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 28 HIS : no HD1:sc= -0.0921 X(o=-0.23,f=-0.14) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.143 USER MOD Single : A 1 TYR N :NH3+ -126:sc= 0.0416 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0878 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.07) USER MOD Single : A 7 ASN : amide:sc=-0.00582 X(o=-0.0058,f=-0.35) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -65:sc= 1.2 USER MOD Single : A 22 THR OG1 : rot 126:sc= 1.17 USER MOD Single : A 24 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.035) 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= -0.116 X(o=-0.12,f=-0.017) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.104 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= -0.0077 (180deg=-0.0077) USER MOD Single : A 40 ASN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 45 SER OG : rot -174:sc= -1.34 USER MOD Single : A 46 LYS NZ :NH3+ -153:sc= -0.174 (180deg=-0.794) USER MOD Single : A 48 SER OG : rot 28:sc= 0.109 USER MOD Single : A 50 GLN :FLIP amide:sc= 0.00828 F(o=-1.4,f=0.0083) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.673 -17.512 14.584 1.00 30.34 N1+ ATOM 2 CA TYR A 1 6.924 -16.321 15.388 1.00 43.12 C ATOM 3 C TYR A 1 5.624 -15.583 15.689 1.00 44.04 C ATOM 4 O TYR A 1 4.628 -15.746 14.984 1.00 13.02 O ATOM 5 CB TYR A 1 7.897 -15.388 14.664 1.00 65.50 C ATOM 6 CG TYR A 1 8.730 -14.540 15.598 1.00 25.11 C ATOM 7 CD1 TYR A 1 8.264 -13.315 16.058 1.00 54.34 C ATOM 8 CD2 TYR A 1 9.985 -14.963 16.019 1.00 2.41 C ATOM 9 CE1 TYR A 1 9.021 -12.536 16.911 1.00 50.50 C ATOM 10 CE2 TYR A 1 10.749 -14.191 16.873 1.00 22.43 C ATOM 11 CZ TYR A 1 10.263 -12.978 17.315 1.00 31.44 C ATOM 12 OH TYR A 1 11.022 -12.206 18.165 1.00 4.00 O ATOM 0 H1 TYR A 1 7.087 -18.342 15.054 1.00 30.34 H new ATOM 0 H2 TYR A 1 5.648 -17.650 14.479 1.00 30.34 H new ATOM 0 H3 TYR A 1 7.105 -17.394 13.645 1.00 30.34 H new ATOM 0 HA TYR A 1 7.368 -16.637 16.332 1.00 43.12 H new ATOM 0 HB2 TYR A 1 8.561 -15.984 14.038 1.00 65.50 H new ATOM 0 HB3 TYR A 1 7.333 -14.734 13.998 1.00 65.50 H new ATOM 0 HD1 TYR A 1 7.292 -12.965 15.743 1.00 54.34 H new ATOM 0 HD2 TYR A 1 10.370 -15.911 15.673 1.00 2.41 H new ATOM 0 HE1 TYR A 1 8.642 -11.586 17.259 1.00 50.50 H new ATOM 0 HE2 TYR A 1 11.721 -14.535 17.193 1.00 22.43 H new ATOM 0 HH TYR A 1 11.869 -12.662 18.353 1.00 4.00 H new ATOM 21 N ARG A 2 5.643 -14.770 16.739 1.00 11.41 N ATOM 22 CA ARG A 2 4.465 -14.005 17.136 1.00 61.24 C ATOM 23 C ARG A 2 4.126 -12.949 16.089 1.00 74.35 C ATOM 24 O ARG A 2 3.091 -13.029 15.426 1.00 10.31 O ATOM 25 CB ARG A 2 4.697 -13.338 18.492 1.00 2.12 C ATOM 26 CG ARG A 2 3.414 -13.002 19.233 1.00 54.22 C ATOM 27 CD ARG A 2 2.883 -11.634 18.835 1.00 52.41 C ATOM 28 NE ARG A 2 3.702 -10.551 19.373 1.00 15.02 N ATOM 29 CZ ARG A 2 3.664 -10.162 20.643 1.00 12.11 C ATOM 30 NH1 ARG A 2 2.852 -10.765 21.500 1.00 11.31 N ATOM 31 NH2 ARG A 2 4.440 -9.169 21.058 1.00 53.32 N ATOM 0 H ARG A 2 6.460 -14.623 17.331 1.00 11.41 H new ATOM 0 HA ARG A 2 3.625 -14.695 17.218 1.00 61.24 H new ATOM 0 HB2 ARG A 2 5.303 -13.998 19.113 1.00 2.12 H new ATOM 0 HB3 ARG A 2 5.271 -12.423 18.344 1.00 2.12 H new ATOM 0 HG2 ARG A 2 2.661 -13.761 19.022 1.00 54.22 H new ATOM 0 HG3 ARG A 2 3.597 -13.024 20.307 1.00 54.22 H new ATOM 0 HD2 ARG A 2 2.852 -11.559 17.748 1.00 52.41 H new ATOM 0 HD3 ARG A 2 1.859 -11.525 19.191 1.00 52.41 H new ATOM 0 HE ARG A 2 4.338 -10.067 18.739 1.00 15.02 H new ATOM 0 HH11 ARG A 2 2.255 -11.529 21.185 1.00 11.31 H new ATOM 0 HH12 ARG A 2 2.825 -10.465 22.474 1.00 11.31 H new ATOM 0 HH21 ARG A 2 5.067 -8.703 20.402 1.00 53.32 H new ATOM 0 HH22 ARG A 2 4.410 -8.871 22.033 1.00 53.32 H new ATOM 42 N GLN A 3 5.003 -11.961 15.945 1.00 60.50 N ATOM 43 CA GLN A 3 4.794 -10.888 14.979 1.00 33.23 C ATOM 44 C GLN A 3 5.379 -11.259 13.621 1.00 54.44 C ATOM 45 O GLN A 3 5.939 -12.342 13.449 1.00 52.24 O ATOM 46 CB GLN A 3 5.426 -9.590 15.484 1.00 73.44 C ATOM 47 CG GLN A 3 6.940 -9.657 15.606 1.00 33.11 C ATOM 48 CD GLN A 3 7.472 -8.798 16.735 1.00 12.30 C ATOM 49 OE1 GLN A 3 7.973 -7.696 16.510 1.00 52.44 O ATOM 50 NE2 GLN A 3 7.367 -9.298 17.961 1.00 63.22 N ATOM 0 H GLN A 3 5.865 -11.881 16.485 1.00 60.50 H new ATOM 0 HA GLN A 3 3.720 -10.739 14.863 1.00 33.23 H new ATOM 0 HB2 GLN A 3 5.160 -8.779 14.806 1.00 73.44 H new ATOM 0 HB3 GLN A 3 5.002 -9.344 16.458 1.00 73.44 H new ATOM 0 HG2 GLN A 3 7.242 -10.692 15.768 1.00 33.11 H new ATOM 0 HG3 GLN A 3 7.391 -9.336 14.667 1.00 33.11 H new ATOM 0 HE21 GLN A 3 6.945 -10.216 18.103 1.00 63.22 H new ATOM 0 HE22 GLN A 3 7.708 -8.764 18.760 1.00 63.22 H new ATOM 57 N SER A 4 5.245 -10.352 12.658 1.00 71.31 N ATOM 58 CA SER A 4 5.757 -10.585 11.312 1.00 42.22 C ATOM 59 C SER A 4 7.273 -10.415 11.271 1.00 54.34 C ATOM 60 O SER A 4 7.847 -9.669 12.063 1.00 52.53 O ATOM 61 CB SER A 4 5.098 -9.626 10.320 1.00 54.41 C ATOM 62 OG SER A 4 4.331 -8.643 10.994 1.00 40.30 O ATOM 0 H SER A 4 4.787 -9.450 12.785 1.00 71.31 H new ATOM 0 HA SER A 4 5.516 -11.610 11.030 1.00 42.22 H new ATOM 0 HB2 SER A 4 5.864 -9.142 9.714 1.00 54.41 H new ATOM 0 HB3 SER A 4 4.459 -10.186 9.638 1.00 54.41 H new ATOM 0 HG SER A 4 3.921 -8.041 10.338 1.00 40.30 H new ATOM 67 N MET A 5 7.914 -11.113 10.340 1.00 60.21 N ATOM 68 CA MET A 5 9.363 -11.040 10.193 1.00 64.34 C ATOM 69 C MET A 5 9.773 -11.225 8.735 1.00 74.11 C ATOM 70 O MET A 5 9.102 -11.925 7.977 1.00 13.11 O ATOM 71 CB MET A 5 10.040 -12.100 11.064 1.00 41.44 C ATOM 72 CG MET A 5 9.955 -11.809 12.553 1.00 12.00 C ATOM 73 SD MET A 5 10.930 -10.372 13.036 1.00 44.40 S ATOM 74 CE MET A 5 12.303 -11.160 13.874 1.00 61.42 C ATOM 0 H MET A 5 7.453 -11.735 9.676 1.00 60.21 H new ATOM 0 HA MET A 5 9.686 -10.051 10.520 1.00 64.34 H new ATOM 0 HB2 MET A 5 9.582 -13.069 10.865 1.00 41.44 H new ATOM 0 HB3 MET A 5 11.089 -12.179 10.777 1.00 41.44 H new ATOM 0 HG2 MET A 5 8.913 -11.646 12.828 1.00 12.00 H new ATOM 0 HG3 MET A 5 10.299 -12.681 13.110 1.00 12.00 H new ATOM 0 HE1 MET A 5 12.996 -10.399 14.232 1.00 61.42 H new ATOM 0 HE2 MET A 5 11.930 -11.738 14.720 1.00 61.42 H new ATOM 0 HE3 MET A 5 12.820 -11.824 13.181 1.00 61.42 H new ATOM 82 N ASN A 6 10.877 -10.593 8.349 1.00 14.24 N ATOM 83 CA ASN A 6 11.374 -10.689 6.983 1.00 53.35 C ATOM 84 C ASN A 6 12.890 -10.857 6.966 1.00 74.54 C ATOM 85 O ASN A 6 13.620 -10.054 7.542 1.00 25.33 O ATOM 86 CB ASN A 6 10.979 -9.443 6.186 1.00 62.42 C ATOM 87 CG ASN A 6 9.565 -9.525 5.647 1.00 74.42 C ATOM 88 OD1 ASN A 6 8.761 -8.613 5.841 1.00 71.21 O ATOM 89 ND2 ASN A 6 9.254 -10.622 4.966 1.00 71.34 N ATOM 0 H ASN A 6 11.444 -10.009 8.964 1.00 14.24 H new ATOM 0 HA ASN A 6 10.924 -11.567 6.520 1.00 53.35 H new ATOM 0 HB2 ASN A 6 11.071 -8.563 6.823 1.00 62.42 H new ATOM 0 HB3 ASN A 6 11.674 -9.310 5.357 1.00 62.42 H new ATOM 0 HD21 ASN A 6 8.317 -10.734 4.579 1.00 71.34 H new ATOM 0 HD22 ASN A 6 9.952 -11.353 4.830 1.00 71.34 H new ATOM 95 N ASN A 7 13.355 -11.909 6.298 1.00 71.11 N ATOM 96 CA ASN A 7 14.784 -12.184 6.205 1.00 65.44 C ATOM 97 C ASN A 7 15.267 -12.076 4.762 1.00 11.01 C ATOM 98 O ASN A 7 16.442 -11.810 4.506 1.00 12.44 O ATOM 99 CB ASN A 7 15.093 -13.578 6.755 1.00 72.24 C ATOM 100 CG ASN A 7 14.983 -13.641 8.266 1.00 2.24 C ATOM 101 OD1 ASN A 7 15.475 -12.761 8.973 1.00 41.24 O ATOM 102 ND2 ASN A 7 14.335 -14.686 8.769 1.00 62.24 N ATOM 0 H ASN A 7 12.763 -12.584 5.814 1.00 71.11 H new ATOM 0 HA ASN A 7 15.311 -11.440 6.802 1.00 65.44 H new ATOM 0 HB2 ASN A 7 14.407 -14.300 6.313 1.00 72.24 H new ATOM 0 HB3 ASN A 7 16.099 -13.869 6.454 1.00 72.24 H new ATOM 0 HD21 ASN A 7 14.229 -14.783 9.779 1.00 62.24 H new ATOM 0 HD22 ASN A 7 13.943 -15.392 8.145 1.00 62.24 H new ATOM 108 N PHE A 8 14.352 -12.285 3.821 1.00 3.20 N ATOM 109 CA PHE A 8 14.683 -12.211 2.403 1.00 71.12 C ATOM 110 C PHE A 8 13.976 -11.033 1.739 1.00 13.11 C ATOM 111 O PHE A 8 13.298 -10.250 2.403 1.00 10.10 O ATOM 112 CB PHE A 8 14.298 -13.514 1.699 1.00 3.15 C ATOM 113 CG PHE A 8 12.956 -14.045 2.114 1.00 30.35 C ATOM 114 CD1 PHE A 8 11.806 -13.307 1.894 1.00 15.34 C ATOM 115 CD2 PHE A 8 12.847 -15.284 2.725 1.00 15.23 C ATOM 116 CE1 PHE A 8 10.568 -13.793 2.274 1.00 3.31 C ATOM 117 CE2 PHE A 8 11.613 -15.776 3.108 1.00 55.41 C ATOM 118 CZ PHE A 8 10.472 -15.029 2.883 1.00 23.42 C ATOM 0 H PHE A 8 13.376 -12.507 4.015 1.00 3.20 H new ATOM 0 HA PHE A 8 15.759 -12.062 2.315 1.00 71.12 H new ATOM 0 HB2 PHE A 8 14.297 -13.349 0.622 1.00 3.15 H new ATOM 0 HB3 PHE A 8 15.058 -14.268 1.906 1.00 3.15 H new ATOM 0 HD1 PHE A 8 11.876 -12.339 1.420 1.00 15.34 H new ATOM 0 HD2 PHE A 8 13.735 -15.872 2.904 1.00 15.23 H new ATOM 0 HE1 PHE A 8 9.678 -13.207 2.095 1.00 3.31 H new ATOM 0 HE2 PHE A 8 11.541 -16.743 3.583 1.00 55.41 H new ATOM 0 HZ PHE A 8 9.507 -15.411 3.183 1.00 23.42 H new ATOM 127 N GLN A 9 14.139 -10.916 0.425 1.00 21.32 N ATOM 128 CA GLN A 9 13.517 -9.833 -0.328 1.00 70.10 C ATOM 129 C GLN A 9 12.001 -9.991 -0.355 1.00 3.23 C ATOM 130 O GLN A 9 11.264 -9.056 -0.041 1.00 75.44 O ATOM 131 CB GLN A 9 14.064 -9.798 -1.756 1.00 12.32 C ATOM 132 CG GLN A 9 15.255 -8.870 -1.929 1.00 65.01 C ATOM 133 CD GLN A 9 16.582 -9.591 -1.796 1.00 74.22 C ATOM 134 OE1 GLN A 9 16.815 -10.314 -0.827 1.00 11.10 O ATOM 135 NE2 GLN A 9 17.460 -9.400 -2.774 1.00 74.50 N ATOM 0 H GLN A 9 14.696 -11.557 -0.140 1.00 21.32 H new ATOM 0 HA GLN A 9 13.757 -8.893 0.169 1.00 70.10 H new ATOM 0 HB2 GLN A 9 14.354 -10.807 -2.050 1.00 12.32 H new ATOM 0 HB3 GLN A 9 13.269 -9.485 -2.433 1.00 12.32 H new ATOM 0 HG2 GLN A 9 15.201 -8.395 -2.908 1.00 65.01 H new ATOM 0 HG3 GLN A 9 15.202 -8.075 -1.185 1.00 65.01 H new ATOM 0 HE21 GLN A 9 17.225 -8.792 -3.559 1.00 74.50 H new ATOM 0 HE22 GLN A 9 18.369 -9.861 -2.740 1.00 74.50 H new ATOM 142 N GLY A 10 11.540 -11.179 -0.733 1.00 11.22 N ATOM 143 CA GLY A 10 10.114 -11.436 -0.795 1.00 34.33 C ATOM 144 C GLY A 10 9.776 -12.627 -1.670 1.00 43.11 C ATOM 145 O GLY A 10 9.294 -12.465 -2.792 1.00 71.03 O ATOM 0 H GLY A 10 12.129 -11.968 -0.998 1.00 11.22 H new ATOM 0 HA2 GLY A 10 9.735 -11.610 0.212 1.00 34.33 H new ATOM 0 HA3 GLY A 10 9.605 -10.552 -1.178 1.00 34.33 H new ATOM 149 N LEU A 11 10.031 -13.826 -1.159 1.00 61.13 N ATOM 150 CA LEU A 11 9.753 -15.050 -1.903 1.00 51.21 C ATOM 151 C LEU A 11 8.586 -15.811 -1.283 1.00 71.11 C ATOM 152 O LEU A 11 7.637 -16.182 -1.975 1.00 13.23 O ATOM 153 CB LEU A 11 10.996 -15.941 -1.940 1.00 60.41 C ATOM 154 CG LEU A 11 11.872 -15.923 -0.687 1.00 43.34 C ATOM 155 CD1 LEU A 11 12.280 -17.336 -0.301 1.00 60.11 C ATOM 156 CD2 LEU A 11 13.101 -15.054 -0.910 1.00 5.25 C ATOM 0 H LEU A 11 10.430 -13.977 -0.232 1.00 61.13 H new ATOM 0 HA LEU A 11 9.482 -14.773 -2.922 1.00 51.21 H new ATOM 0 HB2 LEU A 11 10.677 -16.967 -2.122 1.00 60.41 H new ATOM 0 HB3 LEU A 11 11.608 -15.642 -2.791 1.00 60.41 H new ATOM 0 HG LEU A 11 11.293 -15.497 0.133 1.00 43.34 H new ATOM 0 HD11 LEU A 11 12.903 -17.303 0.593 1.00 60.11 H new ATOM 0 HD12 LEU A 11 11.388 -17.930 -0.100 1.00 60.11 H new ATOM 0 HD13 LEU A 11 12.841 -17.789 -1.118 1.00 60.11 H new ATOM 0 HD21 LEU A 11 13.714 -15.052 -0.008 1.00 5.25 H new ATOM 0 HD22 LEU A 11 13.682 -15.452 -1.742 1.00 5.25 H new ATOM 0 HD23 LEU A 11 12.789 -14.035 -1.139 1.00 5.25 H new ATOM 167 N ARG A 12 8.661 -16.038 0.024 1.00 24.41 N ATOM 168 CA ARG A 12 7.611 -16.753 0.737 1.00 20.35 C ATOM 169 C ARG A 12 6.639 -15.778 1.396 1.00 42.24 C ATOM 170 O ARG A 12 5.802 -16.173 2.207 1.00 35.32 O ATOM 171 CB ARG A 12 8.219 -17.675 1.796 1.00 63.42 C ATOM 172 CG ARG A 12 9.409 -18.478 1.293 1.00 55.42 C ATOM 173 CD ARG A 12 9.555 -19.789 2.047 1.00 34.42 C ATOM 174 NE ARG A 12 8.835 -20.880 1.395 1.00 0.44 N ATOM 175 CZ ARG A 12 8.695 -22.090 1.925 1.00 2.31 C ATOM 176 NH1 ARG A 12 9.224 -22.362 3.110 1.00 14.35 N ATOM 177 NH2 ARG A 12 8.025 -23.029 1.270 1.00 3.15 N ATOM 0 H ARG A 12 9.439 -15.737 0.611 1.00 24.41 H new ATOM 0 HA ARG A 12 7.062 -17.355 0.013 1.00 20.35 H new ATOM 0 HB2 ARG A 12 8.531 -17.076 2.651 1.00 63.42 H new ATOM 0 HB3 ARG A 12 7.451 -18.362 2.151 1.00 63.42 H new ATOM 0 HG2 ARG A 12 9.289 -18.681 0.229 1.00 55.42 H new ATOM 0 HG3 ARG A 12 10.320 -17.890 1.405 1.00 55.42 H new ATOM 0 HD2 ARG A 12 10.611 -20.047 2.124 1.00 34.42 H new ATOM 0 HD3 ARG A 12 9.182 -19.666 3.064 1.00 34.42 H new ATOM 0 HE ARG A 12 8.416 -20.703 0.482 1.00 0.44 H new ATOM 0 HH11 ARG A 12 9.739 -21.642 3.616 1.00 14.35 H new ATOM 0 HH12 ARG A 12 9.116 -23.292 3.516 1.00 14.35 H new ATOM 0 HH21 ARG A 12 7.617 -22.822 0.358 1.00 3.15 H new ATOM 0 HH22 ARG A 12 7.918 -23.958 1.678 1.00 3.15 H new ATOM 188 N SER A 13 6.757 -14.503 1.041 1.00 72.25 N ATOM 189 CA SER A 13 5.893 -13.470 1.600 1.00 71.34 C ATOM 190 C SER A 13 4.507 -13.517 0.961 1.00 45.05 C ATOM 191 O SER A 13 4.108 -12.596 0.248 1.00 5.53 O ATOM 192 CB SER A 13 6.515 -12.087 1.394 1.00 34.30 C ATOM 193 OG SER A 13 7.287 -11.703 2.519 1.00 72.55 O ATOM 0 H SER A 13 7.443 -14.160 0.368 1.00 72.25 H new ATOM 0 HA SER A 13 5.789 -13.658 2.669 1.00 71.34 H new ATOM 0 HB2 SER A 13 7.144 -12.096 0.504 1.00 34.30 H new ATOM 0 HB3 SER A 13 5.728 -11.353 1.221 1.00 34.30 H new ATOM 0 HG SER A 13 7.675 -10.817 2.362 1.00 72.55 H new ATOM 198 N PHE A 14 3.780 -14.598 1.222 1.00 12.52 N ATOM 199 CA PHE A 14 2.439 -14.766 0.672 1.00 34.44 C ATOM 200 C PHE A 14 1.839 -16.102 1.103 1.00 71.02 C ATOM 201 O PHE A 14 2.549 -17.097 1.244 1.00 74.24 O ATOM 202 CB PHE A 14 2.476 -14.680 -0.854 1.00 52.21 C ATOM 203 CG PHE A 14 1.216 -15.165 -1.513 1.00 63.33 C ATOM 204 CD1 PHE A 14 0.910 -16.516 -1.542 1.00 44.03 C ATOM 205 CD2 PHE A 14 0.338 -14.270 -2.104 1.00 1.24 C ATOM 206 CE1 PHE A 14 -0.249 -16.966 -2.147 1.00 64.12 C ATOM 207 CE2 PHE A 14 -0.822 -14.714 -2.710 1.00 4.12 C ATOM 208 CZ PHE A 14 -1.115 -16.064 -2.733 1.00 20.24 C ATOM 0 H PHE A 14 4.096 -15.370 1.810 1.00 12.52 H new ATOM 0 HA PHE A 14 1.811 -13.963 1.059 1.00 34.44 H new ATOM 0 HB2 PHE A 14 2.655 -13.646 -1.147 1.00 52.21 H new ATOM 0 HB3 PHE A 14 3.318 -15.266 -1.223 1.00 52.21 H new ATOM 0 HD1 PHE A 14 1.585 -17.226 -1.087 1.00 44.03 H new ATOM 0 HD2 PHE A 14 0.563 -13.214 -2.091 1.00 1.24 H new ATOM 0 HE1 PHE A 14 -0.477 -18.022 -2.161 1.00 64.12 H new ATOM 0 HE2 PHE A 14 -1.499 -14.006 -3.165 1.00 4.12 H new ATOM 0 HZ PHE A 14 -2.020 -16.413 -3.208 1.00 20.24 H new ATOM 217 N GLY A 15 0.527 -16.115 1.311 1.00 53.31 N ATOM 218 CA GLY A 15 -0.147 -17.332 1.724 1.00 34.04 C ATOM 219 C GLY A 15 -1.653 -17.242 1.572 1.00 20.32 C ATOM 220 O GLY A 15 -2.396 -17.977 2.224 1.00 62.21 O ATOM 0 H GLY A 15 -0.082 -15.304 1.201 1.00 53.31 H new ATOM 0 HA2 GLY A 15 0.225 -18.168 1.132 1.00 34.04 H new ATOM 0 HA3 GLY A 15 0.098 -17.544 2.765 1.00 34.04 H new ATOM 224 N CYS A 16 -2.106 -16.336 0.712 1.00 34.43 N ATOM 225 CA CYS A 16 -3.533 -16.150 0.478 1.00 45.44 C ATOM 226 C CYS A 16 -3.787 -15.610 -0.927 1.00 15.43 C ATOM 227 O CYS A 16 -3.488 -14.454 -1.222 1.00 1.50 O ATOM 228 CB CYS A 16 -4.121 -15.194 1.518 1.00 62.31 C ATOM 229 SG CYS A 16 -3.078 -13.742 1.868 1.00 71.44 S ATOM 0 H CYS A 16 -1.505 -15.719 0.165 1.00 34.43 H new ATOM 0 HA CYS A 16 -4.021 -17.120 0.569 1.00 45.44 H new ATOM 0 HB2 CYS A 16 -5.096 -14.852 1.171 1.00 62.31 H new ATOM 0 HB3 CYS A 16 -4.287 -15.741 2.446 1.00 62.31 H new ATOM 233 N ARG A 17 -4.342 -16.457 -1.788 1.00 1.31 N ATOM 234 CA ARG A 17 -4.636 -16.066 -3.161 1.00 0.41 C ATOM 235 C ARG A 17 -5.848 -15.138 -3.215 1.00 64.41 C ATOM 236 O ARG A 17 -5.959 -14.298 -4.108 1.00 12.44 O ATOM 237 CB ARG A 17 -4.891 -17.304 -4.024 1.00 24.02 C ATOM 238 CG ARG A 17 -4.779 -17.040 -5.516 1.00 5.24 C ATOM 239 CD ARG A 17 -3.390 -16.549 -5.892 1.00 43.02 C ATOM 240 NE ARG A 17 -2.849 -17.265 -7.044 1.00 23.12 N ATOM 241 CZ ARG A 17 -3.236 -17.044 -8.296 1.00 3.33 C ATOM 242 NH1 ARG A 17 -4.160 -16.129 -8.555 1.00 32.12 N ATOM 243 NH2 ARG A 17 -2.696 -17.736 -9.291 1.00 0.04 N ATOM 0 H ARG A 17 -4.597 -17.418 -1.559 1.00 1.31 H new ATOM 0 HA ARG A 17 -3.771 -15.530 -3.552 1.00 0.41 H new ATOM 0 HB2 ARG A 17 -4.180 -18.082 -3.747 1.00 24.02 H new ATOM 0 HB3 ARG A 17 -5.887 -17.690 -3.806 1.00 24.02 H new ATOM 0 HG2 ARG A 17 -5.004 -17.954 -6.066 1.00 5.24 H new ATOM 0 HG3 ARG A 17 -5.521 -16.298 -5.812 1.00 5.24 H new ATOM 0 HD2 ARG A 17 -3.430 -15.483 -6.114 1.00 43.02 H new ATOM 0 HD3 ARG A 17 -2.720 -16.672 -5.041 1.00 43.02 H new ATOM 0 HE ARG A 17 -2.135 -17.974 -6.879 1.00 23.12 H new ATOM 0 HH11 ARG A 17 -4.575 -15.593 -7.793 1.00 32.12 H new ATOM 0 HH12 ARG A 17 -4.456 -15.961 -9.517 1.00 32.12 H new ATOM 0 HH21 ARG A 17 -1.983 -18.439 -9.095 1.00 0.04 H new ATOM 0 HH22 ARG A 17 -2.994 -17.565 -10.251 1.00 0.04 H new ATOM 254 N PHE A 18 -6.751 -15.297 -2.254 1.00 24.03 N ATOM 255 CA PHE A 18 -7.954 -14.476 -2.192 1.00 72.13 C ATOM 256 C PHE A 18 -8.625 -14.596 -0.826 1.00 53.22 C ATOM 257 O PHE A 18 -9.216 -15.624 -0.501 1.00 73.52 O ATOM 258 CB PHE A 18 -8.935 -14.886 -3.292 1.00 63.23 C ATOM 259 CG PHE A 18 -8.796 -14.078 -4.551 1.00 52.51 C ATOM 260 CD1 PHE A 18 -9.146 -12.738 -4.570 1.00 3.33 C ATOM 261 CD2 PHE A 18 -8.316 -14.658 -5.714 1.00 74.40 C ATOM 262 CE1 PHE A 18 -9.020 -11.991 -5.727 1.00 14.43 C ATOM 263 CE2 PHE A 18 -8.189 -13.917 -6.874 1.00 4.31 C ATOM 264 CZ PHE A 18 -8.541 -12.582 -6.880 1.00 5.54 C ATOM 0 H PHE A 18 -6.673 -15.987 -1.507 1.00 24.03 H new ATOM 0 HA PHE A 18 -7.662 -13.437 -2.344 1.00 72.13 H new ATOM 0 HB2 PHE A 18 -8.785 -15.940 -3.528 1.00 63.23 H new ATOM 0 HB3 PHE A 18 -9.953 -14.785 -2.916 1.00 63.23 H new ATOM 0 HD1 PHE A 18 -9.521 -12.271 -3.671 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -8.038 -15.702 -5.714 1.00 74.40 H new ATOM 0 HE1 PHE A 18 -9.296 -10.947 -5.729 1.00 14.43 H new ATOM 0 HE2 PHE A 18 -7.815 -14.382 -7.774 1.00 4.31 H new ATOM 0 HZ PHE A 18 -8.442 -12.001 -7.785 1.00 5.54 H new ATOM 273 N GLY A 19 -8.529 -13.534 -0.031 1.00 22.31 N ATOM 274 CA GLY A 19 -9.130 -13.541 1.290 1.00 45.20 C ATOM 275 C GLY A 19 -8.390 -12.649 2.267 1.00 22.12 C ATOM 276 O GLY A 19 -7.422 -13.075 2.899 1.00 22.22 O ATOM 0 H GLY A 19 -8.046 -12.670 -0.278 1.00 22.31 H new ATOM 0 HA2 GLY A 19 -10.167 -13.213 1.216 1.00 45.20 H new ATOM 0 HA3 GLY A 19 -9.145 -14.561 1.674 1.00 45.20 H new ATOM 280 N THR A 20 -8.843 -11.405 2.393 1.00 72.42 N ATOM 281 CA THR A 20 -8.217 -10.451 3.297 1.00 4.25 C ATOM 282 C THR A 20 -6.789 -10.137 2.864 1.00 71.41 C ATOM 283 O THR A 20 -6.023 -9.524 3.608 1.00 31.33 O ATOM 284 CB THR A 20 -8.198 -10.977 4.745 1.00 23.10 C ATOM 285 OG1 THR A 20 -6.975 -11.679 4.995 1.00 64.04 O ATOM 286 CG2 THR A 20 -9.379 -11.901 5.000 1.00 13.51 C ATOM 0 H THR A 20 -9.643 -11.036 1.879 1.00 72.42 H new ATOM 0 HA THR A 20 -8.814 -9.540 3.257 1.00 4.25 H new ATOM 0 HB THR A 20 -8.272 -10.124 5.419 1.00 23.10 H new ATOM 0 HG1 THR A 20 -6.938 -12.481 4.434 1.00 64.04 H new ATOM 0 HG21 THR A 20 -9.345 -12.260 6.029 1.00 13.51 H new ATOM 0 HG22 THR A 20 -10.309 -11.356 4.837 1.00 13.51 H new ATOM 0 HG23 THR A 20 -9.331 -12.750 4.318 1.00 13.51 H new ATOM 294 N CYS A 21 -6.437 -10.560 1.655 1.00 62.53 N ATOM 295 CA CYS A 21 -5.101 -10.326 1.121 1.00 42.25 C ATOM 296 C CYS A 21 -4.945 -10.964 -0.257 1.00 13.34 C ATOM 297 O CYS A 21 -4.875 -12.187 -0.383 1.00 53.25 O ATOM 298 CB CYS A 21 -4.042 -10.882 2.075 1.00 54.32 C ATOM 299 SG CYS A 21 -4.419 -12.544 2.716 1.00 33.43 S ATOM 0 H CYS A 21 -7.059 -11.067 1.026 1.00 62.53 H new ATOM 0 HA CYS A 21 -4.961 -9.250 1.021 1.00 42.25 H new ATOM 0 HB2 CYS A 21 -3.083 -10.912 1.558 1.00 54.32 H new ATOM 0 HB3 CYS A 21 -3.930 -10.197 2.915 1.00 54.32 H new ATOM 303 N THR A 22 -4.891 -10.127 -1.288 1.00 11.53 N ATOM 304 CA THR A 22 -4.745 -10.608 -2.656 1.00 44.31 C ATOM 305 C THR A 22 -4.180 -9.521 -3.564 1.00 11.45 C ATOM 306 O THR A 22 -3.952 -8.391 -3.129 1.00 31.21 O ATOM 307 CB THR A 22 -6.091 -11.091 -3.228 1.00 62.35 C ATOM 308 OG1 THR A 22 -5.881 -11.752 -4.482 1.00 4.34 O ATOM 309 CG2 THR A 22 -7.049 -9.925 -3.418 1.00 44.20 C ATOM 0 H THR A 22 -4.946 -9.112 -1.201 1.00 11.53 H new ATOM 0 HA THR A 22 -4.050 -11.447 -2.624 1.00 44.31 H new ATOM 0 HB THR A 22 -6.532 -11.790 -2.518 1.00 62.35 H new ATOM 0 HG1 THR A 22 -6.285 -12.644 -4.453 1.00 4.34 H new ATOM 0 HG21 THR A 22 -7.992 -10.291 -3.823 1.00 44.20 H new ATOM 0 HG22 THR A 22 -7.229 -9.442 -2.458 1.00 44.20 H new ATOM 0 HG23 THR A 22 -6.613 -9.205 -4.110 1.00 44.20 H new ATOM 317 N VAL A 23 -3.958 -9.867 -4.828 1.00 21.05 N ATOM 318 CA VAL A 23 -3.422 -8.920 -5.797 1.00 74.13 C ATOM 319 C VAL A 23 -4.215 -7.617 -5.789 1.00 30.31 C ATOM 320 O VAL A 23 -3.666 -6.545 -6.041 1.00 33.31 O ATOM 321 CB VAL A 23 -3.435 -9.507 -7.221 1.00 74.35 C ATOM 322 CG1 VAL A 23 -2.677 -10.825 -7.262 1.00 40.03 C ATOM 323 CG2 VAL A 23 -4.864 -9.690 -7.709 1.00 42.42 C ATOM 0 H VAL A 23 -4.141 -10.797 -5.205 1.00 21.05 H new ATOM 0 HA VAL A 23 -2.392 -8.717 -5.505 1.00 74.13 H new ATOM 0 HB VAL A 23 -2.934 -8.806 -7.889 1.00 74.35 H new ATOM 0 HG11 VAL A 23 -2.697 -11.225 -8.276 1.00 40.03 H new ATOM 0 HG12 VAL A 23 -1.644 -10.660 -6.957 1.00 40.03 H new ATOM 0 HG13 VAL A 23 -3.147 -11.536 -6.582 1.00 40.03 H new ATOM 0 HG21 VAL A 23 -4.854 -10.106 -8.717 1.00 42.42 H new ATOM 0 HG22 VAL A 23 -5.392 -10.370 -7.041 1.00 42.42 H new ATOM 0 HG23 VAL A 23 -5.371 -8.725 -7.719 1.00 42.42 H new ATOM 333 N GLN A 24 -5.507 -7.720 -5.499 1.00 30.22 N ATOM 334 CA GLN A 24 -6.376 -6.549 -5.457 1.00 70.23 C ATOM 335 C GLN A 24 -6.049 -5.670 -4.254 1.00 74.12 C ATOM 336 O GLN A 24 -5.618 -4.527 -4.405 1.00 74.25 O ATOM 337 CB GLN A 24 -7.843 -6.978 -5.409 1.00 4.25 C ATOM 338 CG GLN A 24 -8.602 -6.702 -6.697 1.00 23.12 C ATOM 339 CD GLN A 24 -9.492 -7.857 -7.108 1.00 31.14 C ATOM 340 OE1 GLN A 24 -10.691 -7.683 -7.331 1.00 10.23 O ATOM 341 NE2 GLN A 24 -8.911 -9.047 -7.210 1.00 43.01 N ATOM 0 H GLN A 24 -5.976 -8.601 -5.290 1.00 30.22 H new ATOM 0 HA GLN A 24 -6.205 -5.968 -6.363 1.00 70.23 H new ATOM 0 HB2 GLN A 24 -7.894 -8.044 -5.189 1.00 4.25 H new ATOM 0 HB3 GLN A 24 -8.338 -6.459 -4.588 1.00 4.25 H new ATOM 0 HG2 GLN A 24 -9.210 -5.806 -6.571 1.00 23.12 H new ATOM 0 HG3 GLN A 24 -7.891 -6.494 -7.496 1.00 23.12 H new ATOM 0 HE21 GLN A 24 -7.915 -9.146 -7.016 1.00 43.01 H new ATOM 0 HE22 GLN A 24 -9.461 -9.862 -7.482 1.00 43.01 H new ATOM 348 N LYS A 25 -6.258 -6.212 -3.059 1.00 22.33 N ATOM 349 CA LYS A 25 -5.985 -5.479 -1.828 1.00 73.34 C ATOM 350 C LYS A 25 -4.557 -4.943 -1.820 1.00 22.34 C ATOM 351 O LYS A 25 -4.269 -3.924 -1.192 1.00 3.45 O ATOM 352 CB LYS A 25 -6.210 -6.381 -0.612 1.00 54.24 C ATOM 353 CG LYS A 25 -7.658 -6.437 -0.158 1.00 14.44 C ATOM 354 CD LYS A 25 -8.572 -6.938 -1.262 1.00 72.24 C ATOM 355 CE LYS A 25 -9.928 -7.360 -0.717 1.00 60.53 C ATOM 356 NZ LYS A 25 -10.795 -6.187 -0.419 1.00 24.21 N1+ ATOM 0 H LYS A 25 -6.616 -7.157 -2.917 1.00 22.33 H new ATOM 0 HA LYS A 25 -6.672 -4.634 -1.777 1.00 73.34 H new ATOM 0 HB2 LYS A 25 -5.873 -7.390 -0.851 1.00 54.24 H new ATOM 0 HB3 LYS A 25 -5.592 -6.026 0.213 1.00 54.24 H new ATOM 0 HG2 LYS A 25 -7.743 -7.091 0.710 1.00 14.44 H new ATOM 0 HG3 LYS A 25 -7.979 -5.445 0.158 1.00 14.44 H new ATOM 0 HD2 LYS A 25 -8.707 -6.154 -2.008 1.00 72.24 H new ATOM 0 HD3 LYS A 25 -8.104 -7.782 -1.768 1.00 72.24 H new ATOM 0 HE2 LYS A 25 -10.426 -8.005 -1.441 1.00 60.53 H new ATOM 0 HE3 LYS A 25 -9.788 -7.948 0.190 1.00 60.53 H new ATOM 0 HZ1 LYS A 25 -11.710 -6.516 -0.050 1.00 24.21 H new ATOM 0 HZ2 LYS A 25 -10.332 -5.584 0.291 1.00 24.21 H new ATOM 0 HZ3 LYS A 25 -10.950 -5.640 -1.290 1.00 24.21 H new ATOM 366 N LEU A 26 -3.665 -5.637 -2.520 1.00 11.51 N ATOM 367 CA LEU A 26 -2.266 -5.229 -2.594 1.00 13.43 C ATOM 368 C LEU A 26 -2.070 -4.145 -3.649 1.00 31.13 C ATOM 369 O LEU A 26 -1.332 -3.184 -3.435 1.00 11.03 O ATOM 370 CB LEU A 26 -1.380 -6.434 -2.913 1.00 31.22 C ATOM 371 CG LEU A 26 0.095 -6.132 -3.180 1.00 54.31 C ATOM 372 CD1 LEU A 26 0.799 -5.730 -1.893 1.00 34.12 C ATOM 373 CD2 LEU A 26 0.780 -7.334 -3.812 1.00 42.03 C ATOM 0 H LEU A 26 -3.886 -6.484 -3.044 1.00 11.51 H new ATOM 0 HA LEU A 26 -1.980 -4.822 -1.624 1.00 13.43 H new ATOM 0 HB2 LEU A 26 -1.442 -7.135 -2.081 1.00 31.22 H new ATOM 0 HB3 LEU A 26 -1.790 -6.940 -3.787 1.00 31.22 H new ATOM 0 HG LEU A 26 0.154 -5.297 -3.878 1.00 54.31 H new ATOM 0 HD11 LEU A 26 1.848 -5.519 -2.103 1.00 34.12 H new ATOM 0 HD12 LEU A 26 0.325 -4.839 -1.482 1.00 34.12 H new ATOM 0 HD13 LEU A 26 0.730 -6.544 -1.171 1.00 34.12 H new ATOM 0 HD21 LEU A 26 1.829 -7.101 -3.995 1.00 42.03 H new ATOM 0 HD22 LEU A 26 0.710 -8.188 -3.138 1.00 42.03 H new ATOM 0 HD23 LEU A 26 0.292 -7.576 -4.756 1.00 42.03 H new ATOM 384 N ALA A 27 -2.736 -4.307 -4.787 1.00 33.54 N ATOM 385 CA ALA A 27 -2.638 -3.341 -5.874 1.00 24.53 C ATOM 386 C ALA A 27 -3.186 -1.982 -5.452 1.00 1.05 C ATOM 387 O ALA A 27 -2.936 -0.970 -6.107 1.00 53.34 O ATOM 388 CB ALA A 27 -3.377 -3.851 -7.102 1.00 40.53 C ATOM 0 H ALA A 27 -3.350 -5.099 -4.980 1.00 33.54 H new ATOM 0 HA ALA A 27 -1.584 -3.218 -6.123 1.00 24.53 H new ATOM 0 HB1 ALA A 27 -3.295 -3.119 -7.906 1.00 40.53 H new ATOM 0 HB2 ALA A 27 -2.938 -4.795 -7.425 1.00 40.53 H new ATOM 0 HB3 ALA A 27 -4.428 -4.005 -6.857 1.00 40.53 H new ATOM 394 N HIS A 28 -3.933 -1.966 -4.352 1.00 31.12 N ATOM 395 CA HIS A 28 -4.517 -0.730 -3.842 1.00 24.22 C ATOM 396 C HIS A 28 -3.438 0.322 -3.604 1.00 52.35 C ATOM 397 O HIS A 28 -3.710 1.522 -3.640 1.00 73.11 O ATOM 398 CB HIS A 28 -5.279 -0.999 -2.544 1.00 20.40 C ATOM 399 CG HIS A 28 -6.762 -1.090 -2.728 1.00 53.22 C ATOM 400 ND1 HIS A 28 -7.633 -0.103 -2.319 1.00 53.42 N ATOM 401 CD2 HIS A 28 -7.527 -2.059 -3.283 1.00 13.34 C ATOM 402 CE1 HIS A 28 -8.871 -0.461 -2.613 1.00 4.23 C ATOM 403 NE2 HIS A 28 -8.834 -1.644 -3.198 1.00 71.43 N ATOM 0 H HIS A 28 -4.148 -2.794 -3.797 1.00 31.12 H new ATOM 0 HA HIS A 28 -5.212 -0.349 -4.590 1.00 24.22 H new ATOM 0 HB2 HIS A 28 -4.918 -1.930 -2.107 1.00 20.40 H new ATOM 0 HB3 HIS A 28 -5.058 -0.205 -1.831 1.00 20.40 H new ATOM 0 HD2 HIS A 28 -7.176 -2.986 -3.713 1.00 13.34 H new ATOM 0 HE1 HIS A 28 -9.761 0.116 -2.409 1.00 4.23 H new ATOM 0 HE2 HIS A 28 -9.644 -2.165 -3.533 1.00 71.43 H new ATOM 410 N GLN A 29 -2.215 -0.136 -3.361 1.00 60.41 N ATOM 411 CA GLN A 29 -1.096 0.766 -3.116 1.00 1.10 C ATOM 412 C GLN A 29 -0.236 0.920 -4.366 1.00 31.23 C ATOM 413 O GLN A 29 0.517 1.885 -4.498 1.00 1.22 O ATOM 414 CB GLN A 29 -0.242 0.251 -1.956 1.00 51.31 C ATOM 415 CG GLN A 29 0.305 -1.150 -2.178 1.00 42.31 C ATOM 416 CD GLN A 29 1.633 -1.374 -1.482 1.00 32.52 C ATOM 417 OE1 GLN A 29 2.693 -1.314 -2.105 1.00 75.54 O ATOM 418 NE2 GLN A 29 1.582 -1.637 -0.181 1.00 32.31 N ATOM 0 H GLN A 29 -1.973 -1.126 -3.328 1.00 60.41 H new ATOM 0 HA GLN A 29 -1.502 1.743 -2.854 1.00 1.10 H new ATOM 0 HB2 GLN A 29 0.591 0.936 -1.797 1.00 51.31 H new ATOM 0 HB3 GLN A 29 -0.840 0.258 -1.045 1.00 51.31 H new ATOM 0 HG2 GLN A 29 -0.419 -1.880 -1.816 1.00 42.31 H new ATOM 0 HG3 GLN A 29 0.425 -1.324 -3.247 1.00 42.31 H new ATOM 0 HE21 GLN A 29 0.681 -1.677 0.296 1.00 32.31 H new ATOM 0 HE22 GLN A 29 2.443 -1.799 0.341 1.00 32.31 H new ATOM 425 N ILE A 30 -0.353 -0.037 -5.280 1.00 15.33 N ATOM 426 CA ILE A 30 0.411 -0.006 -6.520 1.00 63.31 C ATOM 427 C ILE A 30 0.203 1.309 -7.263 1.00 71.44 C ATOM 428 O ILE A 30 1.115 1.815 -7.916 1.00 41.34 O ATOM 429 CB ILE A 30 0.027 -1.174 -7.448 1.00 65.13 C ATOM 430 CG1 ILE A 30 0.876 -2.407 -7.130 1.00 54.21 C ATOM 431 CG2 ILE A 30 0.195 -0.770 -8.905 1.00 64.41 C ATOM 432 CD1 ILE A 30 1.035 -2.666 -5.649 1.00 11.33 C ATOM 0 H ILE A 30 -0.970 -0.844 -5.185 1.00 15.33 H new ATOM 0 HA ILE A 30 1.461 -0.102 -6.245 1.00 63.31 H new ATOM 0 HB ILE A 30 -1.020 -1.424 -7.279 1.00 65.13 H new ATOM 0 HG12 ILE A 30 0.422 -3.281 -7.597 1.00 54.21 H new ATOM 0 HG13 ILE A 30 1.863 -2.284 -7.577 1.00 54.21 H new ATOM 0 HG21 ILE A 30 -0.080 -1.606 -9.548 1.00 64.41 H new ATOM 0 HG22 ILE A 30 -0.448 0.083 -9.123 1.00 64.41 H new ATOM 0 HG23 ILE A 30 1.234 -0.497 -9.089 1.00 64.41 H new ATOM 0 HD11 ILE A 30 1.648 -3.555 -5.499 1.00 11.33 H new ATOM 0 HD12 ILE A 30 1.517 -1.809 -5.179 1.00 11.33 H new ATOM 0 HD13 ILE A 30 0.054 -2.822 -5.199 1.00 11.33 H new ATOM 443 N TYR A 31 -1.002 1.856 -7.157 1.00 44.15 N ATOM 444 CA TYR A 31 -1.331 3.113 -7.820 1.00 30.13 C ATOM 445 C TYR A 31 -1.409 4.256 -6.812 1.00 55.45 C ATOM 446 O TYR A 31 -1.961 5.317 -7.103 1.00 44.14 O ATOM 447 CB TYR A 31 -2.659 2.986 -8.569 1.00 45.34 C ATOM 448 CG TYR A 31 -3.799 2.504 -7.702 1.00 14.11 C ATOM 449 CD1 TYR A 31 -4.476 3.379 -6.860 1.00 30.11 C ATOM 450 CD2 TYR A 31 -4.201 1.174 -7.725 1.00 11.04 C ATOM 451 CE1 TYR A 31 -5.518 2.942 -6.066 1.00 52.12 C ATOM 452 CE2 TYR A 31 -5.244 0.729 -6.935 1.00 62.15 C ATOM 453 CZ TYR A 31 -5.899 1.617 -6.107 1.00 71.40 C ATOM 454 OH TYR A 31 -6.938 1.178 -5.318 1.00 45.52 O ATOM 0 H TYR A 31 -1.767 1.450 -6.619 1.00 44.15 H new ATOM 0 HA TYR A 31 -0.539 3.337 -8.534 1.00 30.13 H new ATOM 0 HB2 TYR A 31 -2.921 3.955 -8.994 1.00 45.34 H new ATOM 0 HB3 TYR A 31 -2.531 2.296 -9.403 1.00 45.34 H new ATOM 0 HD1 TYR A 31 -4.182 4.418 -6.826 1.00 30.11 H new ATOM 0 HD2 TYR A 31 -3.690 0.476 -8.371 1.00 11.04 H new ATOM 0 HE1 TYR A 31 -6.032 3.634 -5.416 1.00 52.12 H new ATOM 0 HE2 TYR A 31 -5.545 -0.308 -6.966 1.00 62.15 H new ATOM 0 HH TYR A 31 -7.238 0.299 -5.631 1.00 45.52 H new ATOM 463 N GLN A 32 -0.853 4.029 -5.626 1.00 54.45 N ATOM 464 CA GLN A 32 -0.861 5.040 -4.575 1.00 1.14 C ATOM 465 C GLN A 32 0.456 5.809 -4.550 1.00 44.02 C ATOM 466 O GLN A 32 0.492 6.986 -4.191 1.00 64.34 O ATOM 467 CB GLN A 32 -1.109 4.388 -3.214 1.00 11.14 C ATOM 468 CG GLN A 32 -2.575 4.094 -2.939 1.00 33.24 C ATOM 469 CD GLN A 32 -3.303 5.275 -2.327 1.00 41.13 C ATOM 470 OE1 GLN A 32 -4.298 5.755 -2.871 1.00 3.33 O ATOM 471 NE2 GLN A 32 -2.808 5.751 -1.190 1.00 14.04 N ATOM 0 H GLN A 32 -0.392 3.156 -5.369 1.00 54.45 H new ATOM 0 HA GLN A 32 -1.667 5.742 -4.787 1.00 1.14 H new ATOM 0 HB2 GLN A 32 -0.544 3.458 -3.157 1.00 11.14 H new ATOM 0 HB3 GLN A 32 -0.725 5.042 -2.431 1.00 11.14 H new ATOM 0 HG2 GLN A 32 -3.066 3.813 -3.871 1.00 33.24 H new ATOM 0 HG3 GLN A 32 -2.650 3.238 -2.268 1.00 33.24 H new ATOM 0 HE21 GLN A 32 -1.981 5.322 -0.775 1.00 14.04 H new ATOM 0 HE22 GLN A 32 -3.255 6.546 -0.732 1.00 14.04 H new ATOM 478 N PHE A 33 1.535 5.136 -4.934 1.00 5.20 N ATOM 479 CA PHE A 33 2.856 5.756 -4.956 1.00 12.44 C ATOM 480 C PHE A 33 3.144 6.375 -6.320 1.00 1.44 C ATOM 481 O PHE A 33 4.093 7.145 -6.479 1.00 31.44 O ATOM 482 CB PHE A 33 3.932 4.725 -4.612 1.00 72.22 C ATOM 483 CG PHE A 33 4.183 3.731 -5.710 1.00 12.44 C ATOM 484 CD1 PHE A 33 5.077 4.016 -6.729 1.00 34.31 C ATOM 485 CD2 PHE A 33 3.523 2.512 -5.722 1.00 44.42 C ATOM 486 CE1 PHE A 33 5.308 3.103 -7.741 1.00 70.05 C ATOM 487 CE2 PHE A 33 3.750 1.596 -6.731 1.00 64.02 C ATOM 488 CZ PHE A 33 4.645 1.891 -7.741 1.00 41.23 C ATOM 0 H PHE A 33 1.522 4.161 -5.234 1.00 5.20 H new ATOM 0 HA PHE A 33 2.871 6.549 -4.208 1.00 12.44 H new ATOM 0 HB2 PHE A 33 4.862 5.245 -4.384 1.00 72.22 H new ATOM 0 HB3 PHE A 33 3.636 4.190 -3.709 1.00 72.22 H new ATOM 0 HD1 PHE A 33 5.599 4.961 -6.733 1.00 34.31 H new ATOM 0 HD2 PHE A 33 2.824 2.276 -4.934 1.00 44.42 H new ATOM 0 HE1 PHE A 33 6.006 3.337 -8.531 1.00 70.05 H new ATOM 0 HE2 PHE A 33 3.228 0.650 -6.730 1.00 64.02 H new ATOM 0 HZ PHE A 33 4.826 1.175 -8.529 1.00 41.23 H new ATOM 497 N THR A 34 2.320 6.033 -7.305 1.00 34.41 N ATOM 498 CA THR A 34 2.486 6.552 -8.656 1.00 62.44 C ATOM 499 C THR A 34 1.239 7.299 -9.116 1.00 2.34 C ATOM 500 O THR A 34 1.332 8.374 -9.709 1.00 33.31 O ATOM 501 CB THR A 34 2.792 5.422 -9.658 1.00 41.10 C ATOM 502 OG1 THR A 34 2.633 5.900 -10.999 1.00 22.11 O ATOM 503 CG2 THR A 34 1.875 4.230 -9.427 1.00 4.24 C ATOM 0 H THR A 34 1.530 5.398 -7.192 1.00 34.41 H new ATOM 0 HA THR A 34 3.329 7.242 -8.628 1.00 62.44 H new ATOM 0 HB THR A 34 3.823 5.102 -9.507 1.00 41.10 H new ATOM 0 HG1 THR A 34 3.347 5.535 -11.563 1.00 22.11 H new ATOM 0 HG21 THR A 34 2.110 3.445 -10.146 1.00 4.24 H new ATOM 0 HG22 THR A 34 2.020 3.850 -8.416 1.00 4.24 H new ATOM 0 HG23 THR A 34 0.837 4.539 -9.554 1.00 4.24 H new ATOM 511 N ASP A 35 0.074 6.724 -8.837 1.00 61.12 N ATOM 512 CA ASP A 35 -1.192 7.338 -9.221 1.00 64.11 C ATOM 513 C ASP A 35 -1.231 7.609 -10.721 1.00 54.51 C ATOM 514 O ASP A 35 -1.195 8.761 -11.156 1.00 72.21 O ATOM 515 CB ASP A 35 -1.407 8.639 -8.448 1.00 52.51 C ATOM 516 CG ASP A 35 -2.776 9.241 -8.696 1.00 61.23 C ATOM 517 OD1 ASP A 35 -3.652 8.524 -9.223 1.00 34.30 O ATOM 518 OD2 ASP A 35 -2.972 10.430 -8.366 1.00 63.41 O ATOM 0 H ASP A 35 -0.020 5.834 -8.347 1.00 61.12 H new ATOM 0 HA ASP A 35 -1.995 6.643 -8.975 1.00 64.11 H new ATOM 0 HB2 ASP A 35 -1.285 8.449 -7.382 1.00 52.51 H new ATOM 0 HB3 ASP A 35 -0.640 9.359 -8.733 1.00 52.51 H new ATOM 522 N LYS A 36 -1.305 6.543 -11.510 1.00 23.34 N ATOM 523 CA LYS A 36 -1.349 6.664 -12.962 1.00 52.51 C ATOM 524 C LYS A 36 -2.638 7.344 -13.411 1.00 74.51 C ATOM 525 O LYS A 36 -2.648 8.095 -14.387 1.00 23.11 O ATOM 526 CB LYS A 36 -1.233 5.285 -13.614 1.00 22.30 C ATOM 527 CG LYS A 36 0.054 4.556 -13.270 1.00 3.13 C ATOM 528 CD LYS A 36 1.277 5.381 -13.634 1.00 22.14 C ATOM 529 CE LYS A 36 1.331 5.669 -15.126 1.00 74.13 C ATOM 530 NZ LYS A 36 2.726 5.888 -15.599 1.00 63.32 N1+ ATOM 0 H LYS A 36 -1.336 5.583 -11.167 1.00 23.34 H new ATOM 0 HA LYS A 36 -0.505 7.279 -13.276 1.00 52.51 H new ATOM 0 HB2 LYS A 36 -2.081 4.674 -13.305 1.00 22.30 H new ATOM 0 HB3 LYS A 36 -1.299 5.397 -14.696 1.00 22.30 H new ATOM 0 HG2 LYS A 36 0.071 4.329 -12.204 1.00 3.13 H new ATOM 0 HG3 LYS A 36 0.086 3.603 -13.799 1.00 3.13 H new ATOM 0 HD2 LYS A 36 1.261 6.320 -13.081 1.00 22.14 H new ATOM 0 HD3 LYS A 36 2.179 4.849 -13.332 1.00 22.14 H new ATOM 0 HE2 LYS A 36 0.889 4.836 -15.673 1.00 74.13 H new ATOM 0 HE3 LYS A 36 0.730 6.551 -15.348 1.00 74.13 H new ATOM 0 HZ1 LYS A 36 2.720 6.081 -16.621 1.00 63.32 H new ATOM 0 HZ2 LYS A 36 3.140 6.699 -15.096 1.00 63.32 H new ATOM 0 HZ3 LYS A 36 3.294 5.037 -15.411 1.00 63.32 H new ATOM 540 N ASP A 37 -3.724 7.076 -12.694 1.00 63.31 N ATOM 541 CA ASP A 37 -5.018 7.664 -13.018 1.00 13.54 C ATOM 542 C ASP A 37 -4.959 9.186 -12.941 1.00 41.01 C ATOM 543 O ASP A 37 -3.901 9.765 -12.694 1.00 12.44 O ATOM 544 CB ASP A 37 -6.095 7.135 -12.068 1.00 10.14 C ATOM 545 CG ASP A 37 -7.078 6.214 -12.763 1.00 72.32 C ATOM 546 OD1 ASP A 37 -6.710 5.052 -13.039 1.00 43.23 O ATOM 547 OD2 ASP A 37 -8.216 6.654 -13.030 1.00 70.30 O ATOM 0 H ASP A 37 -3.734 6.455 -11.885 1.00 63.31 H new ATOM 0 HA ASP A 37 -5.272 7.379 -14.039 1.00 13.54 H new ATOM 0 HB2 ASP A 37 -5.619 6.600 -11.246 1.00 10.14 H new ATOM 0 HB3 ASP A 37 -6.635 7.975 -11.632 1.00 10.14 H new ATOM 551 N LYS A 38 -6.102 9.830 -13.156 1.00 62.11 N ATOM 552 CA LYS A 38 -6.181 11.285 -13.111 1.00 61.53 C ATOM 553 C LYS A 38 -6.810 11.756 -11.804 1.00 70.30 C ATOM 554 O LYS A 38 -7.814 11.203 -11.353 1.00 23.31 O ATOM 555 CB LYS A 38 -6.992 11.808 -14.298 1.00 1.43 C ATOM 556 CG LYS A 38 -7.147 13.320 -14.310 1.00 14.14 C ATOM 557 CD LYS A 38 -8.604 13.732 -14.180 1.00 12.11 C ATOM 558 CE LYS A 38 -9.189 14.141 -15.523 1.00 22.12 C ATOM 559 NZ LYS A 38 -8.788 15.524 -15.903 1.00 55.53 N1+ ATOM 0 H LYS A 38 -6.987 9.366 -13.363 1.00 62.11 H new ATOM 0 HA LYS A 38 -5.167 11.681 -13.168 1.00 61.53 H new ATOM 0 HB2 LYS A 38 -6.510 11.493 -15.224 1.00 1.43 H new ATOM 0 HB3 LYS A 38 -7.981 11.350 -14.282 1.00 1.43 H new ATOM 0 HG2 LYS A 38 -6.571 13.752 -13.492 1.00 14.14 H new ATOM 0 HG3 LYS A 38 -6.736 13.722 -15.236 1.00 14.14 H new ATOM 0 HD2 LYS A 38 -9.182 12.905 -13.767 1.00 12.11 H new ATOM 0 HD3 LYS A 38 -8.688 14.561 -13.478 1.00 12.11 H new ATOM 0 HE2 LYS A 38 -8.858 13.442 -16.292 1.00 22.12 H new ATOM 0 HE3 LYS A 38 -10.276 14.077 -15.481 1.00 22.12 H new ATOM 0 HZ1 LYS A 38 -9.206 15.766 -16.824 1.00 55.53 H new ATOM 0 HZ2 LYS A 38 -9.126 16.194 -15.183 1.00 55.53 H new ATOM 0 HZ3 LYS A 38 -7.752 15.579 -15.968 1.00 55.53 H new ATOM 569 N ASP A 39 -6.217 12.781 -11.202 1.00 22.41 N ATOM 570 CA ASP A 39 -6.722 13.327 -9.947 1.00 45.05 C ATOM 571 C ASP A 39 -6.937 14.834 -10.059 1.00 73.34 C ATOM 572 O ASP A 39 -6.760 15.569 -9.090 1.00 2.32 O ATOM 573 CB ASP A 39 -5.751 13.022 -8.806 1.00 24.51 C ATOM 574 CG ASP A 39 -6.367 13.263 -7.442 1.00 4.22 C ATOM 575 OD1 ASP A 39 -7.423 12.663 -7.153 1.00 52.11 O ATOM 576 OD2 ASP A 39 -5.792 14.051 -6.663 1.00 60.20 O ATOM 0 H ASP A 39 -5.386 13.251 -11.562 1.00 22.41 H new ATOM 0 HA ASP A 39 -7.681 12.855 -9.733 1.00 45.05 H new ATOM 0 HB2 ASP A 39 -5.426 11.984 -8.877 1.00 24.51 H new ATOM 0 HB3 ASP A 39 -4.861 13.642 -8.914 1.00 24.51 H new ATOM 580 N ASN A 40 -7.319 15.285 -11.249 1.00 74.32 N ATOM 581 CA ASN A 40 -7.558 16.703 -11.488 1.00 42.12 C ATOM 582 C ASN A 40 -8.998 17.078 -11.151 1.00 10.11 C ATOM 583 O ASN A 40 -9.710 17.652 -11.974 1.00 60.04 O ATOM 584 CB ASN A 40 -7.256 17.054 -12.947 1.00 41.01 C ATOM 585 CG ASN A 40 -5.775 17.275 -13.193 1.00 53.25 C ATOM 586 OD1 ASN A 40 -4.955 16.329 -12.752 1.00 70.43 O flip ATOM 587 ND2 ASN A 40 -5.376 18.284 -13.775 1.00 5.22 N flip ATOM 0 H ASN A 40 -7.470 14.689 -12.063 1.00 74.32 H new ATOM 0 HA ASN A 40 -6.892 17.272 -10.839 1.00 42.12 H new ATOM 0 HB2 ASN A 40 -7.613 16.252 -13.593 1.00 41.01 H new ATOM 0 HB3 ASN A 40 -7.806 17.954 -13.223 1.00 41.01 H new ATOM 0 HD21 ASN A 40 -6.044 18.985 -14.097 1.00 5.22 H new ATOM 0 HD22 ASN A 40 -4.378 18.419 -13.936 1.00 5.22 H new ATOM 593 N VAL A 41 -9.420 16.748 -9.934 1.00 42.24 N ATOM 594 CA VAL A 41 -10.774 17.051 -9.488 1.00 4.24 C ATOM 595 C VAL A 41 -10.966 18.550 -9.291 1.00 43.31 C ATOM 596 O VAL A 41 -10.075 19.242 -8.797 1.00 35.33 O ATOM 597 CB VAL A 41 -11.105 16.325 -8.170 1.00 0.32 C ATOM 598 CG1 VAL A 41 -12.466 16.760 -7.647 1.00 41.34 C ATOM 599 CG2 VAL A 41 -11.056 14.818 -8.365 1.00 31.30 C ATOM 0 H VAL A 41 -8.844 16.271 -9.240 1.00 42.24 H new ATOM 0 HA VAL A 41 -11.450 16.701 -10.268 1.00 4.24 H new ATOM 0 HB VAL A 41 -10.354 16.596 -7.428 1.00 0.32 H new ATOM 0 HG11 VAL A 41 -12.682 16.237 -6.716 1.00 41.34 H new ATOM 0 HG12 VAL A 41 -12.460 17.835 -7.466 1.00 41.34 H new ATOM 0 HG13 VAL A 41 -13.233 16.521 -8.384 1.00 41.34 H new ATOM 0 HG21 VAL A 41 -11.292 14.321 -7.424 1.00 31.30 H new ATOM 0 HG22 VAL A 41 -11.783 14.525 -9.122 1.00 31.30 H new ATOM 0 HG23 VAL A 41 -10.057 14.525 -8.689 1.00 31.30 H new ATOM 609 N ALA A 42 -12.134 19.049 -9.682 1.00 72.33 N ATOM 610 CA ALA A 42 -12.444 20.466 -9.548 1.00 0.04 C ATOM 611 C ALA A 42 -13.689 20.677 -8.692 1.00 25.20 C ATOM 612 O ALA A 42 -14.520 19.783 -8.533 1.00 2.03 O ATOM 613 CB ALA A 42 -12.631 21.098 -10.918 1.00 44.54 C ATOM 0 H ALA A 42 -12.882 18.491 -10.095 1.00 72.33 H new ATOM 0 HA ALA A 42 -11.605 20.950 -9.049 1.00 0.04 H new ATOM 0 HB1 ALA A 42 -12.862 22.157 -10.802 1.00 44.54 H new ATOM 0 HB2 ALA A 42 -11.714 20.988 -11.498 1.00 44.54 H new ATOM 0 HB3 ALA A 42 -13.451 20.603 -11.438 1.00 44.54 H new ATOM 619 N PRO A 43 -13.820 21.886 -8.126 1.00 54.21 N ATOM 620 CA PRO A 43 -14.961 22.241 -7.276 1.00 5.41 C ATOM 621 C PRO A 43 -16.258 22.362 -8.068 1.00 75.21 C ATOM 622 O PRO A 43 -17.349 22.224 -7.514 1.00 52.40 O ATOM 623 CB PRO A 43 -14.561 23.600 -6.696 1.00 0.31 C ATOM 624 CG PRO A 43 -13.607 24.171 -7.690 1.00 33.24 C ATOM 625 CD PRO A 43 -12.868 22.999 -8.273 1.00 30.51 C ATOM 0 HA PRO A 43 -15.159 21.481 -6.521 1.00 5.41 H new ATOM 0 HB2 PRO A 43 -15.429 24.245 -6.565 1.00 0.31 H new ATOM 0 HB3 PRO A 43 -14.094 23.491 -5.717 1.00 0.31 H new ATOM 0 HG2 PRO A 43 -14.136 24.724 -8.466 1.00 33.24 H new ATOM 0 HG3 PRO A 43 -12.918 24.869 -7.214 1.00 33.24 H new ATOM 0 HD2 PRO A 43 -12.607 23.168 -9.318 1.00 30.51 H new ATOM 0 HD3 PRO A 43 -11.938 22.805 -7.739 1.00 30.51 H new ATOM 630 N ARG A 44 -16.133 22.618 -9.366 1.00 42.41 N ATOM 631 CA ARG A 44 -17.297 22.758 -10.234 1.00 2.34 C ATOM 632 C ARG A 44 -18.215 21.546 -10.109 1.00 13.22 C ATOM 633 O ARG A 44 -19.431 21.658 -10.262 1.00 52.02 O ATOM 634 CB ARG A 44 -16.857 22.932 -11.688 1.00 31.23 C ATOM 635 CG ARG A 44 -17.638 23.998 -12.437 1.00 40.12 C ATOM 636 CD ARG A 44 -19.132 23.720 -12.407 1.00 32.24 C ATOM 637 NE ARG A 44 -19.785 24.356 -11.265 1.00 44.31 N ATOM 638 CZ ARG A 44 -21.070 24.197 -10.970 1.00 72.45 C ATOM 639 NH1 ARG A 44 -21.836 23.424 -11.728 1.00 1.32 N ATOM 640 NH2 ARG A 44 -21.591 24.809 -9.915 1.00 25.43 N ATOM 0 H ARG A 44 -15.237 22.733 -9.840 1.00 42.41 H new ATOM 0 HA ARG A 44 -17.849 23.644 -9.921 1.00 2.34 H new ATOM 0 HB2 ARG A 44 -15.798 23.187 -11.710 1.00 31.23 H new ATOM 0 HB3 ARG A 44 -16.967 21.980 -12.208 1.00 31.23 H new ATOM 0 HG2 ARG A 44 -17.440 24.974 -11.994 1.00 40.12 H new ATOM 0 HG3 ARG A 44 -17.296 24.042 -13.471 1.00 40.12 H new ATOM 0 HD2 ARG A 44 -19.586 24.079 -13.330 1.00 32.24 H new ATOM 0 HD3 ARG A 44 -19.300 22.644 -12.367 1.00 32.24 H new ATOM 0 HE ARG A 44 -19.223 24.955 -10.661 1.00 44.31 H new ATOM 0 HH11 ARG A 44 -21.438 22.950 -12.539 1.00 1.32 H new ATOM 0 HH12 ARG A 44 -22.823 23.303 -11.500 1.00 1.32 H new ATOM 0 HH21 ARG A 44 -21.004 25.403 -9.329 1.00 25.43 H new ATOM 0 HH22 ARG A 44 -22.578 24.686 -9.690 1.00 25.43 H new ATOM 651 N SER A 45 -17.625 20.389 -9.832 1.00 32.51 N ATOM 652 CA SER A 45 -18.389 19.155 -9.691 1.00 31.32 C ATOM 653 C SER A 45 -18.670 18.853 -8.222 1.00 23.10 C ATOM 654 O SER A 45 -17.761 18.855 -7.391 1.00 11.24 O ATOM 655 CB SER A 45 -17.633 17.986 -10.328 1.00 2.41 C ATOM 656 OG SER A 45 -18.490 16.876 -10.533 1.00 61.33 O ATOM 0 H SER A 45 -16.619 20.280 -9.701 1.00 32.51 H new ATOM 0 HA SER A 45 -19.341 19.287 -10.205 1.00 31.32 H new ATOM 0 HB2 SER A 45 -17.206 18.301 -11.280 1.00 2.41 H new ATOM 0 HB3 SER A 45 -16.801 17.694 -9.687 1.00 2.41 H new ATOM 0 HG SER A 45 -17.965 16.112 -10.853 1.00 61.33 H new ATOM 661 N LYS A 46 -19.935 18.595 -7.909 1.00 60.32 N ATOM 662 CA LYS A 46 -20.339 18.291 -6.542 1.00 22.21 C ATOM 663 C LYS A 46 -19.865 16.900 -6.131 1.00 34.11 C ATOM 664 O LYS A 46 -20.567 15.909 -6.336 1.00 14.52 O ATOM 665 CB LYS A 46 -21.860 18.384 -6.404 1.00 61.03 C ATOM 666 CG LYS A 46 -22.320 18.840 -5.029 1.00 60.25 C ATOM 667 CD LYS A 46 -22.544 20.342 -4.987 1.00 74.43 C ATOM 668 CE LYS A 46 -21.235 21.097 -4.811 1.00 72.11 C ATOM 669 NZ LYS A 46 -20.546 20.723 -3.546 1.00 21.44 N1+ ATOM 0 H LYS A 46 -20.699 18.590 -8.585 1.00 60.32 H new ATOM 0 HA LYS A 46 -19.875 19.024 -5.882 1.00 22.21 H new ATOM 0 HB2 LYS A 46 -22.243 19.076 -7.154 1.00 61.03 H new ATOM 0 HB3 LYS A 46 -22.296 17.408 -6.619 1.00 61.03 H new ATOM 0 HG2 LYS A 46 -23.244 18.326 -4.764 1.00 60.25 H new ATOM 0 HG3 LYS A 46 -21.575 18.561 -4.284 1.00 60.25 H new ATOM 0 HD2 LYS A 46 -23.030 20.664 -5.908 1.00 74.43 H new ATOM 0 HD3 LYS A 46 -23.220 20.587 -4.168 1.00 74.43 H new ATOM 0 HE2 LYS A 46 -20.579 20.890 -5.657 1.00 72.11 H new ATOM 0 HE3 LYS A 46 -21.431 22.169 -4.815 1.00 72.11 H new ATOM 0 HZ1 LYS A 46 -19.954 21.516 -3.226 1.00 21.44 H new ATOM 0 HZ2 LYS A 46 -21.254 20.503 -2.817 1.00 21.44 H new ATOM 0 HZ3 LYS A 46 -19.948 19.888 -3.710 1.00 21.44 H new ATOM 679 N ILE A 47 -18.671 16.833 -5.552 1.00 11.31 N ATOM 680 CA ILE A 47 -18.106 15.564 -5.111 1.00 3.10 C ATOM 681 C ILE A 47 -17.679 15.631 -3.648 1.00 62.13 C ATOM 682 O ILE A 47 -17.518 16.715 -3.087 1.00 4.30 O ATOM 683 CB ILE A 47 -16.894 15.159 -5.970 1.00 51.12 C ATOM 684 CG1 ILE A 47 -17.124 15.552 -7.431 1.00 24.01 C ATOM 685 CG2 ILE A 47 -16.638 13.664 -5.852 1.00 25.22 C ATOM 686 CD1 ILE A 47 -18.374 14.949 -8.031 1.00 22.51 C ATOM 0 H ILE A 47 -18.076 17.643 -5.377 1.00 11.31 H new ATOM 0 HA ILE A 47 -18.888 14.814 -5.224 1.00 3.10 H new ATOM 0 HB ILE A 47 -16.014 15.689 -5.605 1.00 51.12 H new ATOM 0 HG12 ILE A 47 -17.185 16.638 -7.501 1.00 24.01 H new ATOM 0 HG13 ILE A 47 -16.262 15.242 -8.022 1.00 24.01 H new ATOM 0 HG21 ILE A 47 -15.778 13.393 -6.465 1.00 25.22 H new ATOM 0 HG22 ILE A 47 -16.436 13.410 -4.811 1.00 25.22 H new ATOM 0 HG23 ILE A 47 -17.516 13.116 -6.195 1.00 25.22 H new ATOM 0 HD11 ILE A 47 -18.472 15.271 -9.068 1.00 22.51 H new ATOM 0 HD12 ILE A 47 -18.308 13.862 -7.994 1.00 22.51 H new ATOM 0 HD13 ILE A 47 -19.245 15.279 -7.465 1.00 22.51 H new ATOM 697 N SER A 48 -17.494 14.465 -3.037 1.00 32.10 N ATOM 698 CA SER A 48 -17.087 14.391 -1.639 1.00 45.23 C ATOM 699 C SER A 48 -16.230 13.154 -1.389 1.00 11.13 C ATOM 700 O SER A 48 -16.661 12.185 -0.763 1.00 5.41 O ATOM 701 CB SER A 48 -18.316 14.367 -0.729 1.00 24.04 C ATOM 702 OG SER A 48 -18.740 15.681 -0.410 1.00 72.12 O ATOM 0 H SER A 48 -17.620 13.559 -3.488 1.00 32.10 H new ATOM 0 HA SER A 48 -16.493 15.276 -1.411 1.00 45.23 H new ATOM 0 HB2 SER A 48 -19.126 13.829 -1.221 1.00 24.04 H new ATOM 0 HB3 SER A 48 -18.084 13.824 0.187 1.00 24.04 H new ATOM 0 HG SER A 48 -18.489 16.291 -1.135 1.00 72.12 H new ATOM 707 N PRO A 49 -14.986 13.186 -1.888 1.00 61.12 N ATOM 708 CA PRO A 49 -14.040 12.077 -1.731 1.00 32.05 C ATOM 709 C PRO A 49 -13.564 11.922 -0.291 1.00 25.52 C ATOM 710 O PRO A 49 -12.699 11.094 -0.001 1.00 11.52 O ATOM 711 CB PRO A 49 -12.875 12.473 -2.640 1.00 62.44 C ATOM 712 CG PRO A 49 -12.945 13.959 -2.722 1.00 74.31 C ATOM 713 CD PRO A 49 -14.405 14.308 -2.644 1.00 55.53 C ATOM 0 HA PRO A 49 -14.490 11.118 -1.986 1.00 32.05 H new ATOM 0 HB2 PRO A 49 -11.921 12.144 -2.227 1.00 62.44 H new ATOM 0 HB3 PRO A 49 -12.970 12.017 -3.626 1.00 62.44 H new ATOM 0 HG2 PRO A 49 -12.389 14.422 -1.907 1.00 74.31 H new ATOM 0 HG3 PRO A 49 -12.506 14.320 -3.652 1.00 74.31 H new ATOM 0 HD2 PRO A 49 -14.564 15.259 -2.136 1.00 55.53 H new ATOM 0 HD3 PRO A 49 -14.850 14.398 -3.635 1.00 55.53 H new ATOM 718 N GLN A 50 -14.132 12.721 0.605 1.00 25.02 N ATOM 719 CA GLN A 50 -13.762 12.672 2.016 1.00 74.45 C ATOM 720 C GLN A 50 -13.515 11.234 2.462 1.00 4.33 C ATOM 721 O GLN A 50 -12.371 10.814 2.629 1.00 11.02 O ATOM 722 CB GLN A 50 -14.860 13.303 2.874 1.00 2.41 C ATOM 723 CG GLN A 50 -14.686 14.799 3.078 1.00 44.43 C ATOM 724 CD GLN A 50 -14.304 15.522 1.801 1.00 13.24 C ATOM 725 OE1 GLN A 50 -15.199 15.504 0.820 1.00 31.04 O flip ATOM 726 NE2 GLN A 50 -13.217 16.091 1.697 1.00 12.23 N flip ATOM 0 H GLN A 50 -14.850 13.410 0.381 1.00 25.02 H new ATOM 0 HA GLN A 50 -12.839 13.238 2.145 1.00 74.45 H new ATOM 0 HB2 GLN A 50 -15.827 13.118 2.406 1.00 2.41 H new ATOM 0 HB3 GLN A 50 -14.878 12.811 3.847 1.00 2.41 H new ATOM 0 HG2 GLN A 50 -15.614 15.219 3.465 1.00 44.43 H new ATOM 0 HG3 GLN A 50 -13.919 14.972 3.832 1.00 44.43 H new ATOM 0 HE21 GLN A 50 -12.559 16.080 2.476 1.00 12.23 H new ATOM 0 HE22 GLN A 50 -12.975 16.574 0.832 1.00 12.23 H new ATOM 733 N GLY A 51 -14.596 10.485 2.656 1.00 52.11 N ATOM 734 CA GLY A 51 -14.475 9.103 3.083 1.00 2.41 C ATOM 735 C GLY A 51 -14.336 8.146 1.917 1.00 53.11 C ATOM 736 O GLY A 51 -15.024 7.127 1.856 1.00 74.22 O ATOM 0 H GLY A 51 -15.554 10.811 2.525 1.00 52.11 H new ATOM 0 HA2 GLY A 51 -13.609 9.003 3.737 1.00 2.41 H new ATOM 0 HA3 GLY A 51 -15.351 8.830 3.671 1.00 2.41 H new ATOM 740 N TYR A 52 -13.446 8.474 0.987 1.00 64.13 N ATOM 741 CA TYR A 52 -13.221 7.637 -0.186 1.00 53.40 C ATOM 742 C TYR A 52 -11.769 7.717 -0.643 1.00 43.34 C ATOM 743 O TYR A 52 -11.010 8.521 -0.104 1.00 3.14 O ATOM 744 CB TYR A 52 -14.151 8.062 -1.325 1.00 63.12 C ATOM 745 CG TYR A 52 -15.589 8.242 -0.898 1.00 12.31 C ATOM 746 CD1 TYR A 52 -16.011 9.414 -0.283 1.00 15.23 C ATOM 747 CD2 TYR A 52 -16.529 7.239 -1.111 1.00 42.14 C ATOM 748 CE1 TYR A 52 -17.325 9.582 0.110 1.00 72.30 C ATOM 749 CE2 TYR A 52 -17.845 7.400 -0.723 1.00 72.52 C ATOM 750 CZ TYR A 52 -18.238 8.573 -0.113 1.00 23.52 C ATOM 751 OH TYR A 52 -19.548 8.737 0.275 1.00 21.24 O ATOM 0 H TYR A 52 -12.868 9.314 1.023 1.00 64.13 H new ATOM 0 HA TYR A 52 -13.439 6.605 0.088 1.00 53.40 H new ATOM 0 HB2 TYR A 52 -13.787 8.998 -1.750 1.00 63.12 H new ATOM 0 HB3 TYR A 52 -14.107 7.314 -2.117 1.00 63.12 H new ATOM 0 HD1 TYR A 52 -15.300 10.208 -0.109 1.00 15.23 H new ATOM 0 HD2 TYR A 52 -16.225 6.319 -1.588 1.00 42.14 H new ATOM 0 HE1 TYR A 52 -17.635 10.499 0.589 1.00 72.30 H new ATOM 0 HE2 TYR A 52 -18.562 6.612 -0.896 1.00 72.52 H new ATOM 0 HH TYR A 52 -20.060 7.934 0.045 1.00 21.24 H new HETATM 760 N NH2 A 53 -11.418 6.892 -1.619 1.00 65.01 N TER 763 NH2 A 53