USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 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 90:sc= 0.221 USER MOD Set 1.2: A 36 LYS NZ :NH3+ -146:sc= 0.976 (180deg=-1.17) USER MOD Set 2.1: A 28 HIS : no HD1:sc= -0.382 X(o=-0.55,f=-0.29) USER MOD Set 2.2: A 31 TYR OH : rot 165:sc= -0.172 USER MOD Single : A 1 TYR N :NH3+ -108:sc= 0.0595 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0394 K(o=-0.039,f=-0.62) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0586 USER MOD Single : A 5 MET CE :methyl 165:sc= -0.0147 (180deg=-0.284) USER MOD Single : A 6 ASN : amide:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 7 ASN : amide:sc= -0.0433 K(o=-0.043,f=-1.8!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 13 SER OG : rot -65:sc= 0.979 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 123:sc= 1.19 USER MOD Single : A 24 GLN : amide:sc= -0.0746 X(o=-0.075,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.41 K(o=-1.4,f=-2.4) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.702 X(o=-0.7,f=-0.83) USER MOD Single : A 45 SER OG : rot 180:sc= -2.45! USER MOD Single : A 46 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0287) USER MOD Single : A 48 SER OG : rot 54:sc= 0.841 USER MOD Single : A 50 GLN : amide:sc= -2.12 X(o=-2.1,f=-2.5) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.865 -2.263 19.851 1.00 44.11 N1+ ATOM 2 CA TYR A 1 1.134 -2.339 18.420 1.00 63.34 C ATOM 3 C TYR A 1 2.370 -3.190 18.142 1.00 32.24 C ATOM 4 O TYR A 1 3.267 -3.294 18.979 1.00 33.12 O ATOM 5 CB TYR A 1 1.325 -0.938 17.840 1.00 45.31 C ATOM 6 CG TYR A 1 1.298 -0.899 16.329 1.00 55.53 C ATOM 7 CD1 TYR A 1 0.096 -0.806 15.638 1.00 74.33 C ATOM 8 CD2 TYR A 1 2.474 -0.952 15.590 1.00 30.42 C ATOM 9 CE1 TYR A 1 0.065 -0.771 14.257 1.00 24.21 C ATOM 10 CE2 TYR A 1 2.453 -0.917 14.210 1.00 65.02 C ATOM 11 CZ TYR A 1 1.247 -0.826 13.548 1.00 30.14 C ATOM 12 OH TYR A 1 1.222 -0.790 12.173 1.00 54.13 O ATOM 0 H1 TYR A 1 0.023 -2.830 20.077 1.00 44.11 H new ATOM 0 H2 TYR A 1 1.682 -2.632 20.378 1.00 44.11 H new ATOM 0 H3 TYR A 1 0.698 -1.273 20.121 1.00 44.11 H new ATOM 0 HA TYR A 1 0.276 -2.809 17.940 1.00 63.34 H new ATOM 0 HB2 TYR A 1 0.543 -0.284 18.226 1.00 45.31 H new ATOM 0 HB3 TYR A 1 2.277 -0.536 18.188 1.00 45.31 H new ATOM 0 HD1 TYR A 1 -0.831 -0.760 16.190 1.00 74.33 H new ATOM 0 HD2 TYR A 1 3.421 -1.022 16.104 1.00 30.42 H new ATOM 0 HE1 TYR A 1 -0.878 -0.701 13.736 1.00 24.21 H new ATOM 0 HE2 TYR A 1 3.377 -0.961 13.652 1.00 65.02 H new ATOM 0 HH TYR A 1 2.138 -0.837 11.828 1.00 54.13 H new ATOM 21 N ARG A 2 2.409 -3.797 16.960 1.00 21.13 N ATOM 22 CA ARG A 2 3.533 -4.639 16.571 1.00 51.02 C ATOM 23 C ARG A 2 3.764 -4.575 15.063 1.00 1.02 C ATOM 24 O ARG A 2 3.021 -3.912 14.340 1.00 2.45 O ATOM 25 CB ARG A 2 3.285 -6.086 16.998 1.00 71.44 C ATOM 26 CG ARG A 2 2.043 -6.702 16.374 1.00 32.14 C ATOM 27 CD ARG A 2 2.375 -7.446 15.091 1.00 73.15 C ATOM 28 NE ARG A 2 1.995 -6.685 13.903 1.00 63.34 N ATOM 29 CZ ARG A 2 2.166 -7.127 12.662 1.00 51.22 C ATOM 30 NH1 ARG A 2 2.706 -8.318 12.447 1.00 45.41 N ATOM 31 NH2 ARG A 2 1.795 -6.376 11.632 1.00 12.01 N ATOM 0 H ARG A 2 1.675 -3.721 16.256 1.00 21.13 H new ATOM 0 HA ARG A 2 4.425 -4.266 17.074 1.00 51.02 H new ATOM 0 HB2 ARG A 2 4.153 -6.689 16.730 1.00 71.44 H new ATOM 0 HB3 ARG A 2 3.193 -6.125 18.083 1.00 71.44 H new ATOM 0 HG2 ARG A 2 1.580 -7.387 17.084 1.00 32.14 H new ATOM 0 HG3 ARG A 2 1.314 -5.920 16.164 1.00 32.14 H new ATOM 0 HD2 ARG A 2 3.444 -7.656 15.060 1.00 73.15 H new ATOM 0 HD3 ARG A 2 1.861 -8.407 15.086 1.00 73.15 H new ATOM 0 HE ARG A 2 1.576 -5.764 14.034 1.00 63.34 H new ATOM 0 HH11 ARG A 2 2.992 -8.898 13.236 1.00 45.41 H new ATOM 0 HH12 ARG A 2 2.836 -8.654 11.493 1.00 45.41 H new ATOM 0 HH21 ARG A 2 1.378 -5.459 11.793 1.00 12.01 H new ATOM 0 HH22 ARG A 2 1.927 -6.716 10.679 1.00 12.01 H new ATOM 42 N GLN A 3 4.798 -5.268 14.599 1.00 74.13 N ATOM 43 CA GLN A 3 5.127 -5.288 13.178 1.00 73.51 C ATOM 44 C GLN A 3 5.450 -6.705 12.714 1.00 24.21 C ATOM 45 O GLN A 3 5.386 -7.655 13.495 1.00 4.51 O ATOM 46 CB GLN A 3 6.310 -4.363 12.894 1.00 24.52 C ATOM 47 CG GLN A 3 5.948 -2.886 12.920 1.00 63.41 C ATOM 48 CD GLN A 3 5.217 -2.444 11.668 1.00 5.11 C ATOM 49 OE1 GLN A 3 4.021 -2.689 11.515 1.00 73.45 O ATOM 50 NE2 GLN A 3 5.934 -1.784 10.765 1.00 72.12 N ATOM 0 H GLN A 3 5.422 -5.823 15.185 1.00 74.13 H new ATOM 0 HA GLN A 3 4.258 -4.934 12.624 1.00 73.51 H new ATOM 0 HB2 GLN A 3 7.092 -4.550 13.630 1.00 24.52 H new ATOM 0 HB3 GLN A 3 6.727 -4.609 11.917 1.00 24.52 H new ATOM 0 HG2 GLN A 3 5.325 -2.684 13.791 1.00 63.41 H new ATOM 0 HG3 GLN A 3 6.857 -2.295 13.034 1.00 63.41 H new ATOM 0 HE21 GLN A 3 6.924 -1.603 10.933 1.00 72.12 H new ATOM 0 HE22 GLN A 3 5.495 -1.459 9.904 1.00 72.12 H new ATOM 57 N SER A 4 5.798 -6.840 11.439 1.00 43.32 N ATOM 58 CA SER A 4 6.129 -8.141 10.870 1.00 51.21 C ATOM 59 C SER A 4 7.640 -8.313 10.748 1.00 34.33 C ATOM 60 O SER A 4 8.396 -7.350 10.860 1.00 53.50 O ATOM 61 CB SER A 4 5.474 -8.302 9.497 1.00 51.15 C ATOM 62 OG SER A 4 5.636 -9.621 9.005 1.00 42.40 O ATOM 0 H SER A 4 5.858 -6.064 10.780 1.00 43.32 H new ATOM 0 HA SER A 4 5.746 -8.911 11.540 1.00 51.21 H new ATOM 0 HB2 SER A 4 4.412 -8.065 9.567 1.00 51.15 H new ATOM 0 HB3 SER A 4 5.913 -7.593 8.796 1.00 51.15 H new ATOM 0 HG SER A 4 5.207 -9.698 8.127 1.00 42.40 H new ATOM 67 N MET A 5 8.071 -9.550 10.519 1.00 42.24 N ATOM 68 CA MET A 5 9.492 -9.849 10.380 1.00 35.14 C ATOM 69 C MET A 5 9.764 -10.608 9.086 1.00 60.14 C ATOM 70 O MET A 5 8.879 -11.270 8.546 1.00 51.14 O ATOM 71 CB MET A 5 9.981 -10.667 11.578 1.00 52.21 C ATOM 72 CG MET A 5 9.255 -11.993 11.745 1.00 0.32 C ATOM 73 SD MET A 5 9.787 -12.895 13.213 1.00 74.02 S ATOM 74 CE MET A 5 9.071 -11.886 14.508 1.00 52.50 C ATOM 0 H MET A 5 7.458 -10.360 10.426 1.00 42.24 H new ATOM 0 HA MET A 5 10.036 -8.905 10.347 1.00 35.14 H new ATOM 0 HB2 MET A 5 11.048 -10.858 11.466 1.00 52.21 H new ATOM 0 HB3 MET A 5 9.856 -10.077 12.486 1.00 52.21 H new ATOM 0 HG2 MET A 5 8.182 -11.811 11.804 1.00 0.32 H new ATOM 0 HG3 MET A 5 9.425 -12.610 10.863 1.00 0.32 H new ATOM 0 HE1 MET A 5 9.078 -12.440 15.447 1.00 52.50 H new ATOM 0 HE2 MET A 5 9.654 -10.972 14.622 1.00 52.50 H new ATOM 0 HE3 MET A 5 8.044 -11.631 14.245 1.00 52.50 H new ATOM 82 N ASN A 6 10.994 -10.507 8.593 1.00 35.42 N ATOM 83 CA ASN A 6 11.382 -11.184 7.361 1.00 20.03 C ATOM 84 C ASN A 6 12.887 -11.432 7.328 1.00 50.13 C ATOM 85 O ASN A 6 13.647 -10.800 8.060 1.00 33.23 O ATOM 86 CB ASN A 6 10.963 -10.354 6.145 1.00 24.55 C ATOM 87 CG ASN A 6 11.203 -8.870 6.348 1.00 1.01 C ATOM 88 OD1 ASN A 6 10.263 -8.101 6.554 1.00 65.50 O ATOM 89 ND2 ASN A 6 12.465 -8.461 6.291 1.00 43.33 N ATOM 0 H ASN A 6 11.739 -9.963 9.028 1.00 35.42 H new ATOM 0 HA ASN A 6 10.872 -12.147 7.328 1.00 20.03 H new ATOM 0 HB2 ASN A 6 11.517 -10.692 5.269 1.00 24.55 H new ATOM 0 HB3 ASN A 6 9.906 -10.524 5.939 1.00 24.55 H new ATOM 0 HD21 ASN A 6 12.688 -7.474 6.420 1.00 43.33 H new ATOM 0 HD22 ASN A 6 13.212 -9.134 6.118 1.00 43.33 H new ATOM 95 N ASN A 7 13.310 -12.356 6.470 1.00 34.13 N ATOM 96 CA ASN A 7 14.723 -12.688 6.341 1.00 62.42 C ATOM 97 C ASN A 7 15.208 -12.456 4.913 1.00 21.12 C ATOM 98 O ASN A 7 16.350 -12.055 4.692 1.00 64.33 O ATOM 99 CB ASN A 7 14.965 -14.145 6.743 1.00 44.00 C ATOM 100 CG ASN A 7 16.410 -14.406 7.126 1.00 73.33 C ATOM 101 OD1 ASN A 7 17.213 -13.480 7.230 1.00 3.32 O ATOM 102 ND2 ASN A 7 16.745 -15.675 7.336 1.00 2.52 N ATOM 0 H ASN A 7 12.694 -12.887 5.855 1.00 34.13 H new ATOM 0 HA ASN A 7 15.286 -12.035 7.008 1.00 62.42 H new ATOM 0 HB2 ASN A 7 14.318 -14.400 7.582 1.00 44.00 H new ATOM 0 HB3 ASN A 7 14.687 -14.798 5.916 1.00 44.00 H new ATOM 0 HD21 ASN A 7 17.702 -15.914 7.595 1.00 2.52 H new ATOM 0 HD22 ASN A 7 16.045 -16.410 7.238 1.00 2.52 H new ATOM 108 N PHE A 8 14.331 -12.711 3.947 1.00 5.24 N ATOM 109 CA PHE A 8 14.669 -12.530 2.540 1.00 31.42 C ATOM 110 C PHE A 8 13.884 -11.369 1.938 1.00 2.21 C ATOM 111 O PHE A 8 13.161 -10.663 2.642 1.00 70.35 O ATOM 112 CB PHE A 8 14.385 -13.814 1.757 1.00 3.23 C ATOM 113 CG PHE A 8 13.016 -14.378 2.007 1.00 62.22 C ATOM 114 CD1 PHE A 8 11.885 -13.693 1.593 1.00 11.12 C ATOM 115 CD2 PHE A 8 12.860 -15.592 2.654 1.00 25.44 C ATOM 116 CE1 PHE A 8 10.623 -14.210 1.822 1.00 12.21 C ATOM 117 CE2 PHE A 8 11.601 -16.114 2.885 1.00 31.34 C ATOM 118 CZ PHE A 8 10.481 -15.423 2.468 1.00 3.25 C ATOM 0 H PHE A 8 13.381 -13.044 4.113 1.00 5.24 H new ATOM 0 HA PHE A 8 15.732 -12.300 2.473 1.00 31.42 H new ATOM 0 HB2 PHE A 8 14.497 -13.613 0.692 1.00 3.23 H new ATOM 0 HB3 PHE A 8 15.132 -14.563 2.020 1.00 3.23 H new ATOM 0 HD1 PHE A 8 11.990 -12.745 1.086 1.00 11.12 H new ATOM 0 HD2 PHE A 8 13.732 -16.138 2.982 1.00 25.44 H new ATOM 0 HE1 PHE A 8 9.749 -13.666 1.496 1.00 12.21 H new ATOM 0 HE2 PHE A 8 11.494 -17.062 3.391 1.00 31.34 H new ATOM 0 HZ PHE A 8 9.496 -15.830 2.646 1.00 3.25 H new ATOM 127 N GLN A 9 14.033 -11.177 0.631 1.00 2.31 N ATOM 128 CA GLN A 9 13.340 -10.100 -0.066 1.00 61.13 C ATOM 129 C GLN A 9 11.830 -10.312 -0.030 1.00 34.43 C ATOM 130 O GLN A 9 11.109 -9.594 0.662 1.00 61.42 O ATOM 131 CB GLN A 9 13.819 -10.012 -1.516 1.00 63.00 C ATOM 132 CG GLN A 9 15.051 -9.140 -1.698 1.00 14.44 C ATOM 133 CD GLN A 9 15.911 -9.579 -2.866 1.00 60.53 C ATOM 134 OE1 GLN A 9 15.399 -9.981 -3.911 1.00 43.15 O ATOM 135 NE2 GLN A 9 17.226 -9.506 -2.694 1.00 50.30 N ATOM 0 H GLN A 9 14.627 -11.753 0.034 1.00 2.31 H new ATOM 0 HA GLN A 9 13.570 -9.164 0.443 1.00 61.13 H new ATOM 0 HB2 GLN A 9 14.038 -11.016 -1.879 1.00 63.00 H new ATOM 0 HB3 GLN A 9 13.011 -9.619 -2.133 1.00 63.00 H new ATOM 0 HG2 GLN A 9 14.740 -8.106 -1.849 1.00 14.44 H new ATOM 0 HG3 GLN A 9 15.646 -9.164 -0.785 1.00 14.44 H new ATOM 0 HE21 GLN A 9 17.607 -9.166 -1.811 1.00 50.30 H new ATOM 0 HE22 GLN A 9 17.855 -9.789 -3.445 1.00 50.30 H new ATOM 142 N GLY A 10 11.358 -11.303 -0.780 1.00 11.10 N ATOM 143 CA GLY A 10 9.935 -11.591 -0.820 1.00 22.35 C ATOM 144 C GLY A 10 9.608 -12.772 -1.711 1.00 54.55 C ATOM 145 O GLY A 10 8.535 -12.824 -2.315 1.00 34.21 O ATOM 0 H GLY A 10 11.935 -11.912 -1.361 1.00 11.10 H new ATOM 0 HA2 GLY A 10 9.580 -11.793 0.191 1.00 22.35 H new ATOM 0 HA3 GLY A 10 9.399 -10.711 -1.177 1.00 22.35 H new ATOM 149 N LEU A 11 10.533 -13.720 -1.799 1.00 1.33 N ATOM 150 CA LEU A 11 10.338 -14.906 -2.627 1.00 30.11 C ATOM 151 C LEU A 11 9.005 -15.578 -2.309 1.00 42.11 C ATOM 152 O LEU A 11 8.096 -15.597 -3.138 1.00 41.32 O ATOM 153 CB LEU A 11 11.484 -15.895 -2.413 1.00 65.13 C ATOM 154 CG LEU A 11 12.086 -15.933 -1.008 1.00 12.11 C ATOM 155 CD1 LEU A 11 12.160 -17.363 -0.497 1.00 71.00 C ATOM 156 CD2 LEU A 11 13.465 -15.290 -1.000 1.00 64.04 C ATOM 0 H LEU A 11 11.426 -13.692 -1.307 1.00 1.33 H new ATOM 0 HA LEU A 11 10.327 -14.593 -3.671 1.00 30.11 H new ATOM 0 HB2 LEU A 11 11.125 -16.894 -2.660 1.00 65.13 H new ATOM 0 HB3 LEU A 11 12.279 -15.658 -3.120 1.00 65.13 H new ATOM 0 HG LEU A 11 11.438 -15.364 -0.341 1.00 12.11 H new ATOM 0 HD11 LEU A 11 12.591 -17.370 0.504 1.00 71.00 H new ATOM 0 HD12 LEU A 11 11.158 -17.790 -0.463 1.00 71.00 H new ATOM 0 HD13 LEU A 11 12.785 -17.956 -1.165 1.00 71.00 H new ATOM 0 HD21 LEU A 11 13.878 -15.326 0.008 1.00 64.04 H new ATOM 0 HD22 LEU A 11 14.122 -15.831 -1.681 1.00 64.04 H new ATOM 0 HD23 LEU A 11 13.384 -14.252 -1.322 1.00 64.04 H new ATOM 167 N ARG A 12 8.898 -16.126 -1.104 1.00 33.35 N ATOM 168 CA ARG A 12 7.677 -16.798 -0.676 1.00 54.54 C ATOM 169 C ARG A 12 6.767 -15.840 0.089 1.00 44.44 C ATOM 170 O ARG A 12 6.032 -16.250 0.986 1.00 51.42 O ATOM 171 CB ARG A 12 8.013 -18.007 0.199 1.00 10.21 C ATOM 172 CG ARG A 12 8.802 -19.084 -0.528 1.00 22.02 C ATOM 173 CD ARG A 12 9.765 -19.796 0.410 1.00 51.14 C ATOM 174 NE ARG A 12 9.239 -21.082 0.860 1.00 73.21 N ATOM 175 CZ ARG A 12 9.881 -21.885 1.701 1.00 44.11 C ATOM 176 NH1 ARG A 12 11.066 -21.535 2.181 1.00 25.50 N ATOM 177 NH2 ARG A 12 9.338 -23.040 2.064 1.00 1.22 N ATOM 0 H ARG A 12 9.642 -16.118 -0.406 1.00 33.35 H new ATOM 0 HA ARG A 12 7.150 -17.139 -1.567 1.00 54.54 H new ATOM 0 HB2 ARG A 12 8.585 -17.671 1.064 1.00 10.21 H new ATOM 0 HB3 ARG A 12 7.087 -18.440 0.577 1.00 10.21 H new ATOM 0 HG2 ARG A 12 8.115 -19.809 -0.964 1.00 22.02 H new ATOM 0 HG3 ARG A 12 9.358 -18.636 -1.351 1.00 22.02 H new ATOM 0 HD2 ARG A 12 10.717 -19.951 -0.097 1.00 51.14 H new ATOM 0 HD3 ARG A 12 9.964 -19.163 1.275 1.00 51.14 H new ATOM 0 HE ARG A 12 8.329 -21.380 0.509 1.00 73.21 H new ATOM 0 HH11 ARG A 12 11.486 -20.648 1.905 1.00 25.50 H new ATOM 0 HH12 ARG A 12 11.557 -22.153 2.827 1.00 25.50 H new ATOM 0 HH21 ARG A 12 8.426 -23.313 1.697 1.00 1.22 H new ATOM 0 HH22 ARG A 12 9.832 -23.655 2.710 1.00 1.22 H new ATOM 188 N SER A 13 6.824 -14.562 -0.274 1.00 41.32 N ATOM 189 CA SER A 13 6.010 -13.545 0.380 1.00 25.13 C ATOM 190 C SER A 13 4.564 -13.613 -0.102 1.00 22.13 C ATOM 191 O SER A 13 4.074 -12.699 -0.765 1.00 23.04 O ATOM 192 CB SER A 13 6.584 -12.152 0.112 1.00 35.21 C ATOM 193 OG SER A 13 6.408 -11.780 -1.244 1.00 54.03 O ATOM 0 H SER A 13 7.425 -14.207 -1.017 1.00 41.32 H new ATOM 0 HA SER A 13 6.026 -13.737 1.453 1.00 25.13 H new ATOM 0 HB2 SER A 13 6.095 -11.423 0.759 1.00 35.21 H new ATOM 0 HB3 SER A 13 7.645 -12.138 0.361 1.00 35.21 H new ATOM 0 HG SER A 13 6.928 -12.380 -1.818 1.00 54.03 H new ATOM 198 N PHE A 14 3.885 -14.705 0.236 1.00 23.43 N ATOM 199 CA PHE A 14 2.496 -14.895 -0.162 1.00 41.12 C ATOM 200 C PHE A 14 1.965 -16.235 0.339 1.00 22.43 C ATOM 201 O PHE A 14 2.695 -17.224 0.390 1.00 54.32 O ATOM 202 CB PHE A 14 2.365 -14.818 -1.684 1.00 73.03 C ATOM 203 CG PHE A 14 1.035 -15.295 -2.196 1.00 63.23 C ATOM 204 CD1 PHE A 14 0.712 -16.642 -2.173 1.00 74.31 C ATOM 205 CD2 PHE A 14 0.109 -14.397 -2.701 1.00 5.54 C ATOM 206 CE1 PHE A 14 -0.511 -17.085 -2.643 1.00 1.15 C ATOM 207 CE2 PHE A 14 -1.115 -14.833 -3.172 1.00 4.04 C ATOM 208 CZ PHE A 14 -1.425 -16.179 -3.144 1.00 25.14 C ATOM 0 H PHE A 14 4.275 -15.471 0.785 1.00 23.43 H new ATOM 0 HA PHE A 14 1.903 -14.099 0.287 1.00 41.12 H new ATOM 0 HB2 PHE A 14 2.519 -13.787 -2.002 1.00 73.03 H new ATOM 0 HB3 PHE A 14 3.156 -15.414 -2.139 1.00 73.03 H new ATOM 0 HD1 PHE A 14 1.424 -17.355 -1.783 1.00 74.31 H new ATOM 0 HD2 PHE A 14 0.346 -13.344 -2.727 1.00 5.54 H new ATOM 0 HE1 PHE A 14 -0.751 -18.138 -2.618 1.00 1.15 H new ATOM 0 HE2 PHE A 14 -1.829 -14.122 -3.562 1.00 4.04 H new ATOM 0 HZ PHE A 14 -2.380 -16.522 -3.513 1.00 25.14 H new ATOM 217 N GLY A 15 0.688 -16.258 0.709 1.00 24.33 N ATOM 218 CA GLY A 15 0.081 -17.480 1.202 1.00 73.31 C ATOM 219 C GLY A 15 -1.433 -17.401 1.241 1.00 11.32 C ATOM 220 O GLY A 15 -2.082 -18.143 1.978 1.00 72.31 O ATOM 0 H GLY A 15 0.063 -15.452 0.676 1.00 24.33 H new ATOM 0 HA2 GLY A 15 0.382 -18.313 0.567 1.00 73.31 H new ATOM 0 HA3 GLY A 15 0.457 -17.690 2.203 1.00 73.31 H new ATOM 224 N CYS A 16 -1.997 -16.497 0.447 1.00 1.12 N ATOM 225 CA CYS A 16 -3.444 -16.321 0.394 1.00 25.12 C ATOM 226 C CYS A 16 -3.894 -15.935 -1.012 1.00 22.50 C ATOM 227 O CYS A 16 -3.501 -14.893 -1.536 1.00 14.01 O ATOM 228 CB CYS A 16 -3.884 -15.250 1.395 1.00 43.33 C ATOM 229 SG CYS A 16 -2.888 -13.726 1.339 1.00 4.25 S ATOM 0 H CYS A 16 -1.474 -15.875 -0.169 1.00 1.12 H new ATOM 0 HA CYS A 16 -3.911 -17.270 0.658 1.00 25.12 H new ATOM 0 HB2 CYS A 16 -4.927 -14.997 1.205 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -3.835 -15.666 2.401 1.00 43.33 H new ATOM 233 N ARG A 17 -4.719 -16.783 -1.615 1.00 72.13 N ATOM 234 CA ARG A 17 -5.223 -16.533 -2.960 1.00 42.31 C ATOM 235 C ARG A 17 -6.057 -15.256 -2.999 1.00 74.14 C ATOM 236 O ARG A 17 -5.728 -14.309 -3.715 1.00 15.03 O ATOM 237 CB ARG A 17 -6.062 -17.717 -3.444 1.00 23.42 C ATOM 238 CG ARG A 17 -5.667 -18.222 -4.822 1.00 12.24 C ATOM 239 CD ARG A 17 -5.711 -17.107 -5.856 1.00 34.30 C ATOM 240 NE ARG A 17 -4.390 -16.822 -6.410 1.00 23.13 N ATOM 241 CZ ARG A 17 -3.757 -17.629 -7.254 1.00 23.51 C ATOM 242 NH1 ARG A 17 -4.321 -18.765 -7.638 1.00 70.23 N ATOM 243 NH2 ARG A 17 -2.557 -17.301 -7.714 1.00 41.00 N ATOM 0 H ARG A 17 -5.053 -17.650 -1.194 1.00 72.13 H new ATOM 0 HA ARG A 17 -4.367 -16.409 -3.623 1.00 42.31 H new ATOM 0 HB2 ARG A 17 -5.970 -18.533 -2.727 1.00 23.42 H new ATOM 0 HB3 ARG A 17 -7.112 -17.424 -3.461 1.00 23.42 H new ATOM 0 HG2 ARG A 17 -4.663 -18.644 -4.782 1.00 12.24 H new ATOM 0 HG3 ARG A 17 -6.339 -19.026 -5.123 1.00 12.24 H new ATOM 0 HD2 ARG A 17 -6.389 -17.387 -6.662 1.00 34.30 H new ATOM 0 HD3 ARG A 17 -6.115 -16.204 -5.398 1.00 34.30 H new ATOM 0 HE ARG A 17 -3.928 -15.956 -6.134 1.00 23.13 H new ATOM 0 HH11 ARG A 17 -5.243 -19.021 -7.285 1.00 70.23 H new ATOM 0 HH12 ARG A 17 -3.833 -19.383 -8.286 1.00 70.23 H new ATOM 0 HH21 ARG A 17 -2.119 -16.428 -7.420 1.00 41.00 H new ATOM 0 HH22 ARG A 17 -2.072 -17.922 -8.362 1.00 41.00 H new ATOM 254 N PHE A 18 -7.138 -15.237 -2.227 1.00 21.23 N ATOM 255 CA PHE A 18 -8.020 -14.078 -2.174 1.00 41.22 C ATOM 256 C PHE A 18 -8.748 -14.009 -0.834 1.00 72.13 C ATOM 257 O PHE A 18 -8.730 -14.961 -0.055 1.00 62.24 O ATOM 258 CB PHE A 18 -9.036 -14.131 -3.317 1.00 4.42 C ATOM 259 CG PHE A 18 -8.603 -13.371 -4.539 1.00 35.24 C ATOM 260 CD1 PHE A 18 -8.863 -12.015 -4.655 1.00 73.01 C ATOM 261 CD2 PHE A 18 -7.938 -14.014 -5.570 1.00 4.43 C ATOM 262 CE1 PHE A 18 -8.467 -11.315 -5.779 1.00 11.44 C ATOM 263 CE2 PHE A 18 -7.539 -13.317 -6.696 1.00 4.03 C ATOM 264 CZ PHE A 18 -7.802 -11.965 -6.799 1.00 75.23 C ATOM 0 H PHE A 18 -7.424 -16.012 -1.629 1.00 21.23 H new ATOM 0 HA PHE A 18 -7.408 -13.182 -2.282 1.00 41.22 H new ATOM 0 HB2 PHE A 18 -9.211 -15.172 -3.589 1.00 4.42 H new ATOM 0 HB3 PHE A 18 -9.987 -13.729 -2.967 1.00 4.42 H new ATOM 0 HD1 PHE A 18 -9.380 -11.500 -3.859 1.00 73.01 H new ATOM 0 HD2 PHE A 18 -7.729 -15.071 -5.494 1.00 4.43 H new ATOM 0 HE1 PHE A 18 -8.678 -10.259 -5.859 1.00 11.44 H new ATOM 0 HE2 PHE A 18 -7.022 -13.829 -7.494 1.00 4.03 H new ATOM 0 HZ PHE A 18 -7.488 -11.418 -7.676 1.00 75.23 H new ATOM 273 N GLY A 19 -9.390 -12.874 -0.574 1.00 5.43 N ATOM 274 CA GLY A 19 -10.114 -12.700 0.671 1.00 20.14 C ATOM 275 C GLY A 19 -9.704 -11.441 1.410 1.00 13.40 C ATOM 276 O GLY A 19 -10.326 -10.389 1.252 1.00 0.30 O ATOM 0 H GLY A 19 -9.421 -12.072 -1.204 1.00 5.43 H new ATOM 0 HA2 GLY A 19 -11.183 -12.664 0.464 1.00 20.14 H new ATOM 0 HA3 GLY A 19 -9.943 -13.565 1.311 1.00 20.14 H new ATOM 280 N THR A 20 -8.657 -11.546 2.221 1.00 44.23 N ATOM 281 CA THR A 20 -8.166 -10.409 2.988 1.00 0.42 C ATOM 282 C THR A 20 -6.856 -9.881 2.415 1.00 54.11 C ATOM 283 O THR A 20 -6.508 -8.715 2.604 1.00 3.10 O ATOM 284 CB THR A 20 -7.954 -10.778 4.468 1.00 42.04 C ATOM 285 OG1 THR A 20 -7.330 -12.064 4.566 1.00 11.11 O ATOM 286 CG2 THR A 20 -9.278 -10.793 5.217 1.00 24.34 C ATOM 0 H THR A 20 -8.132 -12.409 2.364 1.00 44.23 H new ATOM 0 HA THR A 20 -8.927 -9.632 2.920 1.00 0.42 H new ATOM 0 HB THR A 20 -7.308 -10.025 4.919 1.00 42.04 H new ATOM 0 HG1 THR A 20 -7.197 -12.292 5.510 1.00 11.11 H new ATOM 0 HG21 THR A 20 -9.103 -11.056 6.260 1.00 24.34 H new ATOM 0 HG22 THR A 20 -9.737 -9.806 5.164 1.00 24.34 H new ATOM 0 HG23 THR A 20 -9.944 -11.528 4.764 1.00 24.34 H new ATOM 294 N CYS A 21 -6.133 -10.746 1.712 1.00 41.11 N ATOM 295 CA CYS A 21 -4.860 -10.368 1.110 1.00 20.14 C ATOM 296 C CYS A 21 -4.706 -10.992 -0.274 1.00 21.05 C ATOM 297 O CYS A 21 -4.899 -12.195 -0.450 1.00 74.44 O ATOM 298 CB CYS A 21 -3.699 -10.800 2.008 1.00 71.23 C ATOM 299 SG CYS A 21 -3.827 -12.513 2.617 1.00 44.42 S ATOM 0 H CYS A 21 -6.407 -11.714 1.545 1.00 41.11 H new ATOM 0 HA CYS A 21 -4.845 -9.283 1.004 1.00 20.14 H new ATOM 0 HB2 CYS A 21 -2.766 -10.691 1.455 1.00 71.23 H new ATOM 0 HB3 CYS A 21 -3.644 -10.125 2.862 1.00 71.23 H new ATOM 303 N THR A 22 -4.357 -10.165 -1.255 1.00 31.14 N ATOM 304 CA THR A 22 -4.178 -10.635 -2.623 1.00 1.25 C ATOM 305 C THR A 22 -3.674 -9.515 -3.527 1.00 14.23 C ATOM 306 O THR A 22 -3.513 -8.375 -3.089 1.00 73.44 O ATOM 307 CB THR A 22 -5.491 -11.194 -3.201 1.00 54.41 C ATOM 308 OG1 THR A 22 -5.234 -11.865 -4.439 1.00 50.15 O ATOM 309 CG2 THR A 22 -6.504 -10.080 -3.422 1.00 23.52 C ATOM 0 H THR A 22 -4.193 -9.166 -1.127 1.00 31.14 H new ATOM 0 HA THR A 22 -3.436 -11.433 -2.589 1.00 1.25 H new ATOM 0 HB THR A 22 -5.906 -11.902 -2.483 1.00 54.41 H new ATOM 0 HG1 THR A 22 -5.545 -12.792 -4.379 1.00 50.15 H new ATOM 0 HG21 THR A 22 -7.423 -10.500 -3.831 1.00 23.52 H new ATOM 0 HG22 THR A 22 -6.720 -9.591 -2.472 1.00 23.52 H new ATOM 0 HG23 THR A 22 -6.096 -9.351 -4.122 1.00 23.52 H new ATOM 317 N VAL A 23 -3.428 -9.846 -4.790 1.00 53.12 N ATOM 318 CA VAL A 23 -2.945 -8.866 -5.756 1.00 70.35 C ATOM 319 C VAL A 23 -3.808 -7.610 -5.745 1.00 0.33 C ATOM 320 O VAL A 23 -3.321 -6.509 -5.998 1.00 65.40 O ATOM 321 CB VAL A 23 -2.925 -9.449 -7.183 1.00 2.53 C ATOM 322 CG1 VAL A 23 -2.111 -10.733 -7.224 1.00 1.01 C ATOM 323 CG2 VAL A 23 -4.343 -9.690 -7.679 1.00 45.13 C ATOM 0 H VAL A 23 -3.555 -10.785 -5.169 1.00 53.12 H new ATOM 0 HA VAL A 23 -1.928 -8.606 -5.462 1.00 70.35 H new ATOM 0 HB VAL A 23 -2.450 -8.726 -7.846 1.00 2.53 H new ATOM 0 HG11 VAL A 23 -2.108 -11.130 -8.239 1.00 1.01 H new ATOM 0 HG12 VAL A 23 -1.087 -10.525 -6.913 1.00 1.01 H new ATOM 0 HG13 VAL A 23 -2.553 -11.466 -6.549 1.00 1.01 H new ATOM 0 HG21 VAL A 23 -4.311 -10.102 -8.688 1.00 45.13 H new ATOM 0 HG22 VAL A 23 -4.846 -10.394 -7.016 1.00 45.13 H new ATOM 0 HG23 VAL A 23 -4.890 -8.747 -7.689 1.00 45.13 H new ATOM 333 N GLN A 24 -5.091 -7.782 -5.447 1.00 73.54 N ATOM 334 CA GLN A 24 -6.022 -6.661 -5.401 1.00 71.35 C ATOM 335 C GLN A 24 -5.740 -5.768 -4.198 1.00 52.32 C ATOM 336 O GLN A 24 -5.370 -4.604 -4.350 1.00 2.41 O ATOM 337 CB GLN A 24 -7.464 -7.170 -5.347 1.00 75.24 C ATOM 338 CG GLN A 24 -8.149 -7.204 -6.704 1.00 23.14 C ATOM 339 CD GLN A 24 -9.612 -6.815 -6.629 1.00 20.34 C ATOM 340 OE1 GLN A 24 -10.101 -6.035 -7.446 1.00 55.41 O ATOM 341 NE2 GLN A 24 -10.320 -7.358 -5.645 1.00 72.23 N ATOM 0 H GLN A 24 -5.510 -8.687 -5.234 1.00 73.54 H new ATOM 0 HA GLN A 24 -5.886 -6.071 -6.308 1.00 71.35 H new ATOM 0 HB2 GLN A 24 -7.471 -8.173 -4.921 1.00 75.24 H new ATOM 0 HB3 GLN A 24 -8.040 -6.534 -4.674 1.00 75.24 H new ATOM 0 HG2 GLN A 24 -7.632 -6.528 -7.385 1.00 23.14 H new ATOM 0 HG3 GLN A 24 -8.065 -8.206 -7.124 1.00 23.14 H new ATOM 0 HE21 GLN A 24 -9.874 -8.000 -4.990 1.00 72.23 H new ATOM 0 HE22 GLN A 24 -11.310 -7.133 -5.545 1.00 72.23 H new ATOM 348 N LYS A 25 -5.917 -6.320 -3.003 1.00 23.11 N ATOM 349 CA LYS A 25 -5.681 -5.574 -1.772 1.00 74.24 C ATOM 350 C LYS A 25 -4.283 -4.963 -1.766 1.00 73.43 C ATOM 351 O LYS A 25 -4.048 -3.932 -1.136 1.00 62.04 O ATOM 352 CB LYS A 25 -5.856 -6.487 -0.557 1.00 62.44 C ATOM 353 CG LYS A 25 -7.298 -6.620 -0.099 1.00 64.50 C ATOM 354 CD LYS A 25 -8.186 -7.164 -1.205 1.00 32.44 C ATOM 355 CE LYS A 25 -9.565 -7.534 -0.681 1.00 15.33 C ATOM 356 NZ LYS A 25 -10.543 -7.738 -1.786 1.00 5.22 N1+ ATOM 0 H LYS A 25 -6.223 -7.282 -2.860 1.00 23.11 H new ATOM 0 HA LYS A 25 -6.411 -4.767 -1.720 1.00 74.24 H new ATOM 0 HB2 LYS A 25 -5.467 -7.476 -0.798 1.00 62.44 H new ATOM 0 HB3 LYS A 25 -5.256 -6.100 0.267 1.00 62.44 H new ATOM 0 HG2 LYS A 25 -7.346 -7.281 0.766 1.00 64.50 H new ATOM 0 HG3 LYS A 25 -7.670 -5.647 0.222 1.00 64.50 H new ATOM 0 HD2 LYS A 25 -8.283 -6.419 -1.995 1.00 32.44 H new ATOM 0 HD3 LYS A 25 -7.718 -8.041 -1.651 1.00 32.44 H new ATOM 0 HE2 LYS A 25 -9.495 -8.444 -0.086 1.00 15.33 H new ATOM 0 HE3 LYS A 25 -9.925 -6.747 -0.018 1.00 15.33 H new ATOM 0 HZ1 LYS A 25 -11.470 -7.989 -1.387 1.00 5.22 H new ATOM 0 HZ2 LYS A 25 -10.630 -6.862 -2.339 1.00 5.22 H new ATOM 0 HZ3 LYS A 25 -10.213 -8.506 -2.404 1.00 5.22 H new ATOM 366 N LEU A 26 -3.359 -5.606 -2.472 1.00 30.01 N ATOM 367 CA LEU A 26 -1.984 -5.125 -2.549 1.00 41.34 C ATOM 368 C LEU A 26 -1.850 -4.025 -3.598 1.00 61.32 C ATOM 369 O LEU A 26 -1.181 -3.017 -3.372 1.00 40.51 O ATOM 370 CB LEU A 26 -1.037 -6.279 -2.880 1.00 72.52 C ATOM 371 CG LEU A 26 0.411 -5.894 -3.184 1.00 42.32 C ATOM 372 CD1 LEU A 26 1.121 -5.443 -1.916 1.00 52.24 C ATOM 373 CD2 LEU A 26 1.150 -7.059 -3.826 1.00 42.02 C ATOM 0 H LEU A 26 -3.537 -6.461 -2.999 1.00 30.01 H new ATOM 0 HA LEU A 26 -1.715 -4.710 -1.578 1.00 41.34 H new ATOM 0 HB2 LEU A 26 -1.038 -6.975 -2.041 1.00 72.52 H new ATOM 0 HB3 LEU A 26 -1.437 -6.816 -3.740 1.00 72.52 H new ATOM 0 HG LEU A 26 0.405 -5.062 -3.888 1.00 42.32 H new ATOM 0 HD11 LEU A 26 2.150 -5.173 -2.152 1.00 52.24 H new ATOM 0 HD12 LEU A 26 0.606 -4.578 -1.498 1.00 52.24 H new ATOM 0 HD13 LEU A 26 1.116 -6.254 -1.188 1.00 52.24 H new ATOM 0 HD21 LEU A 26 2.179 -6.766 -4.035 1.00 42.02 H new ATOM 0 HD22 LEU A 26 1.146 -7.911 -3.146 1.00 42.02 H new ATOM 0 HD23 LEU A 26 0.655 -7.335 -4.757 1.00 42.02 H new ATOM 384 N ALA A 27 -2.491 -4.226 -4.744 1.00 72.51 N ATOM 385 CA ALA A 27 -2.447 -3.250 -5.826 1.00 11.22 C ATOM 386 C ALA A 27 -3.085 -1.932 -5.402 1.00 5.31 C ATOM 387 O ALA A 27 -2.894 -0.901 -6.049 1.00 11.02 O ATOM 388 CB ALA A 27 -3.141 -3.800 -7.063 1.00 34.42 C ATOM 0 H ALA A 27 -3.047 -5.056 -4.948 1.00 72.51 H new ATOM 0 HA ALA A 27 -1.401 -3.058 -6.065 1.00 11.22 H new ATOM 0 HB1 ALA A 27 -3.100 -3.060 -7.862 1.00 34.42 H new ATOM 0 HB2 ALA A 27 -2.639 -4.712 -7.387 1.00 34.42 H new ATOM 0 HB3 ALA A 27 -4.182 -4.023 -6.828 1.00 34.42 H new ATOM 394 N HIS A 28 -3.843 -1.971 -4.311 1.00 53.35 N ATOM 395 CA HIS A 28 -4.511 -0.778 -3.800 1.00 43.25 C ATOM 396 C HIS A 28 -3.503 0.340 -3.546 1.00 32.34 C ATOM 397 O HIS A 28 -3.854 1.519 -3.567 1.00 5.23 O ATOM 398 CB HIS A 28 -5.267 -1.103 -2.513 1.00 1.42 C ATOM 399 CG HIS A 28 -6.728 -1.355 -2.724 1.00 12.54 C ATOM 400 ND1 HIS A 28 -7.682 -0.361 -2.654 1.00 3.10 N ATOM 401 CD2 HIS A 28 -7.397 -2.497 -3.008 1.00 13.13 C ATOM 402 CE1 HIS A 28 -8.874 -0.881 -2.883 1.00 35.33 C ATOM 403 NE2 HIS A 28 -8.730 -2.176 -3.100 1.00 44.35 N ATOM 0 H HIS A 28 -4.010 -2.815 -3.763 1.00 53.35 H new ATOM 0 HA HIS A 28 -5.223 -0.438 -4.552 1.00 43.25 H new ATOM 0 HB2 HIS A 28 -4.818 -1.982 -2.050 1.00 1.42 H new ATOM 0 HB3 HIS A 28 -5.147 -0.277 -1.812 1.00 1.42 H new ATOM 0 HD2 HIS A 28 -6.964 -3.478 -3.138 1.00 13.13 H new ATOM 0 HE1 HIS A 28 -9.808 -0.339 -2.891 1.00 35.33 H new ATOM 0 HE2 HIS A 28 -9.485 -2.831 -3.303 1.00 44.35 H new ATOM 410 N GLN A 29 -2.254 -0.041 -3.302 1.00 25.22 N ATOM 411 CA GLN A 29 -1.197 0.930 -3.040 1.00 73.31 C ATOM 412 C GLN A 29 -0.332 1.140 -4.279 1.00 51.12 C ATOM 413 O GLN A 29 0.366 2.148 -4.397 1.00 34.31 O ATOM 414 CB GLN A 29 -0.329 0.467 -1.870 1.00 21.14 C ATOM 415 CG GLN A 29 0.316 -0.891 -2.090 1.00 51.01 C ATOM 416 CD GLN A 29 1.650 -1.025 -1.383 1.00 71.43 C ATOM 417 OE1 GLN A 29 2.701 -0.723 -1.951 1.00 34.32 O ATOM 418 NE2 GLN A 29 1.617 -1.481 -0.136 1.00 20.31 N ATOM 0 H GLN A 29 -1.948 -1.014 -3.280 1.00 25.22 H new ATOM 0 HA GLN A 29 -1.666 1.879 -2.781 1.00 73.31 H new ATOM 0 HB2 GLN A 29 0.452 1.206 -1.693 1.00 21.14 H new ATOM 0 HB3 GLN A 29 -0.940 0.428 -0.968 1.00 21.14 H new ATOM 0 HG2 GLN A 29 -0.358 -1.671 -1.736 1.00 51.01 H new ATOM 0 HG3 GLN A 29 0.458 -1.053 -3.159 1.00 51.01 H new ATOM 0 HE21 GLN A 29 0.724 -1.719 0.296 1.00 20.31 H new ATOM 0 HE22 GLN A 29 2.484 -1.593 0.389 1.00 20.31 H new ATOM 425 N ILE A 30 -0.382 0.182 -5.198 1.00 44.01 N ATOM 426 CA ILE A 30 0.397 0.263 -6.428 1.00 22.34 C ATOM 427 C ILE A 30 0.133 1.573 -7.161 1.00 25.02 C ATOM 428 O ILE A 30 1.023 2.124 -7.810 1.00 14.33 O ATOM 429 CB ILE A 30 0.082 -0.913 -7.372 1.00 5.41 C ATOM 430 CG1 ILE A 30 0.983 -2.108 -7.052 1.00 42.21 C ATOM 431 CG2 ILE A 30 0.253 -0.488 -8.822 1.00 11.30 C ATOM 432 CD1 ILE A 30 1.134 -2.370 -5.570 1.00 65.33 C ATOM 0 H ILE A 30 -0.953 -0.659 -5.115 1.00 44.01 H new ATOM 0 HA ILE A 30 1.447 0.216 -6.140 1.00 22.34 H new ATOM 0 HB ILE A 30 -0.955 -1.213 -7.221 1.00 5.41 H new ATOM 0 HG12 ILE A 30 0.576 -2.999 -7.531 1.00 42.21 H new ATOM 0 HG13 ILE A 30 1.969 -1.936 -7.485 1.00 42.21 H new ATOM 0 HG21 ILE A 30 0.027 -1.330 -9.477 1.00 11.30 H new ATOM 0 HG22 ILE A 30 -0.426 0.336 -9.042 1.00 11.30 H new ATOM 0 HG23 ILE A 30 1.281 -0.165 -8.988 1.00 11.30 H new ATOM 0 HD11 ILE A 30 1.785 -3.231 -5.417 1.00 65.33 H new ATOM 0 HD12 ILE A 30 1.570 -1.495 -5.088 1.00 65.33 H new ATOM 0 HD13 ILE A 30 0.156 -2.574 -5.135 1.00 65.33 H new ATOM 443 N TYR A 31 -1.095 2.069 -7.051 1.00 62.12 N ATOM 444 CA TYR A 31 -1.476 3.315 -7.704 1.00 55.13 C ATOM 445 C TYR A 31 -1.603 4.446 -6.689 1.00 13.04 C ATOM 446 O TYR A 31 -2.211 5.480 -6.966 1.00 62.34 O ATOM 447 CB TYR A 31 -2.798 3.139 -8.454 1.00 70.31 C ATOM 448 CG TYR A 31 -3.911 2.580 -7.597 1.00 60.11 C ATOM 449 CD1 TYR A 31 -4.630 3.401 -6.736 1.00 24.44 C ATOM 450 CD2 TYR A 31 -4.244 1.232 -7.646 1.00 41.41 C ATOM 451 CE1 TYR A 31 -5.647 2.895 -5.950 1.00 12.41 C ATOM 452 CE2 TYR A 31 -5.260 0.718 -6.864 1.00 15.21 C ATOM 453 CZ TYR A 31 -5.958 1.554 -6.018 1.00 34.32 C ATOM 454 OH TYR A 31 -6.971 1.045 -5.237 1.00 40.21 O ATOM 0 H TYR A 31 -1.843 1.627 -6.516 1.00 62.12 H new ATOM 0 HA TYR A 31 -0.693 3.576 -8.416 1.00 55.13 H new ATOM 0 HB2 TYR A 31 -3.109 4.103 -8.855 1.00 70.31 H new ATOM 0 HB3 TYR A 31 -2.638 2.476 -9.305 1.00 70.31 H new ATOM 0 HD1 TYR A 31 -4.389 4.452 -6.681 1.00 24.44 H new ATOM 0 HD2 TYR A 31 -3.699 0.575 -8.307 1.00 41.41 H new ATOM 0 HE1 TYR A 31 -6.195 3.547 -5.286 1.00 12.41 H new ATOM 0 HE2 TYR A 31 -5.506 -0.332 -6.915 1.00 15.21 H new ATOM 0 HH TYR A 31 -7.224 0.158 -5.567 1.00 40.21 H new ATOM 463 N GLN A 32 -1.024 4.241 -5.510 1.00 20.14 N ATOM 464 CA GLN A 32 -1.071 5.243 -4.451 1.00 73.53 C ATOM 465 C GLN A 32 0.223 6.049 -4.406 1.00 22.51 C ATOM 466 O GLN A 32 0.224 7.220 -4.025 1.00 60.03 O ATOM 467 CB GLN A 32 -1.317 4.574 -3.098 1.00 13.41 C ATOM 468 CG GLN A 32 -2.785 4.303 -2.810 1.00 65.24 C ATOM 469 CD GLN A 32 -2.996 3.553 -1.510 1.00 55.13 C ATOM 470 OE1 GLN A 32 -2.048 3.292 -0.769 1.00 11.21 O ATOM 471 NE2 GLN A 32 -4.245 3.202 -1.225 1.00 53.03 N ATOM 0 H GLN A 32 -0.517 3.391 -5.264 1.00 20.14 H new ATOM 0 HA GLN A 32 -1.894 5.924 -4.666 1.00 73.53 H new ATOM 0 HB2 GLN A 32 -0.769 3.633 -3.063 1.00 13.41 H new ATOM 0 HB3 GLN A 32 -0.912 5.208 -2.310 1.00 13.41 H new ATOM 0 HG2 GLN A 32 -3.324 5.249 -2.771 1.00 65.24 H new ATOM 0 HG3 GLN A 32 -3.212 3.727 -3.631 1.00 65.24 H new ATOM 0 HE21 GLN A 32 -5.001 3.439 -1.868 1.00 53.03 H new ATOM 0 HE22 GLN A 32 -4.448 2.696 -0.363 1.00 53.03 H new ATOM 478 N PHE A 33 1.323 5.414 -4.797 1.00 64.20 N ATOM 479 CA PHE A 33 2.625 6.072 -4.799 1.00 71.41 C ATOM 480 C PHE A 33 2.941 6.646 -6.178 1.00 23.43 C ATOM 481 O PHE A 33 3.823 7.493 -6.322 1.00 53.43 O ATOM 482 CB PHE A 33 3.719 5.087 -4.382 1.00 33.55 C ATOM 483 CG PHE A 33 4.042 4.067 -5.437 1.00 32.31 C ATOM 484 CD1 PHE A 33 4.927 4.366 -6.459 1.00 70.41 C ATOM 485 CD2 PHE A 33 3.459 2.810 -5.405 1.00 51.23 C ATOM 486 CE1 PHE A 33 5.227 3.430 -7.432 1.00 33.35 C ATOM 487 CE2 PHE A 33 3.755 1.870 -6.374 1.00 55.23 C ATOM 488 CZ PHE A 33 4.639 2.180 -7.389 1.00 55.11 C ATOM 0 H PHE A 33 1.339 4.445 -5.116 1.00 64.20 H new ATOM 0 HA PHE A 33 2.591 6.892 -4.081 1.00 71.41 H new ATOM 0 HB2 PHE A 33 4.624 5.644 -4.137 1.00 33.55 H new ATOM 0 HB3 PHE A 33 3.406 4.572 -3.474 1.00 33.55 H new ATOM 0 HD1 PHE A 33 5.389 5.342 -6.497 1.00 70.41 H new ATOM 0 HD2 PHE A 33 2.766 2.562 -4.614 1.00 51.23 H new ATOM 0 HE1 PHE A 33 5.919 3.675 -8.224 1.00 33.35 H new ATOM 0 HE2 PHE A 33 3.295 0.893 -6.338 1.00 55.23 H new ATOM 0 HZ PHE A 33 4.870 1.447 -8.148 1.00 55.11 H new ATOM 497 N THR A 34 2.215 6.178 -7.188 1.00 62.35 N ATOM 498 CA THR A 34 2.418 6.642 -8.554 1.00 2.11 C ATOM 499 C THR A 34 1.097 7.042 -9.202 1.00 34.50 C ATOM 500 O THR A 34 1.012 8.062 -9.885 1.00 2.55 O ATOM 501 CB THR A 34 3.095 5.563 -9.420 1.00 22.21 C ATOM 502 OG1 THR A 34 3.085 5.961 -10.795 1.00 72.33 O ATOM 503 CG2 THR A 34 2.388 4.225 -9.267 1.00 63.05 C ATOM 0 H THR A 34 1.481 5.477 -7.085 1.00 62.35 H new ATOM 0 HA THR A 34 3.070 7.514 -8.497 1.00 2.11 H new ATOM 0 HB THR A 34 4.126 5.451 -9.083 1.00 22.21 H new ATOM 0 HG1 THR A 34 3.897 6.472 -10.994 1.00 72.33 H new ATOM 0 HG21 THR A 34 2.884 3.479 -9.888 1.00 63.05 H new ATOM 0 HG22 THR A 34 2.424 3.911 -8.224 1.00 63.05 H new ATOM 0 HG23 THR A 34 1.349 4.325 -9.580 1.00 63.05 H new ATOM 511 N ASP A 35 0.068 6.231 -8.983 1.00 31.03 N ATOM 512 CA ASP A 35 -1.252 6.501 -9.543 1.00 24.20 C ATOM 513 C ASP A 35 -1.199 6.521 -11.067 1.00 51.14 C ATOM 514 O ASP A 35 -1.251 7.584 -11.687 1.00 73.23 O ATOM 515 CB ASP A 35 -1.788 7.834 -9.021 1.00 70.12 C ATOM 516 CG ASP A 35 -3.209 8.104 -9.475 1.00 75.11 C ATOM 517 OD1 ASP A 35 -3.953 7.128 -9.712 1.00 4.15 O ATOM 518 OD2 ASP A 35 -3.579 9.290 -9.593 1.00 24.24 O ATOM 0 H ASP A 35 0.122 5.381 -8.422 1.00 31.03 H new ATOM 0 HA ASP A 35 -1.924 5.702 -9.230 1.00 24.20 H new ATOM 0 HB2 ASP A 35 -1.751 7.836 -7.932 1.00 70.12 H new ATOM 0 HB3 ASP A 35 -1.141 8.642 -9.363 1.00 70.12 H new ATOM 522 N LYS A 36 -1.096 5.339 -11.666 1.00 51.44 N ATOM 523 CA LYS A 36 -1.037 5.220 -13.119 1.00 54.11 C ATOM 524 C LYS A 36 -2.401 5.499 -13.744 1.00 20.32 C ATOM 525 O LYS A 36 -3.399 5.647 -13.038 1.00 25.20 O ATOM 526 CB LYS A 36 -0.558 3.822 -13.517 1.00 1.31 C ATOM 527 CG LYS A 36 0.790 3.449 -12.924 1.00 35.05 C ATOM 528 CD LYS A 36 1.886 4.390 -13.392 1.00 50.34 C ATOM 529 CE LYS A 36 3.213 3.665 -13.553 1.00 75.44 C ATOM 530 NZ LYS A 36 4.014 3.690 -12.299 1.00 24.55 N1+ ATOM 0 H LYS A 36 -1.052 4.450 -11.168 1.00 51.44 H new ATOM 0 HA LYS A 36 -0.329 5.960 -13.491 1.00 54.11 H new ATOM 0 HB2 LYS A 36 -1.300 3.089 -13.200 1.00 1.31 H new ATOM 0 HB3 LYS A 36 -0.496 3.764 -14.604 1.00 1.31 H new ATOM 0 HG2 LYS A 36 0.729 3.473 -11.836 1.00 35.05 H new ATOM 0 HG3 LYS A 36 1.042 2.427 -13.206 1.00 35.05 H new ATOM 0 HD2 LYS A 36 1.599 4.840 -14.342 1.00 50.34 H new ATOM 0 HD3 LYS A 36 1.999 5.203 -12.675 1.00 50.34 H new ATOM 0 HE2 LYS A 36 3.029 2.631 -13.846 1.00 75.44 H new ATOM 0 HE3 LYS A 36 3.784 4.127 -14.358 1.00 75.44 H new ATOM 0 HZ1 LYS A 36 5.026 3.741 -12.534 1.00 24.55 H new ATOM 0 HZ2 LYS A 36 3.748 4.521 -11.734 1.00 24.55 H new ATOM 0 HZ3 LYS A 36 3.829 2.825 -11.752 1.00 24.55 H new ATOM 540 N ASP A 37 -2.436 5.567 -15.070 1.00 31.40 N ATOM 541 CA ASP A 37 -3.678 5.825 -15.789 1.00 42.54 C ATOM 542 C ASP A 37 -4.374 7.068 -15.243 1.00 62.50 C ATOM 543 O ASP A 37 -5.602 7.126 -15.175 1.00 42.34 O ATOM 544 CB ASP A 37 -4.612 4.618 -15.689 1.00 64.50 C ATOM 545 CG ASP A 37 -4.257 3.529 -16.683 1.00 34.05 C ATOM 546 OD1 ASP A 37 -4.641 3.657 -17.864 1.00 75.54 O ATOM 547 OD2 ASP A 37 -3.596 2.550 -16.280 1.00 35.30 O ATOM 0 H ASP A 37 -1.619 5.447 -15.669 1.00 31.40 H new ATOM 0 HA ASP A 37 -3.432 5.998 -16.837 1.00 42.54 H new ATOM 0 HB2 ASP A 37 -4.569 4.212 -14.678 1.00 64.50 H new ATOM 0 HB3 ASP A 37 -5.639 4.941 -15.860 1.00 64.50 H new ATOM 551 N LYS A 38 -3.581 8.061 -14.854 1.00 34.23 N ATOM 552 CA LYS A 38 -4.120 9.303 -14.314 1.00 23.04 C ATOM 553 C LYS A 38 -4.879 10.079 -15.386 1.00 24.33 C ATOM 554 O LYS A 38 -4.619 9.924 -16.579 1.00 30.31 O ATOM 555 CB LYS A 38 -2.992 10.168 -13.746 1.00 23.43 C ATOM 556 CG LYS A 38 -3.459 11.172 -12.706 1.00 72.03 C ATOM 557 CD LYS A 38 -2.441 12.282 -12.506 1.00 34.12 C ATOM 558 CE LYS A 38 -1.461 11.944 -11.393 1.00 44.03 C ATOM 559 NZ LYS A 38 -0.401 12.982 -11.254 1.00 62.21 N1+ ATOM 0 H LYS A 38 -2.563 8.029 -14.903 1.00 34.23 H new ATOM 0 HA LYS A 38 -4.815 9.050 -13.513 1.00 23.04 H new ATOM 0 HB2 LYS A 38 -2.238 9.520 -13.300 1.00 23.43 H new ATOM 0 HB3 LYS A 38 -2.509 10.703 -14.564 1.00 23.43 H new ATOM 0 HG2 LYS A 38 -4.411 11.602 -13.016 1.00 72.03 H new ATOM 0 HG3 LYS A 38 -3.633 10.662 -11.759 1.00 72.03 H new ATOM 0 HD2 LYS A 38 -1.895 12.449 -13.435 1.00 34.12 H new ATOM 0 HD3 LYS A 38 -2.957 13.212 -12.268 1.00 34.12 H new ATOM 0 HE2 LYS A 38 -2.001 11.847 -10.451 1.00 44.03 H new ATOM 0 HE3 LYS A 38 -0.999 10.978 -11.597 1.00 44.03 H new ATOM 0 HZ1 LYS A 38 0.247 12.716 -10.485 1.00 62.21 H new ATOM 0 HZ2 LYS A 38 0.131 13.057 -12.145 1.00 62.21 H new ATOM 0 HZ3 LYS A 38 -0.840 13.899 -11.035 1.00 62.21 H new ATOM 569 N ASP A 39 -5.816 10.914 -14.952 1.00 55.54 N ATOM 570 CA ASP A 39 -6.612 11.716 -15.876 1.00 23.43 C ATOM 571 C ASP A 39 -6.769 13.143 -15.358 1.00 44.35 C ATOM 572 O ASP A 39 -7.843 13.534 -14.905 1.00 52.14 O ATOM 573 CB ASP A 39 -7.987 11.080 -16.082 1.00 51.31 C ATOM 574 CG ASP A 39 -8.034 10.186 -17.304 1.00 71.35 C ATOM 575 OD1 ASP A 39 -6.957 9.749 -17.761 1.00 73.42 O ATOM 576 OD2 ASP A 39 -9.147 9.922 -17.806 1.00 20.14 O ATOM 0 H ASP A 39 -6.044 11.054 -13.968 1.00 55.54 H new ATOM 0 HA ASP A 39 -6.090 11.751 -16.832 1.00 23.43 H new ATOM 0 HB2 ASP A 39 -8.251 10.498 -15.199 1.00 51.31 H new ATOM 0 HB3 ASP A 39 -8.736 11.865 -16.181 1.00 51.31 H new ATOM 580 N ASN A 40 -5.690 13.915 -15.430 1.00 71.05 N ATOM 581 CA ASN A 40 -5.708 15.298 -14.968 1.00 20.24 C ATOM 582 C ASN A 40 -6.145 15.378 -13.509 1.00 2.34 C ATOM 583 O ASN A 40 -7.264 15.795 -13.206 1.00 65.03 O ATOM 584 CB ASN A 40 -6.644 16.137 -15.840 1.00 64.53 C ATOM 585 CG ASN A 40 -6.551 15.770 -17.309 1.00 23.43 C ATOM 586 OD1 ASN A 40 -5.469 15.483 -17.820 1.00 64.54 O ATOM 587 ND2 ASN A 40 -7.688 15.777 -17.994 1.00 2.15 N ATOM 0 H ASN A 40 -4.792 13.607 -15.804 1.00 71.05 H new ATOM 0 HA ASN A 40 -4.696 15.695 -15.048 1.00 20.24 H new ATOM 0 HB2 ASN A 40 -7.671 16.003 -15.499 1.00 64.53 H new ATOM 0 HB3 ASN A 40 -6.402 17.193 -15.716 1.00 64.53 H new ATOM 0 HD21 ASN A 40 -7.687 15.538 -18.986 1.00 2.15 H new ATOM 0 HD22 ASN A 40 -8.562 16.021 -17.529 1.00 2.15 H new ATOM 593 N VAL A 41 -5.255 14.977 -12.606 1.00 44.40 N ATOM 594 CA VAL A 41 -5.548 15.006 -11.178 1.00 62.31 C ATOM 595 C VAL A 41 -4.298 15.329 -10.367 1.00 71.21 C ATOM 596 O VAL A 41 -3.199 14.888 -10.699 1.00 62.53 O ATOM 597 CB VAL A 41 -6.125 13.661 -10.697 1.00 65.41 C ATOM 598 CG1 VAL A 41 -6.306 13.666 -9.187 1.00 13.44 C ATOM 599 CG2 VAL A 41 -7.442 13.364 -11.400 1.00 25.02 C ATOM 0 H VAL A 41 -4.325 14.628 -12.839 1.00 44.40 H new ATOM 0 HA VAL A 41 -6.291 15.789 -11.023 1.00 62.31 H new ATOM 0 HB VAL A 41 -5.418 12.871 -10.951 1.00 65.41 H new ATOM 0 HG11 VAL A 41 -6.714 12.708 -8.866 1.00 13.44 H new ATOM 0 HG12 VAL A 41 -5.342 13.829 -8.706 1.00 13.44 H new ATOM 0 HG13 VAL A 41 -6.992 14.465 -8.905 1.00 13.44 H new ATOM 0 HG21 VAL A 41 -7.835 12.410 -11.048 1.00 25.02 H new ATOM 0 HG22 VAL A 41 -8.158 14.155 -11.180 1.00 25.02 H new ATOM 0 HG23 VAL A 41 -7.277 13.313 -12.476 1.00 25.02 H new ATOM 609 N ALA A 42 -4.475 16.103 -9.302 1.00 52.10 N ATOM 610 CA ALA A 42 -3.363 16.484 -8.441 1.00 24.04 C ATOM 611 C ALA A 42 -3.659 16.155 -6.982 1.00 75.02 C ATOM 612 O ALA A 42 -4.812 16.014 -6.574 1.00 2.42 O ATOM 613 CB ALA A 42 -3.058 17.967 -8.598 1.00 31.22 C ATOM 0 H ALA A 42 -5.379 16.479 -9.015 1.00 52.10 H new ATOM 0 HA ALA A 42 -2.488 15.909 -8.745 1.00 24.04 H new ATOM 0 HB1 ALA A 42 -2.225 18.238 -7.949 1.00 31.22 H new ATOM 0 HB2 ALA A 42 -2.793 18.176 -9.634 1.00 31.22 H new ATOM 0 HB3 ALA A 42 -3.937 18.550 -8.323 1.00 31.22 H new ATOM 619 N PRO A 43 -2.595 16.028 -6.175 1.00 63.42 N ATOM 620 CA PRO A 43 -2.716 15.712 -4.749 1.00 12.25 C ATOM 621 C PRO A 43 -3.308 16.868 -3.949 1.00 31.53 C ATOM 622 O PRO A 43 -4.056 16.654 -2.993 1.00 45.42 O ATOM 623 CB PRO A 43 -1.271 15.449 -4.319 1.00 64.23 C ATOM 624 CG PRO A 43 -0.441 16.216 -5.290 1.00 53.14 C ATOM 625 CD PRO A 43 -1.191 16.181 -6.593 1.00 53.41 C ATOM 0 HA PRO A 43 -3.386 14.871 -4.573 1.00 12.25 H new ATOM 0 HB2 PRO A 43 -1.095 15.784 -3.297 1.00 64.23 H new ATOM 0 HB3 PRO A 43 -1.036 14.385 -4.351 1.00 64.23 H new ATOM 0 HG2 PRO A 43 -0.293 17.242 -4.952 1.00 53.14 H new ATOM 0 HG3 PRO A 43 0.548 15.770 -5.397 1.00 53.14 H new ATOM 0 HD2 PRO A 43 -1.040 17.095 -7.168 1.00 53.41 H new ATOM 0 HD3 PRO A 43 -0.866 15.352 -7.221 1.00 53.41 H new ATOM 630 N ARG A 44 -2.969 18.090 -4.343 1.00 42.45 N ATOM 631 CA ARG A 44 -3.466 19.279 -3.662 1.00 33.21 C ATOM 632 C ARG A 44 -4.750 19.782 -4.314 1.00 34.43 C ATOM 633 O ARG A 44 -5.724 20.098 -3.629 1.00 61.14 O ATOM 634 CB ARG A 44 -2.406 20.382 -3.678 1.00 15.50 C ATOM 635 CG ARG A 44 -2.831 21.645 -2.945 1.00 22.34 C ATOM 636 CD ARG A 44 -2.499 21.566 -1.463 1.00 32.33 C ATOM 637 NE ARG A 44 -1.068 21.388 -1.231 1.00 1.21 N ATOM 638 CZ ARG A 44 -0.536 21.198 -0.029 1.00 70.53 C ATOM 639 NH1 ARG A 44 -1.313 21.158 1.045 1.00 71.41 N ATOM 640 NH2 ARG A 44 0.776 21.044 0.101 1.00 52.10 N ATOM 0 H ARG A 44 -2.351 18.283 -5.131 1.00 42.45 H new ATOM 0 HA ARG A 44 -3.685 19.011 -2.629 1.00 33.21 H new ATOM 0 HB2 ARG A 44 -1.490 20.001 -3.227 1.00 15.50 H new ATOM 0 HB3 ARG A 44 -2.171 20.634 -4.712 1.00 15.50 H new ATOM 0 HG2 ARG A 44 -2.332 22.508 -3.385 1.00 22.34 H new ATOM 0 HG3 ARG A 44 -3.903 21.797 -3.071 1.00 22.34 H new ATOM 0 HD2 ARG A 44 -2.836 22.476 -0.967 1.00 32.33 H new ATOM 0 HD3 ARG A 44 -3.045 20.737 -1.013 1.00 32.33 H new ATOM 0 HE ARG A 44 -0.443 21.411 -2.037 1.00 1.21 H new ATOM 0 HH11 ARG A 44 -2.322 21.273 0.949 1.00 71.41 H new ATOM 0 HH12 ARG A 44 -0.902 21.012 1.967 1.00 71.41 H new ATOM 0 HH21 ARG A 44 1.377 21.072 -0.723 1.00 52.10 H new ATOM 0 HH22 ARG A 44 1.183 20.898 1.025 1.00 52.10 H new ATOM 651 N SER A 45 -4.745 19.855 -5.641 1.00 42.32 N ATOM 652 CA SER A 45 -5.908 20.323 -6.385 1.00 53.51 C ATOM 653 C SER A 45 -6.858 19.170 -6.691 1.00 50.20 C ATOM 654 O SER A 45 -6.427 18.044 -6.939 1.00 34.20 O ATOM 655 CB SER A 45 -5.468 20.996 -7.687 1.00 15.54 C ATOM 656 OG SER A 45 -5.255 20.039 -8.710 1.00 55.10 O ATOM 0 H SER A 45 -3.948 19.596 -6.223 1.00 42.32 H new ATOM 0 HA SER A 45 -6.436 21.050 -5.768 1.00 53.51 H new ATOM 0 HB2 SER A 45 -6.227 21.710 -8.005 1.00 15.54 H new ATOM 0 HB3 SER A 45 -4.551 21.560 -7.516 1.00 15.54 H new ATOM 0 HG SER A 45 -4.976 20.495 -9.532 1.00 55.10 H new ATOM 661 N LYS A 46 -8.155 19.459 -6.672 1.00 45.51 N ATOM 662 CA LYS A 46 -9.169 18.449 -6.949 1.00 10.41 C ATOM 663 C LYS A 46 -10.125 18.921 -8.039 1.00 14.41 C ATOM 664 O LYS A 46 -11.284 18.509 -8.083 1.00 34.52 O ATOM 665 CB LYS A 46 -9.952 18.122 -5.676 1.00 73.11 C ATOM 666 CG LYS A 46 -9.201 17.217 -4.715 1.00 34.53 C ATOM 667 CD LYS A 46 -8.200 17.998 -3.880 1.00 0.54 C ATOM 668 CE LYS A 46 -8.025 17.383 -2.500 1.00 12.33 C ATOM 669 NZ LYS A 46 -7.555 15.974 -2.577 1.00 61.53 N1+ ATOM 0 H LYS A 46 -8.529 20.386 -6.467 1.00 45.51 H new ATOM 0 HA LYS A 46 -8.663 17.549 -7.300 1.00 10.41 H new ATOM 0 HB2 LYS A 46 -10.203 19.052 -5.165 1.00 73.11 H new ATOM 0 HB3 LYS A 46 -10.893 17.645 -5.951 1.00 73.11 H new ATOM 0 HG2 LYS A 46 -9.910 16.714 -4.058 1.00 34.53 H new ATOM 0 HG3 LYS A 46 -8.681 16.441 -5.276 1.00 34.53 H new ATOM 0 HD2 LYS A 46 -7.238 18.024 -4.393 1.00 0.54 H new ATOM 0 HD3 LYS A 46 -8.535 19.030 -3.780 1.00 0.54 H new ATOM 0 HE2 LYS A 46 -7.310 17.974 -1.927 1.00 12.33 H new ATOM 0 HE3 LYS A 46 -8.973 17.421 -1.963 1.00 12.33 H new ATOM 0 HZ1 LYS A 46 -7.303 15.640 -1.625 1.00 61.53 H new ATOM 0 HZ2 LYS A 46 -8.313 15.376 -2.964 1.00 61.53 H new ATOM 0 HZ3 LYS A 46 -6.721 15.920 -3.196 1.00 61.53 H new ATOM 679 N ILE A 47 -9.632 19.787 -8.918 1.00 44.23 N ATOM 680 CA ILE A 47 -10.442 20.312 -10.010 1.00 13.52 C ATOM 681 C ILE A 47 -10.067 19.662 -11.336 1.00 65.13 C ATOM 682 O ILE A 47 -8.992 19.076 -11.470 1.00 61.24 O ATOM 683 CB ILE A 47 -10.289 21.840 -10.139 1.00 14.20 C ATOM 684 CG1 ILE A 47 -10.152 22.480 -8.756 1.00 61.32 C ATOM 685 CG2 ILE A 47 -11.477 22.430 -10.885 1.00 61.42 C ATOM 686 CD1 ILE A 47 -9.975 23.981 -8.800 1.00 43.01 C ATOM 0 H ILE A 47 -8.675 20.140 -8.895 1.00 44.23 H new ATOM 0 HA ILE A 47 -11.480 20.076 -9.774 1.00 13.52 H new ATOM 0 HB ILE A 47 -9.384 22.052 -10.708 1.00 14.20 H new ATOM 0 HG12 ILE A 47 -11.038 22.244 -8.166 1.00 61.32 H new ATOM 0 HG13 ILE A 47 -9.299 22.037 -8.242 1.00 61.32 H new ATOM 0 HG21 ILE A 47 -11.355 23.510 -10.968 1.00 61.42 H new ATOM 0 HG22 ILE A 47 -11.534 21.993 -11.882 1.00 61.42 H new ATOM 0 HG23 ILE A 47 -12.395 22.210 -10.340 1.00 61.42 H new ATOM 0 HD11 ILE A 47 -9.884 24.367 -7.785 1.00 43.01 H new ATOM 0 HD12 ILE A 47 -9.074 24.225 -9.362 1.00 43.01 H new ATOM 0 HD13 ILE A 47 -10.839 24.435 -9.285 1.00 43.01 H new ATOM 697 N SER A 48 -10.958 19.769 -12.316 1.00 33.25 N ATOM 698 CA SER A 48 -10.722 19.188 -13.632 1.00 51.23 C ATOM 699 C SER A 48 -11.320 20.066 -14.728 1.00 73.41 C ATOM 700 O SER A 48 -12.284 19.696 -15.398 1.00 1.40 O ATOM 701 CB SER A 48 -11.319 17.781 -13.708 1.00 11.32 C ATOM 702 OG SER A 48 -12.733 17.822 -13.628 1.00 3.45 O ATOM 0 H SER A 48 -11.851 20.253 -12.223 1.00 33.25 H new ATOM 0 HA SER A 48 -9.645 19.126 -13.786 1.00 51.23 H new ATOM 0 HB2 SER A 48 -11.018 17.305 -14.641 1.00 11.32 H new ATOM 0 HB3 SER A 48 -10.923 17.170 -12.896 1.00 11.32 H new ATOM 0 HG SER A 48 -13.082 18.430 -14.313 1.00 3.45 H new ATOM 707 N PRO A 49 -10.734 21.257 -14.916 1.00 51.53 N ATOM 708 CA PRO A 49 -11.190 22.214 -15.930 1.00 32.22 C ATOM 709 C PRO A 49 -10.900 21.737 -17.349 1.00 24.52 C ATOM 710 O PRO A 49 -11.162 22.449 -18.318 1.00 21.24 O ATOM 711 CB PRO A 49 -10.386 23.476 -15.614 1.00 44.32 C ATOM 712 CG PRO A 49 -9.158 22.982 -14.928 1.00 54.42 C ATOM 713 CD PRO A 49 -9.580 21.763 -14.154 1.00 51.31 C ATOM 0 HA PRO A 49 -12.269 22.361 -15.896 1.00 32.22 H new ATOM 0 HB2 PRO A 49 -10.138 24.025 -16.522 1.00 44.32 H new ATOM 0 HB3 PRO A 49 -10.950 24.155 -14.975 1.00 44.32 H new ATOM 0 HG2 PRO A 49 -8.379 22.736 -15.650 1.00 54.42 H new ATOM 0 HG3 PRO A 49 -8.748 23.743 -14.264 1.00 54.42 H new ATOM 0 HD2 PRO A 49 -8.780 21.025 -14.099 1.00 51.31 H new ATOM 0 HD3 PRO A 49 -9.854 22.013 -13.129 1.00 51.31 H new ATOM 718 N GLN A 50 -10.357 20.529 -17.463 1.00 13.01 N ATOM 719 CA GLN A 50 -10.032 19.958 -18.764 1.00 64.20 C ATOM 720 C GLN A 50 -11.285 19.441 -19.462 1.00 11.14 C ATOM 721 O GLN A 50 -11.561 19.795 -20.608 1.00 23.40 O ATOM 722 CB GLN A 50 -9.016 18.824 -18.608 1.00 11.32 C ATOM 723 CG GLN A 50 -8.045 19.031 -17.457 1.00 11.31 C ATOM 724 CD GLN A 50 -7.457 20.429 -17.435 1.00 61.44 C ATOM 725 OE1 GLN A 50 -7.352 21.087 -18.470 1.00 55.12 O ATOM 726 NE2 GLN A 50 -7.067 20.888 -16.252 1.00 14.11 N ATOM 0 H GLN A 50 -10.133 19.927 -16.670 1.00 13.01 H new ATOM 0 HA GLN A 50 -9.596 20.746 -19.378 1.00 64.20 H new ATOM 0 HB2 GLN A 50 -9.551 17.886 -18.457 1.00 11.32 H new ATOM 0 HB3 GLN A 50 -8.451 18.723 -19.535 1.00 11.32 H new ATOM 0 HG2 GLN A 50 -8.559 18.842 -16.514 1.00 11.31 H new ATOM 0 HG3 GLN A 50 -7.238 18.302 -17.532 1.00 11.31 H new ATOM 0 HE21 GLN A 50 -7.173 20.308 -15.420 1.00 14.11 H new ATOM 0 HE22 GLN A 50 -6.661 21.821 -16.175 1.00 14.11 H new ATOM 733 N GLY A 51 -12.042 18.602 -18.762 1.00 53.11 N ATOM 734 CA GLY A 51 -13.259 18.050 -19.331 1.00 22.55 C ATOM 735 C GLY A 51 -14.406 19.039 -19.316 1.00 11.41 C ATOM 736 O GLY A 51 -15.507 18.729 -19.772 1.00 10.51 O ATOM 0 H GLY A 51 -11.835 18.294 -17.812 1.00 53.11 H new ATOM 0 HA2 GLY A 51 -13.067 17.737 -20.357 1.00 22.55 H new ATOM 0 HA3 GLY A 51 -13.545 17.158 -18.774 1.00 22.55 H new ATOM 740 N TYR A 52 -14.151 20.232 -18.791 1.00 33.04 N ATOM 741 CA TYR A 52 -15.174 21.268 -18.714 1.00 43.21 C ATOM 742 C TYR A 52 -15.859 21.457 -20.064 1.00 3.12 C ATOM 743 O TYR A 52 -15.338 20.990 -21.076 1.00 13.55 O ATOM 744 CB TYR A 52 -14.556 22.590 -18.254 1.00 20.11 C ATOM 745 CG TYR A 52 -13.853 23.347 -19.358 1.00 52.44 C ATOM 746 CD1 TYR A 52 -13.113 22.677 -20.325 1.00 30.10 C ATOM 747 CD2 TYR A 52 -13.930 24.732 -19.435 1.00 25.12 C ATOM 748 CE1 TYR A 52 -12.468 23.365 -21.335 1.00 31.25 C ATOM 749 CE2 TYR A 52 -13.289 25.428 -20.443 1.00 34.23 C ATOM 750 CZ TYR A 52 -12.560 24.740 -21.389 1.00 43.12 C ATOM 751 OH TYR A 52 -11.920 25.429 -22.395 1.00 35.34 O ATOM 0 H TYR A 52 -13.244 20.506 -18.412 1.00 33.04 H new ATOM 0 HA TYR A 52 -15.923 20.952 -17.988 1.00 43.21 H new ATOM 0 HB2 TYR A 52 -15.340 23.221 -17.834 1.00 20.11 H new ATOM 0 HB3 TYR A 52 -13.845 22.389 -17.453 1.00 20.11 H new ATOM 0 HD1 TYR A 52 -13.041 21.600 -20.286 1.00 30.10 H new ATOM 0 HD2 TYR A 52 -14.500 25.274 -18.695 1.00 25.12 H new ATOM 0 HE1 TYR A 52 -11.895 22.829 -22.078 1.00 31.25 H new ATOM 0 HE2 TYR A 52 -13.359 26.505 -20.489 1.00 34.23 H new ATOM 0 HH TYR A 52 -12.085 26.389 -22.290 1.00 35.34 H new HETATM 760 N NH2 A 53 -17.000 22.132 -20.050 1.00 25.31 N TER 763 NH2 A 53