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 48 SER OG : rot -102:sc= 1.63 USER MOD Set 1.2: A 50 GLN : amide:sc= 1.29 X(o=2.9,f=2.7) USER MOD Set 2.1: A 38 LYS NZ :NH3+ 151:sc=-0.00139 (180deg=0) USER MOD Set 2.2: A 40 ASN : amide:sc= -1.49 K(o=-1.5,f=-3.5!) USER MOD Set 3.1: A 28 HIS : no HD1:sc= -0.0845 X(o=-0.25,f=-0.18) USER MOD Set 3.2: A 31 TYR OH : rot 165:sc= -0.17 USER MOD Single : A 1 TYR N :NH3+ -140:sc= 1.5 (180deg=-0.031) 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 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.0372 F(o=-1.4,f=-0.037) USER MOD Single : A 7 ASN : amide:sc= 0.596 K(o=0.6,f=-0.032) USER MOD Single : A 9 GLN : amide:sc= -0.13 K(o=-0.13,f=-1.1) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.00503 USER MOD Single : A 22 THR OG1 : rot 124:sc= 1.15 USER MOD Single : A 24 GLN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.97 (180deg=-1.56!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0989 K(o=-0.099,f=-0.87) USER MOD Single : A 34 THR OG1 : rot 120:sc= -0.0155 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -46:sc= 0.969 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.394 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 10.559 -3.723 14.225 1.00 2.12 N1+ ATOM 2 CA TYR A 1 10.021 -3.389 15.538 1.00 23.32 C ATOM 3 C TYR A 1 9.839 -1.881 15.685 1.00 11.22 C ATOM 4 O TYR A 1 8.791 -1.412 16.129 1.00 53.52 O ATOM 5 CB TYR A 1 10.945 -3.913 16.639 1.00 3.21 C ATOM 6 CG TYR A 1 12.413 -3.691 16.353 1.00 5.23 C ATOM 7 CD1 TYR A 1 13.137 -4.598 15.591 1.00 24.42 C ATOM 8 CD2 TYR A 1 13.076 -2.573 16.846 1.00 40.43 C ATOM 9 CE1 TYR A 1 14.480 -4.400 15.328 1.00 1.15 C ATOM 10 CE2 TYR A 1 14.416 -2.365 16.587 1.00 23.43 C ATOM 11 CZ TYR A 1 15.115 -3.282 15.828 1.00 13.31 C ATOM 12 OH TYR A 1 16.450 -3.080 15.568 1.00 64.41 O ATOM 0 H1 TYR A 1 10.091 -4.580 13.866 1.00 2.12 H new ATOM 0 H2 TYR A 1 10.388 -2.934 13.569 1.00 2.12 H new ATOM 0 H3 TYR A 1 11.582 -3.894 14.302 1.00 2.12 H new ATOM 0 HA TYR A 1 9.045 -3.865 15.635 1.00 23.32 H new ATOM 0 HB2 TYR A 1 10.689 -3.425 17.580 1.00 3.21 H new ATOM 0 HB3 TYR A 1 10.767 -4.980 16.774 1.00 3.21 H new ATOM 0 HD1 TYR A 1 12.643 -5.474 15.197 1.00 24.42 H new ATOM 0 HD2 TYR A 1 12.533 -1.854 17.442 1.00 40.43 H new ATOM 0 HE1 TYR A 1 15.029 -5.116 14.735 1.00 1.15 H new ATOM 0 HE2 TYR A 1 14.915 -1.490 16.976 1.00 23.43 H new ATOM 0 HH TYR A 1 16.743 -2.246 15.991 1.00 64.41 H new ATOM 21 N ARG A 2 10.868 -1.128 15.310 1.00 72.45 N ATOM 22 CA ARG A 2 10.823 0.326 15.399 1.00 71.02 C ATOM 23 C ARG A 2 11.566 0.966 14.230 1.00 62.41 C ATOM 24 O ARG A 2 10.952 1.551 13.339 1.00 63.55 O ATOM 25 CB ARG A 2 11.431 0.795 16.723 1.00 62.25 C ATOM 26 CG ARG A 2 11.653 2.298 16.792 1.00 54.44 C ATOM 27 CD ARG A 2 10.366 3.063 16.520 1.00 42.11 C ATOM 28 NE ARG A 2 9.264 2.595 17.356 1.00 33.23 N ATOM 29 CZ ARG A 2 9.088 2.971 18.618 1.00 54.55 C ATOM 30 NH1 ARG A 2 9.936 3.816 19.186 1.00 22.51 N ATOM 31 NH2 ARG A 2 8.060 2.501 19.314 1.00 45.20 N ATOM 0 H ARG A 2 11.743 -1.501 14.942 1.00 72.45 H new ATOM 0 HA ARG A 2 9.779 0.636 15.356 1.00 71.02 H new ATOM 0 HB2 ARG A 2 10.776 0.495 17.541 1.00 62.25 H new ATOM 0 HB3 ARG A 2 12.384 0.288 16.876 1.00 62.25 H new ATOM 0 HG2 ARG A 2 12.036 2.566 17.777 1.00 54.44 H new ATOM 0 HG3 ARG A 2 12.411 2.589 16.065 1.00 54.44 H new ATOM 0 HD2 ARG A 2 10.531 4.125 16.699 1.00 42.11 H new ATOM 0 HD3 ARG A 2 10.095 2.955 15.470 1.00 42.11 H new ATOM 0 HE ARG A 2 8.593 1.944 16.949 1.00 33.23 H new ATOM 0 HH11 ARG A 2 10.727 4.180 18.654 1.00 22.51 H new ATOM 0 HH12 ARG A 2 9.798 4.103 20.155 1.00 22.51 H new ATOM 0 HH21 ARG A 2 7.405 1.851 18.880 1.00 45.20 H new ATOM 0 HH22 ARG A 2 7.925 2.790 20.283 1.00 45.20 H new ATOM 42 N GLN A 3 12.890 0.850 14.243 1.00 51.24 N ATOM 43 CA GLN A 3 13.716 1.418 13.184 1.00 25.32 C ATOM 44 C GLN A 3 13.236 0.959 11.812 1.00 75.01 C ATOM 45 O GLN A 3 12.539 -0.049 11.694 1.00 72.15 O ATOM 46 CB GLN A 3 15.181 1.023 13.383 1.00 3.21 C ATOM 47 CG GLN A 3 15.838 1.707 14.571 1.00 31.55 C ATOM 48 CD GLN A 3 16.481 3.029 14.203 1.00 64.45 C ATOM 49 OE1 GLN A 3 15.971 4.096 14.541 1.00 43.14 O ATOM 50 NE2 GLN A 3 17.611 2.963 13.505 1.00 3.54 N ATOM 0 H GLN A 3 13.413 0.368 14.974 1.00 51.24 H new ATOM 0 HA GLN A 3 13.629 2.503 13.234 1.00 25.32 H new ATOM 0 HB2 GLN A 3 15.243 -0.057 13.516 1.00 3.21 H new ATOM 0 HB3 GLN A 3 15.740 1.265 12.479 1.00 3.21 H new ATOM 0 HG2 GLN A 3 15.091 1.875 15.347 1.00 31.55 H new ATOM 0 HG3 GLN A 3 16.594 1.045 14.994 1.00 31.55 H new ATOM 0 HE21 GLN A 3 17.998 2.056 13.246 1.00 3.54 H new ATOM 0 HE22 GLN A 3 18.090 3.820 13.228 1.00 3.54 H new ATOM 57 N SER A 4 13.612 1.704 10.777 1.00 12.14 N ATOM 58 CA SER A 4 13.216 1.374 9.414 1.00 53.33 C ATOM 59 C SER A 4 13.702 -0.020 9.028 1.00 13.22 C ATOM 60 O SER A 4 14.491 -0.634 9.745 1.00 11.04 O ATOM 61 CB SER A 4 13.772 2.409 8.435 1.00 43.52 C ATOM 62 OG SER A 4 12.913 2.568 7.318 1.00 45.24 O ATOM 0 H SER A 4 14.191 2.540 10.857 1.00 12.14 H new ATOM 0 HA SER A 4 12.127 1.386 9.366 1.00 53.33 H new ATOM 0 HB2 SER A 4 13.894 3.366 8.943 1.00 43.52 H new ATOM 0 HB3 SER A 4 14.761 2.099 8.096 1.00 43.52 H new ATOM 0 HG SER A 4 13.290 3.236 6.708 1.00 45.24 H new ATOM 67 N MET A 5 13.223 -0.512 7.891 1.00 73.34 N ATOM 68 CA MET A 5 13.610 -1.833 7.408 1.00 14.11 C ATOM 69 C MET A 5 13.412 -1.941 5.899 1.00 40.01 C ATOM 70 O MET A 5 12.306 -1.757 5.395 1.00 41.12 O ATOM 71 CB MET A 5 12.797 -2.917 8.119 1.00 74.11 C ATOM 72 CG MET A 5 13.177 -4.330 7.707 1.00 23.32 C ATOM 73 SD MET A 5 14.475 -5.030 8.745 1.00 23.42 S ATOM 74 CE MET A 5 13.500 -5.942 9.939 1.00 50.53 C ATOM 0 H MET A 5 12.567 -0.017 7.287 1.00 73.34 H new ATOM 0 HA MET A 5 14.668 -1.977 7.629 1.00 14.11 H new ATOM 0 HB2 MET A 5 12.931 -2.813 9.196 1.00 74.11 H new ATOM 0 HB3 MET A 5 11.738 -2.760 7.913 1.00 74.11 H new ATOM 0 HG2 MET A 5 12.295 -4.968 7.755 1.00 23.32 H new ATOM 0 HG3 MET A 5 13.510 -4.325 6.669 1.00 23.32 H new ATOM 0 HE1 MET A 5 14.163 -6.432 10.652 1.00 50.53 H new ATOM 0 HE2 MET A 5 12.840 -5.256 10.470 1.00 50.53 H new ATOM 0 HE3 MET A 5 12.902 -6.693 9.423 1.00 50.53 H new ATOM 82 N ASN A 6 14.493 -2.238 5.186 1.00 41.43 N ATOM 83 CA ASN A 6 14.438 -2.368 3.734 1.00 63.41 C ATOM 84 C ASN A 6 13.449 -3.455 3.322 1.00 43.22 C ATOM 85 O ASN A 6 12.765 -4.036 4.163 1.00 40.21 O ATOM 86 CB ASN A 6 15.827 -2.689 3.177 1.00 53.54 C ATOM 87 CG ASN A 6 16.170 -4.162 3.291 1.00 13.43 C ATOM 88 OD1 ASN A 6 15.892 -4.745 4.451 1.00 64.33 O flip ATOM 89 ND2 ASN A 6 16.675 -4.768 2.347 1.00 63.52 N flip ATOM 0 H ASN A 6 15.417 -2.393 5.589 1.00 41.43 H new ATOM 0 HA ASN A 6 14.099 -1.418 3.322 1.00 63.41 H new ATOM 0 HB2 ASN A 6 15.874 -2.388 2.131 1.00 53.54 H new ATOM 0 HB3 ASN A 6 16.574 -2.102 3.712 1.00 53.54 H new ATOM 0 HD21 ASN A 6 16.871 -4.279 1.474 1.00 63.52 H new ATOM 0 HD22 ASN A 6 16.897 -5.759 2.438 1.00 63.52 H new ATOM 95 N ASN A 7 13.381 -3.724 2.023 1.00 42.02 N ATOM 96 CA ASN A 7 12.476 -4.741 1.499 1.00 5.40 C ATOM 97 C ASN A 7 12.864 -5.134 0.077 1.00 24.24 C ATOM 98 O ASN A 7 13.056 -4.277 -0.786 1.00 70.13 O ATOM 99 CB ASN A 7 11.034 -4.230 1.522 1.00 20.05 C ATOM 100 CG ASN A 7 10.949 -2.727 1.334 1.00 51.31 C ATOM 101 OD1 ASN A 7 10.528 -2.001 2.233 1.00 23.14 O ATOM 102 ND2 ASN A 7 11.350 -2.255 0.158 1.00 12.15 N ATOM 0 H ASN A 7 13.942 -3.252 1.313 1.00 42.02 H new ATOM 0 HA ASN A 7 12.553 -5.623 2.135 1.00 5.40 H new ATOM 0 HB2 ASN A 7 10.464 -4.724 0.736 1.00 20.05 H new ATOM 0 HB3 ASN A 7 10.570 -4.501 2.470 1.00 20.05 H new ATOM 0 HD21 ASN A 7 11.316 -1.253 -0.028 1.00 12.15 H new ATOM 0 HD22 ASN A 7 11.692 -2.895 -0.559 1.00 12.15 H new ATOM 108 N PHE A 8 12.980 -6.437 -0.159 1.00 13.40 N ATOM 109 CA PHE A 8 13.345 -6.945 -1.476 1.00 63.31 C ATOM 110 C PHE A 8 12.363 -6.461 -2.539 1.00 63.41 C ATOM 111 O PHE A 8 11.446 -5.695 -2.247 1.00 11.01 O ATOM 112 CB PHE A 8 13.386 -8.475 -1.462 1.00 72.12 C ATOM 113 CG PHE A 8 12.203 -9.100 -0.779 1.00 50.23 C ATOM 114 CD1 PHE A 8 10.925 -8.932 -1.288 1.00 62.22 C ATOM 115 CD2 PHE A 8 12.370 -9.855 0.369 1.00 11.13 C ATOM 116 CE1 PHE A 8 9.835 -9.506 -0.662 1.00 32.31 C ATOM 117 CE2 PHE A 8 11.282 -10.432 1.000 1.00 25.55 C ATOM 118 CZ PHE A 8 10.015 -10.258 0.483 1.00 12.43 C ATOM 0 H PHE A 8 12.827 -7.160 0.544 1.00 13.40 H new ATOM 0 HA PHE A 8 14.336 -6.563 -1.723 1.00 63.31 H new ATOM 0 HB2 PHE A 8 13.437 -8.839 -2.488 1.00 72.12 H new ATOM 0 HB3 PHE A 8 14.298 -8.802 -0.963 1.00 72.12 H new ATOM 0 HD1 PHE A 8 10.779 -8.346 -2.184 1.00 62.22 H new ATOM 0 HD2 PHE A 8 13.360 -9.995 0.777 1.00 11.13 H new ATOM 0 HE1 PHE A 8 8.844 -9.367 -1.067 1.00 32.31 H new ATOM 0 HE2 PHE A 8 11.425 -11.018 1.896 1.00 25.55 H new ATOM 0 HZ PHE A 8 9.165 -10.709 0.973 1.00 12.43 H new ATOM 127 N GLN A 9 12.565 -6.914 -3.772 1.00 42.31 N ATOM 128 CA GLN A 9 11.698 -6.526 -4.878 1.00 45.24 C ATOM 129 C GLN A 9 10.298 -7.107 -4.703 1.00 44.12 C ATOM 130 O GLN A 9 9.317 -6.370 -4.613 1.00 32.35 O ATOM 131 CB GLN A 9 12.293 -6.991 -6.208 1.00 71.32 C ATOM 132 CG GLN A 9 13.177 -5.951 -6.877 1.00 5.41 C ATOM 133 CD GLN A 9 14.627 -6.051 -6.445 1.00 0.54 C ATOM 134 OE1 GLN A 9 15.153 -7.146 -6.245 1.00 74.23 O ATOM 135 NE2 GLN A 9 15.282 -4.905 -6.298 1.00 11.22 N ATOM 0 H GLN A 9 13.320 -7.549 -4.030 1.00 42.31 H new ATOM 0 HA GLN A 9 11.622 -5.439 -4.882 1.00 45.24 H new ATOM 0 HB2 GLN A 9 12.876 -7.896 -6.039 1.00 71.32 H new ATOM 0 HB3 GLN A 9 11.482 -7.256 -6.886 1.00 71.32 H new ATOM 0 HG2 GLN A 9 13.115 -6.069 -7.959 1.00 5.41 H new ATOM 0 HG3 GLN A 9 12.800 -4.955 -6.643 1.00 5.41 H new ATOM 0 HE21 GLN A 9 14.807 -4.020 -6.474 1.00 11.22 H new ATOM 0 HE22 GLN A 9 16.260 -4.910 -6.009 1.00 11.22 H new ATOM 142 N GLY A 10 10.215 -8.433 -4.658 1.00 11.20 N ATOM 143 CA GLY A 10 8.931 -9.089 -4.494 1.00 34.53 C ATOM 144 C GLY A 10 9.024 -10.593 -4.663 1.00 1.21 C ATOM 145 O GLY A 10 8.617 -11.135 -5.691 1.00 73.34 O ATOM 0 H GLY A 10 11.013 -9.064 -4.732 1.00 11.20 H new ATOM 0 HA2 GLY A 10 8.534 -8.861 -3.505 1.00 34.53 H new ATOM 0 HA3 GLY A 10 8.225 -8.687 -5.221 1.00 34.53 H new ATOM 149 N LEU A 11 9.562 -11.268 -3.654 1.00 22.25 N ATOM 150 CA LEU A 11 9.709 -12.719 -3.696 1.00 14.25 C ATOM 151 C LEU A 11 8.755 -13.391 -2.713 1.00 13.23 C ATOM 152 O LEU A 11 8.031 -14.320 -3.072 1.00 72.24 O ATOM 153 CB LEU A 11 11.151 -13.115 -3.376 1.00 72.11 C ATOM 154 CG LEU A 11 11.866 -12.260 -2.329 1.00 1.23 C ATOM 155 CD1 LEU A 11 12.590 -13.142 -1.324 1.00 20.40 C ATOM 156 CD2 LEU A 11 12.838 -11.300 -2.998 1.00 52.10 C ATOM 0 H LEU A 11 9.904 -10.834 -2.796 1.00 22.25 H new ATOM 0 HA LEU A 11 9.461 -13.056 -4.703 1.00 14.25 H new ATOM 0 HB2 LEU A 11 11.155 -14.150 -3.035 1.00 72.11 H new ATOM 0 HB3 LEU A 11 11.729 -13.082 -4.299 1.00 72.11 H new ATOM 0 HG LEU A 11 11.119 -11.674 -1.794 1.00 1.23 H new ATOM 0 HD11 LEU A 11 13.093 -12.516 -0.587 1.00 20.40 H new ATOM 0 HD12 LEU A 11 11.870 -13.788 -0.821 1.00 20.40 H new ATOM 0 HD13 LEU A 11 13.327 -13.755 -1.843 1.00 20.40 H new ATOM 0 HD21 LEU A 11 13.338 -10.700 -2.238 1.00 52.10 H new ATOM 0 HD22 LEU A 11 13.581 -11.867 -3.559 1.00 52.10 H new ATOM 0 HD23 LEU A 11 12.293 -10.645 -3.677 1.00 52.10 H new ATOM 167 N ARG A 12 8.759 -12.914 -1.472 1.00 71.22 N ATOM 168 CA ARG A 12 7.895 -13.469 -0.438 1.00 13.45 C ATOM 169 C ARG A 12 6.670 -12.584 -0.221 1.00 43.35 C ATOM 170 O ARG A 12 5.955 -12.728 0.771 1.00 41.22 O ATOM 171 CB ARG A 12 8.665 -13.622 0.874 1.00 3.01 C ATOM 172 CG ARG A 12 10.046 -14.234 0.702 1.00 12.32 C ATOM 173 CD ARG A 12 10.482 -14.982 1.952 1.00 60.24 C ATOM 174 NE ARG A 12 10.515 -14.115 3.126 1.00 31.51 N ATOM 175 CZ ARG A 12 10.870 -14.529 4.337 1.00 74.45 C ATOM 176 NH1 ARG A 12 11.222 -15.793 4.532 1.00 52.15 N ATOM 177 NH2 ARG A 12 10.874 -13.680 5.356 1.00 72.22 N ATOM 0 H ARG A 12 9.351 -12.145 -1.159 1.00 71.22 H new ATOM 0 HA ARG A 12 7.559 -14.451 -0.770 1.00 13.45 H new ATOM 0 HB2 ARG A 12 8.767 -12.643 1.342 1.00 3.01 H new ATOM 0 HB3 ARG A 12 8.084 -14.243 1.556 1.00 3.01 H new ATOM 0 HG2 ARG A 12 10.040 -14.916 -0.148 1.00 12.32 H new ATOM 0 HG3 ARG A 12 10.768 -13.449 0.476 1.00 12.32 H new ATOM 0 HD2 ARG A 12 9.800 -15.812 2.134 1.00 60.24 H new ATOM 0 HD3 ARG A 12 11.471 -15.411 1.791 1.00 60.24 H new ATOM 0 HE ARG A 12 10.251 -13.137 3.010 1.00 31.51 H new ATOM 0 HH11 ARG A 12 11.220 -16.449 3.751 1.00 52.15 H new ATOM 0 HH12 ARG A 12 11.494 -16.109 5.463 1.00 52.15 H new ATOM 0 HH21 ARG A 12 10.604 -12.707 5.210 1.00 72.22 H new ATOM 0 HH22 ARG A 12 11.147 -14.000 6.285 1.00 72.22 H new ATOM 188 N SER A 13 6.436 -11.668 -1.155 1.00 43.33 N ATOM 189 CA SER A 13 5.301 -10.756 -1.064 1.00 41.44 C ATOM 190 C SER A 13 4.015 -11.443 -1.515 1.00 4.15 C ATOM 191 O SER A 13 3.344 -10.984 -2.438 1.00 50.44 O ATOM 192 CB SER A 13 5.552 -9.509 -1.915 1.00 73.44 C ATOM 193 OG SER A 13 4.938 -8.368 -1.342 1.00 14.21 O ATOM 0 H SER A 13 7.017 -11.537 -1.983 1.00 43.33 H new ATOM 0 HA SER A 13 5.188 -10.459 -0.021 1.00 41.44 H new ATOM 0 HB2 SER A 13 6.625 -9.340 -2.010 1.00 73.44 H new ATOM 0 HB3 SER A 13 5.164 -9.668 -2.921 1.00 73.44 H new ATOM 0 HG SER A 13 5.115 -7.585 -1.904 1.00 14.21 H new ATOM 198 N PHE A 14 3.678 -12.546 -0.854 1.00 20.30 N ATOM 199 CA PHE A 14 2.474 -13.298 -1.186 1.00 60.21 C ATOM 200 C PHE A 14 2.323 -14.512 -0.274 1.00 61.14 C ATOM 201 O PHE A 14 3.311 -15.084 0.186 1.00 20.21 O ATOM 202 CB PHE A 14 2.513 -13.745 -2.648 1.00 62.40 C ATOM 203 CG PHE A 14 1.366 -14.635 -3.034 1.00 12.23 C ATOM 204 CD1 PHE A 14 1.307 -15.944 -2.586 1.00 74.12 C ATOM 205 CD2 PHE A 14 0.347 -14.161 -3.845 1.00 32.34 C ATOM 206 CE1 PHE A 14 0.252 -16.766 -2.938 1.00 71.25 C ATOM 207 CE2 PHE A 14 -0.710 -14.978 -4.200 1.00 4.42 C ATOM 208 CZ PHE A 14 -0.757 -16.282 -3.747 1.00 44.45 C ATOM 0 H PHE A 14 4.222 -12.938 -0.086 1.00 20.30 H new ATOM 0 HA PHE A 14 1.614 -12.644 -1.037 1.00 60.21 H new ATOM 0 HB2 PHE A 14 2.510 -12.864 -3.289 1.00 62.40 H new ATOM 0 HB3 PHE A 14 3.449 -14.271 -2.834 1.00 62.40 H new ATOM 0 HD1 PHE A 14 2.094 -16.328 -1.954 1.00 74.12 H new ATOM 0 HD2 PHE A 14 0.379 -13.143 -4.203 1.00 32.34 H new ATOM 0 HE1 PHE A 14 0.217 -17.785 -2.581 1.00 71.25 H new ATOM 0 HE2 PHE A 14 -1.499 -14.597 -4.831 1.00 4.42 H new ATOM 0 HZ PHE A 14 -1.581 -16.922 -4.025 1.00 44.45 H new ATOM 217 N GLY A 15 1.078 -14.901 -0.018 1.00 33.13 N ATOM 218 CA GLY A 15 0.818 -16.044 0.838 1.00 62.45 C ATOM 219 C GLY A 15 -0.642 -16.448 0.840 1.00 70.11 C ATOM 220 O GLY A 15 -0.968 -17.625 0.997 1.00 71.14 O ATOM 0 H GLY A 15 0.244 -14.445 -0.388 1.00 33.13 H new ATOM 0 HA2 GLY A 15 1.424 -16.887 0.507 1.00 62.45 H new ATOM 0 HA3 GLY A 15 1.128 -15.809 1.856 1.00 62.45 H new ATOM 224 N CYS A 16 -1.525 -15.471 0.666 1.00 11.41 N ATOM 225 CA CYS A 16 -2.960 -15.730 0.650 1.00 41.54 C ATOM 226 C CYS A 16 -3.545 -15.462 -0.733 1.00 43.05 C ATOM 227 O CYS A 16 -3.442 -14.353 -1.259 1.00 64.12 O ATOM 228 CB CYS A 16 -3.667 -14.861 1.692 1.00 42.02 C ATOM 229 SG CYS A 16 -3.268 -13.087 1.576 1.00 21.25 S ATOM 0 H CYS A 16 -1.272 -14.492 0.534 1.00 11.41 H new ATOM 0 HA CYS A 16 -3.118 -16.780 0.895 1.00 41.54 H new ATOM 0 HB2 CYS A 16 -4.744 -14.988 1.585 1.00 42.02 H new ATOM 0 HB3 CYS A 16 -3.402 -15.218 2.687 1.00 42.02 H new ATOM 233 N ARG A 17 -4.160 -16.485 -1.318 1.00 53.52 N ATOM 234 CA ARG A 17 -4.761 -16.360 -2.641 1.00 33.43 C ATOM 235 C ARG A 17 -5.744 -15.195 -2.684 1.00 11.11 C ATOM 236 O ARG A 17 -5.457 -14.148 -3.263 1.00 41.32 O ATOM 237 CB ARG A 17 -5.476 -17.659 -3.023 1.00 45.13 C ATOM 238 CG ARG A 17 -4.794 -18.419 -4.149 1.00 22.44 C ATOM 239 CD ARG A 17 -5.635 -18.412 -5.415 1.00 55.41 C ATOM 240 NE ARG A 17 -5.510 -19.661 -6.163 1.00 1.33 N ATOM 241 CZ ARG A 17 -6.213 -19.937 -7.256 1.00 64.10 C ATOM 242 NH1 ARG A 17 -7.085 -19.057 -7.727 1.00 1.44 N ATOM 243 NH2 ARG A 17 -6.042 -21.094 -7.881 1.00 40.24 N ATOM 0 H ARG A 17 -4.255 -17.409 -0.897 1.00 53.52 H new ATOM 0 HA ARG A 17 -3.964 -16.166 -3.358 1.00 33.43 H new ATOM 0 HB2 ARG A 17 -5.536 -18.303 -2.145 1.00 45.13 H new ATOM 0 HB3 ARG A 17 -6.499 -17.428 -3.319 1.00 45.13 H new ATOM 0 HG2 ARG A 17 -3.822 -17.972 -4.354 1.00 22.44 H new ATOM 0 HG3 ARG A 17 -4.612 -19.448 -3.837 1.00 22.44 H new ATOM 0 HD2 ARG A 17 -6.681 -18.249 -5.154 1.00 55.41 H new ATOM 0 HD3 ARG A 17 -5.330 -17.579 -6.048 1.00 55.41 H new ATOM 0 HE ARG A 17 -4.847 -20.359 -5.828 1.00 1.33 H new ATOM 0 HH11 ARG A 17 -7.218 -18.165 -7.250 1.00 1.44 H new ATOM 0 HH12 ARG A 17 -7.623 -19.272 -8.566 1.00 1.44 H new ATOM 0 HH21 ARG A 17 -5.370 -21.773 -7.523 1.00 40.24 H new ATOM 0 HH22 ARG A 17 -6.582 -21.305 -8.720 1.00 40.24 H new ATOM 254 N PHE A 18 -6.906 -15.384 -2.067 1.00 4.11 N ATOM 255 CA PHE A 18 -7.933 -14.349 -2.035 1.00 42.24 C ATOM 256 C PHE A 18 -8.725 -14.406 -0.732 1.00 75.34 C ATOM 257 O PHE A 18 -8.461 -15.243 0.130 1.00 30.44 O ATOM 258 CB PHE A 18 -8.879 -14.504 -3.228 1.00 42.21 C ATOM 259 CG PHE A 18 -8.445 -13.732 -4.442 1.00 32.14 C ATOM 260 CD1 PHE A 18 -7.508 -14.259 -5.315 1.00 42.02 C ATOM 261 CD2 PHE A 18 -8.975 -12.480 -4.709 1.00 75.14 C ATOM 262 CE1 PHE A 18 -7.106 -13.552 -6.432 1.00 43.24 C ATOM 263 CE2 PHE A 18 -8.578 -11.769 -5.826 1.00 20.31 C ATOM 264 CZ PHE A 18 -7.642 -12.305 -6.688 1.00 62.02 C ATOM 0 H PHE A 18 -7.160 -16.245 -1.582 1.00 4.11 H new ATOM 0 HA PHE A 18 -7.438 -13.380 -2.095 1.00 42.24 H new ATOM 0 HB2 PHE A 18 -8.954 -15.560 -3.487 1.00 42.21 H new ATOM 0 HB3 PHE A 18 -9.876 -14.175 -2.936 1.00 42.21 H new ATOM 0 HD1 PHE A 18 -7.087 -15.234 -5.120 1.00 42.02 H new ATOM 0 HD2 PHE A 18 -9.706 -12.055 -4.037 1.00 75.14 H new ATOM 0 HE1 PHE A 18 -6.374 -13.974 -7.104 1.00 43.24 H new ATOM 0 HE2 PHE A 18 -9.000 -10.795 -6.024 1.00 20.31 H new ATOM 0 HZ PHE A 18 -7.330 -11.750 -7.561 1.00 62.02 H new ATOM 273 N GLY A 19 -9.697 -13.511 -0.597 1.00 13.41 N ATOM 274 CA GLY A 19 -10.513 -13.476 0.603 1.00 52.34 C ATOM 275 C GLY A 19 -10.386 -12.164 1.352 1.00 34.00 C ATOM 276 O GLY A 19 -11.265 -11.305 1.269 1.00 53.02 O ATOM 0 H GLY A 19 -9.935 -12.809 -1.297 1.00 13.41 H new ATOM 0 HA2 GLY A 19 -11.557 -13.638 0.334 1.00 52.34 H new ATOM 0 HA3 GLY A 19 -10.223 -14.296 1.260 1.00 52.34 H new ATOM 280 N THR A 20 -9.290 -12.008 2.088 1.00 43.42 N ATOM 281 CA THR A 20 -9.053 -10.793 2.857 1.00 52.40 C ATOM 282 C THR A 20 -7.814 -10.059 2.357 1.00 25.34 C ATOM 283 O THR A 20 -7.650 -8.862 2.598 1.00 61.43 O ATOM 284 CB THR A 20 -8.884 -11.102 4.357 1.00 62.03 C ATOM 285 OG1 THR A 20 -8.363 -9.954 5.037 1.00 35.14 O ATOM 286 CG2 THR A 20 -7.952 -12.287 4.564 1.00 44.44 C ATOM 0 H THR A 20 -8.553 -12.708 2.168 1.00 43.42 H new ATOM 0 HA THR A 20 -9.928 -10.157 2.721 1.00 52.40 H new ATOM 0 HB THR A 20 -9.862 -11.354 4.767 1.00 62.03 H new ATOM 0 HG1 THR A 20 -8.260 -10.157 5.990 1.00 35.14 H new ATOM 0 HG21 THR A 20 -7.848 -12.486 5.631 1.00 44.44 H new ATOM 0 HG22 THR A 20 -8.365 -13.166 4.069 1.00 44.44 H new ATOM 0 HG23 THR A 20 -6.974 -12.059 4.141 1.00 44.44 H new ATOM 294 N CYS A 21 -6.944 -10.784 1.662 1.00 43.44 N ATOM 295 CA CYS A 21 -5.718 -10.201 1.128 1.00 71.02 C ATOM 296 C CYS A 21 -5.351 -10.839 -0.208 1.00 51.24 C ATOM 297 O CYS A 21 -5.439 -12.056 -0.374 1.00 63.32 O ATOM 298 CB CYS A 21 -4.569 -10.377 2.122 1.00 15.04 C ATOM 299 SG CYS A 21 -4.434 -12.059 2.812 1.00 44.04 S ATOM 0 H CYS A 21 -7.065 -11.776 1.455 1.00 43.44 H new ATOM 0 HA CYS A 21 -5.891 -9.137 0.968 1.00 71.02 H new ATOM 0 HB2 CYS A 21 -3.632 -10.123 1.627 1.00 15.04 H new ATOM 0 HB3 CYS A 21 -4.699 -9.669 2.941 1.00 15.04 H new ATOM 303 N THR A 22 -4.938 -10.008 -1.161 1.00 54.23 N ATOM 304 CA THR A 22 -4.558 -10.489 -2.483 1.00 74.12 C ATOM 305 C THR A 22 -4.027 -9.354 -3.351 1.00 0.33 C ATOM 306 O THR A 22 -3.994 -8.198 -2.926 1.00 71.51 O ATOM 307 CB THR A 22 -5.746 -11.157 -3.201 1.00 51.14 C ATOM 308 OG1 THR A 22 -5.292 -11.822 -4.386 1.00 13.34 O ATOM 309 CG2 THR A 22 -6.806 -10.128 -3.566 1.00 24.13 C ATOM 0 H THR A 22 -4.858 -8.998 -1.041 1.00 54.23 H new ATOM 0 HA THR A 22 -3.770 -11.228 -2.335 1.00 74.12 H new ATOM 0 HB THR A 22 -6.188 -11.886 -2.522 1.00 51.14 H new ATOM 0 HG1 THR A 22 -5.551 -12.766 -4.351 1.00 13.34 H new ATOM 0 HG21 THR A 22 -7.635 -10.623 -4.072 1.00 24.13 H new ATOM 0 HG22 THR A 22 -7.171 -9.644 -2.660 1.00 24.13 H new ATOM 0 HG23 THR A 22 -6.373 -9.378 -4.228 1.00 24.13 H new ATOM 317 N VAL A 23 -3.615 -9.688 -4.569 1.00 32.42 N ATOM 318 CA VAL A 23 -3.087 -8.695 -5.497 1.00 74.21 C ATOM 319 C VAL A 23 -4.040 -7.515 -5.638 1.00 44.11 C ATOM 320 O VAL A 23 -3.613 -6.385 -5.876 1.00 21.42 O ATOM 321 CB VAL A 23 -2.836 -9.306 -6.889 1.00 23.42 C ATOM 322 CG1 VAL A 23 -1.945 -10.535 -6.780 1.00 22.10 C ATOM 323 CG2 VAL A 23 -4.153 -9.652 -7.565 1.00 45.43 C ATOM 0 H VAL A 23 -3.637 -10.639 -4.937 1.00 32.42 H new ATOM 0 HA VAL A 23 -2.140 -8.347 -5.084 1.00 74.21 H new ATOM 0 HB VAL A 23 -2.322 -8.567 -7.503 1.00 23.42 H new ATOM 0 HG11 VAL A 23 -1.779 -10.953 -7.773 1.00 22.10 H new ATOM 0 HG12 VAL A 23 -0.988 -10.253 -6.340 1.00 22.10 H new ATOM 0 HG13 VAL A 23 -2.429 -11.280 -6.149 1.00 22.10 H new ATOM 0 HG21 VAL A 23 -3.956 -10.082 -8.547 1.00 45.43 H new ATOM 0 HG22 VAL A 23 -4.697 -10.374 -6.955 1.00 45.43 H new ATOM 0 HG23 VAL A 23 -4.752 -8.749 -7.678 1.00 45.43 H new ATOM 333 N GLN A 24 -5.333 -7.783 -5.488 1.00 61.21 N ATOM 334 CA GLN A 24 -6.347 -6.740 -5.598 1.00 73.42 C ATOM 335 C GLN A 24 -6.256 -5.766 -4.429 1.00 30.02 C ATOM 336 O GLN A 24 -6.305 -4.550 -4.614 1.00 51.05 O ATOM 337 CB GLN A 24 -7.744 -7.362 -5.653 1.00 21.43 C ATOM 338 CG GLN A 24 -8.288 -7.514 -7.063 1.00 53.34 C ATOM 339 CD GLN A 24 -9.792 -7.327 -7.132 1.00 70.42 C ATOM 340 OE1 GLN A 24 -10.304 -6.647 -8.021 1.00 21.44 O ATOM 341 NE2 GLN A 24 -10.507 -7.934 -6.192 1.00 22.41 N ATOM 0 H GLN A 24 -5.703 -8.713 -5.290 1.00 61.21 H new ATOM 0 HA GLN A 24 -6.166 -6.188 -6.520 1.00 73.42 H new ATOM 0 HB2 GLN A 24 -7.715 -8.342 -5.176 1.00 21.43 H new ATOM 0 HB3 GLN A 24 -8.430 -6.745 -5.073 1.00 21.43 H new ATOM 0 HG2 GLN A 24 -7.805 -6.786 -7.715 1.00 53.34 H new ATOM 0 HG3 GLN A 24 -8.031 -8.503 -7.443 1.00 53.34 H new ATOM 0 HE21 GLN A 24 -10.040 -8.488 -5.474 1.00 22.41 H new ATOM 0 HE22 GLN A 24 -11.523 -7.846 -6.188 1.00 22.41 H new ATOM 348 N LYS A 25 -6.123 -6.308 -3.223 1.00 54.31 N ATOM 349 CA LYS A 25 -6.025 -5.487 -2.021 1.00 74.34 C ATOM 350 C LYS A 25 -4.634 -4.877 -1.893 1.00 25.50 C ATOM 351 O LYS A 25 -4.452 -3.854 -1.230 1.00 63.25 O ATOM 352 CB LYS A 25 -6.343 -6.324 -0.780 1.00 53.50 C ATOM 353 CG LYS A 25 -7.803 -6.732 -0.680 1.00 32.40 C ATOM 354 CD LYS A 25 -8.113 -7.918 -1.579 1.00 22.44 C ATOM 355 CE LYS A 25 -9.467 -8.527 -1.250 1.00 72.02 C ATOM 356 NZ LYS A 25 -9.371 -9.539 -0.161 1.00 52.23 N1+ ATOM 0 H LYS A 25 -6.081 -7.313 -3.052 1.00 54.31 H new ATOM 0 HA LYS A 25 -6.752 -4.679 -2.102 1.00 74.34 H new ATOM 0 HB2 LYS A 25 -5.723 -7.221 -0.788 1.00 53.50 H new ATOM 0 HB3 LYS A 25 -6.071 -5.757 0.110 1.00 53.50 H new ATOM 0 HG2 LYS A 25 -8.041 -6.985 0.353 1.00 32.40 H new ATOM 0 HG3 LYS A 25 -8.437 -5.889 -0.956 1.00 32.40 H new ATOM 0 HD2 LYS A 25 -8.100 -7.599 -2.621 1.00 22.44 H new ATOM 0 HD3 LYS A 25 -7.336 -8.674 -1.467 1.00 22.44 H new ATOM 0 HE2 LYS A 25 -10.157 -7.738 -0.952 1.00 72.02 H new ATOM 0 HE3 LYS A 25 -9.882 -8.993 -2.143 1.00 72.02 H new ATOM 0 HZ1 LYS A 25 -10.119 -10.251 -0.282 1.00 52.23 H new ATOM 0 HZ2 LYS A 25 -8.441 -10.003 -0.199 1.00 52.23 H new ATOM 0 HZ3 LYS A 25 -9.486 -9.070 0.760 1.00 52.23 H new ATOM 366 N LEU A 26 -3.654 -5.508 -2.530 1.00 34.21 N ATOM 367 CA LEU A 26 -2.277 -5.026 -2.488 1.00 75.01 C ATOM 368 C LEU A 26 -2.054 -3.927 -3.521 1.00 2.44 C ATOM 369 O LEU A 26 -1.374 -2.937 -3.251 1.00 75.03 O ATOM 370 CB LEU A 26 -1.304 -6.180 -2.736 1.00 54.23 C ATOM 371 CG LEU A 26 0.119 -5.785 -3.133 1.00 1.34 C ATOM 372 CD1 LEU A 26 0.800 -5.036 -1.997 1.00 2.21 C ATOM 373 CD2 LEU A 26 0.926 -7.014 -3.522 1.00 73.42 C ATOM 0 H LEU A 26 -3.787 -6.355 -3.082 1.00 34.21 H new ATOM 0 HA LEU A 26 -2.093 -4.611 -1.497 1.00 75.01 H new ATOM 0 HB2 LEU A 26 -1.252 -6.786 -1.831 1.00 54.23 H new ATOM 0 HB3 LEU A 26 -1.716 -6.814 -3.521 1.00 54.23 H new ATOM 0 HG LEU A 26 0.064 -5.123 -3.998 1.00 1.34 H new ATOM 0 HD11 LEU A 26 1.812 -4.762 -2.296 1.00 2.21 H new ATOM 0 HD12 LEU A 26 0.234 -4.134 -1.765 1.00 2.21 H new ATOM 0 HD13 LEU A 26 0.843 -5.674 -1.115 1.00 2.21 H new ATOM 0 HD21 LEU A 26 1.936 -6.713 -3.801 1.00 73.42 H new ATOM 0 HD22 LEU A 26 0.973 -7.701 -2.677 1.00 73.42 H new ATOM 0 HD23 LEU A 26 0.449 -7.510 -4.367 1.00 73.42 H new ATOM 384 N ALA A 27 -2.634 -4.105 -4.703 1.00 72.44 N ATOM 385 CA ALA A 27 -2.502 -3.126 -5.775 1.00 23.41 C ATOM 386 C ALA A 27 -3.060 -1.771 -5.352 1.00 73.23 C ATOM 387 O ALA A 27 -2.753 -0.745 -5.961 1.00 30.40 O ATOM 388 CB ALA A 27 -3.205 -3.620 -7.031 1.00 21.41 C ATOM 0 H ALA A 27 -3.200 -4.919 -4.943 1.00 72.44 H new ATOM 0 HA ALA A 27 -1.441 -3.001 -5.991 1.00 23.41 H new ATOM 0 HB1 ALA A 27 -3.098 -2.879 -7.823 1.00 21.41 H new ATOM 0 HB2 ALA A 27 -2.758 -4.561 -7.352 1.00 21.41 H new ATOM 0 HB3 ALA A 27 -4.263 -3.774 -6.819 1.00 21.41 H new ATOM 394 N HIS A 28 -3.881 -1.776 -4.308 1.00 5.53 N ATOM 395 CA HIS A 28 -4.483 -0.545 -3.804 1.00 73.42 C ATOM 396 C HIS A 28 -3.415 0.509 -3.529 1.00 24.12 C ATOM 397 O HIS A 28 -3.681 1.708 -3.602 1.00 22.13 O ATOM 398 CB HIS A 28 -5.278 -0.827 -2.529 1.00 53.51 C ATOM 399 CG HIS A 28 -6.762 -0.814 -2.734 1.00 21.32 C ATOM 400 ND1 HIS A 28 -7.578 0.195 -2.268 1.00 53.04 N ATOM 401 CD2 HIS A 28 -7.577 -1.695 -3.360 1.00 73.32 C ATOM 402 CE1 HIS A 28 -8.830 -0.066 -2.597 1.00 72.03 C ATOM 403 NE2 HIS A 28 -8.856 -1.208 -3.262 1.00 3.42 N ATOM 0 H HIS A 28 -4.145 -2.617 -3.794 1.00 5.53 H new ATOM 0 HA HIS A 28 -5.159 -0.161 -4.568 1.00 73.42 H new ATOM 0 HB2 HIS A 28 -4.982 -1.799 -2.134 1.00 53.51 H new ATOM 0 HB3 HIS A 28 -5.017 -0.084 -1.776 1.00 53.51 H new ATOM 0 HD2 HIS A 28 -7.276 -2.611 -3.846 1.00 73.32 H new ATOM 0 HE1 HIS A 28 -9.687 0.549 -2.363 1.00 72.03 H new ATOM 0 HE2 HIS A 28 -9.691 -1.655 -3.641 1.00 3.42 H new ATOM 410 N GLN A 29 -2.208 0.053 -3.213 1.00 70.40 N ATOM 411 CA GLN A 29 -1.101 0.957 -2.925 1.00 62.24 C ATOM 412 C GLN A 29 -0.187 1.103 -4.139 1.00 34.43 C ATOM 413 O GLN A 29 0.552 2.080 -4.257 1.00 54.03 O ATOM 414 CB GLN A 29 -0.298 0.450 -1.726 1.00 62.43 C ATOM 415 CG GLN A 29 0.257 -0.954 -1.915 1.00 45.31 C ATOM 416 CD GLN A 29 1.553 -1.174 -1.161 1.00 22.12 C ATOM 417 OE1 GLN A 29 2.614 -0.703 -1.574 1.00 14.25 O ATOM 418 NE2 GLN A 29 1.475 -1.894 -0.048 1.00 31.42 N ATOM 0 H GLN A 29 -1.971 -0.937 -3.150 1.00 70.40 H new ATOM 0 HA GLN A 29 -1.518 1.936 -2.686 1.00 62.24 H new ATOM 0 HB2 GLN A 29 0.528 1.136 -1.536 1.00 62.43 H new ATOM 0 HB3 GLN A 29 -0.934 0.464 -0.841 1.00 62.43 H new ATOM 0 HG2 GLN A 29 -0.482 -1.681 -1.580 1.00 45.31 H new ATOM 0 HG3 GLN A 29 0.423 -1.135 -2.977 1.00 45.31 H new ATOM 0 HE21 GLN A 29 0.575 -2.265 0.257 1.00 31.42 H new ATOM 0 HE22 GLN A 29 2.315 -2.076 0.502 1.00 31.42 H new ATOM 425 N ILE A 30 -0.244 0.124 -5.036 1.00 34.33 N ATOM 426 CA ILE A 30 0.578 0.144 -6.240 1.00 14.51 C ATOM 427 C ILE A 30 0.401 1.452 -7.004 1.00 30.12 C ATOM 428 O ILE A 30 1.348 1.970 -7.596 1.00 1.11 O ATOM 429 CB ILE A 30 0.237 -1.033 -7.173 1.00 42.14 C ATOM 430 CG1 ILE A 30 1.073 -2.261 -6.807 1.00 22.41 C ATOM 431 CG2 ILE A 30 0.470 -0.642 -8.625 1.00 54.41 C ATOM 432 CD1 ILE A 30 1.147 -2.519 -5.318 1.00 11.23 C ATOM 0 H ILE A 30 -0.850 -0.692 -4.952 1.00 34.33 H new ATOM 0 HA ILE A 30 1.615 0.052 -5.917 1.00 14.51 H new ATOM 0 HB ILE A 30 -0.817 -1.283 -7.048 1.00 42.14 H new ATOM 0 HG12 ILE A 30 0.651 -3.137 -7.299 1.00 22.41 H new ATOM 0 HG13 ILE A 30 2.083 -2.132 -7.196 1.00 22.41 H new ATOM 0 HG21 ILE A 30 0.225 -1.484 -9.272 1.00 54.41 H new ATOM 0 HG22 ILE A 30 -0.164 0.208 -8.879 1.00 54.41 H new ATOM 0 HG23 ILE A 30 1.516 -0.369 -8.765 1.00 54.41 H new ATOM 0 HD11 ILE A 30 1.755 -3.404 -5.132 1.00 11.23 H new ATOM 0 HD12 ILE A 30 1.596 -1.659 -4.822 1.00 11.23 H new ATOM 0 HD13 ILE A 30 0.143 -2.680 -4.926 1.00 11.23 H new ATOM 443 N TYR A 31 -0.817 1.981 -6.985 1.00 42.11 N ATOM 444 CA TYR A 31 -1.118 3.229 -7.677 1.00 2.41 C ATOM 445 C TYR A 31 -1.248 4.383 -6.687 1.00 34.22 C ATOM 446 O TYR A 31 -1.818 5.427 -7.005 1.00 55.12 O ATOM 447 CB TYR A 31 -2.409 3.089 -8.486 1.00 32.10 C ATOM 448 CG TYR A 31 -3.592 2.626 -7.665 1.00 5.23 C ATOM 449 CD1 TYR A 31 -4.305 3.519 -6.874 1.00 60.42 C ATOM 450 CD2 TYR A 31 -3.995 1.297 -7.679 1.00 74.33 C ATOM 451 CE1 TYR A 31 -5.385 3.101 -6.122 1.00 13.24 C ATOM 452 CE2 TYR A 31 -5.074 0.870 -6.932 1.00 12.14 C ATOM 453 CZ TYR A 31 -5.767 1.776 -6.154 1.00 35.21 C ATOM 454 OH TYR A 31 -6.842 1.354 -5.406 1.00 74.23 O ATOM 0 H TYR A 31 -1.612 1.566 -6.498 1.00 42.11 H new ATOM 0 HA TYR A 31 -0.293 3.447 -8.355 1.00 2.41 H new ATOM 0 HB2 TYR A 31 -2.648 4.050 -8.942 1.00 32.10 H new ATOM 0 HB3 TYR A 31 -2.243 2.382 -9.299 1.00 32.10 H new ATOM 0 HD1 TYR A 31 -4.009 4.557 -6.847 1.00 60.42 H new ATOM 0 HD2 TYR A 31 -3.454 0.585 -8.285 1.00 74.33 H new ATOM 0 HE1 TYR A 31 -5.928 3.808 -5.512 1.00 13.24 H new ATOM 0 HE2 TYR A 31 -5.375 -0.167 -6.956 1.00 12.14 H new ATOM 0 HH TYR A 31 -7.127 0.468 -5.714 1.00 74.23 H new ATOM 463 N GLN A 32 -0.715 4.187 -5.485 1.00 71.12 N ATOM 464 CA GLN A 32 -0.771 5.210 -4.448 1.00 63.24 C ATOM 465 C GLN A 32 0.551 5.966 -4.358 1.00 35.23 C ATOM 466 O GLN A 32 0.582 7.139 -3.986 1.00 64.31 O ATOM 467 CB GLN A 32 -1.105 4.578 -3.096 1.00 71.23 C ATOM 468 CG GLN A 32 -2.586 4.297 -2.905 1.00 42.42 C ATOM 469 CD GLN A 32 -3.337 5.486 -2.338 1.00 12.24 C ATOM 470 OE1 GLN A 32 -2.827 6.203 -1.477 1.00 1.33 O ATOM 471 NE2 GLN A 32 -4.556 5.701 -2.818 1.00 50.01 N ATOM 0 H GLN A 32 -0.240 3.329 -5.206 1.00 71.12 H new ATOM 0 HA GLN A 32 -1.556 5.918 -4.713 1.00 63.24 H new ATOM 0 HB2 GLN A 32 -0.551 3.645 -2.994 1.00 71.23 H new ATOM 0 HB3 GLN A 32 -0.764 5.240 -2.300 1.00 71.23 H new ATOM 0 HG2 GLN A 32 -3.025 4.018 -3.863 1.00 42.42 H new ATOM 0 HG3 GLN A 32 -2.707 3.444 -2.238 1.00 42.42 H new ATOM 0 HE21 GLN A 32 -4.940 5.081 -3.532 1.00 50.01 H new ATOM 0 HE22 GLN A 32 -5.109 6.486 -2.473 1.00 50.01 H new ATOM 478 N PHE A 33 1.640 5.286 -4.700 1.00 14.32 N ATOM 479 CA PHE A 33 2.966 5.893 -4.656 1.00 15.21 C ATOM 480 C PHE A 33 3.340 6.481 -6.013 1.00 12.35 C ATOM 481 O PHE A 33 4.309 7.231 -6.133 1.00 34.13 O ATOM 482 CB PHE A 33 4.009 4.859 -4.230 1.00 73.45 C ATOM 483 CG PHE A 33 4.321 3.848 -5.296 1.00 74.35 C ATOM 484 CD1 PHE A 33 5.280 4.112 -6.261 1.00 54.31 C ATOM 485 CD2 PHE A 33 3.655 2.633 -5.334 1.00 52.32 C ATOM 486 CE1 PHE A 33 5.568 3.183 -7.244 1.00 3.21 C ATOM 487 CE2 PHE A 33 3.939 1.700 -6.315 1.00 3.42 C ATOM 488 CZ PHE A 33 4.898 1.976 -7.270 1.00 10.22 C ATOM 0 H PHE A 33 1.631 4.315 -5.011 1.00 14.32 H new ATOM 0 HA PHE A 33 2.945 6.700 -3.924 1.00 15.21 H new ATOM 0 HB2 PHE A 33 4.927 5.375 -3.950 1.00 73.45 H new ATOM 0 HB3 PHE A 33 3.652 4.339 -3.341 1.00 73.45 H new ATOM 0 HD1 PHE A 33 5.808 5.054 -6.245 1.00 54.31 H new ATOM 0 HD2 PHE A 33 2.905 2.412 -4.589 1.00 52.32 H new ATOM 0 HE1 PHE A 33 6.317 3.401 -7.991 1.00 3.21 H new ATOM 0 HE2 PHE A 33 3.412 0.758 -6.334 1.00 3.42 H new ATOM 0 HZ PHE A 33 5.123 1.249 -8.036 1.00 10.22 H new ATOM 497 N THR A 34 2.563 6.135 -7.036 1.00 63.22 N ATOM 498 CA THR A 34 2.814 6.626 -8.385 1.00 14.44 C ATOM 499 C THR A 34 1.605 7.381 -8.928 1.00 44.30 C ATOM 500 O THR A 34 1.751 8.358 -9.663 1.00 55.04 O ATOM 501 CB THR A 34 3.160 5.474 -9.348 1.00 34.13 C ATOM 502 OG1 THR A 34 3.021 5.912 -10.704 1.00 35.44 O ATOM 503 CG2 THR A 34 2.258 4.274 -9.101 1.00 55.14 C ATOM 0 H THR A 34 1.755 5.517 -6.955 1.00 63.22 H new ATOM 0 HA THR A 34 3.665 7.304 -8.321 1.00 14.44 H new ATOM 0 HB THR A 34 4.193 5.175 -9.168 1.00 34.13 H new ATOM 0 HG1 THR A 34 3.882 5.827 -11.165 1.00 35.44 H new ATOM 0 HG21 THR A 34 2.520 3.473 -9.792 1.00 55.14 H new ATOM 0 HG22 THR A 34 2.388 3.926 -8.076 1.00 55.14 H new ATOM 0 HG23 THR A 34 1.218 4.562 -9.257 1.00 55.14 H new ATOM 511 N ASP A 35 0.413 6.923 -8.560 1.00 62.10 N ATOM 512 CA ASP A 35 -0.821 7.557 -9.008 1.00 60.14 C ATOM 513 C ASP A 35 -0.821 7.733 -10.524 1.00 4.40 C ATOM 514 O ASP A 35 -0.925 8.852 -11.030 1.00 10.24 O ATOM 515 CB ASP A 35 -1.000 8.913 -8.325 1.00 12.13 C ATOM 516 CG ASP A 35 -2.304 9.586 -8.708 1.00 1.02 C ATOM 517 OD1 ASP A 35 -3.250 8.870 -9.100 1.00 24.42 O ATOM 518 OD2 ASP A 35 -2.378 10.830 -8.616 1.00 11.03 O ATOM 0 H ASP A 35 0.276 6.115 -7.953 1.00 62.10 H new ATOM 0 HA ASP A 35 -1.654 6.909 -8.735 1.00 60.14 H new ATOM 0 HB2 ASP A 35 -0.967 8.779 -7.244 1.00 12.13 H new ATOM 0 HB3 ASP A 35 -0.167 9.563 -8.591 1.00 12.13 H new ATOM 522 N LYS A 36 -0.701 6.624 -11.244 1.00 11.20 N ATOM 523 CA LYS A 36 -0.688 6.654 -12.702 1.00 51.20 C ATOM 524 C LYS A 36 -2.105 6.765 -13.256 1.00 44.54 C ATOM 525 O LYS A 36 -2.336 7.437 -14.262 1.00 45.21 O ATOM 526 CB LYS A 36 -0.011 5.397 -13.253 1.00 22.43 C ATOM 527 CG LYS A 36 1.451 5.601 -13.610 1.00 63.10 C ATOM 528 CD LYS A 36 2.284 4.375 -13.277 1.00 13.01 C ATOM 529 CE LYS A 36 2.473 3.483 -14.495 1.00 21.53 C ATOM 530 NZ LYS A 36 3.730 3.805 -15.227 1.00 34.52 N1+ ATOM 0 H LYS A 36 -0.611 5.691 -10.841 1.00 11.20 H new ATOM 0 HA LYS A 36 -0.123 7.531 -13.017 1.00 51.20 H new ATOM 0 HB2 LYS A 36 -0.088 4.599 -12.514 1.00 22.43 H new ATOM 0 HB3 LYS A 36 -0.550 5.063 -14.140 1.00 22.43 H new ATOM 0 HG2 LYS A 36 1.539 5.823 -14.673 1.00 63.10 H new ATOM 0 HG3 LYS A 36 1.841 6.464 -13.070 1.00 63.10 H new ATOM 0 HD2 LYS A 36 3.257 4.687 -12.898 1.00 13.01 H new ATOM 0 HD3 LYS A 36 1.799 3.809 -12.482 1.00 13.01 H new ATOM 0 HE2 LYS A 36 2.492 2.439 -14.182 1.00 21.53 H new ATOM 0 HE3 LYS A 36 1.622 3.599 -15.166 1.00 21.53 H new ATOM 0 HZ1 LYS A 36 3.823 3.176 -16.050 1.00 34.52 H new ATOM 0 HZ2 LYS A 36 3.701 4.794 -15.548 1.00 34.52 H new ATOM 0 HZ3 LYS A 36 4.544 3.670 -14.594 1.00 34.52 H new ATOM 540 N ASP A 37 -3.049 6.106 -12.595 1.00 62.52 N ATOM 541 CA ASP A 37 -4.443 6.133 -13.021 1.00 25.51 C ATOM 542 C ASP A 37 -4.603 5.497 -14.399 1.00 22.44 C ATOM 543 O ASP A 37 -5.532 5.820 -15.139 1.00 53.00 O ATOM 544 CB ASP A 37 -4.963 7.570 -13.045 1.00 44.33 C ATOM 545 CG ASP A 37 -6.181 7.761 -12.165 1.00 14.51 C ATOM 546 OD1 ASP A 37 -7.188 7.056 -12.386 1.00 73.53 O ATOM 547 OD2 ASP A 37 -6.130 8.615 -11.255 1.00 61.31 O ATOM 0 H ASP A 37 -2.874 5.546 -11.761 1.00 62.52 H new ATOM 0 HA ASP A 37 -5.027 5.556 -12.305 1.00 25.51 H new ATOM 0 HB2 ASP A 37 -4.172 8.245 -12.717 1.00 44.33 H new ATOM 0 HB3 ASP A 37 -5.212 7.846 -14.070 1.00 44.33 H new ATOM 551 N LYS A 38 -3.690 4.593 -14.737 1.00 40.02 N ATOM 552 CA LYS A 38 -3.728 3.911 -16.025 1.00 32.32 C ATOM 553 C LYS A 38 -5.012 3.101 -16.173 1.00 71.43 C ATOM 554 O LYS A 38 -5.957 3.271 -15.403 1.00 42.12 O ATOM 555 CB LYS A 38 -2.513 2.993 -16.176 1.00 45.54 C ATOM 556 CG LYS A 38 -2.561 1.767 -15.281 1.00 32.21 C ATOM 557 CD LYS A 38 -1.995 2.061 -13.902 1.00 15.34 C ATOM 558 CE LYS A 38 -1.337 0.830 -13.297 1.00 14.44 C ATOM 559 NZ LYS A 38 -1.415 0.835 -11.809 1.00 22.11 N1+ ATOM 0 H LYS A 38 -2.914 4.315 -14.136 1.00 40.02 H new ATOM 0 HA LYS A 38 -3.703 4.667 -16.809 1.00 32.32 H new ATOM 0 HB2 LYS A 38 -2.438 2.671 -17.215 1.00 45.54 H new ATOM 0 HB3 LYS A 38 -1.610 3.560 -15.952 1.00 45.54 H new ATOM 0 HG2 LYS A 38 -3.591 1.424 -15.187 1.00 32.21 H new ATOM 0 HG3 LYS A 38 -1.996 0.957 -15.742 1.00 32.21 H new ATOM 0 HD2 LYS A 38 -1.266 2.868 -13.971 1.00 15.34 H new ATOM 0 HD3 LYS A 38 -2.793 2.408 -13.246 1.00 15.34 H new ATOM 0 HE2 LYS A 38 -1.821 -0.067 -13.683 1.00 14.44 H new ATOM 0 HE3 LYS A 38 -0.293 0.787 -13.606 1.00 14.44 H new ATOM 0 HZ1 LYS A 38 -1.430 -0.144 -11.459 1.00 22.11 H new ATOM 0 HZ2 LYS A 38 -0.587 1.329 -11.420 1.00 22.11 H new ATOM 0 HZ3 LYS A 38 -2.283 1.323 -11.508 1.00 22.11 H new ATOM 569 N ASP A 39 -5.037 2.219 -17.166 1.00 31.42 N ATOM 570 CA ASP A 39 -6.204 1.380 -17.414 1.00 32.22 C ATOM 571 C ASP A 39 -6.210 0.169 -16.485 1.00 4.41 C ATOM 572 O ASP A 39 -7.269 -0.328 -16.105 1.00 31.55 O ATOM 573 CB ASP A 39 -6.228 0.918 -18.872 1.00 3.52 C ATOM 574 CG ASP A 39 -7.617 0.520 -19.331 1.00 30.22 C ATOM 575 OD1 ASP A 39 -8.390 1.415 -19.733 1.00 64.31 O ATOM 576 OD2 ASP A 39 -7.930 -0.688 -19.288 1.00 74.02 O ATOM 0 H ASP A 39 -4.263 2.066 -17.812 1.00 31.42 H new ATOM 0 HA ASP A 39 -7.096 1.974 -17.215 1.00 32.22 H new ATOM 0 HB2 ASP A 39 -5.853 1.719 -19.510 1.00 3.52 H new ATOM 0 HB3 ASP A 39 -5.552 0.071 -18.993 1.00 3.52 H new ATOM 580 N ASN A 40 -5.020 -0.299 -16.124 1.00 71.53 N ATOM 581 CA ASN A 40 -4.888 -1.453 -15.241 1.00 51.22 C ATOM 582 C ASN A 40 -5.466 -2.705 -15.893 1.00 30.40 C ATOM 583 O ASN A 40 -6.657 -2.993 -15.764 1.00 22.32 O ATOM 584 CB ASN A 40 -5.592 -1.185 -13.910 1.00 12.13 C ATOM 585 CG ASN A 40 -5.420 0.247 -13.443 1.00 13.40 C ATOM 586 OD1 ASN A 40 -6.171 1.138 -13.845 1.00 75.23 O ATOM 587 ND2 ASN A 40 -4.430 0.477 -12.589 1.00 62.13 N ATOM 0 H ASN A 40 -4.133 0.103 -16.429 1.00 71.53 H new ATOM 0 HA ASN A 40 -3.827 -1.619 -15.056 1.00 51.22 H new ATOM 0 HB2 ASN A 40 -6.654 -1.405 -14.013 1.00 12.13 H new ATOM 0 HB3 ASN A 40 -5.198 -1.861 -13.151 1.00 12.13 H new ATOM 0 HD21 ASN A 40 -4.267 1.421 -12.239 1.00 62.13 H new ATOM 0 HD22 ASN A 40 -3.832 -0.291 -12.282 1.00 62.13 H new ATOM 593 N VAL A 41 -4.615 -3.449 -16.593 1.00 25.50 N ATOM 594 CA VAL A 41 -5.040 -4.672 -17.263 1.00 62.42 C ATOM 595 C VAL A 41 -4.772 -5.896 -16.394 1.00 42.44 C ATOM 596 O VAL A 41 -3.762 -5.965 -15.695 1.00 51.12 O ATOM 597 CB VAL A 41 -4.324 -4.849 -18.614 1.00 53.14 C ATOM 598 CG1 VAL A 41 -4.708 -6.175 -19.254 1.00 1.40 C ATOM 599 CG2 VAL A 41 -4.644 -3.687 -19.543 1.00 72.11 C ATOM 0 H VAL A 41 -3.627 -3.226 -16.711 1.00 25.50 H new ATOM 0 HA VAL A 41 -6.112 -4.581 -17.437 1.00 62.42 H new ATOM 0 HB VAL A 41 -3.249 -4.857 -18.436 1.00 53.14 H new ATOM 0 HG11 VAL A 41 -4.192 -6.282 -20.208 1.00 1.40 H new ATOM 0 HG12 VAL A 41 -4.423 -6.994 -18.594 1.00 1.40 H new ATOM 0 HG13 VAL A 41 -5.785 -6.201 -19.420 1.00 1.40 H new ATOM 0 HG21 VAL A 41 -4.129 -3.829 -20.493 1.00 72.11 H new ATOM 0 HG22 VAL A 41 -5.719 -3.645 -19.715 1.00 72.11 H new ATOM 0 HG23 VAL A 41 -4.313 -2.754 -19.087 1.00 72.11 H new ATOM 609 N ALA A 42 -5.685 -6.861 -16.444 1.00 25.21 N ATOM 610 CA ALA A 42 -5.546 -8.084 -15.663 1.00 54.43 C ATOM 611 C ALA A 42 -5.702 -9.318 -16.546 1.00 63.42 C ATOM 612 O ALA A 42 -6.295 -9.271 -17.624 1.00 4.22 O ATOM 613 CB ALA A 42 -6.567 -8.109 -14.535 1.00 22.11 C ATOM 0 H ALA A 42 -6.528 -6.819 -17.017 1.00 25.21 H new ATOM 0 HA ALA A 42 -4.545 -8.100 -15.233 1.00 54.43 H new ATOM 0 HB1 ALA A 42 -6.452 -9.028 -13.960 1.00 22.11 H new ATOM 0 HB2 ALA A 42 -6.409 -7.250 -13.882 1.00 22.11 H new ATOM 0 HB3 ALA A 42 -7.573 -8.067 -14.953 1.00 22.11 H new ATOM 619 N PRO A 43 -5.154 -10.451 -16.081 1.00 32.04 N ATOM 620 CA PRO A 43 -5.219 -11.720 -16.813 1.00 32.31 C ATOM 621 C PRO A 43 -6.629 -12.299 -16.847 1.00 1.13 C ATOM 622 O PRO A 43 -7.061 -12.847 -17.861 1.00 34.01 O ATOM 623 CB PRO A 43 -4.284 -12.635 -16.018 1.00 74.23 C ATOM 624 CG PRO A 43 -4.278 -12.069 -14.641 1.00 12.54 C ATOM 625 CD PRO A 43 -4.431 -10.582 -14.804 1.00 51.52 C ATOM 0 HA PRO A 43 -4.936 -11.602 -17.859 1.00 32.31 H new ATOM 0 HB2 PRO A 43 -4.642 -13.665 -16.021 1.00 74.23 H new ATOM 0 HB3 PRO A 43 -3.282 -12.645 -16.446 1.00 74.23 H new ATOM 0 HG2 PRO A 43 -5.092 -12.482 -14.046 1.00 12.54 H new ATOM 0 HG3 PRO A 43 -3.350 -12.311 -14.123 1.00 12.54 H new ATOM 0 HD2 PRO A 43 -4.991 -10.143 -13.978 1.00 51.52 H new ATOM 0 HD3 PRO A 43 -3.464 -10.080 -14.836 1.00 51.52 H new ATOM 630 N ARG A 44 -7.342 -12.173 -15.732 1.00 53.03 N ATOM 631 CA ARG A 44 -8.703 -12.685 -15.634 1.00 1.22 C ATOM 632 C ARG A 44 -9.702 -11.690 -16.218 1.00 63.13 C ATOM 633 O ARG A 44 -10.565 -12.056 -17.016 1.00 62.13 O ATOM 634 CB ARG A 44 -9.057 -12.981 -14.176 1.00 63.21 C ATOM 635 CG ARG A 44 -9.351 -14.448 -13.906 1.00 34.14 C ATOM 636 CD ARG A 44 -10.847 -14.708 -13.818 1.00 3.32 C ATOM 637 NE ARG A 44 -11.172 -15.685 -12.782 1.00 13.42 N ATOM 638 CZ ARG A 44 -12.330 -16.335 -12.721 1.00 44.42 C ATOM 639 NH1 ARG A 44 -13.267 -16.112 -13.632 1.00 42.15 N ATOM 640 NH2 ARG A 44 -12.550 -17.209 -11.748 1.00 14.44 N ATOM 0 H ARG A 44 -6.999 -11.721 -14.884 1.00 53.03 H new ATOM 0 HA ARG A 44 -8.758 -13.609 -16.209 1.00 1.22 H new ATOM 0 HB2 ARG A 44 -8.233 -12.661 -13.539 1.00 63.21 H new ATOM 0 HB3 ARG A 44 -9.927 -12.387 -13.894 1.00 63.21 H new ATOM 0 HG2 ARG A 44 -8.920 -15.059 -14.699 1.00 34.14 H new ATOM 0 HG3 ARG A 44 -8.872 -14.751 -12.975 1.00 34.14 H new ATOM 0 HD2 ARG A 44 -11.366 -13.772 -13.610 1.00 3.32 H new ATOM 0 HD3 ARG A 44 -11.210 -15.066 -14.781 1.00 3.32 H new ATOM 0 HE ARG A 44 -10.472 -15.879 -12.066 1.00 13.42 H new ATOM 0 HH11 ARG A 44 -13.100 -15.441 -14.382 1.00 42.15 H new ATOM 0 HH12 ARG A 44 -14.155 -16.612 -13.583 1.00 42.15 H new ATOM 0 HH21 ARG A 44 -11.831 -17.383 -11.046 1.00 14.44 H new ATOM 0 HH22 ARG A 44 -13.439 -17.708 -11.702 1.00 14.44 H new ATOM 651 N SER A 45 -9.578 -10.429 -15.814 1.00 71.23 N ATOM 652 CA SER A 45 -10.472 -9.381 -16.294 1.00 62.53 C ATOM 653 C SER A 45 -11.931 -9.784 -16.105 1.00 52.13 C ATOM 654 O SER A 45 -12.777 -9.517 -16.959 1.00 61.24 O ATOM 655 CB SER A 45 -10.199 -9.085 -17.770 1.00 32.22 C ATOM 656 OG SER A 45 -11.035 -8.045 -18.243 1.00 52.44 O ATOM 0 H SER A 45 -8.868 -10.109 -15.156 1.00 71.23 H new ATOM 0 HA SER A 45 -10.283 -8.480 -15.710 1.00 62.53 H new ATOM 0 HB2 SER A 45 -9.154 -8.804 -17.901 1.00 32.22 H new ATOM 0 HB3 SER A 45 -10.363 -9.986 -18.361 1.00 32.22 H new ATOM 0 HG SER A 45 -11.956 -8.207 -17.950 1.00 52.44 H new ATOM 661 N LYS A 46 -12.220 -10.427 -14.979 1.00 71.42 N ATOM 662 CA LYS A 46 -13.576 -10.867 -14.674 1.00 50.15 C ATOM 663 C LYS A 46 -13.953 -10.515 -13.239 1.00 73.12 C ATOM 664 O LYS A 46 -13.714 -11.295 -12.316 1.00 45.03 O ATOM 665 CB LYS A 46 -13.706 -12.377 -14.892 1.00 50.12 C ATOM 666 CG LYS A 46 -15.107 -12.909 -14.643 1.00 43.43 C ATOM 667 CD LYS A 46 -16.117 -12.282 -15.589 1.00 2.31 C ATOM 668 CE LYS A 46 -17.467 -12.978 -15.504 1.00 54.11 C ATOM 669 NZ LYS A 46 -18.430 -12.446 -16.507 1.00 1.21 N1+ ATOM 0 H LYS A 46 -11.532 -10.655 -14.261 1.00 71.42 H new ATOM 0 HA LYS A 46 -14.259 -10.349 -15.347 1.00 50.15 H new ATOM 0 HB2 LYS A 46 -13.413 -12.615 -15.915 1.00 50.12 H new ATOM 0 HB3 LYS A 46 -13.008 -12.892 -14.232 1.00 50.12 H new ATOM 0 HG2 LYS A 46 -15.114 -13.992 -14.768 1.00 43.43 H new ATOM 0 HG3 LYS A 46 -15.397 -12.705 -13.612 1.00 43.43 H new ATOM 0 HD2 LYS A 46 -16.235 -11.225 -15.348 1.00 2.31 H new ATOM 0 HD3 LYS A 46 -15.742 -12.336 -16.611 1.00 2.31 H new ATOM 0 HE2 LYS A 46 -17.334 -14.048 -15.661 1.00 54.11 H new ATOM 0 HE3 LYS A 46 -17.879 -12.851 -14.503 1.00 54.11 H new ATOM 0 HZ1 LYS A 46 -19.337 -12.946 -16.416 1.00 1.21 H new ATOM 0 HZ2 LYS A 46 -18.577 -11.430 -16.342 1.00 1.21 H new ATOM 0 HZ3 LYS A 46 -18.049 -12.590 -17.464 1.00 1.21 H new ATOM 679 N ILE A 47 -14.543 -9.339 -13.059 1.00 41.13 N ATOM 680 CA ILE A 47 -14.955 -8.886 -11.735 1.00 70.15 C ATOM 681 C ILE A 47 -16.474 -8.797 -11.634 1.00 25.15 C ATOM 682 O ILE A 47 -17.173 -8.754 -12.645 1.00 55.12 O ATOM 683 CB ILE A 47 -14.347 -7.512 -11.396 1.00 72.13 C ATOM 684 CG1 ILE A 47 -12.923 -7.411 -11.946 1.00 24.31 C ATOM 685 CG2 ILE A 47 -14.359 -7.286 -9.892 1.00 4.03 C ATOM 686 CD1 ILE A 47 -12.266 -6.075 -11.678 1.00 34.23 C ATOM 0 H ILE A 47 -14.747 -8.682 -13.812 1.00 41.13 H new ATOM 0 HA ILE A 47 -14.588 -9.622 -11.020 1.00 70.15 H new ATOM 0 HB ILE A 47 -14.952 -6.736 -11.865 1.00 72.13 H new ATOM 0 HG12 ILE A 47 -12.315 -8.201 -11.505 1.00 24.31 H new ATOM 0 HG13 ILE A 47 -12.944 -7.587 -13.021 1.00 24.31 H new ATOM 0 HG21 ILE A 47 -13.926 -6.311 -9.667 1.00 4.03 H new ATOM 0 HG22 ILE A 47 -15.386 -7.320 -9.527 1.00 4.03 H new ATOM 0 HG23 ILE A 47 -13.774 -8.064 -9.402 1.00 4.03 H new ATOM 0 HD11 ILE A 47 -11.259 -6.074 -12.096 1.00 34.23 H new ATOM 0 HD12 ILE A 47 -12.852 -5.282 -12.142 1.00 34.23 H new ATOM 0 HD13 ILE A 47 -12.213 -5.905 -10.603 1.00 34.23 H new ATOM 697 N SER A 48 -16.978 -8.768 -10.404 1.00 60.31 N ATOM 698 CA SER A 48 -18.415 -8.685 -10.168 1.00 74.25 C ATOM 699 C SER A 48 -18.717 -7.809 -8.957 1.00 11.44 C ATOM 700 O SER A 48 -19.180 -8.280 -7.917 1.00 70.35 O ATOM 701 CB SER A 48 -19.000 -10.084 -9.960 1.00 24.54 C ATOM 702 OG SER A 48 -20.348 -10.142 -10.392 1.00 35.42 O ATOM 0 H SER A 48 -16.413 -8.801 -9.556 1.00 60.31 H new ATOM 0 HA SER A 48 -18.877 -8.232 -11.045 1.00 74.25 H new ATOM 0 HB2 SER A 48 -18.407 -10.815 -10.509 1.00 24.54 H new ATOM 0 HB3 SER A 48 -18.941 -10.353 -8.905 1.00 24.54 H new ATOM 0 HG SER A 48 -20.943 -10.098 -9.614 1.00 35.42 H new ATOM 707 N PRO A 49 -18.451 -6.502 -9.093 1.00 45.13 N ATOM 708 CA PRO A 49 -18.687 -5.530 -8.021 1.00 73.32 C ATOM 709 C PRO A 49 -20.173 -5.301 -7.763 1.00 24.30 C ATOM 710 O PRO A 49 -20.613 -5.263 -6.614 1.00 44.12 O ATOM 711 CB PRO A 49 -18.033 -4.252 -8.551 1.00 0.24 C ATOM 712 CG PRO A 49 -18.056 -4.400 -10.032 1.00 63.11 C ATOM 713 CD PRO A 49 -17.899 -5.871 -10.304 1.00 10.34 C ATOM 0 HA PRO A 49 -18.282 -5.868 -7.067 1.00 73.32 H new ATOM 0 HB2 PRO A 49 -18.582 -3.366 -8.233 1.00 0.24 H new ATOM 0 HB3 PRO A 49 -17.014 -4.146 -8.180 1.00 0.24 H new ATOM 0 HG2 PRO A 49 -18.991 -4.024 -10.447 1.00 63.11 H new ATOM 0 HG3 PRO A 49 -17.250 -3.830 -10.494 1.00 63.11 H new ATOM 0 HD2 PRO A 49 -18.442 -6.175 -11.199 1.00 10.34 H new ATOM 0 HD3 PRO A 49 -16.855 -6.142 -10.458 1.00 10.34 H new ATOM 718 N GLN A 50 -20.938 -5.149 -8.838 1.00 12.20 N ATOM 719 CA GLN A 50 -22.375 -4.923 -8.727 1.00 20.14 C ATOM 720 C GLN A 50 -22.667 -3.676 -7.899 1.00 71.44 C ATOM 721 O GLN A 50 -23.752 -3.532 -7.338 1.00 14.50 O ATOM 722 CB GLN A 50 -23.056 -6.139 -8.097 1.00 71.42 C ATOM 723 CG GLN A 50 -23.539 -7.161 -9.114 1.00 22.21 C ATOM 724 CD GLN A 50 -22.447 -8.127 -9.532 1.00 54.55 C ATOM 725 OE1 GLN A 50 -22.344 -9.233 -9.001 1.00 11.04 O ATOM 726 NE2 GLN A 50 -21.626 -7.714 -10.491 1.00 53.32 N ATOM 0 H GLN A 50 -20.588 -5.178 -9.796 1.00 12.20 H new ATOM 0 HA GLN A 50 -22.773 -4.772 -9.731 1.00 20.14 H new ATOM 0 HB2 GLN A 50 -22.358 -6.622 -7.413 1.00 71.42 H new ATOM 0 HB3 GLN A 50 -23.905 -5.802 -7.502 1.00 71.42 H new ATOM 0 HG2 GLN A 50 -24.373 -7.722 -8.692 1.00 22.21 H new ATOM 0 HG3 GLN A 50 -23.917 -6.642 -9.995 1.00 22.21 H new ATOM 0 HE21 GLN A 50 -21.748 -6.789 -10.903 1.00 53.32 H new ATOM 0 HE22 GLN A 50 -20.874 -8.322 -10.815 1.00 53.32 H new ATOM 733 N GLY A 51 -21.691 -2.777 -7.827 1.00 62.10 N ATOM 734 CA GLY A 51 -21.862 -1.554 -7.065 1.00 13.31 C ATOM 735 C GLY A 51 -22.058 -0.340 -7.953 1.00 31.44 C ATOM 736 O GLY A 51 -21.263 0.599 -7.916 1.00 3.01 O ATOM 0 H GLY A 51 -20.784 -2.874 -8.283 1.00 62.10 H new ATOM 0 HA2 GLY A 51 -22.722 -1.659 -6.403 1.00 13.31 H new ATOM 0 HA3 GLY A 51 -20.989 -1.399 -6.431 1.00 13.31 H new ATOM 740 N TYR A 52 -23.117 -0.360 -8.754 1.00 42.21 N ATOM 741 CA TYR A 52 -23.413 0.745 -9.658 1.00 65.15 C ATOM 742 C TYR A 52 -24.773 1.359 -9.343 1.00 74.33 C ATOM 743 O TYR A 52 -25.449 0.889 -8.429 1.00 43.53 O ATOM 744 CB TYR A 52 -23.380 0.266 -11.111 1.00 3.34 C ATOM 745 CG TYR A 52 -22.143 -0.530 -11.458 1.00 44.42 C ATOM 746 CD1 TYR A 52 -22.111 -1.909 -11.300 1.00 2.25 C ATOM 747 CD2 TYR A 52 -21.004 0.100 -11.948 1.00 52.12 C ATOM 748 CE1 TYR A 52 -20.982 -2.639 -11.616 1.00 33.31 C ATOM 749 CE2 TYR A 52 -19.871 -0.623 -12.268 1.00 2.21 C ATOM 750 CZ TYR A 52 -19.865 -1.991 -12.100 1.00 71.44 C ATOM 751 OH TYR A 52 -18.738 -2.715 -12.418 1.00 33.31 O ATOM 0 H TYR A 52 -23.785 -1.130 -8.796 1.00 42.21 H new ATOM 0 HA TYR A 52 -22.649 1.510 -9.517 1.00 65.15 H new ATOM 0 HB2 TYR A 52 -24.261 -0.346 -11.303 1.00 3.34 H new ATOM 0 HB3 TYR A 52 -23.442 1.131 -11.771 1.00 3.34 H new ATOM 0 HD1 TYR A 52 -22.985 -2.420 -10.923 1.00 2.25 H new ATOM 0 HD2 TYR A 52 -21.005 1.172 -12.081 1.00 52.12 H new ATOM 0 HE1 TYR A 52 -20.974 -3.711 -11.485 1.00 33.31 H new ATOM 0 HE2 TYR A 52 -18.995 -0.119 -12.648 1.00 2.21 H new ATOM 0 HH TYR A 52 -18.041 -2.109 -12.746 1.00 33.31 H new HETATM 760 N NH2 A 53 -25.140 2.383 -10.099 1.00 2.04 N TER 763 NH2 A 53