USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 179:sc= -2.71! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.128 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.61 F(o=-3.6,f=-1.6) USER MOD Single : A 12 ASN :FLIP amide:sc= -2.95! F(o=-3.5,f=-2.9!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.852! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc=-0.00338 F(o=-1.8!,f=-0.0034) USER MOD Single : A 26 ASN : amide:sc= -4.79! C(o=-4.8!,f=-5.1!) USER MOD Single : A 27 LYS NZ :NH3+ 137:sc= -4.73! (180deg=-7.96!) USER MOD Single : A 37 ASN : amide:sc= -2.98 X(o=-3,f=-3.2!) USER MOD Single : A 38 GLN : amide:sc= -0.0772 X(o=-0.077,f=-0.41) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.507 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.033 6.901 -3.865 1.00 0.00 N ATOM 20 CA VAL A 2 -10.658 6.768 -3.324 1.00 0.00 C ATOM 21 C VAL A 2 -10.682 5.961 -2.028 1.00 0.00 C ATOM 22 O VAL A 2 -11.733 5.700 -1.477 1.00 0.00 O ATOM 23 CB VAL A 2 -10.119 8.171 -3.031 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.608 8.107 -2.738 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.368 9.072 -4.246 1.00 0.00 C ATOM 0 HA VAL A 2 -10.025 6.256 -4.048 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.631 8.578 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.235 9.110 -2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.432 7.468 -1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.087 7.697 -3.603 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.986 10.072 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.857 8.659 -5.116 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.438 9.126 -4.445 1.00 0.00 H new ATOM 35 N TYR A 3 -9.519 5.589 -1.570 1.00 0.00 N ATOM 36 CA TYR A 3 -9.432 4.807 -0.300 1.00 0.00 C ATOM 37 C TYR A 3 -8.768 5.657 0.783 1.00 0.00 C ATOM 38 O TYR A 3 -8.624 6.853 0.632 1.00 0.00 O ATOM 39 CB TYR A 3 -8.591 3.543 -0.549 1.00 0.00 C ATOM 40 CG TYR A 3 -9.510 2.380 -0.937 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.958 2.238 -2.235 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.899 1.450 0.009 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.778 1.183 -2.581 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.719 0.396 -0.339 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.164 0.256 -1.635 1.00 0.00 C ATOM 46 OH TYR A 3 -11.986 -0.796 -1.981 1.00 0.00 O ATOM 0 H TYR A 3 -8.625 5.791 -2.018 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.433 4.527 0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.866 3.727 -1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.025 3.289 0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.665 2.958 -2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.558 1.549 1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.120 1.082 -3.600 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.014 -0.324 0.410 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.156 -1.352 -1.192 1.00 0.00 H new ATOM 56 N THR A 4 -8.375 5.021 1.845 1.00 0.00 N ATOM 57 CA THR A 4 -7.696 5.762 2.932 1.00 0.00 C ATOM 58 C THR A 4 -6.201 5.591 2.764 1.00 0.00 C ATOM 59 O THR A 4 -5.762 4.912 1.869 1.00 0.00 O ATOM 60 CB THR A 4 -8.126 5.175 4.284 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.175 3.771 4.071 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.560 5.567 4.644 1.00 0.00 C ATOM 0 H THR A 4 -8.495 4.021 2.006 1.00 0.00 H new ATOM 0 HA THR A 4 -7.960 6.819 2.894 1.00 0.00 H new ATOM 0 HB THR A 4 -7.447 5.518 5.064 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.427 3.322 4.905 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.825 5.132 5.607 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.636 6.653 4.703 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.242 5.196 3.878 1.00 0.00 H new ATOM 70 N ASP A 5 -5.441 6.212 3.606 1.00 0.00 N ATOM 71 CA ASP A 5 -3.983 6.043 3.492 1.00 0.00 C ATOM 72 C ASP A 5 -3.531 4.835 4.306 1.00 0.00 C ATOM 73 O ASP A 5 -4.182 4.434 5.249 1.00 0.00 O ATOM 74 CB ASP A 5 -3.303 7.286 4.035 1.00 0.00 C ATOM 75 CG ASP A 5 -4.210 8.499 3.818 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.136 8.630 4.601 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.927 9.223 2.878 1.00 0.00 O ATOM 0 H ASP A 5 -5.762 6.821 4.358 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.718 5.890 2.446 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.090 7.163 5.097 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.347 7.439 3.534 1.00 0.00 H new ATOM 82 N CYS A 6 -2.426 4.288 3.923 1.00 0.00 N ATOM 83 CA CYS A 6 -1.880 3.145 4.663 1.00 0.00 C ATOM 84 C CYS A 6 -1.252 3.601 5.967 1.00 0.00 C ATOM 85 O CYS A 6 -1.031 4.779 6.172 1.00 0.00 O ATOM 86 CB CYS A 6 -0.770 2.554 3.816 1.00 0.00 C ATOM 87 SG CYS A 6 -0.728 2.979 2.065 1.00 0.00 S ATOM 0 H CYS A 6 -1.874 4.590 3.120 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.678 2.433 4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.181 2.853 4.256 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.831 1.469 3.895 1.00 0.00 H new ATOM 92 N THR A 7 -0.981 2.655 6.822 1.00 0.00 N ATOM 93 CA THR A 7 -0.319 3.002 8.115 1.00 0.00 C ATOM 94 C THR A 7 0.818 2.046 8.398 1.00 0.00 C ATOM 95 O THR A 7 1.470 2.118 9.421 1.00 0.00 O ATOM 96 CB THR A 7 -1.345 2.940 9.249 1.00 0.00 C ATOM 97 OG1 THR A 7 -2.051 1.728 9.037 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.395 4.041 9.105 1.00 0.00 C ATOM 0 H THR A 7 -1.186 1.665 6.686 1.00 0.00 H new ATOM 0 HA THR A 7 0.085 4.012 8.045 1.00 0.00 H new ATOM 0 HB THR A 7 -0.842 3.031 10.212 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.731 1.619 9.734 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.110 3.971 9.925 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.907 5.015 9.131 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.918 3.923 8.156 1.00 0.00 H new ATOM 106 N GLU A 8 1.024 1.176 7.482 1.00 0.00 N ATOM 107 CA GLU A 8 2.135 0.190 7.631 1.00 0.00 C ATOM 108 C GLU A 8 2.485 -0.453 6.296 1.00 0.00 C ATOM 109 O GLU A 8 1.902 -0.149 5.275 1.00 0.00 O ATOM 110 CB GLU A 8 1.744 -0.901 8.637 1.00 0.00 C ATOM 111 CG GLU A 8 0.226 -0.939 8.797 1.00 0.00 C ATOM 112 CD GLU A 8 -0.181 -2.273 9.426 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.665 -2.831 10.107 1.00 0.00 O ATOM 114 OE2 GLU A 8 -1.315 -2.659 9.193 1.00 0.00 O ATOM 0 H GLU A 8 0.477 1.090 6.625 1.00 0.00 H new ATOM 0 HA GLU A 8 3.010 0.728 7.996 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.107 -1.870 8.295 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.215 -0.706 9.600 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.106 -0.111 9.424 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.257 -0.818 7.827 1.00 0.00 H new ATOM 121 N SER A 9 3.429 -1.346 6.346 1.00 0.00 N ATOM 122 CA SER A 9 3.892 -2.016 5.124 1.00 0.00 C ATOM 123 C SER A 9 2.965 -3.173 4.764 1.00 0.00 C ATOM 124 O SER A 9 2.245 -3.687 5.597 1.00 0.00 O ATOM 125 CB SER A 9 5.282 -2.544 5.416 1.00 0.00 C ATOM 126 OG SER A 9 5.649 -1.895 6.626 1.00 0.00 O ATOM 0 H SER A 9 3.902 -1.639 7.201 1.00 0.00 H new ATOM 0 HA SER A 9 3.898 -1.323 4.283 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.282 -3.628 5.529 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.976 -2.308 4.610 1.00 0.00 H new ATOM 0 HG SER A 9 6.547 -2.184 6.893 1.00 0.00 H new ATOM 132 N GLY A 10 3.007 -3.550 3.528 1.00 0.00 N ATOM 133 CA GLY A 10 2.139 -4.677 3.063 1.00 0.00 C ATOM 134 C GLY A 10 0.705 -4.220 2.727 1.00 0.00 C ATOM 135 O GLY A 10 -0.018 -4.921 2.046 1.00 0.00 O ATOM 0 H GLY A 10 3.601 -3.134 2.811 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.586 -5.136 2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.100 -5.444 3.836 1.00 0.00 H new ATOM 139 N GLN A 11 0.318 -3.073 3.206 1.00 0.00 N ATOM 140 CA GLN A 11 -1.071 -2.589 2.905 1.00 0.00 C ATOM 141 C GLN A 11 -1.324 -2.609 1.388 1.00 0.00 C ATOM 142 O GLN A 11 -0.407 -2.817 0.618 1.00 0.00 O ATOM 143 CB GLN A 11 -1.206 -1.165 3.425 1.00 0.00 C ATOM 144 CG GLN A 11 -1.909 -1.189 4.784 1.00 0.00 C ATOM 145 CD GLN A 11 -1.178 -2.153 5.718 1.00 0.00 C ATOM 146 OE1 GLN A 11 0.122 -2.086 5.805 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -1.781 -2.974 6.379 1.00 0.00 N flip ATOM 0 H GLN A 11 0.886 -2.453 3.784 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.800 -3.240 3.387 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.222 -0.705 3.519 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.775 -0.560 2.719 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.924 -0.188 5.216 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.947 -1.499 4.663 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.797 -3.032 6.316 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.271 -3.605 6.997 1.00 0.00 H new ATOM 156 N ASN A 12 -2.568 -2.397 0.976 1.00 0.00 N ATOM 157 CA ASN A 12 -2.845 -2.432 -0.497 1.00 0.00 C ATOM 158 C ASN A 12 -3.902 -1.433 -0.937 1.00 0.00 C ATOM 159 O ASN A 12 -3.619 -0.537 -1.703 1.00 0.00 O ATOM 160 CB ASN A 12 -3.313 -3.835 -0.870 1.00 0.00 C ATOM 161 CG ASN A 12 -2.110 -4.690 -1.285 1.00 0.00 C ATOM 162 OD1 ASN A 12 -2.095 -5.955 -0.963 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 -1.180 -4.218 -1.910 1.00 0.00 N flip ATOM 0 H ASN A 12 -3.370 -2.209 1.578 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.919 -2.161 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.823 -4.295 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.033 -3.783 -1.687 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.186 -3.230 -2.165 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.394 -4.810 -2.180 1.00 0.00 H new ATOM 170 N LEU A 13 -5.086 -1.602 -0.462 1.00 0.00 N ATOM 171 CA LEU A 13 -6.171 -0.689 -0.894 1.00 0.00 C ATOM 172 C LEU A 13 -6.032 0.645 -0.187 1.00 0.00 C ATOM 173 O LEU A 13 -6.996 1.219 0.266 1.00 0.00 O ATOM 174 CB LEU A 13 -7.526 -1.307 -0.526 1.00 0.00 C ATOM 175 CG LEU A 13 -7.866 -2.431 -1.522 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.109 -3.196 -1.036 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.159 -1.841 -2.911 1.00 0.00 C ATOM 0 H LEU A 13 -5.357 -2.326 0.203 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.107 -0.539 -1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.493 -1.704 0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.303 -0.543 -0.545 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.013 -3.107 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.347 -3.991 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.909 -3.630 -0.056 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.953 -2.510 -0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.398 -2.646 -3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.005 -1.156 -2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.282 -1.301 -3.269 1.00 0.00 H new ATOM 189 N CYS A 14 -4.818 1.092 -0.098 1.00 0.00 N ATOM 190 CA CYS A 14 -4.551 2.404 0.523 1.00 0.00 C ATOM 191 C CYS A 14 -3.848 3.273 -0.470 1.00 0.00 C ATOM 192 O CYS A 14 -3.918 3.040 -1.647 1.00 0.00 O ATOM 193 CB CYS A 14 -3.587 2.216 1.668 1.00 0.00 C ATOM 194 SG CYS A 14 -1.944 1.627 1.229 1.00 0.00 S ATOM 0 H CYS A 14 -3.992 0.597 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.493 2.843 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.483 3.168 2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.027 1.512 2.375 1.00 0.00 H new ATOM 199 N LEU A 15 -3.159 4.252 0.040 1.00 0.00 N ATOM 200 CA LEU A 15 -2.344 5.115 -0.840 1.00 0.00 C ATOM 201 C LEU A 15 -0.899 4.814 -0.601 1.00 0.00 C ATOM 202 O LEU A 15 -0.331 5.166 0.414 1.00 0.00 O ATOM 203 CB LEU A 15 -2.645 6.559 -0.559 1.00 0.00 C ATOM 204 CG LEU A 15 -4.147 6.715 -0.597 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.504 8.163 -0.371 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.686 6.255 -1.952 1.00 0.00 C ATOM 0 H LEU A 15 -3.128 4.489 1.032 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.582 4.919 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.252 6.852 0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.172 7.203 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.593 6.103 0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.587 8.279 -0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.129 8.483 0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.054 8.775 -1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.770 6.371 -1.971 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.243 6.859 -2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.430 5.207 -2.109 1.00 0.00 H new ATOM 218 N CYS A 16 -0.337 4.163 -1.546 1.00 0.00 N ATOM 219 CA CYS A 16 1.058 3.702 -1.383 1.00 0.00 C ATOM 220 C CYS A 16 2.044 4.681 -2.025 1.00 0.00 C ATOM 221 O CYS A 16 2.720 5.416 -1.334 1.00 0.00 O ATOM 222 CB CYS A 16 1.146 2.324 -2.031 1.00 0.00 C ATOM 223 SG CYS A 16 0.326 0.959 -1.143 1.00 0.00 S ATOM 0 H CYS A 16 -0.777 3.923 -2.434 1.00 0.00 H new ATOM 0 HA CYS A 16 1.325 3.649 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.717 2.388 -3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.199 2.070 -2.152 1.00 0.00 H new ATOM 228 N GLU A 17 2.112 4.682 -3.322 1.00 0.00 N ATOM 229 CA GLU A 17 3.049 5.630 -3.986 1.00 0.00 C ATOM 230 C GLU A 17 2.382 6.996 -4.156 1.00 0.00 C ATOM 231 O GLU A 17 1.407 7.131 -4.871 1.00 0.00 O ATOM 232 CB GLU A 17 3.434 5.079 -5.360 1.00 0.00 C ATOM 233 CG GLU A 17 4.614 4.115 -5.201 1.00 0.00 C ATOM 234 CD GLU A 17 4.746 3.250 -6.458 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.708 2.831 -6.940 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.882 3.057 -6.863 1.00 0.00 O ATOM 0 H GLU A 17 1.572 4.081 -3.944 1.00 0.00 H new ATOM 0 HA GLU A 17 3.940 5.744 -3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.585 4.564 -5.810 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.703 5.895 -6.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.534 4.675 -5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.464 3.482 -4.326 1.00 0.00 H new ATOM 243 N GLY A 18 2.922 7.984 -3.494 1.00 0.00 N ATOM 244 CA GLY A 18 2.328 9.345 -3.602 1.00 0.00 C ATOM 245 C GLY A 18 0.933 9.371 -2.973 1.00 0.00 C ATOM 246 O GLY A 18 0.795 9.321 -1.766 1.00 0.00 O ATOM 0 H GLY A 18 3.740 7.908 -2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.972 10.070 -3.104 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.267 9.640 -4.650 1.00 0.00 H new ATOM 250 N SER A 19 -0.069 9.452 -3.809 1.00 0.00 N ATOM 251 CA SER A 19 -1.461 9.488 -3.298 1.00 0.00 C ATOM 252 C SER A 19 -2.330 8.555 -4.094 1.00 0.00 C ATOM 253 O SER A 19 -3.528 8.473 -3.912 1.00 0.00 O ATOM 254 CB SER A 19 -1.969 10.888 -3.454 1.00 0.00 C ATOM 255 OG SER A 19 -3.119 10.762 -4.274 1.00 0.00 O ATOM 0 H SER A 19 0.022 9.495 -4.824 1.00 0.00 H new ATOM 0 HA SER A 19 -1.484 9.178 -2.253 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.217 11.330 -2.489 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.221 11.532 -3.916 1.00 0.00 H new ATOM 0 HG SER A 19 -3.767 10.168 -3.840 1.00 0.00 H new ATOM 261 N ASN A 20 -1.692 7.881 -4.947 1.00 0.00 N ATOM 262 CA ASN A 20 -2.408 6.908 -5.824 1.00 0.00 C ATOM 263 C ASN A 20 -2.694 5.606 -5.065 1.00 0.00 C ATOM 264 O ASN A 20 -1.979 5.242 -4.139 1.00 0.00 O ATOM 265 CB ASN A 20 -1.545 6.610 -7.047 1.00 0.00 C ATOM 266 CG ASN A 20 -2.054 7.430 -8.234 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.860 6.971 -9.020 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.614 8.647 -8.400 1.00 0.00 N ATOM 0 H ASN A 20 -0.685 7.942 -5.100 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.358 7.342 -6.135 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.503 6.855 -6.840 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.581 5.546 -7.282 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.946 9.207 -9.185 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.938 9.039 -7.745 1.00 0.00 H new ATOM 275 N VAL A 21 -3.737 4.925 -5.473 1.00 0.00 N ATOM 276 CA VAL A 21 -4.108 3.685 -4.766 1.00 0.00 C ATOM 277 C VAL A 21 -3.354 2.479 -5.294 1.00 0.00 C ATOM 278 O VAL A 21 -3.110 2.360 -6.479 1.00 0.00 O ATOM 279 CB VAL A 21 -5.619 3.407 -4.944 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.893 1.889 -4.921 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.404 4.023 -3.798 1.00 0.00 C ATOM 0 H VAL A 21 -4.335 5.180 -6.259 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.854 3.834 -3.717 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.924 3.837 -5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.961 1.710 -5.047 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.346 1.408 -5.732 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.566 1.475 -3.967 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.466 3.821 -3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.070 3.591 -2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.239 5.100 -3.782 1.00 0.00 H new ATOM 291 N CYS A 22 -3.000 1.613 -4.389 1.00 0.00 N ATOM 292 CA CYS A 22 -2.466 0.271 -4.823 1.00 0.00 C ATOM 293 C CYS A 22 -3.572 -0.755 -4.717 1.00 0.00 C ATOM 294 O CYS A 22 -4.444 -0.653 -3.883 1.00 0.00 O ATOM 295 CB CYS A 22 -1.207 -0.129 -4.068 1.00 0.00 C ATOM 296 SG CYS A 22 0.236 -0.599 -5.094 1.00 0.00 S ATOM 0 H CYS A 22 -3.051 1.761 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.151 0.334 -5.865 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.915 0.701 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.451 -0.967 -3.415 1.00 0.00 H new ATOM 301 N GLY A 23 -3.496 -1.739 -5.562 1.00 0.00 N ATOM 302 CA GLY A 23 -4.615 -2.643 -5.710 1.00 0.00 C ATOM 303 C GLY A 23 -4.251 -4.000 -5.240 1.00 0.00 C ATOM 304 O GLY A 23 -3.440 -4.695 -5.821 1.00 0.00 O ATOM 0 H GLY A 23 -2.690 -1.941 -6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.468 -2.272 -5.142 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.922 -2.684 -6.755 1.00 0.00 H new ATOM 308 N GLN A 24 -4.853 -4.308 -4.186 1.00 0.00 N ATOM 309 CA GLN A 24 -4.705 -5.670 -3.582 1.00 0.00 C ATOM 310 C GLN A 24 -4.514 -6.704 -4.677 1.00 0.00 C ATOM 311 O GLN A 24 -5.363 -6.930 -5.515 1.00 0.00 O ATOM 312 CB GLN A 24 -5.969 -6.008 -2.791 1.00 0.00 C ATOM 313 CG GLN A 24 -5.723 -7.267 -1.958 1.00 0.00 C ATOM 314 CD GLN A 24 -6.945 -8.184 -2.050 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.739 -8.285 -1.019 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -7.188 -8.815 -3.061 1.00 0.00 N flip ATOM 0 H GLN A 24 -5.470 -3.679 -3.673 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.837 -5.678 -2.923 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.239 -5.175 -2.141 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.806 -6.166 -3.471 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.836 -7.788 -2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.534 -6.998 -0.919 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.571 -8.740 -3.870 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.009 -9.419 -3.100 1.00 0.00 H new ATOM 325 N GLY A 25 -3.379 -7.298 -4.610 1.00 0.00 N ATOM 326 CA GLY A 25 -2.930 -8.248 -5.642 1.00 0.00 C ATOM 327 C GLY A 25 -1.432 -8.064 -5.718 1.00 0.00 C ATOM 328 O GLY A 25 -0.687 -8.946 -6.094 1.00 0.00 O ATOM 0 H GLY A 25 -2.712 -7.160 -3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.189 -9.273 -5.375 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.402 -8.040 -6.602 1.00 0.00 H new ATOM 332 N ASN A 26 -1.038 -6.874 -5.337 1.00 0.00 N ATOM 333 CA ASN A 26 0.364 -6.536 -5.237 1.00 0.00 C ATOM 334 C ASN A 26 0.689 -6.371 -3.743 1.00 0.00 C ATOM 335 O ASN A 26 -0.145 -6.662 -2.909 1.00 0.00 O ATOM 336 CB ASN A 26 0.555 -5.211 -5.953 1.00 0.00 C ATOM 337 CG ASN A 26 -0.770 -4.773 -6.590 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.416 -5.529 -7.293 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.205 -3.560 -6.378 1.00 0.00 N ATOM 0 H ASN A 26 -1.673 -6.116 -5.089 1.00 0.00 H new ATOM 0 HA ASN A 26 1.009 -7.297 -5.676 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.900 -4.453 -5.250 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.324 -5.308 -6.720 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.081 -3.251 -6.800 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.669 -2.921 -5.790 1.00 0.00 H new ATOM 346 N LYS A 27 1.872 -5.914 -3.418 1.00 0.00 N ATOM 347 CA LYS A 27 2.187 -5.710 -1.964 1.00 0.00 C ATOM 348 C LYS A 27 3.067 -4.484 -1.765 1.00 0.00 C ATOM 349 O LYS A 27 4.226 -4.491 -2.113 1.00 0.00 O ATOM 350 CB LYS A 27 2.924 -6.945 -1.436 1.00 0.00 C ATOM 351 CG LYS A 27 3.093 -6.818 0.084 1.00 0.00 C ATOM 352 CD LYS A 27 3.784 -8.075 0.628 1.00 0.00 C ATOM 353 CE LYS A 27 4.441 -7.753 1.982 1.00 0.00 C ATOM 354 NZ LYS A 27 5.875 -7.449 1.806 1.00 0.00 N ATOM 0 H LYS A 27 2.617 -5.678 -4.073 1.00 0.00 H new ATOM 0 HA LYS A 27 1.253 -5.560 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.364 -7.849 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.898 -7.035 -1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.683 -5.933 0.322 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.121 -6.690 0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.058 -8.880 0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.536 -8.425 -0.079 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.938 -6.903 2.443 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.324 -8.599 2.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.129 -6.626 2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.442 -8.270 2.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.065 -7.237 0.806 1.00 0.00 H new ATOM 368 N CYS A 28 2.514 -3.442 -1.211 1.00 0.00 N ATOM 369 CA CYS A 28 3.364 -2.260 -0.971 1.00 0.00 C ATOM 370 C CYS A 28 4.101 -2.411 0.314 1.00 0.00 C ATOM 371 O CYS A 28 3.652 -3.076 1.217 1.00 0.00 O ATOM 372 CB CYS A 28 2.552 -0.997 -0.850 1.00 0.00 C ATOM 373 SG CYS A 28 1.123 -0.740 -1.906 1.00 0.00 S ATOM 0 H CYS A 28 1.539 -3.363 -0.924 1.00 0.00 H new ATOM 0 HA CYS A 28 4.041 -2.190 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.208 -0.931 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.230 -0.159 -1.014 1.00 0.00 H new ATOM 378 N ILE A 29 5.221 -1.786 0.359 1.00 0.00 N ATOM 379 CA ILE A 29 6.031 -1.800 1.605 1.00 0.00 C ATOM 380 C ILE A 29 6.380 -0.364 2.000 1.00 0.00 C ATOM 381 O ILE A 29 6.837 0.407 1.179 1.00 0.00 O ATOM 382 CB ILE A 29 7.331 -2.558 1.356 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.143 -3.684 0.328 1.00 0.00 C ATOM 384 CG2 ILE A 29 7.846 -3.170 2.678 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.338 -4.811 0.956 1.00 0.00 C ATOM 0 H ILE A 29 5.624 -1.258 -0.415 1.00 0.00 H new ATOM 0 HA ILE A 29 5.460 -2.282 2.398 1.00 0.00 H new ATOM 0 HB ILE A 29 8.055 -1.845 0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.629 -3.303 -0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.113 -4.055 -0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.775 -3.710 2.492 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.027 -2.375 3.401 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.100 -3.858 3.075 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.203 -5.611 0.228 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.870 -5.197 1.826 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.363 -4.434 1.265 1.00 0.00 H new ATOM 397 N LEU A 30 6.158 -0.025 3.243 1.00 0.00 N ATOM 398 CA LEU A 30 6.518 1.361 3.680 1.00 0.00 C ATOM 399 C LEU A 30 8.014 1.459 3.932 1.00 0.00 C ATOM 400 O LEU A 30 8.603 0.577 4.528 1.00 0.00 O ATOM 401 CB LEU A 30 5.797 1.725 4.996 1.00 0.00 C ATOM 402 CG LEU A 30 4.287 1.969 4.789 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.728 2.599 6.063 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.017 2.937 3.625 1.00 0.00 C ATOM 0 H LEU A 30 5.754 -0.628 3.960 1.00 0.00 H new ATOM 0 HA LEU A 30 6.216 2.044 2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.937 0.921 5.719 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.252 2.619 5.422 1.00 0.00 H new ATOM 0 HG LEU A 30 3.815 1.013 4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.660 2.781 5.941 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.887 1.923 6.903 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.237 3.543 6.256 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.942 3.081 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.492 3.896 3.832 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.425 2.521 2.704 1.00 0.00 H new ATOM 490 N ASN A 37 7.566 4.840 0.702 1.00 0.00 N ATOM 491 CA ASN A 37 6.658 3.778 0.275 1.00 0.00 C ATOM 492 C ASN A 37 6.945 3.328 -1.145 1.00 0.00 C ATOM 493 O ASN A 37 7.480 4.064 -1.949 1.00 0.00 O ATOM 494 CB ASN A 37 5.253 4.324 0.331 1.00 0.00 C ATOM 495 CG ASN A 37 5.238 5.738 -0.242 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.016 6.080 -1.110 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.369 6.588 0.217 1.00 0.00 N ATOM 0 HA ASN A 37 6.789 2.919 0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.578 3.682 -0.236 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.895 4.333 1.360 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.342 7.539 -0.152 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.714 6.305 0.946 1.00 0.00 H new ATOM 504 N GLN A 38 6.578 2.116 -1.416 1.00 0.00 N ATOM 505 CA GLN A 38 6.737 1.589 -2.773 1.00 0.00 C ATOM 506 C GLN A 38 5.737 0.472 -2.988 1.00 0.00 C ATOM 507 O GLN A 38 5.376 -0.223 -2.056 1.00 0.00 O ATOM 508 CB GLN A 38 8.152 1.049 -2.970 1.00 0.00 C ATOM 509 CG GLN A 38 8.353 0.695 -4.452 1.00 0.00 C ATOM 510 CD GLN A 38 9.602 1.413 -4.970 1.00 0.00 C ATOM 511 OE1 GLN A 38 9.819 2.578 -4.698 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.449 0.757 -5.714 1.00 0.00 N ATOM 0 H GLN A 38 6.171 1.467 -0.743 1.00 0.00 H new ATOM 0 HA GLN A 38 6.564 2.390 -3.492 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.885 1.793 -2.658 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.308 0.167 -2.348 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.462 -0.383 -4.570 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.480 0.993 -5.032 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.273 -0.221 -5.946 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.287 1.222 -6.064 1.00 0.00 H new ATOM 521 N CYS A 39 5.314 0.316 -4.203 1.00 0.00 N ATOM 522 CA CYS A 39 4.291 -0.718 -4.496 1.00 0.00 C ATOM 523 C CYS A 39 4.898 -1.896 -5.253 1.00 0.00 C ATOM 524 O CYS A 39 4.980 -1.864 -6.466 1.00 0.00 O ATOM 525 CB CYS A 39 3.221 -0.081 -5.370 1.00 0.00 C ATOM 526 SG CYS A 39 1.761 0.612 -4.544 1.00 0.00 S ATOM 0 H CYS A 39 5.631 0.858 -5.007 1.00 0.00 H new ATOM 0 HA CYS A 39 3.878 -1.088 -3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.690 0.716 -5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.879 -0.832 -6.082 1.00 0.00 H new ATOM 531 N VAL A 40 5.317 -2.915 -4.531 1.00 0.00 N ATOM 532 CA VAL A 40 5.903 -4.110 -5.234 1.00 0.00 C ATOM 533 C VAL A 40 4.955 -5.279 -5.180 1.00 0.00 C ATOM 534 O VAL A 40 4.284 -5.508 -4.204 1.00 0.00 O ATOM 535 CB VAL A 40 7.230 -4.506 -4.608 1.00 0.00 C ATOM 536 CG1 VAL A 40 7.151 -4.348 -3.093 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.553 -5.965 -4.939 1.00 0.00 C ATOM 0 H VAL A 40 5.281 -2.973 -3.513 1.00 0.00 H new ATOM 0 HA VAL A 40 6.069 -3.834 -6.275 1.00 0.00 H new ATOM 0 HB VAL A 40 8.012 -3.861 -5.008 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.104 -4.633 -2.647 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.931 -3.309 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.361 -4.989 -2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.506 -6.239 -4.486 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.766 -6.610 -4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.617 -6.087 -6.020 1.00 0.00 H new ATOM 547 N THR A 41 4.946 -5.996 -6.233 1.00 0.00 N ATOM 548 CA THR A 41 4.033 -7.157 -6.329 1.00 0.00 C ATOM 549 C THR A 41 4.165 -8.064 -5.100 1.00 0.00 C ATOM 550 O THR A 41 5.166 -8.050 -4.417 1.00 0.00 O ATOM 551 CB THR A 41 4.364 -7.955 -7.591 1.00 0.00 C ATOM 552 OG1 THR A 41 3.465 -9.056 -7.574 1.00 0.00 O ATOM 553 CG2 THR A 41 5.755 -8.582 -7.508 1.00 0.00 C ATOM 0 H THR A 41 5.535 -5.837 -7.051 1.00 0.00 H new ATOM 0 HA THR A 41 3.008 -6.790 -6.375 1.00 0.00 H new ATOM 0 HB THR A 41 4.304 -7.305 -8.464 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.619 -9.617 -8.363 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.957 -9.142 -8.421 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.502 -7.797 -7.391 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.800 -9.256 -6.652 1.00 0.00 H new ATOM 561 N GLY A 42 3.145 -8.835 -4.850 1.00 0.00 N ATOM 562 CA GLY A 42 3.191 -9.759 -3.679 1.00 0.00 C ATOM 563 C GLY A 42 1.778 -10.062 -3.171 1.00 0.00 C ATOM 564 O GLY A 42 0.817 -9.976 -3.913 1.00 0.00 O ATOM 0 H GLY A 42 2.287 -8.867 -5.400 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.688 -10.687 -3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.782 -9.312 -2.880 1.00 0.00 H new ATOM 568 N GLU A 43 1.688 -10.411 -1.910 1.00 0.00 N ATOM 569 CA GLU A 43 0.351 -10.727 -1.313 1.00 0.00 C ATOM 570 C GLU A 43 0.084 -9.824 -0.105 1.00 0.00 C ATOM 571 O GLU A 43 0.030 -10.287 1.018 1.00 0.00 O ATOM 572 CB GLU A 43 0.346 -12.188 -0.855 1.00 0.00 C ATOM 573 CG GLU A 43 0.150 -13.096 -2.071 1.00 0.00 C ATOM 574 CD GLU A 43 -1.339 -13.161 -2.421 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.058 -12.334 -1.886 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.674 -14.036 -3.203 1.00 0.00 O ATOM 0 H GLU A 43 2.479 -10.491 -1.270 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.424 -10.560 -2.061 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.284 -12.428 -0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.452 -12.352 -0.131 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.718 -12.714 -2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.529 -14.095 -1.857 1.00 0.00 H new ATOM 583 N GLY A 44 -0.082 -8.555 -0.361 1.00 0.00 N ATOM 584 CA GLY A 44 -0.342 -7.609 0.762 1.00 0.00 C ATOM 585 C GLY A 44 -1.766 -7.773 1.280 1.00 0.00 C ATOM 586 O GLY A 44 -2.558 -8.496 0.706 1.00 0.00 O ATOM 0 H GLY A 44 -0.049 -8.135 -1.290 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.368 -7.790 1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.187 -6.584 0.425 1.00 0.00 H new ATOM 590 N THR A 45 -2.064 -7.088 2.356 1.00 0.00 N ATOM 591 CA THR A 45 -3.432 -7.190 2.941 1.00 0.00 C ATOM 592 C THR A 45 -4.223 -5.891 2.639 1.00 0.00 C ATOM 593 O THR A 45 -3.645 -4.823 2.604 1.00 0.00 O ATOM 594 CB THR A 45 -3.297 -7.378 4.462 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.412 -8.172 4.835 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.478 -6.057 5.222 1.00 0.00 C ATOM 0 H THR A 45 -1.423 -6.467 2.850 1.00 0.00 H new ATOM 0 HA THR A 45 -3.966 -8.036 2.508 1.00 0.00 H new ATOM 0 HB THR A 45 -2.317 -7.796 4.690 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.389 -8.335 5.801 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.375 -6.236 6.292 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.719 -5.344 4.898 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.468 -5.651 5.016 1.00 0.00 H new ATOM 604 N PRO A 46 -5.532 -6.000 2.422 1.00 0.00 N ATOM 605 CA PRO A 46 -6.360 -4.811 2.202 1.00 0.00 C ATOM 606 C PRO A 46 -6.351 -3.906 3.433 1.00 0.00 C ATOM 607 O PRO A 46 -6.558 -4.359 4.542 1.00 0.00 O ATOM 608 CB PRO A 46 -7.783 -5.351 1.966 1.00 0.00 C ATOM 609 CG PRO A 46 -7.736 -6.890 2.189 1.00 0.00 C ATOM 610 CD PRO A 46 -6.267 -7.280 2.369 1.00 0.00 C ATOM 0 HA PRO A 46 -5.992 -4.217 1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.490 -4.885 2.652 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.119 -5.119 0.956 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.318 -7.169 3.068 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.171 -7.415 1.339 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.121 -7.856 3.283 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.920 -7.900 1.542 1.00 0.00 H new ATOM 618 N GLU A 47 -6.109 -2.648 3.212 1.00 0.00 N ATOM 619 CA GLU A 47 -6.081 -1.697 4.351 1.00 0.00 C ATOM 620 C GLU A 47 -7.376 -1.836 5.205 1.00 0.00 C ATOM 621 O GLU A 47 -8.453 -1.569 4.711 1.00 0.00 O ATOM 622 CB GLU A 47 -6.011 -0.279 3.785 1.00 0.00 C ATOM 623 CG GLU A 47 -5.591 0.692 4.891 1.00 0.00 C ATOM 624 CD GLU A 47 -6.541 1.889 4.896 1.00 0.00 C ATOM 625 OE1 GLU A 47 -7.731 1.634 4.982 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.025 2.992 4.815 1.00 0.00 O ATOM 0 H GLU A 47 -5.930 -2.238 2.295 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.219 -1.909 4.983 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.298 -0.239 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.981 0.011 3.381 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.613 0.191 5.859 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.566 1.026 4.728 1.00 0.00 H new