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 46 LYS NZ :NH3+ -131:sc= 0.834 (180deg=0) USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.736 USER MOD Set 2.1: A 28 HIS : no HD1:sc= -0.175 X(o=-0.35,f=-0.15) USER MOD Set 2.2: A 31 TYR OH : rot 150:sc= -0.175 USER MOD Set 3.1: A 1 TYR OH : rot -30:sc= 0.588 USER MOD Set 3.2: A 3 GLN :FLIP amide:sc= 1.41 F(o=1.8,f=2.4) USER MOD Set 3.3: A 32 GLN : amide:sc= 0.378 K(o=2.4,f=1.8) USER MOD Single : A 1 TYR N :NH3+ 138:sc= 0.0229 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0.504 K(o=0.5,f=-6.2!) USER MOD Single : A 7 ASN : amide:sc=-0.000677 X(o=-0.00068,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -2.45! USER MOD Single : A 20 THR OG1 : rot -41:sc= 1.15 USER MOD Single : A 22 THR OG1 : rot 128:sc= 1.23 USER MOD Single : A 24 GLN : amide:sc= -0.101 X(o=-0.1,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 34 THR OG1 : rot 170:sc= -0.794 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.189 K(o=-0.19,f=-1) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.72 K(o=-1.7,f=-4.8!) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.627 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -13.191 6.643 2.082 1.00 23.15 N1+ ATOM 2 CA TYR A 1 -11.780 6.336 2.283 1.00 64.10 C ATOM 3 C TYR A 1 -11.592 4.881 2.699 1.00 31.52 C ATOM 4 O TYR A 1 -12.395 4.330 3.452 1.00 53.41 O ATOM 5 CB TYR A 1 -11.179 7.263 3.342 1.00 73.22 C ATOM 6 CG TYR A 1 -9.736 6.955 3.668 1.00 2.22 C ATOM 7 CD1 TYR A 1 -9.407 6.014 4.635 1.00 24.34 C ATOM 8 CD2 TYR A 1 -8.700 7.606 3.009 1.00 21.13 C ATOM 9 CE1 TYR A 1 -8.089 5.730 4.938 1.00 63.42 C ATOM 10 CE2 TYR A 1 -7.380 7.328 3.303 1.00 63.51 C ATOM 11 CZ TYR A 1 -7.079 6.389 4.268 1.00 40.21 C ATOM 12 OH TYR A 1 -5.765 6.110 4.565 1.00 63.22 O ATOM 0 H1 TYR A 1 -13.405 7.575 2.490 1.00 23.15 H new ATOM 0 H2 TYR A 1 -13.402 6.654 1.064 1.00 23.15 H new ATOM 0 H3 TYR A 1 -13.774 5.919 2.548 1.00 23.15 H new ATOM 0 HA TYR A 1 -11.263 6.494 1.337 1.00 64.10 H new ATOM 0 HB2 TYR A 1 -11.252 8.293 2.994 1.00 73.22 H new ATOM 0 HB3 TYR A 1 -11.772 7.192 4.254 1.00 73.22 H new ATOM 0 HD1 TYR A 1 -10.195 5.495 5.160 1.00 24.34 H new ATOM 0 HD2 TYR A 1 -8.932 8.342 2.254 1.00 21.13 H new ATOM 0 HE1 TYR A 1 -7.851 4.997 5.694 1.00 63.42 H new ATOM 0 HE2 TYR A 1 -6.587 7.843 2.780 1.00 63.51 H new ATOM 0 HH TYR A 1 -5.692 5.842 5.505 1.00 63.22 H new ATOM 21 N ARG A 2 -10.524 4.263 2.203 1.00 52.12 N ATOM 22 CA ARG A 2 -10.231 2.871 2.523 1.00 63.33 C ATOM 23 C ARG A 2 -8.771 2.541 2.223 1.00 42.21 C ATOM 24 O ARG A 2 -8.173 3.105 1.306 1.00 2.43 O ATOM 25 CB ARG A 2 -11.148 1.939 1.729 1.00 72.11 C ATOM 26 CG ARG A 2 -11.167 0.513 2.253 1.00 32.41 C ATOM 27 CD ARG A 2 -11.140 -0.499 1.118 1.00 33.01 C ATOM 28 NE ARG A 2 -11.834 -1.735 1.469 1.00 15.44 N ATOM 29 CZ ARG A 2 -13.157 -1.862 1.465 1.00 23.11 C ATOM 30 NH1 ARG A 2 -13.924 -0.834 1.128 1.00 31.33 N ATOM 31 NH2 ARG A 2 -13.713 -3.020 1.797 1.00 75.12 N ATOM 0 H ARG A 2 -9.848 4.704 1.579 1.00 52.12 H new ATOM 0 HA ARG A 2 -10.409 2.724 3.588 1.00 63.33 H new ATOM 0 HB2 ARG A 2 -12.162 2.338 1.748 1.00 72.11 H new ATOM 0 HB3 ARG A 2 -10.829 1.930 0.687 1.00 72.11 H new ATOM 0 HG2 ARG A 2 -10.309 0.353 2.905 1.00 32.41 H new ATOM 0 HG3 ARG A 2 -12.060 0.359 2.858 1.00 32.41 H new ATOM 0 HD2 ARG A 2 -11.602 -0.063 0.233 1.00 33.01 H new ATOM 0 HD3 ARG A 2 -10.106 -0.725 0.859 1.00 33.01 H new ATOM 0 HE ARG A 2 -11.273 -2.545 1.732 1.00 15.44 H new ATOM 0 HH11 ARG A 2 -13.499 0.057 0.871 1.00 31.33 H new ATOM 0 HH12 ARG A 2 -14.939 -0.934 1.126 1.00 31.33 H new ATOM 0 HH21 ARG A 2 -13.125 -3.813 2.055 1.00 75.12 H new ATOM 0 HH22 ARG A 2 -14.728 -3.118 1.794 1.00 75.12 H new ATOM 42 N GLN A 3 -8.205 1.625 3.002 1.00 42.21 N ATOM 43 CA GLN A 3 -6.816 1.222 2.819 1.00 25.14 C ATOM 44 C GLN A 3 -6.540 -0.111 3.509 1.00 51.52 C ATOM 45 O GLN A 3 -7.409 -0.661 4.186 1.00 5.34 O ATOM 46 CB GLN A 3 -5.874 2.296 3.368 1.00 10.44 C ATOM 47 CG GLN A 3 -5.405 3.288 2.316 1.00 43.31 C ATOM 48 CD GLN A 3 -4.033 3.857 2.621 1.00 23.14 C ATOM 49 OE1 GLN A 3 -3.052 3.511 1.796 1.00 33.10 O flip ATOM 50 NE2 GLN A 3 -3.856 4.599 3.588 1.00 23.34 N flip ATOM 0 H GLN A 3 -8.686 1.149 3.765 1.00 42.21 H new ATOM 0 HA GLN A 3 -6.637 1.102 1.750 1.00 25.14 H new ATOM 0 HB2 GLN A 3 -6.380 2.838 4.167 1.00 10.44 H new ATOM 0 HB3 GLN A 3 -5.004 1.812 3.813 1.00 10.44 H new ATOM 0 HG2 GLN A 3 -5.382 2.797 1.343 1.00 43.31 H new ATOM 0 HG3 GLN A 3 -6.125 4.103 2.245 1.00 43.31 H new ATOM 0 HE21 GLN A 3 -4.639 4.839 4.196 1.00 23.34 H new ATOM 0 HE22 GLN A 3 -2.927 4.973 3.780 1.00 23.34 H new ATOM 57 N SER A 4 -5.328 -0.625 3.330 1.00 3.14 N ATOM 58 CA SER A 4 -4.940 -1.895 3.931 1.00 22.33 C ATOM 59 C SER A 4 -3.560 -1.794 4.573 1.00 4.23 C ATOM 60 O SER A 4 -2.915 -0.747 4.522 1.00 71.31 O ATOM 61 CB SER A 4 -4.945 -3.005 2.878 1.00 15.31 C ATOM 62 OG SER A 4 -5.106 -4.278 3.478 1.00 2.13 O ATOM 0 H SER A 4 -4.597 -0.181 2.773 1.00 3.14 H new ATOM 0 HA SER A 4 -5.666 -2.137 4.707 1.00 22.33 H new ATOM 0 HB2 SER A 4 -5.752 -2.831 2.166 1.00 15.31 H new ATOM 0 HB3 SER A 4 -4.012 -2.980 2.315 1.00 15.31 H new ATOM 0 HG SER A 4 -5.108 -4.969 2.783 1.00 2.13 H new ATOM 67 N MET A 5 -3.113 -2.890 5.177 1.00 23.23 N ATOM 68 CA MET A 5 -1.809 -2.926 5.829 1.00 63.42 C ATOM 69 C MET A 5 -0.951 -4.056 5.266 1.00 3.44 C ATOM 70 O MET A 5 -1.468 -5.090 4.848 1.00 42.25 O ATOM 71 CB MET A 5 -1.974 -3.100 7.339 1.00 4.22 C ATOM 72 CG MET A 5 -2.900 -2.074 7.971 1.00 14.23 C ATOM 73 SD MET A 5 -3.216 -2.403 9.716 1.00 72.11 S ATOM 74 CE MET A 5 -3.817 -0.806 10.259 1.00 54.31 C ATOM 0 H MET A 5 -3.635 -3.765 5.229 1.00 23.23 H new ATOM 0 HA MET A 5 -1.307 -1.979 5.633 1.00 63.42 H new ATOM 0 HB2 MET A 5 -2.360 -4.099 7.541 1.00 4.22 H new ATOM 0 HB3 MET A 5 -0.995 -3.034 7.813 1.00 4.22 H new ATOM 0 HG2 MET A 5 -2.462 -1.082 7.866 1.00 14.23 H new ATOM 0 HG3 MET A 5 -3.846 -2.063 7.430 1.00 14.23 H new ATOM 0 HE1 MET A 5 -4.056 -0.849 11.322 1.00 54.31 H new ATOM 0 HE2 MET A 5 -3.049 -0.051 10.090 1.00 54.31 H new ATOM 0 HE3 MET A 5 -4.713 -0.544 9.696 1.00 54.31 H new ATOM 82 N ASN A 6 0.362 -3.848 5.259 1.00 42.44 N ATOM 83 CA ASN A 6 1.291 -4.849 4.747 1.00 72.25 C ATOM 84 C ASN A 6 2.079 -5.492 5.883 1.00 4.24 C ATOM 85 O ASN A 6 1.880 -5.165 7.053 1.00 71.43 O ATOM 86 CB ASN A 6 2.251 -4.214 3.740 1.00 64.34 C ATOM 87 CG ASN A 6 2.660 -5.180 2.643 1.00 3.22 C ATOM 88 OD1 ASN A 6 3.622 -5.933 2.791 1.00 30.32 O ATOM 89 ND2 ASN A 6 1.929 -5.160 1.535 1.00 74.20 N ATOM 0 H ASN A 6 0.806 -2.996 5.602 1.00 42.44 H new ATOM 0 HA ASN A 6 0.711 -5.625 4.247 1.00 72.25 H new ATOM 0 HB2 ASN A 6 1.778 -3.340 3.293 1.00 64.34 H new ATOM 0 HB3 ASN A 6 3.141 -3.863 4.262 1.00 64.34 H new ATOM 0 HD21 ASN A 6 2.157 -5.786 0.763 1.00 74.20 H new ATOM 0 HD22 ASN A 6 1.140 -4.519 1.456 1.00 74.20 H new ATOM 95 N ASN A 7 2.975 -6.407 5.531 1.00 43.21 N ATOM 96 CA ASN A 7 3.795 -7.096 6.522 1.00 72.41 C ATOM 97 C ASN A 7 5.269 -6.749 6.345 1.00 43.34 C ATOM 98 O ASN A 7 6.023 -6.683 7.316 1.00 4.32 O ATOM 99 CB ASN A 7 3.600 -8.610 6.411 1.00 14.15 C ATOM 100 CG ASN A 7 2.209 -9.046 6.831 1.00 43.54 C ATOM 101 OD1 ASN A 7 1.435 -9.556 6.020 1.00 4.00 O ATOM 102 ND2 ASN A 7 1.884 -8.845 8.102 1.00 73.01 N ATOM 0 H ASN A 7 3.152 -6.689 4.567 1.00 43.21 H new ATOM 0 HA ASN A 7 3.479 -6.766 7.511 1.00 72.41 H new ATOM 0 HB2 ASN A 7 3.781 -8.922 5.383 1.00 14.15 H new ATOM 0 HB3 ASN A 7 4.339 -9.115 7.032 1.00 14.15 H new ATOM 0 HD21 ASN A 7 0.961 -9.116 8.442 1.00 73.01 H new ATOM 0 HD22 ASN A 7 2.557 -8.419 8.739 1.00 73.01 H new ATOM 108 N PHE A 8 5.674 -6.525 5.099 1.00 72.11 N ATOM 109 CA PHE A 8 7.059 -6.184 4.794 1.00 33.55 C ATOM 110 C PHE A 8 7.132 -5.178 3.650 1.00 13.41 C ATOM 111 O PHE A 8 6.107 -4.722 3.146 1.00 40.43 O ATOM 112 CB PHE A 8 7.849 -7.443 4.433 1.00 64.42 C ATOM 113 CG PHE A 8 7.090 -8.395 3.552 1.00 2.35 C ATOM 114 CD1 PHE A 8 6.601 -7.982 2.323 1.00 61.41 C ATOM 115 CD2 PHE A 8 6.865 -9.701 3.954 1.00 63.51 C ATOM 116 CE1 PHE A 8 5.901 -8.856 1.512 1.00 2.21 C ATOM 117 CE2 PHE A 8 6.167 -10.580 3.147 1.00 44.11 C ATOM 118 CZ PHE A 8 5.686 -10.156 1.924 1.00 73.12 C ATOM 0 H PHE A 8 5.063 -6.574 4.284 1.00 72.11 H new ATOM 0 HA PHE A 8 7.499 -5.730 5.682 1.00 33.55 H new ATOM 0 HB2 PHE A 8 8.771 -7.152 3.930 1.00 64.42 H new ATOM 0 HB3 PHE A 8 8.135 -7.958 5.350 1.00 64.42 H new ATOM 0 HD1 PHE A 8 6.768 -6.967 1.995 1.00 61.41 H new ATOM 0 HD2 PHE A 8 7.239 -10.037 4.910 1.00 63.51 H new ATOM 0 HE1 PHE A 8 5.523 -8.522 0.557 1.00 2.21 H new ATOM 0 HE2 PHE A 8 5.998 -11.596 3.472 1.00 44.11 H new ATOM 0 HZ PHE A 8 5.142 -10.841 1.290 1.00 73.12 H new ATOM 127 N GLN A 9 8.352 -4.836 3.247 1.00 33.41 N ATOM 128 CA GLN A 9 8.559 -3.883 2.163 1.00 2.23 C ATOM 129 C GLN A 9 7.865 -4.350 0.888 1.00 62.12 C ATOM 130 O GLN A 9 7.166 -3.579 0.232 1.00 71.22 O ATOM 131 CB GLN A 9 10.054 -3.691 1.904 1.00 15.21 C ATOM 132 CG GLN A 9 10.803 -4.992 1.664 1.00 13.03 C ATOM 133 CD GLN A 9 12.303 -4.839 1.817 1.00 12.01 C ATOM 134 OE1 GLN A 9 12.873 -5.197 2.848 1.00 20.13 O ATOM 135 NE2 GLN A 9 12.952 -4.305 0.789 1.00 51.12 N ATOM 0 H GLN A 9 9.211 -5.205 3.655 1.00 33.41 H new ATOM 0 HA GLN A 9 8.124 -2.929 2.463 1.00 2.23 H new ATOM 0 HB2 GLN A 9 10.184 -3.042 1.038 1.00 15.21 H new ATOM 0 HB3 GLN A 9 10.499 -3.178 2.756 1.00 15.21 H new ATOM 0 HG2 GLN A 9 10.445 -5.747 2.364 1.00 13.03 H new ATOM 0 HG3 GLN A 9 10.579 -5.356 0.661 1.00 13.03 H new ATOM 0 HE21 GLN A 9 12.440 -4.022 -0.046 1.00 51.12 H new ATOM 0 HE22 GLN A 9 13.963 -4.178 0.835 1.00 51.12 H new ATOM 142 N GLY A 10 8.065 -5.618 0.541 1.00 10.11 N ATOM 143 CA GLY A 10 7.452 -6.165 -0.655 1.00 32.23 C ATOM 144 C GLY A 10 8.269 -7.287 -1.264 1.00 64.32 C ATOM 145 O GLY A 10 8.353 -7.413 -2.486 1.00 51.42 O ATOM 0 H GLY A 10 8.640 -6.276 1.067 1.00 10.11 H new ATOM 0 HA2 GLY A 10 6.456 -6.535 -0.412 1.00 32.23 H new ATOM 0 HA3 GLY A 10 7.326 -5.371 -1.391 1.00 32.23 H new ATOM 149 N LEU A 11 8.876 -8.105 -0.410 1.00 71.01 N ATOM 150 CA LEU A 11 9.693 -9.222 -0.871 1.00 75.22 C ATOM 151 C LEU A 11 8.859 -10.210 -1.682 1.00 41.50 C ATOM 152 O LEU A 11 9.060 -10.364 -2.887 1.00 24.35 O ATOM 153 CB LEU A 11 10.334 -9.937 0.320 1.00 15.43 C ATOM 154 CG LEU A 11 9.504 -9.975 1.604 1.00 21.34 C ATOM 155 CD1 LEU A 11 9.450 -11.388 2.164 1.00 73.45 C ATOM 156 CD2 LEU A 11 10.075 -9.014 2.637 1.00 44.33 C ATOM 0 H LEU A 11 8.818 -8.015 0.604 1.00 71.01 H new ATOM 0 HA LEU A 11 10.478 -8.824 -1.514 1.00 75.22 H new ATOM 0 HB2 LEU A 11 10.558 -10.962 0.025 1.00 15.43 H new ATOM 0 HB3 LEU A 11 11.286 -9.453 0.540 1.00 15.43 H new ATOM 0 HG LEU A 11 8.488 -9.661 1.365 1.00 21.34 H new ATOM 0 HD11 LEU A 11 8.855 -11.395 3.077 1.00 73.45 H new ATOM 0 HD12 LEU A 11 8.995 -12.053 1.430 1.00 73.45 H new ATOM 0 HD13 LEU A 11 10.461 -11.730 2.387 1.00 73.45 H new ATOM 0 HD21 LEU A 11 9.472 -9.054 3.544 1.00 44.33 H new ATOM 0 HD22 LEU A 11 11.101 -9.298 2.871 1.00 44.33 H new ATOM 0 HD23 LEU A 11 10.062 -8.000 2.237 1.00 44.33 H new ATOM 167 N ARG A 12 7.922 -10.873 -1.014 1.00 34.21 N ATOM 168 CA ARG A 12 7.057 -11.844 -1.672 1.00 53.12 C ATOM 169 C ARG A 12 5.861 -11.154 -2.322 1.00 74.14 C ATOM 170 O ARG A 12 5.340 -11.617 -3.336 1.00 63.14 O ATOM 171 CB ARG A 12 6.571 -12.891 -0.668 1.00 1.42 C ATOM 172 CG ARG A 12 7.587 -13.988 -0.391 1.00 15.41 C ATOM 173 CD ARG A 12 7.103 -14.934 0.696 1.00 63.11 C ATOM 174 NE ARG A 12 8.045 -16.025 0.931 1.00 12.25 N ATOM 175 CZ ARG A 12 7.954 -16.867 1.954 1.00 42.30 C ATOM 176 NH1 ARG A 12 6.968 -16.744 2.833 1.00 62.02 N ATOM 177 NH2 ARG A 12 8.849 -17.835 2.101 1.00 61.45 N ATOM 0 H ARG A 12 7.742 -10.756 -0.017 1.00 34.21 H new ATOM 0 HA ARG A 12 7.637 -12.340 -2.451 1.00 53.12 H new ATOM 0 HB2 ARG A 12 6.321 -12.394 0.269 1.00 1.42 H new ATOM 0 HB3 ARG A 12 5.653 -13.344 -1.044 1.00 1.42 H new ATOM 0 HG2 ARG A 12 7.776 -14.550 -1.306 1.00 15.41 H new ATOM 0 HG3 ARG A 12 8.534 -13.541 -0.090 1.00 15.41 H new ATOM 0 HD2 ARG A 12 6.955 -14.377 1.621 1.00 63.11 H new ATOM 0 HD3 ARG A 12 6.134 -15.346 0.413 1.00 63.11 H new ATOM 0 HE ARG A 12 8.815 -16.147 0.273 1.00 12.25 H new ATOM 0 HH11 ARG A 12 6.277 -16.001 2.724 1.00 62.02 H new ATOM 0 HH12 ARG A 12 6.901 -17.392 3.618 1.00 62.02 H new ATOM 0 HH21 ARG A 12 9.609 -17.934 1.428 1.00 61.45 H new ATOM 0 HH22 ARG A 12 8.777 -18.481 2.887 1.00 61.45 H new ATOM 188 N SER A 13 5.430 -10.045 -1.730 1.00 4.04 N ATOM 189 CA SER A 13 4.294 -9.293 -2.248 1.00 31.10 C ATOM 190 C SER A 13 3.136 -10.226 -2.589 1.00 13.34 C ATOM 191 O SER A 13 2.401 -9.997 -3.550 1.00 62.32 O ATOM 192 CB SER A 13 4.704 -8.497 -3.488 1.00 52.12 C ATOM 193 OG SER A 13 3.685 -7.592 -3.875 1.00 33.44 O ATOM 0 H SER A 13 5.851 -9.647 -0.890 1.00 4.04 H new ATOM 0 HA SER A 13 3.965 -8.600 -1.473 1.00 31.10 H new ATOM 0 HB2 SER A 13 5.623 -7.948 -3.284 1.00 52.12 H new ATOM 0 HB3 SER A 13 4.917 -9.182 -4.309 1.00 52.12 H new ATOM 0 HG SER A 13 3.973 -7.095 -4.669 1.00 33.44 H new ATOM 198 N PHE A 14 2.979 -11.279 -1.793 1.00 14.42 N ATOM 199 CA PHE A 14 1.910 -12.248 -2.009 1.00 1.34 C ATOM 200 C PHE A 14 1.952 -13.348 -0.953 1.00 64.52 C ATOM 201 O PHE A 14 3.019 -13.697 -0.447 1.00 74.32 O ATOM 202 CB PHE A 14 2.024 -12.861 -3.406 1.00 41.52 C ATOM 203 CG PHE A 14 1.033 -13.959 -3.661 1.00 53.12 C ATOM 204 CD1 PHE A 14 1.175 -15.195 -3.052 1.00 70.41 C ATOM 205 CD2 PHE A 14 -0.043 -13.755 -4.512 1.00 25.12 C ATOM 206 CE1 PHE A 14 0.263 -16.208 -3.285 1.00 42.13 C ATOM 207 CE2 PHE A 14 -0.958 -14.764 -4.748 1.00 43.31 C ATOM 208 CZ PHE A 14 -0.803 -15.992 -4.135 1.00 51.32 C ATOM 0 H PHE A 14 3.578 -11.483 -0.993 1.00 14.42 H new ATOM 0 HA PHE A 14 0.957 -11.726 -1.926 1.00 1.34 H new ATOM 0 HB2 PHE A 14 1.885 -12.077 -4.150 1.00 41.52 H new ATOM 0 HB3 PHE A 14 3.032 -13.254 -3.541 1.00 41.52 H new ATOM 0 HD1 PHE A 14 2.008 -15.370 -2.387 1.00 70.41 H new ATOM 0 HD2 PHE A 14 -0.167 -12.797 -4.996 1.00 25.12 H new ATOM 0 HE1 PHE A 14 0.385 -17.167 -2.803 1.00 42.13 H new ATOM 0 HE2 PHE A 14 -1.793 -14.592 -5.411 1.00 43.31 H new ATOM 0 HZ PHE A 14 -1.515 -16.782 -4.321 1.00 51.32 H new ATOM 217 N GLY A 15 0.784 -13.891 -0.625 1.00 51.11 N ATOM 218 CA GLY A 15 0.708 -14.946 0.369 1.00 5.41 C ATOM 219 C GLY A 15 -0.675 -15.558 0.461 1.00 4.24 C ATOM 220 O GLY A 15 -0.819 -16.744 0.758 1.00 13.23 O ATOM 0 H GLY A 15 -0.112 -13.619 -1.030 1.00 51.11 H new ATOM 0 HA2 GLY A 15 1.431 -15.724 0.124 1.00 5.41 H new ATOM 0 HA3 GLY A 15 0.990 -14.545 1.342 1.00 5.41 H new ATOM 224 N CYS A 16 -1.697 -14.746 0.210 1.00 72.50 N ATOM 225 CA CYS A 16 -3.077 -15.213 0.268 1.00 53.11 C ATOM 226 C CYS A 16 -3.745 -15.109 -1.100 1.00 3.12 C ATOM 227 O CYS A 16 -3.796 -14.033 -1.697 1.00 25.40 O ATOM 228 CB CYS A 16 -3.868 -14.403 1.297 1.00 73.03 C ATOM 229 SG CYS A 16 -2.829 -13.474 2.471 1.00 34.22 S ATOM 0 H CYS A 16 -1.595 -13.761 -0.036 1.00 72.50 H new ATOM 0 HA CYS A 16 -3.068 -16.261 0.569 1.00 53.11 H new ATOM 0 HB2 CYS A 16 -4.518 -13.703 0.771 1.00 73.03 H new ATOM 0 HB3 CYS A 16 -4.514 -15.079 1.857 1.00 73.03 H new ATOM 233 N ARG A 17 -4.255 -16.234 -1.590 1.00 15.15 N ATOM 234 CA ARG A 17 -4.919 -16.270 -2.887 1.00 62.14 C ATOM 235 C ARG A 17 -5.984 -15.182 -2.984 1.00 13.34 C ATOM 236 O ARG A 17 -5.883 -14.271 -3.806 1.00 10.40 O ATOM 237 CB ARG A 17 -5.554 -17.642 -3.122 1.00 22.13 C ATOM 238 CG ARG A 17 -5.453 -18.122 -4.560 1.00 72.23 C ATOM 239 CD ARG A 17 -4.006 -18.308 -4.987 1.00 25.01 C ATOM 240 NE ARG A 17 -3.798 -19.577 -5.680 1.00 44.54 N ATOM 241 CZ ARG A 17 -3.808 -20.757 -5.072 1.00 73.44 C ATOM 242 NH1 ARG A 17 -4.016 -20.831 -3.765 1.00 21.41 N ATOM 243 NH2 ARG A 17 -3.612 -21.867 -5.773 1.00 5.53 N ATOM 0 H ARG A 17 -4.221 -17.132 -1.108 1.00 15.15 H new ATOM 0 HA ARG A 17 -4.168 -16.088 -3.656 1.00 62.14 H new ATOM 0 HB2 ARG A 17 -5.074 -18.372 -2.470 1.00 22.13 H new ATOM 0 HB3 ARG A 17 -6.605 -17.601 -2.835 1.00 22.13 H new ATOM 0 HG2 ARG A 17 -5.989 -19.065 -4.668 1.00 72.23 H new ATOM 0 HG3 ARG A 17 -5.938 -17.402 -5.219 1.00 72.23 H new ATOM 0 HD2 ARG A 17 -3.712 -17.486 -5.640 1.00 25.01 H new ATOM 0 HD3 ARG A 17 -3.361 -18.264 -4.110 1.00 25.01 H new ATOM 0 HE ARG A 17 -3.636 -19.555 -6.687 1.00 44.54 H new ATOM 0 HH11 ARG A 17 -4.169 -19.980 -3.224 1.00 21.41 H new ATOM 0 HH12 ARG A 17 -4.023 -21.739 -3.300 1.00 21.41 H new ATOM 0 HH21 ARG A 17 -3.454 -21.813 -6.779 1.00 5.53 H new ATOM 0 HH22 ARG A 17 -3.620 -22.773 -5.305 1.00 5.53 H new ATOM 254 N PHE A 18 -7.005 -15.284 -2.139 1.00 21.13 N ATOM 255 CA PHE A 18 -8.090 -14.311 -2.130 1.00 1.41 C ATOM 256 C PHE A 18 -8.773 -14.269 -0.765 1.00 64.44 C ATOM 257 O PHE A 18 -8.845 -15.278 -0.065 1.00 54.22 O ATOM 258 CB PHE A 18 -9.115 -14.646 -3.215 1.00 61.10 C ATOM 259 CG PHE A 18 -8.779 -14.063 -4.558 1.00 21.42 C ATOM 260 CD1 PHE A 18 -9.097 -12.748 -4.857 1.00 72.21 C ATOM 261 CD2 PHE A 18 -8.144 -14.831 -5.522 1.00 1.12 C ATOM 262 CE1 PHE A 18 -8.789 -12.209 -6.092 1.00 31.11 C ATOM 263 CE2 PHE A 18 -7.833 -14.297 -6.757 1.00 43.24 C ATOM 264 CZ PHE A 18 -8.156 -12.984 -7.044 1.00 75.41 C ATOM 0 H PHE A 18 -7.103 -16.031 -1.452 1.00 21.13 H new ATOM 0 HA PHE A 18 -7.664 -13.329 -2.334 1.00 1.41 H new ATOM 0 HB2 PHE A 18 -9.193 -15.729 -3.307 1.00 61.10 H new ATOM 0 HB3 PHE A 18 -10.094 -14.281 -2.904 1.00 61.10 H new ATOM 0 HD1 PHE A 18 -9.591 -12.137 -4.116 1.00 72.21 H new ATOM 0 HD2 PHE A 18 -7.890 -15.858 -5.305 1.00 1.12 H new ATOM 0 HE1 PHE A 18 -9.043 -11.183 -6.312 1.00 31.11 H new ATOM 0 HE2 PHE A 18 -7.337 -14.905 -7.499 1.00 43.24 H new ATOM 0 HZ PHE A 18 -7.914 -12.565 -8.010 1.00 75.41 H new ATOM 273 N GLY A 19 -9.271 -13.094 -0.395 1.00 43.10 N ATOM 274 CA GLY A 19 -9.940 -12.942 0.884 1.00 51.30 C ATOM 275 C GLY A 19 -9.187 -12.024 1.828 1.00 74.05 C ATOM 276 O GLY A 19 -8.320 -12.471 2.579 1.00 2.34 O ATOM 0 H GLY A 19 -9.223 -12.245 -0.958 1.00 43.10 H new ATOM 0 HA2 GLY A 19 -10.943 -12.547 0.721 1.00 51.30 H new ATOM 0 HA3 GLY A 19 -10.055 -13.921 1.349 1.00 51.30 H new ATOM 280 N THR A 20 -9.517 -10.737 1.787 1.00 3.12 N ATOM 281 CA THR A 20 -8.864 -9.754 2.643 1.00 2.01 C ATOM 282 C THR A 20 -7.354 -9.764 2.437 1.00 62.04 C ATOM 283 O THR A 20 -6.597 -9.310 3.297 1.00 62.24 O ATOM 284 CB THR A 20 -9.170 -10.012 4.130 1.00 63.14 C ATOM 285 OG1 THR A 20 -8.258 -10.983 4.656 1.00 24.34 O ATOM 286 CG2 THR A 20 -10.599 -10.500 4.312 1.00 61.21 C ATOM 0 H THR A 20 -10.232 -10.351 1.171 1.00 3.12 H new ATOM 0 HA THR A 20 -9.260 -8.778 2.363 1.00 2.01 H new ATOM 0 HB THR A 20 -9.052 -9.073 4.671 1.00 63.14 H new ATOM 0 HG1 THR A 20 -8.121 -11.694 3.996 1.00 24.34 H new ATOM 0 HG21 THR A 20 -10.792 -10.675 5.370 1.00 61.21 H new ATOM 0 HG22 THR A 20 -11.291 -9.746 3.937 1.00 61.21 H new ATOM 0 HG23 THR A 20 -10.740 -11.429 3.759 1.00 61.21 H new ATOM 294 N CYS A 21 -6.920 -10.282 1.293 1.00 42.23 N ATOM 295 CA CYS A 21 -5.499 -10.351 0.974 1.00 42.32 C ATOM 296 C CYS A 21 -5.281 -10.960 -0.408 1.00 40.11 C ATOM 297 O CYS A 21 -5.446 -12.165 -0.601 1.00 63.10 O ATOM 298 CB CYS A 21 -4.756 -11.173 2.029 1.00 11.33 C ATOM 299 SG CYS A 21 -3.011 -11.500 1.624 1.00 45.34 S ATOM 0 H CYS A 21 -7.533 -10.661 0.571 1.00 42.23 H new ATOM 0 HA CYS A 21 -5.104 -9.335 0.971 1.00 42.32 H new ATOM 0 HB2 CYS A 21 -4.804 -10.648 2.983 1.00 11.33 H new ATOM 0 HB3 CYS A 21 -5.271 -12.124 2.162 1.00 11.33 H new ATOM 303 N THR A 22 -4.909 -10.119 -1.368 1.00 42.12 N ATOM 304 CA THR A 22 -4.668 -10.574 -2.732 1.00 33.21 C ATOM 305 C THR A 22 -4.162 -9.436 -3.610 1.00 64.45 C ATOM 306 O THR A 22 -3.994 -8.308 -3.146 1.00 74.05 O ATOM 307 CB THR A 22 -5.946 -11.162 -3.361 1.00 74.40 C ATOM 308 OG1 THR A 22 -5.629 -11.812 -4.598 1.00 23.25 O ATOM 309 CG2 THR A 22 -6.979 -10.073 -3.605 1.00 55.14 C ATOM 0 H THR A 22 -4.768 -9.119 -1.226 1.00 42.12 H new ATOM 0 HA THR A 22 -3.907 -11.352 -2.676 1.00 33.21 H new ATOM 0 HB THR A 22 -6.365 -11.889 -2.666 1.00 74.40 H new ATOM 0 HG1 THR A 22 -5.988 -12.724 -4.590 1.00 23.25 H new ATOM 0 HG21 THR A 22 -7.872 -10.512 -4.049 1.00 55.14 H new ATOM 0 HG22 THR A 22 -7.240 -9.600 -2.658 1.00 55.14 H new ATOM 0 HG23 THR A 22 -6.567 -9.325 -4.283 1.00 55.14 H new ATOM 317 N VAL A 23 -3.918 -9.738 -4.881 1.00 43.04 N ATOM 318 CA VAL A 23 -3.431 -8.740 -5.825 1.00 13.52 C ATOM 319 C VAL A 23 -4.298 -7.485 -5.794 1.00 20.33 C ATOM 320 O VAL A 23 -3.814 -6.380 -6.036 1.00 73.30 O ATOM 321 CB VAL A 23 -3.400 -9.293 -7.262 1.00 33.43 C ATOM 322 CG1 VAL A 23 -2.658 -10.620 -7.307 1.00 21.03 C ATOM 323 CG2 VAL A 23 -4.812 -9.444 -7.805 1.00 34.41 C ATOM 0 H VAL A 23 -4.050 -10.667 -5.281 1.00 43.04 H new ATOM 0 HA VAL A 23 -2.416 -8.485 -5.520 1.00 13.52 H new ATOM 0 HB VAL A 23 -2.866 -8.584 -7.895 1.00 33.43 H new ATOM 0 HG11 VAL A 23 -2.646 -10.996 -8.330 1.00 21.03 H new ATOM 0 HG12 VAL A 23 -1.634 -10.476 -6.961 1.00 21.03 H new ATOM 0 HG13 VAL A 23 -3.161 -11.340 -6.662 1.00 21.03 H new ATOM 0 HG21 VAL A 23 -4.771 -9.836 -8.821 1.00 34.41 H new ATOM 0 HG22 VAL A 23 -5.373 -10.132 -7.173 1.00 34.41 H new ATOM 0 HG23 VAL A 23 -5.306 -8.472 -7.811 1.00 34.41 H new ATOM 333 N GLN A 24 -5.580 -7.667 -5.494 1.00 45.24 N ATOM 334 CA GLN A 24 -6.514 -6.548 -5.432 1.00 33.43 C ATOM 335 C GLN A 24 -6.219 -5.659 -4.228 1.00 54.33 C ATOM 336 O GLN A 24 -6.068 -4.445 -4.362 1.00 61.02 O ATOM 337 CB GLN A 24 -7.953 -7.063 -5.361 1.00 43.11 C ATOM 338 CG GLN A 24 -8.711 -6.931 -6.672 1.00 75.31 C ATOM 339 CD GLN A 24 -9.817 -7.959 -6.812 1.00 33.11 C ATOM 340 OE1 GLN A 24 -10.937 -7.750 -6.346 1.00 73.41 O ATOM 341 NE2 GLN A 24 -9.507 -9.078 -7.457 1.00 21.04 N ATOM 0 H GLN A 24 -5.995 -8.576 -5.290 1.00 45.24 H new ATOM 0 HA GLN A 24 -6.392 -5.953 -6.337 1.00 33.43 H new ATOM 0 HB2 GLN A 24 -7.941 -8.111 -5.062 1.00 43.11 H new ATOM 0 HB3 GLN A 24 -8.488 -6.516 -4.585 1.00 43.11 H new ATOM 0 HG2 GLN A 24 -9.139 -5.931 -6.741 1.00 75.31 H new ATOM 0 HG3 GLN A 24 -8.014 -7.037 -7.503 1.00 75.31 H new ATOM 0 HE21 GLN A 24 -8.566 -9.209 -7.827 1.00 21.04 H new ATOM 0 HE22 GLN A 24 -10.210 -9.806 -7.582 1.00 21.04 H new ATOM 348 N LYS A 25 -6.139 -6.272 -3.052 1.00 50.44 N ATOM 349 CA LYS A 25 -5.861 -5.537 -1.824 1.00 14.33 C ATOM 350 C LYS A 25 -4.433 -5.002 -1.820 1.00 62.23 C ATOM 351 O LYS A 25 -4.129 -4.018 -1.145 1.00 61.24 O ATOM 352 CB LYS A 25 -6.084 -6.436 -0.605 1.00 41.24 C ATOM 353 CG LYS A 25 -7.534 -6.843 -0.406 1.00 31.30 C ATOM 354 CD LYS A 25 -7.885 -8.074 -1.224 1.00 20.23 C ATOM 355 CE LYS A 25 -9.192 -8.698 -0.759 1.00 3.12 C ATOM 356 NZ LYS A 25 -10.174 -8.823 -1.871 1.00 41.22 N1+ ATOM 0 H LYS A 25 -6.263 -7.276 -2.923 1.00 50.44 H new ATOM 0 HA LYS A 25 -6.547 -4.691 -1.774 1.00 14.33 H new ATOM 0 HB2 LYS A 25 -5.475 -7.334 -0.710 1.00 41.24 H new ATOM 0 HB3 LYS A 25 -5.735 -5.917 0.288 1.00 41.24 H new ATOM 0 HG2 LYS A 25 -7.715 -7.043 0.650 1.00 31.30 H new ATOM 0 HG3 LYS A 25 -8.187 -6.018 -0.690 1.00 31.30 H new ATOM 0 HD2 LYS A 25 -7.965 -7.802 -2.277 1.00 20.23 H new ATOM 0 HD3 LYS A 25 -7.082 -8.807 -1.144 1.00 20.23 H new ATOM 0 HE2 LYS A 25 -8.994 -9.683 -0.337 1.00 3.12 H new ATOM 0 HE3 LYS A 25 -9.621 -8.090 0.038 1.00 3.12 H new ATOM 0 HZ1 LYS A 25 -11.051 -9.252 -1.513 1.00 41.22 H new ATOM 0 HZ2 LYS A 25 -10.383 -7.880 -2.257 1.00 41.22 H new ATOM 0 HZ3 LYS A 25 -9.775 -9.424 -2.620 1.00 41.22 H new ATOM 366 N LEU A 26 -3.560 -5.656 -2.579 1.00 54.43 N ATOM 367 CA LEU A 26 -2.163 -5.245 -2.666 1.00 15.23 C ATOM 368 C LEU A 26 -1.992 -4.100 -3.660 1.00 22.40 C ATOM 369 O LEU A 26 -1.292 -3.126 -3.385 1.00 1.01 O ATOM 370 CB LEU A 26 -1.288 -6.429 -3.078 1.00 43.24 C ATOM 371 CG LEU A 26 0.131 -6.087 -3.537 1.00 11.11 C ATOM 372 CD1 LEU A 26 0.947 -5.534 -2.380 1.00 3.54 C ATOM 373 CD2 LEU A 26 0.809 -7.313 -4.131 1.00 1.31 C ATOM 0 H LEU A 26 -3.795 -6.473 -3.143 1.00 54.43 H new ATOM 0 HA LEU A 26 -1.851 -4.896 -1.682 1.00 15.23 H new ATOM 0 HB2 LEU A 26 -1.220 -7.116 -2.234 1.00 43.24 H new ATOM 0 HB3 LEU A 26 -1.790 -6.963 -3.884 1.00 43.24 H new ATOM 0 HG LEU A 26 0.068 -5.321 -4.310 1.00 11.11 H new ATOM 0 HD11 LEU A 26 1.953 -5.296 -2.725 1.00 3.54 H new ATOM 0 HD12 LEU A 26 0.471 -4.630 -1.999 1.00 3.54 H new ATOM 0 HD13 LEU A 26 1.002 -6.278 -1.585 1.00 3.54 H new ATOM 0 HD21 LEU A 26 1.817 -7.051 -4.452 1.00 1.31 H new ATOM 0 HD22 LEU A 26 0.860 -8.100 -3.379 1.00 1.31 H new ATOM 0 HD23 LEU A 26 0.236 -7.667 -4.988 1.00 1.31 H new ATOM 384 N ALA A 27 -2.639 -4.224 -4.813 1.00 71.35 N ATOM 385 CA ALA A 27 -2.562 -3.199 -5.847 1.00 11.43 C ATOM 386 C ALA A 27 -3.079 -1.860 -5.331 1.00 24.13 C ATOM 387 O ALA A 27 -2.794 -0.809 -5.907 1.00 34.41 O ATOM 388 CB ALA A 27 -3.345 -3.629 -7.077 1.00 52.34 C ATOM 0 H ALA A 27 -3.223 -5.024 -5.055 1.00 71.35 H new ATOM 0 HA ALA A 27 -1.515 -3.074 -6.122 1.00 11.43 H new ATOM 0 HB1 ALA A 27 -3.278 -2.854 -7.840 1.00 52.34 H new ATOM 0 HB2 ALA A 27 -2.929 -4.558 -7.466 1.00 52.34 H new ATOM 0 HB3 ALA A 27 -4.390 -3.784 -6.807 1.00 52.34 H new ATOM 394 N HIS A 28 -3.839 -1.904 -4.241 1.00 63.32 N ATOM 395 CA HIS A 28 -4.396 -0.694 -3.647 1.00 64.01 C ATOM 396 C HIS A 28 -3.299 0.330 -3.372 1.00 52.21 C ATOM 397 O HIS A 28 -3.553 1.535 -3.351 1.00 73.35 O ATOM 398 CB HIS A 28 -5.133 -1.029 -2.351 1.00 31.13 C ATOM 399 CG HIS A 28 -6.586 -1.335 -2.550 1.00 2.41 C ATOM 400 ND1 HIS A 28 -7.472 -1.495 -1.505 1.00 3.23 N ATOM 401 CD2 HIS A 28 -7.308 -1.507 -3.682 1.00 1.33 C ATOM 402 CE1 HIS A 28 -8.674 -1.754 -1.986 1.00 13.44 C ATOM 403 NE2 HIS A 28 -8.602 -1.766 -3.304 1.00 62.44 N ATOM 0 H HIS A 28 -4.083 -2.765 -3.751 1.00 63.32 H new ATOM 0 HA HIS A 28 -5.102 -0.263 -4.356 1.00 64.01 H new ATOM 0 HB2 HIS A 28 -4.651 -1.885 -1.880 1.00 31.13 H new ATOM 0 HB3 HIS A 28 -5.038 -0.190 -1.661 1.00 31.13 H new ATOM 0 HD2 HIS A 28 -6.935 -1.451 -4.694 1.00 1.33 H new ATOM 0 HE1 HIS A 28 -9.565 -1.927 -1.400 1.00 13.44 H new ATOM 0 HE2 HIS A 28 -9.381 -1.940 -3.939 1.00 62.44 H new ATOM 410 N GLN A 29 -2.081 -0.157 -3.160 1.00 40.05 N ATOM 411 CA GLN A 29 -0.946 0.717 -2.885 1.00 14.32 C ATOM 412 C GLN A 29 -0.091 0.909 -4.133 1.00 62.52 C ATOM 413 O GLN A 29 0.676 1.867 -4.231 1.00 34.45 O ATOM 414 CB GLN A 29 -0.095 0.140 -1.753 1.00 22.22 C ATOM 415 CG GLN A 29 0.460 -1.243 -2.051 1.00 74.33 C ATOM 416 CD GLN A 29 1.801 -1.490 -1.391 1.00 2.15 C ATOM 417 OE1 GLN A 29 2.853 -1.267 -1.992 1.00 60.22 O ATOM 418 NE2 GLN A 29 1.772 -1.952 -0.146 1.00 44.14 N ATOM 0 H GLN A 29 -1.854 -1.151 -3.173 1.00 40.05 H new ATOM 0 HA GLN A 29 -1.334 1.689 -2.580 1.00 14.32 H new ATOM 0 HB2 GLN A 29 0.734 0.819 -1.551 1.00 22.22 H new ATOM 0 HB3 GLN A 29 -0.697 0.093 -0.845 1.00 22.22 H new ATOM 0 HG2 GLN A 29 -0.251 -1.996 -1.712 1.00 74.33 H new ATOM 0 HG3 GLN A 29 0.563 -1.364 -3.129 1.00 74.33 H new ATOM 0 HE21 GLN A 29 0.878 -2.123 0.314 1.00 44.14 H new ATOM 0 HE22 GLN A 29 2.644 -2.136 0.350 1.00 44.14 H new ATOM 425 N ILE A 30 -0.228 -0.009 -5.085 1.00 23.23 N ATOM 426 CA ILE A 30 0.532 0.060 -6.326 1.00 33.40 C ATOM 427 C ILE A 30 0.341 1.407 -7.014 1.00 23.14 C ATOM 428 O ILE A 30 1.260 1.930 -7.646 1.00 14.11 O ATOM 429 CB ILE A 30 0.124 -1.062 -7.299 1.00 24.51 C ATOM 430 CG1 ILE A 30 0.957 -2.319 -7.041 1.00 23.11 C ATOM 431 CG2 ILE A 30 0.286 -0.600 -8.739 1.00 71.13 C ATOM 432 CD1 ILE A 30 1.110 -2.652 -5.573 1.00 21.24 C ATOM 0 H ILE A 30 -0.858 -0.808 -5.020 1.00 23.23 H new ATOM 0 HA ILE A 30 1.582 -0.064 -6.060 1.00 33.40 H new ATOM 0 HB ILE A 30 -0.926 -1.303 -7.131 1.00 24.51 H new ATOM 0 HG12 ILE A 30 0.493 -3.164 -7.550 1.00 23.11 H new ATOM 0 HG13 ILE A 30 1.946 -2.186 -7.480 1.00 23.11 H new ATOM 0 HG21 ILE A 30 -0.006 -1.404 -9.414 1.00 71.13 H new ATOM 0 HG22 ILE A 30 -0.347 0.270 -8.915 1.00 71.13 H new ATOM 0 HG23 ILE A 30 1.327 -0.334 -8.921 1.00 71.13 H new ATOM 0 HD11 ILE A 30 1.712 -3.554 -5.465 1.00 21.24 H new ATOM 0 HD12 ILE A 30 1.602 -1.825 -5.062 1.00 21.24 H new ATOM 0 HD13 ILE A 30 0.127 -2.817 -5.133 1.00 21.24 H new ATOM 443 N TYR A 31 -0.857 1.966 -6.884 1.00 52.22 N ATOM 444 CA TYR A 31 -1.169 3.253 -7.494 1.00 54.51 C ATOM 445 C TYR A 31 -1.220 4.357 -6.441 1.00 34.14 C ATOM 446 O TYR A 31 -1.745 5.442 -6.688 1.00 74.23 O ATOM 447 CB TYR A 31 -2.506 3.180 -8.235 1.00 73.43 C ATOM 448 CG TYR A 31 -3.648 2.684 -7.377 1.00 24.51 C ATOM 449 CD1 TYR A 31 -4.304 3.536 -6.499 1.00 52.42 C ATOM 450 CD2 TYR A 31 -4.071 1.361 -7.446 1.00 5.41 C ATOM 451 CE1 TYR A 31 -5.348 3.087 -5.713 1.00 45.11 C ATOM 452 CE2 TYR A 31 -5.114 0.904 -6.665 1.00 3.24 C ATOM 453 CZ TYR A 31 -5.749 1.771 -5.799 1.00 21.42 C ATOM 454 OH TYR A 31 -6.789 1.320 -5.019 1.00 21.22 O ATOM 0 H TYR A 31 -1.627 1.548 -6.362 1.00 52.22 H new ATOM 0 HA TYR A 31 -0.378 3.489 -8.206 1.00 54.51 H new ATOM 0 HB2 TYR A 31 -2.754 4.170 -8.618 1.00 73.43 H new ATOM 0 HB3 TYR A 31 -2.398 2.522 -9.097 1.00 73.43 H new ATOM 0 HD1 TYR A 31 -3.993 4.568 -6.429 1.00 52.42 H new ATOM 0 HD2 TYR A 31 -3.575 0.680 -8.122 1.00 5.41 H new ATOM 0 HE1 TYR A 31 -5.847 3.763 -5.035 1.00 45.11 H new ATOM 0 HE2 TYR A 31 -5.431 -0.126 -6.731 1.00 3.24 H new ATOM 0 HH TYR A 31 -7.257 0.596 -5.485 1.00 21.22 H new ATOM 463 N GLN A 32 -0.668 4.069 -5.266 1.00 12.40 N ATOM 464 CA GLN A 32 -0.650 5.036 -4.175 1.00 0.22 C ATOM 465 C GLN A 32 0.680 5.781 -4.130 1.00 51.21 C ATOM 466 O GLN A 32 0.737 6.948 -3.741 1.00 44.25 O ATOM 467 CB GLN A 32 -0.901 4.335 -2.839 1.00 5.01 C ATOM 468 CG GLN A 32 -2.370 4.057 -2.564 1.00 63.33 C ATOM 469 CD GLN A 32 -3.071 5.225 -1.900 1.00 2.23 C ATOM 470 OE1 GLN A 32 -3.496 6.169 -2.566 1.00 15.44 O ATOM 471 NE2 GLN A 32 -3.195 5.168 -0.579 1.00 22.15 N ATOM 0 H GLN A 32 -0.228 3.175 -5.046 1.00 12.40 H new ATOM 0 HA GLN A 32 -1.445 5.760 -4.352 1.00 0.22 H new ATOM 0 HB2 GLN A 32 -0.353 3.393 -2.824 1.00 5.01 H new ATOM 0 HB3 GLN A 32 -0.499 4.951 -2.034 1.00 5.01 H new ATOM 0 HG2 GLN A 32 -2.873 3.822 -3.502 1.00 63.33 H new ATOM 0 HG3 GLN A 32 -2.456 3.177 -1.927 1.00 63.33 H new ATOM 0 HE21 GLN A 32 -2.828 4.366 -0.066 1.00 22.15 H new ATOM 0 HE22 GLN A 32 -3.657 5.926 -0.077 1.00 22.15 H new ATOM 478 N PHE A 33 1.748 5.099 -4.530 1.00 4.25 N ATOM 479 CA PHE A 33 3.078 5.696 -4.534 1.00 2.22 C ATOM 480 C PHE A 33 3.370 6.366 -5.873 1.00 62.24 C ATOM 481 O PHE A 33 4.316 7.145 -5.999 1.00 72.33 O ATOM 482 CB PHE A 33 4.138 4.632 -4.242 1.00 24.02 C ATOM 483 CG PHE A 33 4.367 3.683 -5.384 1.00 13.24 C ATOM 484 CD1 PHE A 33 5.258 3.998 -6.397 1.00 42.20 C ATOM 485 CD2 PHE A 33 3.688 2.476 -5.445 1.00 44.01 C ATOM 486 CE1 PHE A 33 5.470 3.128 -7.448 1.00 74.43 C ATOM 487 CE2 PHE A 33 3.897 1.601 -6.494 1.00 44.42 C ATOM 488 CZ PHE A 33 4.788 1.928 -7.498 1.00 1.03 C ATOM 0 H PHE A 33 1.718 4.133 -4.855 1.00 4.25 H new ATOM 0 HA PHE A 33 3.110 6.456 -3.753 1.00 2.22 H new ATOM 0 HB2 PHE A 33 5.078 5.126 -3.996 1.00 24.02 H new ATOM 0 HB3 PHE A 33 3.837 4.063 -3.362 1.00 24.02 H new ATOM 0 HD1 PHE A 33 5.793 4.935 -6.364 1.00 42.20 H new ATOM 0 HD2 PHE A 33 2.988 2.217 -4.664 1.00 44.01 H new ATOM 0 HE1 PHE A 33 6.169 3.386 -8.230 1.00 74.43 H new ATOM 0 HE2 PHE A 33 3.364 0.662 -6.529 1.00 44.42 H new ATOM 0 HZ PHE A 33 4.951 1.247 -8.320 1.00 1.03 H new ATOM 497 N THR A 34 2.551 6.057 -6.874 1.00 14.43 N ATOM 498 CA THR A 34 2.720 6.627 -8.205 1.00 23.01 C ATOM 499 C THR A 34 1.461 7.358 -8.655 1.00 34.14 C ATOM 500 O THR A 34 1.527 8.483 -9.150 1.00 25.24 O ATOM 501 CB THR A 34 3.067 5.541 -9.240 1.00 71.44 C ATOM 502 OG1 THR A 34 2.956 6.073 -10.565 1.00 41.23 O ATOM 503 CG2 THR A 34 2.146 4.339 -9.093 1.00 25.41 C ATOM 0 H THR A 34 1.763 5.415 -6.788 1.00 14.43 H new ATOM 0 HA THR A 34 3.545 7.337 -8.142 1.00 23.01 H new ATOM 0 HB THR A 34 4.093 5.217 -9.063 1.00 71.44 H new ATOM 0 HG1 THR A 34 3.330 5.434 -11.207 1.00 41.23 H new ATOM 0 HG21 THR A 34 2.410 3.585 -9.835 1.00 25.41 H new ATOM 0 HG22 THR A 34 2.254 3.918 -8.093 1.00 25.41 H new ATOM 0 HG23 THR A 34 1.113 4.651 -9.245 1.00 25.41 H new ATOM 511 N ASP A 35 0.313 6.712 -8.477 1.00 42.30 N ATOM 512 CA ASP A 35 -0.964 7.303 -8.864 1.00 51.01 C ATOM 513 C ASP A 35 -0.967 7.670 -10.344 1.00 73.31 C ATOM 514 O ASP A 35 -1.081 8.841 -10.705 1.00 44.10 O ATOM 515 CB ASP A 35 -1.253 8.544 -8.018 1.00 2.32 C ATOM 516 CG ASP A 35 -2.727 8.896 -7.991 1.00 12.21 C ATOM 517 OD1 ASP A 35 -3.480 8.364 -8.834 1.00 33.12 O ATOM 518 OD2 ASP A 35 -3.129 9.702 -7.126 1.00 61.02 O ATOM 0 H ASP A 35 0.240 5.780 -8.068 1.00 42.30 H new ATOM 0 HA ASP A 35 -1.746 6.564 -8.690 1.00 51.01 H new ATOM 0 HB2 ASP A 35 -0.904 8.375 -6.999 1.00 2.32 H new ATOM 0 HB3 ASP A 35 -0.688 9.389 -8.412 1.00 2.32 H new ATOM 522 N LYS A 36 -0.840 6.660 -11.199 1.00 4.13 N ATOM 523 CA LYS A 36 -0.828 6.875 -12.641 1.00 13.02 C ATOM 524 C LYS A 36 -2.203 7.309 -13.138 1.00 12.32 C ATOM 525 O LYS A 36 -2.317 8.205 -13.975 1.00 0.22 O ATOM 526 CB LYS A 36 -0.394 5.598 -13.364 1.00 62.33 C ATOM 527 CG LYS A 36 0.840 4.948 -12.761 1.00 31.31 C ATOM 528 CD LYS A 36 0.523 3.576 -12.187 1.00 41.35 C ATOM 529 CE LYS A 36 1.773 2.716 -12.079 1.00 73.14 C ATOM 530 NZ LYS A 36 2.119 2.074 -13.377 1.00 75.45 N1+ ATOM 0 H LYS A 36 -0.744 5.684 -10.918 1.00 4.13 H new ATOM 0 HA LYS A 36 -0.114 7.670 -12.858 1.00 13.02 H new ATOM 0 HB2 LYS A 36 -1.217 4.883 -13.347 1.00 62.33 H new ATOM 0 HB3 LYS A 36 -0.197 5.832 -14.410 1.00 62.33 H new ATOM 0 HG2 LYS A 36 1.613 4.855 -13.524 1.00 31.31 H new ATOM 0 HG3 LYS A 36 1.243 5.588 -11.976 1.00 31.31 H new ATOM 0 HD2 LYS A 36 0.071 3.688 -11.202 1.00 41.35 H new ATOM 0 HD3 LYS A 36 -0.211 3.076 -12.820 1.00 41.35 H new ATOM 0 HE2 LYS A 36 2.609 3.330 -11.744 1.00 73.14 H new ATOM 0 HE3 LYS A 36 1.620 1.946 -11.323 1.00 73.14 H new ATOM 0 HZ1 LYS A 36 2.976 1.497 -13.261 1.00 75.45 H new ATOM 0 HZ2 LYS A 36 1.332 1.467 -13.685 1.00 75.45 H new ATOM 0 HZ3 LYS A 36 2.290 2.809 -14.093 1.00 75.45 H new ATOM 540 N ASP A 37 -3.244 6.671 -12.615 1.00 54.41 N ATOM 541 CA ASP A 37 -4.612 6.994 -13.004 1.00 53.40 C ATOM 542 C ASP A 37 -4.914 8.469 -12.756 1.00 75.14 C ATOM 543 O ASP A 37 -4.044 9.229 -12.328 1.00 73.45 O ATOM 544 CB ASP A 37 -5.604 6.122 -12.233 1.00 52.10 C ATOM 545 CG ASP A 37 -5.712 4.723 -12.807 1.00 35.03 C ATOM 546 OD1 ASP A 37 -4.923 3.849 -12.393 1.00 64.51 O ATOM 547 OD2 ASP A 37 -6.588 4.502 -13.671 1.00 71.42 O ATOM 0 H ASP A 37 -3.167 5.928 -11.921 1.00 54.41 H new ATOM 0 HA ASP A 37 -4.716 6.794 -14.070 1.00 53.40 H new ATOM 0 HB2 ASP A 37 -5.295 6.061 -11.190 1.00 52.10 H new ATOM 0 HB3 ASP A 37 -6.586 6.594 -12.247 1.00 52.10 H new ATOM 551 N LYS A 38 -6.152 8.869 -13.028 1.00 74.42 N ATOM 552 CA LYS A 38 -6.570 10.251 -12.836 1.00 2.40 C ATOM 553 C LYS A 38 -6.207 10.740 -11.436 1.00 53.15 C ATOM 554 O LYS A 38 -6.156 9.955 -10.489 1.00 51.21 O ATOM 555 CB LYS A 38 -8.078 10.387 -13.059 1.00 32.40 C ATOM 556 CG LYS A 38 -8.626 11.757 -12.699 1.00 35.34 C ATOM 557 CD LYS A 38 -9.908 12.061 -13.456 1.00 42.21 C ATOM 558 CE LYS A 38 -10.998 11.050 -13.137 1.00 61.42 C ATOM 559 NZ LYS A 38 -12.271 11.365 -13.841 1.00 42.32 N1+ ATOM 0 H LYS A 38 -6.884 8.253 -13.383 1.00 74.42 H new ATOM 0 HA LYS A 38 -6.044 10.867 -13.566 1.00 2.40 H new ATOM 0 HB2 LYS A 38 -8.302 10.179 -14.105 1.00 32.40 H new ATOM 0 HB3 LYS A 38 -8.594 9.632 -12.466 1.00 32.40 H new ATOM 0 HG2 LYS A 38 -8.816 11.804 -11.627 1.00 35.34 H new ATOM 0 HG3 LYS A 38 -7.880 12.519 -12.924 1.00 35.34 H new ATOM 0 HD2 LYS A 38 -10.254 13.063 -13.200 1.00 42.21 H new ATOM 0 HD3 LYS A 38 -9.709 12.056 -14.528 1.00 42.21 H new ATOM 0 HE2 LYS A 38 -10.663 10.053 -13.422 1.00 61.42 H new ATOM 0 HE3 LYS A 38 -11.173 11.032 -12.061 1.00 61.42 H new ATOM 0 HZ1 LYS A 38 -12.988 10.652 -13.597 1.00 42.32 H new ATOM 0 HZ2 LYS A 38 -12.605 12.306 -13.550 1.00 42.32 H new ATOM 0 HZ3 LYS A 38 -12.111 11.357 -14.869 1.00 42.32 H new ATOM 569 N ASP A 39 -5.957 12.039 -11.315 1.00 65.21 N ATOM 570 CA ASP A 39 -5.602 12.631 -10.030 1.00 42.24 C ATOM 571 C ASP A 39 -6.365 13.932 -9.802 1.00 51.22 C ATOM 572 O ASP A 39 -5.787 14.941 -9.400 1.00 63.15 O ATOM 573 CB ASP A 39 -4.096 12.892 -9.964 1.00 72.25 C ATOM 574 CG ASP A 39 -3.315 11.664 -9.537 1.00 44.35 C ATOM 575 OD1 ASP A 39 -3.492 10.600 -10.165 1.00 72.22 O ATOM 576 OD2 ASP A 39 -2.524 11.770 -8.576 1.00 34.33 O ATOM 0 H ASP A 39 -5.993 12.702 -12.090 1.00 65.21 H new ATOM 0 HA ASP A 39 -5.877 11.927 -9.245 1.00 42.24 H new ATOM 0 HB2 ASP A 39 -3.744 13.222 -10.942 1.00 72.25 H new ATOM 0 HB3 ASP A 39 -3.901 13.705 -9.264 1.00 72.25 H new ATOM 580 N ASN A 40 -7.668 13.900 -10.062 1.00 55.45 N ATOM 581 CA ASN A 40 -8.512 15.078 -9.887 1.00 61.54 C ATOM 582 C ASN A 40 -9.006 15.184 -8.448 1.00 23.30 C ATOM 583 O ASN A 40 -10.206 15.296 -8.198 1.00 62.32 O ATOM 584 CB ASN A 40 -9.704 15.023 -10.845 1.00 43.51 C ATOM 585 CG ASN A 40 -9.335 15.453 -12.252 1.00 11.31 C ATOM 586 OD1 ASN A 40 -8.219 15.214 -12.713 1.00 51.12 O ATOM 587 ND2 ASN A 40 -10.275 16.091 -12.940 1.00 41.22 N ATOM 0 H ASN A 40 -8.163 13.072 -10.394 1.00 55.45 H new ATOM 0 HA ASN A 40 -7.913 15.961 -10.112 1.00 61.54 H new ATOM 0 HB2 ASN A 40 -10.100 14.008 -10.870 1.00 43.51 H new ATOM 0 HB3 ASN A 40 -10.499 15.666 -10.468 1.00 43.51 H new ATOM 0 HD21 ASN A 40 -10.086 16.405 -13.892 1.00 41.22 H new ATOM 0 HD22 ASN A 40 -11.186 16.267 -12.517 1.00 41.22 H new ATOM 593 N VAL A 41 -8.071 15.147 -7.503 1.00 55.05 N ATOM 594 CA VAL A 41 -8.411 15.241 -6.088 1.00 65.43 C ATOM 595 C VAL A 41 -8.159 16.646 -5.554 1.00 51.13 C ATOM 596 O VAL A 41 -7.185 17.299 -5.930 1.00 52.53 O ATOM 597 CB VAL A 41 -7.602 14.233 -5.249 1.00 54.12 C ATOM 598 CG1 VAL A 41 -7.869 14.436 -3.767 1.00 14.24 C ATOM 599 CG2 VAL A 41 -7.931 12.808 -5.668 1.00 62.32 C ATOM 0 H VAL A 41 -7.073 15.053 -7.692 1.00 55.05 H new ATOM 0 HA VAL A 41 -9.472 15.007 -6.001 1.00 65.43 H new ATOM 0 HB VAL A 41 -6.541 14.405 -5.429 1.00 54.12 H new ATOM 0 HG11 VAL A 41 -7.289 13.715 -3.191 1.00 14.24 H new ATOM 0 HG12 VAL A 41 -7.579 15.447 -3.480 1.00 14.24 H new ATOM 0 HG13 VAL A 41 -8.930 14.292 -3.565 1.00 14.24 H new ATOM 0 HG21 VAL A 41 -7.351 12.109 -5.066 1.00 62.32 H new ATOM 0 HG22 VAL A 41 -8.994 12.621 -5.518 1.00 62.32 H new ATOM 0 HG23 VAL A 41 -7.684 12.672 -6.721 1.00 62.32 H new ATOM 609 N ALA A 42 -9.043 17.106 -4.676 1.00 14.32 N ATOM 610 CA ALA A 42 -8.915 18.434 -4.088 1.00 14.51 C ATOM 611 C ALA A 42 -8.840 18.357 -2.567 1.00 64.54 C ATOM 612 O ALA A 42 -9.267 17.381 -1.949 1.00 63.22 O ATOM 613 CB ALA A 42 -10.081 19.315 -4.515 1.00 63.24 C ATOM 0 H ALA A 42 -9.856 16.579 -4.356 1.00 14.32 H new ATOM 0 HA ALA A 42 -7.987 18.876 -4.450 1.00 14.51 H new ATOM 0 HB1 ALA A 42 -9.973 20.304 -4.069 1.00 63.24 H new ATOM 0 HB2 ALA A 42 -10.089 19.406 -5.601 1.00 63.24 H new ATOM 0 HB3 ALA A 42 -11.017 18.867 -4.181 1.00 63.24 H new ATOM 619 N PRO A 43 -8.283 19.408 -1.947 1.00 34.32 N ATOM 620 CA PRO A 43 -8.138 19.481 -0.489 1.00 41.45 C ATOM 621 C PRO A 43 -9.478 19.648 0.219 1.00 74.33 C ATOM 622 O PRO A 43 -9.715 19.050 1.268 1.00 74.52 O ATOM 623 CB PRO A 43 -7.266 20.721 -0.282 1.00 43.42 C ATOM 624 CG PRO A 43 -7.512 21.563 -1.487 1.00 63.01 C ATOM 625 CD PRO A 43 -7.753 20.605 -2.620 1.00 61.12 C ATOM 0 HA PRO A 43 -7.710 18.568 -0.075 1.00 41.45 H new ATOM 0 HB2 PRO A 43 -7.539 21.249 0.632 1.00 43.42 H new ATOM 0 HB3 PRO A 43 -6.213 20.454 -0.194 1.00 43.42 H new ATOM 0 HG2 PRO A 43 -8.372 22.215 -1.338 1.00 63.01 H new ATOM 0 HG3 PRO A 43 -6.657 22.206 -1.695 1.00 63.01 H new ATOM 0 HD2 PRO A 43 -8.463 21.007 -3.342 1.00 61.12 H new ATOM 0 HD3 PRO A 43 -6.834 20.387 -3.164 1.00 61.12 H new ATOM 630 N ARG A 44 -10.351 20.465 -0.362 1.00 1.13 N ATOM 631 CA ARG A 44 -11.667 20.710 0.215 1.00 40.21 C ATOM 632 C ARG A 44 -12.440 19.406 0.381 1.00 30.22 C ATOM 633 O ARG A 44 -13.322 19.299 1.233 1.00 55.40 O ATOM 634 CB ARG A 44 -12.461 21.677 -0.666 1.00 55.21 C ATOM 635 CG ARG A 44 -12.266 23.138 -0.298 1.00 23.13 C ATOM 636 CD ARG A 44 -13.032 23.502 0.964 1.00 53.21 C ATOM 637 NE ARG A 44 -13.434 24.906 0.974 1.00 12.42 N ATOM 638 CZ ARG A 44 -13.766 25.568 2.078 1.00 74.31 C ATOM 639 NH1 ARG A 44 -13.743 24.956 3.254 1.00 75.44 N ATOM 640 NH2 ARG A 44 -14.120 26.844 2.006 1.00 11.41 N ATOM 0 H ARG A 44 -10.171 20.968 -1.231 1.00 1.13 H new ATOM 0 HA ARG A 44 -11.527 21.156 1.199 1.00 40.21 H new ATOM 0 HB2 ARG A 44 -12.168 21.531 -1.706 1.00 55.21 H new ATOM 0 HB3 ARG A 44 -13.521 21.432 -0.596 1.00 55.21 H new ATOM 0 HG2 ARG A 44 -11.205 23.339 -0.151 1.00 23.13 H new ATOM 0 HG3 ARG A 44 -12.599 23.769 -1.122 1.00 23.13 H new ATOM 0 HD2 ARG A 44 -13.917 22.871 1.046 1.00 53.21 H new ATOM 0 HD3 ARG A 44 -12.412 23.296 1.837 1.00 53.21 H new ATOM 0 HE ARG A 44 -13.462 25.406 0.085 1.00 12.42 H new ATOM 0 HH11 ARG A 44 -13.470 23.975 3.313 1.00 75.44 H new ATOM 0 HH12 ARG A 44 -13.998 25.466 4.100 1.00 75.44 H new ATOM 0 HH21 ARG A 44 -14.138 27.318 1.103 1.00 11.41 H new ATOM 0 HH22 ARG A 44 -14.375 27.351 2.854 1.00 11.41 H new ATOM 651 N SER A 45 -12.102 18.415 -0.438 1.00 13.40 N ATOM 652 CA SER A 45 -12.768 17.118 -0.384 1.00 64.34 C ATOM 653 C SER A 45 -11.768 16.007 -0.078 1.00 64.04 C ATOM 654 O SER A 45 -11.943 14.864 -0.500 1.00 62.25 O ATOM 655 CB SER A 45 -13.478 16.831 -1.708 1.00 70.43 C ATOM 656 OG SER A 45 -14.598 17.680 -1.881 1.00 75.33 O ATOM 0 H SER A 45 -11.372 18.485 -1.146 1.00 13.40 H new ATOM 0 HA SER A 45 -13.507 17.149 0.417 1.00 64.34 H new ATOM 0 HB2 SER A 45 -12.782 16.970 -2.535 1.00 70.43 H new ATOM 0 HB3 SER A 45 -13.800 15.790 -1.733 1.00 70.43 H new ATOM 0 HG SER A 45 -15.033 17.477 -2.735 1.00 75.33 H new ATOM 661 N LYS A 46 -10.718 16.351 0.660 1.00 3.34 N ATOM 662 CA LYS A 46 -9.688 15.385 1.025 1.00 52.21 C ATOM 663 C LYS A 46 -8.932 15.840 2.269 1.00 42.44 C ATOM 664 O LYS A 46 -8.518 16.996 2.366 1.00 13.23 O ATOM 665 CB LYS A 46 -8.711 15.187 -0.135 1.00 15.41 C ATOM 666 CG LYS A 46 -7.961 13.868 -0.080 1.00 33.53 C ATOM 667 CD LYS A 46 -6.621 14.017 0.621 1.00 41.33 C ATOM 668 CE LYS A 46 -5.524 14.418 -0.353 1.00 34.01 C ATOM 669 NZ LYS A 46 -4.342 14.991 0.348 1.00 51.01 N1+ ATOM 0 H LYS A 46 -10.558 17.293 1.018 1.00 3.34 H new ATOM 0 HA LYS A 46 -10.177 14.436 1.245 1.00 52.21 H new ATOM 0 HB2 LYS A 46 -9.260 15.244 -1.075 1.00 15.41 H new ATOM 0 HB3 LYS A 46 -7.991 16.005 -0.136 1.00 15.41 H new ATOM 0 HG2 LYS A 46 -8.565 13.126 0.442 1.00 33.53 H new ATOM 0 HG3 LYS A 46 -7.804 13.495 -1.092 1.00 33.53 H new ATOM 0 HD2 LYS A 46 -6.702 14.767 1.408 1.00 41.33 H new ATOM 0 HD3 LYS A 46 -6.355 13.076 1.103 1.00 41.33 H new ATOM 0 HE2 LYS A 46 -5.216 13.547 -0.932 1.00 34.01 H new ATOM 0 HE3 LYS A 46 -5.916 15.149 -1.061 1.00 34.01 H new ATOM 0 HZ1 LYS A 46 -4.067 15.884 -0.108 1.00 51.01 H new ATOM 0 HZ2 LYS A 46 -4.582 15.171 1.344 1.00 51.01 H new ATOM 0 HZ3 LYS A 46 -3.550 14.319 0.299 1.00 51.01 H new ATOM 679 N ILE A 47 -8.753 14.926 3.216 1.00 55.02 N ATOM 680 CA ILE A 47 -8.044 15.233 4.451 1.00 51.32 C ATOM 681 C ILE A 47 -6.580 14.819 4.361 1.00 25.32 C ATOM 682 O ILE A 47 -6.203 14.013 3.510 1.00 23.34 O ATOM 683 CB ILE A 47 -8.691 14.533 5.660 1.00 14.45 C ATOM 684 CG1 ILE A 47 -10.214 14.511 5.511 1.00 41.05 C ATOM 685 CG2 ILE A 47 -8.291 15.231 6.952 1.00 2.32 C ATOM 686 CD1 ILE A 47 -10.923 13.814 6.650 1.00 42.02 C ATOM 0 H ILE A 47 -9.090 13.965 3.151 1.00 55.02 H new ATOM 0 HA ILE A 47 -8.106 16.312 4.591 1.00 51.32 H new ATOM 0 HB ILE A 47 -8.334 13.504 5.699 1.00 14.45 H new ATOM 0 HG12 ILE A 47 -10.579 15.536 5.440 1.00 41.05 H new ATOM 0 HG13 ILE A 47 -10.472 14.015 4.575 1.00 41.05 H new ATOM 0 HG21 ILE A 47 -8.756 14.725 7.798 1.00 2.32 H new ATOM 0 HG22 ILE A 47 -7.207 15.200 7.062 1.00 2.32 H new ATOM 0 HG23 ILE A 47 -8.623 16.269 6.923 1.00 2.32 H new ATOM 0 HD11 ILE A 47 -11.999 13.837 6.477 1.00 42.02 H new ATOM 0 HD12 ILE A 47 -10.587 12.779 6.709 1.00 42.02 H new ATOM 0 HD13 ILE A 47 -10.695 14.323 7.586 1.00 42.02 H new ATOM 697 N SER A 48 -5.758 15.373 5.247 1.00 4.31 N ATOM 698 CA SER A 48 -4.334 15.063 5.267 1.00 5.13 C ATOM 699 C SER A 48 -3.779 15.146 6.687 1.00 50.12 C ATOM 700 O SER A 48 -3.017 16.050 7.032 1.00 53.45 O ATOM 701 CB SER A 48 -3.568 16.021 4.353 1.00 61.11 C ATOM 702 OG SER A 48 -3.901 15.802 2.993 1.00 73.25 O ATOM 0 H SER A 48 -6.054 16.039 5.960 1.00 4.31 H new ATOM 0 HA SER A 48 -4.205 14.044 4.903 1.00 5.13 H new ATOM 0 HB2 SER A 48 -3.798 17.051 4.626 1.00 61.11 H new ATOM 0 HB3 SER A 48 -2.496 15.885 4.495 1.00 61.11 H new ATOM 0 HG SER A 48 -3.400 16.427 2.429 1.00 73.25 H new ATOM 707 N PRO A 49 -4.171 14.180 7.532 1.00 43.23 N ATOM 708 CA PRO A 49 -3.726 14.121 8.927 1.00 54.02 C ATOM 709 C PRO A 49 -2.248 13.765 9.049 1.00 1.25 C ATOM 710 O PRO A 49 -1.510 14.395 9.806 1.00 4.21 O ATOM 711 CB PRO A 49 -4.595 13.015 9.529 1.00 31.52 C ATOM 712 CG PRO A 49 -4.965 12.151 8.372 1.00 10.35 C ATOM 713 CD PRO A 49 -5.078 13.072 7.189 1.00 64.31 C ATOM 0 HA PRO A 49 -3.828 15.083 9.429 1.00 54.02 H new ATOM 0 HB2 PRO A 49 -4.050 12.451 10.286 1.00 31.52 H new ATOM 0 HB3 PRO A 49 -5.480 13.427 10.014 1.00 31.52 H new ATOM 0 HG2 PRO A 49 -4.209 11.385 8.199 1.00 10.35 H new ATOM 0 HG3 PRO A 49 -5.907 11.634 8.556 1.00 10.35 H new ATOM 0 HD2 PRO A 49 -4.778 12.578 6.265 1.00 64.31 H new ATOM 0 HD3 PRO A 49 -6.101 13.420 7.047 1.00 64.31 H new ATOM 718 N GLN A 50 -1.824 12.752 8.301 1.00 34.34 N ATOM 719 CA GLN A 50 -0.435 12.313 8.328 1.00 63.24 C ATOM 720 C GLN A 50 -0.021 11.895 9.735 1.00 54.30 C ATOM 721 O GLN A 50 1.164 11.852 10.058 1.00 43.33 O ATOM 722 CB GLN A 50 0.485 13.428 7.824 1.00 75.25 C ATOM 723 CG GLN A 50 0.600 13.482 6.309 1.00 23.50 C ATOM 724 CD GLN A 50 -0.414 14.415 5.678 1.00 22.11 C ATOM 725 OE1 GLN A 50 -1.162 14.023 4.782 1.00 41.13 O ATOM 726 NE2 GLN A 50 -0.446 15.657 6.144 1.00 3.32 N ATOM 0 H GLN A 50 -2.423 12.220 7.669 1.00 34.34 H new ATOM 0 HA GLN A 50 -0.342 11.449 7.670 1.00 63.24 H new ATOM 0 HB2 GLN A 50 0.113 14.386 8.186 1.00 75.25 H new ATOM 0 HB3 GLN A 50 1.478 13.289 8.251 1.00 75.25 H new ATOM 0 HG2 GLN A 50 1.604 13.806 6.036 1.00 23.50 H new ATOM 0 HG3 GLN A 50 0.467 12.479 5.903 1.00 23.50 H new ATOM 0 HE21 GLN A 50 0.192 15.939 6.888 1.00 3.32 H new ATOM 0 HE22 GLN A 50 -1.109 16.329 5.758 1.00 3.32 H new ATOM 733 N GLY A 51 -1.010 11.589 10.569 1.00 34.05 N ATOM 734 CA GLY A 51 -0.729 11.179 11.933 1.00 11.14 C ATOM 735 C GLY A 51 -0.966 9.698 12.155 1.00 52.30 C ATOM 736 O GLY A 51 -1.717 9.310 13.049 1.00 33.44 O ATOM 0 H GLY A 51 -2.000 11.618 10.325 1.00 34.05 H new ATOM 0 HA2 GLY A 51 0.307 11.418 12.175 1.00 11.14 H new ATOM 0 HA3 GLY A 51 -1.356 11.751 12.617 1.00 11.14 H new ATOM 740 N TYR A 52 -0.327 8.870 11.337 1.00 25.21 N ATOM 741 CA TYR A 52 -0.474 7.424 11.445 1.00 73.12 C ATOM 742 C TYR A 52 0.725 6.805 12.157 1.00 72.14 C ATOM 743 O TYR A 52 1.827 7.343 12.062 1.00 14.33 O ATOM 744 CB TYR A 52 -0.633 6.802 10.056 1.00 72.23 C ATOM 745 CG TYR A 52 -1.445 7.649 9.102 1.00 41.51 C ATOM 746 CD1 TYR A 52 -2.655 8.206 9.495 1.00 14.21 C ATOM 747 CD2 TYR A 52 -1.001 7.891 7.808 1.00 52.22 C ATOM 748 CE1 TYR A 52 -3.400 8.981 8.627 1.00 61.13 C ATOM 749 CE2 TYR A 52 -1.739 8.666 6.934 1.00 53.14 C ATOM 750 CZ TYR A 52 -2.938 9.208 7.347 1.00 3.24 C ATOM 751 OH TYR A 52 -3.676 9.979 6.479 1.00 21.41 O ATOM 0 H TYR A 52 0.298 9.176 10.591 1.00 25.21 H new ATOM 0 HA TYR A 52 -1.368 7.218 12.033 1.00 73.12 H new ATOM 0 HB2 TYR A 52 0.355 6.633 9.628 1.00 72.23 H new ATOM 0 HB3 TYR A 52 -1.108 5.826 10.156 1.00 72.23 H new ATOM 0 HD1 TYR A 52 -3.020 8.030 10.496 1.00 14.21 H new ATOM 0 HD2 TYR A 52 -0.064 7.466 7.480 1.00 52.22 H new ATOM 0 HE1 TYR A 52 -4.339 9.407 8.949 1.00 61.13 H new ATOM 0 HE2 TYR A 52 -1.379 8.846 5.932 1.00 53.14 H new ATOM 0 HH TYR A 52 -3.210 10.041 5.619 1.00 21.41 H new HETATM 760 N NH2 A 53 0.486 5.699 12.847 1.00 62.32 N TER 763 NH2 A 53