USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 493 hydrogens (0 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 103 CYS SG : rot -81:sc= 0.123! USER MOD Set 1.2: A 105 ASN :FLIP amide:sc= -1.48 F(o=-6.3!,f=3) USER MOD Set 1.3: A 106 CYS SG : rot 63:sc= 0.713 USER MOD Set 1.4: A 108 LYS NZ :NH3+ -150:sc= 1.26 (180deg=-3.49!) USER MOD Set 1.5: A 136 CYS SG : rot -106:sc= 1.67 USER MOD Set 1.6: A 139 CYS SG : rot 97:sc= 0.661 USER MOD Set 2.1: A 81 TYR OH : rot 180:sc= -0.0079 USER MOD Set 2.2: A 91 GLN :FLIP amide:sc= 0.942 F(o=-2.4,f=0.11) USER MOD Set 2.3: A 127 ASN :FLIP amide:sc= -0.824 F(o=-2.4!,f=0.11) USER MOD Single : A 82 SER OG : rot 48:sc= 1.21 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 THR OG1 : rot 180:sc= -0.0772 USER MOD Single : A 90 GLN :FLIP amide:sc= -0.739 F(o=-1.4,f=-0.74) USER MOD Single : A 92 TYR OH : rot -148:sc= 0.746 USER MOD Single : A 93 ASN :FLIP amide:sc= -0.038 F(o=-1,f=-0.038) USER MOD Single : A 94 LYS NZ :NH3+ -170:sc= 1.23 (180deg=1.02) USER MOD Single : A 97 SER OG : rot 105:sc= 0.139 USER MOD Single : A 107 GLN : amide:sc= -0.339 X(o=-0.34,f=0) USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 115 LYS NZ :NH3+ -173:sc= 1.19 (180deg=0.915) USER MOD Single : A 116 GLN :FLIP amide:sc= -1.57 F(o=-7.8!,f=-1.6) USER MOD Single : A 118 HIS : no HE2:sc= -3.2! C(o=-3.2!,f=-7.6!) USER MOD Single : A 121 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0367) USER MOD Single : A 122 LYS NZ :NH3+ 167:sc= 1.14 (180deg=0.853) USER MOD Single : A 123 GLN : amide:sc= -1.23 K(o=-1.2,f=-3.2!) USER MOD Single : A 126 HIS :FLIP no HD1:sc= -0.124 F(o=-1.8,f=-0.12) USER MOD Single : A 133 THR OG1 : rot 69:sc= -6.03! USER MOD Single : A 137 MET CE :methyl -155:sc= -0.17 (180deg=-0.84) USER MOD Single : A 138 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.179 4.141 -5.738 1.00 0.00 N ATOM 49 CA TYR A 81 53.631 5.505 -5.906 1.00 0.00 C ATOM 50 C TYR A 81 54.778 5.746 -4.956 1.00 0.00 C ATOM 51 O TYR A 81 55.121 4.864 -4.191 1.00 0.00 O ATOM 52 CB TYR A 81 52.479 6.473 -5.576 1.00 0.00 C ATOM 53 CG TYR A 81 51.688 6.047 -4.348 1.00 0.00 C ATOM 54 CD1 TYR A 81 52.165 6.244 -3.056 1.00 0.00 C ATOM 55 CD2 TYR A 81 50.476 5.411 -4.499 1.00 0.00 C ATOM 56 CE1 TYR A 81 51.443 5.824 -1.965 1.00 0.00 C ATOM 57 CE2 TYR A 81 49.752 4.989 -3.425 1.00 0.00 C ATOM 58 CZ TYR A 81 50.238 5.197 -2.148 1.00 0.00 C ATOM 59 OH TYR A 81 49.509 4.796 -1.051 1.00 0.00 O ATOM 0 HA TYR A 81 53.952 5.671 -6.934 1.00 0.00 H new ATOM 0 HB2 TYR A 81 52.884 7.472 -5.414 1.00 0.00 H new ATOM 0 HB3 TYR A 81 51.807 6.537 -6.432 1.00 0.00 H new ATOM 0 HD1 TYR A 81 53.116 6.734 -2.909 1.00 0.00 H new ATOM 0 HD2 TYR A 81 50.090 5.243 -5.493 1.00 0.00 H new ATOM 0 HE1 TYR A 81 51.823 5.987 -0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 81 48.803 4.494 -3.571 1.00 0.00 H new ATOM 0 HH TYR A 81 48.679 4.368 -1.348 1.00 0.00 H new ATOM 69 N SER A 82 55.344 6.911 -4.977 1.00 0.00 N ATOM 70 CA SER A 82 56.392 7.240 -4.052 1.00 0.00 C ATOM 71 C SER A 82 55.747 7.724 -2.743 1.00 0.00 C ATOM 72 O SER A 82 54.682 8.354 -2.772 1.00 0.00 O ATOM 73 CB SER A 82 57.286 8.332 -4.636 1.00 0.00 C ATOM 74 OG SER A 82 58.353 8.679 -3.748 1.00 0.00 O ATOM 0 H SER A 82 55.099 7.657 -5.627 1.00 0.00 H new ATOM 0 HA SER A 82 57.010 6.363 -3.860 1.00 0.00 H new ATOM 0 HB2 SER A 82 57.700 7.993 -5.586 1.00 0.00 H new ATOM 0 HB3 SER A 82 56.687 9.218 -4.847 1.00 0.00 H new ATOM 0 HG SER A 82 58.791 7.863 -3.428 1.00 0.00 H new ATOM 80 N LEU A 83 56.376 7.459 -1.615 1.00 0.00 N ATOM 81 CA LEU A 83 55.802 7.838 -0.339 1.00 0.00 C ATOM 82 C LEU A 83 56.905 7.963 0.694 1.00 0.00 C ATOM 83 O LEU A 83 58.065 7.601 0.430 1.00 0.00 O ATOM 84 CB LEU A 83 54.848 6.726 0.126 1.00 0.00 C ATOM 85 CG LEU A 83 53.828 7.066 1.259 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.745 7.997 0.804 1.00 0.00 C ATOM 87 CD2 LEU A 83 53.258 5.827 1.859 1.00 0.00 C ATOM 0 H LEU A 83 57.278 6.986 -1.555 1.00 0.00 H new ATOM 0 HA LEU A 83 55.274 8.785 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 83 54.283 6.385 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 83 55.454 5.885 0.462 1.00 0.00 H new ATOM 0 HG LEU A 83 54.386 7.594 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 83 52.066 8.198 1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 83 53.189 8.933 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 83 52.192 7.539 -0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.551 6.095 2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.743 5.253 1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 83 54.062 5.225 2.284 1.00 0.00 H new ATOM 99 N TYR A 84 56.546 8.505 1.818 1.00 0.00 N ATOM 100 CA TYR A 84 57.360 8.516 3.001 1.00 0.00 C ATOM 101 C TYR A 84 57.166 7.216 3.705 1.00 0.00 C ATOM 102 O TYR A 84 56.033 6.825 4.012 1.00 0.00 O ATOM 103 CB TYR A 84 56.947 9.670 3.898 1.00 0.00 C ATOM 104 CG TYR A 84 57.889 10.831 3.882 1.00 0.00 C ATOM 105 CD1 TYR A 84 58.518 11.231 2.720 1.00 0.00 C ATOM 106 CD2 TYR A 84 58.163 11.511 5.046 1.00 0.00 C ATOM 107 CE1 TYR A 84 59.416 12.289 2.725 1.00 0.00 C ATOM 108 CE2 TYR A 84 59.048 12.567 5.073 1.00 0.00 C ATOM 109 CZ TYR A 84 59.678 12.953 3.914 1.00 0.00 C ATOM 110 OH TYR A 84 60.567 14.006 3.937 1.00 0.00 O ATOM 0 H TYR A 84 55.646 8.969 1.944 1.00 0.00 H new ATOM 0 HA TYR A 84 58.411 8.646 2.742 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.959 10.015 3.594 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.856 9.305 4.921 1.00 0.00 H new ATOM 0 HD1 TYR A 84 58.309 10.714 1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.673 11.210 5.960 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.906 12.592 1.812 1.00 0.00 H new ATOM 0 HE2 TYR A 84 59.245 13.088 5.998 1.00 0.00 H new ATOM 0 HH TYR A 84 60.633 14.358 4.849 1.00 0.00 H new ATOM 120 N GLY A 85 58.258 6.532 3.943 1.00 0.00 N ATOM 121 CA GLY A 85 58.199 5.242 4.554 1.00 0.00 C ATOM 122 C GLY A 85 57.601 5.217 5.870 1.00 0.00 C ATOM 123 O GLY A 85 56.888 4.288 6.197 1.00 0.00 O ATOM 0 H GLY A 85 59.199 6.855 3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 85 57.636 4.573 3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 85 59.211 4.843 4.623 1.00 0.00 H new ATOM 127 N THR A 86 57.914 6.198 6.622 1.00 0.00 N ATOM 128 CA THR A 86 57.371 6.426 7.968 1.00 0.00 C ATOM 129 C THR A 86 55.816 6.170 8.011 1.00 0.00 C ATOM 130 O THR A 86 55.273 5.738 9.023 1.00 0.00 O ATOM 131 CB THR A 86 57.690 7.902 8.402 1.00 0.00 C ATOM 132 OG1 THR A 86 57.101 8.242 9.662 1.00 0.00 O ATOM 133 CG2 THR A 86 57.212 8.865 7.357 1.00 0.00 C ATOM 0 H THR A 86 58.582 6.914 6.336 1.00 0.00 H new ATOM 0 HA THR A 86 57.838 5.724 8.659 1.00 0.00 H new ATOM 0 HB THR A 86 58.772 7.971 8.510 1.00 0.00 H new ATOM 0 HG1 THR A 86 57.328 9.168 9.890 1.00 0.00 H new ATOM 0 HG21 THR A 86 57.439 9.884 7.670 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.714 8.655 6.412 1.00 0.00 H new ATOM 0 HG23 THR A 86 56.135 8.757 7.228 1.00 0.00 H new ATOM 141 N THR A 87 55.146 6.401 6.880 1.00 0.00 N ATOM 142 CA THR A 87 53.727 6.257 6.755 1.00 0.00 C ATOM 143 C THR A 87 53.316 4.834 6.222 1.00 0.00 C ATOM 144 O THR A 87 52.177 4.480 6.271 1.00 0.00 O ATOM 145 CB THR A 87 53.226 7.329 5.769 1.00 0.00 C ATOM 146 OG1 THR A 87 54.059 8.491 5.899 1.00 0.00 O ATOM 147 CG2 THR A 87 51.798 7.736 6.095 1.00 0.00 C ATOM 0 H THR A 87 55.601 6.699 6.017 1.00 0.00 H new ATOM 0 HA THR A 87 53.279 6.376 7.742 1.00 0.00 H new ATOM 0 HB THR A 87 53.262 6.922 4.759 1.00 0.00 H new ATOM 0 HG1 THR A 87 53.754 9.183 5.276 1.00 0.00 H new ATOM 0 HG21 THR A 87 51.465 8.494 5.386 1.00 0.00 H new ATOM 0 HG22 THR A 87 51.147 6.865 6.027 1.00 0.00 H new ATOM 0 HG23 THR A 87 51.757 8.142 7.106 1.00 0.00 H new ATOM 155 N LEU A 88 54.259 4.039 5.733 1.00 0.00 N ATOM 156 CA LEU A 88 53.988 2.720 5.070 1.00 0.00 C ATOM 157 C LEU A 88 53.131 1.717 5.838 1.00 0.00 C ATOM 158 O LEU A 88 52.546 0.810 5.228 1.00 0.00 O ATOM 159 CB LEU A 88 55.290 2.074 4.763 1.00 0.00 C ATOM 160 CG LEU A 88 55.771 2.093 3.342 1.00 0.00 C ATOM 161 CD1 LEU A 88 55.105 1.014 2.584 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.449 3.397 2.696 1.00 0.00 C ATOM 0 H LEU A 88 55.251 4.272 5.774 1.00 0.00 H new ATOM 0 HA LEU A 88 53.397 2.974 4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 88 56.052 2.551 5.379 1.00 0.00 H new ATOM 0 HB3 LEU A 88 55.229 1.033 5.080 1.00 0.00 H new ATOM 0 HG LEU A 88 56.851 1.949 3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 88 55.453 1.026 1.551 1.00 0.00 H new ATOM 0 HD12 LEU A 88 55.343 0.051 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 88 54.026 1.167 2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.806 3.391 1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.370 3.551 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.935 4.204 3.244 1.00 0.00 H new ATOM 174 N GLU A 89 53.058 1.849 7.125 1.00 0.00 N ATOM 175 CA GLU A 89 52.316 0.910 7.930 1.00 0.00 C ATOM 176 C GLU A 89 50.811 0.960 7.636 1.00 0.00 C ATOM 177 O GLU A 89 50.135 -0.070 7.628 1.00 0.00 O ATOM 178 CB GLU A 89 52.664 1.082 9.401 1.00 0.00 C ATOM 179 CG GLU A 89 54.110 0.674 9.734 1.00 0.00 C ATOM 180 CD GLU A 89 54.511 1.071 11.120 1.00 0.00 C ATOM 181 OE1 GLU A 89 54.167 0.356 12.080 1.00 0.00 O ATOM 182 OE2 GLU A 89 55.160 2.123 11.288 1.00 0.00 O ATOM 0 H GLU A 89 53.504 2.601 7.651 1.00 0.00 H new ATOM 0 HA GLU A 89 52.618 -0.101 7.655 1.00 0.00 H new ATOM 0 HB2 GLU A 89 52.513 2.124 9.684 1.00 0.00 H new ATOM 0 HB3 GLU A 89 51.978 0.486 10.002 1.00 0.00 H new ATOM 0 HG2 GLU A 89 54.214 -0.405 9.624 1.00 0.00 H new ATOM 0 HG3 GLU A 89 54.789 1.135 9.016 1.00 0.00 H new ATOM 189 N GLN A 90 50.322 2.135 7.306 1.00 0.00 N ATOM 190 CA GLN A 90 48.906 2.326 6.957 1.00 0.00 C ATOM 191 C GLN A 90 48.618 1.871 5.575 1.00 0.00 C ATOM 192 O GLN A 90 47.543 1.383 5.260 1.00 0.00 O ATOM 193 CB GLN A 90 48.545 3.796 7.151 1.00 0.00 C ATOM 194 CG GLN A 90 49.368 4.893 6.422 1.00 0.00 C ATOM 195 CD GLN A 90 49.240 5.043 4.893 1.00 0.00 C ATOM 196 OE1 GLN A 90 50.373 5.358 4.260 1.00 0.00 O flip ATOM 197 NE2 GLN A 90 48.191 4.812 4.305 1.00 0.00 N flip ATOM 0 H GLN A 90 50.879 2.988 7.268 1.00 0.00 H new ATOM 0 HA GLN A 90 48.289 1.715 7.615 1.00 0.00 H new ATOM 0 HB2 GLN A 90 47.504 3.918 6.853 1.00 0.00 H new ATOM 0 HB3 GLN A 90 48.597 4.006 8.219 1.00 0.00 H new ATOM 0 HG2 GLN A 90 49.103 5.852 6.868 1.00 0.00 H new ATOM 0 HG3 GLN A 90 50.420 4.717 6.647 1.00 0.00 H new ATOM 0 HE21 GLN A 90 47.351 4.575 4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 90 48.157 4.856 3.287 1.00 0.00 H new ATOM 206 N GLN A 91 49.605 2.016 4.810 1.00 0.00 N ATOM 207 CA GLN A 91 49.571 1.808 3.366 1.00 0.00 C ATOM 208 C GLN A 91 49.212 0.359 2.941 1.00 0.00 C ATOM 209 O GLN A 91 48.131 0.119 2.404 1.00 0.00 O ATOM 210 CB GLN A 91 50.899 2.276 2.759 1.00 0.00 C ATOM 211 CG GLN A 91 50.761 3.023 1.444 1.00 0.00 C ATOM 212 CD GLN A 91 50.373 2.162 0.274 1.00 0.00 C ATOM 213 OE1 GLN A 91 51.344 1.742 -0.473 1.00 0.00 O flip ATOM 214 NE2 GLN A 91 49.197 1.932 0.008 1.00 0.00 N flip ATOM 0 H GLN A 91 50.525 2.297 5.151 1.00 0.00 H new ATOM 0 HA GLN A 91 48.754 2.411 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 91 51.405 2.921 3.477 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.539 1.408 2.604 1.00 0.00 H new ATOM 0 HG2 GLN A 91 50.015 3.808 1.564 1.00 0.00 H new ATOM 0 HG3 GLN A 91 51.708 3.514 1.219 1.00 0.00 H new ATOM 0 HE21 GLN A 91 48.458 2.279 0.620 1.00 0.00 H new ATOM 0 HE22 GLN A 91 48.958 1.394 -0.825 1.00 0.00 H new ATOM 223 N TYR A 92 50.086 -0.589 3.205 1.00 0.00 N ATOM 224 CA TYR A 92 49.884 -1.952 2.703 1.00 0.00 C ATOM 225 C TYR A 92 49.049 -2.845 3.599 1.00 0.00 C ATOM 226 O TYR A 92 48.423 -3.783 3.103 1.00 0.00 O ATOM 227 CB TYR A 92 51.202 -2.654 2.512 1.00 0.00 C ATOM 228 CG TYR A 92 51.988 -2.179 1.367 1.00 0.00 C ATOM 229 CD1 TYR A 92 52.651 -1.004 1.437 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.087 -2.927 0.201 1.00 0.00 C ATOM 231 CE1 TYR A 92 53.391 -0.558 0.404 1.00 0.00 C ATOM 232 CE2 TYR A 92 52.841 -2.483 -0.827 1.00 0.00 C ATOM 233 CZ TYR A 92 53.494 -1.287 -0.712 1.00 0.00 C ATOM 234 OH TYR A 92 54.258 -0.831 -1.719 1.00 0.00 O ATOM 0 H TYR A 92 50.934 -0.455 3.755 1.00 0.00 H new ATOM 0 HA TYR A 92 49.347 -1.806 1.766 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.796 -2.535 3.418 1.00 0.00 H new ATOM 0 HB3 TYR A 92 51.016 -3.721 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 92 52.586 -0.412 2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 92 51.560 -3.866 0.117 1.00 0.00 H new ATOM 0 HE1 TYR A 92 53.902 0.390 0.477 1.00 0.00 H new ATOM 0 HE2 TYR A 92 52.928 -3.067 -1.732 1.00 0.00 H new ATOM 0 HH TYR A 92 53.880 -1.123 -2.575 1.00 0.00 H new ATOM 244 N ASN A 93 49.087 -2.577 4.937 1.00 0.00 N ATOM 245 CA ASN A 93 48.528 -3.499 6.020 1.00 0.00 C ATOM 246 C ASN A 93 49.515 -4.633 6.261 1.00 0.00 C ATOM 247 O ASN A 93 49.363 -5.480 7.142 1.00 0.00 O ATOM 248 CB ASN A 93 47.144 -4.071 5.695 1.00 0.00 C ATOM 249 CG ASN A 93 46.024 -3.030 5.677 1.00 0.00 C ATOM 250 OD1 ASN A 93 46.097 -2.032 6.539 1.00 0.00 O flip ATOM 251 ND2 ASN A 93 45.068 -3.151 4.908 1.00 0.00 N flip ATOM 0 H ASN A 93 49.500 -1.724 5.313 1.00 0.00 H new ATOM 0 HA ASN A 93 48.398 -2.893 6.917 1.00 0.00 H new ATOM 0 HB2 ASN A 93 47.185 -4.561 4.722 1.00 0.00 H new ATOM 0 HB3 ASN A 93 46.899 -4.839 6.429 1.00 0.00 H new ATOM 0 HD21 ASN A 93 45.037 -3.931 4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 93 44.308 -2.471 4.928 1.00 0.00 H new ATOM 258 N LYS A 94 50.509 -4.581 5.465 1.00 0.00 N ATOM 259 CA LYS A 94 51.650 -5.425 5.404 1.00 0.00 C ATOM 260 C LYS A 94 52.791 -4.430 5.443 1.00 0.00 C ATOM 261 O LYS A 94 53.238 -3.930 4.425 1.00 0.00 O ATOM 262 CB LYS A 94 51.561 -6.130 4.063 1.00 0.00 C ATOM 263 CG LYS A 94 52.784 -6.804 3.459 1.00 0.00 C ATOM 264 CD LYS A 94 53.112 -8.106 4.112 1.00 0.00 C ATOM 265 CE LYS A 94 53.920 -8.997 3.200 1.00 0.00 C ATOM 266 NZ LYS A 94 54.232 -10.284 3.830 1.00 0.00 N ATOM 0 H LYS A 94 50.554 -3.857 4.748 1.00 0.00 H new ATOM 0 HA LYS A 94 51.754 -6.179 6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 94 50.786 -6.891 4.151 1.00 0.00 H new ATOM 0 HB3 LYS A 94 51.207 -5.397 3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 94 52.613 -6.970 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 94 53.640 -6.135 3.544 1.00 0.00 H new ATOM 0 HD2 LYS A 94 53.670 -7.923 5.030 1.00 0.00 H new ATOM 0 HD3 LYS A 94 52.190 -8.614 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 94 53.367 -9.169 2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 94 54.847 -8.492 2.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 54.924 -10.797 3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 54.630 -10.120 4.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 53.363 -10.849 3.913 1.00 0.00 H new ATOM 280 N PRO A 95 53.155 -4.005 6.629 1.00 0.00 N ATOM 281 CA PRO A 95 54.116 -2.938 6.795 1.00 0.00 C ATOM 282 C PRO A 95 55.512 -3.400 6.491 1.00 0.00 C ATOM 283 O PRO A 95 55.715 -4.539 6.225 1.00 0.00 O ATOM 284 CB PRO A 95 53.986 -2.570 8.269 1.00 0.00 C ATOM 285 CG PRO A 95 53.510 -3.820 8.934 1.00 0.00 C ATOM 286 CD PRO A 95 52.684 -4.550 7.912 1.00 0.00 C ATOM 0 HA PRO A 95 53.929 -2.102 6.120 1.00 0.00 H new ATOM 0 HB2 PRO A 95 54.941 -2.242 8.680 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.279 -1.752 8.412 1.00 0.00 H new ATOM 0 HG2 PRO A 95 54.351 -4.430 9.263 1.00 0.00 H new ATOM 0 HG3 PRO A 95 52.918 -3.589 9.820 1.00 0.00 H new ATOM 0 HD2 PRO A 95 52.837 -5.628 7.969 1.00 0.00 H new ATOM 0 HD3 PRO A 95 51.619 -4.371 8.056 1.00 0.00 H new ATOM 294 N LEU A 96 56.463 -2.502 6.574 1.00 0.00 N ATOM 295 CA LEU A 96 57.889 -2.796 6.372 1.00 0.00 C ATOM 296 C LEU A 96 58.319 -3.961 7.223 1.00 0.00 C ATOM 297 O LEU A 96 59.085 -4.776 6.806 1.00 0.00 O ATOM 298 CB LEU A 96 58.680 -1.580 6.762 1.00 0.00 C ATOM 299 CG LEU A 96 58.497 -0.407 5.860 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.578 0.554 6.462 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.793 0.225 5.520 1.00 0.00 C ATOM 0 H LEU A 96 56.279 -1.522 6.788 1.00 0.00 H new ATOM 0 HA LEU A 96 58.061 -3.052 5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.401 -1.290 7.775 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.738 -1.842 6.786 1.00 0.00 H new ATOM 0 HG LEU A 96 58.061 -0.761 4.926 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.453 1.406 5.793 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.612 0.078 6.628 1.00 0.00 H new ATOM 0 HD13 LEU A 96 57.982 0.897 7.414 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.621 1.076 4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.282 0.565 6.433 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.431 -0.501 5.016 1.00 0.00 H new ATOM 313 N SER A 97 57.751 -4.050 8.391 1.00 0.00 N ATOM 314 CA SER A 97 58.004 -5.106 9.331 1.00 0.00 C ATOM 315 C SER A 97 57.649 -6.498 8.727 1.00 0.00 C ATOM 316 O SER A 97 58.165 -7.531 9.154 1.00 0.00 O ATOM 317 CB SER A 97 57.108 -4.809 10.511 1.00 0.00 C ATOM 318 OG SER A 97 57.062 -3.397 10.714 1.00 0.00 O ATOM 0 H SER A 97 57.074 -3.365 8.728 1.00 0.00 H new ATOM 0 HA SER A 97 59.058 -5.147 9.607 1.00 0.00 H new ATOM 0 HB2 SER A 97 56.105 -5.196 10.330 1.00 0.00 H new ATOM 0 HB3 SER A 97 57.485 -5.306 11.405 1.00 0.00 H new ATOM 0 HG SER A 97 56.202 -3.049 10.397 1.00 0.00 H new ATOM 324 N ASP A 98 56.786 -6.496 7.721 1.00 0.00 N ATOM 325 CA ASP A 98 56.285 -7.714 7.118 1.00 0.00 C ATOM 326 C ASP A 98 56.595 -7.766 5.598 1.00 0.00 C ATOM 327 O ASP A 98 56.748 -8.844 5.007 1.00 0.00 O ATOM 328 CB ASP A 98 54.756 -7.740 7.299 1.00 0.00 C ATOM 329 CG ASP A 98 54.142 -9.128 7.153 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.669 -9.972 6.412 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.122 -9.403 7.817 1.00 0.00 O ATOM 0 H ASP A 98 56.415 -5.644 7.301 1.00 0.00 H new ATOM 0 HA ASP A 98 56.767 -8.566 7.598 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.510 -7.346 8.285 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.301 -7.073 6.566 1.00 0.00 H new ATOM 336 N LEU A 99 56.725 -6.609 4.985 1.00 0.00 N ATOM 337 CA LEU A 99 56.746 -6.494 3.552 1.00 0.00 C ATOM 338 C LEU A 99 58.150 -6.778 3.009 1.00 0.00 C ATOM 339 O LEU A 99 59.142 -6.296 3.588 1.00 0.00 O ATOM 340 CB LEU A 99 56.339 -5.055 3.191 1.00 0.00 C ATOM 341 CG LEU A 99 56.203 -4.700 1.707 1.00 0.00 C ATOM 342 CD1 LEU A 99 54.946 -5.292 1.124 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.227 -3.201 1.515 1.00 0.00 C ATOM 0 H LEU A 99 56.819 -5.719 5.475 1.00 0.00 H new ATOM 0 HA LEU A 99 56.059 -7.217 3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.384 -4.846 3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 99 57.073 -4.380 3.631 1.00 0.00 H new ATOM 0 HG LEU A 99 57.054 -5.128 1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.873 -5.025 0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 99 54.975 -6.377 1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 99 54.079 -4.902 1.657 1.00 0.00 H new ATOM 0 HD21 LEU A 99 56.129 -2.968 0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.399 -2.751 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 99 57.170 -2.801 1.889 1.00 0.00 H new ATOM 355 N LEU A 100 58.244 -7.569 1.931 1.00 0.00 N ATOM 356 CA LEU A 100 59.523 -7.770 1.275 1.00 0.00 C ATOM 357 C LEU A 100 59.839 -6.462 0.605 1.00 0.00 C ATOM 358 O LEU A 100 59.093 -5.962 -0.240 1.00 0.00 O ATOM 359 CB LEU A 100 59.506 -8.887 0.232 1.00 0.00 C ATOM 360 CG LEU A 100 60.875 -9.593 -0.115 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.727 -10.476 -1.333 1.00 0.00 C ATOM 362 CD2 LEU A 100 62.029 -8.623 -0.336 1.00 0.00 C ATOM 0 H LEU A 100 57.460 -8.067 1.509 1.00 0.00 H new ATOM 0 HA LEU A 100 60.267 -8.073 2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.811 -9.654 0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 100 59.098 -8.476 -0.691 1.00 0.00 H new ATOM 0 HG LEU A 100 61.124 -10.192 0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.682 -10.953 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 100 59.976 -11.241 -1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.417 -9.871 -2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 100 62.935 -9.182 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.790 -7.956 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 100 62.189 -8.035 0.568 1.00 0.00 H new ATOM 374 N ILE A 101 60.897 -5.926 0.987 1.00 0.00 N ATOM 375 CA ILE A 101 61.271 -4.642 0.621 1.00 0.00 C ATOM 376 C ILE A 101 62.726 -4.668 0.180 1.00 0.00 C ATOM 377 O ILE A 101 63.520 -5.378 0.767 1.00 0.00 O ATOM 378 CB ILE A 101 61.043 -3.834 1.880 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.808 -2.990 1.711 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.263 -3.013 2.298 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.249 -2.411 2.935 1.00 0.00 C ATOM 0 H ILE A 101 61.569 -6.390 1.598 1.00 0.00 H new ATOM 0 HA ILE A 101 60.715 -4.218 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 101 60.885 -4.528 2.706 1.00 0.00 H new ATOM 0 HG12 ILE A 101 60.040 -2.178 1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 101 59.038 -3.600 1.238 1.00 0.00 H new ATOM 0 HG21 ILE A 101 62.033 -2.457 3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.105 -3.680 2.483 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.522 -2.315 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.364 -1.825 2.689 1.00 0.00 H new ATOM 0 HD12 ILE A 101 58.975 -3.210 3.623 1.00 0.00 H new ATOM 0 HD13 ILE A 101 59.992 -1.766 3.405 1.00 0.00 H new ATOM 393 N ARG A 102 63.085 -3.935 -0.854 1.00 0.00 N ATOM 394 CA ARG A 102 64.461 -4.009 -1.364 1.00 0.00 C ATOM 395 C ARG A 102 64.971 -2.686 -1.782 1.00 0.00 C ATOM 396 O ARG A 102 64.210 -1.789 -2.022 1.00 0.00 O ATOM 397 CB ARG A 102 64.560 -4.976 -2.556 1.00 0.00 C ATOM 398 CG ARG A 102 64.218 -6.415 -2.258 1.00 0.00 C ATOM 399 CD ARG A 102 64.032 -7.230 -3.505 1.00 0.00 C ATOM 400 NE ARG A 102 63.884 -8.655 -3.208 1.00 0.00 N ATOM 401 CZ ARG A 102 64.046 -9.630 -4.104 1.00 0.00 C ATOM 402 NH1 ARG A 102 64.293 -9.334 -5.378 1.00 0.00 N ATOM 403 NH2 ARG A 102 63.963 -10.898 -3.724 1.00 0.00 N ATOM 0 H ARG A 102 62.470 -3.294 -1.355 1.00 0.00 H new ATOM 0 HA ARG A 102 65.072 -4.376 -0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.898 -4.620 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.576 -4.937 -2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 102 65.011 -6.856 -1.654 1.00 0.00 H new ATOM 0 HG3 ARG A 102 63.305 -6.453 -1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 102 63.151 -6.877 -4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 102 64.887 -7.084 -4.165 1.00 0.00 H new ATOM 0 HE ARG A 102 63.641 -8.920 -2.254 1.00 0.00 H new ATOM 0 HH11 ARG A 102 64.359 -8.359 -5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 102 64.416 -10.082 -6.061 1.00 0.00 H new ATOM 0 HH21 ARG A 102 63.776 -11.127 -2.748 1.00 0.00 H new ATOM 0 HH22 ARG A 102 64.087 -11.645 -4.408 1.00 0.00 H new ATOM 417 N CYS A 103 66.296 -2.576 -1.823 1.00 0.00 N ATOM 418 CA CYS A 103 66.950 -1.440 -2.344 1.00 0.00 C ATOM 419 C CYS A 103 66.477 -1.210 -3.803 1.00 0.00 C ATOM 420 O CYS A 103 66.147 -2.178 -4.502 1.00 0.00 O ATOM 421 CB CYS A 103 68.420 -1.692 -2.378 1.00 0.00 C ATOM 422 SG CYS A 103 69.333 -0.119 -2.420 1.00 0.00 S ATOM 0 H CYS A 103 66.930 -3.299 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 103 66.723 -0.575 -1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.717 -2.269 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.673 -2.290 -3.254 1.00 0.00 H new ATOM 0 HG CYS A 103 69.356 0.337 -3.637 1.00 0.00 H new ATOM 427 N ILE A 104 66.484 0.012 -4.277 1.00 0.00 N ATOM 428 CA ILE A 104 66.011 0.274 -5.614 1.00 0.00 C ATOM 429 C ILE A 104 67.103 0.040 -6.620 1.00 0.00 C ATOM 430 O ILE A 104 66.893 -0.479 -7.700 1.00 0.00 O ATOM 431 CB ILE A 104 65.377 1.689 -5.744 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.547 1.761 -6.982 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.416 2.777 -5.796 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.552 2.832 -6.911 1.00 0.00 C ATOM 0 H ILE A 104 66.808 0.832 -3.764 1.00 0.00 H new ATOM 0 HA ILE A 104 65.211 -0.434 -5.830 1.00 0.00 H new ATOM 0 HB ILE A 104 64.762 1.846 -4.858 1.00 0.00 H new ATOM 0 HG12 ILE A 104 65.194 1.923 -7.844 1.00 0.00 H new ATOM 0 HG13 ILE A 104 64.043 0.807 -7.137 1.00 0.00 H new ATOM 0 HG21 ILE A 104 65.924 3.746 -5.887 1.00 0.00 H new ATOM 0 HG22 ILE A 104 67.011 2.756 -4.883 1.00 0.00 H new ATOM 0 HG23 ILE A 104 67.066 2.618 -6.656 1.00 0.00 H new ATOM 0 HD11 ILE A 104 62.970 2.849 -7.832 1.00 0.00 H new ATOM 0 HD12 ILE A 104 62.888 2.656 -6.065 1.00 0.00 H new ATOM 0 HD13 ILE A 104 64.057 3.790 -6.783 1.00 0.00 H new ATOM 446 N ASN A 105 68.278 0.355 -6.201 1.00 0.00 N ATOM 447 CA ASN A 105 69.461 0.226 -6.987 1.00 0.00 C ATOM 448 C ASN A 105 70.143 -1.063 -6.663 1.00 0.00 C ATOM 449 O ASN A 105 70.850 -1.583 -7.484 1.00 0.00 O ATOM 450 CB ASN A 105 70.431 1.383 -6.713 1.00 0.00 C ATOM 451 CG ASN A 105 69.995 2.228 -5.640 1.00 0.00 C ATOM 452 OD1 ASN A 105 70.144 1.699 -4.528 1.00 0.00 O flip ATOM 453 ND2 ASN A 105 69.446 3.302 -5.818 1.00 0.00 N flip ATOM 0 H ASN A 105 68.451 0.724 -5.266 1.00 0.00 H new ATOM 0 HA ASN A 105 69.173 0.246 -8.038 1.00 0.00 H new ATOM 0 HB2 ASN A 105 71.415 0.978 -6.475 1.00 0.00 H new ATOM 0 HB3 ASN A 105 70.543 1.980 -7.618 1.00 0.00 H new ATOM 0 HD21 ASN A 105 69.358 3.679 -6.761 1.00 0.00 H new ATOM 0 HD22 ASN A 105 69.075 3.823 -5.023 1.00 0.00 H new ATOM 460 N CYS A 106 69.924 -1.621 -5.461 1.00 0.00 N ATOM 461 CA CYS A 106 70.595 -2.876 -5.180 1.00 0.00 C ATOM 462 C CYS A 106 69.740 -4.084 -5.507 1.00 0.00 C ATOM 463 O CYS A 106 70.267 -5.110 -5.918 1.00 0.00 O ATOM 464 CB CYS A 106 71.115 -3.066 -3.740 1.00 0.00 C ATOM 465 SG CYS A 106 72.463 -2.017 -3.177 1.00 0.00 S ATOM 0 H CYS A 106 69.329 -1.247 -4.722 1.00 0.00 H new ATOM 0 HA CYS A 106 71.461 -2.807 -5.838 1.00 0.00 H new ATOM 0 HB2 CYS A 106 70.275 -2.921 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 106 71.434 -4.103 -3.636 1.00 0.00 H new ATOM 0 HG CYS A 106 72.074 -0.776 -3.172 1.00 0.00 H new ATOM 470 N GLN A 107 68.420 -3.956 -5.254 1.00 0.00 N ATOM 471 CA GLN A 107 67.454 -5.043 -5.338 1.00 0.00 C ATOM 472 C GLN A 107 67.655 -6.037 -4.219 1.00 0.00 C ATOM 473 O GLN A 107 67.109 -7.145 -4.200 1.00 0.00 O ATOM 474 CB GLN A 107 67.428 -5.689 -6.666 1.00 0.00 C ATOM 475 CG GLN A 107 66.913 -4.768 -7.703 1.00 0.00 C ATOM 476 CD GLN A 107 67.998 -4.305 -8.652 1.00 0.00 C ATOM 477 OE1 GLN A 107 68.284 -4.944 -9.669 1.00 0.00 O ATOM 478 NE2 GLN A 107 68.578 -3.178 -8.342 1.00 0.00 N ATOM 0 H GLN A 107 67.999 -3.068 -4.980 1.00 0.00 H new ATOM 0 HA GLN A 107 66.466 -4.600 -5.211 1.00 0.00 H new ATOM 0 HB2 GLN A 107 68.433 -6.015 -6.933 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.803 -6.581 -6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 107 66.126 -5.266 -8.270 1.00 0.00 H new ATOM 0 HG3 GLN A 107 66.460 -3.901 -7.223 1.00 0.00 H new ATOM 0 HE21 GLN A 107 68.310 -2.684 -7.491 1.00 0.00 H new ATOM 0 HE22 GLN A 107 69.299 -2.791 -8.951 1.00 0.00 H new ATOM 487 N LYS A 108 68.412 -5.582 -3.283 1.00 0.00 N ATOM 488 CA LYS A 108 68.733 -6.247 -2.077 1.00 0.00 C ATOM 489 C LYS A 108 67.663 -5.949 -1.093 1.00 0.00 C ATOM 490 O LYS A 108 67.365 -4.794 -0.859 1.00 0.00 O ATOM 491 CB LYS A 108 69.980 -5.628 -1.565 1.00 0.00 C ATOM 492 CG LYS A 108 70.364 -6.110 -0.226 1.00 0.00 C ATOM 493 CD LYS A 108 71.300 -5.169 0.425 1.00 0.00 C ATOM 494 CE LYS A 108 70.543 -4.028 1.027 1.00 0.00 C ATOM 495 NZ LYS A 108 71.447 -3.120 1.730 1.00 0.00 N ATOM 0 H LYS A 108 68.854 -4.665 -3.350 1.00 0.00 H new ATOM 0 HA LYS A 108 68.839 -7.321 -2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.792 -5.832 -2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.853 -4.546 -1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.474 -6.229 0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.828 -7.093 -0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.870 -5.686 1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 108 72.018 -4.795 -0.304 1.00 0.00 H new ATOM 0 HE2 LYS A 108 70.011 -3.486 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.792 -4.409 1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 70.942 -2.670 2.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 72.259 -3.655 2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.784 -2.388 1.073 1.00 0.00 H new ATOM 509 N PRO A 109 67.091 -6.948 -0.505 1.00 0.00 N ATOM 510 CA PRO A 109 66.065 -6.760 0.467 1.00 0.00 C ATOM 511 C PRO A 109 66.595 -6.109 1.754 1.00 0.00 C ATOM 512 O PRO A 109 67.552 -6.591 2.386 1.00 0.00 O ATOM 513 CB PRO A 109 65.470 -8.136 0.688 1.00 0.00 C ATOM 514 CG PRO A 109 66.245 -9.073 -0.200 1.00 0.00 C ATOM 515 CD PRO A 109 67.408 -8.346 -0.734 1.00 0.00 C ATOM 0 HA PRO A 109 65.302 -6.061 0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.552 -8.433 1.734 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.410 -8.147 0.436 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.570 -9.948 0.363 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.616 -9.433 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.327 -8.635 -0.223 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.554 -8.553 -1.794 1.00 0.00 H new ATOM 523 N LEU A 110 65.971 -5.017 2.108 1.00 0.00 N ATOM 524 CA LEU A 110 66.380 -4.183 3.211 1.00 0.00 C ATOM 525 C LEU A 110 65.752 -4.658 4.463 1.00 0.00 C ATOM 526 O LEU A 110 64.593 -5.100 4.477 1.00 0.00 O ATOM 527 CB LEU A 110 66.000 -2.729 2.936 1.00 0.00 C ATOM 528 CG LEU A 110 66.292 -2.181 1.558 1.00 0.00 C ATOM 529 CD1 LEU A 110 65.957 -0.717 1.507 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.722 -2.389 1.222 1.00 0.00 C ATOM 0 H LEU A 110 65.141 -4.672 1.625 1.00 0.00 H new ATOM 0 HA LEU A 110 67.463 -4.242 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.932 -2.619 3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.516 -2.103 3.664 1.00 0.00 H new ATOM 0 HG LEU A 110 65.678 -2.709 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 110 66.170 -0.329 0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 110 64.900 -0.578 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.558 -0.180 2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 110 67.924 -1.991 0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.346 -1.874 1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.948 -3.455 1.239 1.00 0.00 H new ATOM 542 N SER A 111 66.505 -4.593 5.488 1.00 0.00 N ATOM 543 CA SER A 111 66.103 -5.015 6.773 1.00 0.00 C ATOM 544 C SER A 111 65.632 -3.755 7.513 1.00 0.00 C ATOM 545 O SER A 111 65.687 -2.656 6.924 1.00 0.00 O ATOM 546 CB SER A 111 67.331 -5.649 7.448 1.00 0.00 C ATOM 547 OG SER A 111 67.850 -6.731 6.684 1.00 0.00 O ATOM 0 H SER A 111 67.458 -4.230 5.457 1.00 0.00 H new ATOM 0 HA SER A 111 65.297 -5.749 6.762 1.00 0.00 H new ATOM 0 HB2 SER A 111 68.105 -4.893 7.580 1.00 0.00 H new ATOM 0 HB3 SER A 111 67.058 -6.003 8.442 1.00 0.00 H new ATOM 0 HG SER A 111 68.630 -7.109 7.141 1.00 0.00 H new ATOM 553 N PRO A 112 65.114 -3.857 8.775 1.00 0.00 N ATOM 554 CA PRO A 112 64.751 -2.693 9.599 1.00 0.00 C ATOM 555 C PRO A 112 65.816 -1.582 9.579 1.00 0.00 C ATOM 556 O PRO A 112 65.487 -0.430 9.714 1.00 0.00 O ATOM 557 CB PRO A 112 64.610 -3.275 11.021 1.00 0.00 C ATOM 558 CG PRO A 112 64.977 -4.722 10.899 1.00 0.00 C ATOM 559 CD PRO A 112 64.743 -5.091 9.473 1.00 0.00 C ATOM 0 HA PRO A 112 63.845 -2.216 9.226 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.267 -2.761 11.722 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.592 -3.158 11.394 1.00 0.00 H new ATOM 0 HG2 PRO A 112 66.018 -4.884 11.177 1.00 0.00 H new ATOM 0 HG3 PRO A 112 64.370 -5.335 11.565 1.00 0.00 H new ATOM 0 HD2 PRO A 112 65.359 -5.936 9.164 1.00 0.00 H new ATOM 0 HD3 PRO A 112 63.705 -5.368 9.288 1.00 0.00 H new ATOM 567 N GLU A 113 67.075 -1.950 9.344 1.00 0.00 N ATOM 568 CA GLU A 113 68.164 -0.995 9.276 1.00 0.00 C ATOM 569 C GLU A 113 67.965 0.037 8.170 1.00 0.00 C ATOM 570 O GLU A 113 68.082 1.240 8.414 1.00 0.00 O ATOM 571 CB GLU A 113 69.529 -1.696 9.164 1.00 0.00 C ATOM 572 CG GLU A 113 69.588 -2.891 8.209 1.00 0.00 C ATOM 573 CD GLU A 113 70.975 -3.486 8.130 1.00 0.00 C ATOM 574 OE1 GLU A 113 71.436 -4.060 9.147 1.00 0.00 O ATOM 575 OE2 GLU A 113 71.620 -3.429 7.058 1.00 0.00 O ATOM 0 H GLU A 113 67.361 -2.918 9.197 1.00 0.00 H new ATOM 0 HA GLU A 113 68.157 -0.446 10.218 1.00 0.00 H new ATOM 0 HB2 GLU A 113 70.268 -0.962 8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.825 -2.034 10.157 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.884 -3.655 8.540 1.00 0.00 H new ATOM 0 HG3 GLU A 113 69.272 -2.576 7.215 1.00 0.00 H new ATOM 582 N GLU A 114 67.644 -0.402 6.968 1.00 0.00 N ATOM 583 CA GLU A 114 67.445 0.546 5.900 1.00 0.00 C ATOM 584 C GLU A 114 66.012 1.008 5.846 1.00 0.00 C ATOM 585 O GLU A 114 65.727 2.125 5.443 1.00 0.00 O ATOM 586 CB GLU A 114 67.840 -0.056 4.630 1.00 0.00 C ATOM 587 CG GLU A 114 69.233 -0.607 4.663 1.00 0.00 C ATOM 588 CD GLU A 114 69.254 -2.103 4.621 1.00 0.00 C ATOM 589 OE1 GLU A 114 68.499 -2.753 5.355 1.00 0.00 O ATOM 590 OE2 GLU A 114 70.015 -2.651 3.829 1.00 0.00 O ATOM 0 H GLU A 114 67.519 -1.382 6.715 1.00 0.00 H new ATOM 0 HA GLU A 114 68.067 1.421 6.089 1.00 0.00 H new ATOM 0 HB2 GLU A 114 67.143 -0.855 4.378 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.767 0.691 3.840 1.00 0.00 H new ATOM 0 HG2 GLU A 114 69.797 -0.214 3.817 1.00 0.00 H new ATOM 0 HG3 GLU A 114 69.735 -0.264 5.567 1.00 0.00 H new ATOM 597 N LYS A 115 65.118 0.150 6.275 1.00 0.00 N ATOM 598 CA LYS A 115 63.704 0.480 6.401 1.00 0.00 C ATOM 599 C LYS A 115 63.522 1.669 7.317 1.00 0.00 C ATOM 600 O LYS A 115 62.775 2.578 7.021 1.00 0.00 O ATOM 601 CB LYS A 115 62.971 -0.718 6.955 1.00 0.00 C ATOM 602 CG LYS A 115 62.705 -1.816 5.923 1.00 0.00 C ATOM 603 CD LYS A 115 62.104 -3.103 6.516 1.00 0.00 C ATOM 604 CE LYS A 115 61.676 -4.045 5.402 1.00 0.00 C ATOM 605 NZ LYS A 115 61.416 -5.438 5.845 1.00 0.00 N ATOM 0 H LYS A 115 65.345 -0.806 6.550 1.00 0.00 H new ATOM 0 HA LYS A 115 63.301 0.738 5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.551 -1.138 7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 115 62.020 -0.388 7.373 1.00 0.00 H new ATOM 0 HG2 LYS A 115 62.027 -1.428 5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.641 -2.062 5.421 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.837 -3.594 7.156 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.247 -2.857 7.144 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.774 -3.650 4.935 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.451 -4.059 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.246 -6.040 5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.240 -5.795 6.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.579 -5.456 6.462 1.00 0.00 H new ATOM 619 N GLN A 116 64.268 1.685 8.400 1.00 0.00 N ATOM 620 CA GLN A 116 64.245 2.773 9.375 1.00 0.00 C ATOM 621 C GLN A 116 64.809 4.024 8.819 1.00 0.00 C ATOM 622 O GLN A 116 64.653 5.069 9.386 1.00 0.00 O ATOM 623 CB GLN A 116 64.970 2.378 10.637 1.00 0.00 C ATOM 624 CG GLN A 116 64.083 1.992 11.841 1.00 0.00 C ATOM 625 CD GLN A 116 63.065 0.839 11.626 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.534 0.698 10.435 1.00 0.00 O flip ATOM 627 NE2 GLN A 116 62.764 0.097 12.558 1.00 0.00 N flip ATOM 0 H GLN A 116 64.919 0.937 8.639 1.00 0.00 H new ATOM 0 HA GLN A 116 63.201 2.965 9.620 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.622 1.535 10.408 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.613 3.206 10.936 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.737 1.717 12.669 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.530 2.878 12.152 1.00 0.00 H new ATOM 0 HE21 GLN A 116 63.193 0.229 13.474 1.00 0.00 H new ATOM 0 HE22 GLN A 116 62.086 -0.651 12.416 1.00 0.00 H new ATOM 636 N ARG A 117 65.420 3.934 7.705 1.00 0.00 N ATOM 637 CA ARG A 117 65.912 5.127 7.085 1.00 0.00 C ATOM 638 C ARG A 117 64.735 5.813 6.440 1.00 0.00 C ATOM 639 O ARG A 117 64.596 7.020 6.479 1.00 0.00 O ATOM 640 CB ARG A 117 66.970 4.851 6.043 1.00 0.00 C ATOM 641 CG ARG A 117 68.033 5.905 6.049 1.00 0.00 C ATOM 642 CD ARG A 117 69.164 5.535 5.162 1.00 0.00 C ATOM 643 NE ARG A 117 70.286 6.495 5.274 1.00 0.00 N ATOM 644 CZ ARG A 117 71.393 6.328 6.036 1.00 0.00 C ATOM 645 NH1 ARG A 117 71.484 5.310 6.891 1.00 0.00 N ATOM 646 NH2 ARG A 117 72.365 7.228 5.987 1.00 0.00 N ATOM 0 H ARG A 117 65.597 3.067 7.198 1.00 0.00 H new ATOM 0 HA ARG A 117 66.383 5.750 7.845 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.421 3.877 6.230 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.508 4.804 5.057 1.00 0.00 H new ATOM 0 HG2 ARG A 117 67.608 6.855 5.724 1.00 0.00 H new ATOM 0 HG3 ARG A 117 68.398 6.051 7.066 1.00 0.00 H new ATOM 0 HD2 ARG A 117 69.514 4.535 5.417 1.00 0.00 H new ATOM 0 HD3 ARG A 117 68.819 5.498 4.129 1.00 0.00 H new ATOM 0 HE ARG A 117 70.219 7.356 4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 117 70.715 4.646 6.977 1.00 0.00 H new ATOM 0 HH12 ARG A 117 72.323 5.195 7.459 1.00 0.00 H new ATOM 0 HH21 ARG A 117 72.277 8.041 5.378 1.00 0.00 H new ATOM 0 HH22 ARG A 117 73.201 7.107 6.559 1.00 0.00 H new ATOM 660 N HIS A 118 63.858 5.014 5.915 1.00 0.00 N ATOM 661 CA HIS A 118 62.670 5.486 5.258 1.00 0.00 C ATOM 662 C HIS A 118 61.599 5.817 6.280 1.00 0.00 C ATOM 663 O HIS A 118 60.643 6.522 5.989 1.00 0.00 O ATOM 664 CB HIS A 118 62.174 4.435 4.269 1.00 0.00 C ATOM 665 CG HIS A 118 63.217 4.121 3.192 1.00 0.00 C ATOM 666 ND1 HIS A 118 63.712 5.070 2.344 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.938 2.998 2.921 1.00 0.00 C ATOM 668 CE1 HIS A 118 64.706 4.518 1.637 1.00 0.00 C ATOM 669 NE2 HIS A 118 64.869 3.269 1.943 1.00 0.00 N ATOM 0 H HIS A 118 63.946 3.998 5.929 1.00 0.00 H new ATOM 0 HA HIS A 118 62.903 6.397 4.707 1.00 0.00 H new ATOM 0 HB2 HIS A 118 61.923 3.521 4.807 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.258 4.788 3.795 1.00 0.00 H new ATOM 0 HD1 HIS A 118 63.382 6.032 2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.801 2.040 3.400 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.297 5.047 0.904 1.00 0.00 H new ATOM 677 N LEU A 119 61.769 5.299 7.482 1.00 0.00 N ATOM 678 CA LEU A 119 60.827 5.534 8.560 1.00 0.00 C ATOM 679 C LEU A 119 61.292 6.663 9.457 1.00 0.00 C ATOM 680 O LEU A 119 60.619 7.665 9.581 1.00 0.00 O ATOM 681 CB LEU A 119 60.591 4.266 9.378 1.00 0.00 C ATOM 682 CG LEU A 119 60.320 2.996 8.579 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.796 1.880 9.440 1.00 0.00 C ATOM 684 CD2 LEU A 119 59.392 3.261 7.460 1.00 0.00 C ATOM 0 H LEU A 119 62.559 4.707 7.738 1.00 0.00 H new ATOM 0 HA LEU A 119 59.880 5.826 8.106 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.464 4.096 10.008 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.746 4.439 10.045 1.00 0.00 H new ATOM 0 HG LEU A 119 61.278 2.672 8.172 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.619 0.998 8.824 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.527 1.642 10.213 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.861 2.190 9.908 1.00 0.00 H new ATOM 0 HD21 LEU A 119 59.216 2.338 6.907 1.00 0.00 H new ATOM 0 HD22 LEU A 119 58.446 3.635 7.852 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.828 4.006 6.794 1.00 0.00 H new ATOM 696 N ASP A 120 62.436 6.487 10.085 1.00 0.00 N ATOM 697 CA ASP A 120 63.026 7.528 10.978 1.00 0.00 C ATOM 698 C ASP A 120 63.367 8.789 10.206 1.00 0.00 C ATOM 699 O ASP A 120 62.818 9.859 10.468 1.00 0.00 O ATOM 700 CB ASP A 120 64.307 7.020 11.608 1.00 0.00 C ATOM 701 CG ASP A 120 64.910 7.953 12.637 1.00 0.00 C ATOM 702 OD1 ASP A 120 64.521 7.883 13.817 1.00 0.00 O ATOM 703 OD2 ASP A 120 65.844 8.710 12.298 1.00 0.00 O ATOM 0 H ASP A 120 62.996 5.638 10.009 1.00 0.00 H new ATOM 0 HA ASP A 120 62.280 7.751 11.741 1.00 0.00 H new ATOM 0 HB2 ASP A 120 64.109 6.058 12.080 1.00 0.00 H new ATOM 0 HB3 ASP A 120 65.040 6.844 10.821 1.00 0.00 H new ATOM 708 N LYS A 121 64.265 8.648 9.223 1.00 0.00 N ATOM 709 CA LYS A 121 64.728 9.799 8.429 1.00 0.00 C ATOM 710 C LYS A 121 63.722 10.101 7.340 1.00 0.00 C ATOM 711 O LYS A 121 63.796 11.128 6.654 1.00 0.00 O ATOM 712 CB LYS A 121 66.083 9.524 7.804 1.00 0.00 C ATOM 713 CG LYS A 121 67.094 8.970 8.766 1.00 0.00 C ATOM 714 CD LYS A 121 68.462 8.870 8.125 1.00 0.00 C ATOM 715 CE LYS A 121 69.395 8.017 8.950 1.00 0.00 C ATOM 716 NZ LYS A 121 69.586 8.532 10.326 1.00 0.00 N ATOM 0 H LYS A 121 64.684 7.757 8.958 1.00 0.00 H new ATOM 0 HA LYS A 121 64.825 10.656 9.095 1.00 0.00 H new ATOM 0 HB2 LYS A 121 65.957 8.822 6.980 1.00 0.00 H new ATOM 0 HB3 LYS A 121 66.470 10.449 7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 121 67.149 9.608 9.648 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.775 7.984 9.105 1.00 0.00 H new ATOM 0 HD2 LYS A 121 68.367 8.446 7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 121 68.885 9.868 8.009 1.00 0.00 H new ATOM 0 HE2 LYS A 121 69.002 7.002 8.999 1.00 0.00 H new ATOM 0 HE3 LYS A 121 70.363 7.960 8.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 70.336 7.988 10.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 69.858 9.535 10.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 68.698 8.435 10.859 1.00 0.00 H new ATOM 730 N LYS A 122 62.819 9.147 7.167 1.00 0.00 N ATOM 731 CA LYS A 122 61.664 9.241 6.301 1.00 0.00 C ATOM 732 C LYS A 122 62.067 9.440 4.832 1.00 0.00 C ATOM 733 O LYS A 122 61.379 10.119 4.089 1.00 0.00 O ATOM 734 CB LYS A 122 60.767 10.377 6.781 1.00 0.00 C ATOM 735 CG LYS A 122 60.539 10.410 8.271 1.00 0.00 C ATOM 736 CD LYS A 122 59.734 11.610 8.690 1.00 0.00 C ATOM 737 CE LYS A 122 59.639 11.703 10.198 1.00 0.00 C ATOM 738 NZ LYS A 122 60.960 11.912 10.834 1.00 0.00 N ATOM 0 H LYS A 122 62.878 8.250 7.649 1.00 0.00 H new ATOM 0 HA LYS A 122 61.115 8.301 6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 122 61.208 11.325 6.473 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.802 10.297 6.281 1.00 0.00 H new ATOM 0 HG2 LYS A 122 60.022 9.501 8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 122 61.500 10.420 8.785 1.00 0.00 H new ATOM 0 HD2 LYS A 122 60.194 12.516 8.295 1.00 0.00 H new ATOM 0 HD3 LYS A 122 58.733 11.548 8.263 1.00 0.00 H new ATOM 0 HE2 LYS A 122 58.975 12.524 10.468 1.00 0.00 H new ATOM 0 HE3 LYS A 122 59.191 10.789 10.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 60.827 12.187 11.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 61.510 11.031 10.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 61.472 12.665 10.332 1.00 0.00 H new ATOM 752 N GLN A 123 63.170 8.801 4.423 1.00 0.00 N ATOM 753 CA GLN A 123 63.682 8.923 3.042 1.00 0.00 C ATOM 754 C GLN A 123 62.621 8.438 2.036 1.00 0.00 C ATOM 755 O GLN A 123 61.900 7.459 2.300 1.00 0.00 O ATOM 756 CB GLN A 123 64.942 8.062 2.824 1.00 0.00 C ATOM 757 CG GLN A 123 65.973 8.054 3.943 1.00 0.00 C ATOM 758 CD GLN A 123 66.668 9.364 4.232 1.00 0.00 C ATOM 759 OE1 GLN A 123 66.137 10.444 4.033 1.00 0.00 O ATOM 760 NE2 GLN A 123 67.862 9.253 4.744 1.00 0.00 N ATOM 0 H GLN A 123 63.728 8.194 5.023 1.00 0.00 H new ATOM 0 HA GLN A 123 63.922 9.975 2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 123 64.624 7.034 2.648 1.00 0.00 H new ATOM 0 HB3 GLN A 123 65.433 8.404 1.913 1.00 0.00 H new ATOM 0 HG2 GLN A 123 65.481 7.720 4.857 1.00 0.00 H new ATOM 0 HG3 GLN A 123 66.733 7.311 3.701 1.00 0.00 H new ATOM 0 HE21 GLN A 123 68.269 8.330 4.894 1.00 0.00 H new ATOM 0 HE22 GLN A 123 68.389 10.089 4.995 1.00 0.00 H new ATOM 769 N ARG A 124 62.572 9.084 0.897 1.00 0.00 N ATOM 770 CA ARG A 124 61.638 8.750 -0.171 1.00 0.00 C ATOM 771 C ARG A 124 62.011 7.450 -0.859 1.00 0.00 C ATOM 772 O ARG A 124 63.188 7.203 -1.159 1.00 0.00 O ATOM 773 CB ARG A 124 61.617 9.859 -1.228 1.00 0.00 C ATOM 774 CG ARG A 124 60.792 11.084 -0.893 1.00 0.00 C ATOM 775 CD ARG A 124 59.307 10.779 -0.985 1.00 0.00 C ATOM 776 NE ARG A 124 58.488 11.976 -0.800 1.00 0.00 N ATOM 777 CZ ARG A 124 57.223 12.122 -1.209 1.00 0.00 C ATOM 778 NH1 ARG A 124 56.624 11.163 -1.928 1.00 0.00 N ATOM 779 NH2 ARG A 124 56.580 13.244 -0.936 1.00 0.00 N ATOM 0 H ARG A 124 63.185 9.869 0.674 1.00 0.00 H new ATOM 0 HA ARG A 124 60.657 8.642 0.291 1.00 0.00 H new ATOM 0 HB2 ARG A 124 62.643 10.177 -1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 124 61.242 9.437 -2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 124 61.035 11.427 0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 124 61.044 11.895 -1.576 1.00 0.00 H new ATOM 0 HD2 ARG A 124 59.088 10.337 -1.957 1.00 0.00 H new ATOM 0 HD3 ARG A 124 59.042 10.038 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 124 58.917 12.766 -0.319 1.00 0.00 H new ATOM 0 HH11 ARG A 124 57.133 10.312 -2.168 1.00 0.00 H new ATOM 0 HH12 ARG A 124 55.659 11.284 -2.235 1.00 0.00 H new ATOM 0 HH21 ARG A 124 57.049 13.987 -0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 124 55.615 13.366 -1.243 1.00 0.00 H new ATOM 793 N PHE A 125 61.031 6.630 -1.094 1.00 0.00 N ATOM 794 CA PHE A 125 61.200 5.430 -1.888 1.00 0.00 C ATOM 795 C PHE A 125 59.987 5.284 -2.769 1.00 0.00 C ATOM 796 O PHE A 125 59.161 6.214 -2.845 1.00 0.00 O ATOM 797 CB PHE A 125 61.404 4.161 -1.006 1.00 0.00 C ATOM 798 CG PHE A 125 60.400 3.951 0.096 1.00 0.00 C ATOM 799 CD1 PHE A 125 59.169 4.555 0.059 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.697 3.167 1.185 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.285 4.377 1.028 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.775 3.007 2.171 1.00 0.00 C ATOM 803 CZ PHE A 125 58.594 3.598 2.074 1.00 0.00 C ATOM 0 H PHE A 125 60.083 6.767 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 125 62.103 5.524 -2.492 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.388 3.286 -1.656 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.397 4.209 -0.560 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.916 5.189 -0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.658 2.680 1.257 1.00 0.00 H new ATOM 0 HE1 PHE A 125 57.319 4.857 0.976 1.00 0.00 H new ATOM 0 HE2 PHE A 125 60.006 2.398 3.033 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.863 3.449 2.855 1.00 0.00 H new ATOM 813 N HIS A 126 59.838 4.165 -3.378 1.00 0.00 N ATOM 814 CA HIS A 126 58.698 3.921 -4.173 1.00 0.00 C ATOM 815 C HIS A 126 57.932 2.750 -3.540 1.00 0.00 C ATOM 816 O HIS A 126 58.542 1.910 -2.941 1.00 0.00 O ATOM 817 CB HIS A 126 59.134 3.604 -5.606 1.00 0.00 C ATOM 818 CG HIS A 126 58.010 3.688 -6.562 1.00 0.00 C ATOM 819 ND1 HIS A 126 56.879 2.984 -6.598 1.00 0.00 N flip ATOM 820 CD2 HIS A 126 57.941 4.588 -7.592 1.00 0.00 C flip ATOM 821 CE1 HIS A 126 56.090 3.435 -7.644 1.00 0.00 C flip ATOM 822 NE2 HIS A 126 56.781 4.410 -8.207 1.00 0.00 N flip ATOM 0 H HIS A 126 60.505 3.394 -3.338 1.00 0.00 H new ATOM 0 HA HIS A 126 58.047 4.794 -4.216 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.918 4.298 -5.908 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.564 2.603 -5.640 1.00 0.00 H new ATOM 0 HD2 HIS A 126 58.697 5.313 -7.856 1.00 0.00 H new ATOM 0 HE1 HIS A 126 55.117 3.068 -7.937 1.00 0.00 H new ATOM 0 HE2 HIS A 126 56.463 4.954 -9.009 1.00 0.00 H new ATOM 830 N ASN A 127 56.602 2.768 -3.621 1.00 0.00 N ATOM 831 CA ASN A 127 55.700 1.689 -3.130 1.00 0.00 C ATOM 832 C ASN A 127 55.204 0.886 -4.305 1.00 0.00 C ATOM 833 O ASN A 127 54.691 1.448 -5.242 1.00 0.00 O ATOM 834 CB ASN A 127 54.481 2.275 -2.390 1.00 0.00 C ATOM 835 CG ASN A 127 54.799 2.780 -1.011 1.00 0.00 C ATOM 836 OD1 ASN A 127 56.019 3.156 -0.796 1.00 0.00 O flip ATOM 837 ND2 ASN A 127 53.939 2.809 -0.137 1.00 0.00 N flip ATOM 0 H ASN A 127 56.094 3.548 -4.039 1.00 0.00 H new ATOM 0 HA ASN A 127 56.264 1.062 -2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 127 54.067 3.092 -2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.708 1.510 -2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 127 52.988 2.504 -0.346 1.00 0.00 H new ATOM 0 HD22 ASN A 127 54.174 3.138 0.799 1.00 0.00 H new ATOM 844 N ILE A 128 55.377 -0.410 -4.260 1.00 0.00 N ATOM 845 CA ILE A 128 55.043 -1.284 -5.356 1.00 0.00 C ATOM 846 C ILE A 128 53.961 -2.272 -4.876 1.00 0.00 C ATOM 847 O ILE A 128 53.685 -2.345 -3.708 1.00 0.00 O ATOM 848 CB ILE A 128 56.368 -2.003 -5.901 1.00 0.00 C ATOM 849 CG1 ILE A 128 57.346 -0.940 -6.400 1.00 0.00 C ATOM 850 CG2 ILE A 128 56.084 -2.965 -7.040 1.00 0.00 C ATOM 851 CD1 ILE A 128 58.115 -0.194 -5.377 1.00 0.00 C ATOM 0 H ILE A 128 55.760 -0.896 -3.449 1.00 0.00 H new ATOM 0 HA ILE A 128 54.632 -0.728 -6.199 1.00 0.00 H new ATOM 0 HB ILE A 128 56.787 -2.576 -5.074 1.00 0.00 H new ATOM 0 HG12 ILE A 128 58.056 -1.423 -7.071 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.786 -0.218 -6.995 1.00 0.00 H new ATOM 0 HG21 ILE A 128 57.016 -3.423 -7.370 1.00 0.00 H new ATOM 0 HG22 ILE A 128 55.399 -3.741 -6.699 1.00 0.00 H new ATOM 0 HG23 ILE A 128 55.633 -2.422 -7.871 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.769 0.527 -5.868 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.426 0.332 -4.716 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.716 -0.891 -4.794 1.00 0.00 H new ATOM 863 N ARG A 129 53.335 -2.984 -5.741 1.00 0.00 N ATOM 864 CA ARG A 129 52.283 -3.881 -5.326 1.00 0.00 C ATOM 865 C ARG A 129 52.896 -5.153 -4.741 1.00 0.00 C ATOM 866 O ARG A 129 53.460 -5.979 -5.457 1.00 0.00 O ATOM 867 CB ARG A 129 51.354 -4.163 -6.531 1.00 0.00 C ATOM 868 CG ARG A 129 49.965 -4.705 -6.226 1.00 0.00 C ATOM 869 CD ARG A 129 50.011 -6.083 -5.672 1.00 0.00 C ATOM 870 NE ARG A 129 48.713 -6.519 -5.182 1.00 0.00 N ATOM 871 CZ ARG A 129 48.470 -7.689 -4.594 1.00 0.00 C ATOM 872 NH1 ARG A 129 49.429 -8.609 -4.495 1.00 0.00 N ATOM 873 NH2 ARG A 129 47.262 -7.939 -4.121 1.00 0.00 N ATOM 0 H ARG A 129 53.522 -2.974 -6.744 1.00 0.00 H new ATOM 0 HA ARG A 129 51.675 -3.430 -4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 129 51.239 -3.236 -7.093 1.00 0.00 H new ATOM 0 HB3 ARG A 129 51.857 -4.873 -7.187 1.00 0.00 H new ATOM 0 HG2 ARG A 129 49.467 -4.046 -5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 129 49.367 -4.701 -7.137 1.00 0.00 H new ATOM 0 HD2 ARG A 129 50.357 -6.772 -6.443 1.00 0.00 H new ATOM 0 HD3 ARG A 129 50.737 -6.123 -4.860 1.00 0.00 H new ATOM 0 HE ARG A 129 47.927 -5.879 -5.298 1.00 0.00 H new ATOM 0 HH11 ARG A 129 50.358 -8.420 -4.871 1.00 0.00 H new ATOM 0 HH12 ARG A 129 49.234 -9.502 -4.043 1.00 0.00 H new ATOM 0 HH21 ARG A 129 46.525 -7.239 -4.208 1.00 0.00 H new ATOM 0 HH22 ARG A 129 47.066 -8.832 -3.669 1.00 0.00 H new ATOM 887 N GLY A 130 52.843 -5.255 -3.436 1.00 0.00 N ATOM 888 CA GLY A 130 53.279 -6.452 -2.748 1.00 0.00 C ATOM 889 C GLY A 130 54.680 -6.348 -2.192 1.00 0.00 C ATOM 890 O GLY A 130 55.081 -7.161 -1.366 1.00 0.00 O ATOM 0 H GLY A 130 52.499 -4.517 -2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 130 52.588 -6.666 -1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.231 -7.296 -3.436 1.00 0.00 H new ATOM 894 N ARG A 131 55.438 -5.406 -2.690 1.00 0.00 N ATOM 895 CA ARG A 131 56.810 -5.177 -2.251 1.00 0.00 C ATOM 896 C ARG A 131 57.139 -3.737 -2.499 1.00 0.00 C ATOM 897 O ARG A 131 56.312 -3.024 -3.029 1.00 0.00 O ATOM 898 CB ARG A 131 57.749 -5.986 -3.124 1.00 0.00 C ATOM 899 CG ARG A 131 57.636 -5.579 -4.582 1.00 0.00 C ATOM 900 CD ARG A 131 58.980 -5.457 -5.220 1.00 0.00 C ATOM 901 NE ARG A 131 58.874 -5.101 -6.642 1.00 0.00 N ATOM 902 CZ ARG A 131 59.900 -4.763 -7.426 1.00 0.00 C ATOM 903 NH1 ARG A 131 61.137 -4.945 -7.008 1.00 0.00 N ATOM 904 NH2 ARG A 131 59.681 -4.301 -8.647 1.00 0.00 N ATOM 0 H ARG A 131 55.127 -4.764 -3.419 1.00 0.00 H new ATOM 0 HA ARG A 131 56.912 -5.450 -1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 131 58.775 -5.847 -2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.520 -7.047 -3.022 1.00 0.00 H new ATOM 0 HG2 ARG A 131 57.041 -6.316 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 131 57.109 -4.628 -4.656 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.564 -4.699 -4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 131 59.518 -6.400 -5.120 1.00 0.00 H new ATOM 0 HE ARG A 131 57.945 -5.113 -7.062 1.00 0.00 H new ATOM 0 HH11 ARG A 131 61.310 -5.344 -6.085 1.00 0.00 H new ATOM 0 HH12 ARG A 131 61.921 -4.687 -7.607 1.00 0.00 H new ATOM 0 HH21 ARG A 131 58.726 -4.202 -8.991 1.00 0.00 H new ATOM 0 HH22 ARG A 131 60.467 -4.044 -9.244 1.00 0.00 H new ATOM 918 N TRP A 132 58.330 -3.297 -2.142 1.00 0.00 N ATOM 919 CA TRP A 132 58.798 -2.101 -2.729 1.00 0.00 C ATOM 920 C TRP A 132 60.282 -2.087 -3.061 1.00 0.00 C ATOM 921 O TRP A 132 60.983 -3.098 -2.913 1.00 0.00 O ATOM 922 CB TRP A 132 58.337 -0.838 -2.048 1.00 0.00 C ATOM 923 CG TRP A 132 58.693 -0.501 -0.682 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.873 -0.168 0.257 1.00 0.00 C ATOM 925 CD2 TRP A 132 60.015 -0.376 -0.143 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.566 0.162 1.385 1.00 0.00 N ATOM 927 CE2 TRP A 132 59.912 0.023 1.135 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.233 -0.594 -0.638 1.00 0.00 C ATOM 929 CZ2 TRP A 132 61.064 0.219 1.950 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.336 -0.426 0.105 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.265 -0.022 1.375 1.00 0.00 C ATOM 0 H TRP A 132 58.956 -3.744 -1.472 1.00 0.00 H new ATOM 0 HA TRP A 132 58.294 -2.101 -3.695 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.677 -0.010 -2.670 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.248 -0.843 -2.092 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.797 -0.153 0.164 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.154 0.462 2.268 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.334 -0.914 -1.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 60.983 0.544 2.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.303 -0.622 -0.334 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.171 0.113 1.947 1.00 0.00 H new ATOM 942 N THR A 133 60.760 -0.909 -3.485 1.00 0.00 N ATOM 943 CA THR A 133 62.094 -0.686 -3.815 1.00 0.00 C ATOM 944 C THR A 133 62.463 0.733 -3.212 1.00 0.00 C ATOM 945 O THR A 133 61.761 1.746 -3.408 1.00 0.00 O ATOM 946 CB THR A 133 62.213 -0.792 -5.344 1.00 0.00 C ATOM 947 OG1 THR A 133 63.518 -0.866 -5.786 1.00 0.00 O ATOM 948 CG2 THR A 133 61.436 0.287 -6.029 1.00 0.00 C ATOM 0 H THR A 133 60.173 -0.083 -3.597 1.00 0.00 H new ATOM 0 HA THR A 133 62.798 -1.410 -3.405 1.00 0.00 H new ATOM 0 HB THR A 133 61.762 -1.744 -5.624 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.906 -1.726 -5.519 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.542 0.182 -7.109 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.383 0.205 -5.758 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.816 1.261 -5.720 1.00 0.00 H new ATOM 956 N GLY A 134 63.476 0.710 -2.388 1.00 0.00 N ATOM 957 CA GLY A 134 63.924 1.816 -1.582 1.00 0.00 C ATOM 958 C GLY A 134 65.313 2.186 -1.913 1.00 0.00 C ATOM 959 O GLY A 134 65.635 2.329 -3.022 1.00 0.00 O ATOM 0 H GLY A 134 64.043 -0.127 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.269 2.673 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.856 1.552 -0.527 1.00 0.00 H new ATOM 963 N ARG A 135 66.131 2.344 -0.946 1.00 0.00 N ATOM 964 CA ARG A 135 67.541 2.613 -1.145 1.00 0.00 C ATOM 965 C ARG A 135 68.244 2.391 0.111 1.00 0.00 C ATOM 966 O ARG A 135 68.037 3.131 1.076 1.00 0.00 O ATOM 967 CB ARG A 135 67.803 3.988 -1.767 1.00 0.00 C ATOM 968 CG ARG A 135 66.907 5.044 -1.250 1.00 0.00 C ATOM 969 CD ARG A 135 66.495 5.987 -2.364 1.00 0.00 C ATOM 970 NE ARG A 135 67.648 6.617 -3.021 1.00 0.00 N ATOM 971 CZ ARG A 135 67.695 7.880 -3.452 1.00 0.00 C ATOM 972 NH1 ARG A 135 66.658 8.680 -3.307 1.00 0.00 N ATOM 973 NH2 ARG A 135 68.769 8.320 -4.062 1.00 0.00 N ATOM 0 H ARG A 135 65.856 2.293 0.035 1.00 0.00 H new ATOM 0 HA ARG A 135 67.938 1.917 -1.884 1.00 0.00 H new ATOM 0 HB2 ARG A 135 68.838 4.274 -1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 135 67.685 3.918 -2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 135 66.022 4.591 -0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 135 67.411 5.602 -0.461 1.00 0.00 H new ATOM 0 HD2 ARG A 135 65.914 5.438 -3.105 1.00 0.00 H new ATOM 0 HD3 ARG A 135 65.844 6.761 -1.958 1.00 0.00 H new ATOM 0 HE ARG A 135 68.480 6.043 -3.159 1.00 0.00 H new ATOM 0 HH11 ARG A 135 65.807 8.336 -2.861 1.00 0.00 H new ATOM 0 HH12 ARG A 135 66.706 9.643 -3.640 1.00 0.00 H new ATOM 0 HH21 ARG A 135 69.565 7.698 -4.206 1.00 0.00 H new ATOM 0 HH22 ARG A 135 68.809 9.284 -4.393 1.00 0.00 H new ATOM 987 N CYS A 136 69.009 1.312 0.155 1.00 0.00 N ATOM 988 CA CYS A 136 69.699 0.962 1.361 1.00 0.00 C ATOM 989 C CYS A 136 70.651 2.066 1.829 1.00 0.00 C ATOM 990 O CYS A 136 70.864 3.014 1.145 1.00 0.00 O ATOM 991 CB CYS A 136 70.439 -0.372 1.248 1.00 0.00 C ATOM 992 SG CYS A 136 71.979 -0.465 0.248 1.00 0.00 S ATOM 0 H CYS A 136 69.160 0.676 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 136 68.924 0.846 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.685 -0.697 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.739 -1.101 0.840 1.00 0.00 H new ATOM 0 HG CYS A 136 71.738 -1.097 -0.862 1.00 0.00 H new ATOM 997 N MET A 137 71.230 1.894 2.979 1.00 0.00 N ATOM 998 CA MET A 137 72.158 2.880 3.598 1.00 0.00 C ATOM 999 C MET A 137 73.263 3.324 2.677 1.00 0.00 C ATOM 1000 O MET A 137 73.675 4.465 2.696 1.00 0.00 O ATOM 1001 CB MET A 137 72.729 2.301 4.853 1.00 0.00 C ATOM 1002 CG MET A 137 71.677 2.068 5.881 1.00 0.00 C ATOM 1003 SD MET A 137 72.280 1.255 7.365 1.00 0.00 S ATOM 1004 CE MET A 137 72.725 -0.332 6.673 1.00 0.00 C ATOM 0 H MET A 137 71.089 1.060 3.549 1.00 0.00 H new ATOM 0 HA MET A 137 71.575 3.773 3.821 1.00 0.00 H new ATOM 0 HB2 MET A 137 73.229 1.360 4.625 1.00 0.00 H new ATOM 0 HB3 MET A 137 73.486 2.975 5.253 1.00 0.00 H new ATOM 0 HG2 MET A 137 71.234 3.025 6.157 1.00 0.00 H new ATOM 0 HG3 MET A 137 70.883 1.463 5.444 1.00 0.00 H new ATOM 0 HE1 MET A 137 72.693 -1.091 7.454 1.00 0.00 H new ATOM 0 HE2 MET A 137 72.021 -0.595 5.883 1.00 0.00 H new ATOM 0 HE3 MET A 137 73.732 -0.279 6.259 1.00 0.00 H new ATOM 1014 N SER A 138 73.717 2.440 1.899 1.00 0.00 N ATOM 1015 CA SER A 138 74.729 2.757 0.907 1.00 0.00 C ATOM 1016 C SER A 138 74.150 3.698 -0.193 1.00 0.00 C ATOM 1017 O SER A 138 74.760 4.709 -0.556 1.00 0.00 O ATOM 1018 CB SER A 138 75.263 1.457 0.289 1.00 0.00 C ATOM 1019 OG SER A 138 75.721 0.549 1.315 1.00 0.00 O ATOM 0 H SER A 138 73.419 1.464 1.905 1.00 0.00 H new ATOM 0 HA SER A 138 75.551 3.284 1.392 1.00 0.00 H new ATOM 0 HB2 SER A 138 74.479 0.981 -0.300 1.00 0.00 H new ATOM 0 HB3 SER A 138 76.082 1.684 -0.394 1.00 0.00 H new ATOM 0 HG SER A 138 76.055 -0.273 0.899 1.00 0.00 H new ATOM 1025 N CYS A 139 72.930 3.412 -0.593 1.00 0.00 N ATOM 1026 CA CYS A 139 72.299 4.005 -1.692 1.00 0.00 C ATOM 1027 C CYS A 139 71.429 5.210 -1.368 1.00 0.00 C ATOM 1028 O CYS A 139 71.216 6.072 -2.209 1.00 0.00 O ATOM 1029 CB CYS A 139 71.529 2.927 -2.295 1.00 0.00 C ATOM 1030 SG CYS A 139 72.568 1.550 -2.749 1.00 0.00 S ATOM 0 H CYS A 139 72.345 2.723 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 139 73.045 4.432 -2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 139 70.764 2.591 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 139 71.011 3.300 -3.179 1.00 0.00 H new ATOM 0 HG CYS A 139 72.535 0.653 -1.809 1.00 0.00 H new