM 0 HG SER A 23 4.376 -1.434 8.498 1.00 1.07 H new ATOM 323 N CYS A 24 2.161 1.556 5.656 1.00 0.52 N ATOM 324 CA CYS A 24 1.288 1.333 4.508 1.00 0.54 C ATOM 325 C CYS A 24 2.123 0.909 3.311 1.00 0.47 C ATOM 326 O CYS A 24 3.272 1.337 3.220 1.00 0.40 O ATOM 327 CB CYS A 24 0.541 2.608 4.131 1.00 0.61 C ATOM 328 SG CYS A 24 -0.338 3.408 5.470 1.00 0.88 S ATOM 0 H CYS A 24 3.081 1.907 5.390 1.00 0.52 H new ATOM 0 HA CYS A 24 0.570 0.559 4.779 1.00 0.54 H new ATOM 0 HB2 CYS A 24 1.255 3.317 3.713 1.00 0.61 H new ATOM 0 HB3 CYS A 24 -0.172 2.371 3.341 1.00 0.61 H new ATOM 333 N TYR A 25 1.544 0.132 2.386 1.00 0.58 N ATOM 334 CA TYR A 25 2.167 -0.321 1.151 1.00 0.48 C ATOM 335 C TYR A 25 1.375 0.039 -0.110 1.00 0.39 C ATOM 336 O TYR A 25 0.170 0.303 -0.087 1.00 0.44 O ATOM 337 CB TYR A 25 2.479 -1.825 1.194 1.00 0.55 C ATOM 338 CG TYR A 25 1.285 -2.733 0.964 1.00 0.55 C ATOM 339 CD1 TYR A 25 0.927 -3.150 -0.332 1.00 1.74 C ATOM 340 CD2 TYR A 25 0.528 -3.166 2.060 1.00 1.82 C ATOM 341 CE1 TYR A 25 -0.216 -3.944 -0.526 1.00 1.69 C ATOM 342 CE2 TYR A 25 -0.543 -4.056 1.877 1.00 1.92 C ATOM 343 CZ TYR A 25 -0.938 -4.418 0.581 1.00 0.73 C ATOM 344 OH TYR A 25 -2.062 -5.168 0.403 1.00 0.87 O ATOM 0 H TYR A 25 0.588 -0.208 2.489 1.00 0.58 H new ATOM 0 HA TYR A 25 3.107 0.227 1.083 1.00 0.48 H new ATOM 0 HB2 TYR A 25 3.235 -2.046 0.441 1.00 0.55 H new ATOM 0 HB3 TYR A 25 2.916 -2.063 2.164 1.00 0.55 H new ATOM 0 HD1 TYR A 25 1.532 -2.859 -1.178 1.00 1.74 H new ATOM 0 HD2 TYR A 25 0.769 -2.813 3.052 1.00 1.82 H new ATOM 0 HE1 TYR A 25 -0.539 -4.190 -1.527 1.00 1.69 H new ATOM 0 HE2 TYR A 25 -1.062 -4.461 2.733 1.00 1.92 H new ATOM 0 HH TYR A 25 -2.434 -5.412 1.276 1.00 0.87 H new ATOM 354 N LYS A 26 2.098 0.011 -1.228 1.00 0.33 N ATOM 355 CA LYS A 26 1.629 0.135 -2.590 1.00 0.29 C ATOM 356 C LYS A 26 2.083 -1.137 -3.306 1.00 0.30 C ATOM 357 O LYS A 26 3.200 -1.593 -3.061 1.00 0.47 O ATOM 358 CB LYS A 26 2.304 1.368 -3.197 1.00 0.46 C ATOM 359 CG LYS A 26 1.776 1.724 -4.588 1.00 0.84 C ATOM 360 CD LYS A 26 2.752 2.710 -5.238 1.00 1.47 C ATOM 361 CE LYS A 26 2.246 3.219 -6.596 1.00 1.16 C ATOM 362 NZ LYS A 26 2.189 4.694 -6.627 1.00 1.93 N ATOM 0 H LYS A 26 3.110 -0.109 -1.192 1.00 0.33 H new ATOM 0 HA LYS A 26 0.548 0.250 -2.669 1.00 0.29 H new ATOM 0 HB2 LYS A 26 2.157 2.219 -2.532 1.00 0.46 H new ATOM 0 HB3 LYS A 26 3.378 1.193 -3.258 1.00 0.46 H new ATOM 0 HG2 LYS A 26 1.681 0.826 -5.199 1.00 0.84 H new ATOM 0 HG3 LYS A 26 0.783 2.166 -4.515 1.00 0.84 H new ATOM 0 HD2 LYS A 26 2.908 3.557 -4.570 1.00 1.47 H new ATOM 0 HD3 LYS A 26 3.720 2.226 -5.371 1.00 1.47 H new ATOM 0 HE2 LYS A 26 2.903 2.861 -7.389 1.00 1.16 H new ATOM 0 HE3 LYS A 26 1.255 2.810 -6.794 1.00 1.16 H new ATOM 0 HZ1 LYS A 26 1.289 4.998 -7.051 1.00 1.93 H new ATOM 0 HZ2 LYS A 26 2.258 5.065 -5.658 1.00 1.93 H new ATOM 0 HZ3 LYS A 26 2.980 5.060 -7.194 1.00 1.93 H new ATOM 376 N LYS A 27 1.229 -1.694 -4.166 1.00 0.36 N ATOM 377 CA LYS A 27 1.453 -2.871 -4.994 1.00 0.45 C ATOM 378 C LYS A 27 1.153 -2.473 -6.442 1.00 0.44 C ATOM 379 O LYS A 27 0.124 -1.848 -6.699 1.00 0.55 O ATOM 380 CB LYS A 27 0.499 -3.990 -4.530 1.00 0.74 C ATOM 381 CG LYS A 27 1.241 -5.140 -3.836 1.00 1.28 C ATOM 382 CD LYS A 27 1.652 -6.230 -4.837 1.00 1.89 C ATOM 383 CE LYS A 27 0.611 -7.362 -4.930 1.00 2.49 C ATOM 384 NZ LYS A 27 -0.583 -6.983 -5.712 1.00 3.25 N ATOM 0 H LYS A 27 0.298 -1.304 -4.309 1.00 0.36 H new ATOM 0 HA LYS A 27 2.478 -3.233 -4.913 1.00 0.45 H new ATOM 0 HB2 LYS A 27 -0.240 -3.573 -3.846 1.00 0.74 H new ATOM 0 HB3 LYS A 27 -0.046 -4.379 -5.390 1.00 0.74 H new ATOM 0 HG2 LYS A 27 2.128 -4.752 -3.334 1.00 1.28 H new ATOM 0 HG3 LYS A 27 0.603 -5.574 -3.066 1.00 1.28 H new ATOM 0 HD2 LYS A 27 1.788 -5.783 -5.822 1.00 1.89 H new ATOM 0 HD3 LYS A 27 2.614 -6.648 -4.541 1.00 1.89 H new ATOM 0 HE2 LYS A 27 1.074 -8.238 -5.385 1.00 2.49 H new ATOM 0 HE3 LYS A 27 0.304 -7.650 -3.924 1.00 2.49 H new ATOM 0 HZ1 LYS A 27 -1.096 -7.841 -6.000 1.00 3.25 H new ATOM 0 HZ2 LYS A 27 -1.205 -6.387 -5.129 1.00 3.25 H new ATOM 0 HZ3 LYS A 27 -0.290 -6.454 -6.558 1.00 3.25 H new ATOM 398 N TYR A 28 2.042 -2.785 -7.386 1.00 0.44 N ATOM 399 CA TYR A 28 1.917 -2.300 -8.745 1.00 0.54 C ATOM 400 C TYR A 28 2.604 -3.251 -9.713 1.00 0.65 C ATOM 401 O TYR A 28 3.708 -3.718 -9.436 1.00 0.78 O ATOM 402 CB TYR A 28 2.530 -0.905 -8.837 1.00 0.61 C ATOM 403 CG TYR A 28 3.895 -0.712 -8.188 1.00 0.63 C ATOM 404 CD1 TYR A 28 4.010 -0.528 -6.798 1.00 2.25 C ATOM 405 CD2 TYR A 28 5.057 -0.684 -8.985 1.00 1.69 C ATOM 406 CE1 TYR A 28 5.272 -0.365 -6.201 1.00 2.34 C ATOM 407 CE2 TYR A 28 6.319 -0.511 -8.387 1.00 1.66 C ATOM 408 CZ TYR A 28 6.431 -0.395 -6.993 1.00 0.85 C ATOM 409 OH TYR A 28 7.667 -0.367 -6.420 1.00 1.05 O ATOM 0 H TYR A 28 2.858 -3.375 -7.225 1.00 0.44 H new ATOM 0 HA TYR A 28 0.863 -2.248 -9.016 1.00 0.54 H new ATOM 0 HB2 TYR A 28 2.614 -0.639 -9.891 1.00 0.61 H new ATOM 0 HB3 TYR A 28 1.835 -0.198 -8.384 1.00 0.61 H new ATOM 0 HD1 TYR A 28 3.121 -0.512 -6.185 1.00 2.25 H new ATOM 0 HD2 TYR A 28 4.979 -0.795 -10.056 1.00 1.69 H new ATOM 0 HE1 TYR A 28 5.350 -0.217 -5.134 1.00 2.34 H new ATOM 0 HE2 TYR A 28 7.205 -0.467 -9.003 1.00 1.66 H new ATOM 0 HH TYR A 28 7.673 -0.943 -5.627 1.00 1.05 H new ATOM 419 N TRP A 29 1.956 -3.544 -10.840 1.00 0.64 N ATOM 420 CA TRP A 29 2.515 -4.410 -11.857 1.00 0.75 C ATOM 421 C TRP A 29 1.809 -4.166 -13.186 1.00 0.64 C ATOM 422 O TRP A 29 0.726 -3.593 -13.204 1.00 0.58 O ATOM 423 CB TRP A 29 2.370 -5.860 -11.418 1.00 0.85 C ATOM 424 CG TRP A 29 0.963 -6.365 -11.340 1.00 0.80 C ATOM 425 CD1 TRP A 29 0.337 -7.005 -12.350 1.00 0.96 C ATOM 426 CD2 TRP A 29 -0.049 -6.181 -10.300 1.00 0.74 C ATOM 427 NE1 TRP A 29 -0.972 -7.242 -12.009 1.00 1.03 N ATOM 428 CE2 TRP A 29 -1.265 -6.782 -10.744 1.00 0.89 C ATOM 429 CE3 TRP A 29 -0.083 -5.533 -9.043 1.00 0.69 C ATOM 430 CZ2 TRP A 29 -2.434 -6.777 -9.970 1.00 0.95 C ATOM 431 CZ3 TRP A 29 -1.281 -5.432 -8.311 1.00 0.80 C ATOM 432 CH2 TRP A 29 -2.431 -6.121 -8.729 1.00 0.88 C ATOM 0 H TRP A 29 1.029 -3.184 -11.066 1.00 0.64 H new ATOM 0 HA TRP A 29 3.575 -4.192 -11.991 1.00 0.75 H new ATOM 0 HB2 TRP A 29 2.927 -6.490 -12.111 1.00 0.85 H new ATOM 0 HB3 TRP A 29 2.835 -5.975 -10.439 1.00 0.85 H new ATOM 0 HD1 TRP A 29 0.796 -7.288 -13.286 1.00 0.96 H new ATOM 0 HE1 TRP A 29 -1.647 -7.703 -12.619 1.00 1.03 H new ATOM 0 HE3 TRP A 29 0.824 -5.109 -8.639 1.00 0.69 H new ATOM 0 HZ2 TRP A 29 -3.326 -7.272 -10.324 1.00 0.95 H new ATOM 0 HZ3 TRP A 29 -1.316 -4.820 -7.422 1.00 0.80 H new ATOM 0 HH2 TRP A 29 -3.308 -6.146 -8.099 1.00 0.88 H new ATOM 443 N ARG A 30 2.448 -4.585 -14.281 1.00 0.78 N ATOM 444 CA ARG A 30 2.022 -4.331 -15.640 1.00 0.85 C ATOM 445 C ARG A 30 1.047 -5.418 -16.094 1.00 0.97 C ATOM 446 O ARG A 30 1.310 -6.597 -15.856 1.00 1.16 O ATOM 447 CB ARG A 30 3.255 -4.323 -16.547 1.00 1.03 C ATOM 448 CG ARG A 30 4.471 -3.621 -15.919 1.00 1.81 C ATOM 449 CD ARG A 30 5.579 -3.364 -16.950 1.00 2.56 C ATOM 450 NE ARG A 30 5.927 -4.569 -17.726 1.00 2.88 N ATOM 451 CZ ARG A 30 6.665 -5.605 -17.293 1.00 3.70 C ATOM 452 NH1 ARG A 30 7.137 -5.617 -16.042 1.00 4.00 N ATOM 453 NH2 ARG A 30 6.927 -6.626 -18.118 1.00 4.93 N ATOM 0 H ARG A 30 3.308 -5.131 -14.232 1.00 0.78 H new ATOM 0 HA ARG A 30 1.516 -3.367 -15.695 1.00 0.85 H new ATOM 0 HB2 ARG A 30 3.524 -5.351 -16.791 1.00 1.03 H new ATOM 0 HB3 ARG A 30 3.004 -3.828 -17.485 1.00 1.03 H new ATOM 0 HG2 ARG A 30 4.157 -2.674 -15.480 1.00 1.81 H new ATOM 0 HG3 ARG A 30 4.865 -4.233 -15.108 1.00 1.81 H new ATOM 0 HD2 ARG A 30 5.258 -2.577 -17.633 1.00 2.56 H new ATOM 0 HD3 ARG A 30 6.469 -2.998 -16.437 1.00 2.56 H new ATOM 0 HE ARG A 30 5.574 -4.621 -18.682 1.00 2.88 H new ATOM 0 HH11 ARG A 30 6.937 -4.839 -15.414 1.00 4.00 H new ATOM 0 HH12 ARG A 30 7.697 -6.405 -15.716 1.00 4.00 H new ATOM 0 HH21 ARG A 30 6.567 -6.616 -19.072 1.00 4.93 H new ATOM 0 HH22 ARG A 30 7.487 -7.414 -17.792 1.00 4.93 H new ATOM 467 N ASP A 31 -0.025 -5.037 -16.792 1.00 1.14 N ATOM 468 CA ASP A 31 -1.052 -5.946 -17.281 1.00 1.44 C ATOM 469 C ASP A 31 -1.535 -5.476 -18.656 1.00 1.71 C ATOM 470 O ASP A 31 -1.027 -4.518 -19.237 1.00 2.72 O ATOM 471 CB ASP A 31 -2.261 -5.963 -16.327 1.00 1.95 C ATOM 472 CG ASP A 31 -1.922 -6.169 -14.860 1.00 3.50 C ATOM 473 OD1 ASP A 31 -1.536 -5.163 -14.225 1.00 4.79 O ATOM 474 OD2 ASP A 31 -2.128 -7.312 -14.387 1.00 4.33 O ATOM 0 H ASP A 31 -0.203 -4.063 -17.036 1.00 1.14 H new ATOM 0 HA ASP A 31 -0.623 -6.946 -17.343 1.00 1.44 H new ATOM 0 HB2 ASP A 31 -2.799 -5.021 -16.431 1.00 1.95 H new ATOM 0 HB3 ASP A 31 -2.941 -6.755 -16.641 1.00 1.95 H new ATOM 479 N HIS A 32 -2.584 -6.138 -19.144 1.00 1.96 N ATOM 480 CA HIS A 32 -3.487 -5.587 -20.147 1.00 2.58 C ATOM 481 C HIS A 32 -4.171 -4.330 -19.594 1.00 3.58 C ATOM 482 O HIS A 32 -4.347 -4.194 -18.386 1.00 5.06 O ATOM 483 CB HIS A 32 -4.519 -6.650 -20.570 1.00 2.80 C ATOM 484 CG HIS A 32 -4.981 -7.575 -19.462 1.00 3.57 C ATOM 485 ND1 HIS A 32 -4.778 -8.944 -19.432 1.00 4.59 N ATOM 486 CD2 HIS A 32 -5.509 -7.203 -18.253 1.00 4.56 C ATOM 487 CE1 HIS A 32 -5.178 -9.394 -18.228 1.00 5.81 C ATOM 488 NE2 HIS A 32 -5.621 -8.353 -17.496 1.00 5.81 N ATOM 0 H HIS A 32 -2.831 -7.083 -18.849 1.00 1.96 H new ATOM 0 HA HIS A 32 -2.919 -5.303 -21.033 1.00 2.58 H new ATOM 0 HB2 HIS A 32 -5.390 -6.143 -20.986 1.00 2.80 H new ATOM 0 HB3 HIS A 32 -4.089 -7.253 -21.370 1.00 2.80 H new ATOM 0 HD2 HIS A 32 -5.784 -6.203 -17.951 1.00 4.56 H new ATOM 0 HE1 HIS A 32 -5.149 -10.423 -17.902 1.00 5.81 H new ATOM 0 HE2 HIS A 32 -5.979 -8.405 -16.542 1.00 5.81 H new ATOM 497 N ARG A 33 -4.546 -3.395 -20.470 1.00 3.27 N ATOM 498 CA ARG A 33 -5.180 -2.127 -20.174 1.00 4.15 C ATOM 499 C ARG A 33 -4.186 -1.108 -19.615 1.00 3.16 C ATOM 500 O ARG A 33 -4.257 0.072 -19.952 1.00 3.19 O ATOM 501 CB ARG A 33 -6.424 -2.299 -19.292 1.00 5.43 C ATOM 502 CG ARG A 33 -7.333 -1.108 -19.584 1.00 6.36 C ATOM 503 CD ARG A 33 -8.496 -0.992 -18.589 1.00 8.08 C ATOM 504 NE ARG A 33 -8.956 0.403 -18.465 1.00 9.04 N ATOM 505 CZ ARG A 33 -9.696 1.077 -19.360 1.00 9.51 C ATOM 506 NH1 ARG A 33 -10.143 0.459 -20.458 1.00 9.34 N ATOM 507 NH2 ARG A 33 -9.979 2.369 -19.155 1.00 10.60 N ATOM 0 H ARG A 33 -4.401 -3.522 -21.472 1.00 3.27 H new ATOM 0 HA ARG A 33 -5.536 -1.715 -21.118 1.00 4.15 H new ATOM 0 HB2 ARG A 33 -6.931 -3.238 -19.516 1.00 5.43 H new ATOM 0 HB3 ARG A 33 -6.150 -2.328 -18.237 1.00 5.43 H new ATOM 0 HG2 ARG A 33 -6.744 -0.191 -19.556 1.00 6.36 H new ATOM 0 HG3 ARG A 33 -7.732 -1.200 -20.594 1.00 6.36 H new ATOM 0 HD2 ARG A 33 -9.323 -1.622 -18.917 1.00 8.08 H new ATOM 0 HD3 ARG A 33 -8.181 -1.362 -17.613 1.00 8.08 H new ATOM 0 HE ARG A 33 -8.686 0.904 -17.618 1.00 9.04 H new ATOM 0 HH11 ARG A 33 -9.922 -0.524 -20.616 1.00 9.34 H new ATOM 0 HH12 ARG A 33 -10.705 0.971 -21.138 1.00 9.34 H new ATOM 0 HH21 ARG A 33 -9.633 2.841 -18.320 1.00 10.60 H new ATOM 0 HH22 ARG A 33 -10.541 2.882 -19.834 1.00 10.60 H new ATOM 521 N GLY A 34 -3.265 -1.551 -18.767 1.00 2.44 N ATOM 522 CA GLY A 34 -2.314 -0.676 -18.110 1.00 1.71 C ATOM 523 C GLY A 34 -1.584 -1.434 -17.014 1.00 1.35 C ATOM 524 O GLY A 34 -1.549 -2.661 -17.018 1.00 1.67 O ATOM 0 H GLY A 34 -3.160 -2.534 -18.517 1.00 2.44 H new ATOM 0 HA2 GLY A 34 -1.598 -0.292 -18.837 1.00 1.71 H new ATOM 0 HA3 GLY A 34 -2.831 0.185 -17.686 1.00 1.71 H new ATOM 528 N THR A 35 -1.006 -0.689 -16.076 1.00 1.03 N ATOM 529 CA THR A 35 -0.403 -1.235 -14.873 1.00 0.76 C ATOM 530 C THR A 35 -1.489 -1.259 -13.796 1.00 0.69 C ATOM 531 O THR A 35 -1.968 -0.190 -13.415 1.00 1.02 O ATOM 532 CB THR A 35 0.861 -0.405 -14.541 1.00 0.95 C ATOM 533 OG1 THR A 35 1.642 -0.973 -13.513 1.00 1.75 O ATOM 534 CG2 THR A 35 0.598 1.061 -14.175 1.00 1.46 C ATOM 0 H THR A 35 -0.945 0.327 -16.135 1.00 1.03 H new ATOM 0 HA THR A 35 -0.050 -2.261 -14.976 1.00 0.76 H new ATOM 0 HB THR A 35 1.405 -0.426 -15.485 1.00 0.95 H new ATOM 0 HG1 THR A 35 1.269 -1.844 -13.262 1.00 1.75 H new ATOM 0 HG21 THR A 35 1.544 1.558 -13.960 1.00 1.46 H new ATOM 0 HG22 THR A 35 0.107 1.562 -15.009 1.00 1.46 H new ATOM 0 HG23 THR A 35 -0.044 1.107 -13.296 1.00 1.46 H new ATOM 542 N ILE A 36 -1.961 -2.434 -13.354 1.00 0.64 N ATOM 543 CA ILE A 36 -2.919 -2.425 -12.255 1.00 0.65 C ATOM 544 C ILE A 36 -2.192 -1.916 -11.012 1.00 0.60 C ATOM 545 O ILE A 36 -1.055 -2.309 -10.734 1.00 0.61 O ATOM 546 CB ILE A 36 -3.610 -3.787 -12.037 1.00 0.80 C ATOM 547 CG1 ILE A 36 -4.879 -3.916 -12.907 1.00 1.46 C ATOM 548 CG2 ILE A 36 -4.105 -3.962 -10.590 1.00 0.93 C ATOM 549 CD1 ILE A 36 -4.652 -3.963 -14.417 1.00 2.00 C ATOM 0 H ILE A 36 -1.709 -3.352 -13.720 1.00 0.64 H new ATOM 0 HA ILE A 36 -3.744 -1.756 -12.498 1.00 0.65 H new ATOM 0 HB ILE A 36 -2.855 -4.531 -12.292 1.00 0.80 H new ATOM 0 HG12 ILE A 36 -5.409 -4.821 -12.611 1.00 1.46 H new ATOM 0 HG13 ILE A 36 -5.536 -3.075 -12.684 1.00 1.46 H new ATOM 0 HG21 ILE A 36 -4.584 -4.935 -10.485 1.00 0.93 H new ATOM 0 HG22 ILE A 36 -3.259 -3.898 -9.906 1.00 0.93 H new ATOM 0 HG23 ILE A 36 -4.823 -3.177 -10.353 1.00 0.93 H new ATOM 0 HD11 ILE A 36 -5.611 -4.054 -14.926 1.00 2.00 H new ATOM 0 HD12 ILE A 36 -4.156 -3.047 -14.739 1.00 2.00 H new ATOM 0 HD13 ILE A 36 -4.027 -4.821 -14.664 1.00 2.00 H new ATOM 561 N ILE A 37 -2.861 -1.033 -10.269 1.00 0.65 N ATOM 562 CA ILE A 37 -2.377 -0.519 -9.010 1.00 0.63 C ATOM 563 C ILE A 37 -3.285 -1.096 -7.932 1.00 0.63 C ATOM 564 O ILE A 37 -4.502 -1.118 -8.117 1.00 0.91 O ATOM 565 CB ILE A 37 -2.445 1.013 -9.035 1.00 0.80 C ATOM 566 CG1 ILE A 37 -1.721 1.651 -10.236 1.00 1.01 C ATOM 567 CG2 ILE A 37 -1.870 1.561 -7.731 1.00 0.90 C ATOM 568 CD1 ILE A 37 -0.205 1.436 -10.230 1.00 1.06 C ATOM 0 H ILE A 37 -3.769 -0.655 -10.540 1.00 0.65 H new ATOM 0 HA ILE A 37 -1.341 -0.799 -8.818 1.00 0.63 H new ATOM 0 HB ILE A 37 -3.496 1.280 -9.142 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -2.133 1.239 -11.157 1.00 1.01 H new ATOM 0 HG13 ILE A 37 -1.927 2.721 -10.245 1.00 1.01 H new ATOM 0 HG21 ILE A 37 -1.915 2.650 -7.743 1.00 0.90 H new ATOM 0 HG22 ILE A 37 -2.451 1.182 -6.890 1.00 0.90 H new ATOM 0 HG23 ILE A 37 -0.833 1.242 -7.628 1.00 0.90 H new ATOM 0 HD11 ILE A 37 0.234 1.914 -11.106 1.00 1.06 H new ATOM 0 HD12 ILE A 37 0.221 1.873 -9.327 1.00 1.06 H new ATOM 0 HD13 ILE A 37 0.011 0.368 -10.253 1.00 1.06 H new ATOM 580 N GLU A 38 -2.705 -1.549 -6.821 1.00 0.48 N ATOM 581 CA GLU A 38 -3.429 -1.990 -5.644 1.00 0.51 C ATOM 582 C GLU A 38 -2.681 -1.425 -4.444 1.00 0.46 C ATOM 583 O GLU A 38 -1.465 -1.262 -4.516 1.00 0.61 O ATOM 584 CB GLU A 38 -3.469 -3.525 -5.631 1.00 0.62 C ATOM 585 CG GLU A 38 -4.438 -4.083 -4.584 1.00 0.92 C ATOM 586 CD GLU A 38 -5.872 -3.700 -4.927 1.00 2.69 C ATOM 587 OE1 GLU A 38 -6.487 -4.462 -5.702 1.00 4.06 O ATOM 588 OE2 GLU A 38 -6.296 -2.628 -4.444 1.00 3.77 O ATOM 0 H GLU A 38 -1.693 -1.619 -6.719 1.00 0.48 H new ATOM 0 HA GLU A 38 -4.462 -1.642 -5.628 1.00 0.51 H new ATOM 0 HB2 GLU A 38 -3.760 -3.885 -6.618 1.00 0.62 H new ATOM 0 HB3 GLU A 38 -2.468 -3.909 -5.434 1.00 0.62 H new ATOM 0 HG2 GLU A 38 -4.346 -5.168 -4.537 1.00 0.92 H new ATOM 0 HG3 GLU A 38 -4.178 -3.698 -3.598 1.00 0.92 H new ATOM 595 N ARG A 39 -3.364 -1.060 -3.361 1.00 0.49 N ATOM 596 CA ARG A 39 -2.734 -0.435 -2.222 1.00 0.49 C ATOM 597 C ARG A 39 -3.292 -1.042 -0.951 1.00 0.54 C ATOM 598 O ARG A 39 -4.462 -1.418 -0.915 1.00 0.72 O ATOM 599 CB ARG A 39 -3.017 1.058 -2.277 1.00 0.61 C ATOM 600 CG ARG A 39 -2.478 1.644 -3.583 1.00 1.21 C ATOM 601 CD ARG A 39 -2.279 3.150 -3.475 1.00 1.14 C ATOM 602 NE ARG A 39 -2.950 3.867 -4.559 1.00 1.40 N ATOM 603 CZ ARG A 39 -2.463 4.091 -5.783 1.00 1.45 C ATOM 604 NH1 ARG A 39 -1.153 4.133 -5.990 1.00 2.16 N ATOM 605 NH2 ARG A 39 -3.303 4.291 -6.804 1.00 2.83 N ATOM 0 H ARG A 39 -4.370 -1.193 -3.258 1.00 0.49 H new ATOM 0 HA ARG A 39 -1.656 -0.596 -2.237 1.00 0.49 H new ATOM 0 HB2 ARG A 39 -4.090 1.236 -2.204 1.00 0.61 H new ATOM 0 HB3 ARG A 39 -2.553 1.556 -1.426 1.00 0.61 H new ATOM 0 HG2 ARG A 39 -1.530 1.167 -3.834 1.00 1.21 H new ATOM 0 HG3 ARG A 39 -3.171 1.424 -4.396 1.00 1.21 H new ATOM 0 HD2 ARG A 39 -2.663 3.499 -2.516 1.00 1.14 H new ATOM 0 HD3 ARG A 39 -1.213 3.378 -3.494 1.00 1.14 H new ATOM 0 HE ARG A 39 -3.882 4.232 -4.361 1.00 1.40 H new ATOM 0 HH11 ARG A 39 -0.509 3.994 -5.211 1.00 2.16 H new ATOM 0 HH12 ARG A 39 -0.790 4.305 -6.928 1.00 2.16 H new ATOM 0 HH21 ARG A 39 -4.311 4.272 -6.647 1.00 2.83 H new ATOM 0 HH22 ARG A 39 -2.936 4.462 -7.740 1.00 2.83 H new ATOM 619 N GLY A 40 -2.468 -1.133 0.090 1.00 0.60 N ATOM 620 CA GLY A 40 -2.926 -1.684 1.344 1.00 0.77 C ATOM 621 C GLY A 40 -1.964 -1.283 2.447 1.00 0.84 C ATOM 622 O GLY A 40 -1.126 -0.412 2.253 1.00 0.71 O ATOM 0 H GLY A 40 -1.493 -0.834 0.083 1.00 0.60 H new ATOM 0 HA2 GLY A 40 -3.929 -1.321 1.570 1.00 0.77 H new ATOM 0 HA3 GLY A 40 -2.988 -2.770 1.276 1.00 0.77 H new ATOM 626 N CYS A 41 -2.229 -1.774 3.649 1.00 0.95 N ATOM 627 CA CYS A 41 -1.773 -1.151 4.879 1.00 0.70 C ATOM 628 C CYS A 41 -0.649 -1.989 5.482 1.00 0.68 C ATOM 629 O CYS A 41 -0.419 -3.118 5.048 1.00 0.91 O ATOM 630 CB CYS A 41 -3.011 -0.925 5.758 1.00 0.65 C ATOM 631 SG CYS A 41 -2.985 -1.216 7.532 1.00 1.01 S ATOM 0 H CYS A 41 -2.772 -2.625 3.797 1.00 0.95 H new ATOM 0 HA CYS A 41 -1.320 -0.170 4.736 1.00 0.70 H new ATOM 0 HB2 CYS A 41 -3.314 0.112 5.614 1.00 0.65 H new ATOM 0 HB3 CYS A 41 -3.805 -1.549 5.349 1.00 0.65 H new ATOM 636 N GLY A 42 0.034 -1.480 6.499 1.00 0.51 N ATOM 637 CA GLY A 42 1.136 -2.224 7.095 1.00 0.59 C ATOM 638 C GLY A 42 2.303 -2.298 6.105 1.00 0.60 C ATOM 639 O GLY A 42 2.476 -1.397 5.282 1.00 0.62 O ATOM 0 H GLY A 42 -0.151 -0.571 6.923 1.00 0.51 H new ATOM 0 HA2 GLY A 42 1.458 -1.740 8.017 1.00 0.59 H new ATOM 0 HA3 GLY A 42 0.808 -3.229 7.361 1.00 0.59 H new ATOM 643 N CYS A 43 3.096 -3.374 6.145 1.00 0.59 N ATOM 644 CA CYS A 43 4.148 -3.615 5.156 1.00 0.58 C ATOM 645 C CYS A 43 4.422 -5.118 4.985 1.00 0.66 C ATOM 646 O CYS A 43 5.481 -5.601 5.381 1.00 0.76 O ATOM 647 CB CYS A 43 5.416 -2.832 5.525 1.00 0.56 C ATOM 648 SG CYS A 43 6.722 -2.980 4.279 1.00 0.96 S ATOM 0 H CYS A 43 3.026 -4.098 6.860 1.00 0.59 H new ATOM 0 HA CYS A 43 3.805 -3.250 4.188 1.00 0.58 H new ATOM 0 HB2 CYS A 43 5.162 -1.780 5.655 1.00 0.56 H new ATOM 0 HB3 CYS A 43 5.792 -3.190 6.483 1.00 0.56 H new ATOM 653 N PRO A 44 3.471 -5.881 4.421 1.00 0.69 N ATOM 654 CA PRO A 44 3.624 -7.304 4.160 1.00 0.74 C ATOM 655 C PRO A 44 4.474 -7.549 2.907 1.00 0.60 C ATOM 656 O PRO A 44 4.725 -6.637 2.119 1.00 0.55 O ATOM 657 CB PRO A 44 2.194 -7.818 3.960 1.00 0.87 C ATOM 658 CG PRO A 44 1.494 -6.624 3.311 1.00 0.85 C ATOM 659 CD PRO A 44 2.161 -5.426 3.988 1.00 0.77 C ATOM 0 HA PRO A 44 4.137 -7.816 4.974 1.00 0.74 H new ATOM 0 HB2 PRO A 44 2.167 -8.700 3.320 1.00 0.87 H new ATOM 0 HB3 PRO A 44 1.728 -8.096 4.905 1.00 0.87 H new ATOM 0 HG2 PRO A 44 1.639 -6.609 2.231 1.00 0.85 H new ATOM 0 HG3 PRO A 44 0.419 -6.641 3.488 1.00 0.85 H new ATOM 0 HD2 PRO A 44 2.249 -4.588 3.297 1.00 0.77 H new ATOM 0 HD3 PRO A 44 1.570 -5.079 4.836 1.00 0.77 H new ATOM 667 N LYS A 45 4.892 -8.804 2.711 1.00 0.67 N ATOM 668 CA LYS A 45 5.565 -9.263 1.501 1.00 0.57 C ATOM 669 C LYS A 45 4.528 -9.701 0.472 1.00 0.64 C ATOM 670 O LYS A 45 3.374 -9.970 0.801 1.00 0.86 O ATOM 671 CB LYS A 45 6.530 -10.397 1.868 1.00 0.66 C ATOM 672 CG LYS A 45 7.309 -11.060 0.717 1.00 0.71 C ATOM 673 CD LYS A 45 8.327 -12.068 1.276 1.00 1.69 C ATOM 674 CE LYS A 45 9.604 -11.413 1.835 1.00 2.49 C ATOM 675 NZ LYS A 45 10.677 -11.305 0.825 1.00 3.27 N ATOM 0 H LYS A 45 4.767 -9.540 3.406 1.00 0.67 H new ATOM 0 HA LYS A 45 6.146 -8.456 1.054 1.00 0.57 H new ATOM 0 HB2 LYS A 45 7.253 -10.006 2.584 1.00 0.66 H new ATOM 0 HB3 LYS A 45 5.961 -11.172 2.381 1.00 0.66 H new ATOM 0 HG2 LYS A 45 6.617 -11.566 0.044 1.00 0.71 H new ATOM 0 HG3 LYS A 45 7.824 -10.299 0.131 1.00 0.71 H new ATOM 0 HD2 LYS A 45 7.852 -12.650 2.066 1.00 1.69 H new ATOM 0 HD3 LYS A 45 8.604 -12.767 0.487 1.00 1.69 H new ATOM 0 HE2 LYS A 45 9.363 -10.419 2.211 1.00 2.49 H new ATOM 0 HE3 LYS A 45 9.965 -11.995 2.683 1.00 2.49 H new ATOM 0 HZ1 LYS A 45 11.513 -10.858 1.253 1.00 3.27 H new ATOM 0 HZ2 LYS A 45 10.929 -12.254 0.483 1.00 3.27 H new ATOM 0 HZ3 LYS A 45 10.345 -10.727 0.027 1.00 3.27 H new ATOM 689 N VAL A 46 4.965 -9.758 -0.783 1.00 0.56 N ATOM 690 CA VAL A 46 4.140 -10.079 -1.941 1.00 0.69 C ATOM 691 C VAL A 46 4.845 -11.105 -2.839 1.00 0.69 C ATOM 692 O VAL A 46 5.945 -11.556 -2.520 1.00 0.73 O ATOM 693 CB VAL A 46 3.796 -8.775 -2.683 1.00 0.82 C ATOM 694 CG1 VAL A 46 3.054 -7.804 -1.749 1.00 1.18 C ATOM 695 CG2 VAL A 46 5.052 -8.099 -3.249 1.00 0.65 C ATOM 0 H VAL A 46 5.938 -9.575 -1.029 1.00 0.56 H new ATOM 0 HA VAL A 46 3.206 -10.544 -1.624 1.00 0.69 H new ATOM 0 HB VAL A 46 3.147 -9.036 -3.519 1.00 0.82 H new ATOM 0 HG11 VAL A 46 2.819 -6.887 -2.290 1.00 1.18 H new ATOM 0 HG12 VAL A 46 2.131 -8.268 -1.401 1.00 1.18 H new ATOM 0 HG13 VAL A 46 3.686 -7.568 -0.893 1.00 1.18 H new ATOM 0 HG21 VAL A 46 4.770 -7.182 -3.766 1.00 0.65 H new ATOM 0 HG22 VAL A 46 5.736 -7.861 -2.434 1.00 0.65 H new ATOM 0 HG23 VAL A 46 5.544 -8.774 -3.950 1.00 0.65 H new ATOM 705 N LYS A 47 4.212 -11.471 -3.960 1.00 0.84 N ATOM 706 CA LYS A 47 4.784 -12.386 -4.943 1.00 0.97 C ATOM 707 C LYS A 47 5.901 -11.678 -5.728 1.00 0.73 C ATOM 708 O LYS A 47 5.841 -10.460 -5.892 1.00 0.60 O ATOM 709 CB LYS A 47 3.688 -12.931 -5.883 1.00 1.29 C ATOM 710 CG LYS A 47 2.712 -11.861 -6.403 1.00 3.19 C ATOM 711 CD LYS A 47 1.421 -11.779 -5.564 1.00 3.92 C ATOM 712 CE LYS A 47 0.231 -12.495 -6.223 1.00 4.52 C ATOM 713 NZ LYS A 47 0.474 -13.938 -6.442 1.00 4.33 N ATOM 0 H LYS A 47 3.281 -11.135 -4.208 1.00 0.84 H new ATOM 0 HA LYS A 47 5.221 -13.239 -4.424 1.00 0.97 H new ATOM 0 HB2 LYS A 47 4.164 -13.416 -6.735 1.00 1.29 H new ATOM 0 HB3 LYS A 47 3.121 -13.698 -5.355 1.00 1.29 H new ATOM 0 HG2 LYS A 47 3.207 -10.890 -6.398 1.00 3.19 H new ATOM 0 HG3 LYS A 47 2.454 -12.082 -7.439 1.00 3.19 H new ATOM 0 HD2 LYS A 47 1.603 -12.217 -4.583 1.00 3.92 H new ATOM 0 HD3 LYS A 47 1.164 -10.732 -5.403 1.00 3.92 H new ATOM 0 HE2 LYS A 47 -0.652 -12.372 -5.596 1.00 4.52 H new ATOM 0 HE3 LYS A 47 0.012 -12.020 -7.179 1.00 4.52 H new ATOM 0 HZ1 LYS A 47 -0.362 -14.367 -6.888 1.00 4.33 H new ATOM 0 HZ2 LYS A 47 1.299 -14.061 -7.063 1.00 4.33 H new ATOM 0 HZ3 LYS A 47 0.655 -14.402 -5.529 1.00 4.33 H new ATOM 727 N PRO A 48 6.912 -12.413 -6.220 1.00 0.82 N ATOM 728 CA PRO A 48 7.981 -11.839 -7.019 1.00 0.76 C ATOM 729 C PRO A 48 7.450 -11.382 -8.381 1.00 0.65 C ATOM 730 O PRO A 48 6.361 -11.773 -8.798 1.00 0.66 O ATOM 731 CB PRO A 48 9.020 -12.955 -7.163 1.00 0.99 C ATOM 732 CG PRO A 48 8.172 -14.225 -7.096 1.00 1.14 C ATOM 733 CD PRO A 48 7.079 -13.853 -6.094 1.00 1.07 C ATOM 0 HA PRO A 48 8.415 -10.954 -6.554 1.00 0.76 H new ATOM 0 HB2 PRO A 48 9.563 -12.882 -8.105 1.00 0.99 H new ATOM 0 HB3 PRO A 48 9.761 -12.922 -6.364 1.00 0.99 H new ATOM 0 HG2 PRO A 48 7.756 -14.485 -8.069 1.00 1.14 H new ATOM 0 HG3 PRO A 48 8.754 -15.082 -6.759 1.00 1.14 H new ATOM 0 HD2 PRO A 48 6.149 -14.377 -6.315 1.00 1.07 H new ATOM 0 HD3 PRO A 48 7.367 -14.128 -5.079 1.00 1.07 H new ATOM 741 N GLY A 49 8.228 -10.546 -9.075 1.00 0.63 N ATOM 742 CA GLY A 49 7.880 -10.022 -10.389 1.00 0.60 C ATOM 743 C GLY A 49 6.654 -9.102 -10.367 1.00 0.47 C ATOM 744 O GLY A 49 6.070 -8.829 -11.412 1.00 0.84 O ATOM 0 H GLY A 49 9.128 -10.213 -8.731 1.00 0.63 H new ATOM 0 HA2 GLY A 49 8.731 -9.473 -10.791 1.00 0.60 H new ATOM 0 HA3 GLY A 49 7.689 -10.855 -11.066 1.00 0.60 H new ATOM 748 N VAL A 50 6.288 -8.600 -9.184 1.00 0.50 N ATOM 749 CA VAL A 50 5.205 -7.661 -8.956 1.00 0.52 C ATOM 750 C VAL A 50 5.801 -6.584 -8.056 1.00 0.54 C ATOM 751 O VAL A 50 6.423 -6.920 -7.048 1.00 0.64 O ATOM 752 CB VAL A 50 4.036 -8.403 -8.280 1.00 0.61 C ATOM 753 CG1 VAL A 50 2.866 -7.473 -7.953 1.00 0.82 C ATOM 754 CG2 VAL A 50 3.508 -9.527 -9.182 1.00 0.69 C ATOM 0 H VAL A 50 6.768 -8.855 -8.321 1.00 0.50 H new ATOM 0 HA VAL A 50 4.808 -7.218 -9.870 1.00 0.52 H new ATOM 0 HB VAL A 50 4.436 -8.811 -7.352 1.00 0.61 H new ATOM 0 HG11 VAL A 50 2.069 -8.045 -7.478 1.00 0.82 H new ATOM 0 HG12 VAL A 50 3.203 -6.689 -7.275 1.00 0.82 H new ATOM 0 HG13 VAL A 50 2.492 -7.022 -8.872 1.00 0.82 H new ATOM 0 HG21 VAL A 50 2.683 -10.036 -8.684 1.00 0.69 H new ATOM 0 HG22 VAL A 50 3.157 -9.104 -10.123 1.00 0.69 H new ATOM 0 HG23 VAL A 50 4.308 -10.240 -9.381 1.00 0.69 H new ATOM 764 N GLY A 51 5.684 -5.307 -8.425 1.00 0.57 N ATOM 765 CA GLY A 51 6.285 -4.243 -7.664 1.00 0.61 C ATOM 766 C GLY A 51 5.529 -4.002 -6.373 1.00 0.46 C ATOM 767 O GLY A 51 4.327 -4.260 -6.258 1.00 0.47 O ATOM 0 H GLY A 51 5.173 -4.997 -9.252 1.00 0.57 H new ATOM 0 HA2 GLY A 51 7.322 -4.492 -7.441 1.00 0.61 H new ATOM 0 HA3 GLY A 51 6.298 -3.329 -8.258 1.00 0.61 H new ATOM 771 N ILE A 52 6.277 -3.466 -5.418 1.00 0.40 N ATOM 772 CA ILE A 52 5.852 -3.195 -4.058 1.00 0.30 C ATOM 773 C ILE A 52 6.645 -1.994 -3.550 1.00 0.31 C ATOM 774 O ILE A 52 7.752 -1.742 -4.028 1.00 0.45 O ATOM 775 CB ILE A 52 6.024 -4.458 -3.183 1.00 0.33 C ATOM 776 CG1 ILE A 52 5.352 -4.337 -1.799 1.00 0.47 C ATOM 777 CG2 ILE A 52 7.484 -4.929 -3.098 1.00 0.47 C ATOM 778 CD1 ILE A 52 6.267 -3.898 -0.650 1.00 1.52 C ATOM 0 H ILE A 52 7.247 -3.196 -5.583 1.00 0.40 H new ATOM 0 HA ILE A 52 4.792 -2.946 -4.013 1.00 0.30 H new ATOM 0 HB ILE A 52 5.482 -5.249 -3.702 1.00 0.33 H new ATOM 0 HG12 ILE A 52 4.530 -3.625 -1.876 1.00 0.47 H new ATOM 0 HG13 ILE A 52 4.915 -5.302 -1.542 1.00 0.47 H new ATOM 0 HG21 ILE A 52 7.543 -5.819 -2.471 1.00 0.47 H new ATOM 0 HG22 ILE A 52 7.849 -5.165 -4.098 1.00 0.47 H new ATOM 0 HG23 ILE A 52 8.097 -4.138 -2.665 1.00 0.47 H new ATOM 0 HD11 ILE A 52 5.691 -3.846 0.274 1.00 1.52 H new ATOM 0 HD12 ILE A 52 7.076 -4.619 -0.534 1.00 1.52 H new ATOM 0 HD13 ILE A 52 6.685 -2.916 -0.872 1.00 1.52 H new ATOM 790 N HIS A 53 6.088 -1.220 -2.621 1.00 0.27 N ATOM 791 CA HIS A 53 6.849 -0.302 -1.781 1.00 0.32 C ATOM 792 C HIS A 53 6.015 -0.056 -0.534 1.00 0.28 C ATOM 793 O HIS A 53 4.798 -0.169 -0.623 1.00 0.41 O ATOM 794 CB HIS A 53 7.118 1.025 -2.502 1.00 0.45 C ATOM 795 CG HIS A 53 8.161 1.863 -1.799 1.00 1.17 C ATOM 796 ND1 HIS A 53 7.944 2.729 -0.739 1.00 2.18 N ATOM 797 CD2 HIS A 53 9.512 1.778 -2.003 1.00 2.45 C ATOM 798 CE1 HIS A 53 9.144 3.168 -0.316 1.00 2.61 C ATOM 799 NE2 HIS A 53 10.109 2.607 -1.071 1.00 2.80 N ATOM 0 H HIS A 53 5.086 -1.213 -2.430 1.00 0.27 H new ATOM 0 HA HIS A 53 7.820 -0.733 -1.536 1.00 0.32 H new ATOM 0 HB2 HIS A 53 7.446 0.821 -3.521 1.00 0.45 H new ATOM 0 HB3 HIS A 53 6.189 1.591 -2.574 1.00 0.45 H new ATOM 0 HD2 HIS A 53 10.015 1.179 -2.748 1.00 2.45 H new ATOM 0 HE1 HIS A 53 9.307 3.859 0.498 1.00 2.61 H new ATOM 0 HE2 HIS A 53 11.111 2.767 -0.972 1.00 2.80 H new ATOM 808 N CYS A 54 6.629 0.302 0.598 1.00 0.30 N ATOM 809 CA CYS A 54 5.909 0.663 1.801 1.00 0.31 C ATOM 810 C CYS A 54 6.555 1.849 2.502 1.00 0.35 C ATOM 811 O CYS A 54 7.665 2.244 2.142 1.00 0.47 O ATOM 812 CB CYS A 54 5.767 -0.572 2.685 1.00 0.64 C ATOM 813 SG CYS A 54 7.175 -1.020 3.719 1.00 2.00 S ATOM 0 H CYS A 54 7.643 0.346 0.696 1.00 0.30 H new ATOM 0 HA CYS A 54 4.905 1.002 1.547 1.00 0.31 H new ATOM 0 HB2 CYS A 54 4.905 -0.423 3.336 1.00 0.64 H new ATOM 0 HB3 CYS A 54 5.538 -1.422 2.042 1.00 0.64 H new ATOM 818 N CYS A 55 5.806 2.483 3.405 1.00 0.36 N ATOM 819 CA CYS A 55 6.095 3.791 3.969 1.00 0.42 C ATOM 820 C CYS A 55 5.231 4.015 5.206 1.00 0.37 C ATOM 821 O CYS A 55 4.261 3.293 5.432 1.00 0.34 O ATOM 822 CB CYS A 55 5.874 4.893 2.929 1.00 0.48 C ATOM 823 SG CYS A 55 4.292 4.894 2.036 1.00 0.46 S ATOM 0 H CYS A 55 4.947 2.077 3.775 1.00 0.36 H new ATOM 0 HA CYS A 55 7.143 3.830 4.264 1.00 0.42 H new ATOM 0 HB2 CYS A 55 5.978 5.855 3.430 1.00 0.48 H new ATOM 0 HB3 CYS A 55 6.676 4.828 2.194 1.00 0.48 H new ATOM 828 N GLN A 56 5.634 4.976 6.038 1.00 0.48 N ATOM 829 CA GLN A 56 5.187 5.102 7.427 1.00 0.52 C ATOM 830 C GLN A 56 4.417 6.400 7.694 1.00 0.62 C ATOM 831 O GLN A 56 4.378 6.859 8.833 1.00 0.97 O ATOM 832 CB GLN A 56 6.392 4.974 8.379 1.00 0.72 C ATOM 833 CG GLN A 56 7.233 3.706 8.153 1.00 1.46 C ATOM 834 CD GLN A 56 8.197 3.803 6.970 1.00 2.46 C ATOM 835 OE1 GLN A 56 8.363 4.858 6.362 1.00 3.51 O ATOM 836 NE2 GLN A 56 8.823 2.690 6.604 1.00 3.62 N ATOM 0 H GLN A 56 6.293 5.703 5.760 1.00 0.48 H new ATOM 0 HA GLN A 56 4.486 4.289 7.615 1.00 0.52 H new ATOM 0 HB2 GLN A 56 7.032 5.848 8.259 1.00 0.72 H new ATOM 0 HB3 GLN A 56 6.032 4.981 9.408 1.00 0.72 H new ATOM 0 HG2 GLN A 56 7.804 3.495 9.057 1.00 1.46 H new ATOM 0 HG3 GLN A 56 6.563 2.861 7.994 1.00 1.46 H new ATOM 0 HE21 GLN A 56 8.671 1.825 7.123 1.00 3.62 H new ATOM 0 HE22 GLN A 56 9.456 2.700 5.804 1.00 3.62 H new ATOM 845 N SER A 57 3.799 6.984 6.667 1.00 0.48 N ATOM 846 CA SER A 57 3.225 8.325 6.736 1.00 0.50 C ATOM 847 C SER A 57 1.767 8.341 6.257 1.00 0.56 C ATOM 848 O SER A 57 1.322 7.462 5.510 1.00 0.58 O ATOM 849 CB SER A 57 4.144 9.308 5.989 1.00 0.61 C ATOM 850 OG SER A 57 4.982 8.637 5.058 1.00 1.51 O ATOM 0 H SER A 57 3.683 6.535 5.758 1.00 0.48 H new ATOM 0 HA SER A 57 3.176 8.656 7.773 1.00 0.50 H new ATOM 0 HB2 SER A 57 3.538 10.048 5.466 1.00 0.61 H new ATOM 0 HB3 SER A 57 4.759 9.850 6.708 1.00 0.61 H new ATOM 0 HG SER A 57 5.551 9.290 4.600 1.00 1.51 H new ATOM 856 N ASP A 58 0.989 9.313 6.745 1.00 0.72 N ATOM 857 CA ASP A 58 -0.430 9.408 6.429 1.00 0.75 C ATOM 858 C ASP A 58 -0.586 9.711 4.944 1.00 0.73 C ATOM 859 O ASP A 58 0.059 10.618 4.426 1.00 0.82 O ATOM 860 CB ASP A 58 -1.150 10.421 7.328 1.00 0.83 C ATOM 861 CG ASP A 58 -2.357 9.874 8.072 1.00 1.70 C ATOM 862 OD1 ASP A 58 -2.302 8.711 8.530 1.00 2.59 O ATOM 863 OD2 ASP A 58 -3.327 10.661 8.164 1.00 3.11 O ATOM 0 H ASP A 58 1.327 10.049 7.365 1.00 0.72 H new ATOM 0 HA ASP A 58 -0.914 8.453 6.635 1.00 0.75 H new ATOM 0 HB2 ASP A 58 -0.438 10.808 8.056 1.00 0.83 H new ATOM 0 HB3 ASP A 58 -1.470 11.264 6.716 1.00 0.83 H new ATOM 868 N LYS A 59 -1.413 8.914 4.269 1.00 0.65 N ATOM 869 CA LYS A 59 -1.596 8.957 2.815 1.00 0.64 C ATOM 870 C LYS A 59 -0.261 8.981 2.049 1.00 0.58 C ATOM 871 O LYS A 59 -0.144 9.624 1.011 1.00 0.75 O ATOM 872 CB LYS A 59 -2.529 10.124 2.441 1.00 0.88 C ATOM 873 CG LYS A 59 -3.972 9.887 2.915 1.00 1.34 C ATOM 874 CD LYS A 59 -4.548 11.021 3.776 1.00 1.15 C ATOM 875 CE LYS A 59 -3.764 11.102 5.096 1.00 2.23 C ATOM 876 NZ LYS A 59 -4.418 11.904 6.149 1.00 2.95 N ATOM 0 H LYS A 59 -1.987 8.205 4.725 1.00 0.65 H new ATOM 0 HA LYS A 59 -2.077 8.030 2.502 1.00 0.64 H new ATOM 0 HB2 LYS A 59 -2.150 11.046 2.882 1.00 0.88 H new ATOM 0 HB3 LYS A 59 -2.521 10.261 1.360 1.00 0.88 H new ATOM 0 HG2 LYS A 59 -4.611 9.749 2.043 1.00 1.34 H new ATOM 0 HG3 LYS A 59 -4.007 8.959 3.486 1.00 1.34 H new ATOM 0 HD2 LYS A 59 -4.482 11.969 3.242 1.00 1.15 H new ATOM 0 HD3 LYS A 59 -5.604 10.841 3.977 1.00 1.15 H new ATOM 0 HE2 LYS A 59 -3.606 10.091 5.472 1.00 2.23 H new ATOM 0 HE3 LYS A 59 -2.780 11.525 4.894 1.00 2.23 H new ATOM 0 HZ1 LYS A 59 -3.992 11.680 7.071 1.00 2.95 H new ATOM 0 HZ2 LYS A 59 -4.290 12.916 5.945 1.00 2.95 H new ATOM 0 HZ3 LYS A 59 -5.434 11.682 6.174 1.00 2.95 H new ATOM 890 N CYS A 60 0.738 8.232 2.525 1.00 0.48 N ATOM 891 CA CYS A 60 2.029 8.131 1.846 1.00 0.45 C ATOM 892 C CYS A 60 1.939 7.270 0.584 1.00 0.49 C ATOM 893 O CYS A 60 2.582 7.543 -0.428 1.00 0.64 O ATOM 894 CB CYS A 60 3.078 7.597 2.828 1.00 0.38 C ATOM 895 SG CYS A 60 2.961 5.852 3.311 1.00 0.36 S ATOM 0 H CYS A 60 0.674 7.684 3.383 1.00 0.48 H new ATOM 0 HA CYS A 60 2.333 9.124 1.515 1.00 0.45 H new ATOM 0 HB2 CYS A 60 4.063 7.759 2.390 1.00 0.38 H new ATOM 0 HB3 CYS A 60 3.029 8.201 3.734 1.00 0.38 H new ATOM 900 N ASN A 61 1.140 6.206 0.641 1.00 0.44 N ATOM 901 CA ASN A 61 1.121 5.148 -0.351 1.00 0.51 C ATOM 902 C ASN A 61 0.155 5.478 -1.487 1.00 0.69 C ATOM 903 O ASN A 61 -0.795 4.742 -1.712 1.00 0.91 O ATOM 904 CB ASN A 61 0.765 3.812 0.329 1.00 0.48 C ATOM 905 CG ASN A 61 -0.677 3.757 0.848 1.00 0.47 C ATOM 906 OD1 ASN A 61 -1.228 4.769 1.285 1.00 0.51 O ATOM 907 ND2 ASN A 61 -1.302 2.587 0.797 1.00 0.46 N ATOM 0 H ASN A 61 0.474 6.058 1.399 1.00 0.44 H new ATOM 0 HA ASN A 61 2.112 5.057 -0.796 1.00 0.51 H new ATOM 0 HB2 ASN A 61 0.919 2.999 -0.381 1.00 0.48 H new ATOM 0 HB3 ASN A 61 1.449 3.643 1.161 1.00 0.48 H new ATOM 0 HD21 ASN A 61 -2.265 2.508 1.125 1.00 0.46 H new ATOM 0 HD22 ASN A 61 -0.820 1.767 0.430 1.00 0.46 H new ATOM 914 N TYR A 62 0.362 6.575 -2.211 1.00 0.85 N ATOM 915 CA TYR A 62 -0.362 6.849 -3.449 1.00 1.21 C ATOM 916 C TYR A 62 0.308 6.030 -4.564 1.00 1.62 C ATOM 917 O TYR A 62 0.716 4.890 -4.343 1.00 2.38 O ATOM 918 CB TYR A 62 -0.236 8.355 -3.753 1.00 1.27 C ATOM 919 CG TYR A 62 -1.444 9.211 -4.083 1.00 1.18 C ATOM 920 CD1 TYR A 62 -2.647 8.651 -4.532 1.00 2.58 C ATOM 921 CD2 TYR A 62 -1.297 10.612 -4.082 1.00 1.94 C ATOM 922 CE1 TYR A 62 -3.739 9.479 -4.849 1.00 2.72 C ATOM 923 CE2 TYR A 62 -2.367 11.442 -4.457 1.00 2.18 C ATOM 924 CZ TYR A 62 -3.600 10.876 -4.814 1.00 1.79 C ATOM 925 OH TYR A 62 -4.649 11.676 -5.156 1.00 2.26 O ATOM 0 H TYR A 62 1.035 7.298 -1.956 1.00 0.85 H new ATOM 0 HA TYR A 62 -1.416 6.582 -3.371 1.00 1.21 H new ATOM 0 HB2 TYR A 62 0.246 8.811 -2.888 1.00 1.27 H new ATOM 0 HB3 TYR A 62 0.455 8.450 -4.590 1.00 1.27 H new ATOM 0 HD1 TYR A 62 -2.736 7.580 -4.635 1.00 2.58 H new ATOM 0 HD2 TYR A 62 -0.355 11.052 -3.791 1.00 1.94 H new ATOM 0 HE1 TYR A 62 -4.687 9.039 -5.120 1.00 2.72 H new ATOM 0 HE2 TYR A 62 -2.240 12.514 -4.470 1.00 2.18 H new ATOM 0 HH TYR A 62 -4.383 12.616 -5.076 1.00 2.26 H new TER 935 TYR A 62