USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 MET CE :methyl -137:sc= -2.96 (180deg=-1.33) USER MOD Set 1.2: A 46 MET CE :methyl -118:sc= -3.15 (180deg=-2.87!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00331 X(o=-0.0033,f=0) USER MOD Single : A 19 MET CE :methyl -153:sc= -0.126 (180deg=-0.645) USER MOD Single : A 23 MET CE :methyl -132:sc=-0.00943 (180deg=-0.16) USER MOD Single : A 26 CYS SG : rot 140:sc= -2.97 USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= 0.00415 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -76:sc= 1.2 USER MOD Single : A 35 ASN :FLIP amide:sc= -4.68! C(o=-5.3!,f=-4.7!) USER MOD Single : A 36 SER OG : rot 83:sc= 1.03 USER MOD Single : A 43 ASN : amide:sc= -0.0401 X(o=-0.04,f=-0.35) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -16.4! C(o=-16!,f=-17!) USER MOD Single : A 49 MET CE :methyl -149:sc= -0.166 (180deg=-1.14) USER MOD Single : A 56 ASN : amide:sc= -2.77! C(o=-2.8!,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.131 11.911 3.851 1.00 0.00 N ATOM 67 CA LEU A 8 2.524 11.109 2.804 1.00 0.00 C ATOM 68 C LEU A 8 1.128 11.655 2.494 1.00 0.00 C ATOM 69 O LEU A 8 0.451 12.175 3.379 1.00 0.00 O ATOM 70 CB LEU A 8 2.533 9.628 3.189 1.00 0.00 C ATOM 71 CG LEU A 8 2.645 8.634 2.031 1.00 0.00 C ATOM 72 CD1 LEU A 8 3.911 8.888 1.211 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.569 7.192 2.537 1.00 0.00 C ATOM 0 HA LEU A 8 3.106 11.179 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.365 9.456 3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.618 9.411 3.741 1.00 0.00 H new ATOM 0 HG LEU A 8 1.795 8.787 1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.966 8.168 0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.883 9.898 0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.787 8.779 1.851 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.651 6.506 1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.385 7.008 3.235 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.616 7.033 3.042 1.00 0.00 H new ATOM 85 N ASP A 9 0.740 11.517 1.234 1.00 0.00 N ATOM 86 CA ASP A 9 -0.562 11.990 0.797 1.00 0.00 C ATOM 87 C ASP A 9 -1.646 11.045 1.321 1.00 0.00 C ATOM 88 O ASP A 9 -1.953 10.036 0.688 1.00 0.00 O ATOM 89 CB ASP A 9 -0.655 12.015 -0.730 1.00 0.00 C ATOM 90 CG ASP A 9 -1.747 12.923 -1.297 1.00 0.00 C ATOM 91 OD1 ASP A 9 -2.845 12.933 -0.699 1.00 0.00 O ATOM 92 OD2 ASP A 9 -1.460 13.588 -2.316 1.00 0.00 O ATOM 0 H ASP A 9 1.305 11.085 0.503 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.701 13.000 1.184 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.307 12.334 -1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.828 10.999 -1.085 1.00 0.00 H new ATOM 97 N GLU A 10 -2.194 11.406 2.472 1.00 0.00 N ATOM 98 CA GLU A 10 -3.237 10.603 3.088 1.00 0.00 C ATOM 99 C GLU A 10 -4.471 10.553 2.185 1.00 0.00 C ATOM 100 O GLU A 10 -5.024 9.481 1.943 1.00 0.00 O ATOM 101 CB GLU A 10 -3.594 11.140 4.475 1.00 0.00 C ATOM 102 CG GLU A 10 -2.891 10.337 5.571 1.00 0.00 C ATOM 103 CD GLU A 10 -3.905 9.728 6.542 1.00 0.00 C ATOM 104 OE1 GLU A 10 -4.562 10.522 7.249 1.00 0.00 O ATOM 105 OE2 GLU A 10 -4.001 8.482 6.554 1.00 0.00 O ATOM 0 H GLU A 10 -1.936 12.243 2.994 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.861 9.588 3.213 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.308 12.189 4.547 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.673 11.093 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.294 9.545 5.120 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.203 10.984 6.116 1.00 0.00 H new ATOM 112 N SER A 11 -4.867 11.725 1.712 1.00 0.00 N ATOM 113 CA SER A 11 -6.026 11.828 0.841 1.00 0.00 C ATOM 114 C SER A 11 -6.019 10.685 -0.176 1.00 0.00 C ATOM 115 O SER A 11 -7.065 10.113 -0.480 1.00 0.00 O ATOM 116 CB SER A 11 -6.057 13.178 0.123 1.00 0.00 C ATOM 117 OG SER A 11 -7.074 14.033 0.637 1.00 0.00 O ATOM 0 H SER A 11 -4.406 12.612 1.915 1.00 0.00 H new ATOM 0 HA SER A 11 -6.923 11.754 1.455 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.088 13.666 0.226 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.222 13.018 -0.942 1.00 0.00 H new ATOM 0 HG SER A 11 -7.060 14.885 0.154 1.00 0.00 H new ATOM 123 N VAL A 12 -4.828 10.387 -0.675 1.00 0.00 N ATOM 124 CA VAL A 12 -4.671 9.323 -1.652 1.00 0.00 C ATOM 125 C VAL A 12 -4.841 7.970 -0.959 1.00 0.00 C ATOM 126 O VAL A 12 -5.636 7.139 -1.396 1.00 0.00 O ATOM 127 CB VAL A 12 -3.326 9.463 -2.367 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.053 8.254 -3.264 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.264 10.765 -3.168 1.00 0.00 C ATOM 0 H VAL A 12 -3.963 10.864 -0.421 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.441 9.394 -2.420 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.545 9.499 -1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.091 8.379 -3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.034 7.348 -2.658 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.840 8.172 -4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.298 10.840 -3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.059 10.771 -3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.392 11.613 -2.495 1.00 0.00 H new ATOM 139 N ILE A 13 -4.082 7.791 0.112 1.00 0.00 N ATOM 140 CA ILE A 13 -4.139 6.553 0.871 1.00 0.00 C ATOM 141 C ILE A 13 -5.593 6.253 1.242 1.00 0.00 C ATOM 142 O ILE A 13 -6.077 5.143 1.024 1.00 0.00 O ATOM 143 CB ILE A 13 -3.198 6.619 2.076 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.761 6.901 1.634 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.300 5.348 2.921 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.019 7.735 2.681 1.00 0.00 C ATOM 0 H ILE A 13 -3.424 8.482 0.472 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.786 5.719 0.265 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.509 7.451 2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.235 5.960 1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.767 7.429 0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.621 5.421 3.771 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.322 5.232 3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.029 4.484 2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.000 7.921 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.534 8.685 2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.994 7.193 3.626 1.00 0.00 H new ATOM 158 N ILE A 14 -6.249 7.262 1.796 1.00 0.00 N ATOM 159 CA ILE A 14 -7.637 7.120 2.199 1.00 0.00 C ATOM 160 C ILE A 14 -8.435 6.492 1.055 1.00 0.00 C ATOM 161 O ILE A 14 -9.092 5.469 1.240 1.00 0.00 O ATOM 162 CB ILE A 14 -8.197 8.463 2.674 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.782 8.751 4.118 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.715 8.519 2.492 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.573 9.687 4.164 1.00 0.00 C ATOM 0 H ILE A 14 -5.845 8.181 1.975 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.718 6.446 3.052 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.769 9.250 2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.616 9.201 4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.542 7.816 4.625 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.087 9.483 2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.960 8.392 1.438 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.181 7.722 3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.298 9.876 5.202 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.734 9.223 3.645 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.824 10.630 3.678 1.00 0.00 H new ATOM 177 N GLN A 15 -8.350 7.130 -0.103 1.00 0.00 N ATOM 178 CA GLN A 15 -9.056 6.646 -1.278 1.00 0.00 C ATOM 179 C GLN A 15 -8.874 5.133 -1.420 1.00 0.00 C ATOM 180 O GLN A 15 -9.833 4.374 -1.290 1.00 0.00 O ATOM 181 CB GLN A 15 -8.587 7.376 -2.538 1.00 0.00 C ATOM 182 CG GLN A 15 -8.696 8.892 -2.366 1.00 0.00 C ATOM 183 CD GLN A 15 -9.616 9.500 -3.427 1.00 0.00 C ATOM 184 OE1 GLN A 15 -10.828 9.378 -3.378 1.00 0.00 O ATOM 185 NE2 GLN A 15 -8.972 10.160 -4.386 1.00 0.00 N ATOM 0 H GLN A 15 -7.803 7.978 -0.253 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.118 6.854 -1.152 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.554 7.105 -2.757 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.187 7.059 -3.391 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.080 9.122 -1.372 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.706 9.342 -2.437 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.954 10.224 -4.366 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.496 10.602 -5.141 1.00 0.00 H new ATOM 194 N LEU A 16 -7.636 4.741 -1.686 1.00 0.00 N ATOM 195 CA LEU A 16 -7.316 3.333 -1.848 1.00 0.00 C ATOM 196 C LEU A 16 -7.990 2.530 -0.733 1.00 0.00 C ATOM 197 O LEU A 16 -8.681 1.548 -1.001 1.00 0.00 O ATOM 198 CB LEU A 16 -5.801 3.133 -1.920 1.00 0.00 C ATOM 199 CG LEU A 16 -5.077 3.888 -3.036 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.577 3.981 -2.752 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.364 3.257 -4.400 1.00 0.00 C ATOM 0 H LEU A 16 -6.843 5.374 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.709 2.959 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.369 3.434 -0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.600 2.068 -2.039 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.463 4.907 -3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.086 4.522 -3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.417 4.509 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.157 2.978 -2.680 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.837 3.813 -5.176 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.024 2.222 -4.401 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.436 3.287 -4.596 1.00 0.00 H new ATOM 213 N VAL A 17 -7.766 2.977 0.494 1.00 0.00 N ATOM 214 CA VAL A 17 -8.343 2.313 1.650 1.00 0.00 C ATOM 215 C VAL A 17 -9.864 2.258 1.495 1.00 0.00 C ATOM 216 O VAL A 17 -10.488 1.245 1.809 1.00 0.00 O ATOM 217 CB VAL A 17 -7.898 3.015 2.934 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.701 2.519 4.137 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.396 2.835 3.165 1.00 0.00 C ATOM 0 H VAL A 17 -7.192 3.792 0.713 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.986 1.285 1.717 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.094 4.081 2.818 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.364 3.034 5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.760 2.723 3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.552 1.446 4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.106 3.344 4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.166 1.773 3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.845 3.260 2.326 1.00 0.00 H new ATOM 229 N GLU A 18 -10.418 3.361 1.011 1.00 0.00 N ATOM 230 CA GLU A 18 -11.854 3.451 0.811 1.00 0.00 C ATOM 231 C GLU A 18 -12.315 2.408 -0.208 1.00 0.00 C ATOM 232 O GLU A 18 -13.380 1.812 -0.054 1.00 0.00 O ATOM 233 CB GLU A 18 -12.259 4.861 0.374 1.00 0.00 C ATOM 234 CG GLU A 18 -13.177 5.513 1.410 1.00 0.00 C ATOM 235 CD GLU A 18 -14.100 6.542 0.753 1.00 0.00 C ATOM 236 OE1 GLU A 18 -13.634 7.190 -0.209 1.00 0.00 O ATOM 237 OE2 GLU A 18 -15.250 6.657 1.228 1.00 0.00 O ATOM 0 H GLU A 18 -9.898 4.199 0.752 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.347 3.244 1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.368 5.473 0.236 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.767 4.815 -0.590 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.774 4.747 1.905 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.576 5.997 2.180 1.00 0.00 H new ATOM 244 N MET A 19 -11.489 2.218 -1.227 1.00 0.00 N ATOM 245 CA MET A 19 -11.799 1.257 -2.272 1.00 0.00 C ATOM 246 C MET A 19 -11.869 -0.164 -1.707 1.00 0.00 C ATOM 247 O MET A 19 -12.512 -1.036 -2.289 1.00 0.00 O ATOM 248 CB MET A 19 -10.725 1.321 -3.360 1.00 0.00 C ATOM 249 CG MET A 19 -11.114 2.314 -4.456 1.00 0.00 C ATOM 250 SD MET A 19 -11.733 1.437 -5.883 1.00 0.00 S ATOM 251 CE MET A 19 -10.222 0.686 -6.464 1.00 0.00 C ATOM 0 H MET A 19 -10.606 2.713 -1.351 1.00 0.00 H new ATOM 0 HA MET A 19 -12.772 1.509 -2.694 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.773 1.615 -2.919 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.583 0.331 -3.794 1.00 0.00 H new ATOM 0 HG2 MET A 19 -11.874 3.001 -4.083 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.250 2.916 -4.736 1.00 0.00 H new ATOM 0 HE1 MET A 19 -10.289 0.518 -7.539 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.382 1.347 -6.252 1.00 0.00 H new ATOM 0 HE3 MET A 19 -10.071 -0.267 -5.957 1.00 0.00 H new ATOM 261 N GLY A 20 -11.199 -0.351 -0.579 1.00 0.00 N ATOM 262 CA GLY A 20 -11.177 -1.650 0.071 1.00 0.00 C ATOM 263 C GLY A 20 -9.786 -2.282 -0.012 1.00 0.00 C ATOM 264 O GLY A 20 -9.627 -3.374 -0.556 1.00 0.00 O ATOM 0 H GLY A 20 -10.668 0.375 -0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.470 -1.543 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.908 -2.308 -0.399 1.00 0.00 H new ATOM 268 N PHE A 21 -8.813 -1.568 0.534 1.00 0.00 N ATOM 269 CA PHE A 21 -7.440 -2.044 0.529 1.00 0.00 C ATOM 270 C PHE A 21 -6.772 -1.806 1.884 1.00 0.00 C ATOM 271 O PHE A 21 -7.249 -1.002 2.683 1.00 0.00 O ATOM 272 CB PHE A 21 -6.694 -1.246 -0.542 1.00 0.00 C ATOM 273 CG PHE A 21 -6.880 -1.784 -1.962 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.517 -3.061 -2.259 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.408 -0.986 -2.928 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.690 -3.560 -3.577 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.581 -1.485 -4.246 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.219 -2.762 -4.542 1.00 0.00 C ATOM 0 H PHE A 21 -8.948 -0.662 0.983 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.418 -3.115 0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.032 -0.210 -0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.631 -1.242 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.097 -3.695 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.696 0.028 -2.693 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.401 -4.574 -3.813 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.000 -0.851 -5.013 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.352 -3.142 -5.544 1.00 0.00 H new ATOM 288 N PRO A 22 -5.648 -2.539 2.107 1.00 0.00 N ATOM 289 CA PRO A 22 -4.909 -2.416 3.352 1.00 0.00 C ATOM 290 C PRO A 22 -4.108 -1.113 3.388 1.00 0.00 C ATOM 291 O PRO A 22 -3.378 -0.803 2.447 1.00 0.00 O ATOM 292 CB PRO A 22 -4.031 -3.655 3.413 1.00 0.00 C ATOM 293 CG PRO A 22 -3.965 -4.189 1.991 1.00 0.00 C ATOM 294 CD PRO A 22 -5.053 -3.501 1.184 1.00 0.00 C ATOM 0 HA PRO A 22 -5.561 -2.363 4.224 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.036 -3.411 3.785 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.451 -4.398 4.090 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.985 -3.994 1.555 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.108 -5.269 1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.640 -3.004 0.306 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.793 -4.217 0.827 1.00 0.00 H new ATOM 302 N MET A 23 -4.272 -0.384 4.482 1.00 0.00 N ATOM 303 CA MET A 23 -3.573 0.878 4.652 1.00 0.00 C ATOM 304 C MET A 23 -2.075 0.716 4.387 1.00 0.00 C ATOM 305 O MET A 23 -1.536 1.319 3.460 1.00 0.00 O ATOM 306 CB MET A 23 -3.786 1.392 6.077 1.00 0.00 C ATOM 307 CG MET A 23 -3.997 2.907 6.088 1.00 0.00 C ATOM 308 SD MET A 23 -5.611 3.294 6.745 1.00 0.00 S ATOM 309 CE MET A 23 -5.706 5.028 6.331 1.00 0.00 C ATOM 0 H MET A 23 -4.879 -0.643 5.260 1.00 0.00 H new ATOM 0 HA MET A 23 -3.975 1.593 3.934 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.651 0.898 6.520 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.923 1.137 6.692 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.225 3.386 6.691 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.902 3.303 5.077 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.034 5.593 7.204 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.724 5.382 6.018 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.419 5.170 5.518 1.00 0.00 H new ATOM 319 N ASP A 24 -1.444 -0.102 5.217 1.00 0.00 N ATOM 320 CA ASP A 24 -0.019 -0.352 5.083 1.00 0.00 C ATOM 321 C ASP A 24 0.336 -0.474 3.600 1.00 0.00 C ATOM 322 O ASP A 24 1.198 0.250 3.103 1.00 0.00 O ATOM 323 CB ASP A 24 0.379 -1.658 5.774 1.00 0.00 C ATOM 324 CG ASP A 24 -0.230 -1.866 7.162 1.00 0.00 C ATOM 325 OD1 ASP A 24 -0.637 -0.849 7.762 1.00 0.00 O ATOM 326 OD2 ASP A 24 -0.274 -3.039 7.591 1.00 0.00 O ATOM 0 H ASP A 24 -1.894 -0.600 5.985 1.00 0.00 H new ATOM 0 HA ASP A 24 0.514 0.478 5.547 1.00 0.00 H new ATOM 0 HB2 ASP A 24 0.087 -2.493 5.137 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.465 -1.689 5.862 1.00 0.00 H new ATOM 331 N ALA A 25 -0.346 -1.394 2.935 1.00 0.00 N ATOM 332 CA ALA A 25 -0.113 -1.621 1.518 1.00 0.00 C ATOM 333 C ALA A 25 -0.393 -0.329 0.747 1.00 0.00 C ATOM 334 O ALA A 25 0.352 0.028 -0.164 1.00 0.00 O ATOM 335 CB ALA A 25 -0.981 -2.786 1.038 1.00 0.00 C ATOM 0 H ALA A 25 -1.060 -1.992 3.351 1.00 0.00 H new ATOM 0 HA ALA A 25 0.927 -1.894 1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.806 -2.956 -0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.724 -3.686 1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.032 -2.547 1.199 1.00 0.00 H new ATOM 341 N CYS A 26 -1.468 0.337 1.142 1.00 0.00 N ATOM 342 CA CYS A 26 -1.855 1.581 0.499 1.00 0.00 C ATOM 343 C CYS A 26 -0.700 2.575 0.641 1.00 0.00 C ATOM 344 O CYS A 26 -0.350 3.266 -0.314 1.00 0.00 O ATOM 345 CB CYS A 26 -3.159 2.135 1.077 1.00 0.00 C ATOM 346 SG CYS A 26 -4.591 1.277 0.327 1.00 0.00 S ATOM 0 H CYS A 26 -2.083 0.039 1.899 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.051 1.401 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.172 2.003 2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.225 3.206 0.885 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.489 1.053 1.240 1.00 0.00 H new ATOM 352 N ARG A 27 -0.141 2.615 1.841 1.00 0.00 N ATOM 353 CA ARG A 27 0.967 3.513 2.121 1.00 0.00 C ATOM 354 C ARG A 27 2.179 3.143 1.263 1.00 0.00 C ATOM 355 O ARG A 27 2.921 4.019 0.821 1.00 0.00 O ATOM 356 CB ARG A 27 1.362 3.457 3.598 1.00 0.00 C ATOM 357 CG ARG A 27 0.632 4.536 4.401 1.00 0.00 C ATOM 358 CD ARG A 27 0.534 4.148 5.878 1.00 0.00 C ATOM 359 NE ARG A 27 1.383 5.044 6.694 1.00 0.00 N ATOM 360 CZ ARG A 27 1.256 5.199 8.019 1.00 0.00 C ATOM 361 NH1 ARG A 27 0.312 4.519 8.685 1.00 0.00 N ATOM 362 NH2 ARG A 27 2.072 6.033 8.678 1.00 0.00 N ATOM 0 H ARG A 27 -0.434 2.040 2.631 1.00 0.00 H new ATOM 0 HA ARG A 27 0.642 4.525 1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.126 2.474 4.004 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.439 3.592 3.696 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.159 5.485 4.305 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.368 4.684 3.993 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.502 4.212 6.211 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.849 3.113 6.012 1.00 0.00 H new ATOM 0 HE ARG A 27 2.111 5.577 6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.309 3.884 8.183 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.215 4.636 9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.790 6.550 8.171 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.975 6.151 9.687 1.00 0.00 H new ATOM 376 N LYS A 28 2.341 1.845 1.052 1.00 0.00 N ATOM 377 CA LYS A 28 3.450 1.350 0.254 1.00 0.00 C ATOM 378 C LYS A 28 3.386 1.971 -1.142 1.00 0.00 C ATOM 379 O LYS A 28 4.314 2.659 -1.563 1.00 0.00 O ATOM 380 CB LYS A 28 3.463 -0.180 0.247 1.00 0.00 C ATOM 381 CG LYS A 28 4.097 -0.730 1.527 1.00 0.00 C ATOM 382 CD LYS A 28 4.581 -2.167 1.325 1.00 0.00 C ATOM 383 CE LYS A 28 3.458 -3.053 0.783 1.00 0.00 C ATOM 384 NZ LYS A 28 3.967 -4.410 0.482 1.00 0.00 N ATOM 0 H LYS A 28 1.723 1.121 1.420 1.00 0.00 H new ATOM 0 HA LYS A 28 4.401 1.652 0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.444 -0.555 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.017 -0.538 -0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.935 -0.098 1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.371 -0.698 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.423 -2.177 0.633 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.942 -2.569 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.651 -3.115 1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.038 -2.607 -0.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.173 -5.082 0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.440 -4.406 -0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.645 -4.697 1.216 1.00 0.00 H new ATOM 398 N ALA A 29 2.280 1.705 -1.823 1.00 0.00 N ATOM 399 CA ALA A 29 2.083 2.230 -3.163 1.00 0.00 C ATOM 400 C ALA A 29 2.390 3.729 -3.171 1.00 0.00 C ATOM 401 O ALA A 29 3.307 4.175 -3.859 1.00 0.00 O ATOM 402 CB ALA A 29 0.657 1.925 -3.626 1.00 0.00 C ATOM 0 H ALA A 29 1.512 1.133 -1.471 1.00 0.00 H new ATOM 0 HA ALA A 29 2.764 1.751 -3.866 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.509 2.319 -4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.499 0.847 -3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.054 2.392 -2.945 1.00 0.00 H new ATOM 408 N VAL A 30 1.606 4.465 -2.396 1.00 0.00 N ATOM 409 CA VAL A 30 1.783 5.904 -2.305 1.00 0.00 C ATOM 410 C VAL A 30 3.259 6.217 -2.052 1.00 0.00 C ATOM 411 O VAL A 30 3.876 6.969 -2.804 1.00 0.00 O ATOM 412 CB VAL A 30 0.857 6.478 -1.230 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.205 7.937 -0.930 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.610 6.336 -1.638 1.00 0.00 C ATOM 0 H VAL A 30 0.847 4.091 -1.826 1.00 0.00 H new ATOM 0 HA VAL A 30 1.506 6.383 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 30 1.007 5.903 -0.316 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.532 8.321 -0.163 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.234 8.000 -0.575 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.097 8.531 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.247 6.752 -0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.782 6.873 -2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.848 5.282 -1.778 1.00 0.00 H new ATOM 424 N TYR A 31 3.783 5.624 -0.989 1.00 0.00 N ATOM 425 CA TYR A 31 5.175 5.830 -0.627 1.00 0.00 C ATOM 426 C TYR A 31 6.094 5.596 -1.828 1.00 0.00 C ATOM 427 O TYR A 31 6.734 6.527 -2.316 1.00 0.00 O ATOM 428 CB TYR A 31 5.489 4.790 0.450 1.00 0.00 C ATOM 429 CG TYR A 31 6.970 4.715 0.830 1.00 0.00 C ATOM 430 CD1 TYR A 31 7.635 5.852 1.241 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.640 3.510 0.761 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.028 5.781 1.598 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.033 3.439 1.118 1.00 0.00 C ATOM 434 CZ TYR A 31 9.658 4.578 1.519 1.00 0.00 C ATOM 435 OH TYR A 31 10.974 4.512 1.856 1.00 0.00 O ATOM 0 H TYR A 31 3.268 5.001 -0.367 1.00 0.00 H new ATOM 0 HA TYR A 31 5.335 6.851 -0.281 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.907 5.019 1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.164 3.810 0.100 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.111 6.795 1.295 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.119 2.620 0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.561 6.663 1.921 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.569 2.503 1.068 1.00 0.00 H new ATOM 0 HH TYR A 31 11.292 3.591 1.753 1.00 0.00 H new ATOM 445 N TYR A 32 6.131 4.348 -2.270 1.00 0.00 N ATOM 446 CA TYR A 32 6.961 3.980 -3.405 1.00 0.00 C ATOM 447 C TYR A 32 6.772 4.961 -4.564 1.00 0.00 C ATOM 448 O TYR A 32 7.746 5.419 -5.159 1.00 0.00 O ATOM 449 CB TYR A 32 6.485 2.594 -3.844 1.00 0.00 C ATOM 450 CG TYR A 32 6.939 1.459 -2.923 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.260 1.375 -2.531 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.028 0.520 -2.483 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.687 0.308 -1.664 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.455 -0.547 -1.617 1.00 0.00 C ATOM 455 CZ TYR A 32 7.763 -0.601 -1.250 1.00 0.00 C ATOM 456 OH TYR A 32 8.167 -1.609 -0.431 1.00 0.00 O ATOM 0 H TYR A 32 5.600 3.578 -1.863 1.00 0.00 H new ATOM 0 HA TYR A 32 8.015 3.992 -3.129 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.396 2.594 -3.894 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.850 2.398 -4.852 1.00 0.00 H new ATOM 0 HD1 TYR A 32 8.973 2.110 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.994 0.586 -2.789 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.717 0.231 -1.349 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.752 -1.288 -1.266 1.00 0.00 H new ATOM 0 HH TYR A 32 7.402 -2.182 -0.215 1.00 0.00 H new ATOM 466 N THR A 33 5.512 5.255 -4.848 1.00 0.00 N ATOM 467 CA THR A 33 5.183 6.174 -5.925 1.00 0.00 C ATOM 468 C THR A 33 5.180 7.616 -5.414 1.00 0.00 C ATOM 469 O THR A 33 4.672 8.514 -6.082 1.00 0.00 O ATOM 470 CB THR A 33 3.844 5.739 -6.525 1.00 0.00 C ATOM 471 OG1 THR A 33 2.887 6.091 -5.529 1.00 0.00 O ATOM 472 CG2 THR A 33 3.720 4.219 -6.640 1.00 0.00 C ATOM 0 H THR A 33 4.707 4.874 -4.352 1.00 0.00 H new ATOM 0 HA THR A 33 5.935 6.144 -6.714 1.00 0.00 H new ATOM 0 HB THR A 33 3.725 6.188 -7.511 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.920 5.438 -4.799 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.752 3.965 -7.071 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.515 3.837 -7.281 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.805 3.771 -5.650 1.00 0.00 H new ATOM 480 N GLY A 34 5.754 7.792 -4.232 1.00 0.00 N ATOM 481 CA GLY A 34 5.824 9.109 -3.624 1.00 0.00 C ATOM 482 C GLY A 34 4.549 9.909 -3.898 1.00 0.00 C ATOM 483 O GLY A 34 4.611 11.031 -4.398 1.00 0.00 O ATOM 0 H GLY A 34 6.174 7.044 -3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.971 9.009 -2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.687 9.648 -4.015 1.00 0.00 H new ATOM 487 N ASN A 35 3.422 9.300 -3.558 1.00 0.00 N ATOM 488 CA ASN A 35 2.134 9.941 -3.762 1.00 0.00 C ATOM 489 C ASN A 35 2.146 10.687 -5.097 1.00 0.00 C ATOM 490 O ASN A 35 1.849 11.879 -5.149 1.00 0.00 O ATOM 491 CB ASN A 35 1.844 10.956 -2.655 1.00 0.00 C ATOM 492 CG ASN A 35 2.984 11.968 -2.526 1.00 0.00 C ATOM 493 OD1 ASN A 35 3.630 11.909 -1.365 1.00 0.00 O flip ATOM 494 ND2 ASN A 35 3.260 12.749 -3.421 1.00 0.00 N flip ATOM 0 H ASN A 35 3.374 8.370 -3.143 1.00 0.00 H new ATOM 0 HA ASN A 35 1.366 9.167 -3.752 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.912 11.478 -2.871 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.706 10.436 -1.707 1.00 0.00 H new ATOM 0 HD21 ASN A 35 2.723 12.741 -4.288 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.028 13.410 -3.302 1.00 0.00 H new ATOM 501 N SER A 36 2.491 9.953 -6.145 1.00 0.00 N ATOM 502 CA SER A 36 2.546 10.531 -7.478 1.00 0.00 C ATOM 503 C SER A 36 1.178 10.416 -8.154 1.00 0.00 C ATOM 504 O SER A 36 1.092 10.107 -9.341 1.00 0.00 O ATOM 505 CB SER A 36 3.618 9.849 -8.330 1.00 0.00 C ATOM 506 OG SER A 36 4.928 10.304 -8.004 1.00 0.00 O ATOM 0 H SER A 36 2.735 8.964 -6.098 1.00 0.00 H new ATOM 0 HA SER A 36 2.811 11.584 -7.384 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.563 8.770 -8.187 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.419 10.041 -9.384 1.00 0.00 H new ATOM 0 HG SER A 36 5.257 9.818 -7.219 1.00 0.00 H new ATOM 512 N GLY A 37 0.142 10.672 -7.368 1.00 0.00 N ATOM 513 CA GLY A 37 -1.218 10.602 -7.876 1.00 0.00 C ATOM 514 C GLY A 37 -1.825 9.219 -7.628 1.00 0.00 C ATOM 515 O GLY A 37 -1.173 8.201 -7.854 1.00 0.00 O ATOM 0 H GLY A 37 0.217 10.928 -6.384 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.830 11.364 -7.393 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.223 10.819 -8.944 1.00 0.00 H new ATOM 519 N ALA A 38 -3.066 9.228 -7.166 1.00 0.00 N ATOM 520 CA ALA A 38 -3.769 7.988 -6.884 1.00 0.00 C ATOM 521 C ALA A 38 -3.607 7.034 -8.070 1.00 0.00 C ATOM 522 O ALA A 38 -3.095 5.927 -7.915 1.00 0.00 O ATOM 523 CB ALA A 38 -5.236 8.290 -6.576 1.00 0.00 C ATOM 0 H ALA A 38 -3.603 10.075 -6.980 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.346 7.499 -6.006 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.762 7.359 -6.365 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.298 8.947 -5.708 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.695 8.779 -7.435 1.00 0.00 H new ATOM 529 N GLU A 39 -4.053 7.500 -9.228 1.00 0.00 N ATOM 530 CA GLU A 39 -3.964 6.703 -10.439 1.00 0.00 C ATOM 531 C GLU A 39 -2.632 5.951 -10.483 1.00 0.00 C ATOM 532 O GLU A 39 -2.610 4.724 -10.567 1.00 0.00 O ATOM 533 CB GLU A 39 -4.143 7.575 -11.683 1.00 0.00 C ATOM 534 CG GLU A 39 -5.546 7.412 -12.270 1.00 0.00 C ATOM 535 CD GLU A 39 -5.607 6.217 -13.223 1.00 0.00 C ATOM 536 OE1 GLU A 39 -5.664 5.080 -12.706 1.00 0.00 O ATOM 537 OE2 GLU A 39 -5.595 6.467 -14.448 1.00 0.00 O ATOM 0 H GLU A 39 -4.477 8.419 -9.353 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.772 5.971 -10.429 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.972 8.620 -11.426 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.398 7.304 -12.431 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.267 7.276 -11.464 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.829 8.320 -12.802 1.00 0.00 H new ATOM 544 N ALA A 40 -1.553 6.718 -10.424 1.00 0.00 N ATOM 545 CA ALA A 40 -0.221 6.140 -10.457 1.00 0.00 C ATOM 546 C ALA A 40 -0.089 5.111 -9.332 1.00 0.00 C ATOM 547 O ALA A 40 0.069 3.919 -9.591 1.00 0.00 O ATOM 548 CB ALA A 40 0.822 7.255 -10.353 1.00 0.00 C ATOM 0 H ALA A 40 -1.575 7.735 -10.354 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.050 5.621 -11.400 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.822 6.821 -10.378 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.704 7.943 -11.190 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.684 7.796 -9.417 1.00 0.00 H new ATOM 554 N ALA A 41 -0.158 5.610 -8.106 1.00 0.00 N ATOM 555 CA ALA A 41 -0.048 4.749 -6.941 1.00 0.00 C ATOM 556 C ALA A 41 -0.825 3.455 -7.193 1.00 0.00 C ATOM 557 O ALA A 41 -0.290 2.362 -7.019 1.00 0.00 O ATOM 558 CB ALA A 41 -0.547 5.498 -5.704 1.00 0.00 C ATOM 0 H ALA A 41 -0.289 6.599 -7.895 1.00 0.00 H new ATOM 0 HA ALA A 41 0.992 4.478 -6.760 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.465 4.852 -4.830 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.057 6.393 -5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.589 5.783 -5.847 1.00 0.00 H new ATOM 564 N MET A 42 -2.075 3.623 -7.598 1.00 0.00 N ATOM 565 CA MET A 42 -2.932 2.483 -7.875 1.00 0.00 C ATOM 566 C MET A 42 -2.209 1.454 -8.747 1.00 0.00 C ATOM 567 O MET A 42 -2.115 0.282 -8.382 1.00 0.00 O ATOM 568 CB MET A 42 -4.199 2.957 -8.590 1.00 0.00 C ATOM 569 CG MET A 42 -5.451 2.558 -7.807 1.00 0.00 C ATOM 570 SD MET A 42 -6.860 2.494 -8.901 1.00 0.00 S ATOM 571 CE MET A 42 -6.463 1.023 -9.831 1.00 0.00 C ATOM 0 H MET A 42 -2.515 4.532 -7.741 1.00 0.00 H new ATOM 0 HA MET A 42 -3.194 2.011 -6.928 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.170 4.040 -8.710 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.239 2.527 -9.591 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.301 1.586 -7.336 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.634 3.275 -7.007 1.00 0.00 H new ATOM 0 HE1 MET A 42 -6.668 1.194 -10.888 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.408 0.783 -9.700 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.071 0.192 -9.474 1.00 0.00 H new ATOM 581 N ASN A 43 -1.716 1.928 -9.881 1.00 0.00 N ATOM 582 CA ASN A 43 -1.005 1.064 -10.807 1.00 0.00 C ATOM 583 C ASN A 43 -0.034 0.176 -10.027 1.00 0.00 C ATOM 584 O ASN A 43 -0.031 -1.043 -10.193 1.00 0.00 O ATOM 585 CB ASN A 43 -0.192 1.883 -11.812 1.00 0.00 C ATOM 586 CG ASN A 43 -0.479 1.434 -13.246 1.00 0.00 C ATOM 587 OD1 ASN A 43 -0.719 0.270 -13.523 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.441 2.418 -14.139 1.00 0.00 N ATOM 0 H ASN A 43 -1.795 2.900 -10.180 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.742 0.465 -11.342 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.432 2.941 -11.703 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.871 1.774 -11.599 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.619 2.220 -15.124 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.234 3.371 -13.839 1.00 0.00 H new ATOM 595 N TRP A 44 0.767 0.821 -9.191 1.00 0.00 N ATOM 596 CA TRP A 44 1.740 0.105 -8.384 1.00 0.00 C ATOM 597 C TRP A 44 1.004 -1.001 -7.627 1.00 0.00 C ATOM 598 O TRP A 44 1.469 -2.139 -7.575 1.00 0.00 O ATOM 599 CB TRP A 44 2.496 1.062 -7.460 1.00 0.00 C ATOM 600 CG TRP A 44 3.532 0.376 -6.567 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.859 0.317 -6.738 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.270 -0.351 -5.348 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.470 -0.391 -5.724 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.472 -0.811 -4.851 1.00 0.00 C ATOM 605 CE3 TRP A 44 2.057 -0.611 -4.687 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.580 -1.558 -3.672 1.00 0.00 C ATOM 607 CZ3 TRP A 44 2.181 -1.360 -3.510 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.384 -1.830 -2.997 1.00 0.00 C ATOM 0 H TRP A 44 0.762 1.832 -9.055 1.00 0.00 H new ATOM 0 HA TRP A 44 2.502 -0.353 -9.014 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.997 1.817 -8.067 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.777 1.585 -6.829 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.385 0.768 -7.567 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.469 -0.573 -5.631 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.105 -0.261 -5.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.534 -1.905 -3.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.278 -1.588 -2.963 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.396 -2.403 -2.081 1.00 0.00 H new ATOM 619 N VAL A 45 -0.133 -0.629 -7.057 1.00 0.00 N ATOM 620 CA VAL A 45 -0.939 -1.576 -6.305 1.00 0.00 C ATOM 621 C VAL A 45 -1.403 -2.697 -7.237 1.00 0.00 C ATOM 622 O VAL A 45 -1.129 -3.870 -6.987 1.00 0.00 O ATOM 623 CB VAL A 45 -2.098 -0.849 -5.620 1.00 0.00 C ATOM 624 CG1 VAL A 45 -2.971 -1.829 -4.834 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.584 0.273 -4.717 1.00 0.00 C ATOM 0 H VAL A 45 -0.515 0.316 -7.101 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.348 -2.036 -5.513 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.716 -0.397 -6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.787 -1.287 -4.357 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.380 -2.577 -5.513 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.368 -2.322 -4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.428 0.774 -4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.933 -0.147 -3.950 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.024 0.993 -5.314 1.00 0.00 H new ATOM 635 N MET A 46 -2.099 -2.297 -8.291 1.00 0.00 N ATOM 636 CA MET A 46 -2.604 -3.254 -9.261 1.00 0.00 C ATOM 637 C MET A 46 -1.513 -4.241 -9.677 1.00 0.00 C ATOM 638 O MET A 46 -1.809 -5.350 -10.119 1.00 0.00 O ATOM 639 CB MET A 46 -3.116 -2.508 -10.495 1.00 0.00 C ATOM 640 CG MET A 46 -4.172 -1.470 -10.110 1.00 0.00 C ATOM 641 SD MET A 46 -5.401 -2.214 -9.051 1.00 0.00 S ATOM 642 CE MET A 46 -5.419 -1.029 -7.716 1.00 0.00 C ATOM 0 H MET A 46 -2.325 -1.323 -8.495 1.00 0.00 H new ATOM 0 HA MET A 46 -3.418 -3.815 -8.801 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.284 -2.016 -10.998 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.541 -3.219 -11.204 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.700 -0.631 -9.599 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.646 -1.071 -11.007 1.00 0.00 H new ATOM 0 HE1 MET A 46 -5.109 -1.517 -6.792 1.00 0.00 H new ATOM 0 HE2 MET A 46 -4.732 -0.214 -7.944 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.427 -0.632 -7.596 1.00 0.00 H new ATOM 652 N SER A 47 -0.272 -3.803 -9.521 1.00 0.00 N ATOM 653 CA SER A 47 0.866 -4.634 -9.875 1.00 0.00 C ATOM 654 C SER A 47 1.332 -5.430 -8.655 1.00 0.00 C ATOM 655 O SER A 47 1.860 -6.532 -8.793 1.00 0.00 O ATOM 656 CB SER A 47 2.015 -3.789 -10.429 1.00 0.00 C ATOM 657 OG SER A 47 2.464 -4.263 -11.695 1.00 0.00 O ATOM 0 H SER A 47 -0.030 -2.883 -9.154 1.00 0.00 H new ATOM 0 HA SER A 47 0.553 -5.328 -10.655 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.690 -2.753 -10.524 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.845 -3.799 -9.723 1.00 0.00 H new ATOM 0 HG SER A 47 3.196 -3.696 -12.015 1.00 0.00 H new ATOM 663 N HIS A 48 1.120 -4.841 -7.488 1.00 0.00 N ATOM 664 CA HIS A 48 1.513 -5.481 -6.244 1.00 0.00 C ATOM 665 C HIS A 48 0.409 -6.437 -5.788 1.00 0.00 C ATOM 666 O HIS A 48 0.639 -7.638 -5.653 1.00 0.00 O ATOM 667 CB HIS A 48 1.868 -4.436 -5.183 1.00 0.00 C ATOM 668 CG HIS A 48 3.334 -4.078 -5.140 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.184 -4.517 -4.140 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.091 -3.321 -5.985 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.395 -4.038 -4.381 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.336 -3.296 -5.524 1.00 0.00 N ATOM 0 H HIS A 48 0.681 -3.927 -7.377 1.00 0.00 H new ATOM 0 HA HIS A 48 2.415 -6.072 -6.404 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.289 -3.532 -5.371 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.567 -4.810 -4.204 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.738 -2.826 -6.878 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.275 -4.206 -3.778 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.119 -2.803 -5.954 1.00 0.00 H new ATOM 680 N MET A 49 -0.767 -5.868 -5.564 1.00 0.00 N ATOM 681 CA MET A 49 -1.907 -6.655 -5.126 1.00 0.00 C ATOM 682 C MET A 49 -2.027 -7.947 -5.938 1.00 0.00 C ATOM 683 O MET A 49 -2.592 -8.931 -5.465 1.00 0.00 O ATOM 684 CB MET A 49 -3.187 -5.832 -5.286 1.00 0.00 C ATOM 685 CG MET A 49 -3.394 -5.416 -6.744 1.00 0.00 C ATOM 686 SD MET A 49 -5.023 -5.899 -7.291 1.00 0.00 S ATOM 687 CE MET A 49 -4.589 -7.141 -8.497 1.00 0.00 C ATOM 0 H MET A 49 -0.954 -4.872 -5.678 1.00 0.00 H new ATOM 0 HA MET A 49 -1.761 -6.918 -4.078 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.043 -6.415 -4.946 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.134 -4.945 -4.655 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.273 -4.337 -6.844 1.00 0.00 H new ATOM 0 HG3 MET A 49 -2.637 -5.882 -7.375 1.00 0.00 H new ATOM 0 HE1 MET A 49 -5.338 -7.157 -9.289 1.00 0.00 H new ATOM 0 HE2 MET A 49 -3.614 -6.908 -8.925 1.00 0.00 H new ATOM 0 HE3 MET A 49 -4.550 -8.118 -8.015 1.00 0.00 H new ATOM 697 N ASP A 50 -1.484 -7.901 -7.146 1.00 0.00 N ATOM 698 CA ASP A 50 -1.523 -9.055 -8.028 1.00 0.00 C ATOM 699 C ASP A 50 -1.017 -10.285 -7.273 1.00 0.00 C ATOM 700 O ASP A 50 -1.334 -11.416 -7.638 1.00 0.00 O ATOM 701 CB ASP A 50 -0.623 -8.846 -9.248 1.00 0.00 C ATOM 702 CG ASP A 50 -0.688 -9.958 -10.297 1.00 0.00 C ATOM 703 OD1 ASP A 50 -1.822 -10.281 -10.712 1.00 0.00 O ATOM 704 OD2 ASP A 50 0.398 -10.459 -10.660 1.00 0.00 O ATOM 0 H ASP A 50 -1.015 -7.083 -7.534 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.553 -9.193 -8.358 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.893 -7.903 -9.723 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.408 -8.748 -8.908 1.00 0.00 H new ATOM 709 N ASP A 51 -0.238 -10.023 -6.233 1.00 0.00 N ATOM 710 CA ASP A 51 0.315 -11.096 -5.424 1.00 0.00 C ATOM 711 C ASP A 51 -0.275 -11.021 -4.014 1.00 0.00 C ATOM 712 O ASP A 51 -0.710 -9.958 -3.575 1.00 0.00 O ATOM 713 CB ASP A 51 1.835 -10.969 -5.307 1.00 0.00 C ATOM 714 CG ASP A 51 2.634 -11.984 -6.127 1.00 0.00 C ATOM 715 OD1 ASP A 51 1.982 -12.760 -6.860 1.00 0.00 O ATOM 716 OD2 ASP A 51 3.877 -11.962 -6.003 1.00 0.00 O ATOM 0 H ASP A 51 0.023 -9.084 -5.932 1.00 0.00 H new ATOM 0 HA ASP A 51 0.068 -12.043 -5.904 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.125 -9.965 -5.617 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.113 -11.072 -4.258 1.00 0.00 H new ATOM 721 N PRO A 52 -0.272 -12.194 -3.327 1.00 0.00 N ATOM 722 CA PRO A 52 -0.802 -12.272 -1.976 1.00 0.00 C ATOM 723 C PRO A 52 0.164 -11.640 -0.971 1.00 0.00 C ATOM 724 O PRO A 52 -0.177 -11.467 0.198 1.00 0.00 O ATOM 725 CB PRO A 52 -1.032 -13.754 -1.728 1.00 0.00 C ATOM 726 CG PRO A 52 -0.193 -14.485 -2.764 1.00 0.00 C ATOM 727 CD PRO A 52 0.235 -13.474 -3.815 1.00 0.00 C ATOM 0 HA PRO A 52 -1.730 -11.713 -1.855 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.734 -14.032 -0.717 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.087 -14.008 -1.830 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.679 -14.941 -2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -0.768 -15.291 -3.221 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.319 -13.454 -3.927 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.182 -13.718 -4.792 1.00 0.00 H new ATOM 735 N ASP A 53 1.350 -11.314 -1.463 1.00 0.00 N ATOM 736 CA ASP A 53 2.367 -10.706 -0.623 1.00 0.00 C ATOM 737 C ASP A 53 2.260 -9.183 -0.722 1.00 0.00 C ATOM 738 O ASP A 53 3.251 -8.475 -0.552 1.00 0.00 O ATOM 739 CB ASP A 53 3.771 -11.111 -1.076 1.00 0.00 C ATOM 740 CG ASP A 53 4.253 -10.441 -2.364 1.00 0.00 C ATOM 741 OD1 ASP A 53 3.420 -9.752 -2.992 1.00 0.00 O ATOM 742 OD2 ASP A 53 5.444 -10.634 -2.693 1.00 0.00 O ATOM 0 H ASP A 53 1.629 -11.460 -2.433 1.00 0.00 H new ATOM 0 HA ASP A 53 2.206 -11.046 0.400 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.475 -10.878 -0.277 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.794 -12.192 -1.216 1.00 0.00 H new ATOM 747 N PHE A 54 1.047 -8.723 -0.996 1.00 0.00 N ATOM 748 CA PHE A 54 0.798 -7.297 -1.119 1.00 0.00 C ATOM 749 C PHE A 54 0.370 -6.697 0.222 1.00 0.00 C ATOM 750 O PHE A 54 0.885 -5.660 0.635 1.00 0.00 O ATOM 751 CB PHE A 54 -0.341 -7.128 -2.127 1.00 0.00 C ATOM 752 CG PHE A 54 -1.041 -5.769 -2.052 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.323 -4.625 -2.211 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.381 -5.706 -1.828 1.00 0.00 C ATOM 755 CE1 PHE A 54 -0.973 -3.364 -2.142 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.031 -4.446 -1.759 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.313 -3.301 -1.917 1.00 0.00 C ATOM 0 H PHE A 54 0.227 -9.313 -1.136 1.00 0.00 H new ATOM 0 HA PHE A 54 1.706 -6.787 -1.441 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.054 -7.267 -3.133 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.078 -7.914 -1.963 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.741 -4.675 -2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.951 -6.615 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.403 -2.455 -2.268 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.095 -4.396 -1.581 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.807 -2.342 -1.864 1.00 0.00 H new ATOM 767 N ALA A 55 -0.569 -7.376 0.865 1.00 0.00 N ATOM 768 CA ALA A 55 -1.072 -6.924 2.150 1.00 0.00 C ATOM 769 C ALA A 55 0.085 -6.848 3.148 1.00 0.00 C ATOM 770 O ALA A 55 0.069 -6.026 4.063 1.00 0.00 O ATOM 771 CB ALA A 55 -2.187 -7.859 2.620 1.00 0.00 C ATOM 0 H ALA A 55 -0.994 -8.236 0.519 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.499 -5.925 2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.564 -7.519 3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.997 -7.854 1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.795 -8.871 2.720 1.00 0.00 H new ATOM 777 N ASN A 56 1.062 -7.718 2.939 1.00 0.00 N ATOM 778 CA ASN A 56 2.225 -7.761 3.809 1.00 0.00 C ATOM 779 C ASN A 56 2.731 -6.337 4.047 1.00 0.00 C ATOM 780 O ASN A 56 2.493 -5.445 3.234 1.00 0.00 O ATOM 781 CB ASN A 56 3.360 -8.565 3.172 1.00 0.00 C ATOM 782 CG ASN A 56 2.841 -9.883 2.594 1.00 0.00 C ATOM 783 OD1 ASN A 56 1.655 -10.169 2.600 1.00 0.00 O ATOM 784 ND2 ASN A 56 3.792 -10.667 2.095 1.00 0.00 N ATOM 0 H ASN A 56 1.072 -8.399 2.180 1.00 0.00 H new ATOM 0 HA ASN A 56 1.929 -8.235 4.745 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.828 -7.977 2.383 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.129 -8.768 3.917 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.547 -11.568 1.685 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.766 -10.367 2.122 1.00 0.00 H new ATOM 791 N PRO A 57 3.439 -6.163 5.196 1.00 0.00 N ATOM 792 CA PRO A 57 3.980 -4.862 5.551 1.00 0.00 C ATOM 793 C PRO A 57 5.209 -4.529 4.703 1.00 0.00 C ATOM 794 O PRO A 57 5.518 -5.239 3.746 1.00 0.00 O ATOM 795 CB PRO A 57 4.292 -4.958 7.036 1.00 0.00 C ATOM 796 CG PRO A 57 4.350 -6.443 7.354 1.00 0.00 C ATOM 797 CD PRO A 57 3.741 -7.195 6.182 1.00 0.00 C ATOM 0 HA PRO A 57 3.281 -4.048 5.355 1.00 0.00 H new ATOM 0 HB2 PRO A 57 5.239 -4.471 7.268 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.524 -4.461 7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.381 -6.759 7.516 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.803 -6.659 8.272 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.435 -7.934 5.782 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.841 -7.732 6.481 1.00 0.00 H new