USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 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 34 THR OG1 : rot 100:sc= -0.464 USER MOD Set 1.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 28 HIS : no HE2:sc= -2.02 K(o=-2,f=-0.84) USER MOD Set 2.2: A 29 GLN : amide:sc= 0.0643 K(o=-2,f=-0.84) USER MOD Single : A 1 TYR N :NH3+ -130:sc= 1.46 (180deg=0.0871) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc=-0.00613 K(o=-0.0061,f=-1.4!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.26) USER MOD Single : A 7 ASN : amide:sc= -0.851 X(o=-0.85,f=-0.86) USER MOD Single : A 9 GLN : amide:sc= -0.0243 X(o=-0.024,f=-0.024) USER MOD Single : A 13 SER OG : rot -58:sc= 0.395 USER MOD Single : A 20 THR OG1 : rot 77:sc= 1.05 USER MOD Single : A 22 THR OG1 : rot -174:sc= 1.71 USER MOD Single : A 24 GLN : amide:sc= -0.0807 X(o=-0.081,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 165:sc= -0.277 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 165:sc= -0.12 (180deg=-0.362) USER MOD Single : A 40 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.14) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 53:sc= 0.868 USER MOD Single : A 50 GLN : amide:sc= -1.19 K(o=-1.2,f=-4.1!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.785 -21.803 16.820 1.00 74.43 N1+ ATOM 2 CA TYR A 1 -9.775 -22.363 17.732 1.00 0.20 C ATOM 3 C TYR A 1 -9.572 -21.831 19.147 1.00 23.41 C ATOM 4 O TYR A 1 -10.505 -21.330 19.775 1.00 15.31 O ATOM 5 CB TYR A 1 -9.693 -23.890 17.732 1.00 4.32 C ATOM 6 CG TYR A 1 -8.340 -24.424 17.319 1.00 0.24 C ATOM 7 CD1 TYR A 1 -8.028 -24.620 15.979 1.00 13.51 C ATOM 8 CD2 TYR A 1 -7.374 -24.735 18.268 1.00 11.20 C ATOM 9 CE1 TYR A 1 -6.795 -25.108 15.597 1.00 60.33 C ATOM 10 CE2 TYR A 1 -6.137 -25.222 17.895 1.00 22.11 C ATOM 11 CZ TYR A 1 -5.851 -25.406 16.558 1.00 34.43 C ATOM 12 OH TYR A 1 -4.621 -25.894 16.182 1.00 44.52 O ATOM 0 H1 TYR A 1 -9.264 -21.424 15.978 1.00 74.43 H new ATOM 0 H2 TYR A 1 -8.267 -21.038 17.297 1.00 74.43 H new ATOM 0 H3 TYR A 1 -8.117 -22.547 16.533 1.00 74.43 H new ATOM 0 HA TYR A 1 -10.763 -22.060 17.387 1.00 0.20 H new ATOM 0 HB2 TYR A 1 -9.930 -24.258 18.730 1.00 4.32 H new ATOM 0 HB3 TYR A 1 -10.452 -24.286 17.057 1.00 4.32 H new ATOM 0 HD1 TYR A 1 -8.763 -24.386 15.223 1.00 13.51 H new ATOM 0 HD2 TYR A 1 -7.595 -24.593 19.316 1.00 11.20 H new ATOM 0 HE1 TYR A 1 -6.570 -25.256 14.551 1.00 60.33 H new ATOM 0 HE2 TYR A 1 -5.397 -25.458 18.646 1.00 22.11 H new ATOM 0 HH TYR A 1 -4.074 -26.051 16.980 1.00 44.52 H new ATOM 21 N ARG A 2 -8.345 -21.943 19.645 1.00 41.24 N ATOM 22 CA ARG A 2 -8.018 -21.474 20.986 1.00 23.12 C ATOM 23 C ARG A 2 -6.507 -21.450 21.200 1.00 42.31 C ATOM 24 O ARG A 2 -6.027 -21.607 22.322 1.00 3.43 O ATOM 25 CB ARG A 2 -8.677 -22.370 22.037 1.00 11.52 C ATOM 26 CG ARG A 2 -8.606 -23.852 21.706 1.00 5.42 C ATOM 27 CD ARG A 2 -7.193 -24.390 21.869 1.00 72.44 C ATOM 28 NE ARG A 2 -6.654 -24.122 23.199 1.00 3.52 N ATOM 29 CZ ARG A 2 -6.971 -24.830 24.277 1.00 33.21 C ATOM 30 NH1 ARG A 2 -7.819 -25.845 24.182 1.00 42.41 N ATOM 31 NH2 ARG A 2 -6.438 -24.524 25.453 1.00 13.25 N ATOM 0 H ARG A 2 -7.561 -22.355 19.140 1.00 41.24 H new ATOM 0 HA ARG A 2 -8.400 -20.458 21.092 1.00 23.12 H new ATOM 0 HB2 ARG A 2 -8.197 -22.198 23.001 1.00 11.52 H new ATOM 0 HB3 ARG A 2 -9.722 -22.080 22.145 1.00 11.52 H new ATOM 0 HG2 ARG A 2 -9.284 -24.404 22.356 1.00 5.42 H new ATOM 0 HG3 ARG A 2 -8.943 -24.014 20.682 1.00 5.42 H new ATOM 0 HD2 ARG A 2 -7.191 -25.465 21.687 1.00 72.44 H new ATOM 0 HD3 ARG A 2 -6.545 -23.939 21.118 1.00 72.44 H new ATOM 0 HE ARG A 2 -5.998 -23.348 23.306 1.00 3.52 H new ATOM 0 HH11 ARG A 2 -8.230 -26.084 23.279 1.00 42.41 H new ATOM 0 HH12 ARG A 2 -8.061 -26.387 25.012 1.00 42.41 H new ATOM 0 HH21 ARG A 2 -5.784 -23.745 25.529 1.00 13.25 H new ATOM 0 HH22 ARG A 2 -6.682 -25.068 26.281 1.00 13.25 H new ATOM 42 N GLN A 3 -5.764 -21.251 20.116 1.00 42.03 N ATOM 43 CA GLN A 3 -4.308 -21.206 20.186 1.00 74.24 C ATOM 44 C GLN A 3 -3.794 -19.793 19.930 1.00 35.24 C ATOM 45 O GLN A 3 -4.539 -18.922 19.483 1.00 55.23 O ATOM 46 CB GLN A 3 -3.698 -22.174 19.171 1.00 33.41 C ATOM 47 CG GLN A 3 -3.551 -23.593 19.697 1.00 74.43 C ATOM 48 CD GLN A 3 -2.299 -23.780 20.530 1.00 63.12 C ATOM 49 OE1 GLN A 3 -2.171 -23.211 21.615 1.00 35.33 O ATOM 50 NE2 GLN A 3 -1.366 -24.579 20.027 1.00 1.21 N ATOM 0 H GLN A 3 -6.146 -21.118 19.180 1.00 42.03 H new ATOM 0 HA GLN A 3 -4.008 -21.506 21.190 1.00 74.24 H new ATOM 0 HB2 GLN A 3 -4.321 -22.190 18.276 1.00 33.41 H new ATOM 0 HB3 GLN A 3 -2.718 -21.803 18.871 1.00 33.41 H new ATOM 0 HG2 GLN A 3 -4.424 -23.846 20.299 1.00 74.43 H new ATOM 0 HG3 GLN A 3 -3.531 -24.287 18.857 1.00 74.43 H new ATOM 0 HE21 GLN A 3 -1.514 -25.030 19.124 1.00 1.21 H new ATOM 0 HE22 GLN A 3 -0.501 -24.742 20.543 1.00 1.21 H new ATOM 57 N SER A 4 -2.515 -19.573 20.219 1.00 52.13 N ATOM 58 CA SER A 4 -1.903 -18.264 20.024 1.00 61.43 C ATOM 59 C SER A 4 -2.027 -17.817 18.571 1.00 72.45 C ATOM 60 O SER A 4 -2.414 -18.597 17.701 1.00 44.45 O ATOM 61 CB SER A 4 -0.429 -18.302 20.434 1.00 71.12 C ATOM 62 OG SER A 4 -0.113 -17.225 21.298 1.00 24.44 O ATOM 0 H SER A 4 -1.883 -20.284 20.589 1.00 52.13 H new ATOM 0 HA SER A 4 -2.430 -17.546 20.652 1.00 61.43 H new ATOM 0 HB2 SER A 4 -0.211 -19.247 20.931 1.00 71.12 H new ATOM 0 HB3 SER A 4 0.200 -18.256 19.545 1.00 71.12 H new ATOM 0 HG SER A 4 0.834 -17.272 21.547 1.00 24.44 H new ATOM 67 N MET A 5 -1.694 -16.555 18.316 1.00 35.03 N ATOM 68 CA MET A 5 -1.767 -16.003 16.968 1.00 22.33 C ATOM 69 C MET A 5 -1.114 -14.627 16.909 1.00 64.41 C ATOM 70 O MET A 5 -1.300 -13.802 17.802 1.00 0.14 O ATOM 71 CB MET A 5 -3.224 -15.909 16.511 1.00 21.40 C ATOM 72 CG MET A 5 -3.381 -15.409 15.085 1.00 70.14 C ATOM 73 SD MET A 5 -3.963 -16.693 13.959 1.00 41.43 S ATOM 74 CE MET A 5 -4.232 -15.738 12.468 1.00 40.53 C ATOM 0 H MET A 5 -1.371 -15.896 19.025 1.00 35.03 H new ATOM 0 HA MET A 5 -1.226 -16.672 16.298 1.00 22.33 H new ATOM 0 HB2 MET A 5 -3.687 -16.892 16.596 1.00 21.40 H new ATOM 0 HB3 MET A 5 -3.765 -15.243 17.183 1.00 21.40 H new ATOM 0 HG2 MET A 5 -4.082 -14.574 15.072 1.00 70.14 H new ATOM 0 HG3 MET A 5 -2.424 -15.027 14.731 1.00 70.14 H new ATOM 0 HE1 MET A 5 -4.595 -16.394 11.676 1.00 40.53 H new ATOM 0 HE2 MET A 5 -4.971 -14.961 12.662 1.00 40.53 H new ATOM 0 HE3 MET A 5 -3.294 -15.278 12.157 1.00 40.53 H new ATOM 82 N ASN A 6 -0.345 -14.386 15.851 1.00 15.43 N ATOM 83 CA ASN A 6 0.336 -13.109 15.676 1.00 73.20 C ATOM 84 C ASN A 6 0.647 -12.855 14.204 1.00 22.13 C ATOM 85 O ASN A 6 0.195 -13.591 13.328 1.00 62.30 O ATOM 86 CB ASN A 6 1.629 -13.081 16.494 1.00 1.55 C ATOM 87 CG ASN A 6 2.793 -13.715 15.758 1.00 55.22 C ATOM 88 OD1 ASN A 6 3.893 -13.164 15.722 1.00 63.21 O ATOM 89 ND2 ASN A 6 2.555 -14.879 15.165 1.00 31.33 N ATOM 0 H ASN A 6 -0.178 -15.059 15.103 1.00 15.43 H new ATOM 0 HA ASN A 6 -0.328 -12.320 16.030 1.00 73.20 H new ATOM 0 HB2 ASN A 6 1.877 -12.049 16.740 1.00 1.55 H new ATOM 0 HB3 ASN A 6 1.471 -13.604 17.437 1.00 1.55 H new ATOM 0 HD21 ASN A 6 3.300 -15.353 14.654 1.00 31.33 H new ATOM 0 HD22 ASN A 6 1.627 -15.300 15.221 1.00 31.33 H new ATOM 95 N ASN A 7 1.424 -11.809 13.940 1.00 10.02 N ATOM 96 CA ASN A 7 1.796 -11.458 12.574 1.00 22.44 C ATOM 97 C ASN A 7 3.178 -10.814 12.536 1.00 11.22 C ATOM 98 O ASN A 7 3.423 -9.804 13.198 1.00 33.32 O ATOM 99 CB ASN A 7 0.760 -10.508 11.970 1.00 21.10 C ATOM 100 CG ASN A 7 -0.645 -10.791 12.467 1.00 64.33 C ATOM 101 OD1 ASN A 7 -1.075 -10.249 13.486 1.00 50.45 O ATOM 102 ND2 ASN A 7 -1.365 -11.644 11.750 1.00 61.13 N ATOM 0 H ASN A 7 1.808 -11.190 14.654 1.00 10.02 H new ATOM 0 HA ASN A 7 1.826 -12.374 11.984 1.00 22.44 H new ATOM 0 HB2 ASN A 7 1.028 -9.480 12.214 1.00 21.10 H new ATOM 0 HB3 ASN A 7 0.782 -10.594 10.884 1.00 21.10 H new ATOM 0 HD21 ASN A 7 -2.316 -11.875 12.036 1.00 61.13 H new ATOM 0 HD22 ASN A 7 -0.967 -12.069 10.912 1.00 61.13 H new ATOM 108 N PHE A 8 4.078 -11.403 11.755 1.00 24.21 N ATOM 109 CA PHE A 8 5.436 -10.886 11.630 1.00 64.50 C ATOM 110 C PHE A 8 5.427 -9.449 11.118 1.00 1.13 C ATOM 111 O PHE A 8 4.367 -8.844 10.958 1.00 24.13 O ATOM 112 CB PHE A 8 6.256 -11.770 10.689 1.00 75.04 C ATOM 113 CG PHE A 8 5.568 -12.054 9.383 1.00 33.51 C ATOM 114 CD1 PHE A 8 5.326 -11.036 8.476 1.00 11.44 C ATOM 115 CD2 PHE A 8 5.164 -13.341 9.063 1.00 65.22 C ATOM 116 CE1 PHE A 8 4.692 -11.294 7.276 1.00 65.52 C ATOM 117 CE2 PHE A 8 4.531 -13.606 7.863 1.00 24.35 C ATOM 118 CZ PHE A 8 4.296 -12.581 6.969 1.00 71.54 C ATOM 0 H PHE A 8 3.892 -12.238 11.200 1.00 24.21 H new ATOM 0 HA PHE A 8 5.894 -10.897 12.619 1.00 64.50 H new ATOM 0 HB2 PHE A 8 7.212 -11.286 10.489 1.00 75.04 H new ATOM 0 HB3 PHE A 8 6.475 -12.714 11.188 1.00 75.04 H new ATOM 0 HD1 PHE A 8 5.637 -10.028 8.710 1.00 11.44 H new ATOM 0 HD2 PHE A 8 5.346 -14.146 9.759 1.00 65.22 H new ATOM 0 HE1 PHE A 8 4.506 -10.490 6.579 1.00 65.52 H new ATOM 0 HE2 PHE A 8 4.221 -14.613 7.626 1.00 24.35 H new ATOM 0 HZ PHE A 8 3.803 -12.785 6.030 1.00 71.54 H new ATOM 127 N GLN A 9 6.614 -8.910 10.862 1.00 60.30 N ATOM 128 CA GLN A 9 6.743 -7.545 10.369 1.00 24.12 C ATOM 129 C GLN A 9 6.115 -7.404 8.986 1.00 63.23 C ATOM 130 O GLN A 9 5.080 -6.759 8.827 1.00 72.05 O ATOM 131 CB GLN A 9 8.216 -7.135 10.318 1.00 42.41 C ATOM 132 CG GLN A 9 9.006 -7.548 11.549 1.00 74.23 C ATOM 133 CD GLN A 9 8.340 -7.118 12.841 1.00 34.14 C ATOM 134 OE1 GLN A 9 7.831 -7.946 13.597 1.00 31.43 O ATOM 135 NE2 GLN A 9 8.340 -5.816 13.102 1.00 33.03 N ATOM 0 H GLN A 9 7.501 -9.398 10.988 1.00 60.30 H new ATOM 0 HA GLN A 9 6.214 -6.886 11.057 1.00 24.12 H new ATOM 0 HB2 GLN A 9 8.677 -7.578 9.435 1.00 42.41 H new ATOM 0 HB3 GLN A 9 8.279 -6.053 10.202 1.00 42.41 H new ATOM 0 HG2 GLN A 9 9.129 -8.631 11.551 1.00 74.23 H new ATOM 0 HG3 GLN A 9 10.005 -7.114 11.498 1.00 74.23 H new ATOM 0 HE21 GLN A 9 8.773 -5.165 12.448 1.00 33.03 H new ATOM 0 HE22 GLN A 9 7.907 -5.467 13.957 1.00 33.03 H new ATOM 142 N GLY A 10 6.750 -8.011 7.989 1.00 33.43 N ATOM 143 CA GLY A 10 6.239 -7.942 6.632 1.00 55.21 C ATOM 144 C GLY A 10 7.111 -8.691 5.644 1.00 12.14 C ATOM 145 O GLY A 10 7.193 -8.323 4.472 1.00 54.51 O ATOM 0 H GLY A 10 7.610 -8.550 8.096 1.00 33.43 H new ATOM 0 HA2 GLY A 10 5.230 -8.354 6.606 1.00 55.21 H new ATOM 0 HA3 GLY A 10 6.165 -6.898 6.328 1.00 55.21 H new ATOM 149 N LEU A 11 7.767 -9.745 6.118 1.00 0.31 N ATOM 150 CA LEU A 11 8.639 -10.549 5.269 1.00 44.42 C ATOM 151 C LEU A 11 7.916 -10.977 3.997 1.00 70.23 C ATOM 152 O LEU A 11 8.249 -10.528 2.899 1.00 4.14 O ATOM 153 CB LEU A 11 9.131 -11.781 6.030 1.00 70.23 C ATOM 154 CG LEU A 11 8.157 -12.373 7.050 1.00 44.12 C ATOM 155 CD1 LEU A 11 8.016 -13.873 6.846 1.00 65.42 C ATOM 156 CD2 LEU A 11 8.617 -12.066 8.467 1.00 42.12 C ATOM 0 H LEU A 11 7.711 -10.063 7.086 1.00 0.31 H new ATOM 0 HA LEU A 11 9.497 -9.937 4.989 1.00 44.42 H new ATOM 0 HB2 LEU A 11 9.381 -12.555 5.305 1.00 70.23 H new ATOM 0 HB3 LEU A 11 10.054 -11.519 6.548 1.00 70.23 H new ATOM 0 HG LEU A 11 7.180 -11.914 6.899 1.00 44.12 H new ATOM 0 HD11 LEU A 11 7.319 -14.276 7.581 1.00 65.42 H new ATOM 0 HD12 LEU A 11 7.639 -14.070 5.842 1.00 65.42 H new ATOM 0 HD13 LEU A 11 8.988 -14.350 6.968 1.00 65.42 H new ATOM 0 HD21 LEU A 11 7.912 -12.495 9.179 1.00 42.12 H new ATOM 0 HD22 LEU A 11 9.605 -12.497 8.630 1.00 42.12 H new ATOM 0 HD23 LEU A 11 8.664 -10.986 8.608 1.00 42.12 H new ATOM 167 N ARG A 12 6.924 -11.848 4.151 1.00 14.22 N ATOM 168 CA ARG A 12 6.152 -12.337 3.014 1.00 22.11 C ATOM 169 C ARG A 12 5.008 -11.383 2.683 1.00 61.12 C ATOM 170 O ARG A 12 4.636 -11.224 1.520 1.00 21.14 O ATOM 171 CB ARG A 12 5.599 -13.732 3.308 1.00 25.44 C ATOM 172 CG ARG A 12 6.671 -14.805 3.402 1.00 12.32 C ATOM 173 CD ARG A 12 6.221 -15.967 4.273 1.00 31.40 C ATOM 174 NE ARG A 12 7.324 -16.868 4.598 1.00 72.25 N ATOM 175 CZ ARG A 12 7.182 -17.977 5.314 1.00 21.31 C ATOM 176 NH1 ARG A 12 5.988 -18.320 5.779 1.00 23.32 N ATOM 177 NH2 ARG A 12 8.234 -18.746 5.567 1.00 42.40 N ATOM 0 H ARG A 12 6.636 -12.230 5.052 1.00 14.22 H new ATOM 0 HA ARG A 12 6.817 -12.392 2.152 1.00 22.11 H new ATOM 0 HB2 ARG A 12 5.043 -13.703 4.245 1.00 25.44 H new ATOM 0 HB3 ARG A 12 4.891 -14.005 2.526 1.00 25.44 H new ATOM 0 HG2 ARG A 12 6.911 -15.169 2.403 1.00 12.32 H new ATOM 0 HG3 ARG A 12 7.584 -14.374 3.812 1.00 12.32 H new ATOM 0 HD2 ARG A 12 5.785 -15.581 5.194 1.00 31.40 H new ATOM 0 HD3 ARG A 12 5.438 -16.524 3.758 1.00 31.40 H new ATOM 0 HE ARG A 12 8.255 -16.632 4.256 1.00 72.25 H new ATOM 0 HH11 ARG A 12 5.177 -17.731 5.587 1.00 23.32 H new ATOM 0 HH12 ARG A 12 5.880 -19.172 6.329 1.00 23.32 H new ATOM 0 HH21 ARG A 12 9.154 -18.485 5.211 1.00 42.40 H new ATOM 0 HH22 ARG A 12 8.123 -19.598 6.117 1.00 42.40 H new ATOM 188 N SER A 13 4.454 -10.751 3.713 1.00 32.44 N ATOM 189 CA SER A 13 3.349 -9.817 3.533 1.00 61.10 C ATOM 190 C SER A 13 2.284 -10.406 2.613 1.00 33.22 C ATOM 191 O SER A 13 1.653 -9.690 1.836 1.00 13.23 O ATOM 192 CB SER A 13 3.861 -8.496 2.957 1.00 42.45 C ATOM 193 OG SER A 13 2.860 -7.494 3.011 1.00 12.02 O ATOM 0 H SER A 13 4.753 -10.869 4.681 1.00 32.44 H new ATOM 0 HA SER A 13 2.899 -9.631 4.508 1.00 61.10 H new ATOM 0 HB2 SER A 13 4.738 -8.168 3.515 1.00 42.45 H new ATOM 0 HB3 SER A 13 4.177 -8.644 1.924 1.00 42.45 H new ATOM 0 HG SER A 13 2.071 -7.793 2.513 1.00 12.02 H new ATOM 198 N PHE A 14 2.089 -11.718 2.709 1.00 72.15 N ATOM 199 CA PHE A 14 1.101 -12.406 1.885 1.00 63.31 C ATOM 200 C PHE A 14 1.093 -13.902 2.183 1.00 71.55 C ATOM 201 O PHE A 14 2.136 -14.499 2.448 1.00 12.02 O ATOM 202 CB PHE A 14 1.390 -12.170 0.401 1.00 35.22 C ATOM 203 CG PHE A 14 0.594 -13.059 -0.512 1.00 52.23 C ATOM 204 CD1 PHE A 14 0.877 -14.412 -0.603 1.00 14.53 C ATOM 205 CD2 PHE A 14 -0.436 -12.539 -1.279 1.00 73.22 C ATOM 206 CE1 PHE A 14 0.146 -15.230 -1.444 1.00 33.43 C ATOM 207 CE2 PHE A 14 -1.170 -13.354 -2.121 1.00 12.12 C ATOM 208 CZ PHE A 14 -0.879 -14.701 -2.202 1.00 34.21 C ATOM 0 H PHE A 14 2.602 -12.325 3.348 1.00 72.15 H new ATOM 0 HA PHE A 14 0.118 -12.001 2.124 1.00 63.31 H new ATOM 0 HB2 PHE A 14 1.177 -11.129 0.158 1.00 35.22 H new ATOM 0 HB3 PHE A 14 2.452 -12.330 0.216 1.00 35.22 H new ATOM 0 HD1 PHE A 14 1.677 -14.832 -0.011 1.00 14.53 H new ATOM 0 HD2 PHE A 14 -0.668 -11.486 -1.219 1.00 73.22 H new ATOM 0 HE1 PHE A 14 0.377 -16.283 -1.508 1.00 33.43 H new ATOM 0 HE2 PHE A 14 -1.970 -12.937 -2.715 1.00 12.12 H new ATOM 0 HZ PHE A 14 -1.452 -15.340 -2.857 1.00 34.21 H new ATOM 217 N GLY A 15 -0.092 -14.503 2.137 1.00 12.20 N ATOM 218 CA GLY A 15 -0.215 -15.924 2.404 1.00 13.41 C ATOM 219 C GLY A 15 -1.575 -16.471 2.017 1.00 51.04 C ATOM 220 O GLY A 15 -2.008 -17.501 2.534 1.00 54.42 O ATOM 0 H GLY A 15 -0.969 -14.031 1.919 1.00 12.20 H new ATOM 0 HA2 GLY A 15 0.559 -16.462 1.856 1.00 13.41 H new ATOM 0 HA3 GLY A 15 -0.041 -16.108 3.464 1.00 13.41 H new ATOM 224 N CYS A 16 -2.252 -15.779 1.105 1.00 31.45 N ATOM 225 CA CYS A 16 -3.572 -16.200 0.650 1.00 24.30 C ATOM 226 C CYS A 16 -3.839 -15.711 -0.770 1.00 60.04 C ATOM 227 O CYS A 16 -3.596 -14.547 -1.092 1.00 73.32 O ATOM 228 CB CYS A 16 -4.652 -15.671 1.595 1.00 62.21 C ATOM 229 SG CYS A 16 -4.353 -13.976 2.193 1.00 60.14 S ATOM 0 H CYS A 16 -1.908 -14.925 0.667 1.00 31.45 H new ATOM 0 HA CYS A 16 -3.599 -17.290 0.651 1.00 24.30 H new ATOM 0 HB2 CYS A 16 -5.614 -15.700 1.083 1.00 62.21 H new ATOM 0 HB3 CYS A 16 -4.728 -16.339 2.453 1.00 62.21 H new ATOM 233 N ARG A 17 -4.339 -16.607 -1.614 1.00 55.22 N ATOM 234 CA ARG A 17 -4.638 -16.267 -3.000 1.00 12.23 C ATOM 235 C ARG A 17 -5.719 -15.192 -3.075 1.00 62.23 C ATOM 236 O ARG A 17 -5.547 -14.170 -3.742 1.00 35.41 O ATOM 237 CB ARG A 17 -5.089 -17.512 -3.766 1.00 51.24 C ATOM 238 CG ARG A 17 -4.358 -17.713 -5.084 1.00 74.00 C ATOM 239 CD ARG A 17 -4.500 -16.501 -5.991 1.00 12.42 C ATOM 240 NE ARG A 17 -3.939 -16.740 -7.318 1.00 44.22 N ATOM 241 CZ ARG A 17 -4.496 -17.542 -8.218 1.00 13.35 C ATOM 242 NH1 ARG A 17 -5.625 -18.177 -7.936 1.00 11.11 N ATOM 243 NH2 ARG A 17 -3.925 -17.709 -9.404 1.00 40.33 N ATOM 0 H ARG A 17 -4.546 -17.574 -1.363 1.00 55.22 H new ATOM 0 HA ARG A 17 -3.729 -15.876 -3.457 1.00 12.23 H new ATOM 0 HB2 ARG A 17 -4.937 -18.390 -3.138 1.00 51.24 H new ATOM 0 HB3 ARG A 17 -6.159 -17.441 -3.961 1.00 51.24 H new ATOM 0 HG2 ARG A 17 -3.302 -17.902 -4.890 1.00 74.00 H new ATOM 0 HG3 ARG A 17 -4.752 -18.595 -5.589 1.00 74.00 H new ATOM 0 HD2 ARG A 17 -5.554 -16.240 -6.085 1.00 12.42 H new ATOM 0 HD3 ARG A 17 -4.000 -15.647 -5.535 1.00 12.42 H new ATOM 0 HE ARG A 17 -3.072 -16.265 -7.567 1.00 44.22 H new ATOM 0 HH11 ARG A 17 -6.068 -18.050 -7.026 1.00 11.11 H new ATOM 0 HH12 ARG A 17 -6.051 -18.792 -8.629 1.00 11.11 H new ATOM 0 HH21 ARG A 17 -3.057 -17.221 -9.625 1.00 40.33 H new ATOM 0 HH22 ARG A 17 -4.354 -18.325 -10.094 1.00 40.33 H new ATOM 254 N PHE A 18 -6.830 -15.428 -2.387 1.00 74.23 N ATOM 255 CA PHE A 18 -7.939 -14.482 -2.377 1.00 42.23 C ATOM 256 C PHE A 18 -8.752 -14.609 -1.092 1.00 72.12 C ATOM 257 O PHE A 18 -8.609 -15.579 -0.349 1.00 33.12 O ATOM 258 CB PHE A 18 -8.843 -14.709 -3.590 1.00 33.32 C ATOM 259 CG PHE A 18 -8.523 -13.814 -4.753 1.00 14.24 C ATOM 260 CD1 PHE A 18 -9.100 -12.558 -4.857 1.00 32.23 C ATOM 261 CD2 PHE A 18 -7.646 -14.227 -5.742 1.00 63.31 C ATOM 262 CE1 PHE A 18 -8.808 -11.732 -5.926 1.00 32.23 C ATOM 263 CE2 PHE A 18 -7.350 -13.406 -6.814 1.00 43.21 C ATOM 264 CZ PHE A 18 -7.931 -12.156 -6.904 1.00 52.03 C ATOM 0 H PHE A 18 -6.987 -16.267 -1.828 1.00 74.23 H new ATOM 0 HA PHE A 18 -7.524 -13.475 -2.425 1.00 42.23 H new ATOM 0 HB2 PHE A 18 -8.757 -15.748 -3.907 1.00 33.32 H new ATOM 0 HB3 PHE A 18 -9.880 -14.551 -3.295 1.00 33.32 H new ATOM 0 HD1 PHE A 18 -9.786 -12.221 -4.094 1.00 32.23 H new ATOM 0 HD2 PHE A 18 -7.188 -15.203 -5.675 1.00 63.31 H new ATOM 0 HE1 PHE A 18 -9.265 -10.756 -5.996 1.00 32.23 H new ATOM 0 HE2 PHE A 18 -6.666 -13.741 -7.580 1.00 43.21 H new ATOM 0 HZ PHE A 18 -7.699 -11.511 -7.739 1.00 52.03 H new ATOM 273 N GLY A 19 -9.604 -13.621 -0.837 1.00 40.24 N ATOM 274 CA GLY A 19 -10.427 -13.641 0.358 1.00 5.24 C ATOM 275 C GLY A 19 -9.980 -12.619 1.386 1.00 15.10 C ATOM 276 O GLY A 19 -10.720 -11.691 1.712 1.00 51.43 O ATOM 0 H GLY A 19 -9.739 -12.807 -1.437 1.00 40.24 H new ATOM 0 HA2 GLY A 19 -11.464 -13.447 0.085 1.00 5.24 H new ATOM 0 HA3 GLY A 19 -10.395 -14.636 0.801 1.00 5.24 H new ATOM 280 N THR A 20 -8.766 -12.791 1.901 1.00 54.43 N ATOM 281 CA THR A 20 -8.224 -11.879 2.899 1.00 43.22 C ATOM 282 C THR A 20 -7.114 -11.015 2.310 1.00 11.22 C ATOM 283 O THR A 20 -6.931 -9.865 2.709 1.00 64.24 O ATOM 284 CB THR A 20 -7.671 -12.644 4.117 1.00 40.42 C ATOM 285 OG1 THR A 20 -7.219 -13.942 3.716 1.00 50.20 O ATOM 286 CG2 THR A 20 -8.734 -12.782 5.197 1.00 71.04 C ATOM 0 H THR A 20 -8.140 -13.554 1.643 1.00 54.43 H new ATOM 0 HA THR A 20 -9.046 -11.240 3.222 1.00 43.22 H new ATOM 0 HB THR A 20 -6.833 -12.078 4.524 1.00 40.42 H new ATOM 0 HG1 THR A 20 -6.353 -13.862 3.265 1.00 50.20 H new ATOM 0 HG21 THR A 20 -8.321 -13.325 6.047 1.00 71.04 H new ATOM 0 HG22 THR A 20 -9.055 -11.792 5.521 1.00 71.04 H new ATOM 0 HG23 THR A 20 -9.589 -13.328 4.798 1.00 71.04 H new ATOM 294 N CYS A 21 -6.378 -11.577 1.357 1.00 42.35 N ATOM 295 CA CYS A 21 -5.286 -10.857 0.711 1.00 63.41 C ATOM 296 C CYS A 21 -5.094 -11.335 -0.725 1.00 54.04 C ATOM 297 O CYS A 21 -5.225 -12.524 -1.020 1.00 12.25 O ATOM 298 CB CYS A 21 -3.988 -11.044 1.500 1.00 34.40 C ATOM 299 SG CYS A 21 -3.269 -12.713 1.365 1.00 72.11 S ATOM 0 H CYS A 21 -6.517 -12.528 1.015 1.00 42.35 H new ATOM 0 HA CYS A 21 -5.543 -9.798 0.692 1.00 63.41 H new ATOM 0 HB2 CYS A 21 -3.256 -10.315 1.152 1.00 34.40 H new ATOM 0 HB3 CYS A 21 -4.180 -10.827 2.551 1.00 34.40 H new ATOM 303 N THR A 22 -4.783 -10.400 -1.618 1.00 25.14 N ATOM 304 CA THR A 22 -4.574 -10.724 -3.023 1.00 71.45 C ATOM 305 C THR A 22 -4.135 -9.496 -3.812 1.00 5.24 C ATOM 306 O THR A 22 -4.050 -8.395 -3.267 1.00 42.44 O ATOM 307 CB THR A 22 -5.852 -11.301 -3.662 1.00 61.13 C ATOM 308 OG1 THR A 22 -5.551 -11.841 -4.955 1.00 12.24 O ATOM 309 CG2 THR A 22 -6.923 -10.229 -3.791 1.00 21.44 C ATOM 0 H THR A 22 -4.670 -9.412 -1.392 1.00 25.14 H new ATOM 0 HA THR A 22 -3.786 -11.476 -3.060 1.00 71.45 H new ATOM 0 HB THR A 22 -6.230 -12.094 -3.016 1.00 61.13 H new ATOM 0 HG1 THR A 22 -6.382 -12.114 -5.397 1.00 12.24 H new ATOM 0 HG21 THR A 22 -7.816 -10.659 -4.245 1.00 21.44 H new ATOM 0 HG22 THR A 22 -7.169 -9.840 -2.803 1.00 21.44 H new ATOM 0 HG23 THR A 22 -6.552 -9.418 -4.418 1.00 21.44 H new ATOM 317 N VAL A 23 -3.859 -9.690 -5.097 1.00 24.12 N ATOM 318 CA VAL A 23 -3.430 -8.597 -5.961 1.00 71.32 C ATOM 319 C VAL A 23 -4.399 -7.423 -5.884 1.00 2.44 C ATOM 320 O VAL A 23 -4.005 -6.269 -6.048 1.00 42.10 O ATOM 321 CB VAL A 23 -3.310 -9.054 -7.427 1.00 3.24 C ATOM 322 CG1 VAL A 23 -2.430 -10.291 -7.530 1.00 54.22 C ATOM 323 CG2 VAL A 23 -4.688 -9.318 -8.016 1.00 64.42 C ATOM 0 H VAL A 23 -3.925 -10.595 -5.563 1.00 24.12 H new ATOM 0 HA VAL A 23 -2.450 -8.279 -5.606 1.00 71.32 H new ATOM 0 HB VAL A 23 -2.841 -8.256 -8.002 1.00 3.24 H new ATOM 0 HG11 VAL A 23 -2.357 -10.600 -8.573 1.00 54.22 H new ATOM 0 HG12 VAL A 23 -1.435 -10.062 -7.148 1.00 54.22 H new ATOM 0 HG13 VAL A 23 -2.867 -11.098 -6.943 1.00 54.22 H new ATOM 0 HG21 VAL A 23 -4.585 -9.640 -9.052 1.00 64.42 H new ATOM 0 HG22 VAL A 23 -5.186 -10.099 -7.441 1.00 64.42 H new ATOM 0 HG23 VAL A 23 -5.281 -8.405 -7.977 1.00 64.42 H new ATOM 333 N GLN A 24 -5.668 -7.727 -5.632 1.00 54.40 N ATOM 334 CA GLN A 24 -6.696 -6.696 -5.533 1.00 62.34 C ATOM 335 C GLN A 24 -6.537 -5.891 -4.248 1.00 62.33 C ATOM 336 O GLN A 24 -6.808 -4.691 -4.217 1.00 1.24 O ATOM 337 CB GLN A 24 -8.087 -7.326 -5.586 1.00 10.33 C ATOM 338 CG GLN A 24 -8.648 -7.448 -6.993 1.00 53.53 C ATOM 339 CD GLN A 24 -10.162 -7.360 -7.028 1.00 71.51 C ATOM 340 OE1 GLN A 24 -10.737 -6.680 -7.877 1.00 60.13 O ATOM 341 NE2 GLN A 24 -10.816 -8.052 -6.102 1.00 15.01 N ATOM 0 H GLN A 24 -6.009 -8.678 -5.493 1.00 54.40 H new ATOM 0 HA GLN A 24 -6.580 -6.020 -6.380 1.00 62.34 H new ATOM 0 HB2 GLN A 24 -8.045 -8.317 -5.134 1.00 10.33 H new ATOM 0 HB3 GLN A 24 -8.770 -6.729 -4.982 1.00 10.33 H new ATOM 0 HG2 GLN A 24 -8.228 -6.660 -7.617 1.00 53.53 H new ATOM 0 HG3 GLN A 24 -8.333 -8.398 -7.424 1.00 53.53 H new ATOM 0 HE21 GLN A 24 -10.299 -8.603 -5.417 1.00 15.01 H new ATOM 0 HE22 GLN A 24 -11.835 -8.033 -6.076 1.00 15.01 H new ATOM 348 N LYS A 25 -6.095 -6.559 -3.187 1.00 55.03 N ATOM 349 CA LYS A 25 -5.898 -5.908 -1.899 1.00 0.33 C ATOM 350 C LYS A 25 -4.473 -5.382 -1.766 1.00 61.02 C ATOM 351 O LYS A 25 -4.150 -4.662 -0.820 1.00 33.04 O ATOM 352 CB LYS A 25 -6.201 -6.882 -0.759 1.00 34.33 C ATOM 353 CG LYS A 25 -7.686 -7.095 -0.519 1.00 21.02 C ATOM 354 CD LYS A 25 -8.317 -7.922 -1.627 1.00 1.04 C ATOM 355 CE LYS A 25 -9.749 -8.309 -1.287 1.00 24.24 C ATOM 356 NZ LYS A 25 -10.444 -8.935 -2.444 1.00 75.20 N1+ ATOM 0 H LYS A 25 -5.866 -7.553 -3.195 1.00 55.03 H new ATOM 0 HA LYS A 25 -6.585 -5.064 -1.840 1.00 0.33 H new ATOM 0 HB2 LYS A 25 -5.736 -7.843 -0.980 1.00 34.33 H new ATOM 0 HB3 LYS A 25 -5.743 -6.509 0.157 1.00 34.33 H new ATOM 0 HG2 LYS A 25 -7.833 -7.595 0.438 1.00 21.02 H new ATOM 0 HG3 LYS A 25 -8.187 -6.129 -0.454 1.00 21.02 H new ATOM 0 HD2 LYS A 25 -8.303 -7.356 -2.558 1.00 1.04 H new ATOM 0 HD3 LYS A 25 -7.725 -8.822 -1.793 1.00 1.04 H new ATOM 0 HE2 LYS A 25 -9.748 -9.002 -0.446 1.00 24.24 H new ATOM 0 HE3 LYS A 25 -10.299 -7.423 -0.969 1.00 24.24 H new ATOM 0 HZ1 LYS A 25 -11.416 -9.184 -2.172 1.00 75.20 H new ATOM 0 HZ2 LYS A 25 -10.468 -8.265 -3.239 1.00 75.20 H new ATOM 0 HZ3 LYS A 25 -9.934 -9.795 -2.732 1.00 75.20 H new ATOM 366 N LEU A 26 -3.622 -5.745 -2.721 1.00 22.12 N ATOM 367 CA LEU A 26 -2.230 -5.309 -2.712 1.00 2.23 C ATOM 368 C LEU A 26 -2.018 -4.146 -3.676 1.00 64.13 C ATOM 369 O LEU A 26 -1.241 -3.233 -3.401 1.00 64.12 O ATOM 370 CB LEU A 26 -1.309 -6.471 -3.084 1.00 45.13 C ATOM 371 CG LEU A 26 0.111 -6.092 -3.506 1.00 62.13 C ATOM 372 CD1 LEU A 26 0.887 -5.529 -2.325 1.00 3.11 C ATOM 373 CD2 LEU A 26 0.833 -7.297 -4.094 1.00 20.04 C ATOM 0 H LEU A 26 -3.872 -6.340 -3.511 1.00 22.12 H new ATOM 0 HA LEU A 26 -1.987 -4.970 -1.705 1.00 2.23 H new ATOM 0 HB2 LEU A 26 -1.245 -7.146 -2.230 1.00 45.13 H new ATOM 0 HB3 LEU A 26 -1.772 -7.029 -3.898 1.00 45.13 H new ATOM 0 HG LEU A 26 0.047 -5.321 -4.274 1.00 62.13 H new ATOM 0 HD11 LEU A 26 1.895 -5.265 -2.645 1.00 3.11 H new ATOM 0 HD12 LEU A 26 0.381 -4.640 -1.948 1.00 3.11 H new ATOM 0 HD13 LEU A 26 0.941 -6.278 -1.535 1.00 3.11 H new ATOM 0 HD21 LEU A 26 1.842 -7.008 -4.389 1.00 20.04 H new ATOM 0 HD22 LEU A 26 0.886 -8.090 -3.348 1.00 20.04 H new ATOM 0 HD23 LEU A 26 0.289 -7.657 -4.967 1.00 20.04 H new ATOM 384 N ALA A 27 -2.715 -4.187 -4.807 1.00 24.35 N ATOM 385 CA ALA A 27 -2.606 -3.135 -5.809 1.00 53.25 C ATOM 386 C ALA A 27 -3.103 -1.801 -5.263 1.00 52.24 C ATOM 387 O ALA A 27 -2.860 -0.747 -5.854 1.00 75.40 O ATOM 388 CB ALA A 27 -3.382 -3.517 -7.062 1.00 32.04 C ATOM 0 H ALA A 27 -3.361 -4.938 -5.052 1.00 24.35 H new ATOM 0 HA ALA A 27 -1.553 -3.022 -6.067 1.00 53.25 H new ATOM 0 HB1 ALA A 27 -3.292 -2.722 -7.802 1.00 32.04 H new ATOM 0 HB2 ALA A 27 -2.978 -4.442 -7.472 1.00 32.04 H new ATOM 0 HB3 ALA A 27 -4.433 -3.660 -6.810 1.00 32.04 H new ATOM 394 N HIS A 28 -3.800 -1.853 -4.133 1.00 5.45 N ATOM 395 CA HIS A 28 -4.331 -0.648 -3.506 1.00 53.32 C ATOM 396 C HIS A 28 -3.243 0.412 -3.359 1.00 2.24 C ATOM 397 O HIS A 28 -3.526 1.610 -3.370 1.00 30.11 O ATOM 398 CB HIS A 28 -4.926 -0.978 -2.137 1.00 34.30 C ATOM 399 CG HIS A 28 -3.897 -1.163 -1.065 1.00 44.15 C ATOM 400 ND1 HIS A 28 -3.817 -0.355 0.049 1.00 22.55 N ATOM 401 CD2 HIS A 28 -2.901 -2.071 -0.942 1.00 20.25 C ATOM 402 CE1 HIS A 28 -2.816 -0.757 0.811 1.00 32.14 C ATOM 403 NE2 HIS A 28 -2.245 -1.798 0.233 1.00 63.34 N ATOM 0 H HIS A 28 -4.010 -2.717 -3.633 1.00 5.45 H new ATOM 0 HA HIS A 28 -5.117 -0.251 -4.148 1.00 53.32 H new ATOM 0 HB2 HIS A 28 -5.605 -0.178 -1.843 1.00 34.30 H new ATOM 0 HB3 HIS A 28 -5.521 -1.887 -2.218 1.00 34.30 H new ATOM 0 HD1 HIS A 28 -4.435 0.431 0.253 1.00 22.55 H new ATOM 0 HD2 HIS A 28 -2.666 -2.863 -1.638 1.00 20.25 H new ATOM 0 HE1 HIS A 28 -2.516 -0.310 1.747 1.00 32.14 H new ATOM 410 N GLN A 29 -2.000 -0.037 -3.219 1.00 12.44 N ATOM 411 CA GLN A 29 -0.872 0.873 -3.068 1.00 2.44 C ATOM 412 C GLN A 29 -0.082 0.982 -4.368 1.00 52.10 C ATOM 413 O GLN A 29 0.703 1.913 -4.552 1.00 40.31 O ATOM 414 CB GLN A 29 0.045 0.400 -1.938 1.00 72.11 C ATOM 415 CG GLN A 29 0.376 -1.082 -2.005 1.00 34.25 C ATOM 416 CD GLN A 29 1.495 -1.474 -1.059 1.00 50.53 C ATOM 417 OE1 GLN A 29 2.673 -1.279 -1.360 1.00 63.23 O ATOM 418 NE2 GLN A 29 1.133 -2.028 0.091 1.00 13.41 N ATOM 0 H GLN A 29 -1.749 -1.026 -3.207 1.00 12.44 H new ATOM 0 HA GLN A 29 -1.264 1.859 -2.819 1.00 2.44 H new ATOM 0 HB2 GLN A 29 0.972 0.973 -1.969 1.00 72.11 H new ATOM 0 HB3 GLN A 29 -0.430 0.615 -0.981 1.00 72.11 H new ATOM 0 HG2 GLN A 29 -0.516 -1.661 -1.766 1.00 34.25 H new ATOM 0 HG3 GLN A 29 0.660 -1.341 -3.025 1.00 34.25 H new ATOM 0 HE21 GLN A 29 0.145 -2.171 0.299 1.00 13.41 H new ATOM 0 HE22 GLN A 29 1.843 -2.311 0.767 1.00 13.41 H new ATOM 425 N ILE A 30 -0.294 0.025 -5.265 1.00 14.33 N ATOM 426 CA ILE A 30 0.397 0.014 -6.548 1.00 65.03 C ATOM 427 C ILE A 30 0.152 1.309 -7.316 1.00 5.20 C ATOM 428 O ILE A 30 1.024 1.787 -8.042 1.00 2.42 O ATOM 429 CB ILE A 30 -0.046 -1.176 -7.417 1.00 75.30 C ATOM 430 CG1 ILE A 30 0.797 -2.413 -7.095 1.00 14.12 C ATOM 431 CG2 ILE A 30 0.062 -0.825 -8.893 1.00 60.51 C ATOM 432 CD1 ILE A 30 0.989 -2.643 -5.612 1.00 12.11 C ATOM 0 H ILE A 30 -0.939 -0.753 -5.127 1.00 14.33 H new ATOM 0 HA ILE A 30 1.461 -0.082 -6.331 1.00 65.03 H new ATOM 0 HB ILE A 30 -1.089 -1.401 -7.193 1.00 75.30 H new ATOM 0 HG12 ILE A 30 0.321 -3.291 -7.532 1.00 14.12 H new ATOM 0 HG13 ILE A 30 1.774 -2.311 -7.568 1.00 14.12 H new ATOM 0 HG21 ILE A 30 -0.255 -1.677 -9.494 1.00 60.51 H new ATOM 0 HG22 ILE A 30 -0.577 0.031 -9.111 1.00 60.51 H new ATOM 0 HG23 ILE A 30 1.096 -0.576 -9.133 1.00 60.51 H new ATOM 0 HD11 ILE A 30 1.595 -3.536 -5.458 1.00 12.11 H new ATOM 0 HD12 ILE A 30 1.492 -1.782 -5.172 1.00 12.11 H new ATOM 0 HD13 ILE A 30 0.018 -2.777 -5.136 1.00 12.11 H new ATOM 443 N TYR A 31 -1.039 1.872 -7.149 1.00 0.40 N ATOM 444 CA TYR A 31 -1.401 3.111 -7.827 1.00 1.10 C ATOM 445 C TYR A 31 -1.390 4.287 -6.855 1.00 63.42 C ATOM 446 O TYR A 31 -1.914 5.359 -7.156 1.00 1.13 O ATOM 447 CB TYR A 31 -2.782 2.981 -8.471 1.00 0.55 C ATOM 448 CG TYR A 31 -3.855 2.513 -7.513 1.00 54.55 C ATOM 449 CD1 TYR A 31 -4.465 3.401 -6.636 1.00 21.22 C ATOM 450 CD2 TYR A 31 -4.260 1.185 -7.487 1.00 70.40 C ATOM 451 CE1 TYR A 31 -5.446 2.978 -5.759 1.00 64.11 C ATOM 452 CE2 TYR A 31 -5.239 0.753 -6.614 1.00 73.03 C ATOM 453 CZ TYR A 31 -5.829 1.653 -5.752 1.00 4.55 C ATOM 454 OH TYR A 31 -6.806 1.229 -4.881 1.00 22.31 O ATOM 0 H TYR A 31 -1.771 1.490 -6.550 1.00 0.40 H new ATOM 0 HA TYR A 31 -0.661 3.298 -8.605 1.00 1.10 H new ATOM 0 HB2 TYR A 31 -3.073 3.946 -8.886 1.00 0.55 H new ATOM 0 HB3 TYR A 31 -2.721 2.281 -9.305 1.00 0.55 H new ATOM 0 HD1 TYR A 31 -4.168 4.439 -6.640 1.00 21.22 H new ATOM 0 HD2 TYR A 31 -3.801 0.477 -8.162 1.00 70.40 H new ATOM 0 HE1 TYR A 31 -5.910 3.681 -5.083 1.00 64.11 H new ATOM 0 HE2 TYR A 31 -5.541 -0.284 -6.607 1.00 73.03 H new ATOM 0 HH TYR A 31 -7.129 0.346 -5.157 1.00 22.31 H new ATOM 463 N GLN A 32 -0.787 4.077 -5.689 1.00 60.41 N ATOM 464 CA GLN A 32 -0.706 5.119 -4.673 1.00 44.13 C ATOM 465 C GLN A 32 0.618 5.871 -4.766 1.00 73.21 C ATOM 466 O GLN A 32 0.688 7.064 -4.472 1.00 5.01 O ATOM 467 CB GLN A 32 -0.864 4.513 -3.277 1.00 20.41 C ATOM 468 CG GLN A 32 -2.311 4.274 -2.878 1.00 51.40 C ATOM 469 CD GLN A 32 -2.920 5.459 -2.153 1.00 71.22 C ATOM 470 OE1 GLN A 32 -3.680 6.233 -2.734 1.00 41.25 O ATOM 471 NE2 GLN A 32 -2.588 5.605 -0.876 1.00 23.15 N ATOM 0 H GLN A 32 -0.348 3.195 -5.425 1.00 60.41 H new ATOM 0 HA GLN A 32 -1.517 5.826 -4.850 1.00 44.13 H new ATOM 0 HB2 GLN A 32 -0.324 3.567 -3.237 1.00 20.41 H new ATOM 0 HB3 GLN A 32 -0.399 5.176 -2.547 1.00 20.41 H new ATOM 0 HG2 GLN A 32 -2.899 4.057 -3.770 1.00 51.40 H new ATOM 0 HG3 GLN A 32 -2.367 3.393 -2.238 1.00 51.40 H new ATOM 0 HE21 GLN A 32 -1.954 4.939 -0.434 1.00 23.15 H new ATOM 0 HE22 GLN A 32 -2.967 6.383 -0.336 1.00 23.15 H new ATOM 478 N PHE A 33 1.665 5.163 -5.179 1.00 4.44 N ATOM 479 CA PHE A 33 2.988 5.764 -5.310 1.00 23.30 C ATOM 480 C PHE A 33 3.187 6.341 -6.708 1.00 40.32 C ATOM 481 O PHE A 33 4.132 7.093 -6.954 1.00 13.24 O ATOM 482 CB PHE A 33 4.073 4.726 -5.015 1.00 64.10 C ATOM 483 CG PHE A 33 4.237 3.704 -6.103 1.00 10.22 C ATOM 484 CD1 PHE A 33 5.050 3.959 -7.195 1.00 73.33 C ATOM 485 CD2 PHE A 33 3.575 2.488 -6.035 1.00 25.24 C ATOM 486 CE1 PHE A 33 5.203 3.020 -8.198 1.00 73.23 C ATOM 487 CE2 PHE A 33 3.725 1.545 -7.033 1.00 55.23 C ATOM 488 CZ PHE A 33 4.538 1.812 -8.118 1.00 1.11 C ATOM 0 H PHE A 33 1.623 4.175 -5.428 1.00 4.44 H new ATOM 0 HA PHE A 33 3.065 6.576 -4.587 1.00 23.30 H new ATOM 0 HB2 PHE A 33 5.023 5.238 -4.863 1.00 64.10 H new ATOM 0 HB3 PHE A 33 3.833 4.216 -4.082 1.00 64.10 H new ATOM 0 HD1 PHE A 33 5.571 4.903 -7.264 1.00 73.33 H new ATOM 0 HD2 PHE A 33 2.934 2.275 -5.192 1.00 25.24 H new ATOM 0 HE1 PHE A 33 5.842 3.231 -9.043 1.00 73.23 H new ATOM 0 HE2 PHE A 33 3.207 0.600 -6.965 1.00 55.23 H new ATOM 0 HZ PHE A 33 4.653 1.078 -8.902 1.00 1.11 H new ATOM 497 N THR A 34 2.290 5.984 -7.622 1.00 31.10 N ATOM 498 CA THR A 34 2.367 6.464 -8.996 1.00 1.33 C ATOM 499 C THR A 34 1.078 7.169 -9.405 1.00 63.14 C ATOM 500 O THR A 34 1.111 8.243 -10.005 1.00 53.34 O ATOM 501 CB THR A 34 2.642 5.311 -9.980 1.00 2.12 C ATOM 502 OG1 THR A 34 2.424 5.752 -11.324 1.00 71.35 O ATOM 503 CG2 THR A 34 1.746 4.119 -9.681 1.00 4.54 C ATOM 0 H THR A 34 1.502 5.364 -7.435 1.00 31.10 H new ATOM 0 HA THR A 34 3.195 7.172 -9.037 1.00 1.33 H new ATOM 0 HB THR A 34 3.681 5.003 -9.863 1.00 2.12 H new ATOM 0 HG1 THR A 34 3.284 5.965 -11.742 1.00 71.35 H new ATOM 0 HG21 THR A 34 1.958 3.318 -10.389 1.00 4.54 H new ATOM 0 HG22 THR A 34 1.935 3.767 -8.667 1.00 4.54 H new ATOM 0 HG23 THR A 34 0.702 4.417 -9.773 1.00 4.54 H new ATOM 511 N ASP A 35 -0.055 6.558 -9.075 1.00 40.53 N ATOM 512 CA ASP A 35 -1.355 7.128 -9.407 1.00 4.42 C ATOM 513 C ASP A 35 -1.429 7.490 -10.888 1.00 21.33 C ATOM 514 O ASP A 35 -1.418 8.666 -11.252 1.00 75.52 O ATOM 515 CB ASP A 35 -1.624 8.369 -8.553 1.00 52.31 C ATOM 516 CG ASP A 35 -3.034 8.900 -8.732 1.00 63.50 C ATOM 517 OD1 ASP A 35 -3.917 8.115 -9.134 1.00 74.04 O ATOM 518 OD2 ASP A 35 -3.252 10.101 -8.468 1.00 72.24 O ATOM 0 H ASP A 35 -0.099 5.668 -8.578 1.00 40.53 H new ATOM 0 HA ASP A 35 -2.117 6.378 -9.196 1.00 4.42 H new ATOM 0 HB2 ASP A 35 -1.461 8.126 -7.503 1.00 52.31 H new ATOM 0 HB3 ASP A 35 -0.909 9.149 -8.815 1.00 52.31 H new ATOM 522 N LYS A 36 -1.503 6.470 -11.736 1.00 33.12 N ATOM 523 CA LYS A 36 -1.579 6.678 -13.178 1.00 25.34 C ATOM 524 C LYS A 36 -3.017 6.933 -13.615 1.00 53.24 C ATOM 525 O LYS A 36 -3.934 6.943 -12.794 1.00 3.41 O ATOM 526 CB LYS A 36 -1.018 5.462 -13.919 1.00 63.31 C ATOM 527 CG LYS A 36 0.496 5.473 -14.044 1.00 20.32 C ATOM 528 CD LYS A 36 1.096 4.128 -13.668 1.00 60.30 C ATOM 529 CE LYS A 36 2.354 3.835 -14.471 1.00 61.12 C ATOM 530 NZ LYS A 36 3.499 4.683 -14.037 1.00 52.34 N1+ ATOM 0 H LYS A 36 -1.512 5.491 -11.450 1.00 33.12 H new ATOM 0 HA LYS A 36 -0.981 7.555 -13.426 1.00 25.34 H new ATOM 0 HB2 LYS A 36 -1.325 4.555 -13.397 1.00 63.31 H new ATOM 0 HB3 LYS A 36 -1.457 5.420 -14.916 1.00 63.31 H new ATOM 0 HG2 LYS A 36 0.776 5.724 -15.067 1.00 20.32 H new ATOM 0 HG3 LYS A 36 0.910 6.250 -13.401 1.00 20.32 H new ATOM 0 HD2 LYS A 36 1.332 4.118 -12.604 1.00 60.30 H new ATOM 0 HD3 LYS A 36 0.362 3.340 -13.839 1.00 60.30 H new ATOM 0 HE2 LYS A 36 2.619 2.783 -14.361 1.00 61.12 H new ATOM 0 HE3 LYS A 36 2.157 4.005 -15.530 1.00 61.12 H new ATOM 0 HZ1 LYS A 36 4.337 4.453 -14.608 1.00 52.34 H new ATOM 0 HZ2 LYS A 36 3.257 5.686 -14.166 1.00 52.34 H new ATOM 0 HZ3 LYS A 36 3.704 4.503 -13.033 1.00 52.34 H new ATOM 540 N ASP A 37 -3.208 7.138 -14.913 1.00 55.51 N ATOM 541 CA ASP A 37 -4.536 7.391 -15.461 1.00 50.31 C ATOM 542 C ASP A 37 -5.495 6.260 -15.105 1.00 11.43 C ATOM 543 O ASP A 37 -5.073 5.138 -14.823 1.00 51.44 O ATOM 544 CB ASP A 37 -4.462 7.555 -16.980 1.00 74.32 C ATOM 545 CG ASP A 37 -3.392 8.539 -17.405 1.00 43.12 C ATOM 546 OD1 ASP A 37 -3.700 9.746 -17.504 1.00 12.03 O ATOM 547 OD2 ASP A 37 -2.244 8.105 -17.639 1.00 75.11 O ATOM 0 H ASP A 37 -2.460 7.134 -15.606 1.00 55.51 H new ATOM 0 HA ASP A 37 -4.913 8.315 -15.022 1.00 50.31 H new ATOM 0 HB2 ASP A 37 -4.263 6.586 -17.438 1.00 74.32 H new ATOM 0 HB3 ASP A 37 -5.429 7.891 -17.354 1.00 74.32 H new ATOM 551 N LYS A 38 -6.789 6.562 -15.116 1.00 2.53 N ATOM 552 CA LYS A 38 -7.810 5.573 -14.794 1.00 74.15 C ATOM 553 C LYS A 38 -7.636 4.316 -15.642 1.00 3.43 C ATOM 554 O LYS A 38 -7.218 4.389 -16.797 1.00 41.33 O ATOM 555 CB LYS A 38 -9.206 6.160 -15.014 1.00 21.23 C ATOM 556 CG LYS A 38 -10.250 5.122 -15.388 1.00 2.04 C ATOM 557 CD LYS A 38 -11.631 5.742 -15.515 1.00 55.21 C ATOM 558 CE LYS A 38 -11.670 6.797 -16.611 1.00 72.21 C ATOM 559 NZ LYS A 38 -11.137 6.276 -17.900 1.00 43.33 N1+ ATOM 0 H LYS A 38 -7.156 7.486 -15.345 1.00 2.53 H new ATOM 0 HA LYS A 38 -7.699 5.301 -13.744 1.00 74.15 H new ATOM 0 HB2 LYS A 38 -9.523 6.671 -14.105 1.00 21.23 H new ATOM 0 HB3 LYS A 38 -9.155 6.912 -15.801 1.00 21.23 H new ATOM 0 HG2 LYS A 38 -9.974 4.650 -16.331 1.00 2.04 H new ATOM 0 HG3 LYS A 38 -10.271 4.337 -14.632 1.00 2.04 H new ATOM 0 HD2 LYS A 38 -12.362 4.963 -15.732 1.00 55.21 H new ATOM 0 HD3 LYS A 38 -11.918 6.192 -14.565 1.00 55.21 H new ATOM 0 HE2 LYS A 38 -12.696 7.136 -16.753 1.00 72.21 H new ATOM 0 HE3 LYS A 38 -11.088 7.665 -16.301 1.00 72.21 H new ATOM 0 HZ1 LYS A 38 -11.408 6.918 -18.672 1.00 43.33 H new ATOM 0 HZ2 LYS A 38 -10.100 6.215 -17.848 1.00 43.33 H new ATOM 0 HZ3 LYS A 38 -11.531 5.331 -18.082 1.00 43.33 H new ATOM 569 N ASP A 39 -7.961 3.167 -15.061 1.00 70.00 N ATOM 570 CA ASP A 39 -7.843 1.895 -15.765 1.00 1.21 C ATOM 571 C ASP A 39 -9.016 0.978 -15.430 1.00 42.13 C ATOM 572 O ASP A 39 -9.021 -0.197 -15.792 1.00 71.33 O ATOM 573 CB ASP A 39 -6.525 1.209 -15.404 1.00 32.11 C ATOM 574 CG ASP A 39 -6.068 0.235 -16.472 1.00 60.11 C ATOM 575 OD1 ASP A 39 -6.647 0.253 -17.579 1.00 30.42 O ATOM 576 OD2 ASP A 39 -5.130 -0.543 -16.203 1.00 21.53 O ATOM 0 H ASP A 39 -8.308 3.090 -14.105 1.00 70.00 H new ATOM 0 HA ASP A 39 -7.857 2.098 -16.836 1.00 1.21 H new ATOM 0 HB2 ASP A 39 -5.755 1.965 -15.252 1.00 32.11 H new ATOM 0 HB3 ASP A 39 -6.642 0.679 -14.459 1.00 32.11 H new ATOM 580 N ASN A 40 -10.009 1.526 -14.737 1.00 13.13 N ATOM 581 CA ASN A 40 -11.187 0.758 -14.353 1.00 32.55 C ATOM 582 C ASN A 40 -12.107 1.582 -13.458 1.00 4.14 C ATOM 583 O ASN A 40 -11.844 1.752 -12.266 1.00 62.35 O ATOM 584 CB ASN A 40 -10.771 -0.526 -13.631 1.00 11.15 C ATOM 585 CG ASN A 40 -11.832 -1.016 -12.665 1.00 10.12 C ATOM 586 OD1 ASN A 40 -11.585 -1.145 -11.466 1.00 21.44 O ATOM 587 ND2 ASN A 40 -13.023 -1.292 -13.184 1.00 51.23 N ATOM 0 H ASN A 40 -10.021 2.499 -14.430 1.00 13.13 H new ATOM 0 HA ASN A 40 -11.731 0.497 -15.261 1.00 32.55 H new ATOM 0 HB2 ASN A 40 -10.567 -1.304 -14.367 1.00 11.15 H new ATOM 0 HB3 ASN A 40 -9.843 -0.350 -13.088 1.00 11.15 H new ATOM 0 HD21 ASN A 40 -13.777 -1.625 -12.583 1.00 51.23 H new ATOM 0 HD22 ASN A 40 -13.184 -1.171 -14.184 1.00 51.23 H new ATOM 593 N VAL A 41 -13.188 2.092 -14.039 1.00 0.30 N ATOM 594 CA VAL A 41 -14.148 2.898 -13.294 1.00 71.21 C ATOM 595 C VAL A 41 -15.549 2.766 -13.882 1.00 43.01 C ATOM 596 O VAL A 41 -15.717 2.679 -15.098 1.00 10.20 O ATOM 597 CB VAL A 41 -13.745 4.384 -13.283 1.00 53.42 C ATOM 598 CG1 VAL A 41 -14.797 5.218 -12.569 1.00 55.32 C ATOM 599 CG2 VAL A 41 -12.381 4.562 -12.634 1.00 73.02 C ATOM 0 H VAL A 41 -13.421 1.961 -15.023 1.00 0.30 H new ATOM 0 HA VAL A 41 -14.150 2.523 -12.271 1.00 71.21 H new ATOM 0 HB VAL A 41 -13.679 4.731 -14.314 1.00 53.42 H new ATOM 0 HG11 VAL A 41 -14.494 6.265 -12.572 1.00 55.32 H new ATOM 0 HG12 VAL A 41 -15.753 5.115 -13.083 1.00 55.32 H new ATOM 0 HG13 VAL A 41 -14.899 4.872 -11.540 1.00 55.32 H new ATOM 0 HG21 VAL A 41 -12.113 5.618 -12.635 1.00 73.02 H new ATOM 0 HG22 VAL A 41 -12.416 4.198 -11.607 1.00 73.02 H new ATOM 0 HG23 VAL A 41 -11.635 3.998 -13.194 1.00 73.02 H new ATOM 609 N ALA A 42 -16.552 2.753 -13.010 1.00 50.21 N ATOM 610 CA ALA A 42 -17.938 2.635 -13.443 1.00 12.52 C ATOM 611 C ALA A 42 -18.798 3.741 -12.838 1.00 33.11 C ATOM 612 O ALA A 42 -18.464 4.327 -11.809 1.00 23.35 O ATOM 613 CB ALA A 42 -18.493 1.269 -13.070 1.00 4.34 C ATOM 0 H ALA A 42 -16.430 2.823 -12.000 1.00 50.21 H new ATOM 0 HA ALA A 42 -17.964 2.742 -14.527 1.00 12.52 H new ATOM 0 HB1 ALA A 42 -19.529 1.195 -13.400 1.00 4.34 H new ATOM 0 HB2 ALA A 42 -17.902 0.492 -13.554 1.00 4.34 H new ATOM 0 HB3 ALA A 42 -18.446 1.140 -11.989 1.00 4.34 H new ATOM 619 N PRO A 43 -19.932 4.033 -13.492 1.00 50.14 N ATOM 620 CA PRO A 43 -20.863 5.071 -13.037 1.00 62.21 C ATOM 621 C PRO A 43 -21.588 4.676 -11.755 1.00 70.10 C ATOM 622 O PRO A 43 -21.704 5.475 -10.825 1.00 23.31 O ATOM 623 CB PRO A 43 -21.854 5.192 -14.197 1.00 35.51 C ATOM 624 CG PRO A 43 -21.806 3.865 -14.876 1.00 1.51 C ATOM 625 CD PRO A 43 -20.394 3.375 -14.726 1.00 23.41 C ATOM 0 HA PRO A 43 -20.350 6.003 -12.798 1.00 62.21 H new ATOM 0 HB2 PRO A 43 -22.858 5.417 -13.838 1.00 35.51 H new ATOM 0 HB3 PRO A 43 -21.571 5.995 -14.877 1.00 35.51 H new ATOM 0 HG2 PRO A 43 -22.511 3.169 -14.422 1.00 1.51 H new ATOM 0 HG3 PRO A 43 -22.078 3.955 -15.928 1.00 1.51 H new ATOM 0 HD2 PRO A 43 -20.353 2.289 -14.642 1.00 23.41 H new ATOM 0 HD3 PRO A 43 -19.780 3.652 -15.583 1.00 23.41 H new ATOM 630 N ARG A 44 -22.075 3.441 -11.712 1.00 31.31 N ATOM 631 CA ARG A 44 -22.790 2.941 -10.544 1.00 53.23 C ATOM 632 C ARG A 44 -21.939 3.078 -9.286 1.00 44.11 C ATOM 633 O ARG A 44 -22.445 3.413 -8.215 1.00 30.43 O ATOM 634 CB ARG A 44 -23.185 1.477 -10.749 1.00 2.05 C ATOM 635 CG ARG A 44 -24.457 1.081 -10.018 1.00 2.13 C ATOM 636 CD ARG A 44 -24.163 0.607 -8.604 1.00 33.13 C ATOM 637 NE ARG A 44 -23.327 -0.590 -8.590 1.00 72.34 N ATOM 638 CZ ARG A 44 -23.783 -1.809 -8.855 1.00 33.31 C ATOM 639 NH1 ARG A 44 -25.063 -1.992 -9.150 1.00 54.44 N ATOM 640 NH2 ARG A 44 -22.960 -2.849 -8.823 1.00 73.13 N ATOM 0 H ARG A 44 -21.988 2.767 -12.473 1.00 31.31 H new ATOM 0 HA ARG A 44 -23.692 3.539 -10.418 1.00 53.23 H new ATOM 0 HB2 ARG A 44 -23.316 1.291 -11.815 1.00 2.05 H new ATOM 0 HB3 ARG A 44 -22.368 0.839 -10.412 1.00 2.05 H new ATOM 0 HG2 ARG A 44 -25.138 1.932 -9.983 1.00 2.13 H new ATOM 0 HG3 ARG A 44 -24.964 0.289 -10.570 1.00 2.13 H new ATOM 0 HD2 ARG A 44 -23.665 1.403 -8.051 1.00 33.13 H new ATOM 0 HD3 ARG A 44 -25.101 0.400 -8.089 1.00 33.13 H new ATOM 0 HE ARG A 44 -22.338 -0.484 -8.364 1.00 72.34 H new ATOM 0 HH11 ARG A 44 -25.700 -1.196 -9.174 1.00 54.44 H new ATOM 0 HH12 ARG A 44 -25.411 -2.929 -9.353 1.00 54.44 H new ATOM 0 HH21 ARG A 44 -21.975 -2.713 -8.595 1.00 73.13 H new ATOM 0 HH22 ARG A 44 -23.312 -3.784 -9.027 1.00 73.13 H new ATOM 651 N SER A 45 -20.642 2.817 -9.423 1.00 33.22 N ATOM 652 CA SER A 45 -19.720 2.907 -8.297 1.00 13.43 C ATOM 653 C SER A 45 -19.725 4.312 -7.702 1.00 71.01 C ATOM 654 O SER A 45 -20.210 5.259 -8.321 1.00 62.03 O ATOM 655 CB SER A 45 -18.305 2.532 -8.738 1.00 33.34 C ATOM 656 OG SER A 45 -18.246 1.184 -9.170 1.00 34.43 O ATOM 0 H SER A 45 -20.206 2.541 -10.303 1.00 33.22 H new ATOM 0 HA SER A 45 -20.051 2.206 -7.531 1.00 13.43 H new ATOM 0 HB2 SER A 45 -17.986 3.190 -9.546 1.00 33.34 H new ATOM 0 HB3 SER A 45 -17.611 2.683 -7.911 1.00 33.34 H new ATOM 0 HG SER A 45 -17.331 0.969 -9.448 1.00 34.43 H new ATOM 661 N LYS A 46 -19.180 4.440 -6.498 1.00 64.41 N ATOM 662 CA LYS A 46 -19.118 5.729 -5.817 1.00 74.35 C ATOM 663 C LYS A 46 -17.679 6.087 -5.461 1.00 74.31 C ATOM 664 O LYS A 46 -16.915 5.240 -4.996 1.00 31.35 O ATOM 665 CB LYS A 46 -19.977 5.702 -4.551 1.00 63.43 C ATOM 666 CG LYS A 46 -20.063 7.045 -3.847 1.00 63.30 C ATOM 667 CD LYS A 46 -20.763 8.082 -4.708 1.00 10.04 C ATOM 668 CE LYS A 46 -21.275 9.246 -3.872 1.00 51.11 C ATOM 669 NZ LYS A 46 -22.187 10.129 -4.651 1.00 34.01 N1+ ATOM 0 H LYS A 46 -18.774 3.666 -5.972 1.00 64.41 H new ATOM 0 HA LYS A 46 -19.506 6.489 -6.495 1.00 74.35 H new ATOM 0 HB2 LYS A 46 -20.983 5.372 -4.811 1.00 63.43 H new ATOM 0 HB3 LYS A 46 -19.569 4.964 -3.860 1.00 63.43 H new ATOM 0 HG2 LYS A 46 -20.600 6.930 -2.906 1.00 63.30 H new ATOM 0 HG3 LYS A 46 -19.060 7.393 -3.601 1.00 63.30 H new ATOM 0 HD2 LYS A 46 -20.073 8.453 -5.466 1.00 10.04 H new ATOM 0 HD3 LYS A 46 -21.596 7.617 -5.235 1.00 10.04 H new ATOM 0 HE2 LYS A 46 -21.801 8.862 -2.998 1.00 51.11 H new ATOM 0 HE3 LYS A 46 -20.430 9.829 -3.505 1.00 51.11 H new ATOM 0 HZ1 LYS A 46 -22.514 10.910 -4.047 1.00 34.01 H new ATOM 0 HZ2 LYS A 46 -21.678 10.516 -5.471 1.00 34.01 H new ATOM 0 HZ3 LYS A 46 -23.006 9.579 -4.979 1.00 34.01 H new ATOM 679 N ILE A 47 -17.315 7.346 -5.682 1.00 34.44 N ATOM 680 CA ILE A 47 -15.969 7.816 -5.381 1.00 12.31 C ATOM 681 C ILE A 47 -16.005 9.079 -4.527 1.00 34.33 C ATOM 682 O ILE A 47 -17.029 9.758 -4.448 1.00 30.34 O ATOM 683 CB ILE A 47 -15.172 8.103 -6.667 1.00 53.53 C ATOM 684 CG1 ILE A 47 -15.525 7.081 -7.751 1.00 25.13 C ATOM 685 CG2 ILE A 47 -13.679 8.086 -6.381 1.00 72.11 C ATOM 686 CD1 ILE A 47 -14.828 7.332 -9.069 1.00 62.54 C ATOM 0 H ILE A 47 -17.934 8.059 -6.069 1.00 34.44 H new ATOM 0 HA ILE A 47 -15.474 7.019 -4.826 1.00 12.31 H new ATOM 0 HB ILE A 47 -15.440 9.096 -7.029 1.00 53.53 H new ATOM 0 HG12 ILE A 47 -15.266 6.083 -7.396 1.00 25.13 H new ATOM 0 HG13 ILE A 47 -16.603 7.092 -7.912 1.00 25.13 H new ATOM 0 HG21 ILE A 47 -13.130 8.291 -7.300 1.00 72.11 H new ATOM 0 HG22 ILE A 47 -13.442 8.849 -5.639 1.00 72.11 H new ATOM 0 HG23 ILE A 47 -13.393 7.106 -5.998 1.00 72.11 H new ATOM 0 HD11 ILE A 47 -15.126 6.570 -9.789 1.00 62.54 H new ATOM 0 HD12 ILE A 47 -15.107 8.316 -9.446 1.00 62.54 H new ATOM 0 HD13 ILE A 47 -13.749 7.292 -8.923 1.00 62.54 H new ATOM 697 N SER A 48 -14.881 9.387 -3.890 1.00 24.43 N ATOM 698 CA SER A 48 -14.783 10.568 -3.038 1.00 74.05 C ATOM 699 C SER A 48 -13.380 11.162 -3.093 1.00 41.42 C ATOM 700 O SER A 48 -12.608 11.084 -2.138 1.00 25.02 O ATOM 701 CB SER A 48 -15.144 10.212 -1.595 1.00 31.22 C ATOM 702 OG SER A 48 -14.195 9.319 -1.037 1.00 31.01 O ATOM 0 H SER A 48 -14.025 8.836 -3.947 1.00 24.43 H new ATOM 0 HA SER A 48 -15.488 11.313 -3.408 1.00 74.05 H new ATOM 0 HB2 SER A 48 -15.191 11.120 -0.994 1.00 31.22 H new ATOM 0 HB3 SER A 48 -16.135 9.759 -1.566 1.00 31.22 H new ATOM 0 HG SER A 48 -13.293 9.685 -1.153 1.00 31.01 H new ATOM 707 N PRO A 49 -13.040 11.773 -4.239 1.00 34.34 N ATOM 708 CA PRO A 49 -11.729 12.393 -4.446 1.00 52.10 C ATOM 709 C PRO A 49 -11.544 13.653 -3.606 1.00 55.33 C ATOM 710 O PRO A 49 -10.473 13.884 -3.046 1.00 54.24 O ATOM 711 CB PRO A 49 -11.733 12.740 -5.937 1.00 51.14 C ATOM 712 CG PRO A 49 -13.173 12.882 -6.289 1.00 1.11 C ATOM 713 CD PRO A 49 -13.911 11.902 -5.419 1.00 0.33 C ATOM 0 HA PRO A 49 -10.914 11.732 -4.150 1.00 52.10 H new ATOM 0 HB2 PRO A 49 -11.185 13.662 -6.130 1.00 51.14 H new ATOM 0 HB3 PRO A 49 -11.257 11.957 -6.527 1.00 51.14 H new ATOM 0 HG2 PRO A 49 -13.520 13.900 -6.111 1.00 1.11 H new ATOM 0 HG3 PRO A 49 -13.339 12.669 -7.345 1.00 1.11 H new ATOM 0 HD2 PRO A 49 -14.901 12.270 -5.150 1.00 0.33 H new ATOM 0 HD3 PRO A 49 -14.052 10.945 -5.921 1.00 0.33 H new ATOM 718 N GLN A 50 -12.595 14.463 -3.525 1.00 52.43 N ATOM 719 CA GLN A 50 -12.547 15.699 -2.754 1.00 70.01 C ATOM 720 C GLN A 50 -11.493 16.650 -3.313 1.00 14.31 C ATOM 721 O GLN A 50 -10.587 17.077 -2.600 1.00 13.30 O ATOM 722 CB GLN A 50 -12.250 15.398 -1.284 1.00 35.32 C ATOM 723 CG GLN A 50 -13.498 15.193 -0.441 1.00 1.04 C ATOM 724 CD GLN A 50 -13.959 13.749 -0.419 1.00 70.55 C ATOM 725 OE1 GLN A 50 -15.120 13.452 -0.700 1.00 1.25 O ATOM 726 NE2 GLN A 50 -13.048 12.841 -0.088 1.00 52.41 N ATOM 0 H GLN A 50 -13.489 14.285 -3.983 1.00 52.43 H new ATOM 0 HA GLN A 50 -13.522 16.181 -2.829 1.00 70.01 H new ATOM 0 HB2 GLN A 50 -11.630 14.504 -1.223 1.00 35.32 H new ATOM 0 HB3 GLN A 50 -11.669 16.219 -0.864 1.00 35.32 H new ATOM 0 HG2 GLN A 50 -13.301 15.523 0.579 1.00 1.04 H new ATOM 0 HG3 GLN A 50 -14.301 15.820 -0.829 1.00 1.04 H new ATOM 0 HE21 GLN A 50 -12.097 13.132 0.138 1.00 52.41 H new ATOM 0 HE22 GLN A 50 -13.300 11.853 -0.059 1.00 52.41 H new ATOM 733 N GLY A 51 -11.620 16.976 -4.596 1.00 60.12 N ATOM 734 CA GLY A 51 -10.671 17.873 -5.230 1.00 50.11 C ATOM 735 C GLY A 51 -9.232 17.468 -4.978 1.00 13.42 C ATOM 736 O GLY A 51 -8.566 18.029 -4.108 1.00 23.01 O ATOM 0 H GLY A 51 -12.362 16.635 -5.207 1.00 60.12 H new ATOM 0 HA2 GLY A 51 -10.857 17.893 -6.304 1.00 50.11 H new ATOM 0 HA3 GLY A 51 -10.830 18.886 -4.860 1.00 50.11 H new ATOM 740 N TYR A 52 -8.753 16.491 -5.739 1.00 75.01 N ATOM 741 CA TYR A 52 -7.386 16.008 -5.591 1.00 64.33 C ATOM 742 C TYR A 52 -6.594 16.210 -6.880 1.00 23.24 C ATOM 743 O TYR A 52 -7.126 15.960 -7.960 1.00 4.40 O ATOM 744 CB TYR A 52 -7.384 14.528 -5.204 1.00 60.33 C ATOM 745 CG TYR A 52 -7.266 14.291 -3.716 1.00 22.31 C ATOM 746 CD1 TYR A 52 -7.921 15.114 -2.808 1.00 14.33 C ATOM 747 CD2 TYR A 52 -6.498 13.246 -3.217 1.00 51.05 C ATOM 748 CE1 TYR A 52 -7.817 14.902 -1.447 1.00 64.52 C ATOM 749 CE2 TYR A 52 -6.388 13.025 -1.858 1.00 31.11 C ATOM 750 CZ TYR A 52 -7.049 13.856 -0.977 1.00 11.13 C ATOM 751 OH TYR A 52 -6.941 13.640 0.378 1.00 61.42 O ATOM 0 H TYR A 52 -9.291 16.018 -6.465 1.00 75.01 H new ATOM 0 HA TYR A 52 -6.908 16.584 -4.798 1.00 64.33 H new ATOM 0 HB2 TYR A 52 -8.303 14.066 -5.565 1.00 60.33 H new ATOM 0 HB3 TYR A 52 -6.556 14.030 -5.709 1.00 60.33 H new ATOM 0 HD1 TYR A 52 -8.522 15.934 -3.173 1.00 14.33 H new ATOM 0 HD2 TYR A 52 -5.978 12.595 -3.904 1.00 51.05 H new ATOM 0 HE1 TYR A 52 -8.333 15.551 -0.755 1.00 64.52 H new ATOM 0 HE2 TYR A 52 -5.788 12.207 -1.487 1.00 31.11 H new ATOM 0 HH TYR A 52 -6.365 12.864 0.541 1.00 61.42 H new HETATM 760 N NH2 A 53 -5.352 16.653 -6.739 1.00 14.32 N TER 763 NH2 A 53