USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 417 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 21 THR OG1 : rot 180:sc= 0.114 USER MOD Set 1.2: A 22 ASN : amide:sc= -0.556 K(o=-0.44,f=-2!) USER MOD Set 2.1: A 4 HIS : no HD1:sc= 0 X(o=0,f=0.085) USER MOD Set 2.2: A 61 ASN : amide:sc= 0 X(o=0,f=0.085) USER MOD Single : A 1 LEU N :NH3+ 147:sc= -1.95 (180deg=-4.41!) USER MOD Single : A 5 ASN : amide:sc= -0.241 X(o=-0.24,f=-0.5) USER MOD Single : A 6 GLN : amide:sc= -0.255 X(o=-0.26,f=-0.083) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0.00273 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00149 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0419 USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0366) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 31:sc= 1.22 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.189 USER MOD Single : A 58 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0281) USER MOD Single : A 60 ASN : amide:sc= -0.466 K(o=-0.47,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.487 -10.582 5.811 1.00 0.00 N ATOM 2 CA LEU A 1 -7.551 -11.128 6.803 1.00 0.00 C ATOM 3 C LEU A 1 -7.108 -9.833 7.447 1.00 0.00 C ATOM 4 O LEU A 1 -7.946 -8.950 7.464 1.00 0.00 O ATOM 5 CB LEU A 1 -6.377 -11.949 6.101 1.00 0.00 C ATOM 6 CG LEU A 1 -5.487 -11.259 4.996 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.588 -12.365 4.310 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.264 -10.489 3.883 1.00 0.00 C ATOM 0 H1 LEU A 1 -8.471 -11.174 4.956 1.00 0.00 H new ATOM 0 H2 LEU A 1 -9.448 -10.573 6.208 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.205 -9.612 5.565 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.951 -11.857 7.508 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.707 -12.295 6.888 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.825 -12.835 5.651 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.906 -10.502 5.522 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.966 -11.904 3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.951 -12.833 5.061 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.227 -13.121 3.853 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.555 -10.055 3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.924 -11.179 3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.857 -9.695 4.336 1.00 0.00 H new ATOM 22 N GLU A 2 -5.906 -9.706 7.936 1.00 0.00 N ATOM 23 CA GLU A 2 -5.473 -8.420 8.591 1.00 0.00 C ATOM 24 C GLU A 2 -4.223 -7.909 7.893 1.00 0.00 C ATOM 25 O GLU A 2 -3.503 -8.767 7.418 1.00 0.00 O ATOM 26 CB GLU A 2 -5.087 -8.651 10.061 1.00 0.00 C ATOM 27 CG GLU A 2 -6.282 -9.114 10.921 1.00 0.00 C ATOM 28 CD GLU A 2 -5.784 -9.938 12.126 1.00 0.00 C ATOM 29 OE1 GLU A 2 -4.933 -9.445 12.849 1.00 0.00 O ATOM 30 OE2 GLU A 2 -6.303 -11.035 12.249 1.00 0.00 O ATOM 0 H GLU A 2 -5.195 -10.437 7.914 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.302 -7.716 8.525 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.296 -9.399 10.112 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.681 -7.728 10.476 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -6.845 -8.248 11.271 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -6.963 -9.714 10.317 1.00 0.00 H new ATOM 37 N CYS A 3 -3.991 -6.608 7.863 1.00 0.00 N ATOM 38 CA CYS A 3 -2.747 -6.109 7.172 1.00 0.00 C ATOM 39 C CYS A 3 -2.205 -4.876 7.938 1.00 0.00 C ATOM 40 O CYS A 3 -2.845 -4.409 8.868 1.00 0.00 O ATOM 41 CB CYS A 3 -2.999 -5.639 5.710 1.00 0.00 C ATOM 42 SG CYS A 3 -4.039 -6.612 4.582 1.00 0.00 S ATOM 0 H CYS A 3 -4.589 -5.891 8.273 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.051 -6.947 7.158 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.435 -4.641 5.766 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.023 -5.535 5.235 1.00 0.00 H new ATOM 47 N HIS A 4 -1.065 -4.376 7.507 1.00 0.00 N ATOM 48 CA HIS A 4 -0.380 -3.180 8.141 1.00 0.00 C ATOM 49 C HIS A 4 -0.683 -1.914 7.349 1.00 0.00 C ATOM 50 O HIS A 4 -0.987 -2.045 6.183 1.00 0.00 O ATOM 51 CB HIS A 4 1.153 -3.255 8.096 1.00 0.00 C ATOM 52 CG HIS A 4 1.788 -4.388 8.919 1.00 0.00 C ATOM 53 ND1 HIS A 4 2.513 -4.221 9.982 1.00 0.00 N ATOM 54 CD2 HIS A 4 1.759 -5.769 8.744 1.00 0.00 C ATOM 55 CE1 HIS A 4 2.898 -5.370 10.431 1.00 0.00 C ATOM 56 NE2 HIS A 4 2.454 -6.359 9.697 1.00 0.00 N ATOM 0 H HIS A 4 -0.557 -4.760 6.710 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.749 -3.173 9.167 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.463 -3.367 7.057 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.556 -2.305 8.448 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.243 -6.282 7.945 1.00 0.00 H new ATOM 0 HE1 HIS A 4 3.514 -5.499 11.309 1.00 0.00 H new ATOM 0 HE2 HIS A 4 2.610 -7.358 9.832 1.00 0.00 H new ATOM 64 N ASN A 5 -0.606 -0.735 7.930 1.00 0.00 N ATOM 65 CA ASN A 5 -0.904 0.506 7.126 1.00 0.00 C ATOM 66 C ASN A 5 -0.050 1.657 7.648 1.00 0.00 C ATOM 67 O ASN A 5 -0.543 2.691 8.041 1.00 0.00 O ATOM 68 CB ASN A 5 -2.403 0.953 7.224 1.00 0.00 C ATOM 69 CG ASN A 5 -2.932 1.181 8.663 1.00 0.00 C ATOM 70 OD1 ASN A 5 -2.955 2.282 9.181 1.00 0.00 O ATOM 71 ND2 ASN A 5 -3.374 0.163 9.360 1.00 0.00 N ATOM 0 H ASN A 5 -0.355 -0.577 8.906 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.683 0.265 6.086 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.528 1.876 6.658 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.023 0.197 6.742 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.724 0.307 10.307 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.368 -0.773 8.955 1.00 0.00 H new ATOM 78 N GLN A 6 1.231 1.445 7.625 1.00 0.00 N ATOM 79 CA GLN A 6 2.221 2.465 8.108 1.00 0.00 C ATOM 80 C GLN A 6 2.355 3.527 7.000 1.00 0.00 C ATOM 81 O GLN A 6 2.814 3.185 5.931 1.00 0.00 O ATOM 82 CB GLN A 6 3.540 1.658 8.387 1.00 0.00 C ATOM 83 CG GLN A 6 4.747 2.447 8.818 1.00 0.00 C ATOM 84 CD GLN A 6 5.596 1.396 9.544 1.00 0.00 C ATOM 85 OE1 GLN A 6 5.887 0.348 9.003 1.00 0.00 O ATOM 86 NE2 GLN A 6 6.007 1.615 10.763 1.00 0.00 N ATOM 0 H GLN A 6 1.655 0.583 7.282 1.00 0.00 H new ATOM 0 HA GLN A 6 1.940 2.996 9.018 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.327 0.917 9.158 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.800 1.110 7.481 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.275 2.876 7.967 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.477 3.274 9.475 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.771 2.490 11.231 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.564 0.911 11.248 1.00 0.00 H new ATOM 95 N GLN A 7 1.982 4.759 7.261 1.00 0.00 N ATOM 96 CA GLN A 7 2.074 5.839 6.218 1.00 0.00 C ATOM 97 C GLN A 7 3.349 6.672 6.374 1.00 0.00 C ATOM 98 O GLN A 7 3.613 7.157 7.456 1.00 0.00 O ATOM 99 CB GLN A 7 0.877 6.833 6.330 1.00 0.00 C ATOM 100 CG GLN A 7 -0.456 6.156 6.038 1.00 0.00 C ATOM 101 CD GLN A 7 -1.548 7.051 6.646 1.00 0.00 C ATOM 102 OE1 GLN A 7 -1.736 8.180 6.240 1.00 0.00 O ATOM 103 NE2 GLN A 7 -2.284 6.586 7.620 1.00 0.00 N ATOM 0 H GLN A 7 1.614 5.068 8.161 1.00 0.00 H new ATOM 0 HA GLN A 7 2.069 5.325 5.257 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.854 7.262 7.332 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.025 7.658 5.634 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.604 6.040 4.964 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.487 5.157 6.474 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.132 5.639 7.966 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.010 7.170 8.034 1.00 0.00 H new ATOM 112 N SER A 8 4.068 6.819 5.295 1.00 0.00 N ATOM 113 CA SER A 8 5.328 7.591 5.248 1.00 0.00 C ATOM 114 C SER A 8 6.118 8.033 6.500 1.00 0.00 C ATOM 115 O SER A 8 7.267 7.655 6.597 1.00 0.00 O ATOM 116 CB SER A 8 5.028 8.822 4.408 1.00 0.00 C ATOM 117 OG SER A 8 4.346 8.270 3.284 1.00 0.00 O ATOM 0 H SER A 8 3.810 6.408 4.398 1.00 0.00 H new ATOM 0 HA SER A 8 6.028 6.845 4.871 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.409 9.539 4.946 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.938 9.344 4.114 1.00 0.00 H new ATOM 0 HG SER A 8 4.099 8.989 2.666 1.00 0.00 H new ATOM 123 N SER A 9 5.566 8.796 7.402 1.00 0.00 N ATOM 124 CA SER A 9 6.379 9.211 8.575 1.00 0.00 C ATOM 125 C SER A 9 5.578 9.038 9.892 1.00 0.00 C ATOM 126 O SER A 9 6.075 9.391 10.942 1.00 0.00 O ATOM 127 CB SER A 9 6.773 10.701 8.262 1.00 0.00 C ATOM 128 OG SER A 9 8.035 11.051 8.818 1.00 0.00 O ATOM 0 H SER A 9 4.607 9.143 7.379 1.00 0.00 H new ATOM 0 HA SER A 9 7.269 8.601 8.727 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.800 10.849 7.182 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.007 11.368 8.656 1.00 0.00 H new ATOM 0 HG SER A 9 8.242 11.984 8.599 1.00 0.00 H new ATOM 134 N GLN A 10 4.388 8.507 9.878 1.00 0.00 N ATOM 135 CA GLN A 10 3.673 8.400 11.190 1.00 0.00 C ATOM 136 C GLN A 10 4.044 7.056 11.813 1.00 0.00 C ATOM 137 O GLN A 10 4.502 6.200 11.090 1.00 0.00 O ATOM 138 CB GLN A 10 2.138 8.469 10.936 1.00 0.00 C ATOM 139 CG GLN A 10 1.716 9.834 10.378 1.00 0.00 C ATOM 140 CD GLN A 10 0.390 9.603 9.642 1.00 0.00 C ATOM 141 OE1 GLN A 10 0.341 9.760 8.441 1.00 0.00 O ATOM 142 NE2 GLN A 10 -0.683 9.228 10.288 1.00 0.00 N ATOM 0 H GLN A 10 3.893 8.155 9.058 1.00 0.00 H new ATOM 0 HA GLN A 10 3.955 9.212 11.860 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.849 7.685 10.236 1.00 0.00 H new ATOM 0 HB3 GLN A 10 1.606 8.276 11.868 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.594 10.562 11.180 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.473 10.229 9.701 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.649 9.094 11.299 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.554 9.069 9.781 1.00 0.00 H new ATOM 151 N PRO A 11 3.862 6.886 13.107 1.00 0.00 N ATOM 152 CA PRO A 11 4.197 5.596 13.766 1.00 0.00 C ATOM 153 C PRO A 11 3.240 4.512 13.240 1.00 0.00 C ATOM 154 O PRO A 11 2.228 4.862 12.680 1.00 0.00 O ATOM 155 CB PRO A 11 4.051 5.849 15.277 1.00 0.00 C ATOM 156 CG PRO A 11 3.292 7.213 15.437 1.00 0.00 C ATOM 157 CD PRO A 11 3.344 7.919 14.045 1.00 0.00 C ATOM 0 HA PRO A 11 5.207 5.245 13.555 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.497 5.040 15.753 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.028 5.892 15.758 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.261 7.048 15.749 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.762 7.830 16.202 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.356 8.267 13.742 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.996 8.792 14.070 1.00 0.00 H new ATOM 165 N PRO A 12 3.559 3.253 13.432 1.00 0.00 N ATOM 166 CA PRO A 12 2.708 2.118 12.949 1.00 0.00 C ATOM 167 C PRO A 12 1.295 1.819 13.511 1.00 0.00 C ATOM 168 O PRO A 12 1.072 1.988 14.697 1.00 0.00 O ATOM 169 CB PRO A 12 3.608 0.882 13.112 1.00 0.00 C ATOM 170 CG PRO A 12 4.636 1.260 14.244 1.00 0.00 C ATOM 171 CD PRO A 12 4.796 2.806 14.138 1.00 0.00 C ATOM 0 HA PRO A 12 2.402 2.421 11.948 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.024 0.004 13.389 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.120 0.643 12.180 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.267 0.967 15.227 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.590 0.753 14.097 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.881 3.266 15.122 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.693 3.077 13.581 1.00 0.00 H new ATOM 179 N THR A 13 0.432 1.375 12.621 1.00 0.00 N ATOM 180 CA THR A 13 -0.969 1.015 12.936 1.00 0.00 C ATOM 181 C THR A 13 -1.371 -0.290 12.123 1.00 0.00 C ATOM 182 O THR A 13 -0.749 -0.547 11.096 1.00 0.00 O ATOM 183 CB THR A 13 -1.695 2.267 12.539 1.00 0.00 C ATOM 184 OG1 THR A 13 -0.735 2.793 11.613 1.00 0.00 O ATOM 185 CG2 THR A 13 -1.804 3.284 13.711 1.00 0.00 C ATOM 0 H THR A 13 0.671 1.246 11.638 1.00 0.00 H new ATOM 0 HA THR A 13 -1.188 0.747 13.970 1.00 0.00 H new ATOM 0 HB THR A 13 -2.712 2.092 12.189 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.065 3.640 11.246 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.337 4.173 13.373 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.347 2.828 14.539 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.805 3.565 14.043 1.00 0.00 H new ATOM 193 N THR A 14 -2.354 -1.052 12.553 1.00 0.00 N ATOM 194 CA THR A 14 -2.777 -2.280 11.827 1.00 0.00 C ATOM 195 C THR A 14 -4.330 -2.181 11.606 1.00 0.00 C ATOM 196 O THR A 14 -4.924 -1.378 12.302 1.00 0.00 O ATOM 197 CB THR A 14 -2.320 -3.372 12.760 1.00 0.00 C ATOM 198 OG1 THR A 14 -2.060 -2.582 13.929 1.00 0.00 O ATOM 199 CG2 THR A 14 -0.954 -3.969 12.330 1.00 0.00 C ATOM 0 H THR A 14 -2.889 -0.862 13.400 1.00 0.00 H new ATOM 0 HA THR A 14 -2.365 -2.449 10.832 1.00 0.00 H new ATOM 0 HB THR A 14 -3.025 -4.200 12.836 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.746 -3.163 14.653 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.663 -4.752 13.030 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.040 -4.391 11.329 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.198 -3.184 12.329 1.00 0.00 H new ATOM 207 N LYS A 15 -4.941 -2.936 10.708 1.00 0.00 N ATOM 208 CA LYS A 15 -6.431 -2.859 10.484 1.00 0.00 C ATOM 209 C LYS A 15 -6.939 -4.287 10.185 1.00 0.00 C ATOM 210 O LYS A 15 -6.110 -5.125 9.855 1.00 0.00 O ATOM 211 CB LYS A 15 -6.764 -1.955 9.279 1.00 0.00 C ATOM 212 CG LYS A 15 -6.941 -0.475 9.741 1.00 0.00 C ATOM 213 CD LYS A 15 -8.461 -0.183 9.887 1.00 0.00 C ATOM 214 CE LYS A 15 -8.697 1.218 10.477 1.00 0.00 C ATOM 215 NZ LYS A 15 -8.383 1.220 11.934 1.00 0.00 N ATOM 0 H LYS A 15 -4.461 -3.612 10.113 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.907 -2.441 11.371 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.967 -2.018 8.538 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.677 -2.304 8.796 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.431 -0.311 10.690 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.493 0.204 9.016 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.945 -0.258 8.913 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.920 -0.935 10.530 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.073 1.948 9.962 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.733 1.517 10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.642 2.140 12.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.923 0.467 12.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.365 1.054 12.070 1.00 0.00 H new ATOM 229 N THR A 16 -8.234 -4.505 10.284 1.00 0.00 N ATOM 230 CA THR A 16 -8.845 -5.835 10.033 1.00 0.00 C ATOM 231 C THR A 16 -9.870 -5.665 8.868 1.00 0.00 C ATOM 232 O THR A 16 -10.665 -4.745 8.942 1.00 0.00 O ATOM 233 CB THR A 16 -9.438 -6.236 11.471 1.00 0.00 C ATOM 234 OG1 THR A 16 -10.586 -7.078 11.360 1.00 0.00 O ATOM 235 CG2 THR A 16 -9.873 -4.974 12.296 1.00 0.00 C ATOM 0 H THR A 16 -8.907 -3.782 10.538 1.00 0.00 H new ATOM 0 HA THR A 16 -8.191 -6.639 9.695 1.00 0.00 H new ATOM 0 HB THR A 16 -8.630 -6.763 11.979 1.00 0.00 H new ATOM 0 HG1 THR A 16 -10.916 -7.301 12.255 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.268 -5.289 13.262 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.011 -4.326 12.451 1.00 0.00 H new ATOM 0 HG23 THR A 16 -10.643 -4.429 11.749 1.00 0.00 H new ATOM 243 N CYS A 17 -9.834 -6.517 7.861 1.00 0.00 N ATOM 244 CA CYS A 17 -10.794 -6.399 6.713 1.00 0.00 C ATOM 245 C CYS A 17 -11.321 -7.801 6.276 1.00 0.00 C ATOM 246 O CYS A 17 -11.109 -8.180 5.139 1.00 0.00 O ATOM 247 CB CYS A 17 -10.084 -5.745 5.486 1.00 0.00 C ATOM 248 SG CYS A 17 -9.137 -4.205 5.707 1.00 0.00 S ATOM 0 H CYS A 17 -9.175 -7.292 7.788 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.629 -5.783 7.046 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.404 -6.488 5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.848 -5.552 4.732 1.00 0.00 H new ATOM 253 N PRO A 18 -11.976 -8.569 7.110 1.00 0.00 N ATOM 254 CA PRO A 18 -12.477 -9.909 6.700 1.00 0.00 C ATOM 255 C PRO A 18 -13.506 -9.864 5.577 1.00 0.00 C ATOM 256 O PRO A 18 -14.686 -9.728 5.836 1.00 0.00 O ATOM 257 CB PRO A 18 -13.057 -10.536 7.967 1.00 0.00 C ATOM 258 CG PRO A 18 -13.424 -9.303 8.854 1.00 0.00 C ATOM 259 CD PRO A 18 -12.319 -8.243 8.522 1.00 0.00 C ATOM 0 HA PRO A 18 -11.661 -10.499 6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.933 -11.146 7.747 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.333 -11.184 8.461 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.420 -8.926 8.619 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.422 -9.561 9.913 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.690 -7.223 8.625 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.456 -8.336 9.181 1.00 0.00 H new ATOM 267 N GLY A 19 -13.058 -9.984 4.372 1.00 0.00 N ATOM 268 CA GLY A 19 -14.004 -9.947 3.265 1.00 0.00 C ATOM 269 C GLY A 19 -13.060 -9.885 2.087 1.00 0.00 C ATOM 270 O GLY A 19 -13.295 -10.486 1.059 1.00 0.00 O ATOM 0 H GLY A 19 -12.079 -10.105 4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -14.642 -10.830 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -14.662 -9.080 3.313 1.00 0.00 H new ATOM 274 N GLU A 20 -11.986 -9.163 2.257 1.00 0.00 N ATOM 275 CA GLU A 20 -11.024 -9.062 1.128 1.00 0.00 C ATOM 276 C GLU A 20 -10.071 -10.243 1.262 1.00 0.00 C ATOM 277 O GLU A 20 -9.951 -10.777 2.347 1.00 0.00 O ATOM 278 CB GLU A 20 -10.197 -7.769 1.224 1.00 0.00 C ATOM 279 CG GLU A 20 -10.847 -6.492 0.595 1.00 0.00 C ATOM 280 CD GLU A 20 -12.316 -6.260 0.970 1.00 0.00 C ATOM 281 OE1 GLU A 20 -12.530 -5.615 1.983 1.00 0.00 O ATOM 282 OE2 GLU A 20 -13.140 -6.746 0.213 1.00 0.00 O ATOM 0 H GLU A 20 -11.739 -8.652 3.105 1.00 0.00 H new ATOM 0 HA GLU A 20 -11.562 -9.060 0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.993 -7.568 2.276 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.235 -7.939 0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.268 -5.620 0.900 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.771 -6.561 -0.490 1.00 0.00 H new ATOM 289 N THR A 21 -9.428 -10.584 0.182 1.00 0.00 N ATOM 290 CA THR A 21 -8.482 -11.710 0.176 1.00 0.00 C ATOM 291 C THR A 21 -6.984 -11.321 0.194 1.00 0.00 C ATOM 292 O THR A 21 -6.187 -11.942 0.865 1.00 0.00 O ATOM 293 CB THR A 21 -8.798 -12.499 -1.084 1.00 0.00 C ATOM 294 OG1 THR A 21 -9.239 -11.431 -1.942 1.00 0.00 O ATOM 295 CG2 THR A 21 -9.984 -13.494 -0.943 1.00 0.00 C ATOM 0 H THR A 21 -9.528 -10.111 -0.716 1.00 0.00 H new ATOM 0 HA THR A 21 -8.614 -12.275 1.099 1.00 0.00 H new ATOM 0 HB THR A 21 -7.952 -13.109 -1.402 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.483 -11.795 -2.819 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.138 -14.013 -1.889 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.758 -14.221 -0.163 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.889 -12.947 -0.678 1.00 0.00 H new ATOM 303 N ASN A 22 -6.675 -10.294 -0.552 1.00 0.00 N ATOM 304 CA ASN A 22 -5.248 -9.820 -0.668 1.00 0.00 C ATOM 305 C ASN A 22 -4.917 -8.512 0.020 1.00 0.00 C ATOM 306 O ASN A 22 -5.839 -7.791 0.359 1.00 0.00 O ATOM 307 CB ASN A 22 -4.886 -9.602 -2.127 1.00 0.00 C ATOM 308 CG ASN A 22 -5.538 -10.697 -2.996 1.00 0.00 C ATOM 309 OD1 ASN A 22 -5.192 -11.857 -2.899 1.00 0.00 O ATOM 310 ND2 ASN A 22 -6.488 -10.412 -3.857 1.00 0.00 N ATOM 0 H ASN A 22 -7.349 -9.753 -1.093 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.687 -10.614 -0.176 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.224 -8.618 -2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.803 -9.624 -2.250 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.909 -11.154 -4.416 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.805 -9.449 -3.966 1.00 0.00 H new ATOM 317 N CYS A 23 -3.634 -8.236 0.182 1.00 0.00 N ATOM 318 CA CYS A 23 -3.174 -6.957 0.850 1.00 0.00 C ATOM 319 C CYS A 23 -2.306 -6.222 -0.218 1.00 0.00 C ATOM 320 O CYS A 23 -1.703 -6.946 -1.002 1.00 0.00 O ATOM 321 CB CYS A 23 -2.283 -7.248 2.111 1.00 0.00 C ATOM 322 SG CYS A 23 -2.963 -8.027 3.610 1.00 0.00 S ATOM 0 H CYS A 23 -2.877 -8.848 -0.123 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.030 -6.373 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.458 -7.877 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.852 -6.295 2.419 1.00 0.00 H new ATOM 327 N TYR A 24 -2.239 -4.886 -0.232 1.00 0.00 N ATOM 328 CA TYR A 24 -1.402 -4.143 -1.278 1.00 0.00 C ATOM 329 C TYR A 24 -0.426 -3.020 -0.822 1.00 0.00 C ATOM 330 O TYR A 24 -0.549 -2.533 0.291 1.00 0.00 O ATOM 331 CB TYR A 24 -2.297 -3.450 -2.361 1.00 0.00 C ATOM 332 CG TYR A 24 -3.197 -2.245 -1.936 1.00 0.00 C ATOM 333 CD1 TYR A 24 -4.394 -2.409 -1.254 1.00 0.00 C ATOM 334 CD2 TYR A 24 -2.821 -0.953 -2.272 1.00 0.00 C ATOM 335 CE1 TYR A 24 -5.186 -1.324 -0.927 1.00 0.00 C ATOM 336 CE2 TYR A 24 -3.608 0.131 -1.946 1.00 0.00 C ATOM 337 CZ TYR A 24 -4.800 -0.037 -1.272 1.00 0.00 C ATOM 338 OH TYR A 24 -5.570 1.072 -0.978 1.00 0.00 O ATOM 0 H TYR A 24 -2.724 -4.281 0.431 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.798 -4.980 -1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -1.641 -3.106 -3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -2.947 -4.213 -2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -4.713 -3.402 -0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.893 -0.793 -2.800 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.114 -1.480 -0.398 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.287 1.125 -2.222 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.120 1.879 -1.305 1.00 0.00 H new ATOM 348 N LYS A 25 0.493 -2.654 -1.713 1.00 0.00 N ATOM 349 CA LYS A 25 1.552 -1.577 -1.505 1.00 0.00 C ATOM 350 C LYS A 25 1.563 -0.694 -2.793 1.00 0.00 C ATOM 351 O LYS A 25 1.458 -1.320 -3.836 1.00 0.00 O ATOM 352 CB LYS A 25 3.025 -2.132 -1.417 1.00 0.00 C ATOM 353 CG LYS A 25 3.590 -2.478 0.008 1.00 0.00 C ATOM 354 CD LYS A 25 4.935 -3.293 -0.124 1.00 0.00 C ATOM 355 CE LYS A 25 5.744 -3.243 1.199 1.00 0.00 C ATOM 356 NZ LYS A 25 6.830 -4.272 1.196 1.00 0.00 N ATOM 0 H LYS A 25 0.553 -3.088 -2.634 1.00 0.00 H new ATOM 0 HA LYS A 25 1.298 -1.070 -0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.081 -3.033 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.689 -1.396 -1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.765 -1.561 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.857 -3.060 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.714 -4.329 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.534 -2.884 -0.937 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.177 -2.251 1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.078 -3.413 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.359 -4.221 2.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.411 -5.219 1.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.476 -4.093 0.401 1.00 0.00 H new ATOM 370 N LYS A 26 1.675 0.631 -2.763 1.00 0.00 N ATOM 371 CA LYS A 26 1.695 1.407 -4.064 1.00 0.00 C ATOM 372 C LYS A 26 2.734 2.541 -3.935 1.00 0.00 C ATOM 373 O LYS A 26 2.913 3.007 -2.815 1.00 0.00 O ATOM 374 CB LYS A 26 0.298 2.064 -4.432 1.00 0.00 C ATOM 375 CG LYS A 26 -0.403 2.908 -3.323 1.00 0.00 C ATOM 376 CD LYS A 26 -1.816 3.397 -3.835 1.00 0.00 C ATOM 377 CE LYS A 26 -1.704 4.504 -4.921 1.00 0.00 C ATOM 378 NZ LYS A 26 -3.047 4.784 -5.520 1.00 0.00 N ATOM 0 H LYS A 26 1.751 1.194 -1.916 1.00 0.00 H new ATOM 0 HA LYS A 26 1.940 0.698 -4.855 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.443 2.703 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.382 1.267 -4.732 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.520 2.311 -2.419 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.216 3.766 -3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.366 2.548 -4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.393 3.776 -2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.298 5.415 -4.481 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.010 4.189 -5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.957 5.525 -6.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.420 3.917 -5.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.699 5.104 -4.776 1.00 0.00 H new ATOM 392 N VAL A 27 3.341 2.930 -5.049 1.00 0.00 N ATOM 393 CA VAL A 27 4.384 4.019 -5.082 1.00 0.00 C ATOM 394 C VAL A 27 4.087 4.986 -6.263 1.00 0.00 C ATOM 395 O VAL A 27 3.637 4.467 -7.276 1.00 0.00 O ATOM 396 CB VAL A 27 5.785 3.414 -5.365 1.00 0.00 C ATOM 397 CG1 VAL A 27 6.985 4.324 -4.981 1.00 0.00 C ATOM 398 CG2 VAL A 27 5.918 1.961 -4.827 1.00 0.00 C ATOM 0 H VAL A 27 3.146 2.521 -5.963 1.00 0.00 H new ATOM 0 HA VAL A 27 4.363 4.531 -4.120 1.00 0.00 H new ATOM 0 HB VAL A 27 5.848 3.357 -6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.919 3.813 -5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.929 5.256 -5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.950 4.541 -3.913 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.915 1.581 -5.049 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.759 1.956 -3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.173 1.326 -5.306 1.00 0.00 H new ATOM 408 N TRP A 28 4.313 6.288 -6.152 1.00 0.00 N ATOM 409 CA TRP A 28 4.027 7.147 -7.351 1.00 0.00 C ATOM 410 C TRP A 28 5.011 8.336 -7.290 1.00 0.00 C ATOM 411 O TRP A 28 5.469 8.651 -6.204 1.00 0.00 O ATOM 412 CB TRP A 28 2.517 7.610 -7.363 1.00 0.00 C ATOM 413 CG TRP A 28 1.981 8.722 -6.462 1.00 0.00 C ATOM 414 CD1 TRP A 28 1.997 10.044 -6.777 1.00 0.00 C ATOM 415 CD2 TRP A 28 1.370 8.561 -5.270 1.00 0.00 C ATOM 416 NE1 TRP A 28 1.384 10.587 -5.748 1.00 0.00 N ATOM 417 CE2 TRP A 28 0.965 9.784 -4.782 1.00 0.00 C ATOM 418 CE3 TRP A 28 1.123 7.418 -4.545 1.00 0.00 C ATOM 419 CZ2 TRP A 28 0.310 9.861 -3.568 1.00 0.00 C ATOM 420 CZ3 TRP A 28 0.470 7.491 -3.331 1.00 0.00 C ATOM 421 CH2 TRP A 28 0.063 8.716 -2.845 1.00 0.00 C ATOM 0 H TRP A 28 4.666 6.768 -5.324 1.00 0.00 H new ATOM 0 HA TRP A 28 4.171 6.597 -8.281 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.292 7.906 -8.388 1.00 0.00 H new ATOM 0 HB3 TRP A 28 1.920 6.724 -7.149 1.00 0.00 H new ATOM 0 HD1 TRP A 28 2.409 10.526 -7.651 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.236 11.595 -5.696 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.441 6.459 -4.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -0.008 10.820 -3.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 0.278 6.592 -2.764 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.450 8.777 -1.896 1.00 0.00 H new ATOM 432 N ARG A 29 5.312 8.967 -8.409 1.00 0.00 N ATOM 433 CA ARG A 29 6.280 10.127 -8.447 1.00 0.00 C ATOM 434 C ARG A 29 5.559 11.422 -8.814 1.00 0.00 C ATOM 435 O ARG A 29 4.514 11.342 -9.430 1.00 0.00 O ATOM 436 CB ARG A 29 7.383 9.876 -9.522 1.00 0.00 C ATOM 437 CG ARG A 29 8.208 8.580 -9.199 1.00 0.00 C ATOM 438 CD ARG A 29 8.424 7.679 -10.463 1.00 0.00 C ATOM 439 NE ARG A 29 9.254 8.380 -11.495 1.00 0.00 N ATOM 440 CZ ARG A 29 9.789 7.705 -12.486 1.00 0.00 C ATOM 441 NH1 ARG A 29 9.600 6.415 -12.580 1.00 0.00 N ATOM 442 NH2 ARG A 29 10.506 8.347 -13.369 1.00 0.00 N ATOM 0 H ARG A 29 4.919 8.722 -9.318 1.00 0.00 H new ATOM 0 HA ARG A 29 6.725 10.215 -7.456 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.921 9.781 -10.505 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.053 10.735 -9.567 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.177 8.863 -8.788 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.691 8.005 -8.431 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.912 6.749 -10.171 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.458 7.411 -10.891 1.00 0.00 H new ATOM 0 HE ARG A 29 9.404 9.387 -11.427 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.036 5.930 -11.882 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.017 5.893 -13.351 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.642 9.354 -13.281 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.930 7.841 -14.147 1.00 0.00 H new ATOM 456 N ASP A 30 6.113 12.557 -8.450 1.00 0.00 N ATOM 457 CA ASP A 30 5.472 13.870 -8.763 1.00 0.00 C ATOM 458 C ASP A 30 6.689 14.773 -8.956 1.00 0.00 C ATOM 459 O ASP A 30 7.787 14.272 -8.931 1.00 0.00 O ATOM 460 CB ASP A 30 4.636 14.393 -7.571 1.00 0.00 C ATOM 461 CG ASP A 30 3.634 15.485 -7.991 1.00 0.00 C ATOM 462 OD1 ASP A 30 2.633 15.102 -8.576 1.00 0.00 O ATOM 463 OD2 ASP A 30 3.923 16.635 -7.705 1.00 0.00 O ATOM 0 H ASP A 30 6.995 12.626 -7.942 1.00 0.00 H new ATOM 0 HA ASP A 30 4.790 13.820 -9.612 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.095 13.562 -7.118 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.305 14.792 -6.808 1.00 0.00 H new ATOM 468 N HIS A 31 6.444 16.047 -9.119 1.00 0.00 N ATOM 469 CA HIS A 31 7.506 17.098 -9.331 1.00 0.00 C ATOM 470 C HIS A 31 8.420 17.247 -8.126 1.00 0.00 C ATOM 471 O HIS A 31 9.598 17.489 -8.250 1.00 0.00 O ATOM 472 CB HIS A 31 6.837 18.482 -9.587 1.00 0.00 C ATOM 473 CG HIS A 31 7.795 19.623 -10.014 1.00 0.00 C ATOM 474 ND1 HIS A 31 8.383 19.752 -11.166 1.00 0.00 N ATOM 475 CD2 HIS A 31 8.219 20.741 -9.298 1.00 0.00 C ATOM 476 CE1 HIS A 31 9.096 20.834 -11.173 1.00 0.00 C ATOM 477 NE2 HIS A 31 9.024 21.479 -10.037 1.00 0.00 N ATOM 0 H HIS A 31 5.498 16.429 -9.114 1.00 0.00 H new ATOM 0 HA HIS A 31 8.098 16.775 -10.187 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.079 18.361 -10.360 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.319 18.788 -8.678 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.930 20.970 -8.283 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.681 21.165 -12.018 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.485 22.352 -9.782 1.00 0.00 H new ATOM 485 N ARG A 32 7.820 17.099 -6.984 1.00 0.00 N ATOM 486 CA ARG A 32 8.580 17.236 -5.713 1.00 0.00 C ATOM 487 C ARG A 32 9.485 16.056 -5.443 1.00 0.00 C ATOM 488 O ARG A 32 10.620 16.229 -5.051 1.00 0.00 O ATOM 489 CB ARG A 32 7.567 17.390 -4.530 1.00 0.00 C ATOM 490 CG ARG A 32 8.231 17.667 -3.151 1.00 0.00 C ATOM 491 CD ARG A 32 8.041 16.478 -2.160 1.00 0.00 C ATOM 492 NE ARG A 32 8.593 16.922 -0.841 1.00 0.00 N ATOM 493 CZ ARG A 32 8.703 16.105 0.177 1.00 0.00 C ATOM 494 NH1 ARG A 32 8.327 14.859 0.071 1.00 0.00 N ATOM 495 NH2 ARG A 32 9.197 16.578 1.288 1.00 0.00 N ATOM 0 H ARG A 32 6.828 16.887 -6.873 1.00 0.00 H new ATOM 0 HA ARG A 32 9.216 18.116 -5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.880 18.204 -4.759 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.971 16.481 -4.457 1.00 0.00 H new ATOM 0 HG2 ARG A 32 9.295 17.854 -3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.803 18.571 -2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.987 16.215 -2.069 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.562 15.590 -2.518 1.00 0.00 H new ATOM 0 HE ARG A 32 8.893 17.891 -0.732 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.944 14.515 -0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.416 14.230 0.869 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.483 17.555 1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.297 15.970 2.101 1.00 0.00 H new ATOM 509 N GLY A 33 8.993 14.874 -5.641 1.00 0.00 N ATOM 510 CA GLY A 33 9.864 13.722 -5.363 1.00 0.00 C ATOM 511 C GLY A 33 8.886 12.549 -5.425 1.00 0.00 C ATOM 512 O GLY A 33 8.156 12.503 -6.397 1.00 0.00 O ATOM 0 H GLY A 33 8.052 14.662 -5.974 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.660 13.627 -6.102 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.343 13.801 -4.387 1.00 0.00 H new ATOM 516 N THR A 34 8.822 11.647 -4.473 1.00 0.00 N ATOM 517 CA THR A 34 7.854 10.531 -4.614 1.00 0.00 C ATOM 518 C THR A 34 7.109 10.393 -3.259 1.00 0.00 C ATOM 519 O THR A 34 7.563 11.017 -2.313 1.00 0.00 O ATOM 520 CB THR A 34 8.774 9.333 -5.045 1.00 0.00 C ATOM 521 OG1 THR A 34 8.022 8.146 -5.273 1.00 0.00 O ATOM 522 CG2 THR A 34 9.816 8.979 -3.943 1.00 0.00 C ATOM 0 H THR A 34 9.388 11.640 -3.625 1.00 0.00 H new ATOM 0 HA THR A 34 7.053 10.636 -5.346 1.00 0.00 H new ATOM 0 HB THR A 34 9.268 9.665 -5.958 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.129 8.382 -5.599 1.00 0.00 H new ATOM 0 HG21 THR A 34 10.433 8.146 -4.280 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.450 9.845 -3.750 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.296 8.699 -3.027 1.00 0.00 H new ATOM 530 N ILE A 35 6.038 9.614 -3.219 1.00 0.00 N ATOM 531 CA ILE A 35 5.237 9.399 -1.973 1.00 0.00 C ATOM 532 C ILE A 35 4.871 7.874 -2.032 1.00 0.00 C ATOM 533 O ILE A 35 4.916 7.340 -3.135 1.00 0.00 O ATOM 534 CB ILE A 35 3.947 10.278 -2.022 1.00 0.00 C ATOM 535 CG1 ILE A 35 4.307 11.683 -2.602 1.00 0.00 C ATOM 536 CG2 ILE A 35 3.359 10.468 -0.603 1.00 0.00 C ATOM 537 CD1 ILE A 35 3.130 12.662 -2.426 1.00 0.00 C ATOM 0 H ILE A 35 5.683 9.107 -4.030 1.00 0.00 H new ATOM 0 HA ILE A 35 5.768 9.668 -1.060 1.00 0.00 H new ATOM 0 HB ILE A 35 3.210 9.778 -2.650 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.191 12.074 -2.098 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.557 11.593 -3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.461 11.083 -0.661 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.106 9.495 -0.181 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.095 10.959 0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.401 13.635 -2.836 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.255 12.278 -2.951 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.900 12.767 -1.366 1.00 0.00 H new ATOM 549 N ILE A 36 4.532 7.265 -0.896 1.00 0.00 N ATOM 550 CA ILE A 36 4.158 5.803 -0.783 1.00 0.00 C ATOM 551 C ILE A 36 3.010 5.449 0.223 1.00 0.00 C ATOM 552 O ILE A 36 2.946 6.143 1.222 1.00 0.00 O ATOM 553 CB ILE A 36 5.340 4.960 -0.277 1.00 0.00 C ATOM 554 CG1 ILE A 36 6.227 5.731 0.766 1.00 0.00 C ATOM 555 CG2 ILE A 36 6.175 4.413 -1.435 1.00 0.00 C ATOM 556 CD1 ILE A 36 7.408 6.453 0.097 1.00 0.00 C ATOM 0 H ILE A 36 4.500 7.755 -0.002 1.00 0.00 H new ATOM 0 HA ILE A 36 3.836 5.585 -1.801 1.00 0.00 H new ATOM 0 HB ILE A 36 4.912 4.108 0.252 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.612 6.457 1.298 1.00 0.00 H new ATOM 0 HG13 ILE A 36 6.605 5.029 1.509 1.00 0.00 H new ATOM 0 HG21 ILE A 36 7.002 3.822 -1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.550 3.784 -2.069 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.570 5.242 -2.022 1.00 0.00 H new ATOM 0 HD11 ILE A 36 7.994 6.972 0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 36 8.039 5.724 -0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 36 7.030 7.175 -0.627 1.00 0.00 H new ATOM 568 N GLU A 37 2.140 4.464 0.017 1.00 0.00 N ATOM 569 CA GLU A 37 1.110 4.217 1.101 1.00 0.00 C ATOM 570 C GLU A 37 0.714 2.713 1.011 1.00 0.00 C ATOM 571 O GLU A 37 1.078 2.111 0.012 1.00 0.00 O ATOM 572 CB GLU A 37 -0.160 5.192 0.966 1.00 0.00 C ATOM 573 CG GLU A 37 -1.316 4.901 0.017 1.00 0.00 C ATOM 574 CD GLU A 37 -2.288 6.098 0.187 1.00 0.00 C ATOM 575 OE1 GLU A 37 -2.828 6.249 1.276 1.00 0.00 O ATOM 576 OE2 GLU A 37 -2.433 6.808 -0.795 1.00 0.00 O ATOM 0 H GLU A 37 2.097 3.856 -0.801 1.00 0.00 H new ATOM 0 HA GLU A 37 1.528 4.441 2.082 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.590 5.284 1.963 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.228 6.174 0.694 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.969 4.818 -1.013 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.803 3.959 0.266 1.00 0.00 H new ATOM 583 N ARG A 38 0.010 2.161 1.995 1.00 0.00 N ATOM 584 CA ARG A 38 -0.425 0.694 2.043 1.00 0.00 C ATOM 585 C ARG A 38 -1.938 0.448 2.330 1.00 0.00 C ATOM 586 O ARG A 38 -2.562 1.360 2.835 1.00 0.00 O ATOM 587 CB ARG A 38 0.360 -0.033 3.161 1.00 0.00 C ATOM 588 CG ARG A 38 1.783 -0.420 2.706 1.00 0.00 C ATOM 589 CD ARG A 38 2.806 -0.439 3.874 1.00 0.00 C ATOM 590 NE ARG A 38 3.599 0.827 3.794 1.00 0.00 N ATOM 591 CZ ARG A 38 4.785 0.933 4.341 1.00 0.00 C ATOM 592 NH1 ARG A 38 5.314 -0.075 4.983 1.00 0.00 N ATOM 593 NH2 ARG A 38 5.416 2.070 4.222 1.00 0.00 N ATOM 0 H ARG A 38 -0.298 2.693 2.809 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.220 0.316 1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.422 0.610 4.039 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.182 -0.930 3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.755 -1.404 2.238 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.120 0.284 1.946 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.293 -0.510 4.833 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.460 -1.307 3.797 1.00 0.00 H new ATOM 0 HE ARG A 38 3.206 1.629 3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.803 -0.954 5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.238 0.018 5.405 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.984 2.842 3.715 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.341 2.186 4.636 1.00 0.00 H new ATOM 607 N GLY A 39 -2.496 -0.722 2.048 1.00 0.00 N ATOM 608 CA GLY A 39 -3.963 -0.924 2.339 1.00 0.00 C ATOM 609 C GLY A 39 -4.444 -2.408 2.150 1.00 0.00 C ATOM 610 O GLY A 39 -3.603 -3.268 1.947 1.00 0.00 O ATOM 0 H GLY A 39 -2.012 -1.522 1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.168 -0.612 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.547 -0.276 1.686 1.00 0.00 H new ATOM 614 N CYS A 40 -5.744 -2.679 2.206 1.00 0.00 N ATOM 615 CA CYS A 40 -6.283 -4.079 2.037 1.00 0.00 C ATOM 616 C CYS A 40 -7.013 -4.154 0.681 1.00 0.00 C ATOM 617 O CYS A 40 -7.845 -3.310 0.422 1.00 0.00 O ATOM 618 CB CYS A 40 -7.330 -4.483 3.216 1.00 0.00 C ATOM 619 SG CYS A 40 -8.705 -3.469 3.864 1.00 0.00 S ATOM 0 H CYS A 40 -6.462 -1.972 2.365 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.445 -4.774 2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.789 -5.416 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.712 -4.719 4.082 1.00 0.00 H new ATOM 624 N GLY A 41 -6.743 -5.110 -0.173 1.00 0.00 N ATOM 625 CA GLY A 41 -7.470 -5.148 -1.479 1.00 0.00 C ATOM 626 C GLY A 41 -6.353 -5.168 -2.523 1.00 0.00 C ATOM 627 O GLY A 41 -5.244 -5.404 -2.090 1.00 0.00 O ATOM 0 H GLY A 41 -6.062 -5.855 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.105 -6.030 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.116 -4.279 -1.602 1.00 0.00 H new ATOM 631 N CYS A 42 -6.623 -4.951 -3.800 1.00 0.00 N ATOM 632 CA CYS A 42 -5.564 -4.954 -4.881 1.00 0.00 C ATOM 633 C CYS A 42 -6.164 -4.171 -6.101 1.00 0.00 C ATOM 634 O CYS A 42 -6.593 -4.810 -7.033 1.00 0.00 O ATOM 635 CB CYS A 42 -5.222 -6.447 -5.290 1.00 0.00 C ATOM 636 SG CYS A 42 -3.923 -6.889 -6.484 1.00 0.00 S ATOM 0 H CYS A 42 -7.564 -4.766 -4.148 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.642 -4.485 -4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.980 -6.971 -4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.147 -6.881 -5.669 1.00 0.00 H new ATOM 641 N PRO A 43 -6.221 -2.852 -6.072 1.00 0.00 N ATOM 642 CA PRO A 43 -6.770 -1.969 -7.182 1.00 0.00 C ATOM 643 C PRO A 43 -6.100 -1.946 -8.605 1.00 0.00 C ATOM 644 O PRO A 43 -5.142 -2.641 -8.860 1.00 0.00 O ATOM 645 CB PRO A 43 -6.773 -0.560 -6.588 1.00 0.00 C ATOM 646 CG PRO A 43 -6.724 -0.795 -5.034 1.00 0.00 C ATOM 647 CD PRO A 43 -5.786 -2.032 -4.913 1.00 0.00 C ATOM 0 HA PRO A 43 -7.734 -2.405 -7.444 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.915 0.018 -6.930 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.666 -0.007 -6.879 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.326 0.070 -4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.713 -0.993 -4.622 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.734 -1.756 -4.978 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.920 -2.557 -3.967 1.00 0.00 H new ATOM 721 N GLY A 48 2.372 4.609 -14.983 1.00 0.00 N ATOM 722 CA GLY A 48 2.700 5.928 -14.455 1.00 0.00 C ATOM 723 C GLY A 48 2.741 5.703 -12.954 1.00 0.00 C ATOM 724 O GLY A 48 3.426 6.418 -12.249 1.00 0.00 O ATOM 0 HA2 GLY A 48 3.657 6.287 -14.834 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.950 6.669 -14.730 1.00 0.00 H new ATOM 728 N ILE A 49 2.019 4.723 -12.482 1.00 0.00 N ATOM 729 CA ILE A 49 2.003 4.441 -11.028 1.00 0.00 C ATOM 730 C ILE A 49 2.684 3.065 -11.003 1.00 0.00 C ATOM 731 O ILE A 49 2.754 2.486 -12.071 1.00 0.00 O ATOM 732 CB ILE A 49 0.502 4.442 -10.640 1.00 0.00 C ATOM 733 CG1 ILE A 49 -0.049 5.897 -10.744 1.00 0.00 C ATOM 734 CG2 ILE A 49 0.229 3.859 -9.246 1.00 0.00 C ATOM 735 CD1 ILE A 49 -1.582 5.872 -10.796 1.00 0.00 C ATOM 0 H ILE A 49 1.438 4.105 -13.049 1.00 0.00 H new ATOM 0 HA ILE A 49 2.500 5.122 -10.337 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.016 3.787 -11.340 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.285 6.484 -9.888 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.346 6.382 -11.637 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.841 3.891 -9.041 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.574 2.826 -9.210 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.760 4.445 -8.496 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.960 6.892 -10.869 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.907 5.301 -11.666 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.969 5.405 -9.890 1.00 0.00 H new ATOM 747 N LYS A 50 3.142 2.589 -9.859 1.00 0.00 N ATOM 748 CA LYS A 50 3.814 1.242 -9.768 1.00 0.00 C ATOM 749 C LYS A 50 2.962 0.588 -8.658 1.00 0.00 C ATOM 750 O LYS A 50 2.619 1.329 -7.752 1.00 0.00 O ATOM 751 CB LYS A 50 5.304 1.413 -9.324 1.00 0.00 C ATOM 752 CG LYS A 50 6.268 1.581 -10.567 1.00 0.00 C ATOM 753 CD LYS A 50 7.604 2.274 -10.147 1.00 0.00 C ATOM 754 CE LYS A 50 8.756 1.964 -11.138 1.00 0.00 C ATOM 755 NZ LYS A 50 9.336 0.618 -10.852 1.00 0.00 N ATOM 0 H LYS A 50 3.077 3.086 -8.971 1.00 0.00 H new ATOM 0 HA LYS A 50 3.858 0.672 -10.696 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.393 2.284 -8.674 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.612 0.546 -8.739 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.481 0.604 -11.001 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.774 2.172 -11.338 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.452 3.352 -10.094 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.886 1.942 -9.148 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.383 1.997 -12.162 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.531 2.726 -11.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.107 0.422 -11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.709 0.600 -9.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.597 -0.107 -10.953 1.00 0.00 H new ATOM 769 N LEU A 51 2.653 -0.699 -8.701 1.00 0.00 N ATOM 770 CA LEU A 51 1.795 -1.329 -7.622 1.00 0.00 C ATOM 771 C LEU A 51 2.300 -2.768 -7.348 1.00 0.00 C ATOM 772 O LEU A 51 2.919 -3.293 -8.254 1.00 0.00 O ATOM 773 CB LEU A 51 0.365 -1.390 -8.165 1.00 0.00 C ATOM 774 CG LEU A 51 -0.790 -1.087 -7.172 1.00 0.00 C ATOM 775 CD1 LEU A 51 -2.070 -0.870 -8.041 1.00 0.00 C ATOM 776 CD2 LEU A 51 -1.062 -2.242 -6.148 1.00 0.00 C ATOM 0 H LEU A 51 2.957 -1.340 -9.434 1.00 0.00 H new ATOM 0 HA LEU A 51 1.839 -0.754 -6.697 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.289 -0.687 -8.994 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.203 -2.386 -8.576 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.516 -0.216 -6.576 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.918 -0.652 -7.392 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.910 -0.034 -8.722 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.276 -1.772 -8.617 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.882 -1.958 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.329 -3.151 -6.687 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.165 -2.422 -5.556 1.00 0.00 H new ATOM 788 N ASN A 52 2.042 -3.353 -6.185 1.00 0.00 N ATOM 789 CA ASN A 52 2.497 -4.772 -5.862 1.00 0.00 C ATOM 790 C ASN A 52 1.427 -5.419 -4.956 1.00 0.00 C ATOM 791 O ASN A 52 0.930 -4.665 -4.137 1.00 0.00 O ATOM 792 CB ASN A 52 3.784 -4.850 -5.039 1.00 0.00 C ATOM 793 CG ASN A 52 5.019 -4.955 -5.953 1.00 0.00 C ATOM 794 OD1 ASN A 52 5.433 -3.994 -6.569 1.00 0.00 O ATOM 795 ND2 ASN A 52 5.648 -6.098 -6.081 1.00 0.00 N ATOM 0 H ASN A 52 1.526 -2.901 -5.430 1.00 0.00 H new ATOM 0 HA ASN A 52 2.655 -5.258 -6.825 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.869 -3.966 -4.407 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.744 -5.714 -4.376 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.465 -6.165 -6.687 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.320 -6.920 -5.574 1.00 0.00 H new ATOM 802 N CYS A 53 1.095 -6.704 -5.057 1.00 0.00 N ATOM 803 CA CYS A 53 0.035 -7.346 -4.163 1.00 0.00 C ATOM 804 C CYS A 53 0.475 -8.752 -3.663 1.00 0.00 C ATOM 805 O CYS A 53 1.287 -9.341 -4.354 1.00 0.00 O ATOM 806 CB CYS A 53 -1.302 -7.604 -4.914 1.00 0.00 C ATOM 807 SG CYS A 53 -2.120 -6.257 -5.811 1.00 0.00 S ATOM 0 H CYS A 53 1.517 -7.345 -5.729 1.00 0.00 H new ATOM 0 HA CYS A 53 -0.093 -6.636 -3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.121 -8.406 -5.630 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.015 -7.985 -4.183 1.00 0.00 H new ATOM 812 N CYS A 54 -0.026 -9.252 -2.540 1.00 0.00 N ATOM 813 CA CYS A 54 0.381 -10.627 -2.052 1.00 0.00 C ATOM 814 C CYS A 54 -0.819 -11.303 -1.344 1.00 0.00 C ATOM 815 O CYS A 54 -1.765 -10.589 -1.041 1.00 0.00 O ATOM 816 CB CYS A 54 1.582 -10.548 -1.058 1.00 0.00 C ATOM 817 SG CYS A 54 1.790 -9.162 0.090 1.00 0.00 S ATOM 0 H CYS A 54 -0.697 -8.768 -1.943 1.00 0.00 H new ATOM 0 HA CYS A 54 0.689 -11.213 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.550 -11.454 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.490 -10.598 -1.658 1.00 0.00 H new ATOM 822 N THR A 55 -0.760 -12.600 -1.098 1.00 0.00 N ATOM 823 CA THR A 55 -1.886 -13.300 -0.430 1.00 0.00 C ATOM 824 C THR A 55 -1.528 -13.926 0.949 1.00 0.00 C ATOM 825 O THR A 55 -2.413 -14.328 1.683 1.00 0.00 O ATOM 826 CB THR A 55 -2.362 -14.418 -1.398 1.00 0.00 C ATOM 827 OG1 THR A 55 -1.230 -15.286 -1.514 1.00 0.00 O ATOM 828 CG2 THR A 55 -2.513 -13.928 -2.862 1.00 0.00 C ATOM 0 H THR A 55 0.032 -13.196 -1.338 1.00 0.00 H new ATOM 0 HA THR A 55 -2.660 -12.562 -0.218 1.00 0.00 H new ATOM 0 HB THR A 55 -3.302 -14.821 -1.020 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.448 -16.030 -2.114 1.00 0.00 H new ATOM 0 HG21 THR A 55 -2.848 -14.754 -3.489 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.245 -13.122 -2.902 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.552 -13.564 -3.225 1.00 0.00 H new ATOM 836 N THR A 56 -0.282 -14.013 1.304 1.00 0.00 N ATOM 837 CA THR A 56 -0.026 -14.639 2.603 1.00 0.00 C ATOM 838 C THR A 56 -0.068 -13.624 3.752 1.00 0.00 C ATOM 839 O THR A 56 -0.059 -12.434 3.530 1.00 0.00 O ATOM 840 CB THR A 56 1.308 -15.319 2.330 1.00 0.00 C ATOM 841 OG1 THR A 56 1.957 -14.317 1.549 1.00 0.00 O ATOM 842 CG2 THR A 56 1.159 -16.481 1.292 1.00 0.00 C ATOM 0 H THR A 56 0.529 -13.693 0.775 1.00 0.00 H new ATOM 0 HA THR A 56 -0.773 -15.351 2.954 1.00 0.00 H new ATOM 0 HB THR A 56 1.769 -15.681 3.249 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.852 -14.627 1.297 1.00 0.00 H new ATOM 0 HG21 THR A 56 2.131 -16.943 1.122 1.00 0.00 H new ATOM 0 HG22 THR A 56 0.465 -17.227 1.678 1.00 0.00 H new ATOM 0 HG23 THR A 56 0.777 -16.083 0.352 1.00 0.00 H new ATOM 850 N ASP A 57 -0.094 -14.123 4.957 1.00 0.00 N ATOM 851 CA ASP A 57 -0.154 -13.193 6.105 1.00 0.00 C ATOM 852 C ASP A 57 1.105 -12.374 6.318 1.00 0.00 C ATOM 853 O ASP A 57 2.196 -12.879 6.166 1.00 0.00 O ATOM 854 CB ASP A 57 -0.426 -13.972 7.401 1.00 0.00 C ATOM 855 CG ASP A 57 -1.797 -14.668 7.335 1.00 0.00 C ATOM 856 OD1 ASP A 57 -1.912 -15.640 6.604 1.00 0.00 O ATOM 857 OD2 ASP A 57 -2.664 -14.172 8.035 1.00 0.00 O ATOM 0 H ASP A 57 -0.076 -15.116 5.188 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.960 -12.500 5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.357 -14.713 7.558 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.397 -13.293 8.253 1.00 0.00 H new ATOM 862 N LYS A 58 0.823 -11.152 6.695 1.00 0.00 N ATOM 863 CA LYS A 58 1.788 -10.052 6.999 1.00 0.00 C ATOM 864 C LYS A 58 2.970 -10.031 6.037 1.00 0.00 C ATOM 865 O LYS A 58 4.110 -9.941 6.451 1.00 0.00 O ATOM 866 CB LYS A 58 2.336 -10.198 8.447 1.00 0.00 C ATOM 867 CG LYS A 58 1.179 -10.558 9.462 1.00 0.00 C ATOM 868 CD LYS A 58 1.554 -10.113 10.911 1.00 0.00 C ATOM 869 CE LYS A 58 0.782 -10.936 11.981 1.00 0.00 C ATOM 870 NZ LYS A 58 -0.693 -10.886 11.772 1.00 0.00 N ATOM 0 H LYS A 58 -0.144 -10.849 6.814 1.00 0.00 H new ATOM 0 HA LYS A 58 1.236 -9.118 6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.101 -10.974 8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.815 -9.268 8.753 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.254 -10.069 9.155 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.994 -11.632 9.443 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.627 -10.233 11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.331 -9.053 11.036 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.117 -11.973 11.951 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.020 -10.553 12.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.172 -11.362 12.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.004 -9.895 11.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.934 -11.367 10.882 1.00 0.00 H new ATOM 884 N CYS A 59 2.650 -10.084 4.779 1.00 0.00 N ATOM 885 CA CYS A 59 3.697 -10.079 3.727 1.00 0.00 C ATOM 886 C CYS A 59 4.173 -8.683 3.425 1.00 0.00 C ATOM 887 O CYS A 59 5.309 -8.456 3.064 1.00 0.00 O ATOM 888 CB CYS A 59 3.140 -10.653 2.433 1.00 0.00 C ATOM 889 SG CYS A 59 1.525 -10.008 1.907 1.00 0.00 S ATOM 0 H CYS A 59 1.693 -10.131 4.430 1.00 0.00 H new ATOM 0 HA CYS A 59 4.526 -10.679 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.860 -10.467 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.059 -11.734 2.543 1.00 0.00 H new ATOM 894 N ASN A 60 3.283 -7.759 3.586 1.00 0.00 N ATOM 895 CA ASN A 60 3.638 -6.340 3.292 1.00 0.00 C ATOM 896 C ASN A 60 4.088 -5.602 4.506 1.00 0.00 C ATOM 897 O ASN A 60 3.826 -4.423 4.631 1.00 0.00 O ATOM 898 CB ASN A 60 2.442 -5.583 2.757 1.00 0.00 C ATOM 899 CG ASN A 60 1.375 -5.460 3.874 1.00 0.00 C ATOM 900 OD1 ASN A 60 1.375 -6.213 4.838 1.00 0.00 O ATOM 901 ND2 ASN A 60 0.445 -4.540 3.780 1.00 0.00 N ATOM 0 H ASN A 60 2.327 -7.915 3.906 1.00 0.00 H new ATOM 0 HA ASN A 60 4.445 -6.389 2.561 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.746 -4.593 2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.024 -6.102 1.894 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.267 -4.459 4.506 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.434 -3.906 2.981 1.00 0.00 H new ATOM 908 N ASN A 61 4.770 -6.299 5.354 1.00 0.00 N ATOM 909 CA ASN A 61 5.267 -5.658 6.613 1.00 0.00 C ATOM 910 C ASN A 61 6.492 -4.823 6.349 1.00 0.00 C ATOM 911 O ASN A 61 7.363 -5.345 5.673 1.00 0.00 O ATOM 912 CB ASN A 61 5.638 -6.725 7.630 1.00 0.00 C ATOM 913 CG ASN A 61 6.534 -6.100 8.708 1.00 0.00 C ATOM 914 OD1 ASN A 61 6.096 -5.300 9.509 1.00 0.00 O ATOM 915 ND2 ASN A 61 7.799 -6.431 8.776 1.00 0.00 N ATOM 916 OXT ASN A 61 6.516 -3.704 6.832 1.00 0.00 O ATOM 0 H ASN A 61 5.011 -7.284 5.241 1.00 0.00 H new ATOM 0 HA ASN A 61 4.467 -5.024 6.995 1.00 0.00 H new ATOM 0 HB2 ASN A 61 4.739 -7.141 8.083 1.00 0.00 H new ATOM 0 HB3 ASN A 61 6.158 -7.548 7.139 1.00 0.00 H new ATOM 0 HD21 ASN A 61 8.396 -6.018 9.493 1.00 0.00 H new ATOM 0 HD22 ASN A 61 8.187 -7.101 8.112 1.00 0.00 H new