USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 474 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 NoAdj-H: A 33 HIS HD1 : A 33 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 20:sc= 0.473 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.952 K(o=-0.95,f=0) USER MOD Single : A 15 SER OG : rot 79:sc= 0.0451 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -179:sc= -10! (180deg=-10!) USER MOD Single : A 24 ASN : amide:sc= -0.4 K(o=-0.4,f=-1.2!) USER MOD Single : A 25 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.26) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0013 USER MOD Single : A 44 LYS NZ :NH3+ -115:sc= -0.115 (180deg=-1.06) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -3.79! K(o=-3.8!,f=-1.6) USER MOD Single : A 53 THR OG1 : rot 84:sc= 0.129 USER MOD Single : A 56 MET CE :methyl 156:sc= -0.0852 (180deg=-0.484) USER MOD Single : A 57 LYS NZ :NH3+ -169:sc= -0.0607 (180deg=-0.235) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= -0.721 K(o=-0.72,f=-2.1!) USER MOD Single : A 64 LYS NZ :NH3+ -160:sc=-0.00519 (180deg=-0.463) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 49:sc= 0.385 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.384 10.257 14.193 1.00 0.00 N ATOM 2 CA GLY A 1 18.381 11.700 14.037 1.00 0.00 C ATOM 3 C GLY A 1 17.154 12.201 13.301 1.00 0.00 C ATOM 4 O GLY A 1 16.059 12.242 13.862 1.00 0.00 O ATOM 0 H1 GLY A 1 19.243 9.965 14.702 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.545 9.964 14.733 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.367 9.806 13.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.428 12.169 15.020 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.276 12.006 13.495 1.00 0.00 H new ATOM 8 N SER A 2 17.337 12.586 12.042 1.00 0.00 N ATOM 9 CA SER A 2 16.237 13.092 11.230 1.00 0.00 C ATOM 10 C SER A 2 15.880 12.105 10.123 1.00 0.00 C ATOM 11 O SER A 2 16.314 12.252 8.980 1.00 0.00 O ATOM 12 CB SER A 2 16.606 14.446 10.621 1.00 0.00 C ATOM 13 OG SER A 2 16.934 15.386 11.629 1.00 0.00 O ATOM 0 H SER A 2 18.237 12.557 11.562 1.00 0.00 H new ATOM 0 HA SER A 2 15.368 13.216 11.876 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.451 14.325 9.943 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.772 14.821 10.027 1.00 0.00 H new ATOM 0 HG SER A 2 17.168 16.242 11.214 1.00 0.00 H new ATOM 19 N SER A 3 15.085 11.098 10.471 1.00 0.00 N ATOM 20 CA SER A 3 14.671 10.083 9.509 1.00 0.00 C ATOM 21 C SER A 3 13.266 10.369 8.987 1.00 0.00 C ATOM 22 O SER A 3 12.308 10.433 9.755 1.00 0.00 O ATOM 23 CB SER A 3 14.716 8.694 10.150 1.00 0.00 C ATOM 24 OG SER A 3 13.733 8.568 11.163 1.00 0.00 O ATOM 0 H SER A 3 14.715 10.963 11.412 1.00 0.00 H new ATOM 0 HA SER A 3 15.364 10.111 8.668 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.556 7.932 9.387 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.704 8.518 10.574 1.00 0.00 H new ATOM 0 HG SER A 3 13.044 9.253 11.037 1.00 0.00 H new ATOM 30 N GLY A 4 13.153 10.542 7.674 1.00 0.00 N ATOM 31 CA GLY A 4 11.863 10.820 7.070 1.00 0.00 C ATOM 32 C GLY A 4 11.729 12.264 6.628 1.00 0.00 C ATOM 33 O GLY A 4 11.250 13.109 7.384 1.00 0.00 O ATOM 0 H GLY A 4 13.932 10.495 7.017 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.719 10.165 6.211 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.073 10.587 7.784 1.00 0.00 H new ATOM 37 N SER A 5 12.154 12.547 5.401 1.00 0.00 N ATOM 38 CA SER A 5 12.084 13.900 4.861 1.00 0.00 C ATOM 39 C SER A 5 10.750 14.137 4.161 1.00 0.00 C ATOM 40 O SER A 5 10.029 15.083 4.478 1.00 0.00 O ATOM 41 CB SER A 5 13.237 14.143 3.885 1.00 0.00 C ATOM 42 OG SER A 5 13.385 15.524 3.604 1.00 0.00 O ATOM 0 H SER A 5 12.550 11.858 4.762 1.00 0.00 H new ATOM 0 HA SER A 5 12.168 14.601 5.691 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.163 13.753 4.307 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.055 13.598 2.959 1.00 0.00 H new ATOM 0 HG SER A 5 14.129 15.653 2.980 1.00 0.00 H new ATOM 48 N SER A 6 10.429 13.271 3.205 1.00 0.00 N ATOM 49 CA SER A 6 9.183 13.387 2.455 1.00 0.00 C ATOM 50 C SER A 6 8.222 12.261 2.822 1.00 0.00 C ATOM 51 O SER A 6 7.050 12.284 2.449 1.00 0.00 O ATOM 52 CB SER A 6 9.465 13.363 0.951 1.00 0.00 C ATOM 53 OG SER A 6 10.239 14.484 0.560 1.00 0.00 O ATOM 0 H SER A 6 11.014 12.482 2.931 1.00 0.00 H new ATOM 0 HA SER A 6 8.717 14.338 2.715 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.992 12.445 0.691 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.524 13.357 0.401 1.00 0.00 H new ATOM 0 HG SER A 6 10.407 14.445 -0.405 1.00 0.00 H new ATOM 59 N GLY A 7 8.727 11.275 3.557 1.00 0.00 N ATOM 60 CA GLY A 7 7.901 10.153 3.963 1.00 0.00 C ATOM 61 C GLY A 7 7.005 9.659 2.844 1.00 0.00 C ATOM 62 O GLY A 7 5.916 10.193 2.630 1.00 0.00 O ATOM 0 H GLY A 7 9.694 11.233 3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.541 9.337 4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.286 10.447 4.814 1.00 0.00 H new ATOM 66 N TYR A 8 7.462 8.638 2.129 1.00 0.00 N ATOM 67 CA TYR A 8 6.696 8.074 1.024 1.00 0.00 C ATOM 68 C TYR A 8 6.245 6.652 1.344 1.00 0.00 C ATOM 69 O TYR A 8 5.074 6.411 1.638 1.00 0.00 O ATOM 70 CB TYR A 8 7.531 8.080 -0.258 1.00 0.00 C ATOM 71 CG TYR A 8 7.415 9.364 -1.049 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.271 10.431 -0.806 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.450 9.509 -2.038 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.169 11.606 -1.526 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.342 10.680 -2.763 1.00 0.00 C ATOM 76 CZ TYR A 8 7.203 11.725 -2.504 1.00 0.00 C ATOM 77 OH TYR A 8 7.097 12.893 -3.223 1.00 0.00 O ATOM 0 H TYR A 8 8.360 8.183 2.295 1.00 0.00 H new ATOM 0 HA TYR A 8 5.810 8.692 0.876 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.577 7.914 -0.001 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.221 7.246 -0.888 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.029 10.341 -0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.773 8.693 -2.243 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.842 12.427 -1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.587 10.776 -3.529 1.00 0.00 H new ATOM 0 HH TYR A 8 6.368 12.812 -3.873 1.00 0.00 H new ATOM 87 N CYS A 9 7.184 5.713 1.284 1.00 0.00 N ATOM 88 CA CYS A 9 6.886 4.314 1.567 1.00 0.00 C ATOM 89 C CYS A 9 6.061 4.181 2.844 1.00 0.00 C ATOM 90 O CYS A 9 5.993 5.109 3.651 1.00 0.00 O ATOM 91 CB CYS A 9 8.181 3.511 1.697 1.00 0.00 C ATOM 92 SG CYS A 9 7.927 1.727 1.964 1.00 0.00 S ATOM 0 H CYS A 9 8.158 5.896 1.042 1.00 0.00 H new ATOM 0 HA CYS A 9 6.303 3.917 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.775 3.651 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.763 3.912 2.527 1.00 0.00 H new ATOM 97 N ILE A 10 5.436 3.021 3.020 1.00 0.00 N ATOM 98 CA ILE A 10 4.618 2.766 4.198 1.00 0.00 C ATOM 99 C ILE A 10 5.397 3.043 5.479 1.00 0.00 C ATOM 100 O ILE A 10 4.820 3.408 6.504 1.00 0.00 O ATOM 101 CB ILE A 10 4.107 1.313 4.226 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.230 0.348 3.841 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.919 1.152 3.290 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.955 -1.087 4.234 1.00 0.00 C ATOM 0 H ILE A 10 5.481 2.244 2.361 1.00 0.00 H new ATOM 0 HA ILE A 10 3.765 3.442 4.141 1.00 0.00 H new ATOM 0 HB ILE A 10 3.781 1.077 5.239 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.387 0.397 2.763 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.156 0.674 4.313 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.569 0.120 3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.115 1.817 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.220 1.403 2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.793 -1.714 3.930 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.827 -1.150 5.315 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.046 -1.432 3.741 1.00 0.00 H new ATOM 116 N CYS A 11 6.713 2.870 5.414 1.00 0.00 N ATOM 117 CA CYS A 11 7.574 3.102 6.568 1.00 0.00 C ATOM 118 C CYS A 11 7.816 4.595 6.774 1.00 0.00 C ATOM 119 O CYS A 11 8.651 4.992 7.585 1.00 0.00 O ATOM 120 CB CYS A 11 8.910 2.378 6.388 1.00 0.00 C ATOM 121 SG CYS A 11 9.813 2.849 4.878 1.00 0.00 S ATOM 0 H CYS A 11 7.207 2.570 4.574 1.00 0.00 H new ATOM 0 HA CYS A 11 7.071 2.708 7.451 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.540 2.581 7.254 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.729 1.303 6.370 1.00 0.00 H new ATOM 126 N ASN A 12 7.077 5.416 6.035 1.00 0.00 N ATOM 127 CA ASN A 12 7.211 6.865 6.136 1.00 0.00 C ATOM 128 C ASN A 12 8.664 7.291 5.948 1.00 0.00 C ATOM 129 O ASN A 12 9.203 8.058 6.745 1.00 0.00 O ATOM 130 CB ASN A 12 6.696 7.351 7.492 1.00 0.00 C ATOM 131 CG ASN A 12 5.191 7.218 7.621 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.693 6.352 8.341 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.459 8.077 6.922 1.00 0.00 N ATOM 0 H ASN A 12 6.379 5.103 5.360 1.00 0.00 H new ATOM 0 HA ASN A 12 6.614 7.317 5.344 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.178 6.780 8.286 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.979 8.394 7.632 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.441 8.036 6.969 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.915 8.778 6.338 1.00 0.00 H new ATOM 140 N GLN A 13 9.289 6.789 4.888 1.00 0.00 N ATOM 141 CA GLN A 13 10.680 7.118 4.596 1.00 0.00 C ATOM 142 C GLN A 13 10.827 7.642 3.171 1.00 0.00 C ATOM 143 O GLN A 13 9.992 7.368 2.308 1.00 0.00 O ATOM 144 CB GLN A 13 11.569 5.890 4.795 1.00 0.00 C ATOM 145 CG GLN A 13 11.627 5.408 6.236 1.00 0.00 C ATOM 146 CD GLN A 13 12.773 6.027 7.013 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.731 5.345 7.376 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.679 7.326 7.272 1.00 0.00 N ATOM 0 H GLN A 13 8.855 6.154 4.218 1.00 0.00 H new ATOM 0 HA GLN A 13 10.995 7.901 5.286 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.202 5.080 4.164 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.579 6.124 4.458 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.686 5.645 6.733 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.729 4.323 6.248 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.866 7.852 6.952 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.420 7.797 7.791 1.00 0.00 H new ATOM 157 N VAL A 14 11.894 8.396 2.930 1.00 0.00 N ATOM 158 CA VAL A 14 12.151 8.958 1.609 1.00 0.00 C ATOM 159 C VAL A 14 12.195 7.865 0.547 1.00 0.00 C ATOM 160 O VAL A 14 12.325 6.682 0.863 1.00 0.00 O ATOM 161 CB VAL A 14 13.478 9.740 1.580 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.354 11.031 2.375 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.614 8.881 2.116 1.00 0.00 C ATOM 0 H VAL A 14 12.595 8.632 3.632 1.00 0.00 H new ATOM 0 HA VAL A 14 11.330 9.641 1.390 1.00 0.00 H new ATOM 0 HB VAL A 14 13.705 9.999 0.546 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.301 11.570 2.343 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.569 11.651 1.942 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.103 10.798 3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.544 9.449 2.088 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.397 8.590 3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.716 7.987 1.500 1.00 0.00 H new ATOM 173 N SER A 15 12.086 8.269 -0.715 1.00 0.00 N ATOM 174 CA SER A 15 12.110 7.324 -1.825 1.00 0.00 C ATOM 175 C SER A 15 13.544 7.022 -2.250 1.00 0.00 C ATOM 176 O SER A 15 14.141 7.762 -3.032 1.00 0.00 O ATOM 177 CB SER A 15 11.320 7.879 -3.012 1.00 0.00 C ATOM 178 OG SER A 15 9.925 7.820 -2.769 1.00 0.00 O ATOM 0 H SER A 15 11.980 9.244 -0.994 1.00 0.00 H new ATOM 0 HA SER A 15 11.646 6.396 -1.491 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.616 8.911 -3.199 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.560 7.310 -3.910 1.00 0.00 H new ATOM 0 HG SER A 15 9.664 8.559 -2.180 1.00 0.00 H new ATOM 184 N TYR A 16 14.090 5.929 -1.730 1.00 0.00 N ATOM 185 CA TYR A 16 15.455 5.528 -2.053 1.00 0.00 C ATOM 186 C TYR A 16 15.498 4.081 -2.534 1.00 0.00 C ATOM 187 O TYR A 16 14.500 3.365 -2.474 1.00 0.00 O ATOM 188 CB TYR A 16 16.361 5.699 -0.832 1.00 0.00 C ATOM 189 CG TYR A 16 16.148 4.646 0.232 1.00 0.00 C ATOM 190 CD1 TYR A 16 16.659 3.363 0.078 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.436 4.934 1.390 1.00 0.00 C ATOM 192 CE1 TYR A 16 16.467 2.397 1.047 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.241 3.975 2.365 1.00 0.00 C ATOM 194 CZ TYR A 16 15.757 2.708 2.189 1.00 0.00 C ATOM 195 OH TYR A 16 15.563 1.750 3.157 1.00 0.00 O ATOM 0 H TYR A 16 13.609 5.304 -1.083 1.00 0.00 H new ATOM 0 HA TYR A 16 15.815 6.170 -2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.402 5.671 -1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.188 6.683 -0.397 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.216 3.117 -0.814 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.028 5.924 1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.870 1.404 0.912 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.687 4.216 3.260 1.00 0.00 H new ATOM 0 HH TYR A 16 15.045 2.132 3.896 1.00 0.00 H new ATOM 205 N GLY A 17 16.665 3.658 -3.012 1.00 0.00 N ATOM 206 CA GLY A 17 16.819 2.299 -3.497 1.00 0.00 C ATOM 207 C GLY A 17 15.733 1.908 -4.481 1.00 0.00 C ATOM 208 O GLY A 17 14.862 2.714 -4.805 1.00 0.00 O ATOM 0 H GLY A 17 17.506 4.232 -3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.793 2.195 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.804 1.611 -2.652 1.00 0.00 H new ATOM 212 N GLU A 18 15.787 0.668 -4.957 1.00 0.00 N ATOM 213 CA GLU A 18 14.802 0.173 -5.911 1.00 0.00 C ATOM 214 C GLU A 18 13.393 0.256 -5.330 1.00 0.00 C ATOM 215 O GLU A 18 13.082 -0.397 -4.335 1.00 0.00 O ATOM 216 CB GLU A 18 15.120 -1.271 -6.304 1.00 0.00 C ATOM 217 CG GLU A 18 16.048 -1.386 -7.502 1.00 0.00 C ATOM 218 CD GLU A 18 15.808 -2.648 -8.307 1.00 0.00 C ATOM 219 OE1 GLU A 18 14.708 -2.782 -8.884 1.00 0.00 O ATOM 220 OE2 GLU A 18 16.718 -3.500 -8.361 1.00 0.00 O ATOM 0 H GLU A 18 16.502 -0.012 -4.698 1.00 0.00 H new ATOM 0 HA GLU A 18 14.847 0.802 -6.800 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.574 -1.778 -5.453 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.188 -1.792 -6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 18 15.913 -0.517 -8.146 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.082 -1.370 -7.158 1.00 0.00 H new ATOM 227 N MET A 19 12.546 1.063 -5.961 1.00 0.00 N ATOM 228 CA MET A 19 11.170 1.230 -5.507 1.00 0.00 C ATOM 229 C MET A 19 10.185 0.810 -6.594 1.00 0.00 C ATOM 230 O MET A 19 10.408 1.061 -7.778 1.00 0.00 O ATOM 231 CB MET A 19 10.916 2.685 -5.107 1.00 0.00 C ATOM 232 CG MET A 19 11.688 3.118 -3.871 1.00 0.00 C ATOM 233 SD MET A 19 10.840 4.408 -2.939 1.00 0.00 S ATOM 234 CE MET A 19 9.422 3.503 -2.323 1.00 0.00 C ATOM 0 H MET A 19 12.788 1.611 -6.787 1.00 0.00 H new ATOM 0 HA MET A 19 11.020 0.590 -4.638 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.185 3.335 -5.940 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.850 2.823 -4.927 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.847 2.254 -3.226 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.672 3.478 -4.170 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.789 4.172 -1.740 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.852 3.104 -3.162 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.761 2.682 -1.692 1.00 0.00 H new ATOM 244 N VAL A 20 9.095 0.171 -6.183 1.00 0.00 N ATOM 245 CA VAL A 20 8.075 -0.283 -7.121 1.00 0.00 C ATOM 246 C VAL A 20 6.833 0.598 -7.051 1.00 0.00 C ATOM 247 O VAL A 20 6.051 0.513 -6.105 1.00 0.00 O ATOM 248 CB VAL A 20 7.671 -1.744 -6.848 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.166 -1.900 -5.422 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.620 -2.201 -7.848 1.00 0.00 C ATOM 0 H VAL A 20 8.895 -0.044 -5.206 1.00 0.00 H new ATOM 0 HA VAL A 20 8.510 -0.215 -8.118 1.00 0.00 H new ATOM 0 HB VAL A 20 8.551 -2.375 -6.967 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.885 -2.939 -5.247 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.953 -1.614 -4.724 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.297 -1.259 -5.271 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.346 -3.235 -7.641 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.737 -1.568 -7.763 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.023 -2.128 -8.858 1.00 0.00 H new ATOM 260 N GLY A 21 6.657 1.446 -8.061 1.00 0.00 N ATOM 261 CA GLY A 21 5.508 2.331 -8.095 1.00 0.00 C ATOM 262 C GLY A 21 4.200 1.577 -8.231 1.00 0.00 C ATOM 263 O GLY A 21 4.030 0.774 -9.150 1.00 0.00 O ATOM 0 H GLY A 21 7.290 1.535 -8.856 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.486 2.929 -7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.612 3.025 -8.929 1.00 0.00 H new ATOM 267 N CYS A 22 3.272 1.834 -7.315 1.00 0.00 N ATOM 268 CA CYS A 22 1.973 1.172 -7.335 1.00 0.00 C ATOM 269 C CYS A 22 1.284 1.367 -8.683 1.00 0.00 C ATOM 270 O CYS A 22 1.113 2.494 -9.147 1.00 0.00 O ATOM 271 CB CYS A 22 1.085 1.714 -6.213 1.00 0.00 C ATOM 272 SG CYS A 22 -0.510 0.850 -6.045 1.00 0.00 S ATOM 0 H CYS A 22 3.396 2.496 -6.549 1.00 0.00 H new ATOM 0 HA CYS A 22 2.134 0.105 -7.180 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.626 1.643 -5.269 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.896 2.772 -6.393 1.00 0.00 H new ATOM 277 N ASP A 23 0.892 0.260 -9.305 1.00 0.00 N ATOM 278 CA ASP A 23 0.221 0.308 -10.599 1.00 0.00 C ATOM 279 C ASP A 23 -0.904 1.338 -10.590 1.00 0.00 C ATOM 280 O ASP A 23 -1.217 1.939 -11.617 1.00 0.00 O ATOM 281 CB ASP A 23 -0.336 -1.070 -10.959 1.00 0.00 C ATOM 282 CG ASP A 23 0.655 -1.908 -11.743 1.00 0.00 C ATOM 283 OD1 ASP A 23 1.487 -1.321 -12.467 1.00 0.00 O ATOM 284 OD2 ASP A 23 0.600 -3.150 -11.631 1.00 0.00 O ATOM 0 H ASP A 23 1.027 -0.681 -8.934 1.00 0.00 H new ATOM 0 HA ASP A 23 0.954 0.603 -11.350 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.611 -1.597 -10.046 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.248 -0.949 -11.544 1.00 0.00 H new ATOM 289 N ASN A 24 -1.509 1.536 -9.423 1.00 0.00 N ATOM 290 CA ASN A 24 -2.600 2.493 -9.280 1.00 0.00 C ATOM 291 C ASN A 24 -2.062 3.902 -9.050 1.00 0.00 C ATOM 292 O ASN A 24 -1.632 4.239 -7.947 1.00 0.00 O ATOM 293 CB ASN A 24 -3.513 2.088 -8.121 1.00 0.00 C ATOM 294 CG ASN A 24 -4.857 2.789 -8.172 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.373 3.089 -9.248 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.431 3.053 -7.003 1.00 0.00 N ATOM 0 H ASN A 24 -1.262 1.046 -8.563 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.176 2.490 -10.206 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.668 1.009 -8.144 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.021 2.320 -7.176 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.336 3.523 -6.974 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.967 2.786 -6.135 1.00 0.00 H new ATOM 303 N GLN A 25 -2.092 4.719 -10.097 1.00 0.00 N ATOM 304 CA GLN A 25 -1.607 6.092 -10.009 1.00 0.00 C ATOM 305 C GLN A 25 -2.313 6.847 -8.887 1.00 0.00 C ATOM 306 O GLN A 25 -1.733 7.736 -8.263 1.00 0.00 O ATOM 307 CB GLN A 25 -1.818 6.816 -11.339 1.00 0.00 C ATOM 308 CG GLN A 25 -1.079 6.178 -12.504 1.00 0.00 C ATOM 309 CD GLN A 25 0.325 5.739 -12.134 1.00 0.00 C ATOM 310 OE1 GLN A 25 1.195 6.567 -11.861 1.00 0.00 O ATOM 311 NE2 GLN A 25 0.553 4.431 -12.123 1.00 0.00 N ATOM 0 H GLN A 25 -2.447 4.455 -11.016 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.540 6.061 -9.786 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.884 6.839 -11.565 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.491 7.851 -11.235 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.644 5.316 -12.859 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.028 6.888 -13.330 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.197 3.781 -12.356 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.479 4.077 -11.882 1.00 0.00 H new ATOM 320 N ASP A 26 -3.567 6.487 -8.637 1.00 0.00 N ATOM 321 CA ASP A 26 -4.352 7.131 -7.590 1.00 0.00 C ATOM 322 C ASP A 26 -3.701 6.935 -6.224 1.00 0.00 C ATOM 323 O ASP A 26 -3.913 7.725 -5.304 1.00 0.00 O ATOM 324 CB ASP A 26 -5.776 6.572 -7.575 1.00 0.00 C ATOM 325 CG ASP A 26 -6.607 7.074 -8.739 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.137 6.971 -9.892 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.728 7.569 -8.497 1.00 0.00 O ATOM 0 H ASP A 26 -4.062 5.753 -9.144 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.391 8.199 -7.804 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.736 5.483 -7.604 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.262 6.849 -6.639 1.00 0.00 H new ATOM 332 N CYS A 27 -2.908 5.875 -6.099 1.00 0.00 N ATOM 333 CA CYS A 27 -2.227 5.573 -4.846 1.00 0.00 C ATOM 334 C CYS A 27 -1.569 6.824 -4.270 1.00 0.00 C ATOM 335 O CYS A 27 -0.904 7.585 -4.972 1.00 0.00 O ATOM 336 CB CYS A 27 -1.175 4.484 -5.063 1.00 0.00 C ATOM 337 SG CYS A 27 -0.699 3.597 -3.544 1.00 0.00 S ATOM 0 H CYS A 27 -2.722 5.211 -6.851 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.970 5.214 -4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.557 3.764 -5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.285 4.936 -5.501 1.00 0.00 H new ATOM 342 N PRO A 28 -1.758 7.041 -2.960 1.00 0.00 N ATOM 343 CA PRO A 28 -1.190 8.197 -2.259 1.00 0.00 C ATOM 344 C PRO A 28 0.326 8.107 -2.126 1.00 0.00 C ATOM 345 O PRO A 28 1.001 9.114 -1.909 1.00 0.00 O ATOM 346 CB PRO A 28 -1.853 8.137 -0.881 1.00 0.00 C ATOM 347 CG PRO A 28 -2.207 6.703 -0.693 1.00 0.00 C ATOM 348 CD PRO A 28 -2.539 6.175 -2.061 1.00 0.00 C ATOM 0 HA PRO A 28 -1.373 9.129 -2.795 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.176 8.483 -0.100 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.738 8.772 -0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.377 6.151 -0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.055 6.596 -0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.257 5.128 -2.167 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.607 6.240 -2.268 1.00 0.00 H new ATOM 356 N ILE A 29 0.856 6.896 -2.258 1.00 0.00 N ATOM 357 CA ILE A 29 2.293 6.676 -2.153 1.00 0.00 C ATOM 358 C ILE A 29 2.904 6.376 -3.518 1.00 0.00 C ATOM 359 O ILE A 29 3.881 7.006 -3.922 1.00 0.00 O ATOM 360 CB ILE A 29 2.617 5.516 -1.193 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.872 5.698 0.131 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.117 5.428 -0.955 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.007 4.519 1.068 1.00 0.00 C ATOM 0 H ILE A 29 0.312 6.052 -2.438 1.00 0.00 H new ATOM 0 HA ILE A 29 2.725 7.595 -1.757 1.00 0.00 H new ATOM 0 HB ILE A 29 2.286 4.583 -1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.247 6.592 0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.815 5.868 -0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.330 4.603 -0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.626 5.257 -1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.471 6.361 -0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.454 4.718 1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.606 3.626 0.589 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.059 4.362 1.306 1.00 0.00 H new ATOM 375 N GLU A 30 2.320 5.412 -4.223 1.00 0.00 N ATOM 376 CA GLU A 30 2.807 5.030 -5.543 1.00 0.00 C ATOM 377 C GLU A 30 4.315 4.793 -5.519 1.00 0.00 C ATOM 378 O GLU A 30 4.994 4.946 -6.535 1.00 0.00 O ATOM 379 CB GLU A 30 2.466 6.112 -6.570 1.00 0.00 C ATOM 380 CG GLU A 30 2.568 5.639 -8.010 1.00 0.00 C ATOM 381 CD GLU A 30 2.933 6.757 -8.967 1.00 0.00 C ATOM 382 OE1 GLU A 30 2.055 7.593 -9.266 1.00 0.00 O ATOM 383 OE2 GLU A 30 4.097 6.795 -9.417 1.00 0.00 O ATOM 0 H GLU A 30 1.510 4.882 -3.902 1.00 0.00 H new ATOM 0 HA GLU A 30 2.315 4.100 -5.829 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.453 6.470 -6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.135 6.960 -6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.317 4.850 -8.077 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.616 5.202 -8.313 1.00 0.00 H new ATOM 390 N TRP A 31 4.830 4.420 -4.354 1.00 0.00 N ATOM 391 CA TRP A 31 6.258 4.163 -4.197 1.00 0.00 C ATOM 392 C TRP A 31 6.534 3.397 -2.908 1.00 0.00 C ATOM 393 O TRP A 31 6.464 3.957 -1.814 1.00 0.00 O ATOM 394 CB TRP A 31 7.037 5.479 -4.200 1.00 0.00 C ATOM 395 CG TRP A 31 7.029 6.171 -5.529 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.235 7.218 -5.903 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.851 5.865 -6.661 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.514 7.580 -7.199 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.502 6.766 -7.686 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.848 4.918 -6.908 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.116 6.746 -8.935 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.456 4.899 -8.148 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.089 5.809 -9.149 1.00 0.00 C ATOM 0 H TRP A 31 4.282 4.289 -3.504 1.00 0.00 H new ATOM 0 HA TRP A 31 6.587 3.553 -5.038 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.613 6.145 -3.449 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.068 5.283 -3.907 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.497 7.692 -5.273 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.059 8.333 -7.715 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.138 4.213 -6.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.834 7.446 -9.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.227 4.171 -8.350 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.584 5.769 -10.108 1.00 0.00 H new ATOM 414 N PHE A 32 6.850 2.113 -3.044 1.00 0.00 N ATOM 415 CA PHE A 32 7.136 1.270 -1.889 1.00 0.00 C ATOM 416 C PHE A 32 8.460 0.533 -2.069 1.00 0.00 C ATOM 417 O PHE A 32 8.829 0.158 -3.183 1.00 0.00 O ATOM 418 CB PHE A 32 6.005 0.263 -1.673 1.00 0.00 C ATOM 419 CG PHE A 32 4.648 0.899 -1.572 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.060 1.489 -2.679 1.00 0.00 C ATOM 421 CD2 PHE A 32 3.959 0.907 -0.369 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.812 2.075 -2.590 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.710 1.491 -0.274 1.00 0.00 C ATOM 424 CZ PHE A 32 2.136 2.076 -1.385 1.00 0.00 C ATOM 0 H PHE A 32 6.914 1.634 -3.942 1.00 0.00 H new ATOM 0 HA PHE A 32 7.213 1.913 -1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.003 -0.451 -2.497 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.201 -0.302 -0.762 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.584 1.491 -3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.403 0.452 0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.366 2.532 -3.461 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.183 1.490 0.669 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.160 2.534 -1.312 1.00 0.00 H new ATOM 434 N HIS A 33 9.172 0.329 -0.965 1.00 0.00 N ATOM 435 CA HIS A 33 10.455 -0.363 -1.000 1.00 0.00 C ATOM 436 C HIS A 33 10.263 -1.852 -1.269 1.00 0.00 C ATOM 437 O HIS A 33 9.237 -2.430 -0.909 1.00 0.00 O ATOM 438 CB HIS A 33 11.202 -0.163 0.320 1.00 0.00 C ATOM 439 CG HIS A 33 11.410 1.276 0.679 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.426 1.732 1.980 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.614 2.362 -0.102 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.628 3.038 1.984 1.00 0.00 C ATOM 443 NE2 HIS A 33 11.746 3.445 0.733 1.00 0.00 N ATOM 0 H HIS A 33 8.882 0.633 -0.036 1.00 0.00 H new ATOM 0 HA HIS A 33 11.046 0.061 -1.812 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.646 -0.652 1.120 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.172 -0.657 0.258 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.664 2.375 -1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.687 3.666 2.861 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.909 4.407 0.435 1.00 0.00 H new ATOM 451 N TYR A 34 11.255 -2.467 -1.904 1.00 0.00 N ATOM 452 CA TYR A 34 11.193 -3.888 -2.224 1.00 0.00 C ATOM 453 C TYR A 34 11.274 -4.735 -0.958 1.00 0.00 C ATOM 454 O TYR A 34 10.668 -5.803 -0.872 1.00 0.00 O ATOM 455 CB TYR A 34 12.326 -4.267 -3.178 1.00 0.00 C ATOM 456 CG TYR A 34 12.029 -3.952 -4.627 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.279 -2.835 -4.976 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.499 -4.770 -5.647 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.005 -2.544 -6.298 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.230 -4.486 -6.972 1.00 0.00 C ATOM 461 CZ TYR A 34 11.482 -3.373 -7.293 1.00 0.00 C ATOM 462 OH TYR A 34 11.212 -3.086 -8.611 1.00 0.00 O ATOM 0 H TYR A 34 12.112 -2.003 -2.207 1.00 0.00 H new ATOM 0 HA TYR A 34 10.237 -4.084 -2.710 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.233 -3.741 -2.879 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.530 -5.333 -3.081 1.00 0.00 H new ATOM 0 HD1 TYR A 34 10.904 -2.184 -4.200 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.085 -5.643 -5.400 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.420 -1.672 -6.552 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.604 -5.132 -7.752 1.00 0.00 H new ATOM 0 HH TYR A 34 11.621 -3.767 -9.185 1.00 0.00 H new ATOM 472 N GLY A 35 12.028 -4.250 0.024 1.00 0.00 N ATOM 473 CA GLY A 35 12.175 -4.975 1.273 1.00 0.00 C ATOM 474 C GLY A 35 10.983 -4.793 2.192 1.00 0.00 C ATOM 475 O GLY A 35 10.709 -5.643 3.040 1.00 0.00 O ATOM 0 H GLY A 35 12.539 -3.369 -0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.308 -6.036 1.060 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.078 -4.637 1.782 1.00 0.00 H new ATOM 479 N CYS A 36 10.274 -3.682 2.026 1.00 0.00 N ATOM 480 CA CYS A 36 9.107 -3.390 2.849 1.00 0.00 C ATOM 481 C CYS A 36 7.896 -4.192 2.380 1.00 0.00 C ATOM 482 O CYS A 36 7.081 -4.637 3.189 1.00 0.00 O ATOM 483 CB CYS A 36 8.788 -1.894 2.807 1.00 0.00 C ATOM 484 SG CYS A 36 9.759 -0.894 3.980 1.00 0.00 S ATOM 0 H CYS A 36 10.487 -2.969 1.329 1.00 0.00 H new ATOM 0 HA CYS A 36 9.337 -3.677 3.875 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.965 -1.524 1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.728 -1.753 3.017 1.00 0.00 H new ATOM 489 N VAL A 37 7.785 -4.373 1.068 1.00 0.00 N ATOM 490 CA VAL A 37 6.676 -5.122 0.490 1.00 0.00 C ATOM 491 C VAL A 37 7.054 -6.582 0.270 1.00 0.00 C ATOM 492 O VAL A 37 6.191 -7.457 0.213 1.00 0.00 O ATOM 493 CB VAL A 37 6.224 -4.512 -0.850 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.886 -3.039 -0.680 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.299 -4.702 -1.910 1.00 0.00 C ATOM 0 H VAL A 37 8.450 -4.011 0.385 1.00 0.00 H new ATOM 0 HA VAL A 37 5.852 -5.067 1.202 1.00 0.00 H new ATOM 0 HB VAL A 37 5.324 -5.030 -1.180 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.569 -2.626 -1.637 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.080 -2.932 0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.766 -2.502 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.964 -4.265 -2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.217 -4.211 -1.589 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.487 -5.766 -2.051 1.00 0.00 H new ATOM 505 N GLY A 38 8.353 -6.839 0.147 1.00 0.00 N ATOM 506 CA GLY A 38 8.824 -8.195 -0.065 1.00 0.00 C ATOM 507 C GLY A 38 8.927 -8.550 -1.535 1.00 0.00 C ATOM 508 O GLY A 38 8.106 -9.305 -2.058 1.00 0.00 O ATOM 0 H GLY A 38 9.087 -6.132 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.801 -8.314 0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.147 -8.893 0.427 1.00 0.00 H new ATOM 512 N LEU A 39 9.936 -8.004 -2.204 1.00 0.00 N ATOM 513 CA LEU A 39 10.142 -8.266 -3.625 1.00 0.00 C ATOM 514 C LEU A 39 11.626 -8.431 -3.938 1.00 0.00 C ATOM 515 O LEU A 39 12.390 -7.466 -3.904 1.00 0.00 O ATOM 516 CB LEU A 39 9.556 -7.129 -4.463 1.00 0.00 C ATOM 517 CG LEU A 39 8.040 -7.154 -4.663 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.572 -5.889 -5.365 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.626 -8.388 -5.451 1.00 0.00 C ATOM 0 H LEU A 39 10.624 -7.378 -1.786 1.00 0.00 H new ATOM 0 HA LEU A 39 9.631 -9.195 -3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.825 -6.183 -3.993 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.032 -7.145 -5.443 1.00 0.00 H new ATOM 0 HG LEU A 39 7.565 -7.197 -3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.491 -5.926 -5.498 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.834 -5.020 -4.762 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.055 -5.813 -6.339 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.544 -8.389 -5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.111 -8.376 -6.427 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.926 -9.284 -4.908 1.00 0.00 H new ATOM 531 N THR A 40 12.027 -9.661 -4.245 1.00 0.00 N ATOM 532 CA THR A 40 13.418 -9.953 -4.565 1.00 0.00 C ATOM 533 C THR A 40 13.828 -9.302 -5.881 1.00 0.00 C ATOM 534 O THR A 40 14.947 -8.809 -6.018 1.00 0.00 O ATOM 535 CB THR A 40 13.667 -11.470 -4.657 1.00 0.00 C ATOM 536 OG1 THR A 40 12.908 -12.027 -5.736 1.00 0.00 O ATOM 537 CG2 THR A 40 13.289 -12.160 -3.355 1.00 0.00 C ATOM 0 H THR A 40 11.408 -10.471 -4.279 1.00 0.00 H new ATOM 0 HA THR A 40 14.021 -9.542 -3.756 1.00 0.00 H new ATOM 0 HB THR A 40 14.729 -11.631 -4.840 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.073 -12.992 -5.789 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.473 -13.231 -3.444 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.890 -11.755 -2.541 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.233 -11.990 -3.146 1.00 0.00 H new ATOM 545 N GLU A 41 12.914 -9.303 -6.846 1.00 0.00 N ATOM 546 CA GLU A 41 13.181 -8.712 -8.152 1.00 0.00 C ATOM 547 C GLU A 41 11.953 -7.975 -8.678 1.00 0.00 C ATOM 548 O GLU A 41 10.927 -7.897 -8.003 1.00 0.00 O ATOM 549 CB GLU A 41 13.607 -9.792 -9.148 1.00 0.00 C ATOM 550 CG GLU A 41 12.444 -10.585 -9.721 1.00 0.00 C ATOM 551 CD GLU A 41 12.830 -12.004 -10.089 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.945 -12.199 -10.616 1.00 0.00 O ATOM 553 OE2 GLU A 41 12.016 -12.921 -9.849 1.00 0.00 O ATOM 0 H GLU A 41 11.982 -9.706 -6.748 1.00 0.00 H new ATOM 0 HA GLU A 41 13.992 -7.993 -8.037 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.155 -9.324 -9.966 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.295 -10.478 -8.655 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.633 -10.610 -8.993 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.063 -10.075 -10.606 1.00 0.00 H new ATOM 560 N ALA A 42 12.066 -7.436 -9.888 1.00 0.00 N ATOM 561 CA ALA A 42 10.966 -6.707 -10.506 1.00 0.00 C ATOM 562 C ALA A 42 9.841 -7.653 -10.914 1.00 0.00 C ATOM 563 O ALA A 42 10.066 -8.690 -11.539 1.00 0.00 O ATOM 564 CB ALA A 42 11.463 -5.924 -11.712 1.00 0.00 C ATOM 0 H ALA A 42 12.909 -7.491 -10.460 1.00 0.00 H new ATOM 0 HA ALA A 42 10.568 -6.007 -9.771 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.631 -5.384 -12.164 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.227 -5.214 -11.395 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.888 -6.612 -12.443 1.00 0.00 H new ATOM 570 N PRO A 43 8.602 -7.291 -10.552 1.00 0.00 N ATOM 571 CA PRO A 43 7.417 -8.094 -10.870 1.00 0.00 C ATOM 572 C PRO A 43 7.092 -8.082 -12.359 1.00 0.00 C ATOM 573 O PRO A 43 6.717 -7.049 -12.915 1.00 0.00 O ATOM 574 CB PRO A 43 6.302 -7.413 -10.073 1.00 0.00 C ATOM 575 CG PRO A 43 6.761 -6.006 -9.905 1.00 0.00 C ATOM 576 CD PRO A 43 8.260 -6.068 -9.805 1.00 0.00 C ATOM 0 HA PRO A 43 7.557 -9.145 -10.619 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.351 -7.458 -10.604 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.152 -7.898 -9.109 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.451 -5.391 -10.750 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.328 -5.559 -9.010 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.729 -5.186 -10.242 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.592 -6.125 -8.768 1.00 0.00 H new ATOM 584 N LYS A 44 7.237 -9.236 -13.001 1.00 0.00 N ATOM 585 CA LYS A 44 6.956 -9.360 -14.427 1.00 0.00 C ATOM 586 C LYS A 44 5.563 -8.832 -14.755 1.00 0.00 C ATOM 587 O LYS A 44 5.392 -8.032 -15.673 1.00 0.00 O ATOM 588 CB LYS A 44 7.077 -10.821 -14.866 1.00 0.00 C ATOM 589 CG LYS A 44 8.512 -11.293 -15.022 1.00 0.00 C ATOM 590 CD LYS A 44 8.610 -12.478 -15.968 1.00 0.00 C ATOM 591 CE LYS A 44 8.061 -13.745 -15.331 1.00 0.00 C ATOM 592 NZ LYS A 44 6.585 -13.856 -15.500 1.00 0.00 N ATOM 0 H LYS A 44 7.548 -10.100 -12.556 1.00 0.00 H new ATOM 0 HA LYS A 44 7.688 -8.762 -14.970 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.573 -11.454 -14.136 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.556 -10.951 -15.814 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.126 -10.475 -15.398 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.913 -11.571 -14.047 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.059 -12.261 -16.883 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.651 -12.633 -16.252 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.544 -14.614 -15.777 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.307 -13.754 -14.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.124 -13.805 -14.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.244 -13.076 -16.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.355 -14.764 -15.951 1.00 0.00 H new ATOM 606 N GLY A 45 4.569 -9.286 -13.997 1.00 0.00 N ATOM 607 CA GLY A 45 3.204 -8.848 -14.223 1.00 0.00 C ATOM 608 C GLY A 45 2.882 -7.557 -13.496 1.00 0.00 C ATOM 609 O GLY A 45 3.774 -6.759 -13.207 1.00 0.00 O ATOM 0 H GLY A 45 4.685 -9.949 -13.231 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.042 -8.710 -15.292 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.516 -9.628 -13.895 1.00 0.00 H new ATOM 613 N LYS A 46 1.604 -7.349 -13.202 1.00 0.00 N ATOM 614 CA LYS A 46 1.164 -6.146 -12.505 1.00 0.00 C ATOM 615 C LYS A 46 1.305 -6.310 -10.995 1.00 0.00 C ATOM 616 O LYS A 46 1.036 -7.381 -10.450 1.00 0.00 O ATOM 617 CB LYS A 46 -0.290 -5.828 -12.861 1.00 0.00 C ATOM 618 CG LYS A 46 -0.473 -5.331 -14.284 1.00 0.00 C ATOM 619 CD LYS A 46 -0.163 -3.848 -14.401 1.00 0.00 C ATOM 620 CE LYS A 46 0.013 -3.428 -15.852 1.00 0.00 C ATOM 621 NZ LYS A 46 0.228 -1.960 -15.983 1.00 0.00 N ATOM 0 H LYS A 46 0.853 -7.999 -13.436 1.00 0.00 H new ATOM 0 HA LYS A 46 1.798 -5.319 -12.824 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.895 -6.723 -12.717 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.668 -5.074 -12.170 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.178 -5.894 -14.953 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.498 -5.516 -14.606 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.969 -3.270 -13.949 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.745 -3.620 -13.842 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.862 -3.959 -16.283 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.869 -3.718 -16.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.344 -1.714 -16.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.593 -1.453 -15.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.084 -1.686 -15.459 1.00 0.00 H new ATOM 635 N TRP A 47 1.726 -5.243 -10.326 1.00 0.00 N ATOM 636 CA TRP A 47 1.900 -5.269 -8.878 1.00 0.00 C ATOM 637 C TRP A 47 1.085 -4.167 -8.211 1.00 0.00 C ATOM 638 O TRP A 47 1.014 -3.044 -8.712 1.00 0.00 O ATOM 639 CB TRP A 47 3.379 -5.114 -8.519 1.00 0.00 C ATOM 640 CG TRP A 47 3.638 -5.142 -7.043 1.00 0.00 C ATOM 641 CD1 TRP A 47 3.818 -6.249 -6.263 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.743 -4.012 -6.170 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.030 -5.875 -4.958 1.00 0.00 N ATOM 644 CE2 TRP A 47 3.989 -4.508 -4.874 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.655 -2.630 -6.356 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.146 -3.670 -3.774 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.812 -1.799 -5.263 1.00 0.00 C ATOM 648 CH2 TRP A 47 4.056 -2.321 -3.986 1.00 0.00 C ATOM 0 H TRP A 47 1.953 -4.349 -10.762 1.00 0.00 H new ATOM 0 HA TRP A 47 1.542 -6.231 -8.512 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.947 -5.913 -8.995 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.748 -4.173 -8.928 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.797 -7.268 -6.620 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.192 -6.512 -4.178 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.468 -2.218 -7.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.332 -4.070 -2.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.745 -0.729 -5.395 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.175 -1.645 -3.152 1.00 0.00 H new ATOM 659 N TYR A 48 0.470 -4.493 -7.080 1.00 0.00 N ATOM 660 CA TYR A 48 -0.343 -3.530 -6.346 1.00 0.00 C ATOM 661 C TYR A 48 0.042 -3.505 -4.870 1.00 0.00 C ATOM 662 O TYR A 48 -0.050 -4.518 -4.175 1.00 0.00 O ATOM 663 CB TYR A 48 -1.828 -3.868 -6.492 1.00 0.00 C ATOM 664 CG TYR A 48 -2.348 -3.715 -7.904 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.504 -2.457 -8.474 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.684 -4.826 -8.666 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.979 -2.312 -9.763 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.159 -4.690 -9.956 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.305 -3.431 -10.500 1.00 0.00 C ATOM 670 OH TYR A 48 -3.779 -3.291 -11.785 1.00 0.00 O ATOM 0 H TYR A 48 0.519 -5.417 -6.651 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.159 -2.542 -6.767 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.993 -4.894 -6.162 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.406 -3.224 -5.829 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.250 -1.578 -7.900 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.572 -5.813 -8.243 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.094 -1.327 -10.191 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.415 -5.565 -10.535 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.960 -4.176 -12.165 1.00 0.00 H new ATOM 680 N CYS A 49 0.473 -2.341 -4.397 1.00 0.00 N ATOM 681 CA CYS A 49 0.872 -2.180 -3.005 1.00 0.00 C ATOM 682 C CYS A 49 -0.142 -2.835 -2.070 1.00 0.00 C ATOM 683 O CYS A 49 -1.311 -3.017 -2.410 1.00 0.00 O ATOM 684 CB CYS A 49 1.015 -0.697 -2.661 1.00 0.00 C ATOM 685 SG CYS A 49 -0.568 0.154 -2.361 1.00 0.00 S ATOM 0 H CYS A 49 0.555 -1.494 -4.959 1.00 0.00 H new ATOM 0 HA CYS A 49 1.836 -2.671 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.641 -0.600 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.536 -0.195 -3.476 1.00 0.00 H new ATOM 690 N PRO A 50 0.316 -3.197 -0.862 1.00 0.00 N ATOM 691 CA PRO A 50 -0.534 -3.836 0.147 1.00 0.00 C ATOM 692 C PRO A 50 -1.574 -2.879 0.720 1.00 0.00 C ATOM 693 O PRO A 50 -2.490 -3.296 1.427 1.00 0.00 O ATOM 694 CB PRO A 50 0.460 -4.257 1.233 1.00 0.00 C ATOM 695 CG PRO A 50 1.607 -3.319 1.081 1.00 0.00 C ATOM 696 CD PRO A 50 1.697 -3.011 -0.388 1.00 0.00 C ATOM 0 HA PRO A 50 -1.108 -4.664 -0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.017 -4.182 2.226 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.775 -5.292 1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.448 -2.410 1.661 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.531 -3.770 1.443 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.049 -1.994 -0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.390 -3.681 -0.897 1.00 0.00 H new ATOM 704 N GLN A 51 -1.425 -1.595 0.408 1.00 0.00 N ATOM 705 CA GLN A 51 -2.352 -0.580 0.893 1.00 0.00 C ATOM 706 C GLN A 51 -3.608 -0.533 0.030 1.00 0.00 C ATOM 707 O GLN A 51 -4.696 -0.219 0.514 1.00 0.00 O ATOM 708 CB GLN A 51 -1.677 0.793 0.906 1.00 0.00 C ATOM 709 CG GLN A 51 -0.960 1.106 2.209 1.00 0.00 C ATOM 710 CD GLN A 51 -0.926 2.591 2.514 1.00 0.00 C ATOM 711 OE1 GLN A 51 -1.292 3.020 3.609 1.00 0.00 O ATOM 712 NE2 GLN A 51 -0.485 3.384 1.545 1.00 0.00 N ATOM 0 H GLN A 51 -0.672 -1.234 -0.178 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.641 -0.845 1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.961 0.844 0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.429 1.560 0.721 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.455 0.582 3.027 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.060 0.726 2.158 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.192 2.985 0.653 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.439 4.392 1.692 1.00 0.00 H new ATOM 721 N CYS A 52 -3.452 -0.847 -1.252 1.00 0.00 N ATOM 722 CA CYS A 52 -4.573 -0.841 -2.184 1.00 0.00 C ATOM 723 C CYS A 52 -5.312 -2.175 -2.155 1.00 0.00 C ATOM 724 O CYS A 52 -6.518 -2.225 -1.907 1.00 0.00 O ATOM 725 CB CYS A 52 -4.081 -0.549 -3.603 1.00 0.00 C ATOM 726 SG CYS A 52 -3.695 1.204 -3.911 1.00 0.00 S ATOM 0 H CYS A 52 -2.559 -1.109 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.264 -0.056 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.190 -1.146 -3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.842 -0.873 -4.313 1.00 0.00 H new ATOM 731 N THR A 53 -4.581 -3.257 -2.408 1.00 0.00 N ATOM 732 CA THR A 53 -5.167 -4.591 -2.411 1.00 0.00 C ATOM 733 C THR A 53 -6.093 -4.789 -1.217 1.00 0.00 C ATOM 734 O THR A 53 -7.152 -5.405 -1.336 1.00 0.00 O ATOM 735 CB THR A 53 -4.079 -5.682 -2.388 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.108 -5.427 -3.410 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.690 -7.060 -2.595 1.00 0.00 C ATOM 0 H THR A 53 -3.582 -3.235 -2.613 1.00 0.00 H new ATOM 0 HA THR A 53 -5.743 -4.680 -3.332 1.00 0.00 H new ATOM 0 HB THR A 53 -3.594 -5.660 -1.412 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.446 -4.785 -3.079 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.903 -7.814 -2.575 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.407 -7.263 -1.800 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.198 -7.092 -3.559 1.00 0.00 H new ATOM 745 N ALA A 54 -5.688 -4.261 -0.066 1.00 0.00 N ATOM 746 CA ALA A 54 -6.484 -4.377 1.149 1.00 0.00 C ATOM 747 C ALA A 54 -7.819 -3.654 1.003 1.00 0.00 C ATOM 748 O ALA A 54 -8.851 -4.137 1.467 1.00 0.00 O ATOM 749 CB ALA A 54 -5.712 -3.827 2.340 1.00 0.00 C ATOM 0 H ALA A 54 -4.813 -3.749 0.050 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.690 -5.434 1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.318 -3.920 3.241 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.787 -4.390 2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.477 -2.777 2.168 1.00 0.00 H new ATOM 755 N ALA A 55 -7.790 -2.494 0.355 1.00 0.00 N ATOM 756 CA ALA A 55 -8.999 -1.706 0.147 1.00 0.00 C ATOM 757 C ALA A 55 -9.866 -2.310 -0.953 1.00 0.00 C ATOM 758 O ALA A 55 -11.084 -2.405 -0.813 1.00 0.00 O ATOM 759 CB ALA A 55 -8.638 -0.267 -0.194 1.00 0.00 C ATOM 0 H ALA A 55 -6.943 -2.079 -0.035 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.574 -1.716 1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.550 0.310 -0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.066 0.168 0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -8.040 -0.248 -1.105 1.00 0.00 H new ATOM 765 N MET A 56 -9.228 -2.717 -2.046 1.00 0.00 N ATOM 766 CA MET A 56 -9.943 -3.312 -3.169 1.00 0.00 C ATOM 767 C MET A 56 -10.644 -4.599 -2.746 1.00 0.00 C ATOM 768 O MET A 56 -11.744 -4.900 -3.211 1.00 0.00 O ATOM 769 CB MET A 56 -8.977 -3.599 -4.321 1.00 0.00 C ATOM 770 CG MET A 56 -8.174 -2.385 -4.757 1.00 0.00 C ATOM 771 SD MET A 56 -6.778 -2.818 -5.813 1.00 0.00 S ATOM 772 CE MET A 56 -7.572 -3.906 -6.994 1.00 0.00 C ATOM 0 H MET A 56 -8.219 -2.646 -2.178 1.00 0.00 H new ATOM 0 HA MET A 56 -10.698 -2.601 -3.505 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.290 -4.390 -4.020 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.543 -3.976 -5.173 1.00 0.00 H new ATOM 0 HG2 MET A 56 -8.827 -1.694 -5.290 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.808 -1.860 -3.874 1.00 0.00 H new ATOM 0 HE1 MET A 56 -6.997 -3.919 -7.920 1.00 0.00 H new ATOM 0 HE2 MET A 56 -7.622 -4.914 -6.583 1.00 0.00 H new ATOM 0 HE3 MET A 56 -8.581 -3.547 -7.198 1.00 0.00 H new ATOM 782 N LYS A 57 -10.002 -5.355 -1.863 1.00 0.00 N ATOM 783 CA LYS A 57 -10.564 -6.609 -1.376 1.00 0.00 C ATOM 784 C LYS A 57 -11.861 -6.363 -0.611 1.00 0.00 C ATOM 785 O LYS A 57 -12.846 -7.079 -0.793 1.00 0.00 O ATOM 786 CB LYS A 57 -9.557 -7.329 -0.476 1.00 0.00 C ATOM 787 CG LYS A 57 -8.536 -8.152 -1.242 1.00 0.00 C ATOM 788 CD LYS A 57 -8.085 -9.364 -0.444 1.00 0.00 C ATOM 789 CE LYS A 57 -6.649 -9.743 -0.771 1.00 0.00 C ATOM 790 NZ LYS A 57 -5.676 -9.052 0.121 1.00 0.00 N ATOM 0 H LYS A 57 -9.091 -5.121 -1.469 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.785 -7.238 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.034 -6.591 0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.097 -7.982 0.209 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -8.967 -8.478 -2.189 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.673 -7.531 -1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.173 -9.153 0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.743 -10.207 -0.657 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.527 -10.822 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.434 -9.489 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.712 -9.186 -0.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.896 -8.036 0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.740 -9.451 1.079 1.00 0.00 H new ATOM 804 N ARG A 58 -11.854 -5.347 0.245 1.00 0.00 N ATOM 805 CA ARG A 58 -13.029 -5.007 1.037 1.00 0.00 C ATOM 806 C ARG A 58 -14.190 -4.591 0.138 1.00 0.00 C ATOM 807 O ARG A 58 -15.334 -4.985 0.362 1.00 0.00 O ATOM 808 CB ARG A 58 -12.701 -3.880 2.018 1.00 0.00 C ATOM 809 CG ARG A 58 -11.724 -4.287 3.109 1.00 0.00 C ATOM 810 CD ARG A 58 -11.687 -3.264 4.234 1.00 0.00 C ATOM 811 NE ARG A 58 -12.825 -3.405 5.139 1.00 0.00 N ATOM 812 CZ ARG A 58 -12.952 -2.721 6.271 1.00 0.00 C ATOM 813 NH1 ARG A 58 -12.018 -1.854 6.634 1.00 0.00 N ATOM 814 NH2 ARG A 58 -14.017 -2.905 7.042 1.00 0.00 N ATOM 0 H ARG A 58 -11.047 -4.745 0.408 1.00 0.00 H new ATOM 0 HA ARG A 58 -13.326 -5.893 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.285 -3.038 1.465 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.625 -3.532 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.009 -5.260 3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.727 -4.397 2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.760 -3.377 4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.683 -2.260 3.811 1.00 0.00 H new ATOM 0 HE ARG A 58 -13.562 -4.064 4.888 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.199 -1.710 6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.118 -1.330 7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -14.738 -3.572 6.765 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -14.114 -2.380 7.911 1.00 0.00 H new ATOM 828 N ARG A 59 -13.886 -3.792 -0.880 1.00 0.00 N ATOM 829 CA ARG A 59 -14.903 -3.321 -1.812 1.00 0.00 C ATOM 830 C ARG A 59 -15.087 -4.309 -2.960 1.00 0.00 C ATOM 831 O ARG A 59 -15.505 -3.934 -4.055 1.00 0.00 O ATOM 832 CB ARG A 59 -14.522 -1.946 -2.364 1.00 0.00 C ATOM 833 CG ARG A 59 -13.378 -1.987 -3.364 1.00 0.00 C ATOM 834 CD ARG A 59 -12.617 -0.671 -3.393 1.00 0.00 C ATOM 835 NE ARG A 59 -13.328 0.356 -4.149 1.00 0.00 N ATOM 836 CZ ARG A 59 -12.732 1.410 -4.696 1.00 0.00 C ATOM 837 NH1 ARG A 59 -11.422 1.574 -4.572 1.00 0.00 N ATOM 838 NH2 ARG A 59 -13.447 2.303 -5.369 1.00 0.00 N ATOM 0 H ARG A 59 -12.943 -3.457 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.846 -3.239 -1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -15.395 -1.501 -2.841 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -14.245 -1.295 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -12.696 -2.797 -3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -13.769 -2.204 -4.358 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -12.455 -0.323 -2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -11.633 -0.831 -3.835 1.00 0.00 H new ATOM 0 HE ARG A 59 -14.337 0.259 -4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -10.869 0.890 -4.056 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -10.967 2.384 -4.993 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -14.455 2.180 -5.467 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -12.989 3.112 -5.789 1.00 0.00 H new ATOM 852 N GLY A 60 -14.771 -5.575 -2.702 1.00 0.00 N ATOM 853 CA GLY A 60 -14.907 -6.597 -3.724 1.00 0.00 C ATOM 854 C GLY A 60 -16.351 -6.999 -3.952 1.00 0.00 C ATOM 855 O GLY A 60 -16.671 -8.186 -4.003 1.00 0.00 O ATOM 0 H GLY A 60 -14.423 -5.911 -1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -14.483 -6.231 -4.659 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.330 -7.475 -3.435 1.00 0.00 H new ATOM 859 N SER A 61 -17.225 -6.007 -4.088 1.00 0.00 N ATOM 860 CA SER A 61 -18.644 -6.264 -4.307 1.00 0.00 C ATOM 861 C SER A 61 -18.878 -6.892 -5.677 1.00 0.00 C ATOM 862 O SER A 61 -18.920 -6.197 -6.692 1.00 0.00 O ATOM 863 CB SER A 61 -19.443 -4.965 -4.186 1.00 0.00 C ATOM 864 OG SER A 61 -19.423 -4.475 -2.857 1.00 0.00 O ATOM 0 H SER A 61 -16.976 -5.019 -4.050 1.00 0.00 H new ATOM 0 HA SER A 61 -18.983 -6.964 -3.544 1.00 0.00 H new ATOM 0 HB2 SER A 61 -19.028 -4.215 -4.859 1.00 0.00 H new ATOM 0 HB3 SER A 61 -20.473 -5.138 -4.498 1.00 0.00 H new ATOM 0 HG SER A 61 -19.939 -3.643 -2.807 1.00 0.00 H new ATOM 870 N ARG A 62 -19.028 -8.212 -5.698 1.00 0.00 N ATOM 871 CA ARG A 62 -19.256 -8.936 -6.943 1.00 0.00 C ATOM 872 C ARG A 62 -20.431 -9.900 -6.804 1.00 0.00 C ATOM 873 O ARG A 62 -21.137 -10.179 -7.774 1.00 0.00 O ATOM 874 CB ARG A 62 -17.997 -9.704 -7.349 1.00 0.00 C ATOM 875 CG ARG A 62 -17.930 -11.110 -6.775 1.00 0.00 C ATOM 876 CD ARG A 62 -17.467 -11.099 -5.327 1.00 0.00 C ATOM 877 NE ARG A 62 -17.849 -12.320 -4.621 1.00 0.00 N ATOM 878 CZ ARG A 62 -17.864 -12.429 -3.297 1.00 0.00 C ATOM 879 NH1 ARG A 62 -17.522 -11.396 -2.540 1.00 0.00 N ATOM 880 NH2 ARG A 62 -18.224 -13.572 -2.729 1.00 0.00 N ATOM 0 H ARG A 62 -18.996 -8.802 -4.867 1.00 0.00 H new ATOM 0 HA ARG A 62 -19.495 -8.209 -7.719 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -17.952 -9.762 -8.437 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -17.120 -9.145 -7.023 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -18.912 -11.578 -6.840 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -17.248 -11.716 -7.372 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -16.384 -10.985 -5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -17.894 -10.236 -4.816 1.00 0.00 H new ATOM 0 HE ARG A 62 -18.119 -13.133 -5.175 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -17.247 -10.515 -2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -17.534 -11.482 -1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -18.490 -14.368 -3.309 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -18.235 -13.655 -1.712 1.00 0.00 H new ATOM 894 N HIS A 63 -20.633 -10.407 -5.592 1.00 0.00 N ATOM 895 CA HIS A 63 -21.722 -11.341 -5.326 1.00 0.00 C ATOM 896 C HIS A 63 -23.073 -10.634 -5.395 1.00 0.00 C ATOM 897 O HIS A 63 -24.025 -11.147 -5.983 1.00 0.00 O ATOM 898 CB HIS A 63 -21.543 -11.989 -3.953 1.00 0.00 C ATOM 899 CG HIS A 63 -22.509 -13.101 -3.685 1.00 0.00 C ATOM 900 ND1 HIS A 63 -23.877 -12.931 -3.707 1.00 0.00 N ATOM 901 CD2 HIS A 63 -22.298 -14.405 -3.389 1.00 0.00 C ATOM 902 CE1 HIS A 63 -24.466 -14.082 -3.434 1.00 0.00 C ATOM 903 NE2 HIS A 63 -23.530 -14.993 -3.238 1.00 0.00 N ATOM 0 H HIS A 63 -20.058 -10.187 -4.779 1.00 0.00 H new ATOM 0 HA HIS A 63 -21.697 -12.117 -6.092 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -20.527 -12.374 -3.872 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -21.657 -11.226 -3.183 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -21.339 -14.892 -3.290 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -25.532 -14.249 -3.380 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -23.695 -15.974 -3.011 1.00 0.00 H new ATOM 912 N LYS A 64 -23.149 -9.453 -4.790 1.00 0.00 N ATOM 913 CA LYS A 64 -24.382 -8.675 -4.783 1.00 0.00 C ATOM 914 C LYS A 64 -24.395 -7.667 -5.928 1.00 0.00 C ATOM 915 O LYS A 64 -25.388 -7.541 -6.644 1.00 0.00 O ATOM 916 CB LYS A 64 -24.541 -7.947 -3.446 1.00 0.00 C ATOM 917 CG LYS A 64 -25.154 -8.807 -2.355 1.00 0.00 C ATOM 918 CD LYS A 64 -24.103 -9.651 -1.654 1.00 0.00 C ATOM 919 CE LYS A 64 -23.546 -8.943 -0.428 1.00 0.00 C ATOM 920 NZ LYS A 64 -22.347 -8.125 -0.759 1.00 0.00 N ATOM 0 H LYS A 64 -22.371 -9.014 -4.298 1.00 0.00 H new ATOM 0 HA LYS A 64 -25.218 -9.362 -4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -23.564 -7.596 -3.114 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -25.163 -7.064 -3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -25.655 -8.170 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -25.915 -9.457 -2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -24.539 -10.605 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -23.292 -9.873 -2.347 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -24.316 -8.302 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -23.284 -9.681 0.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -21.804 -7.939 0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -21.751 -8.641 -1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -22.648 -7.223 -1.180 1.00 0.00 H new ATOM 934 N SER A 65 -23.287 -6.953 -6.095 1.00 0.00 N ATOM 935 CA SER A 65 -23.173 -5.954 -7.152 1.00 0.00 C ATOM 936 C SER A 65 -22.571 -6.565 -8.413 1.00 0.00 C ATOM 937 O SER A 65 -21.690 -7.421 -8.343 1.00 0.00 O ATOM 938 CB SER A 65 -22.315 -4.778 -6.681 1.00 0.00 C ATOM 939 OG SER A 65 -22.981 -4.030 -5.679 1.00 0.00 O ATOM 0 H SER A 65 -22.455 -7.047 -5.512 1.00 0.00 H new ATOM 0 HA SER A 65 -24.174 -5.592 -7.387 1.00 0.00 H new ATOM 0 HB2 SER A 65 -21.366 -5.149 -6.292 1.00 0.00 H new ATOM 0 HB3 SER A 65 -22.082 -4.132 -7.527 1.00 0.00 H new ATOM 0 HG SER A 65 -22.411 -3.285 -5.394 1.00 0.00 H new ATOM 945 N GLY A 66 -23.054 -6.117 -9.568 1.00 0.00 N ATOM 946 CA GLY A 66 -22.552 -6.630 -10.830 1.00 0.00 C ATOM 947 C GLY A 66 -22.352 -5.537 -11.862 1.00 0.00 C ATOM 948 O GLY A 66 -23.147 -5.375 -12.787 1.00 0.00 O ATOM 0 H GLY A 66 -23.783 -5.409 -9.653 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -21.605 -7.142 -10.660 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -23.249 -7.371 -11.221 1.00 0.00 H new ATOM 952 N PRO A 67 -21.268 -4.763 -11.706 1.00 0.00 N ATOM 953 CA PRO A 67 -20.941 -3.666 -12.621 1.00 0.00 C ATOM 954 C PRO A 67 -20.508 -4.166 -13.995 1.00 0.00 C ATOM 955 O PRO A 67 -20.336 -3.380 -14.927 1.00 0.00 O ATOM 956 CB PRO A 67 -19.781 -2.954 -11.921 1.00 0.00 C ATOM 957 CG PRO A 67 -19.155 -4.000 -11.065 1.00 0.00 C ATOM 958 CD PRO A 67 -20.277 -4.900 -10.625 1.00 0.00 C ATOM 0 HA PRO A 67 -21.801 -3.024 -12.811 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -19.068 -2.555 -12.643 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -20.135 -2.114 -11.324 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -18.401 -4.559 -11.620 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -18.653 -3.553 -10.207 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -19.944 -5.932 -10.513 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -20.686 -4.591 -9.663 1.00 0.00 H new ATOM 966 N SER A 68 -20.332 -5.478 -14.114 1.00 0.00 N ATOM 967 CA SER A 68 -19.916 -6.083 -15.374 1.00 0.00 C ATOM 968 C SER A 68 -20.706 -5.503 -16.542 1.00 0.00 C ATOM 969 O SER A 68 -21.871 -5.844 -16.748 1.00 0.00 O ATOM 970 CB SER A 68 -20.101 -7.601 -15.321 1.00 0.00 C ATOM 971 OG SER A 68 -21.417 -7.940 -14.917 1.00 0.00 O ATOM 0 H SER A 68 -20.471 -6.143 -13.353 1.00 0.00 H new ATOM 0 HA SER A 68 -18.860 -5.858 -15.525 1.00 0.00 H new ATOM 0 HB2 SER A 68 -19.896 -8.030 -16.302 1.00 0.00 H new ATOM 0 HB3 SER A 68 -19.381 -8.034 -14.627 1.00 0.00 H new ATOM 0 HG SER A 68 -22.064 -7.430 -15.448 1.00 0.00 H new ATOM 977 N SER A 69 -20.064 -4.624 -17.305 1.00 0.00 N ATOM 978 CA SER A 69 -20.707 -3.992 -18.451 1.00 0.00 C ATOM 979 C SER A 69 -21.180 -5.040 -19.454 1.00 0.00 C ATOM 980 O SER A 69 -20.766 -6.198 -19.401 1.00 0.00 O ATOM 981 CB SER A 69 -19.743 -3.018 -19.130 1.00 0.00 C ATOM 982 OG SER A 69 -19.304 -2.021 -18.224 1.00 0.00 O ATOM 0 H SER A 69 -19.099 -4.333 -17.150 1.00 0.00 H new ATOM 0 HA SER A 69 -21.576 -3.440 -18.091 1.00 0.00 H new ATOM 0 HB2 SER A 69 -18.884 -3.564 -19.519 1.00 0.00 H new ATOM 0 HB3 SER A 69 -20.235 -2.549 -19.982 1.00 0.00 H new ATOM 0 HG SER A 69 -18.688 -1.412 -18.681 1.00 0.00 H new ATOM 988 N GLY A 70 -22.050 -4.624 -20.369 1.00 0.00 N ATOM 989 CA GLY A 70 -22.566 -5.538 -21.372 1.00 0.00 C ATOM 990 C GLY A 70 -21.953 -5.305 -22.738 1.00 0.00 C ATOM 991 O GLY A 70 -22.439 -5.870 -23.717 1.00 0.00 O ATOM 0 H GLY A 70 -22.407 -3.671 -20.434 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -22.370 -6.564 -21.059 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -23.648 -5.426 -21.439 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 9.861 1.216 3.203 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.400 1.410 -4.035 1.00 0.00 ZN