USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 421 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 52 THR OG1 : rot 150:sc= -0.756 USER MOD Set 1.2: A 61 THR OG1 : rot 180:sc= -0.0514 USER MOD Set 2.1: A 57 THR OG1 : rot 180:sc= -0.0503 USER MOD Set 2.2: A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -87:sc= 0.00772 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -16:sc= 0.652 USER MOD Single : A 33 THR OG1 : rot -110:sc= -0.113 USER MOD Single : A 36 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0562) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -1.57 K(o=-1.6,f=-0.84) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 45 ASN : amide:sc= -3.13! C(o=-3.1!,f=-4.8!) USER MOD Single : A 53 TYR OH : rot 111:sc= 0.0379 USER MOD Single : A 58 LYS NZ :NH3+ -118:sc= 1.05 (180deg=-0.0737) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 9 -9.047 -19.441 1.588 1.00 25.22 N ATOM 2 CA MET A 9 -10.122 -19.897 2.462 1.00 55.22 C ATOM 3 C MET A 9 -10.563 -18.783 3.407 1.00 2.22 C ATOM 4 O MET A 9 -9.752 -17.962 3.837 1.00 44.42 O ATOM 5 CB MET A 9 -9.669 -21.116 3.268 1.00 70.33 C ATOM 6 CG MET A 9 -9.624 -22.400 2.456 1.00 65.01 C ATOM 7 SD MET A 9 -9.532 -23.873 3.489 1.00 62.51 S ATOM 8 CE MET A 9 -10.581 -24.998 2.571 1.00 44.12 C ATOM 0 HA MET A 9 -10.971 -20.178 1.838 1.00 55.22 H new ATOM 0 HB2 MET A 9 -8.679 -20.921 3.680 1.00 70.33 H new ATOM 0 HB3 MET A 9 -10.344 -21.254 4.113 1.00 70.33 H new ATOM 0 HG2 MET A 9 -10.512 -22.458 1.826 1.00 65.01 H new ATOM 0 HG3 MET A 9 -8.762 -22.374 1.790 1.00 65.01 H new ATOM 0 HE1 MET A 9 -10.624 -25.957 3.086 1.00 44.12 H new ATOM 0 HE2 MET A 9 -11.585 -24.580 2.497 1.00 44.12 H new ATOM 0 HE3 MET A 9 -10.173 -25.142 1.571 1.00 44.12 H new ATOM 18 N THR A 10 -11.853 -18.760 3.725 1.00 45.20 N ATOM 19 CA THR A 10 -12.403 -17.747 4.617 1.00 61.31 C ATOM 20 C THR A 10 -12.151 -18.105 6.078 1.00 34.02 C ATOM 21 O THR A 10 -12.248 -19.268 6.467 1.00 71.22 O ATOM 22 CB THR A 10 -13.917 -17.566 4.398 1.00 42.22 C ATOM 23 OG1 THR A 10 -14.227 -17.683 3.006 1.00 75.33 O ATOM 24 CG2 THR A 10 -14.380 -16.212 4.915 1.00 3.24 C ATOM 0 H THR A 10 -12.537 -19.432 3.378 1.00 45.20 H new ATOM 0 HA THR A 10 -11.896 -16.811 4.382 1.00 61.31 H new ATOM 0 HB THR A 10 -14.439 -18.346 4.952 1.00 42.22 H new ATOM 0 HG1 THR A 10 -14.131 -16.808 2.575 1.00 75.33 H new ATOM 0 HG21 THR A 10 -15.452 -16.107 4.750 1.00 3.24 H new ATOM 0 HG22 THR A 10 -14.168 -16.138 5.982 1.00 3.24 H new ATOM 0 HG23 THR A 10 -13.852 -15.420 4.385 1.00 3.24 H new ATOM 32 N PHE A 11 -11.827 -17.097 6.881 1.00 45.22 N ATOM 33 CA PHE A 11 -11.561 -17.307 8.300 1.00 71.20 C ATOM 34 C PHE A 11 -12.383 -16.345 9.155 1.00 71.13 C ATOM 35 O PHE A 11 -13.023 -15.430 8.638 1.00 43.45 O ATOM 36 CB PHE A 11 -10.072 -17.123 8.594 1.00 21.33 C ATOM 37 CG PHE A 11 -9.279 -18.396 8.499 1.00 74.31 C ATOM 38 CD1 PHE A 11 -9.433 -19.395 9.446 1.00 70.32 C ATOM 39 CD2 PHE A 11 -8.382 -18.593 7.462 1.00 43.32 C ATOM 40 CE1 PHE A 11 -8.707 -20.568 9.361 1.00 3.44 C ATOM 41 CE2 PHE A 11 -7.654 -19.765 7.371 1.00 63.33 C ATOM 42 CZ PHE A 11 -7.815 -20.753 8.323 1.00 4.11 C ATOM 0 H PHE A 11 -11.742 -16.128 6.574 1.00 45.22 H new ATOM 0 HA PHE A 11 -11.850 -18.327 8.552 1.00 71.20 H new ATOM 0 HB2 PHE A 11 -9.659 -16.395 7.896 1.00 21.33 H new ATOM 0 HB3 PHE A 11 -9.956 -16.706 9.595 1.00 21.33 H new ATOM 0 HD1 PHE A 11 -10.129 -19.256 10.260 1.00 70.32 H new ATOM 0 HD2 PHE A 11 -8.250 -17.823 6.716 1.00 43.32 H new ATOM 0 HE1 PHE A 11 -8.837 -21.339 10.106 1.00 3.44 H new ATOM 0 HE2 PHE A 11 -6.960 -19.908 6.556 1.00 63.33 H new ATOM 0 HZ PHE A 11 -7.245 -21.668 8.256 1.00 4.11 H new ATOM 52 N LYS A 12 -12.358 -16.562 10.466 1.00 2.21 N ATOM 53 CA LYS A 12 -13.099 -15.716 11.394 1.00 21.43 C ATOM 54 C LYS A 12 -12.245 -15.365 12.609 1.00 33.24 C ATOM 55 O LYS A 12 -11.850 -16.242 13.378 1.00 44.41 O ATOM 56 CB LYS A 12 -14.381 -16.419 11.845 1.00 14.14 C ATOM 57 CG LYS A 12 -15.400 -15.483 12.472 1.00 54.40 C ATOM 58 CD LYS A 12 -16.334 -14.895 11.427 1.00 33.22 C ATOM 59 CE LYS A 12 -17.696 -14.566 12.018 1.00 11.53 C ATOM 60 NZ LYS A 12 -18.581 -13.888 11.031 1.00 71.25 N1+ ATOM 0 H LYS A 12 -11.833 -17.316 10.909 1.00 2.21 H new ATOM 0 HA LYS A 12 -13.361 -14.793 10.876 1.00 21.43 H new ATOM 0 HB2 LYS A 12 -14.835 -16.914 10.987 1.00 14.14 H new ATOM 0 HB3 LYS A 12 -14.125 -17.198 12.564 1.00 14.14 H new ATOM 0 HG2 LYS A 12 -15.982 -16.024 13.218 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -14.883 -14.678 12.994 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -15.890 -13.992 11.008 1.00 33.22 H new ATOM 0 HD3 LYS A 12 -16.454 -15.602 10.606 1.00 33.22 H new ATOM 0 HE2 LYS A 12 -18.173 -15.483 12.363 1.00 11.53 H new ATOM 0 HE3 LYS A 12 -17.568 -13.926 12.891 1.00 11.53 H new ATOM 0 HZ1 LYS A 12 -19.499 -13.681 11.473 1.00 71.25 H new ATOM 0 HZ2 LYS A 12 -18.138 -13.000 10.720 1.00 71.25 H new ATOM 0 HZ3 LYS A 12 -18.725 -14.509 10.209 1.00 71.25 H new ATOM 74 N LEU A 13 -11.966 -14.077 12.777 1.00 15.12 N ATOM 75 CA LEU A 13 -11.160 -13.609 13.900 1.00 30.32 C ATOM 76 C LEU A 13 -11.958 -12.656 14.783 1.00 54.04 C ATOM 77 O LEU A 13 -12.207 -11.509 14.410 1.00 14.41 O ATOM 78 CB LEU A 13 -9.896 -12.914 13.391 1.00 23.33 C ATOM 79 CG LEU A 13 -8.714 -12.877 14.360 1.00 71.13 C ATOM 80 CD1 LEU A 13 -7.411 -12.657 13.607 1.00 2.24 C ATOM 81 CD2 LEU A 13 -8.916 -11.791 15.408 1.00 33.20 C ATOM 0 H LEU A 13 -12.286 -13.338 12.150 1.00 15.12 H new ATOM 0 HA LEU A 13 -10.875 -14.475 14.497 1.00 30.32 H new ATOM 0 HB2 LEU A 13 -9.575 -13.412 12.476 1.00 23.33 H new ATOM 0 HB3 LEU A 13 -10.152 -11.889 13.122 1.00 23.33 H new ATOM 0 HG LEU A 13 -8.657 -13.839 14.869 1.00 71.13 H new ATOM 0 HD11 LEU A 13 -6.582 -12.634 14.314 1.00 2.24 H new ATOM 0 HD12 LEU A 13 -7.260 -13.470 12.897 1.00 2.24 H new ATOM 0 HD13 LEU A 13 -7.457 -11.710 13.070 1.00 2.24 H new ATOM 0 HD21 LEU A 13 -8.065 -11.780 16.089 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -9.000 -10.822 14.916 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -9.828 -11.993 15.970 1.00 33.20 H new ATOM 93 N ILE A 14 -12.355 -13.137 15.956 1.00 42.13 N ATOM 94 CA ILE A 14 -13.123 -12.327 16.894 1.00 22.53 C ATOM 95 C ILE A 14 -12.226 -11.328 17.619 1.00 20.35 C ATOM 96 O ILE A 14 -11.189 -11.697 18.170 1.00 31.15 O ATOM 97 CB ILE A 14 -13.845 -13.202 17.935 1.00 63.32 C ATOM 98 CG1 ILE A 14 -14.738 -14.231 17.238 1.00 53.10 C ATOM 99 CG2 ILE A 14 -14.663 -12.335 18.879 1.00 12.25 C ATOM 100 CD1 ILE A 14 -15.789 -13.612 16.345 1.00 23.21 C ATOM 0 H ILE A 14 -12.158 -14.084 16.280 1.00 42.13 H new ATOM 0 HA ILE A 14 -13.867 -11.786 16.309 1.00 22.53 H new ATOM 0 HB ILE A 14 -13.097 -13.736 18.521 1.00 63.32 H new ATOM 0 HG12 ILE A 14 -14.114 -14.898 16.643 1.00 53.10 H new ATOM 0 HG13 ILE A 14 -15.230 -14.844 17.993 1.00 53.10 H new ATOM 0 HG21 ILE A 14 -15.168 -12.968 19.609 1.00 12.25 H new ATOM 0 HG22 ILE A 14 -14.004 -11.638 19.397 1.00 12.25 H new ATOM 0 HG23 ILE A 14 -15.405 -11.776 18.309 1.00 12.25 H new ATOM 0 HD11 ILE A 14 -16.385 -14.400 15.884 1.00 23.21 H new ATOM 0 HD12 ILE A 14 -16.437 -12.967 16.939 1.00 23.21 H new ATOM 0 HD13 ILE A 14 -15.304 -13.022 15.567 1.00 23.21 H new ATOM 112 N ILE A 15 -12.635 -10.065 17.615 1.00 72.01 N ATOM 113 CA ILE A 15 -11.870 -9.013 18.276 1.00 44.34 C ATOM 114 C ILE A 15 -12.365 -8.785 19.700 1.00 3.12 C ATOM 115 O ILE A 15 -13.520 -8.419 19.914 1.00 5.14 O ATOM 116 CB ILE A 15 -11.949 -7.686 17.498 1.00 60.41 C ATOM 117 CG1 ILE A 15 -11.452 -7.881 16.063 1.00 21.24 C ATOM 118 CG2 ILE A 15 -11.139 -6.610 18.203 1.00 55.42 C ATOM 119 CD1 ILE A 15 -11.664 -6.671 15.181 1.00 34.54 C ATOM 0 H ILE A 15 -13.491 -9.744 17.162 1.00 72.01 H new ATOM 0 HA ILE A 15 -10.833 -9.347 18.304 1.00 44.34 H new ATOM 0 HB ILE A 15 -12.990 -7.364 17.462 1.00 60.41 H new ATOM 0 HG12 ILE A 15 -10.389 -8.123 16.085 1.00 21.24 H new ATOM 0 HG13 ILE A 15 -11.965 -8.736 15.622 1.00 21.24 H new ATOM 0 HG21 ILE A 15 -11.205 -5.678 17.641 1.00 55.42 H new ATOM 0 HG22 ILE A 15 -11.534 -6.457 19.207 1.00 55.42 H new ATOM 0 HG23 ILE A 15 -10.097 -6.922 18.267 1.00 55.42 H new ATOM 0 HD11 ILE A 15 -11.288 -6.881 14.179 1.00 34.54 H new ATOM 0 HD12 ILE A 15 -12.728 -6.441 15.129 1.00 34.54 H new ATOM 0 HD13 ILE A 15 -11.128 -5.818 15.598 1.00 34.54 H new ATOM 131 N ASN A 16 -11.483 -9.003 20.669 1.00 60.12 N ATOM 132 CA ASN A 16 -11.830 -8.820 22.073 1.00 11.04 C ATOM 133 C ASN A 16 -10.763 -8.001 22.795 1.00 13.01 C ATOM 134 O ASN A 16 -9.701 -8.515 23.143 1.00 61.40 O ATOM 135 CB ASN A 16 -11.998 -10.176 22.760 1.00 25.41 C ATOM 136 CG ASN A 16 -12.970 -10.119 23.923 1.00 12.13 C ATOM 137 OD1 ASN A 16 -13.111 -9.086 24.579 1.00 15.52 O ATOM 138 ND2 ASN A 16 -13.645 -11.231 24.185 1.00 71.04 N ATOM 0 H ASN A 16 -10.523 -9.307 20.508 1.00 60.12 H new ATOM 0 HA ASN A 16 -12.774 -8.277 22.120 1.00 11.04 H new ATOM 0 HB2 ASN A 16 -12.349 -10.908 22.032 1.00 25.41 H new ATOM 0 HB3 ASN A 16 -11.028 -10.522 23.117 1.00 25.41 H new ATOM 0 HD21 ASN A 16 -14.312 -11.253 24.956 1.00 71.04 H new ATOM 0 HD22 ASN A 16 -13.497 -12.064 23.615 1.00 71.04 H new ATOM 145 N GLY A 17 -11.055 -6.723 23.017 1.00 21.43 N ATOM 146 CA GLY A 17 -10.113 -5.854 23.696 1.00 34.54 C ATOM 147 C GLY A 17 -10.750 -4.561 24.165 1.00 24.01 C ATOM 148 O GLY A 17 -11.967 -4.486 24.337 1.00 42.44 O ATOM 0 H GLY A 17 -11.928 -6.274 22.738 1.00 21.43 H new ATOM 0 HA2 GLY A 17 -9.692 -6.379 24.553 1.00 34.54 H new ATOM 0 HA3 GLY A 17 -9.286 -5.625 23.024 1.00 34.54 H new ATOM 152 N LYS A 18 -9.926 -3.538 24.374 1.00 71.13 N ATOM 153 CA LYS A 18 -10.416 -2.241 24.827 1.00 52.20 C ATOM 154 C LYS A 18 -10.609 -1.292 23.648 1.00 55.11 C ATOM 155 O LYS A 18 -11.700 -0.758 23.440 1.00 12.41 O ATOM 156 CB LYS A 18 -9.440 -1.628 25.834 1.00 24.34 C ATOM 157 CG LYS A 18 -9.068 -2.568 26.968 1.00 63.53 C ATOM 158 CD LYS A 18 -10.217 -2.744 27.947 1.00 1.43 C ATOM 159 CE LYS A 18 -10.185 -1.686 29.039 1.00 70.43 C ATOM 160 NZ LYS A 18 -9.258 -2.056 30.143 1.00 22.11 N1+ ATOM 0 H LYS A 18 -8.916 -3.583 24.237 1.00 71.13 H new ATOM 0 HA LYS A 18 -11.381 -2.393 25.311 1.00 52.20 H new ATOM 0 HB2 LYS A 18 -8.533 -1.326 25.311 1.00 24.34 H new ATOM 0 HB3 LYS A 18 -9.882 -0.724 26.253 1.00 24.34 H new ATOM 0 HG2 LYS A 18 -8.785 -3.538 26.559 1.00 63.53 H new ATOM 0 HG3 LYS A 18 -8.197 -2.178 27.494 1.00 63.53 H new ATOM 0 HD2 LYS A 18 -11.165 -2.687 27.412 1.00 1.43 H new ATOM 0 HD3 LYS A 18 -10.164 -3.735 28.397 1.00 1.43 H new ATOM 0 HE2 LYS A 18 -9.877 -0.732 28.611 1.00 70.43 H new ATOM 0 HE3 LYS A 18 -11.189 -1.547 29.439 1.00 70.43 H new ATOM 0 HZ1 LYS A 18 -9.265 -1.309 30.867 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 -9.566 -2.954 30.568 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 -8.295 -2.164 29.766 1.00 22.11 H new ATOM 174 N THR A 19 -9.545 -1.086 22.878 1.00 41.51 N ATOM 175 CA THR A 19 -9.598 -0.202 21.722 1.00 51.42 C ATOM 176 C THR A 19 -10.482 -0.785 20.624 1.00 1.04 C ATOM 177 O THR A 19 -11.357 -0.103 20.091 1.00 53.32 O ATOM 178 CB THR A 19 -8.193 0.059 21.148 1.00 42.42 C ATOM 179 OG1 THR A 19 -7.356 0.645 22.152 1.00 61.23 O ATOM 180 CG2 THR A 19 -8.263 0.979 19.939 1.00 4.23 C ATOM 0 H THR A 19 -8.636 -1.520 23.035 1.00 41.51 H new ATOM 0 HA THR A 19 -10.023 0.741 22.066 1.00 51.42 H new ATOM 0 HB THR A 19 -7.770 -0.895 20.833 1.00 42.42 H new ATOM 0 HG1 THR A 19 -6.464 0.807 21.780 1.00 61.23 H new ATOM 0 HG21 THR A 19 -7.258 1.148 19.552 1.00 4.23 H new ATOM 0 HG22 THR A 19 -8.877 0.517 19.166 1.00 4.23 H new ATOM 0 HG23 THR A 19 -8.704 1.932 20.232 1.00 4.23 H new ATOM 188 N LEU A 20 -10.245 -2.049 20.291 1.00 34.22 N ATOM 189 CA LEU A 20 -11.021 -2.725 19.256 1.00 63.10 C ATOM 190 C LEU A 20 -12.017 -3.702 19.873 1.00 35.53 C ATOM 191 O LEU A 20 -11.743 -4.317 20.903 1.00 70.32 O ATOM 192 CB LEU A 20 -10.090 -3.466 18.296 1.00 12.42 C ATOM 193 CG LEU A 20 -9.230 -2.590 17.383 1.00 10.52 C ATOM 194 CD1 LEU A 20 -8.320 -3.451 16.520 1.00 42.02 C ATOM 195 CD2 LEU A 20 -10.110 -1.702 16.515 1.00 43.51 C ATOM 0 H LEU A 20 -9.523 -2.626 20.722 1.00 34.22 H new ATOM 0 HA LEU A 20 -11.578 -1.969 18.702 1.00 63.10 H new ATOM 0 HB2 LEU A 20 -9.428 -4.103 18.883 1.00 12.42 H new ATOM 0 HB3 LEU A 20 -10.694 -4.124 17.671 1.00 12.42 H new ATOM 0 HG LEU A 20 -8.605 -1.950 18.006 1.00 10.52 H new ATOM 0 HD11 LEU A 20 -7.716 -2.811 15.877 1.00 42.02 H new ATOM 0 HD12 LEU A 20 -7.666 -4.044 17.160 1.00 42.02 H new ATOM 0 HD13 LEU A 20 -8.925 -4.116 15.904 1.00 42.02 H new ATOM 0 HD21 LEU A 20 -9.482 -1.085 15.872 1.00 43.51 H new ATOM 0 HD22 LEU A 20 -10.760 -2.324 15.900 1.00 43.51 H new ATOM 0 HD23 LEU A 20 -10.719 -1.060 17.151 1.00 43.51 H new ATOM 207 N LYS A 21 -13.174 -3.840 19.234 1.00 21.43 N ATOM 208 CA LYS A 21 -14.211 -4.745 19.716 1.00 21.33 C ATOM 209 C LYS A 21 -15.206 -5.073 18.607 1.00 60.43 C ATOM 210 O LYS A 21 -15.733 -4.178 17.949 1.00 63.44 O ATOM 211 CB LYS A 21 -14.945 -4.123 20.907 1.00 55.53 C ATOM 212 CG LYS A 21 -15.457 -2.719 20.640 1.00 4.33 C ATOM 213 CD LYS A 21 -16.231 -2.172 21.829 1.00 61.32 C ATOM 214 CE LYS A 21 -17.676 -2.643 21.818 1.00 60.53 C ATOM 215 NZ LYS A 21 -18.566 -1.720 22.575 1.00 75.34 N1+ ATOM 0 H LYS A 21 -13.417 -3.337 18.381 1.00 21.43 H new ATOM 0 HA LYS A 21 -13.732 -5.671 20.035 1.00 21.33 H new ATOM 0 HB2 LYS A 21 -15.786 -4.762 21.179 1.00 55.53 H new ATOM 0 HB3 LYS A 21 -14.273 -4.099 21.765 1.00 55.53 H new ATOM 0 HG2 LYS A 21 -14.617 -2.061 20.417 1.00 4.33 H new ATOM 0 HG3 LYS A 21 -16.099 -2.726 19.759 1.00 4.33 H new ATOM 0 HD2 LYS A 21 -15.751 -2.490 22.754 1.00 61.32 H new ATOM 0 HD3 LYS A 21 -16.202 -1.082 21.813 1.00 61.32 H new ATOM 0 HE2 LYS A 21 -18.025 -2.721 20.788 1.00 60.53 H new ATOM 0 HE3 LYS A 21 -17.736 -3.642 22.251 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -19.543 -2.076 22.544 1.00 75.34 H new ATOM 0 HZ2 LYS A 21 -18.249 -1.665 23.564 1.00 75.34 H new ATOM 0 HZ3 LYS A 21 -18.529 -0.773 22.147 1.00 75.34 H new ATOM 229 N GLY A 22 -15.458 -6.363 18.408 1.00 22.24 N ATOM 230 CA GLY A 22 -16.390 -6.786 17.379 1.00 13.53 C ATOM 231 C GLY A 22 -16.036 -8.140 16.797 1.00 12.33 C ATOM 232 O GLY A 22 -15.646 -9.052 17.525 1.00 22.45 O ATOM 0 H GLY A 22 -15.034 -7.122 18.941 1.00 22.24 H new ATOM 0 HA2 GLY A 22 -17.395 -6.826 17.798 1.00 13.53 H new ATOM 0 HA3 GLY A 22 -16.406 -6.044 16.581 1.00 13.53 H new ATOM 236 N GLU A 23 -16.174 -8.272 15.481 1.00 55.04 N ATOM 237 CA GLU A 23 -15.867 -9.525 14.803 1.00 22.00 C ATOM 238 C GLU A 23 -15.876 -9.341 13.288 1.00 41.13 C ATOM 239 O GLU A 23 -16.614 -8.511 12.756 1.00 33.05 O ATOM 240 CB GLU A 23 -16.874 -10.606 15.203 1.00 73.21 C ATOM 241 CG GLU A 23 -18.302 -10.290 14.790 1.00 40.15 C ATOM 242 CD GLU A 23 -18.950 -9.249 15.683 1.00 51.12 C ATOM 243 OE1 GLU A 23 -19.699 -8.400 15.156 1.00 23.04 O ATOM 244 OE2 GLU A 23 -18.708 -9.283 16.908 1.00 74.14 O1- ATOM 0 H GLU A 23 -16.496 -7.526 14.864 1.00 55.04 H new ATOM 0 HA GLU A 23 -14.868 -9.838 15.107 1.00 22.00 H new ATOM 0 HB2 GLU A 23 -16.576 -11.553 14.753 1.00 73.21 H new ATOM 0 HB3 GLU A 23 -16.839 -10.741 16.284 1.00 73.21 H new ATOM 0 HG2 GLU A 23 -18.308 -9.934 13.760 1.00 40.15 H new ATOM 0 HG3 GLU A 23 -18.895 -11.205 14.815 1.00 40.15 H new ATOM 251 N THR A 24 -15.051 -10.122 12.598 1.00 60.32 N ATOM 252 CA THR A 24 -14.962 -10.045 11.145 1.00 25.32 C ATOM 253 C THR A 24 -14.278 -11.280 10.570 1.00 65.41 C ATOM 254 O THR A 24 -13.762 -12.119 11.310 1.00 73.40 O ATOM 255 CB THR A 24 -14.190 -8.790 10.695 1.00 52.33 C ATOM 256 OG1 THR A 24 -14.288 -8.637 9.275 1.00 13.43 O ATOM 257 CG2 THR A 24 -12.727 -8.879 11.101 1.00 52.42 C ATOM 0 H THR A 24 -14.435 -10.815 13.022 1.00 60.32 H new ATOM 0 HA THR A 24 -15.983 -9.989 10.769 1.00 25.32 H new ATOM 0 HB THR A 24 -14.634 -7.923 11.185 1.00 52.33 H new ATOM 0 HG1 THR A 24 -13.796 -7.836 8.998 1.00 13.43 H new ATOM 0 HG21 THR A 24 -12.203 -7.982 10.772 1.00 52.42 H new ATOM 0 HG22 THR A 24 -12.655 -8.965 12.185 1.00 52.42 H new ATOM 0 HG23 THR A 24 -12.273 -9.755 10.637 1.00 52.42 H new ATOM 265 N THR A 25 -14.279 -11.389 9.245 1.00 73.42 N ATOM 266 CA THR A 25 -13.659 -12.522 8.571 1.00 54.14 C ATOM 267 C THR A 25 -12.447 -12.083 7.758 1.00 20.24 C ATOM 268 O THR A 25 -12.171 -10.890 7.629 1.00 21.12 O ATOM 269 CB THR A 25 -14.657 -13.234 7.637 1.00 10.51 C ATOM 270 OG1 THR A 25 -15.197 -12.301 6.694 1.00 15.43 O ATOM 271 CG2 THR A 25 -15.787 -13.867 8.435 1.00 35.12 C ATOM 0 H THR A 25 -14.703 -10.706 8.618 1.00 73.42 H new ATOM 0 HA THR A 25 -13.340 -13.216 9.349 1.00 54.14 H new ATOM 0 HB THR A 25 -14.124 -14.021 7.104 1.00 10.51 H new ATOM 0 HG1 THR A 25 -15.829 -12.762 6.103 1.00 15.43 H new ATOM 0 HG21 THR A 25 -16.479 -14.364 7.755 1.00 35.12 H new ATOM 0 HG22 THR A 25 -15.376 -14.598 9.132 1.00 35.12 H new ATOM 0 HG23 THR A 25 -16.317 -13.094 8.991 1.00 35.12 H new ATOM 279 N THR A 26 -11.723 -13.055 7.211 1.00 34.41 N ATOM 280 CA THR A 26 -10.538 -12.768 6.413 1.00 23.42 C ATOM 281 C THR A 26 -10.205 -13.933 5.487 1.00 1.43 C ATOM 282 O THR A 26 -9.991 -15.057 5.942 1.00 70.12 O ATOM 283 CB THR A 26 -9.318 -12.471 7.303 1.00 73.24 C ATOM 284 OG1 THR A 26 -9.612 -11.384 8.190 1.00 42.35 O ATOM 285 CG2 THR A 26 -8.101 -12.126 6.458 1.00 5.44 C ATOM 0 H THR A 26 -11.937 -14.048 7.306 1.00 34.41 H new ATOM 0 HA THR A 26 -10.766 -11.885 5.816 1.00 23.42 H new ATOM 0 HB THR A 26 -9.095 -13.365 7.884 1.00 73.24 H new ATOM 0 HG1 THR A 26 -10.404 -10.904 7.868 1.00 42.35 H new ATOM 0 HG21 THR A 26 -7.252 -11.920 7.110 1.00 5.44 H new ATOM 0 HG22 THR A 26 -7.862 -12.965 5.805 1.00 5.44 H new ATOM 0 HG23 THR A 26 -8.316 -11.245 5.853 1.00 5.44 H new ATOM 293 N GLU A 27 -10.161 -13.657 4.187 1.00 32.30 N ATOM 294 CA GLU A 27 -9.854 -14.683 3.199 1.00 63.52 C ATOM 295 C GLU A 27 -8.365 -14.684 2.860 1.00 43.23 C ATOM 296 O GLU A 27 -7.877 -13.793 2.164 1.00 74.31 O ATOM 297 CB GLU A 27 -10.678 -14.463 1.928 1.00 70.54 C ATOM 298 CG GLU A 27 -12.142 -14.838 2.080 1.00 43.32 C ATOM 299 CD GLU A 27 -12.843 -15.004 0.746 1.00 43.31 C ATOM 300 OE1 GLU A 27 -12.186 -14.808 -0.298 1.00 4.11 O ATOM 301 OE2 GLU A 27 -14.049 -15.331 0.745 1.00 22.03 O1- ATOM 0 H GLU A 27 -10.334 -12.732 3.795 1.00 32.30 H new ATOM 0 HA GLU A 27 -10.112 -15.652 3.627 1.00 63.52 H new ATOM 0 HB2 GLU A 27 -10.608 -13.415 1.637 1.00 70.54 H new ATOM 0 HB3 GLU A 27 -10.244 -15.049 1.118 1.00 70.54 H new ATOM 0 HG2 GLU A 27 -12.218 -15.767 2.644 1.00 43.32 H new ATOM 0 HG3 GLU A 27 -12.652 -14.069 2.661 1.00 43.32 H new ATOM 308 N ALA A 28 -7.651 -15.688 3.355 1.00 74.12 N ATOM 309 CA ALA A 28 -6.220 -15.805 3.104 1.00 14.14 C ATOM 310 C ALA A 28 -5.879 -17.159 2.492 1.00 53.14 C ATOM 311 O ALA A 28 -6.763 -17.982 2.251 1.00 13.53 O ATOM 312 CB ALA A 28 -5.439 -15.595 4.393 1.00 23.24 C ATOM 0 H ALA A 28 -8.040 -16.433 3.933 1.00 74.12 H new ATOM 0 HA ALA A 28 -5.937 -15.031 2.390 1.00 14.14 H new ATOM 0 HB1 ALA A 28 -4.372 -15.685 4.191 1.00 23.24 H new ATOM 0 HB2 ALA A 28 -5.651 -14.602 4.789 1.00 23.24 H new ATOM 0 HB3 ALA A 28 -5.734 -16.347 5.124 1.00 23.24 H new ATOM 318 N VAL A 29 -4.594 -17.384 2.241 1.00 12.53 N ATOM 319 CA VAL A 29 -4.136 -18.638 1.657 1.00 53.42 C ATOM 320 C VAL A 29 -4.039 -19.733 2.713 1.00 41.52 C ATOM 321 O VAL A 29 -4.186 -20.918 2.409 1.00 0.11 O ATOM 322 CB VAL A 29 -2.763 -18.473 0.977 1.00 63.21 C ATOM 323 CG1 VAL A 29 -1.701 -18.109 2.001 1.00 70.40 C ATOM 324 CG2 VAL A 29 -2.384 -19.743 0.230 1.00 54.14 C ATOM 0 H VAL A 29 -3.850 -16.713 2.433 1.00 12.53 H new ATOM 0 HA VAL A 29 -4.873 -18.925 0.907 1.00 53.42 H new ATOM 0 HB VAL A 29 -2.829 -17.660 0.254 1.00 63.21 H new ATOM 0 HG11 VAL A 29 -0.738 -17.997 1.502 1.00 70.40 H new ATOM 0 HG12 VAL A 29 -1.970 -17.171 2.486 1.00 70.40 H new ATOM 0 HG13 VAL A 29 -1.632 -18.898 2.750 1.00 70.40 H new ATOM 0 HG21 VAL A 29 -1.412 -19.610 -0.244 1.00 54.14 H new ATOM 0 HG22 VAL A 29 -2.334 -20.576 0.931 1.00 54.14 H new ATOM 0 HG23 VAL A 29 -3.134 -19.954 -0.532 1.00 54.14 H new ATOM 334 N ASP A 30 -3.790 -19.330 3.954 1.00 70.43 N ATOM 335 CA ASP A 30 -3.676 -20.278 5.057 1.00 73.32 C ATOM 336 C ASP A 30 -4.039 -19.615 6.382 1.00 34.55 C ATOM 337 O ASP A 30 -4.234 -18.401 6.448 1.00 33.13 O ATOM 338 CB ASP A 30 -2.256 -20.841 5.127 1.00 34.04 C ATOM 339 CG ASP A 30 -2.218 -22.243 5.704 1.00 22.35 C ATOM 340 OD1 ASP A 30 -2.314 -23.210 4.920 1.00 10.52 O ATOM 341 OD2 ASP A 30 -2.089 -22.372 6.939 1.00 12.45 O1- ATOM 0 H ASP A 30 -3.663 -18.354 4.222 1.00 70.43 H new ATOM 0 HA ASP A 30 -4.375 -21.095 4.876 1.00 73.32 H new ATOM 0 HB2 ASP A 30 -1.822 -20.851 4.127 1.00 34.04 H new ATOM 0 HB3 ASP A 30 -1.637 -20.183 5.737 1.00 34.04 H new ATOM 346 N ALA A 31 -4.128 -20.420 7.436 1.00 52.43 N ATOM 347 CA ALA A 31 -4.466 -19.912 8.759 1.00 61.11 C ATOM 348 C ALA A 31 -3.452 -18.871 9.224 1.00 62.31 C ATOM 349 O ALA A 31 -3.824 -17.788 9.675 1.00 72.41 O ATOM 350 CB ALA A 31 -4.546 -21.056 9.759 1.00 3.03 C ATOM 0 H ALA A 31 -3.971 -21.427 7.399 1.00 52.43 H new ATOM 0 HA ALA A 31 -5.441 -19.429 8.697 1.00 61.11 H new ATOM 0 HB1 ALA A 31 -4.799 -20.662 10.743 1.00 3.03 H new ATOM 0 HB2 ALA A 31 -5.313 -21.763 9.443 1.00 3.03 H new ATOM 0 HB3 ALA A 31 -3.583 -21.564 9.808 1.00 3.03 H new ATOM 356 N ALA A 32 -2.172 -19.207 9.109 1.00 53.21 N ATOM 357 CA ALA A 32 -1.106 -18.300 9.517 1.00 75.24 C ATOM 358 C ALA A 32 -1.159 -16.998 8.724 1.00 53.21 C ATOM 359 O ALA A 32 -0.692 -15.957 9.187 1.00 32.14 O ATOM 360 CB ALA A 32 0.251 -18.968 9.344 1.00 74.13 C ATOM 0 H ALA A 32 -1.848 -20.100 8.737 1.00 53.21 H new ATOM 0 HA ALA A 32 -1.251 -18.061 10.571 1.00 75.24 H new ATOM 0 HB1 ALA A 32 1.038 -18.279 9.652 1.00 74.13 H new ATOM 0 HB2 ALA A 32 0.295 -19.867 9.958 1.00 74.13 H new ATOM 0 HB3 ALA A 32 0.394 -19.236 8.297 1.00 74.13 H new ATOM 366 N THR A 33 -1.733 -17.062 7.526 1.00 2.33 N ATOM 367 CA THR A 33 -1.846 -15.890 6.669 1.00 44.21 C ATOM 368 C THR A 33 -3.012 -15.006 7.097 1.00 51.53 C ATOM 369 O THR A 33 -2.865 -13.792 7.237 1.00 72.34 O ATOM 370 CB THR A 33 -2.035 -16.289 5.193 1.00 63.41 C ATOM 371 OG1 THR A 33 -1.247 -17.446 4.894 1.00 42.41 O ATOM 372 CG2 THR A 33 -1.639 -15.147 4.269 1.00 40.45 C ATOM 0 H THR A 33 -2.127 -17.915 7.128 1.00 2.33 H new ATOM 0 HA THR A 33 -0.914 -15.333 6.771 1.00 44.21 H new ATOM 0 HB THR A 33 -3.089 -16.516 5.033 1.00 63.41 H new ATOM 0 HG1 THR A 33 -0.507 -17.194 4.303 1.00 42.41 H new ATOM 0 HG21 THR A 33 -1.781 -15.452 3.232 1.00 40.45 H new ATOM 0 HG22 THR A 33 -2.260 -14.277 4.479 1.00 40.45 H new ATOM 0 HG23 THR A 33 -0.592 -14.893 4.432 1.00 40.45 H new ATOM 380 N ALA A 34 -4.171 -15.623 7.306 1.00 14.43 N ATOM 381 CA ALA A 34 -5.361 -14.892 7.722 1.00 52.31 C ATOM 382 C ALA A 34 -5.074 -14.023 8.943 1.00 14.13 C ATOM 383 O ALA A 34 -5.381 -12.832 8.953 1.00 15.02 O ATOM 384 CB ALA A 34 -6.499 -15.859 8.017 1.00 63.31 C ATOM 0 H ALA A 34 -4.310 -16.627 7.194 1.00 14.43 H new ATOM 0 HA ALA A 34 -5.658 -14.236 6.903 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -7.381 -15.299 8.327 1.00 63.31 H new ATOM 0 HB2 ALA A 34 -6.730 -16.433 7.120 1.00 63.31 H new ATOM 0 HB3 ALA A 34 -6.202 -16.538 8.816 1.00 63.31 H new ATOM 390 N GLU A 35 -4.485 -14.629 9.968 1.00 23.25 N ATOM 391 CA GLU A 35 -4.158 -13.910 11.194 1.00 61.13 C ATOM 392 C GLU A 35 -3.158 -12.790 10.918 1.00 54.43 C ATOM 393 O GLU A 35 -3.200 -11.735 11.551 1.00 43.12 O ATOM 394 CB GLU A 35 -3.588 -14.871 12.239 1.00 10.44 C ATOM 395 CG GLU A 35 -3.026 -14.172 13.467 1.00 0.41 C ATOM 396 CD GLU A 35 -1.535 -13.920 13.363 1.00 3.15 C ATOM 397 OE1 GLU A 35 -0.923 -13.550 14.386 1.00 70.32 O ATOM 398 OE2 GLU A 35 -0.978 -14.094 12.258 1.00 74.33 O1- ATOM 0 H GLU A 35 -4.224 -15.615 9.974 1.00 23.25 H new ATOM 0 HA GLU A 35 -5.076 -13.467 11.581 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -4.372 -15.561 12.551 1.00 10.44 H new ATOM 0 HB3 GLU A 35 -2.801 -15.469 11.780 1.00 10.44 H new ATOM 0 HG2 GLU A 35 -3.542 -13.222 13.608 1.00 0.41 H new ATOM 0 HG3 GLU A 35 -3.228 -14.779 14.350 1.00 0.41 H new ATOM 405 N LYS A 36 -2.259 -13.029 9.970 1.00 23.15 N ATOM 406 CA LYS A 36 -1.249 -12.042 9.607 1.00 52.14 C ATOM 407 C LYS A 36 -1.889 -10.821 8.957 1.00 35.55 C ATOM 408 O LYS A 36 -1.359 -9.712 9.038 1.00 40.44 O ATOM 409 CB LYS A 36 -0.221 -12.661 8.655 1.00 72.33 C ATOM 410 CG LYS A 36 1.132 -11.973 8.692 1.00 62.51 C ATOM 411 CD LYS A 36 2.134 -12.664 7.782 1.00 63.21 C ATOM 412 CE LYS A 36 3.257 -11.724 7.372 1.00 13.24 C ATOM 413 NZ LYS A 36 3.977 -11.172 8.553 1.00 11.12 N1+ ATOM 0 H LYS A 36 -2.209 -13.898 9.439 1.00 23.15 H new ATOM 0 HA LYS A 36 -0.745 -11.722 10.519 1.00 52.14 H new ATOM 0 HB2 LYS A 36 -0.091 -13.713 8.908 1.00 72.33 H new ATOM 0 HB3 LYS A 36 -0.611 -12.623 7.638 1.00 72.33 H new ATOM 0 HG2 LYS A 36 1.020 -10.932 8.388 1.00 62.51 H new ATOM 0 HG3 LYS A 36 1.511 -11.968 9.714 1.00 62.51 H new ATOM 0 HD2 LYS A 36 2.553 -13.531 8.293 1.00 63.21 H new ATOM 0 HD3 LYS A 36 1.624 -13.033 6.892 1.00 63.21 H new ATOM 0 HE2 LYS A 36 3.962 -12.257 6.733 1.00 13.24 H new ATOM 0 HE3 LYS A 36 2.847 -10.905 6.781 1.00 13.24 H new ATOM 0 HZ1 LYS A 36 4.806 -10.632 8.233 1.00 11.12 H new ATOM 0 HZ2 LYS A 36 3.341 -10.545 9.086 1.00 11.12 H new ATOM 0 HZ3 LYS A 36 4.288 -11.952 9.166 1.00 11.12 H new ATOM 427 N VAL A 37 -3.033 -11.030 8.312 1.00 25.42 N ATOM 428 CA VAL A 37 -3.746 -9.945 7.650 1.00 74.43 C ATOM 429 C VAL A 37 -4.247 -8.918 8.661 1.00 55.41 C ATOM 430 O VAL A 37 -4.131 -7.712 8.445 1.00 34.14 O ATOM 431 CB VAL A 37 -4.943 -10.473 6.838 1.00 34.33 C ATOM 432 CG1 VAL A 37 -5.679 -9.327 6.161 1.00 11.13 C ATOM 433 CG2 VAL A 37 -4.480 -11.498 5.812 1.00 73.44 C ATOM 0 H VAL A 37 -3.485 -11.941 8.234 1.00 25.42 H new ATOM 0 HA VAL A 37 -3.037 -9.469 6.972 1.00 74.43 H new ATOM 0 HB VAL A 37 -5.635 -10.963 7.523 1.00 34.33 H new ATOM 0 HG11 VAL A 37 -6.521 -9.721 5.592 1.00 11.13 H new ATOM 0 HG12 VAL A 37 -6.045 -8.632 6.917 1.00 11.13 H new ATOM 0 HG13 VAL A 37 -4.999 -8.805 5.488 1.00 11.13 H new ATOM 0 HG21 VAL A 37 -5.339 -11.861 5.247 1.00 73.44 H new ATOM 0 HG22 VAL A 37 -3.767 -11.034 5.131 1.00 73.44 H new ATOM 0 HG23 VAL A 37 -4.002 -12.334 6.323 1.00 73.44 H new ATOM 443 N PHE A 38 -4.803 -9.406 9.765 1.00 35.23 N ATOM 444 CA PHE A 38 -5.322 -8.532 10.810 1.00 24.31 C ATOM 445 C PHE A 38 -4.226 -8.168 11.808 1.00 41.43 C ATOM 446 O PHE A 38 -4.363 -7.218 12.579 1.00 64.14 O ATOM 447 CB PHE A 38 -6.486 -9.207 11.538 1.00 35.21 C ATOM 448 CG PHE A 38 -6.999 -8.418 12.708 1.00 2.41 C ATOM 449 CD1 PHE A 38 -6.480 -8.621 13.977 1.00 54.14 C ATOM 450 CD2 PHE A 38 -8.001 -7.475 12.542 1.00 23.13 C ATOM 451 CE1 PHE A 38 -6.950 -7.897 15.057 1.00 44.12 C ATOM 452 CE2 PHE A 38 -8.473 -6.749 13.618 1.00 32.11 C ATOM 453 CZ PHE A 38 -7.948 -6.960 14.877 1.00 3.24 C ATOM 0 H PHE A 38 -4.906 -10.402 9.959 1.00 35.23 H new ATOM 0 HA PHE A 38 -5.679 -7.616 10.339 1.00 24.31 H new ATOM 0 HB2 PHE A 38 -7.301 -9.367 10.833 1.00 35.21 H new ATOM 0 HB3 PHE A 38 -6.166 -10.190 11.885 1.00 35.21 H new ATOM 0 HD1 PHE A 38 -5.700 -9.353 14.124 1.00 54.14 H new ATOM 0 HD2 PHE A 38 -8.418 -7.306 11.560 1.00 23.13 H new ATOM 0 HE1 PHE A 38 -6.537 -8.064 16.041 1.00 44.12 H new ATOM 0 HE2 PHE A 38 -9.253 -6.016 13.474 1.00 32.11 H new ATOM 0 HZ PHE A 38 -8.317 -6.394 15.719 1.00 3.24 H new ATOM 463 N LYS A 39 -3.139 -8.932 11.789 1.00 74.23 N ATOM 464 CA LYS A 39 -2.019 -8.692 12.690 1.00 2.32 C ATOM 465 C LYS A 39 -1.568 -7.236 12.622 1.00 50.00 C ATOM 466 O LYS A 39 -1.135 -6.664 13.623 1.00 52.52 O ATOM 467 CB LYS A 39 -0.850 -9.616 12.341 1.00 1.04 C ATOM 468 CG LYS A 39 -0.835 -10.907 13.141 1.00 51.34 C ATOM 469 CD LYS A 39 -0.106 -10.737 14.462 1.00 35.04 C ATOM 470 CE LYS A 39 1.370 -11.086 14.333 1.00 22.10 C ATOM 471 NZ LYS A 39 2.036 -11.177 15.662 1.00 62.01 N1+ ATOM 0 H LYS A 39 -3.010 -9.723 11.159 1.00 74.23 H new ATOM 0 HA LYS A 39 -2.351 -8.904 13.706 1.00 2.32 H new ATOM 0 HB2 LYS A 39 -0.893 -9.857 11.279 1.00 1.04 H new ATOM 0 HB3 LYS A 39 0.086 -9.083 12.509 1.00 1.04 H new ATOM 0 HG2 LYS A 39 -1.859 -11.231 13.329 1.00 51.34 H new ATOM 0 HG3 LYS A 39 -0.354 -11.692 12.557 1.00 51.34 H new ATOM 0 HD2 LYS A 39 -0.209 -9.708 14.806 1.00 35.04 H new ATOM 0 HD3 LYS A 39 -0.567 -11.373 15.218 1.00 35.04 H new ATOM 0 HE2 LYS A 39 1.474 -12.036 13.809 1.00 22.10 H new ATOM 0 HE3 LYS A 39 1.870 -10.331 13.727 1.00 22.10 H new ATOM 0 HZ1 LYS A 39 3.040 -11.416 15.532 1.00 62.01 H new ATOM 0 HZ2 LYS A 39 1.959 -10.263 16.152 1.00 62.01 H new ATOM 0 HZ3 LYS A 39 1.575 -11.915 16.231 1.00 62.01 H new ATOM 485 N GLN A 40 -1.673 -6.644 11.437 1.00 32.35 N ATOM 486 CA GLN A 40 -1.277 -5.255 11.240 1.00 4.23 C ATOM 487 C GLN A 40 -2.407 -4.305 11.626 1.00 53.21 C ATOM 488 O GLN A 40 -2.167 -3.162 12.012 1.00 32.43 O ATOM 489 CB GLN A 40 -0.872 -5.019 9.785 1.00 54.41 C ATOM 490 CG GLN A 40 -0.650 -3.554 9.444 1.00 72.24 C ATOM 491 CD GLN A 40 -1.906 -2.878 8.931 1.00 34.41 C ATOM 492 OE1 GLN A 40 -2.495 -3.307 7.939 1.00 60.23 O ATOM 493 NE2 GLN A 40 -2.322 -1.812 9.605 1.00 3.43 N ATOM 0 H GLN A 40 -2.029 -7.104 10.599 1.00 32.35 H new ATOM 0 HA GLN A 40 -0.422 -5.054 11.885 1.00 4.23 H new ATOM 0 HB2 GLN A 40 0.043 -5.574 9.577 1.00 54.41 H new ATOM 0 HB3 GLN A 40 -1.646 -5.422 9.131 1.00 54.41 H new ATOM 0 HG2 GLN A 40 -0.295 -3.028 10.330 1.00 72.24 H new ATOM 0 HG3 GLN A 40 0.134 -3.475 8.691 1.00 72.24 H new ATOM 0 HE21 GLN A 40 -1.803 -1.491 10.422 1.00 3.43 H new ATOM 0 HE22 GLN A 40 -3.161 -1.315 9.306 1.00 3.43 H new ATOM 502 N TYR A 41 -3.640 -4.788 11.519 1.00 25.44 N ATOM 503 CA TYR A 41 -4.808 -3.982 11.853 1.00 72.32 C ATOM 504 C TYR A 41 -4.858 -3.691 13.350 1.00 14.54 C ATOM 505 O TYR A 41 -5.184 -2.580 13.767 1.00 1.03 O ATOM 506 CB TYR A 41 -6.089 -4.697 11.418 1.00 72.12 C ATOM 507 CG TYR A 41 -7.176 -3.758 10.947 1.00 71.14 C ATOM 508 CD1 TYR A 41 -6.927 -2.818 9.954 1.00 15.35 C ATOM 509 CD2 TYR A 41 -8.452 -3.809 11.495 1.00 34.44 C ATOM 510 CE1 TYR A 41 -7.917 -1.958 9.521 1.00 30.10 C ATOM 511 CE2 TYR A 41 -9.448 -2.954 11.067 1.00 72.32 C ATOM 512 CZ TYR A 41 -9.176 -2.030 10.080 1.00 60.12 C ATOM 513 OH TYR A 41 -10.166 -1.175 9.652 1.00 61.42 O ATOM 0 H TYR A 41 -3.856 -5.734 11.204 1.00 25.44 H new ATOM 0 HA TYR A 41 -4.729 -3.035 11.319 1.00 72.32 H new ATOM 0 HB2 TYR A 41 -5.851 -5.395 10.616 1.00 72.12 H new ATOM 0 HB3 TYR A 41 -6.467 -5.287 12.253 1.00 72.12 H new ATOM 0 HD1 TYR A 41 -5.943 -2.759 9.514 1.00 15.35 H new ATOM 0 HD2 TYR A 41 -8.668 -4.530 12.269 1.00 34.44 H new ATOM 0 HE1 TYR A 41 -7.707 -1.233 8.749 1.00 30.10 H new ATOM 0 HE2 TYR A 41 -10.435 -3.008 11.503 1.00 72.32 H new ATOM 0 HH TYR A 41 -10.992 -1.358 10.146 1.00 61.42 H new ATOM 523 N ALA A 42 -4.532 -4.698 14.153 1.00 31.04 N ATOM 524 CA ALA A 42 -4.537 -4.551 15.603 1.00 73.21 C ATOM 525 C ALA A 42 -3.461 -3.572 16.060 1.00 75.04 C ATOM 526 O ALA A 42 -3.660 -2.811 17.006 1.00 23.53 O ATOM 527 CB ALA A 42 -4.341 -5.904 16.272 1.00 0.44 C ATOM 0 H ALA A 42 -4.261 -5.625 13.824 1.00 31.04 H new ATOM 0 HA ALA A 42 -5.506 -4.149 15.899 1.00 73.21 H new ATOM 0 HB1 ALA A 42 -4.347 -5.779 17.355 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -5.149 -6.575 15.980 1.00 0.44 H new ATOM 0 HB3 ALA A 42 -3.387 -6.329 15.961 1.00 0.44 H new ATOM 533 N ASN A 43 -2.319 -3.597 15.380 1.00 42.45 N ATOM 534 CA ASN A 43 -1.210 -2.711 15.717 1.00 74.54 C ATOM 535 C ASN A 43 -1.550 -1.262 15.385 1.00 3.41 C ATOM 536 O ASN A 43 -1.246 -0.351 16.154 1.00 30.41 O ATOM 537 CB ASN A 43 0.055 -3.135 14.966 1.00 54.45 C ATOM 538 CG ASN A 43 0.822 -4.221 15.695 1.00 54.11 C ATOM 539 OD1 ASN A 43 1.999 -4.055 16.017 1.00 42.02 O ATOM 540 ND2 ASN A 43 0.159 -5.341 15.956 1.00 51.44 N ATOM 0 H ASN A 43 -2.137 -4.220 14.593 1.00 42.45 H new ATOM 0 HA ASN A 43 -1.031 -2.786 16.790 1.00 74.54 H new ATOM 0 HB2 ASN A 43 -0.217 -3.491 13.972 1.00 54.45 H new ATOM 0 HB3 ASN A 43 0.701 -2.268 14.828 1.00 54.45 H new ATOM 0 HD21 ASN A 43 0.624 -6.108 16.442 1.00 51.44 H new ATOM 0 HD22 ASN A 43 -0.816 -5.435 15.671 1.00 51.44 H new ATOM 547 N ASP A 44 -2.183 -1.057 14.235 1.00 5.30 N ATOM 548 CA ASP A 44 -2.567 0.280 13.801 1.00 32.04 C ATOM 549 C ASP A 44 -3.698 0.829 14.665 1.00 73.23 C ATOM 550 O ASP A 44 -3.796 2.035 14.883 1.00 40.51 O ATOM 551 CB ASP A 44 -2.995 0.260 12.332 1.00 34.12 C ATOM 552 CG ASP A 44 -3.406 1.630 11.830 1.00 41.22 C ATOM 553 OD1 ASP A 44 -4.579 1.788 11.430 1.00 52.11 O ATOM 554 OD2 ASP A 44 -2.556 2.545 11.838 1.00 14.33 O1- ATOM 0 H ASP A 44 -2.441 -1.801 13.586 1.00 5.30 H new ATOM 0 HA ASP A 44 -1.701 0.933 13.911 1.00 32.04 H new ATOM 0 HB2 ASP A 44 -2.173 -0.116 11.722 1.00 34.12 H new ATOM 0 HB3 ASP A 44 -3.827 -0.434 12.208 1.00 34.12 H new ATOM 559 N ASN A 45 -4.549 -0.067 15.154 1.00 12.44 N ATOM 560 CA ASN A 45 -5.674 0.328 15.994 1.00 4.43 C ATOM 561 C ASN A 45 -5.241 0.480 17.449 1.00 2.54 C ATOM 562 O ASN A 45 -5.906 1.147 18.240 1.00 51.11 O ATOM 563 CB ASN A 45 -6.800 -0.703 15.891 1.00 32.43 C ATOM 564 CG ASN A 45 -7.726 -0.435 14.721 1.00 4.13 C ATOM 565 OD1 ASN A 45 -8.580 0.450 14.781 1.00 3.15 O ATOM 566 ND2 ASN A 45 -7.559 -1.198 13.647 1.00 1.22 N ATOM 0 H ASN A 45 -4.481 -1.070 14.983 1.00 12.44 H new ATOM 0 HA ASN A 45 -6.038 1.292 15.640 1.00 4.43 H new ATOM 0 HB2 ASN A 45 -6.369 -1.699 15.788 1.00 32.43 H new ATOM 0 HB3 ASN A 45 -7.377 -0.700 16.816 1.00 32.43 H new ATOM 0 HD21 ASN A 45 -8.151 -1.062 12.828 1.00 1.22 H new ATOM 0 HD22 ASN A 45 -6.838 -1.920 13.641 1.00 1.22 H new ATOM 573 N GLY A 46 -4.118 -0.143 17.794 1.00 12.14 N ATOM 574 CA GLY A 46 -3.614 -0.065 19.153 1.00 34.23 C ATOM 575 C GLY A 46 -3.869 -1.334 19.940 1.00 14.22 C ATOM 576 O GLY A 46 -3.257 -1.558 20.986 1.00 44.23 O ATOM 0 H GLY A 46 -3.549 -0.700 17.157 1.00 12.14 H new ATOM 0 HA2 GLY A 46 -2.543 0.135 19.129 1.00 34.23 H new ATOM 0 HA3 GLY A 46 -4.084 0.776 19.664 1.00 34.23 H new ATOM 580 N LEU A 47 -4.774 -2.167 19.440 1.00 61.12 N ATOM 581 CA LEU A 47 -5.110 -3.421 20.105 1.00 50.34 C ATOM 582 C LEU A 47 -3.962 -4.420 19.997 1.00 21.24 C ATOM 583 O LEU A 47 -3.420 -4.643 18.913 1.00 61.41 O ATOM 584 CB LEU A 47 -6.380 -4.019 19.497 1.00 63.31 C ATOM 585 CG LEU A 47 -7.214 -4.908 20.422 1.00 52.14 C ATOM 586 CD1 LEU A 47 -6.421 -6.136 20.838 1.00 74.31 C ATOM 587 CD2 LEU A 47 -7.668 -4.124 21.645 1.00 23.14 C ATOM 0 H LEU A 47 -5.289 -1.997 18.576 1.00 61.12 H new ATOM 0 HA LEU A 47 -5.284 -3.209 21.160 1.00 50.34 H new ATOM 0 HB2 LEU A 47 -7.010 -3.202 19.146 1.00 63.31 H new ATOM 0 HB3 LEU A 47 -6.099 -4.603 18.621 1.00 63.31 H new ATOM 0 HG LEU A 47 -8.098 -5.240 19.878 1.00 52.14 H new ATOM 0 HD11 LEU A 47 -7.030 -6.757 21.496 1.00 74.31 H new ATOM 0 HD12 LEU A 47 -6.145 -6.708 19.952 1.00 74.31 H new ATOM 0 HD13 LEU A 47 -5.519 -5.825 21.365 1.00 74.31 H new ATOM 0 HD21 LEU A 47 -8.260 -4.771 22.293 1.00 23.14 H new ATOM 0 HD22 LEU A 47 -6.796 -3.764 22.191 1.00 23.14 H new ATOM 0 HD23 LEU A 47 -8.274 -3.275 21.329 1.00 23.14 H new ATOM 599 N ASP A 48 -3.598 -5.018 21.125 1.00 41.50 N ATOM 600 CA ASP A 48 -2.515 -5.996 21.156 1.00 71.25 C ATOM 601 C ASP A 48 -2.695 -6.968 22.319 1.00 33.24 C ATOM 602 O ASP A 48 -2.579 -6.587 23.482 1.00 23.12 O ATOM 603 CB ASP A 48 -1.164 -5.290 21.271 1.00 32.02 C ATOM 604 CG ASP A 48 -0.014 -6.159 20.800 1.00 43.31 C ATOM 605 OD1 ASP A 48 1.150 -5.733 20.945 1.00 51.05 O ATOM 606 OD2 ASP A 48 -0.280 -7.266 20.287 1.00 20.21 O1- ATOM 0 H ASP A 48 -4.036 -4.844 22.030 1.00 41.50 H new ATOM 0 HA ASP A 48 -2.542 -6.561 20.224 1.00 71.25 H new ATOM 0 HB2 ASP A 48 -1.186 -4.372 20.684 1.00 32.02 H new ATOM 0 HB3 ASP A 48 -0.996 -5.001 22.308 1.00 32.02 H new ATOM 611 N GLY A 49 -2.980 -8.225 21.994 1.00 72.11 N ATOM 612 CA GLY A 49 -3.173 -9.232 23.021 1.00 24.54 C ATOM 613 C GLY A 49 -2.724 -10.610 22.575 1.00 64.54 C ATOM 614 O GLY A 49 -2.269 -10.784 21.445 1.00 62.11 O ATOM 0 H GLY A 49 -3.081 -8.564 21.037 1.00 72.11 H new ATOM 0 HA2 GLY A 49 -2.620 -8.945 23.915 1.00 24.54 H new ATOM 0 HA3 GLY A 49 -4.227 -9.268 23.296 1.00 24.54 H new ATOM 618 N GLU A 50 -2.851 -11.588 23.464 1.00 52.02 N ATOM 619 CA GLU A 50 -2.453 -12.957 23.157 1.00 15.21 C ATOM 620 C GLU A 50 -3.283 -13.519 22.007 1.00 31.01 C ATOM 621 O GLU A 50 -4.505 -13.366 21.976 1.00 61.11 O ATOM 622 CB GLU A 50 -2.604 -13.847 24.392 1.00 44.30 C ATOM 623 CG GLU A 50 -1.493 -13.665 25.413 1.00 60.44 C ATOM 624 CD GLU A 50 -1.788 -12.557 26.405 1.00 1.31 C ATOM 625 OE1 GLU A 50 -1.608 -11.375 26.042 1.00 3.43 O ATOM 626 OE2 GLU A 50 -2.197 -12.870 27.541 1.00 43.11 O1- ATOM 0 H GLU A 50 -3.227 -11.459 24.404 1.00 52.02 H new ATOM 0 HA GLU A 50 -1.406 -12.944 22.855 1.00 15.21 H new ATOM 0 HB2 GLU A 50 -3.561 -13.635 24.868 1.00 44.30 H new ATOM 0 HB3 GLU A 50 -2.629 -14.890 24.077 1.00 44.30 H new ATOM 0 HG2 GLU A 50 -1.344 -14.600 25.953 1.00 60.44 H new ATOM 0 HG3 GLU A 50 -0.560 -13.444 24.894 1.00 60.44 H new ATOM 633 N TRP A 51 -2.612 -14.169 21.062 1.00 22.25 N ATOM 634 CA TRP A 51 -3.288 -14.754 19.910 1.00 3.53 C ATOM 635 C TRP A 51 -3.612 -16.223 20.156 1.00 52.30 C ATOM 636 O TRP A 51 -2.809 -16.959 20.732 1.00 43.35 O ATOM 637 CB TRP A 51 -2.419 -14.614 18.659 1.00 70.20 C ATOM 638 CG TRP A 51 -2.145 -13.190 18.283 1.00 11.21 C ATOM 639 CD1 TRP A 51 -1.000 -12.485 18.521 1.00 21.04 C ATOM 640 CD2 TRP A 51 -3.034 -12.296 17.602 1.00 24.13 C ATOM 641 NE1 TRP A 51 -1.123 -11.207 18.031 1.00 12.23 N ATOM 642 CE2 TRP A 51 -2.361 -11.067 17.462 1.00 72.44 C ATOM 643 CE3 TRP A 51 -4.331 -12.416 17.098 1.00 41.00 C ATOM 644 CZ2 TRP A 51 -2.945 -9.966 16.838 1.00 5.32 C ATOM 645 CZ3 TRP A 51 -4.909 -11.323 16.479 1.00 73.12 C ATOM 646 CH2 TRP A 51 -4.215 -10.112 16.353 1.00 32.25 C ATOM 0 H TRP A 51 -1.601 -14.304 21.071 1.00 22.25 H new ATOM 0 HA TRP A 51 -4.224 -14.216 19.757 1.00 3.53 H new ATOM 0 HB2 TRP A 51 -1.472 -15.127 18.824 1.00 70.20 H new ATOM 0 HB3 TRP A 51 -2.912 -15.114 17.825 1.00 70.20 H new ATOM 0 HD1 TRP A 51 -0.126 -12.875 19.021 1.00 21.04 H new ATOM 0 HE1 TRP A 51 -0.409 -10.481 18.083 1.00 12.23 H new ATOM 0 HE3 TRP A 51 -4.873 -13.346 17.190 1.00 41.00 H new ATOM 0 HZ2 TRP A 51 -2.413 -9.031 16.741 1.00 5.32 H new ATOM 0 HZ3 TRP A 51 -5.912 -11.404 16.086 1.00 73.12 H new ATOM 0 HH2 TRP A 51 -4.693 -9.277 15.863 1.00 32.25 H new ATOM 657 N THR A 52 -4.794 -16.647 19.718 1.00 25.31 N ATOM 658 CA THR A 52 -5.224 -18.028 19.893 1.00 32.12 C ATOM 659 C THR A 52 -5.460 -18.704 18.547 1.00 23.50 C ATOM 660 O THR A 52 -6.053 -18.117 17.641 1.00 42.31 O ATOM 661 CB THR A 52 -6.514 -18.113 20.730 1.00 43.23 C ATOM 662 OG1 THR A 52 -7.628 -17.643 19.962 1.00 31.45 O ATOM 663 CG2 THR A 52 -6.387 -17.292 22.004 1.00 51.40 C ATOM 0 H THR A 52 -5.471 -16.053 19.239 1.00 25.31 H new ATOM 0 HA THR A 52 -4.423 -18.544 20.421 1.00 32.12 H new ATOM 0 HB THR A 52 -6.676 -19.156 21.003 1.00 43.23 H new ATOM 0 HG1 THR A 52 -8.442 -18.108 20.248 1.00 31.45 H new ATOM 0 HG21 THR A 52 -7.310 -17.367 22.579 1.00 51.40 H new ATOM 0 HG22 THR A 52 -5.557 -17.671 22.600 1.00 51.40 H new ATOM 0 HG23 THR A 52 -6.203 -16.249 21.748 1.00 51.40 H new ATOM 671 N TYR A 53 -4.991 -19.942 18.422 1.00 31.12 N ATOM 672 CA TYR A 53 -5.150 -20.697 17.185 1.00 61.23 C ATOM 673 C TYR A 53 -5.784 -22.059 17.456 1.00 61.54 C ATOM 674 O TYR A 53 -5.430 -22.740 18.417 1.00 61.35 O ATOM 675 CB TYR A 53 -3.796 -20.880 16.497 1.00 72.30 C ATOM 676 CG TYR A 53 -3.839 -21.824 15.317 1.00 22.11 C ATOM 677 CD1 TYR A 53 -2.901 -22.841 15.181 1.00 3.50 C ATOM 678 CD2 TYR A 53 -4.816 -21.698 14.337 1.00 13.20 C ATOM 679 CE1 TYR A 53 -2.937 -23.705 14.103 1.00 0.53 C ATOM 680 CE2 TYR A 53 -4.860 -22.559 13.257 1.00 32.52 C ATOM 681 CZ TYR A 53 -3.918 -23.561 13.144 1.00 34.41 C ATOM 682 OH TYR A 53 -3.957 -24.419 12.070 1.00 61.53 O ATOM 0 H TYR A 53 -4.498 -20.443 19.162 1.00 31.12 H new ATOM 0 HA TYR A 53 -5.811 -20.133 16.527 1.00 61.23 H new ATOM 0 HB2 TYR A 53 -3.434 -19.908 16.161 1.00 72.30 H new ATOM 0 HB3 TYR A 53 -3.076 -21.254 17.225 1.00 72.30 H new ATOM 0 HD1 TYR A 53 -2.132 -22.958 15.930 1.00 3.50 H new ATOM 0 HD2 TYR A 53 -5.554 -20.914 14.421 1.00 13.20 H new ATOM 0 HE1 TYR A 53 -2.200 -24.489 14.012 1.00 0.53 H new ATOM 0 HE2 TYR A 53 -5.628 -22.448 12.505 1.00 32.52 H new ATOM 0 HH TYR A 53 -4.746 -24.995 12.140 1.00 61.53 H new ATOM 692 N ASP A 54 -6.722 -22.447 16.600 1.00 22.23 N ATOM 693 CA ASP A 54 -7.405 -23.728 16.744 1.00 11.23 C ATOM 694 C ASP A 54 -7.659 -24.365 15.381 1.00 75.11 C ATOM 695 O ASP A 54 -8.384 -23.813 14.552 1.00 25.21 O ATOM 696 CB ASP A 54 -8.727 -23.544 17.490 1.00 12.50 C ATOM 697 CG ASP A 54 -8.544 -23.516 18.995 1.00 24.30 C ATOM 698 OD1 ASP A 54 -8.474 -22.407 19.564 1.00 51.42 O ATOM 699 OD2 ASP A 54 -8.472 -24.605 19.602 1.00 52.31 O1- ATOM 0 H ASP A 54 -7.027 -21.894 15.799 1.00 22.23 H new ATOM 0 HA ASP A 54 -6.761 -24.392 17.321 1.00 11.23 H new ATOM 0 HB2 ASP A 54 -9.197 -22.615 17.167 1.00 12.50 H new ATOM 0 HB3 ASP A 54 -9.406 -24.354 17.225 1.00 12.50 H new ATOM 704 N ASP A 55 -7.058 -25.528 15.156 1.00 61.14 N ATOM 705 CA ASP A 55 -7.220 -26.240 13.894 1.00 15.41 C ATOM 706 C ASP A 55 -8.502 -27.066 13.896 1.00 54.22 C ATOM 707 O ASP A 55 -9.145 -27.234 12.860 1.00 53.13 O ATOM 708 CB ASP A 55 -6.015 -27.147 13.638 1.00 72.40 C ATOM 709 CG ASP A 55 -5.897 -27.556 12.183 1.00 40.24 C ATOM 710 OD1 ASP A 55 -6.058 -26.682 11.305 1.00 60.04 O ATOM 711 OD2 ASP A 55 -5.643 -28.751 11.922 1.00 31.01 O1- ATOM 0 H ASP A 55 -6.454 -25.998 15.831 1.00 61.14 H new ATOM 0 HA ASP A 55 -7.286 -25.502 13.095 1.00 15.41 H new ATOM 0 HB2 ASP A 55 -5.104 -26.631 13.942 1.00 72.40 H new ATOM 0 HB3 ASP A 55 -6.098 -28.040 14.258 1.00 72.40 H new ATOM 716 N ALA A 56 -8.868 -27.579 15.066 1.00 41.02 N ATOM 717 CA ALA A 56 -10.073 -28.386 15.203 1.00 35.42 C ATOM 718 C ALA A 56 -11.324 -27.558 14.924 1.00 70.40 C ATOM 719 O ALA A 56 -12.278 -28.041 14.314 1.00 45.11 O ATOM 720 CB ALA A 56 -10.144 -28.998 16.594 1.00 42.53 C ATOM 0 H ALA A 56 -8.346 -27.450 15.933 1.00 41.02 H new ATOM 0 HA ALA A 56 -10.028 -29.188 14.466 1.00 35.42 H new ATOM 0 HB1 ALA A 56 -11.050 -29.598 16.682 1.00 42.53 H new ATOM 0 HB2 ALA A 56 -9.272 -29.631 16.758 1.00 42.53 H new ATOM 0 HB3 ALA A 56 -10.161 -28.204 17.340 1.00 42.53 H new ATOM 726 N THR A 57 -11.311 -26.307 15.374 1.00 30.04 N ATOM 727 CA THR A 57 -12.445 -25.412 15.174 1.00 23.02 C ATOM 728 C THR A 57 -12.215 -24.493 13.980 1.00 43.21 C ATOM 729 O THR A 57 -13.162 -23.948 13.413 1.00 51.43 O ATOM 730 CB THR A 57 -12.709 -24.554 16.426 1.00 64.35 C ATOM 731 OG1 THR A 57 -11.681 -23.567 16.568 1.00 15.34 O ATOM 732 CG2 THR A 57 -12.764 -25.419 17.675 1.00 2.22 C ATOM 0 H THR A 57 -10.529 -25.891 15.879 1.00 30.04 H new ATOM 0 HA THR A 57 -13.315 -26.040 14.983 1.00 23.02 H new ATOM 0 HB THR A 57 -13.673 -24.060 16.304 1.00 64.35 H new ATOM 0 HG1 THR A 57 -11.856 -23.024 17.365 1.00 15.34 H new ATOM 0 HG21 THR A 57 -12.951 -24.790 18.545 1.00 2.22 H new ATOM 0 HG22 THR A 57 -13.566 -26.150 17.576 1.00 2.22 H new ATOM 0 HG23 THR A 57 -11.814 -25.938 17.800 1.00 2.22 H new ATOM 740 N LYS A 58 -10.953 -24.326 13.602 1.00 5.52 N ATOM 741 CA LYS A 58 -10.599 -23.475 12.473 1.00 43.24 C ATOM 742 C LYS A 58 -11.046 -22.037 12.714 1.00 1.52 C ATOM 743 O LYS A 58 -11.588 -21.385 11.820 1.00 61.54 O ATOM 744 CB LYS A 58 -11.232 -24.008 11.186 1.00 22.53 C ATOM 745 CG LYS A 58 -10.904 -25.465 10.905 1.00 4.02 C ATOM 746 CD LYS A 58 -11.911 -26.398 11.554 1.00 42.13 C ATOM 747 CE LYS A 58 -12.035 -27.706 10.786 1.00 42.34 C ATOM 748 NZ LYS A 58 -10.868 -28.599 11.020 1.00 70.32 N1+ ATOM 0 H LYS A 58 -10.157 -24.769 14.061 1.00 5.52 H new ATOM 0 HA LYS A 58 -9.514 -23.487 12.368 1.00 43.24 H new ATOM 0 HB2 LYS A 58 -12.314 -23.893 11.249 1.00 22.53 H new ATOM 0 HB3 LYS A 58 -10.895 -23.400 10.346 1.00 22.53 H new ATOM 0 HG2 LYS A 58 -10.891 -25.635 9.828 1.00 4.02 H new ATOM 0 HG3 LYS A 58 -9.905 -25.692 11.276 1.00 4.02 H new ATOM 0 HD2 LYS A 58 -11.608 -26.605 12.580 1.00 42.13 H new ATOM 0 HD3 LYS A 58 -12.884 -25.909 11.601 1.00 42.13 H new ATOM 0 HE2 LYS A 58 -12.950 -28.218 11.086 1.00 42.34 H new ATOM 0 HE3 LYS A 58 -12.123 -27.494 9.720 1.00 42.34 H new ATOM 0 HZ1 LYS A 58 -10.372 -28.765 10.121 1.00 70.32 H new ATOM 0 HZ2 LYS A 58 -10.217 -28.150 11.696 1.00 70.32 H new ATOM 0 HZ3 LYS A 58 -11.197 -29.506 11.407 1.00 70.32 H new ATOM 762 N THR A 59 -10.816 -21.545 13.928 1.00 13.45 N ATOM 763 CA THR A 59 -11.195 -20.184 14.286 1.00 21.01 C ATOM 764 C THR A 59 -10.080 -19.488 15.057 1.00 11.23 C ATOM 765 O THR A 59 -9.309 -20.131 15.771 1.00 63.41 O ATOM 766 CB THR A 59 -12.481 -20.165 15.134 1.00 70.22 C ATOM 767 OG1 THR A 59 -13.329 -21.257 14.764 1.00 72.43 O ATOM 768 CG2 THR A 59 -13.228 -18.851 14.955 1.00 64.22 C ATOM 0 H THR A 59 -10.369 -22.070 14.680 1.00 13.45 H new ATOM 0 HA THR A 59 -11.376 -19.649 13.353 1.00 21.01 H new ATOM 0 HB THR A 59 -12.200 -20.265 16.182 1.00 70.22 H new ATOM 0 HG1 THR A 59 -14.143 -21.238 15.309 1.00 72.43 H new ATOM 0 HG21 THR A 59 -14.132 -18.861 15.563 1.00 64.22 H new ATOM 0 HG22 THR A 59 -12.590 -18.024 15.267 1.00 64.22 H new ATOM 0 HG23 THR A 59 -13.497 -18.726 13.906 1.00 64.22 H new ATOM 776 N PHE A 60 -9.999 -18.170 14.909 1.00 40.21 N ATOM 777 CA PHE A 60 -8.977 -17.385 15.593 1.00 72.32 C ATOM 778 C PHE A 60 -9.609 -16.413 16.584 1.00 20.51 C ATOM 779 O PHE A 60 -10.744 -15.971 16.401 1.00 43.12 O ATOM 780 CB PHE A 60 -8.130 -16.616 14.577 1.00 21.54 C ATOM 781 CG PHE A 60 -7.126 -17.474 13.862 1.00 54.41 C ATOM 782 CD1 PHE A 60 -7.542 -18.499 13.025 1.00 24.42 C ATOM 783 CD2 PHE A 60 -5.768 -17.258 14.025 1.00 32.55 C ATOM 784 CE1 PHE A 60 -6.621 -19.290 12.365 1.00 25.12 C ATOM 785 CE2 PHE A 60 -4.842 -18.046 13.367 1.00 70.10 C ATOM 786 CZ PHE A 60 -5.269 -19.064 12.537 1.00 54.13 C ATOM 0 H PHE A 60 -10.628 -17.623 14.322 1.00 40.21 H new ATOM 0 HA PHE A 60 -8.336 -18.072 16.145 1.00 72.32 H new ATOM 0 HB2 PHE A 60 -8.789 -16.153 13.843 1.00 21.54 H new ATOM 0 HB3 PHE A 60 -7.607 -15.809 15.089 1.00 21.54 H new ATOM 0 HD1 PHE A 60 -8.598 -18.681 12.888 1.00 24.42 H new ATOM 0 HD2 PHE A 60 -5.428 -16.464 14.674 1.00 32.55 H new ATOM 0 HE1 PHE A 60 -6.958 -20.084 11.715 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -3.786 -17.866 13.502 1.00 70.10 H new ATOM 0 HZ PHE A 60 -4.547 -19.682 12.023 1.00 54.13 H new ATOM 796 N THR A 61 -8.867 -16.083 17.637 1.00 13.13 N ATOM 797 CA THR A 61 -9.354 -15.166 18.659 1.00 24.22 C ATOM 798 C THR A 61 -8.220 -14.317 19.221 1.00 31.40 C ATOM 799 O THR A 61 -7.044 -14.611 19.001 1.00 13.31 O ATOM 800 CB THR A 61 -10.037 -15.922 19.814 1.00 2.14 C ATOM 801 OG1 THR A 61 -10.626 -17.133 19.327 1.00 63.12 O ATOM 802 CG2 THR A 61 -11.105 -15.060 20.469 1.00 33.02 C ATOM 0 H THR A 61 -7.925 -16.438 17.804 1.00 13.13 H new ATOM 0 HA THR A 61 -10.086 -14.517 18.178 1.00 24.22 H new ATOM 0 HB THR A 61 -9.279 -16.162 20.560 1.00 2.14 H new ATOM 0 HG1 THR A 61 -11.057 -17.608 20.068 1.00 63.12 H new ATOM 0 HG21 THR A 61 -11.573 -15.616 21.282 1.00 33.02 H new ATOM 0 HG22 THR A 61 -10.648 -14.153 20.865 1.00 33.02 H new ATOM 0 HG23 THR A 61 -11.860 -14.793 19.730 1.00 33.02 H new ATOM 810 N ILE A 62 -8.580 -13.266 19.949 1.00 1.52 N ATOM 811 CA ILE A 62 -7.591 -12.376 20.546 1.00 70.34 C ATOM 812 C ILE A 62 -8.173 -11.629 21.740 1.00 43.52 C ATOM 813 O ILE A 62 -9.194 -10.950 21.626 1.00 0.25 O ATOM 814 CB ILE A 62 -7.063 -11.353 19.522 1.00 1.43 C ATOM 815 CG1 ILE A 62 -6.051 -10.415 20.181 1.00 62.02 C ATOM 816 CG2 ILE A 62 -8.216 -10.560 18.924 1.00 21.42 C ATOM 817 CD1 ILE A 62 -5.472 -9.388 19.233 1.00 54.41 C ATOM 0 H ILE A 62 -9.549 -13.009 20.140 1.00 1.52 H new ATOM 0 HA ILE A 62 -6.764 -13.003 20.881 1.00 70.34 H new ATOM 0 HB ILE A 62 -6.561 -11.891 18.718 1.00 1.43 H new ATOM 0 HG12 ILE A 62 -6.533 -9.900 21.012 1.00 62.02 H new ATOM 0 HG13 ILE A 62 -5.239 -11.008 20.602 1.00 62.02 H new ATOM 0 HG21 ILE A 62 -7.828 -9.841 18.202 1.00 21.42 H new ATOM 0 HG22 ILE A 62 -8.905 -11.241 18.424 1.00 21.42 H new ATOM 0 HG23 ILE A 62 -8.743 -10.029 19.717 1.00 21.42 H new ATOM 0 HD11 ILE A 62 -4.762 -8.758 19.769 1.00 54.41 H new ATOM 0 HD12 ILE A 62 -4.961 -9.895 18.415 1.00 54.41 H new ATOM 0 HD13 ILE A 62 -6.275 -8.770 18.831 1.00 54.41 H new ATOM 829 N THR A 63 -7.515 -11.755 22.889 1.00 50.32 N ATOM 830 CA THR A 63 -7.966 -11.091 24.106 1.00 71.11 C ATOM 831 C THR A 63 -6.949 -10.059 24.578 1.00 75.02 C ATOM 832 O THR A 63 -5.754 -10.343 24.660 1.00 71.14 O ATOM 833 CB THR A 63 -8.216 -12.106 25.238 1.00 34.12 C ATOM 834 OG1 THR A 63 -7.126 -13.031 25.317 1.00 3.13 O ATOM 835 CG2 THR A 63 -9.516 -12.862 25.011 1.00 12.23 C ATOM 0 H THR A 63 -6.667 -12.311 23.002 1.00 50.32 H new ATOM 0 HA THR A 63 -8.903 -10.588 23.865 1.00 71.11 H new ATOM 0 HB THR A 63 -8.294 -11.557 26.177 1.00 34.12 H new ATOM 0 HG1 THR A 63 -7.292 -13.671 26.040 1.00 3.13 H new ATOM 0 HG21 THR A 63 -9.670 -13.572 25.823 1.00 12.23 H new ATOM 0 HG22 THR A 63 -10.347 -12.157 24.983 1.00 12.23 H new ATOM 0 HG23 THR A 63 -9.464 -13.399 24.064 1.00 12.23 H new ATOM 843 N GLU A 64 -7.431 -8.859 24.889 1.00 0.03 N ATOM 844 CA GLU A 64 -6.563 -7.784 25.354 1.00 64.34 C ATOM 845 C GLU A 64 -6.863 -7.433 26.808 1.00 63.24 C ATOM 846 O GLU A 64 -7.763 -8.005 27.422 1.00 41.45 O ATOM 847 CB GLU A 64 -6.731 -6.545 24.472 1.00 40.12 C ATOM 848 CG GLU A 64 -5.560 -5.581 24.548 1.00 63.30 C ATOM 849 CD GLU A 64 -5.474 -4.872 25.886 1.00 22.21 C ATOM 850 OE1 GLU A 64 -6.385 -4.076 26.194 1.00 64.13 O ATOM 851 OE2 GLU A 64 -4.497 -5.113 26.624 1.00 35.24 O1- ATOM 0 H GLU A 64 -8.418 -8.608 24.827 1.00 0.03 H new ATOM 0 HA GLU A 64 -5.531 -8.130 25.288 1.00 64.34 H new ATOM 0 HB2 GLU A 64 -6.864 -6.861 23.437 1.00 40.12 H new ATOM 0 HB3 GLU A 64 -7.641 -6.022 24.765 1.00 40.12 H new ATOM 0 HG2 GLU A 64 -4.633 -6.126 24.370 1.00 63.30 H new ATOM 0 HG3 GLU A 64 -5.652 -4.840 23.754 1.00 63.30 H new TER 858 GLU A 64