USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 63 THR OG1 : rot 34:sc= 0.114 USER MOD Single : A 66 SER OG : rot 180:sc= -0.134 USER MOD Single : A 71 GLN : amide:sc= -0.0104 X(o=-0.01,f=-0.28) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 GLN :FLIP amide:sc= -7.53! C(o=-8.1!,f=-7.5!) USER MOD Single : A 82 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.106) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.926 -3.935 1.138 1.00 0.00 N ATOM 43 CA THR A 63 -5.320 -5.297 1.110 1.00 0.00 C ATOM 44 C THR A 63 -3.823 -5.162 0.829 1.00 0.00 C ATOM 45 O THR A 63 -3.418 -4.670 -0.204 1.00 0.00 O ATOM 46 CB THR A 63 -5.977 -6.128 0.002 1.00 0.00 C ATOM 47 OG1 THR A 63 -7.375 -6.207 0.237 1.00 0.00 O ATOM 48 CG2 THR A 63 -5.378 -7.535 -0.009 1.00 0.00 C ATOM 0 HA THR A 63 -5.475 -5.793 2.068 1.00 0.00 H new ATOM 0 HB THR A 63 -5.797 -5.653 -0.963 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.686 -5.372 0.645 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.847 -8.124 -0.797 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.305 -7.472 -0.192 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.555 -8.013 0.954 1.00 0.00 H new ATOM 56 N PHE A 64 -2.996 -5.586 1.747 1.00 0.00 N ATOM 57 CA PHE A 64 -1.527 -5.468 1.531 1.00 0.00 C ATOM 58 C PHE A 64 -0.966 -6.816 1.046 1.00 0.00 C ATOM 59 O PHE A 64 -1.285 -7.850 1.601 1.00 0.00 O ATOM 60 CB PHE A 64 -0.851 -5.095 2.855 1.00 0.00 C ATOM 61 CG PHE A 64 -1.502 -3.858 3.427 1.00 0.00 C ATOM 62 CD1 PHE A 64 -1.043 -2.591 3.049 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.564 -3.976 4.331 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.645 -1.442 3.574 1.00 0.00 C ATOM 65 CE2 PHE A 64 -3.167 -2.827 4.858 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.708 -1.560 4.480 1.00 0.00 C ATOM 0 H PHE A 64 -3.274 -6.007 2.633 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.332 -4.700 0.783 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.933 -5.921 3.562 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.212 -4.917 2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.223 -2.500 2.352 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.919 -4.954 4.622 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.291 -0.465 3.281 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.986 -2.919 5.556 1.00 0.00 H new ATOM 0 HZ PHE A 64 -3.173 -0.674 4.886 1.00 0.00 H new ATOM 76 N PRO A 65 -0.123 -6.820 0.035 1.00 0.00 N ATOM 77 CA PRO A 65 0.486 -8.080 -0.484 1.00 0.00 C ATOM 78 C PRO A 65 1.019 -8.978 0.636 1.00 0.00 C ATOM 79 O PRO A 65 1.342 -8.522 1.716 1.00 0.00 O ATOM 80 CB PRO A 65 1.655 -7.592 -1.336 1.00 0.00 C ATOM 81 CG PRO A 65 1.287 -6.219 -1.783 1.00 0.00 C ATOM 82 CD PRO A 65 0.332 -5.644 -0.735 1.00 0.00 C ATOM 0 HA PRO A 65 -0.247 -8.679 -1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.580 -7.581 -0.760 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.818 -8.250 -2.189 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.175 -5.594 -1.878 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.811 -6.248 -2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.835 -4.920 -0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.506 -5.127 -1.203 1.00 0.00 H new ATOM 90 N SER A 66 1.119 -10.250 0.377 1.00 0.00 N ATOM 91 CA SER A 66 1.635 -11.197 1.407 1.00 0.00 C ATOM 92 C SER A 66 3.096 -10.878 1.734 1.00 0.00 C ATOM 93 O SER A 66 3.700 -11.521 2.571 1.00 0.00 O ATOM 94 CB SER A 66 1.542 -12.625 0.867 1.00 0.00 C ATOM 95 OG SER A 66 2.822 -13.241 0.943 1.00 0.00 O ATOM 0 H SER A 66 0.863 -10.680 -0.512 1.00 0.00 H new ATOM 0 HA SER A 66 1.037 -11.099 2.313 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.815 -13.197 1.444 1.00 0.00 H new ATOM 0 HB3 SER A 66 1.192 -12.614 -0.165 1.00 0.00 H new ATOM 0 HG SER A 66 2.765 -14.157 0.599 1.00 0.00 H new ATOM 101 N ASP A 67 3.676 -9.905 1.078 1.00 0.00 N ATOM 102 CA ASP A 67 5.106 -9.568 1.356 1.00 0.00 C ATOM 103 C ASP A 67 5.244 -8.095 1.757 1.00 0.00 C ATOM 104 O ASP A 67 6.338 -7.565 1.795 1.00 0.00 O ATOM 105 CB ASP A 67 5.940 -9.831 0.099 1.00 0.00 C ATOM 106 CG ASP A 67 7.419 -9.578 0.404 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.911 -10.148 1.365 1.00 0.00 O ATOM 108 OD2 ASP A 67 8.033 -8.821 -0.328 1.00 0.00 O ATOM 0 H ASP A 67 3.224 -9.332 0.365 1.00 0.00 H new ATOM 0 HA ASP A 67 5.461 -10.190 2.178 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.798 -10.858 -0.236 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.609 -9.182 -0.712 1.00 0.00 H new ATOM 113 N ILE A 68 4.159 -7.426 2.054 1.00 0.00 N ATOM 114 CA ILE A 68 4.253 -5.985 2.447 1.00 0.00 C ATOM 115 C ILE A 68 3.736 -5.782 3.874 1.00 0.00 C ATOM 116 O ILE A 68 2.649 -6.194 4.226 1.00 0.00 O ATOM 117 CB ILE A 68 3.411 -5.133 1.493 1.00 0.00 C ATOM 118 CG1 ILE A 68 4.095 -5.030 0.119 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.230 -3.732 2.079 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.503 -4.435 0.250 1.00 0.00 C ATOM 0 H ILE A 68 3.215 -7.812 2.042 1.00 0.00 H new ATOM 0 HA ILE A 68 5.299 -5.683 2.396 1.00 0.00 H new ATOM 0 HB ILE A 68 2.438 -5.607 1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.155 -6.018 -0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.494 -4.409 -0.545 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.631 -3.128 1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.725 -3.803 3.042 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.206 -3.266 2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.965 -4.373 -0.735 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.437 -3.437 0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.108 -5.072 0.895 1.00 0.00 H new ATOM 132 N ASP A 69 4.517 -5.129 4.688 1.00 0.00 N ATOM 133 CA ASP A 69 4.091 -4.864 6.093 1.00 0.00 C ATOM 134 C ASP A 69 3.365 -3.506 6.139 1.00 0.00 C ATOM 135 O ASP A 69 3.798 -2.559 5.512 1.00 0.00 O ATOM 136 CB ASP A 69 5.326 -4.823 6.998 1.00 0.00 C ATOM 137 CG ASP A 69 4.893 -4.878 8.463 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.512 -3.845 8.988 1.00 0.00 O ATOM 139 OD2 ASP A 69 4.950 -5.955 9.036 1.00 0.00 O ATOM 0 H ASP A 69 5.437 -4.765 4.440 1.00 0.00 H new ATOM 0 HA ASP A 69 3.422 -5.652 6.439 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.983 -5.663 6.771 1.00 0.00 H new ATOM 0 HB3 ASP A 69 5.896 -3.913 6.811 1.00 0.00 H new ATOM 144 N PRO A 70 2.266 -3.403 6.856 1.00 0.00 N ATOM 145 CA PRO A 70 1.494 -2.127 6.942 1.00 0.00 C ATOM 146 C PRO A 70 2.287 -1.002 7.614 1.00 0.00 C ATOM 147 O PRO A 70 2.196 0.146 7.231 1.00 0.00 O ATOM 148 CB PRO A 70 0.259 -2.477 7.777 1.00 0.00 C ATOM 149 CG PRO A 70 0.581 -3.752 8.484 1.00 0.00 C ATOM 150 CD PRO A 70 1.644 -4.471 7.656 1.00 0.00 C ATOM 0 HA PRO A 70 1.249 -1.753 5.948 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.033 -1.683 8.489 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.619 -2.595 7.142 1.00 0.00 H new ATOM 0 HG2 PRO A 70 0.948 -3.552 9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.310 -4.371 8.587 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.375 -4.968 8.293 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.202 -5.238 7.020 1.00 0.00 H new ATOM 158 N GLN A 71 3.072 -1.322 8.605 1.00 0.00 N ATOM 159 CA GLN A 71 3.873 -0.266 9.288 1.00 0.00 C ATOM 160 C GLN A 71 5.037 0.149 8.385 1.00 0.00 C ATOM 161 O GLN A 71 5.458 1.288 8.391 1.00 0.00 O ATOM 162 CB GLN A 71 4.409 -0.803 10.618 1.00 0.00 C ATOM 163 CG GLN A 71 3.356 -1.701 11.271 1.00 0.00 C ATOM 164 CD GLN A 71 3.757 -1.993 12.718 1.00 0.00 C ATOM 165 OE1 GLN A 71 4.057 -1.089 13.472 1.00 0.00 O ATOM 166 NE2 GLN A 71 3.777 -3.228 13.141 1.00 0.00 N ATOM 0 H GLN A 71 3.194 -2.266 8.971 1.00 0.00 H new ATOM 0 HA GLN A 71 3.242 0.601 9.485 1.00 0.00 H new ATOM 0 HB2 GLN A 71 5.328 -1.365 10.451 1.00 0.00 H new ATOM 0 HB3 GLN A 71 4.658 0.025 11.282 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.381 -1.214 11.244 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.262 -2.633 10.714 1.00 0.00 H new ATOM 0 HE21 GLN A 71 3.525 -3.988 12.509 1.00 0.00 H new ATOM 0 HE22 GLN A 71 4.044 -3.433 14.104 1.00 0.00 H new ATOM 175 N VAL A 72 5.552 -0.754 7.597 1.00 0.00 N ATOM 176 CA VAL A 72 6.675 -0.381 6.690 1.00 0.00 C ATOM 177 C VAL A 72 6.099 0.286 5.442 1.00 0.00 C ATOM 178 O VAL A 72 6.768 1.033 4.759 1.00 0.00 O ATOM 179 CB VAL A 72 7.453 -1.632 6.273 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.710 -1.218 5.505 1.00 0.00 C ATOM 181 CG2 VAL A 72 7.855 -2.427 7.519 1.00 0.00 C ATOM 0 H VAL A 72 5.248 -1.726 7.541 1.00 0.00 H new ATOM 0 HA VAL A 72 7.348 0.301 7.210 1.00 0.00 H new ATOM 0 HB VAL A 72 6.824 -2.253 5.635 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.264 -2.108 5.208 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.425 -0.655 4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.338 -0.596 6.143 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.409 -3.317 7.220 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.483 -1.807 8.159 1.00 0.00 H new ATOM 0 HG23 VAL A 72 6.960 -2.723 8.066 1.00 0.00 H new ATOM 191 N PHE A 73 4.859 0.014 5.140 1.00 0.00 N ATOM 192 CA PHE A 73 4.221 0.617 3.937 1.00 0.00 C ATOM 193 C PHE A 73 3.838 2.072 4.220 1.00 0.00 C ATOM 194 O PHE A 73 4.219 2.976 3.502 1.00 0.00 O ATOM 195 CB PHE A 73 2.960 -0.183 3.602 1.00 0.00 C ATOM 196 CG PHE A 73 2.429 0.235 2.255 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.181 -0.007 1.102 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.180 0.857 2.158 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.685 0.376 -0.149 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.683 1.239 0.907 1.00 0.00 C ATOM 201 CZ PHE A 73 1.436 0.998 -0.247 1.00 0.00 C ATOM 0 H PHE A 73 4.256 -0.606 5.681 1.00 0.00 H new ATOM 0 HA PHE A 73 4.919 0.592 3.100 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.186 -1.249 3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.202 -0.020 4.368 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.144 -0.489 1.177 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.599 1.043 3.049 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.267 0.191 -1.040 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.281 1.720 0.832 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.053 1.292 -1.213 1.00 0.00 H new ATOM 211 N TYR A 74 3.077 2.307 5.254 1.00 0.00 N ATOM 212 CA TYR A 74 2.667 3.707 5.563 1.00 0.00 C ATOM 213 C TYR A 74 3.913 4.566 5.790 1.00 0.00 C ATOM 214 O TYR A 74 3.853 5.779 5.748 1.00 0.00 O ATOM 215 CB TYR A 74 1.785 3.733 6.813 1.00 0.00 C ATOM 216 CG TYR A 74 0.397 3.245 6.471 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.385 3.945 5.542 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.110 2.094 7.084 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.671 3.492 5.228 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.397 1.641 6.769 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.178 2.340 5.841 1.00 0.00 C ATOM 222 OH TYR A 74 -3.445 1.894 5.531 1.00 0.00 O ATOM 0 H TYR A 74 2.723 1.596 5.894 1.00 0.00 H new ATOM 0 HA TYR A 74 2.099 4.107 4.723 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.220 3.104 7.589 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.736 4.746 7.213 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.005 4.834 5.069 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.492 1.555 7.801 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.273 4.032 4.512 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.787 0.752 7.242 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.641 1.082 6.044 1.00 0.00 H new ATOM 232 N GLU A 75 5.041 3.955 6.026 1.00 0.00 N ATOM 233 CA GLU A 75 6.284 4.746 6.247 1.00 0.00 C ATOM 234 C GLU A 75 6.880 5.151 4.895 1.00 0.00 C ATOM 235 O GLU A 75 7.868 5.856 4.830 1.00 0.00 O ATOM 236 CB GLU A 75 7.299 3.891 7.012 1.00 0.00 C ATOM 237 CG GLU A 75 7.503 4.470 8.414 1.00 0.00 C ATOM 238 CD GLU A 75 8.276 5.786 8.316 1.00 0.00 C ATOM 239 OE1 GLU A 75 8.977 5.968 7.334 1.00 0.00 O ATOM 240 OE2 GLU A 75 8.154 6.591 9.224 1.00 0.00 O ATOM 0 H GLU A 75 5.156 2.943 6.075 1.00 0.00 H new ATOM 0 HA GLU A 75 6.048 5.641 6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.945 2.862 7.080 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.248 3.867 6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.539 4.637 8.893 1.00 0.00 H new ATOM 0 HG3 GLU A 75 8.049 3.761 9.036 1.00 0.00 H new ATOM 247 N LEU A 76 6.295 4.704 3.816 1.00 0.00 N ATOM 248 CA LEU A 76 6.836 5.057 2.472 1.00 0.00 C ATOM 249 C LEU A 76 6.199 6.367 1.983 1.00 0.00 C ATOM 250 O LEU A 76 5.092 6.693 2.362 1.00 0.00 O ATOM 251 CB LEU A 76 6.499 3.936 1.486 1.00 0.00 C ATOM 252 CG LEU A 76 7.192 2.645 1.922 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.752 1.498 1.011 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.710 2.818 1.825 1.00 0.00 C ATOM 0 H LEU A 76 5.466 4.110 3.807 1.00 0.00 H new ATOM 0 HA LEU A 76 7.917 5.183 2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.420 3.786 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.821 4.212 0.482 1.00 0.00 H new ATOM 0 HG LEU A 76 6.919 2.418 2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.246 0.577 1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.672 1.372 1.081 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.025 1.727 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.202 1.896 2.136 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.985 3.046 0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.025 3.635 2.474 1.00 0.00 H new ATOM 266 N PRO A 77 6.877 7.110 1.135 1.00 0.00 N ATOM 267 CA PRO A 77 6.327 8.385 0.596 1.00 0.00 C ATOM 268 C PRO A 77 4.944 8.181 -0.032 1.00 0.00 C ATOM 269 O PRO A 77 4.583 7.087 -0.419 1.00 0.00 O ATOM 270 CB PRO A 77 7.326 8.822 -0.478 1.00 0.00 C ATOM 271 CG PRO A 77 8.581 8.047 -0.238 1.00 0.00 C ATOM 272 CD PRO A 77 8.227 6.827 0.613 1.00 0.00 C ATOM 0 HA PRO A 77 6.201 9.126 1.385 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.933 8.624 -1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.515 9.894 -0.417 1.00 0.00 H new ATOM 0 HG2 PRO A 77 9.024 7.736 -1.184 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.320 8.666 0.272 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.238 5.914 0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.943 6.688 1.423 1.00 0.00 H new ATOM 280 N GLU A 78 4.169 9.225 -0.133 1.00 0.00 N ATOM 281 CA GLU A 78 2.811 9.095 -0.731 1.00 0.00 C ATOM 282 C GLU A 78 2.928 8.659 -2.194 1.00 0.00 C ATOM 283 O GLU A 78 2.274 7.730 -2.624 1.00 0.00 O ATOM 284 CB GLU A 78 2.092 10.444 -0.655 1.00 0.00 C ATOM 285 CG GLU A 78 1.707 10.741 0.796 1.00 0.00 C ATOM 286 CD GLU A 78 1.301 12.211 0.928 1.00 0.00 C ATOM 287 OE1 GLU A 78 0.197 12.538 0.526 1.00 0.00 O ATOM 288 OE2 GLU A 78 2.101 12.984 1.428 1.00 0.00 O ATOM 0 H GLU A 78 4.419 10.165 0.174 1.00 0.00 H new ATOM 0 HA GLU A 78 2.243 8.346 -0.179 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.738 11.234 -1.039 1.00 0.00 H new ATOM 0 HB3 GLU A 78 1.201 10.428 -1.282 1.00 0.00 H new ATOM 0 HG2 GLU A 78 0.883 10.097 1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 78 2.546 10.524 1.457 1.00 0.00 H new ATOM 295 N ALA A 79 3.748 9.319 -2.967 1.00 0.00 N ATOM 296 CA ALA A 79 3.885 8.930 -4.400 1.00 0.00 C ATOM 297 C ALA A 79 4.179 7.431 -4.500 1.00 0.00 C ATOM 298 O ALA A 79 3.742 6.764 -5.418 1.00 0.00 O ATOM 299 CB ALA A 79 5.027 9.723 -5.041 1.00 0.00 C ATOM 0 H ALA A 79 4.326 10.106 -2.671 1.00 0.00 H new ATOM 0 HA ALA A 79 2.955 9.150 -4.924 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.125 9.437 -6.088 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.812 10.789 -4.975 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.958 9.508 -4.517 1.00 0.00 H new ATOM 305 N VAL A 80 4.899 6.890 -3.554 1.00 0.00 N ATOM 306 CA VAL A 80 5.201 5.430 -3.588 1.00 0.00 C ATOM 307 C VAL A 80 3.974 4.666 -3.091 1.00 0.00 C ATOM 308 O VAL A 80 3.651 3.597 -3.569 1.00 0.00 O ATOM 309 CB VAL A 80 6.397 5.132 -2.679 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.691 3.630 -2.691 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.624 5.893 -3.187 1.00 0.00 C ATOM 0 H VAL A 80 5.291 7.396 -2.760 1.00 0.00 H new ATOM 0 HA VAL A 80 5.443 5.123 -4.605 1.00 0.00 H new ATOM 0 HB VAL A 80 6.165 5.448 -1.662 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.542 3.421 -2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.818 3.086 -2.330 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.922 3.313 -3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.476 5.682 -2.541 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.853 5.576 -4.205 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.418 6.963 -3.178 1.00 0.00 H new ATOM 321 N GLN A 81 3.286 5.222 -2.135 1.00 0.00 N ATOM 322 CA GLN A 81 2.070 4.560 -1.590 1.00 0.00 C ATOM 323 C GLN A 81 0.997 4.479 -2.681 1.00 0.00 C ATOM 324 O GLN A 81 0.453 3.429 -2.955 1.00 0.00 O ATOM 325 CB GLN A 81 1.540 5.390 -0.421 1.00 0.00 C ATOM 326 CG GLN A 81 0.409 4.631 0.279 1.00 0.00 C ATOM 327 CD GLN A 81 0.781 4.380 1.744 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.463 5.279 2.398 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 0.442 3.355 2.302 1.00 0.00 N flip ATOM 0 H GLN A 81 3.517 6.117 -1.703 1.00 0.00 H new ATOM 0 HA GLN A 81 2.317 3.553 -1.253 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.344 5.596 0.285 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.177 6.353 -0.781 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.516 5.205 0.222 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.227 3.683 -0.227 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -0.091 2.650 1.793 1.00 0.00 H new ATOM 0 HE22 GLN A 81 0.691 3.200 3.279 1.00 0.00 H new ATOM 338 N LYS A 82 0.688 5.588 -3.296 1.00 0.00 N ATOM 339 CA LYS A 82 -0.352 5.597 -4.363 1.00 0.00 C ATOM 340 C LYS A 82 0.068 4.693 -5.526 1.00 0.00 C ATOM 341 O LYS A 82 -0.694 3.864 -5.981 1.00 0.00 O ATOM 342 CB LYS A 82 -0.525 7.028 -4.882 1.00 0.00 C ATOM 343 CG LYS A 82 -1.494 7.796 -3.980 1.00 0.00 C ATOM 344 CD LYS A 82 -0.850 8.025 -2.610 1.00 0.00 C ATOM 345 CE LYS A 82 -1.766 8.905 -1.757 1.00 0.00 C ATOM 346 NZ LYS A 82 -1.332 8.838 -0.333 1.00 0.00 N ATOM 0 H LYS A 82 1.115 6.494 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.289 5.228 -3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.440 7.534 -4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.903 7.010 -5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.751 8.752 -4.436 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.423 7.236 -3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -0.679 7.070 -2.113 1.00 0.00 H new ATOM 0 HD3 LYS A 82 0.123 8.502 -2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.731 9.935 -2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.799 8.571 -1.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -1.775 9.612 0.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -1.621 7.926 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -0.297 8.929 -0.281 1.00 0.00 H new ATOM 360 N GLU A 83 1.264 4.852 -6.020 1.00 0.00 N ATOM 361 CA GLU A 83 1.710 4.004 -7.163 1.00 0.00 C ATOM 362 C GLU A 83 1.629 2.527 -6.773 1.00 0.00 C ATOM 363 O GLU A 83 1.227 1.688 -7.558 1.00 0.00 O ATOM 364 CB GLU A 83 3.150 4.360 -7.540 1.00 0.00 C ATOM 365 CG GLU A 83 3.208 5.810 -8.025 1.00 0.00 C ATOM 366 CD GLU A 83 3.057 5.850 -9.546 1.00 0.00 C ATOM 367 OE1 GLU A 83 3.750 5.094 -10.210 1.00 0.00 O ATOM 368 OE2 GLU A 83 2.255 6.634 -10.023 1.00 0.00 O ATOM 0 H GLU A 83 1.950 5.529 -5.685 1.00 0.00 H new ATOM 0 HA GLU A 83 1.060 4.185 -8.019 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.806 4.227 -6.680 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.509 3.690 -8.321 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.415 6.393 -7.556 1.00 0.00 H new ATOM 0 HG3 GLU A 83 4.154 6.264 -7.732 1.00 0.00 H new ATOM 375 N LEU A 84 2.000 2.194 -5.568 1.00 0.00 N ATOM 376 CA LEU A 84 1.932 0.768 -5.154 1.00 0.00 C ATOM 377 C LEU A 84 0.470 0.378 -4.931 1.00 0.00 C ATOM 378 O LEU A 84 0.061 -0.724 -5.240 1.00 0.00 O ATOM 379 CB LEU A 84 2.750 0.562 -3.877 1.00 0.00 C ATOM 380 CG LEU A 84 4.236 0.745 -4.206 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.069 0.682 -2.926 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.691 -0.364 -5.161 1.00 0.00 C ATOM 0 H LEU A 84 2.344 2.842 -4.859 1.00 0.00 H new ATOM 0 HA LEU A 84 2.350 0.134 -5.935 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.442 1.276 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.573 -0.435 -3.472 1.00 0.00 H new ATOM 0 HG LEU A 84 4.376 1.718 -4.678 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.123 0.813 -3.171 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.753 1.474 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.926 -0.286 -2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.748 -0.233 -5.394 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.542 -1.335 -4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.108 -0.314 -6.080 1.00 0.00 H new ATOM 394 N LEU A 85 -0.333 1.276 -4.424 1.00 0.00 N ATOM 395 CA LEU A 85 -1.771 0.941 -4.221 1.00 0.00 C ATOM 396 C LEU A 85 -2.420 0.769 -5.595 1.00 0.00 C ATOM 397 O LEU A 85 -3.256 -0.089 -5.794 1.00 0.00 O ATOM 398 CB LEU A 85 -2.470 2.069 -3.451 1.00 0.00 C ATOM 399 CG LEU A 85 -2.095 1.992 -1.969 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.445 3.313 -1.282 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.872 0.855 -1.297 1.00 0.00 C ATOM 0 H LEU A 85 -0.058 2.218 -4.144 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.863 0.021 -3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.178 3.036 -3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.551 1.986 -3.567 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.025 1.804 -1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.177 3.256 -0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.893 4.126 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.515 3.499 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.602 0.804 -0.242 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.942 1.041 -1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.625 -0.090 -1.781 1.00 0.00 H new ATOM 413 N ALA A 86 -2.028 1.570 -6.550 1.00 0.00 N ATOM 414 CA ALA A 86 -2.612 1.439 -7.915 1.00 0.00 C ATOM 415 C ALA A 86 -2.218 0.078 -8.490 1.00 0.00 C ATOM 416 O ALA A 86 -2.965 -0.538 -9.225 1.00 0.00 O ATOM 417 CB ALA A 86 -2.074 2.554 -8.815 1.00 0.00 C ATOM 0 H ALA A 86 -1.331 2.307 -6.444 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.698 1.519 -7.863 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.503 2.455 -9.812 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.347 3.523 -8.397 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.988 2.479 -8.878 1.00 0.00 H new ATOM 423 N GLU A 87 -1.055 -0.405 -8.143 1.00 0.00 N ATOM 424 CA GLU A 87 -0.622 -1.739 -8.651 1.00 0.00 C ATOM 425 C GLU A 87 -1.395 -2.824 -7.895 1.00 0.00 C ATOM 426 O GLU A 87 -1.811 -3.817 -8.463 1.00 0.00 O ATOM 427 CB GLU A 87 0.880 -1.916 -8.426 1.00 0.00 C ATOM 428 CG GLU A 87 1.370 -3.147 -9.191 1.00 0.00 C ATOM 429 CD GLU A 87 1.700 -2.753 -10.631 1.00 0.00 C ATOM 430 OE1 GLU A 87 2.733 -2.136 -10.835 1.00 0.00 O ATOM 431 OE2 GLU A 87 0.914 -3.074 -11.508 1.00 0.00 O ATOM 0 H GLU A 87 -0.388 0.065 -7.531 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.826 -1.815 -9.719 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.416 -1.029 -8.763 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.088 -2.029 -7.362 1.00 0.00 H new ATOM 0 HG2 GLU A 87 2.252 -3.563 -8.705 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.605 -3.923 -9.181 1.00 0.00 H new ATOM 438 N TRP A 88 -1.615 -2.628 -6.624 1.00 0.00 N ATOM 439 CA TRP A 88 -2.387 -3.632 -5.841 1.00 0.00 C ATOM 440 C TRP A 88 -3.812 -3.675 -6.391 1.00 0.00 C ATOM 441 O TRP A 88 -4.469 -4.695 -6.382 1.00 0.00 O ATOM 442 CB TRP A 88 -2.435 -3.214 -4.371 1.00 0.00 C ATOM 443 CG TRP A 88 -1.052 -3.119 -3.808 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.091 -3.457 -4.454 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.652 -2.656 -2.487 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.163 -3.232 -3.606 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.755 -2.740 -2.385 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.371 -2.179 -1.377 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.427 -2.362 -1.222 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.699 -1.797 -0.206 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.698 -1.889 -0.128 1.00 0.00 C ATOM 0 H TRP A 88 -1.294 -1.817 -6.095 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.913 -4.610 -5.921 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.939 -2.252 -4.277 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.018 -3.937 -3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.155 -3.838 -5.462 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.136 -3.409 -3.855 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.447 -2.106 -1.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.503 -2.435 -1.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.261 -1.430 0.640 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.210 -1.595 0.776 1.00 0.00 H new ATOM 462 N LYS A 89 -4.290 -2.556 -6.861 1.00 0.00 N ATOM 463 CA LYS A 89 -5.673 -2.500 -7.411 1.00 0.00 C ATOM 464 C LYS A 89 -5.717 -3.175 -8.785 1.00 0.00 C ATOM 465 O LYS A 89 -6.686 -3.819 -9.132 1.00 0.00 O ATOM 466 CB LYS A 89 -6.112 -1.039 -7.540 1.00 0.00 C ATOM 467 CG LYS A 89 -7.625 -0.979 -7.771 1.00 0.00 C ATOM 468 CD LYS A 89 -8.108 0.473 -7.688 1.00 0.00 C ATOM 469 CE LYS A 89 -7.990 1.131 -9.064 1.00 0.00 C ATOM 470 NZ LYS A 89 -8.307 2.584 -8.947 1.00 0.00 N ATOM 0 H LYS A 89 -3.779 -1.674 -6.888 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.349 -3.025 -6.736 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.849 -0.488 -6.637 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.588 -0.562 -8.368 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.869 -1.397 -8.747 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.140 -1.586 -7.026 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -9.143 0.504 -7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.514 1.023 -6.958 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -6.982 0.998 -9.458 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -8.673 0.654 -9.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -8.227 3.033 -9.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.276 2.700 -8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -7.639 3.033 -8.289 1.00 0.00 H new