USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 344 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 37 HIS : no HE2:sc= -2.02 K(o=-2.3,f=-3.5!) USER MOD Set 1.2: A 44 TYR OH : rot 30:sc= -0.262 USER MOD Set 2.1: A 21 LYS NZ :NH3+ 161:sc= 1.22 (180deg=-0.0558) USER MOD Set 2.2: A 31 THR OG1 : rot 180:sc= 0.912 USER MOD Set 3.1: A 16 ASN : amide:sc= 1.46 K(o=2.3,f=-7.8!) USER MOD Set 3.2: A 18 THR OG1 : rot 86:sc= 0.837 USER MOD Set 4.1: A 7 SER OG : rot -90:sc= 1.76 USER MOD Set 4.2: A 42 LYS NZ :NH3+ -179:sc= 2.02 (180deg=1.07) USER MOD Single : A 1 ARG N :NH3+ 163:sc= 2.24 (180deg=0.937) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 1.13 (180deg=1.13) USER MOD Single : A 5 THR OG1 : rot -100:sc= -1.05 USER MOD Single : A 9 LYS NZ :NH3+ -145:sc= -1.55! (180deg=-4.23!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0688 USER MOD Single : A 17 ASN : amide:sc= 0.874 K(o=0.87,f=-4!) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 22 ASN : amide:sc= -0.141 K(o=-0.14,f=-4.6!) USER MOD Single : A 26 THR OG1 : rot 68:sc= 1.27 USER MOD Single : A 33 SER OG : rot 11:sc= 0.265 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.534 USER MOD Single : A 47 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.164 -6.231 4.257 1.00 0.00 N ATOM 2 CA ARG A 1 13.767 -6.515 4.602 1.00 0.00 C ATOM 3 C ARG A 1 12.803 -5.735 3.734 1.00 0.00 C ATOM 4 O ARG A 1 13.138 -4.679 3.202 1.00 0.00 O ATOM 5 CB ARG A 1 13.481 -6.229 6.077 1.00 0.00 C ATOM 6 CG ARG A 1 14.033 -7.235 7.062 1.00 0.00 C ATOM 7 CD ARG A 1 13.888 -6.718 8.484 1.00 0.00 C ATOM 8 NE ARG A 1 14.212 -7.758 9.496 1.00 0.00 N ATOM 9 CZ ARG A 1 15.289 -7.744 10.316 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.257 -6.858 10.144 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.404 -8.668 11.283 1.00 0.00 N ATOM 0 H1 ARG A 1 15.783 -6.542 5.032 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.417 -6.740 3.386 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.284 -5.209 4.107 1.00 0.00 H new ATOM 0 HA ARG A 1 13.614 -7.578 4.417 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.887 -5.248 6.323 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.401 -6.170 6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.506 -8.183 6.957 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.083 -7.429 6.844 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.544 -5.859 8.625 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.867 -6.368 8.639 1.00 0.00 H new ATOM 0 HE ARG A 1 13.570 -8.546 9.579 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.196 -6.176 9.388 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.064 -6.857 10.768 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.681 -9.378 11.398 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.214 -8.660 11.902 1.00 0.00 H new ATOM 27 N MET A 2 11.612 -6.278 3.586 1.00 0.00 N ATOM 28 CA MET A 2 10.521 -5.638 2.890 1.00 0.00 C ATOM 29 C MET A 2 9.513 -5.230 3.900 1.00 0.00 C ATOM 30 O MET A 2 8.789 -6.048 4.445 1.00 0.00 O ATOM 31 CB MET A 2 9.900 -6.565 1.849 1.00 0.00 C ATOM 32 CG MET A 2 10.777 -6.789 0.639 1.00 0.00 C ATOM 33 SD MET A 2 10.082 -7.973 -0.523 1.00 0.00 S ATOM 34 CE MET A 2 11.341 -7.985 -1.797 1.00 0.00 C ATOM 0 H MET A 2 11.373 -7.198 3.956 1.00 0.00 H new ATOM 0 HA MET A 2 10.892 -4.767 2.350 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.684 -7.527 2.314 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.947 -6.147 1.524 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.934 -5.838 0.130 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.755 -7.141 0.966 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.051 -8.675 -2.589 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.449 -6.983 -2.211 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.290 -8.304 -1.367 1.00 0.00 H new ATOM 44 N CYS A 3 9.551 -3.991 4.218 1.00 0.00 N ATOM 45 CA CYS A 3 8.657 -3.424 5.171 1.00 0.00 C ATOM 46 C CYS A 3 7.327 -3.129 4.538 1.00 0.00 C ATOM 47 O CYS A 3 7.227 -2.268 3.656 1.00 0.00 O ATOM 48 CB CYS A 3 9.256 -2.162 5.768 1.00 0.00 C ATOM 49 SG CYS A 3 10.454 -2.425 7.119 1.00 0.00 S ATOM 0 H CYS A 3 10.213 -3.325 3.820 1.00 0.00 H new ATOM 0 HA CYS A 3 8.500 -4.146 5.972 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.749 -1.603 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.445 -1.537 6.142 1.00 0.00 H new ATOM 54 N LYS A 4 6.315 -3.828 4.990 1.00 0.00 N ATOM 55 CA LYS A 4 4.991 -3.656 4.482 1.00 0.00 C ATOM 56 C LYS A 4 4.281 -2.633 5.366 1.00 0.00 C ATOM 57 O LYS A 4 4.015 -2.880 6.532 1.00 0.00 O ATOM 58 CB LYS A 4 4.257 -5.011 4.487 1.00 0.00 C ATOM 59 CG LYS A 4 2.943 -4.993 3.741 1.00 0.00 C ATOM 60 CD LYS A 4 2.265 -6.358 3.674 1.00 0.00 C ATOM 61 CE LYS A 4 1.799 -6.863 5.035 1.00 0.00 C ATOM 62 NZ LYS A 4 1.111 -8.179 4.933 1.00 0.00 N ATOM 0 H LYS A 4 6.395 -4.533 5.723 1.00 0.00 H new ATOM 0 HA LYS A 4 5.007 -3.294 3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.906 -5.767 4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.075 -5.312 5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.270 -4.285 4.223 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.114 -4.631 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.408 -6.299 3.003 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.958 -7.080 3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.656 -6.952 5.702 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.123 -6.133 5.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.810 -8.488 5.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.278 -8.088 4.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.764 -8.882 4.531 1.00 0.00 H new ATOM 76 N THR A 5 4.037 -1.492 4.805 1.00 0.00 N ATOM 77 CA THR A 5 3.470 -0.359 5.484 1.00 0.00 C ATOM 78 C THR A 5 2.040 -0.098 4.976 1.00 0.00 C ATOM 79 O THR A 5 1.818 -0.102 3.792 1.00 0.00 O ATOM 80 CB THR A 5 4.373 0.838 5.150 1.00 0.00 C ATOM 81 OG1 THR A 5 5.728 0.520 5.548 1.00 0.00 O ATOM 82 CG2 THR A 5 3.911 2.119 5.808 1.00 0.00 C ATOM 0 H THR A 5 4.234 -1.311 3.821 1.00 0.00 H new ATOM 0 HA THR A 5 3.413 -0.528 6.559 1.00 0.00 H new ATOM 0 HB THR A 5 4.323 1.014 4.075 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.924 0.944 6.410 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.586 2.931 5.537 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.902 2.358 5.471 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.911 1.993 6.891 1.00 0.00 H new ATOM 90 N PRO A 6 1.056 0.077 5.859 1.00 0.00 N ATOM 91 CA PRO A 6 -0.311 0.375 5.437 1.00 0.00 C ATOM 92 C PRO A 6 -0.417 1.745 4.768 1.00 0.00 C ATOM 93 O PRO A 6 0.035 2.741 5.317 1.00 0.00 O ATOM 94 CB PRO A 6 -1.119 0.349 6.739 1.00 0.00 C ATOM 95 CG PRO A 6 -0.121 0.525 7.837 1.00 0.00 C ATOM 96 CD PRO A 6 1.192 -0.002 7.323 1.00 0.00 C ATOM 0 HA PRO A 6 -0.669 -0.340 4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.863 1.146 6.754 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.658 -0.592 6.847 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.033 1.575 8.115 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.431 -0.016 8.731 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.030 0.597 7.679 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.369 -1.026 7.653 1.00 0.00 H new ATOM 104 N SER A 7 -0.993 1.756 3.579 1.00 0.00 N ATOM 105 CA SER A 7 -1.196 2.981 2.804 1.00 0.00 C ATOM 106 C SER A 7 -2.068 3.981 3.560 1.00 0.00 C ATOM 107 O SER A 7 -3.048 3.578 4.261 1.00 0.00 O ATOM 108 CB SER A 7 -1.835 2.622 1.476 1.00 0.00 C ATOM 109 OG SER A 7 -2.963 1.736 1.688 1.00 0.00 O ATOM 0 H SER A 7 -1.337 0.915 3.116 1.00 0.00 H new ATOM 0 HA SER A 7 -0.229 3.455 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.165 3.527 0.966 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.101 2.141 0.829 1.00 0.00 H new ATOM 0 HG SER A 7 -2.656 0.805 1.669 1.00 0.00 H new ATOM 115 N GLY A 8 -1.751 5.236 3.414 1.00 0.00 N ATOM 116 CA GLY A 8 -2.436 6.265 4.123 1.00 0.00 C ATOM 117 C GLY A 8 -3.540 6.945 3.335 1.00 0.00 C ATOM 118 O GLY A 8 -4.511 7.404 3.924 1.00 0.00 O ATOM 0 H GLY A 8 -1.009 5.569 2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.864 5.840 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.712 7.018 4.434 1.00 0.00 H new ATOM 122 N LYS A 9 -3.438 7.012 2.008 1.00 0.00 N ATOM 123 CA LYS A 9 -4.444 7.747 1.275 1.00 0.00 C ATOM 124 C LYS A 9 -5.151 6.903 0.281 1.00 0.00 C ATOM 125 O LYS A 9 -6.016 7.383 -0.499 1.00 0.00 O ATOM 126 CB LYS A 9 -3.892 9.036 0.695 1.00 0.00 C ATOM 127 CG LYS A 9 -2.652 8.905 -0.104 1.00 0.00 C ATOM 128 CD LYS A 9 -2.902 8.382 -1.489 1.00 0.00 C ATOM 129 CE LYS A 9 -3.644 9.341 -2.431 1.00 0.00 C ATOM 130 NZ LYS A 9 -5.069 9.587 -2.054 1.00 0.00 N ATOM 0 H LYS A 9 -2.701 6.584 1.447 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.210 8.046 1.991 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.660 9.488 0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.702 9.729 1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.164 9.878 -0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.962 8.237 0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.944 8.125 -1.941 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.476 7.459 -1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.115 10.294 -2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.612 8.937 -3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.642 9.699 -2.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.426 8.781 -1.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.132 10.453 -1.481 1.00 0.00 H new ATOM 193 N TYR A 13 -10.625 -0.613 -3.015 1.00 0.00 N ATOM 194 CA TYR A 13 -10.271 -2.009 -3.150 1.00 0.00 C ATOM 195 C TYR A 13 -8.932 -2.191 -3.834 1.00 0.00 C ATOM 196 O TYR A 13 -8.756 -1.809 -4.991 1.00 0.00 O ATOM 197 CB TYR A 13 -11.347 -2.755 -3.933 1.00 0.00 C ATOM 198 CG TYR A 13 -12.273 -3.583 -3.087 1.00 0.00 C ATOM 199 CD1 TYR A 13 -12.006 -4.921 -2.886 1.00 0.00 C ATOM 200 CD2 TYR A 13 -13.405 -3.041 -2.492 1.00 0.00 C ATOM 201 CE1 TYR A 13 -12.825 -5.709 -2.124 1.00 0.00 C ATOM 202 CE2 TYR A 13 -14.242 -3.826 -1.719 1.00 0.00 C ATOM 203 CZ TYR A 13 -13.945 -5.162 -1.541 1.00 0.00 C ATOM 204 OH TYR A 13 -14.760 -5.952 -0.774 1.00 0.00 O ATOM 0 HA TYR A 13 -10.195 -2.420 -2.143 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.938 -2.031 -4.494 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.863 -3.405 -4.662 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.129 -5.357 -3.341 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.634 -1.995 -2.634 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.594 -6.754 -1.981 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.120 -3.397 -1.259 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.507 -5.417 -0.433 1.00 0.00 H new ATOM 214 N CYS A 14 -7.999 -2.795 -3.145 1.00 0.00 N ATOM 215 CA CYS A 14 -6.707 -3.060 -3.720 1.00 0.00 C ATOM 216 C CYS A 14 -6.738 -4.410 -4.425 1.00 0.00 C ATOM 217 O CYS A 14 -6.283 -5.415 -3.900 1.00 0.00 O ATOM 218 CB CYS A 14 -5.607 -3.044 -2.660 1.00 0.00 C ATOM 219 SG CYS A 14 -3.915 -2.819 -3.312 1.00 0.00 S ATOM 0 H CYS A 14 -8.111 -3.113 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.481 -2.272 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.817 -2.243 -1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.645 -3.980 -2.104 1.00 0.00 H new ATOM 224 N VAL A 15 -7.454 -4.453 -5.503 1.00 0.00 N ATOM 225 CA VAL A 15 -7.475 -5.605 -6.380 1.00 0.00 C ATOM 226 C VAL A 15 -6.119 -5.761 -7.074 1.00 0.00 C ATOM 227 O VAL A 15 -5.452 -6.785 -6.934 1.00 0.00 O ATOM 228 CB VAL A 15 -8.600 -5.488 -7.451 1.00 0.00 C ATOM 229 CG1 VAL A 15 -8.617 -6.705 -8.370 1.00 0.00 C ATOM 230 CG2 VAL A 15 -9.959 -5.301 -6.790 1.00 0.00 C ATOM 0 H VAL A 15 -8.051 -3.686 -5.812 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.678 -6.484 -5.768 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.387 -4.609 -8.059 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.413 -6.594 -9.106 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.658 -6.788 -8.882 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.792 -7.604 -7.780 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.729 -5.222 -7.557 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.172 -6.156 -6.149 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.950 -4.391 -6.190 1.00 0.00 H new ATOM 240 N ASN A 16 -5.707 -4.723 -7.762 1.00 0.00 N ATOM 241 CA ASN A 16 -4.478 -4.752 -8.537 1.00 0.00 C ATOM 242 C ASN A 16 -3.373 -4.036 -7.776 1.00 0.00 C ATOM 243 O ASN A 16 -3.536 -2.871 -7.368 1.00 0.00 O ATOM 244 CB ASN A 16 -4.704 -4.069 -9.910 1.00 0.00 C ATOM 245 CG ASN A 16 -3.525 -4.197 -10.896 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.373 -4.360 -10.514 1.00 0.00 O ATOM 247 ND2 ASN A 16 -3.804 -4.069 -12.166 1.00 0.00 N ATOM 0 H ASN A 16 -6.208 -3.835 -7.804 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.183 -5.788 -8.702 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.594 -4.497 -10.371 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.908 -3.011 -9.745 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.056 -4.104 -12.859 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.770 -3.934 -12.465 1.00 0.00 H new ATOM 254 N ASN A 17 -2.253 -4.729 -7.625 1.00 0.00 N ATOM 255 CA ASN A 17 -1.049 -4.228 -6.935 1.00 0.00 C ATOM 256 C ASN A 17 -0.552 -2.931 -7.552 1.00 0.00 C ATOM 257 O ASN A 17 -0.021 -2.093 -6.869 1.00 0.00 O ATOM 258 CB ASN A 17 0.081 -5.274 -7.004 1.00 0.00 C ATOM 259 CG ASN A 17 -0.223 -6.552 -6.244 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.876 -6.541 -5.215 1.00 0.00 O ATOM 261 ND2 ASN A 17 0.223 -7.667 -6.762 1.00 0.00 N ATOM 0 H ASN A 17 -2.143 -5.678 -7.983 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.325 -4.042 -5.897 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.273 -5.520 -8.048 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.996 -4.834 -6.607 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.027 -8.557 -6.304 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.767 -7.647 -7.624 1.00 0.00 H new ATOM 268 N THR A 18 -0.762 -2.775 -8.843 1.00 0.00 N ATOM 269 CA THR A 18 -0.335 -1.601 -9.591 1.00 0.00 C ATOM 270 C THR A 18 -1.074 -0.315 -9.095 1.00 0.00 C ATOM 271 O THR A 18 -0.516 0.776 -9.131 1.00 0.00 O ATOM 272 CB THR A 18 -0.635 -1.840 -11.083 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.076 -3.109 -11.458 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.041 -0.752 -11.964 1.00 0.00 C ATOM 0 H THR A 18 -1.242 -3.470 -9.415 1.00 0.00 H new ATOM 0 HA THR A 18 0.733 -1.446 -9.438 1.00 0.00 H new ATOM 0 HB THR A 18 -1.716 -1.826 -11.225 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.720 -3.821 -11.261 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.276 -0.960 -13.008 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.461 0.214 -11.683 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.041 -0.729 -11.834 1.00 0.00 H new ATOM 282 N ASN A 19 -2.303 -0.468 -8.581 1.00 0.00 N ATOM 283 CA ASN A 19 -3.070 0.678 -8.093 1.00 0.00 C ATOM 284 C ASN A 19 -2.470 1.097 -6.780 1.00 0.00 C ATOM 285 O ASN A 19 -2.186 2.276 -6.552 1.00 0.00 O ATOM 286 CB ASN A 19 -4.550 0.310 -7.892 1.00 0.00 C ATOM 287 CG ASN A 19 -5.413 1.506 -7.501 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.135 2.630 -7.874 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.468 1.261 -6.754 1.00 0.00 N ATOM 0 H ASN A 19 -2.780 -1.366 -8.495 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.028 1.487 -8.822 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.939 -0.126 -8.812 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.627 -0.455 -7.119 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.081 2.025 -6.471 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.673 0.307 -6.458 1.00 0.00 H new ATOM 296 N CYS A 20 -2.205 0.088 -5.950 1.00 0.00 N ATOM 297 CA CYS A 20 -1.560 0.261 -4.651 1.00 0.00 C ATOM 298 C CYS A 20 -0.271 0.933 -4.875 1.00 0.00 C ATOM 299 O CYS A 20 0.079 1.899 -4.220 1.00 0.00 O ATOM 300 CB CYS A 20 -1.199 -1.086 -4.073 1.00 0.00 C ATOM 301 SG CYS A 20 -0.670 -1.044 -2.347 1.00 0.00 S ATOM 0 H CYS A 20 -2.435 -0.882 -6.164 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.232 0.813 -3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.061 -1.747 -4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.401 -1.523 -4.674 1.00 0.00 H new ATOM 306 N LYS A 21 0.411 0.402 -5.861 1.00 0.00 N ATOM 307 CA LYS A 21 1.699 0.783 -6.234 1.00 0.00 C ATOM 308 C LYS A 21 1.726 2.264 -6.474 1.00 0.00 C ATOM 309 O LYS A 21 2.476 2.956 -5.852 1.00 0.00 O ATOM 310 CB LYS A 21 2.065 0.083 -7.507 1.00 0.00 C ATOM 311 CG LYS A 21 3.452 -0.439 -7.619 1.00 0.00 C ATOM 312 CD LYS A 21 3.544 -1.228 -8.903 1.00 0.00 C ATOM 313 CE LYS A 21 4.925 -1.725 -9.157 1.00 0.00 C ATOM 314 NZ LYS A 21 5.399 -2.672 -8.111 1.00 0.00 N ATOM 0 H LYS A 21 0.036 -0.349 -6.441 1.00 0.00 H new ATOM 0 HA LYS A 21 2.403 0.521 -5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.378 -0.752 -7.643 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.896 0.774 -8.333 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.170 0.381 -7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.693 -1.071 -6.764 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.857 -2.073 -8.859 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.225 -0.602 -9.736 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.956 -2.219 -10.128 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.608 -0.877 -9.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.199 -3.225 -8.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.704 -2.138 -7.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.625 -3.316 -7.849 1.00 0.00 H new ATOM 328 N ASN A 22 0.840 2.729 -7.350 1.00 0.00 N ATOM 329 CA ASN A 22 0.785 4.138 -7.733 1.00 0.00 C ATOM 330 C ASN A 22 0.509 5.005 -6.538 1.00 0.00 C ATOM 331 O ASN A 22 1.196 6.011 -6.320 1.00 0.00 O ATOM 332 CB ASN A 22 -0.265 4.400 -8.825 1.00 0.00 C ATOM 333 CG ASN A 22 0.066 3.733 -10.144 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.237 3.524 -10.476 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.945 3.403 -10.910 1.00 0.00 N ATOM 0 H ASN A 22 0.144 2.145 -7.812 1.00 0.00 H new ATOM 0 HA ASN A 22 1.762 4.393 -8.143 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.236 4.045 -8.479 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.356 5.475 -8.982 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.777 2.958 -11.813 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.900 3.591 -10.604 1.00 0.00 H new ATOM 342 N VAL A 23 -0.454 4.591 -5.741 1.00 0.00 N ATOM 343 CA VAL A 23 -0.821 5.316 -4.544 1.00 0.00 C ATOM 344 C VAL A 23 0.363 5.401 -3.577 1.00 0.00 C ATOM 345 O VAL A 23 0.723 6.483 -3.140 1.00 0.00 O ATOM 346 CB VAL A 23 -2.059 4.691 -3.863 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.417 5.423 -2.588 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.240 4.707 -4.820 1.00 0.00 C ATOM 0 H VAL A 23 -1.002 3.746 -5.904 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.090 6.331 -4.836 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.816 3.661 -3.602 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.292 4.957 -2.135 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.579 5.374 -1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.638 6.465 -2.817 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.109 4.265 -4.333 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.466 5.735 -5.102 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.993 4.132 -5.713 1.00 0.00 H new ATOM 358 N CYS A 24 0.991 4.277 -3.319 1.00 0.00 N ATOM 359 CA CYS A 24 2.171 4.204 -2.467 1.00 0.00 C ATOM 360 C CYS A 24 3.327 5.021 -3.049 1.00 0.00 C ATOM 361 O CYS A 24 4.043 5.699 -2.328 1.00 0.00 O ATOM 362 CB CYS A 24 2.575 2.743 -2.258 1.00 0.00 C ATOM 363 SG CYS A 24 1.380 1.805 -1.286 1.00 0.00 S ATOM 0 H CYS A 24 0.700 3.375 -3.695 1.00 0.00 H new ATOM 0 HA CYS A 24 1.926 4.638 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.698 2.265 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.544 2.709 -1.761 1.00 0.00 H new ATOM 368 N ARG A 25 3.468 4.997 -4.359 1.00 0.00 N ATOM 369 CA ARG A 25 4.503 5.765 -5.039 1.00 0.00 C ATOM 370 C ARG A 25 4.217 7.263 -4.927 1.00 0.00 C ATOM 371 O ARG A 25 5.120 8.075 -4.981 1.00 0.00 O ATOM 372 CB ARG A 25 4.642 5.302 -6.491 1.00 0.00 C ATOM 373 CG ARG A 25 5.153 3.865 -6.585 1.00 0.00 C ATOM 374 CD ARG A 25 4.867 3.241 -7.937 1.00 0.00 C ATOM 375 NE ARG A 25 5.665 3.820 -9.005 1.00 0.00 N ATOM 376 CZ ARG A 25 5.240 4.110 -10.250 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.959 3.929 -10.593 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.104 4.598 -11.150 1.00 0.00 N ATOM 0 H ARG A 25 2.875 4.450 -4.983 1.00 0.00 H new ATOM 0 HA ARG A 25 5.462 5.587 -4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.676 5.377 -6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.326 5.966 -7.020 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.227 3.851 -6.400 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.687 3.264 -5.804 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.060 2.169 -7.886 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.810 3.364 -8.172 1.00 0.00 H new ATOM 0 HE ARG A 25 6.641 4.027 -8.791 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.294 3.568 -9.909 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.648 4.152 -11.538 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.079 4.749 -10.891 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.787 4.819 -12.094 1.00 0.00 H new ATOM 392 N THR A 26 2.948 7.598 -4.748 1.00 0.00 N ATOM 393 CA THR A 26 2.537 8.969 -4.506 1.00 0.00 C ATOM 394 C THR A 26 2.774 9.333 -3.014 1.00 0.00 C ATOM 395 O THR A 26 3.171 10.451 -2.693 1.00 0.00 O ATOM 396 CB THR A 26 1.034 9.155 -4.850 1.00 0.00 C ATOM 397 OG1 THR A 26 0.776 8.681 -6.183 1.00 0.00 O ATOM 398 CG2 THR A 26 0.619 10.619 -4.759 1.00 0.00 C ATOM 0 H THR A 26 2.178 6.929 -4.767 1.00 0.00 H new ATOM 0 HA THR A 26 3.129 9.626 -5.143 1.00 0.00 H new ATOM 0 HB THR A 26 0.455 8.582 -4.126 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.886 7.708 -6.211 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.438 10.713 -5.006 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.789 10.983 -3.746 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.209 11.209 -5.460 1.00 0.00 H new ATOM 406 N GLU A 27 2.531 8.363 -2.121 1.00 0.00 N ATOM 407 CA GLU A 27 2.720 8.551 -0.675 1.00 0.00 C ATOM 408 C GLU A 27 4.211 8.665 -0.314 1.00 0.00 C ATOM 409 O GLU A 27 4.571 9.267 0.694 1.00 0.00 O ATOM 410 CB GLU A 27 2.023 7.425 0.135 1.00 0.00 C ATOM 411 CG GLU A 27 0.505 7.395 -0.045 1.00 0.00 C ATOM 412 CD GLU A 27 -0.236 6.344 0.792 1.00 0.00 C ATOM 413 OE1 GLU A 27 -1.439 6.048 0.487 1.00 0.00 O ATOM 414 OE2 GLU A 27 0.317 5.844 1.768 1.00 0.00 O ATOM 0 H GLU A 27 2.200 7.433 -2.378 1.00 0.00 H new ATOM 0 HA GLU A 27 2.246 9.493 -0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.436 6.462 -0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.253 7.553 1.193 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.107 8.379 0.203 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.284 7.218 -1.098 1.00 0.00 H new ATOM 421 N GLY A 28 5.060 8.089 -1.145 1.00 0.00 N ATOM 422 CA GLY A 28 6.494 8.205 -0.939 1.00 0.00 C ATOM 423 C GLY A 28 7.163 6.864 -0.763 1.00 0.00 C ATOM 424 O GLY A 28 8.157 6.736 -0.050 1.00 0.00 O ATOM 0 H GLY A 28 4.787 7.541 -1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.939 8.721 -1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.683 8.820 -0.059 1.00 0.00 H new ATOM 428 N PHE A 29 6.618 5.869 -1.399 1.00 0.00 N ATOM 429 CA PHE A 29 7.134 4.532 -1.310 1.00 0.00 C ATOM 430 C PHE A 29 7.563 4.055 -2.675 1.00 0.00 C ATOM 431 O PHE A 29 6.972 4.445 -3.678 1.00 0.00 O ATOM 432 CB PHE A 29 6.070 3.587 -0.777 1.00 0.00 C ATOM 433 CG PHE A 29 5.587 3.910 0.592 1.00 0.00 C ATOM 434 CD1 PHE A 29 6.146 3.296 1.687 1.00 0.00 C ATOM 435 CD2 PHE A 29 4.557 4.815 0.780 1.00 0.00 C ATOM 436 CE1 PHE A 29 5.690 3.572 2.951 1.00 0.00 C ATOM 437 CE2 PHE A 29 4.091 5.107 2.037 1.00 0.00 C ATOM 438 CZ PHE A 29 4.656 4.483 3.132 1.00 0.00 C ATOM 0 H PHE A 29 5.798 5.961 -1.998 1.00 0.00 H new ATOM 0 HA PHE A 29 7.987 4.540 -0.632 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.220 3.595 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.470 2.573 -0.778 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.952 2.590 1.551 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.113 5.299 -0.077 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.134 3.082 3.805 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.289 5.819 2.169 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.295 4.702 4.126 1.00 0.00 H new ATOM 448 N PRO A 30 8.590 3.199 -2.734 1.00 0.00 N ATOM 449 CA PRO A 30 9.071 2.637 -3.996 1.00 0.00 C ATOM 450 C PRO A 30 8.006 1.788 -4.700 1.00 0.00 C ATOM 451 O PRO A 30 7.910 1.771 -5.936 1.00 0.00 O ATOM 452 CB PRO A 30 10.254 1.743 -3.584 1.00 0.00 C ATOM 453 CG PRO A 30 10.151 1.574 -2.105 1.00 0.00 C ATOM 454 CD PRO A 30 9.394 2.754 -1.581 1.00 0.00 C ATOM 0 HA PRO A 30 9.338 3.425 -4.700 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.208 0.779 -4.090 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.204 2.203 -3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.637 0.645 -1.858 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.141 1.520 -1.653 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.763 2.481 -0.735 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.067 3.539 -1.236 1.00 0.00 H new ATOM 462 N THR A 31 7.199 1.087 -3.925 1.00 0.00 N ATOM 463 CA THR A 31 6.232 0.215 -4.491 1.00 0.00 C ATOM 464 C THR A 31 5.105 -0.034 -3.498 1.00 0.00 C ATOM 465 O THR A 31 5.200 0.342 -2.324 1.00 0.00 O ATOM 466 CB THR A 31 6.914 -1.128 -4.942 1.00 0.00 C ATOM 467 OG1 THR A 31 5.958 -2.070 -5.510 1.00 0.00 O ATOM 468 CG2 THR A 31 7.674 -1.770 -3.779 1.00 0.00 C ATOM 0 H THR A 31 7.207 1.116 -2.905 1.00 0.00 H new ATOM 0 HA THR A 31 5.798 0.682 -5.375 1.00 0.00 H new ATOM 0 HB THR A 31 7.624 -0.874 -5.729 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.425 -2.889 -5.778 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.137 -2.698 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.446 -1.086 -3.427 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.981 -1.985 -2.966 1.00 0.00 H new ATOM 476 N GLY A 32 4.071 -0.661 -3.971 1.00 0.00 N ATOM 477 CA GLY A 32 2.943 -0.976 -3.199 1.00 0.00 C ATOM 478 C GLY A 32 2.384 -2.241 -3.724 1.00 0.00 C ATOM 479 O GLY A 32 2.584 -2.550 -4.917 1.00 0.00 O ATOM 0 H GLY A 32 4.003 -0.971 -4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.215 -1.084 -2.149 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.204 -0.177 -3.257 1.00 0.00 H new ATOM 483 N SER A 33 1.745 -2.957 -2.880 1.00 0.00 N ATOM 484 CA SER A 33 1.175 -4.242 -3.169 1.00 0.00 C ATOM 485 C SER A 33 -0.042 -4.481 -2.251 1.00 0.00 C ATOM 486 O SER A 33 -0.145 -3.887 -1.180 1.00 0.00 O ATOM 487 CB SER A 33 2.256 -5.313 -2.987 1.00 0.00 C ATOM 488 OG SER A 33 3.216 -5.324 -4.050 1.00 0.00 O ATOM 0 H SER A 33 1.590 -2.660 -1.917 1.00 0.00 H new ATOM 0 HA SER A 33 0.822 -4.289 -4.199 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.771 -5.145 -2.041 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.782 -6.293 -2.922 1.00 0.00 H new ATOM 0 HG SER A 33 3.098 -4.525 -4.605 1.00 0.00 H new ATOM 494 N CYS A 34 -0.935 -5.330 -2.659 1.00 0.00 N ATOM 495 CA CYS A 34 -2.179 -5.512 -1.964 1.00 0.00 C ATOM 496 C CYS A 34 -2.090 -6.616 -0.929 1.00 0.00 C ATOM 497 O CYS A 34 -1.294 -7.552 -1.065 1.00 0.00 O ATOM 498 CB CYS A 34 -3.279 -5.804 -2.966 1.00 0.00 C ATOM 499 SG CYS A 34 -3.433 -4.541 -4.284 1.00 0.00 S ATOM 0 H CYS A 34 -0.824 -5.919 -3.485 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.410 -4.591 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.091 -6.774 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.229 -5.881 -2.437 1.00 0.00 H new ATOM 504 N ASP A 35 -2.905 -6.492 0.088 1.00 0.00 N ATOM 505 CA ASP A 35 -2.936 -7.391 1.215 1.00 0.00 C ATOM 506 C ASP A 35 -4.373 -7.517 1.706 1.00 0.00 C ATOM 507 O ASP A 35 -5.222 -6.633 1.430 1.00 0.00 O ATOM 508 CB ASP A 35 -2.056 -6.778 2.289 1.00 0.00 C ATOM 509 CG ASP A 35 -2.021 -7.513 3.622 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.167 -8.404 3.791 1.00 0.00 O ATOM 511 OD2 ASP A 35 -2.795 -7.143 4.538 1.00 0.00 O ATOM 0 H ASP A 35 -3.588 -5.738 0.157 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.576 -8.386 0.953 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.038 -6.715 1.905 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.393 -5.757 2.468 1.00 0.00 H new ATOM 516 N PHE A 36 -4.663 -8.579 2.402 1.00 0.00 N ATOM 517 CA PHE A 36 -5.971 -8.821 2.903 1.00 0.00 C ATOM 518 C PHE A 36 -5.860 -8.930 4.402 1.00 0.00 C ATOM 519 O PHE A 36 -5.326 -9.896 4.926 1.00 0.00 O ATOM 520 CB PHE A 36 -6.551 -10.127 2.313 1.00 0.00 C ATOM 521 CG PHE A 36 -8.034 -10.395 2.597 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.848 -10.889 1.598 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.599 -10.161 3.852 1.00 0.00 C ATOM 524 CE1 PHE A 36 -10.188 -11.150 1.835 1.00 0.00 C ATOM 525 CE2 PHE A 36 -9.931 -10.414 4.095 1.00 0.00 C ATOM 526 CZ PHE A 36 -10.730 -10.910 3.086 1.00 0.00 C ATOM 0 H PHE A 36 -3.985 -9.305 2.636 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.643 -8.010 2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.406 -10.109 1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.971 -10.965 2.699 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.435 -11.075 0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.980 -9.774 4.648 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.810 -11.541 1.043 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.349 -10.225 5.073 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.775 -11.110 3.271 1.00 0.00 H new ATOM 536 N HIS A 37 -6.336 -7.932 5.078 1.00 0.00 N ATOM 537 CA HIS A 37 -6.335 -7.954 6.522 1.00 0.00 C ATOM 538 C HIS A 37 -7.655 -7.376 7.007 1.00 0.00 C ATOM 539 O HIS A 37 -7.858 -7.137 8.194 1.00 0.00 O ATOM 540 CB HIS A 37 -5.140 -7.127 7.065 1.00 0.00 C ATOM 541 CG HIS A 37 -5.353 -5.642 7.133 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.610 -4.976 8.308 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.306 -4.701 6.181 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.707 -3.692 8.067 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.522 -3.490 6.785 1.00 0.00 N ATOM 0 H HIS A 37 -6.732 -7.089 4.662 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.227 -8.976 6.886 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.897 -7.487 8.065 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.271 -7.322 6.436 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.710 -5.413 9.224 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.130 -4.867 5.128 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.906 -2.927 8.803 1.00 0.00 H new ATOM 554 N VAL A 38 -8.526 -7.133 6.057 1.00 0.00 N ATOM 555 CA VAL A 38 -9.797 -6.472 6.273 1.00 0.00 C ATOM 556 C VAL A 38 -10.769 -6.993 5.272 1.00 0.00 C ATOM 557 O VAL A 38 -10.346 -7.536 4.269 1.00 0.00 O ATOM 558 CB VAL A 38 -9.704 -4.912 6.097 1.00 0.00 C ATOM 559 CG1 VAL A 38 -9.068 -4.237 7.299 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.901 -4.560 4.832 1.00 0.00 C ATOM 0 H VAL A 38 -8.369 -7.396 5.084 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.109 -6.676 7.297 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.725 -4.543 6.002 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.025 -3.161 7.132 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.663 -4.442 8.189 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.058 -4.622 7.441 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.846 -3.477 4.725 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.894 -4.968 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.394 -4.986 3.958 1.00 0.00 H new ATOM 570 N ALA A 39 -12.053 -6.821 5.540 1.00 0.00 N ATOM 571 CA ALA A 39 -13.095 -7.232 4.622 1.00 0.00 C ATOM 572 C ALA A 39 -13.080 -6.316 3.415 1.00 0.00 C ATOM 573 O ALA A 39 -13.741 -5.282 3.377 1.00 0.00 O ATOM 574 CB ALA A 39 -14.460 -7.247 5.298 1.00 0.00 C ATOM 0 H ALA A 39 -12.399 -6.393 6.399 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.901 -8.254 4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.218 -7.560 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.444 -7.944 6.136 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.696 -6.247 5.663 1.00 0.00 H new ATOM 580 N GLY A 40 -12.226 -6.657 2.519 1.00 0.00 N ATOM 581 CA GLY A 40 -12.000 -5.927 1.343 1.00 0.00 C ATOM 582 C GLY A 40 -10.592 -6.184 0.907 1.00 0.00 C ATOM 583 O GLY A 40 -10.084 -7.290 1.095 1.00 0.00 O ATOM 0 H GLY A 40 -11.644 -7.491 2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.702 -6.229 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.157 -4.863 1.518 1.00 0.00 H new ATOM 587 N ARG A 41 -9.937 -5.190 0.369 1.00 0.00 N ATOM 588 CA ARG A 41 -8.570 -5.336 -0.090 1.00 0.00 C ATOM 589 C ARG A 41 -7.791 -4.096 0.232 1.00 0.00 C ATOM 590 O ARG A 41 -8.112 -3.019 -0.264 1.00 0.00 O ATOM 591 CB ARG A 41 -8.522 -5.643 -1.591 1.00 0.00 C ATOM 592 CG ARG A 41 -9.059 -7.009 -1.920 1.00 0.00 C ATOM 593 CD ARG A 41 -9.070 -7.379 -3.389 1.00 0.00 C ATOM 594 NE ARG A 41 -7.722 -7.643 -3.911 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.315 -8.794 -4.474 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.094 -9.882 -4.425 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.122 -8.859 -5.069 1.00 0.00 N ATOM 0 H ARG A 41 -10.328 -4.258 0.234 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.115 -6.180 0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.098 -4.891 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.492 -5.568 -1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.467 -7.750 -1.383 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.078 -7.079 -1.540 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.692 -8.262 -3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.526 -6.571 -3.961 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.038 -6.890 -3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.000 -9.840 -3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.781 -10.753 -4.854 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.520 -8.036 -5.096 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.812 -9.732 -5.496 1.00 0.00 H new ATOM 611 N LYS A 42 -6.749 -4.242 1.020 1.00 0.00 N ATOM 612 CA LYS A 42 -6.010 -3.114 1.499 1.00 0.00 C ATOM 613 C LYS A 42 -4.662 -3.034 0.822 1.00 0.00 C ATOM 614 O LYS A 42 -4.026 -4.030 0.568 1.00 0.00 O ATOM 615 CB LYS A 42 -5.884 -3.176 3.042 1.00 0.00 C ATOM 616 CG LYS A 42 -5.083 -2.038 3.714 1.00 0.00 C ATOM 617 CD LYS A 42 -5.559 -0.635 3.330 1.00 0.00 C ATOM 618 CE LYS A 42 -4.864 0.416 4.184 1.00 0.00 C ATOM 619 NZ LYS A 42 -4.976 1.812 3.619 1.00 0.00 N ATOM 0 H LYS A 42 -6.398 -5.144 1.341 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.549 -2.200 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.888 -3.183 3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.418 -4.125 3.309 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.149 -2.150 4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.031 -2.140 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.352 -0.450 2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.639 -0.562 3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.292 0.401 5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.810 0.155 4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.469 2.478 4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.558 1.836 2.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.978 2.085 3.564 1.00 0.00 H new ATOM 633 N CYS A 43 -4.294 -1.851 0.486 1.00 0.00 N ATOM 634 CA CYS A 43 -3.032 -1.561 -0.126 1.00 0.00 C ATOM 635 C CYS A 43 -1.961 -1.386 0.934 1.00 0.00 C ATOM 636 O CYS A 43 -2.206 -0.756 1.993 1.00 0.00 O ATOM 637 CB CYS A 43 -3.199 -0.286 -0.934 1.00 0.00 C ATOM 638 SG CYS A 43 -1.698 0.484 -1.557 1.00 0.00 S ATOM 0 H CYS A 43 -4.876 -1.026 0.631 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.721 -2.381 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.846 -0.505 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.722 0.442 -0.314 1.00 0.00 H new ATOM 643 N TYR A 44 -0.828 -1.963 0.699 1.00 0.00 N ATOM 644 CA TYR A 44 0.305 -1.818 1.541 1.00 0.00 C ATOM 645 C TYR A 44 1.493 -1.427 0.733 1.00 0.00 C ATOM 646 O TYR A 44 1.757 -1.968 -0.329 1.00 0.00 O ATOM 647 CB TYR A 44 0.613 -3.069 2.304 1.00 0.00 C ATOM 648 CG TYR A 44 -0.243 -3.306 3.509 1.00 0.00 C ATOM 649 CD1 TYR A 44 0.264 -3.109 4.781 1.00 0.00 C ATOM 650 CD2 TYR A 44 -1.528 -3.757 3.385 1.00 0.00 C ATOM 651 CE1 TYR A 44 -0.485 -3.367 5.889 1.00 0.00 C ATOM 652 CE2 TYR A 44 -2.298 -4.008 4.483 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.763 -3.813 5.742 1.00 0.00 C ATOM 654 OH TYR A 44 -2.499 -4.104 6.851 1.00 0.00 O ATOM 0 H TYR A 44 -0.665 -2.565 -0.108 1.00 0.00 H new ATOM 0 HA TYR A 44 0.068 -1.038 2.265 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.510 -3.921 1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.656 -3.036 2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.274 -2.743 4.898 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.941 -3.917 2.400 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.069 -3.219 6.875 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.314 -4.355 4.369 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.210 -3.534 7.594 1.00 0.00 H new ATOM 664 N CYS A 45 2.198 -0.532 1.248 1.00 0.00 N ATOM 665 CA CYS A 45 3.317 0.016 0.615 1.00 0.00 C ATOM 666 C CYS A 45 4.553 -0.698 1.080 1.00 0.00 C ATOM 667 O CYS A 45 4.729 -0.942 2.273 1.00 0.00 O ATOM 668 CB CYS A 45 3.370 1.477 0.962 1.00 0.00 C ATOM 669 SG CYS A 45 1.814 2.353 0.614 1.00 0.00 S ATOM 0 H CYS A 45 2.011 -0.134 2.168 1.00 0.00 H new ATOM 0 HA CYS A 45 3.254 -0.098 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.611 1.584 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.178 1.948 0.402 1.00 0.00 H new ATOM 674 N TYR A 46 5.396 -1.044 0.163 1.00 0.00 N ATOM 675 CA TYR A 46 6.585 -1.763 0.486 1.00 0.00 C ATOM 676 C TYR A 46 7.778 -0.887 0.368 1.00 0.00 C ATOM 677 O TYR A 46 7.905 -0.118 -0.583 1.00 0.00 O ATOM 678 CB TYR A 46 6.746 -3.021 -0.357 1.00 0.00 C ATOM 679 CG TYR A 46 5.813 -4.157 -0.003 1.00 0.00 C ATOM 680 CD1 TYR A 46 6.315 -5.316 0.551 1.00 0.00 C ATOM 681 CD2 TYR A 46 4.445 -4.077 -0.225 1.00 0.00 C ATOM 682 CE1 TYR A 46 5.498 -6.366 0.872 1.00 0.00 C ATOM 683 CE2 TYR A 46 3.614 -5.111 0.100 1.00 0.00 C ATOM 684 CZ TYR A 46 4.141 -6.262 0.648 1.00 0.00 C ATOM 685 OH TYR A 46 3.311 -7.319 0.956 1.00 0.00 O ATOM 0 H TYR A 46 5.281 -0.837 -0.829 1.00 0.00 H new ATOM 0 HA TYR A 46 6.494 -2.086 1.523 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.593 -2.759 -1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.773 -3.373 -0.263 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.376 -5.397 0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.030 -3.181 -0.663 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.912 -7.268 1.297 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.551 -5.028 -0.071 1.00 0.00 H new ATOM 0 HH TYR A 46 2.385 -7.082 0.738 1.00 0.00 H new ATOM 695 N LYS A 47 8.635 -0.985 1.338 1.00 0.00 N ATOM 696 CA LYS A 47 9.841 -0.218 1.362 1.00 0.00 C ATOM 697 C LYS A 47 10.960 -1.030 1.978 1.00 0.00 C ATOM 698 O LYS A 47 10.737 -1.772 2.950 1.00 0.00 O ATOM 699 CB LYS A 47 9.655 1.143 2.079 1.00 0.00 C ATOM 700 CG LYS A 47 9.038 1.078 3.473 1.00 0.00 C ATOM 701 CD LYS A 47 8.984 2.464 4.105 1.00 0.00 C ATOM 702 CE LYS A 47 8.254 2.457 5.444 1.00 0.00 C ATOM 703 NZ LYS A 47 8.899 1.562 6.439 1.00 0.00 N ATOM 0 H LYS A 47 8.516 -1.604 2.140 1.00 0.00 H new ATOM 0 HA LYS A 47 10.112 0.017 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.628 1.629 2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.029 1.779 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.032 0.662 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.622 0.408 4.104 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.998 2.836 4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.484 3.153 3.424 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.220 3.472 5.841 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.222 2.140 5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.750 1.942 7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.480 0.612 6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.919 1.504 6.244 1.00 0.00 H new ATOM 717 N PRO A 48 12.150 -0.948 1.403 1.00 0.00 N ATOM 718 CA PRO A 48 13.307 -1.675 1.888 1.00 0.00 C ATOM 719 C PRO A 48 13.827 -1.128 3.212 1.00 0.00 C ATOM 720 O PRO A 48 14.118 0.058 3.363 1.00 0.00 O ATOM 721 CB PRO A 48 14.349 -1.482 0.779 1.00 0.00 C ATOM 722 CG PRO A 48 13.966 -0.208 0.115 1.00 0.00 C ATOM 723 CD PRO A 48 12.472 -0.128 0.212 1.00 0.00 C ATOM 0 HA PRO A 48 13.071 -2.720 2.088 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.357 -1.427 1.189 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.336 -2.314 0.075 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.436 0.645 0.605 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.291 -0.196 -0.925 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.134 0.901 0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.992 -0.519 -0.685 1.00 0.00 H new ATOM 731 N CYS A 49 13.843 -1.982 4.154 1.00 0.00 N ATOM 732 CA CYS A 49 14.443 -1.755 5.428 1.00 0.00 C ATOM 733 C CYS A 49 15.528 -2.800 5.571 1.00 0.00 C ATOM 734 O CYS A 49 15.550 -3.715 4.752 1.00 0.00 O ATOM 735 CB CYS A 49 13.363 -1.847 6.511 1.00 0.00 C ATOM 736 SG CYS A 49 12.121 -3.151 6.221 1.00 0.00 S ATOM 0 H CYS A 49 13.421 -2.907 4.067 1.00 0.00 H new ATOM 0 HA CYS A 49 14.888 -0.765 5.528 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.843 -2.026 7.473 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.854 -0.886 6.583 1.00 0.00 H new ATOM 741 N PRO A 50 16.480 -2.668 6.505 1.00 0.00 N ATOM 742 CA PRO A 50 17.535 -3.677 6.686 1.00 0.00 C ATOM 743 C PRO A 50 16.939 -5.019 7.102 1.00 0.00 C ATOM 744 O PRO A 50 16.802 -5.931 6.240 1.00 0.00 O ATOM 745 CB PRO A 50 18.407 -3.101 7.815 1.00 0.00 C ATOM 746 CG PRO A 50 18.073 -1.651 7.860 1.00 0.00 C ATOM 747 CD PRO A 50 16.636 -1.549 7.450 1.00 0.00 C ATOM 748 OXT PRO A 50 16.520 -5.138 8.257 1.00 0.00 O ATOM 0 HA PRO A 50 18.096 -3.865 5.770 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.190 -3.585 8.767 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.467 -3.256 7.613 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.224 -1.246 8.861 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.713 -1.081 7.186 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.965 -1.645 8.304 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.418 -0.590 6.980 1.00 0.00 H new