USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=26 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 134:sc= 1.21 USER MOD Set 1.2: A 105 ASN : amide:sc= -4.11! C(o=-0.69!,f=-2.3!) USER MOD Set 1.3: A 106 CYS SG : rot 135:sc= 0.495 USER MOD Set 1.4: A 108 LYS NZ :NH3+ -157:sc= -0.0969! (180deg=-3.59!) USER MOD Set 1.5: A 136 CYS SG : rot -23:sc= 2.29 USER MOD Set 1.6: A 139 CYS SG : rot 161:sc= -0.483! USER MOD Set 2.1: A 81 TYR OH : rot 180:sc= -0.0133 USER MOD Set 2.2: A 91 GLN :FLIP amide:sc= 0.867 F(o=-4.2,f=-0.25) USER MOD Set 2.3: A 92 TYR OH : rot -105:sc= 0.217 USER MOD Set 2.4: A 127 ASN :FLIP amide:sc= -1.32! C(o=-4.2!,f=-0.25!) USER MOD Single : A 82 SER OG : rot 180:sc= 0 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= 0.00497 USER MOD Single : A 90 GLN :FLIP amide:sc= -1.57 F(o=-2.3!,f=-1.6) USER MOD Single : A 93 ASN : amide:sc= -0.0154 K(o=-0.015,f=-1.7!) USER MOD Single : A 94 LYS NZ :NH3+ -170:sc= 2.37 (180deg=1.75) USER MOD Single : A 97 SER OG : rot 180:sc= 0.00033 USER MOD Single : A 107 GLN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 115 LYS NZ :NH3+ -157:sc= 1.18 (180deg=0.835) USER MOD Single : A 116 GLN :FLIP amide:sc= -1.65 F(o=-8!,f=-1.7) USER MOD Single : A 118 HIS : no HD1:sc= -2.18 K(o=-2.2,f=-6.6!) USER MOD Single : A 121 LYS NZ :NH3+ -177:sc= 0.515 (180deg=0.395) USER MOD Single : A 122 LYS NZ :NH3+ 175:sc= 0.756 (180deg=0.672) USER MOD Single : A 123 GLN : amide:sc= -1.83 K(o=-1.8,f=-3.5!) USER MOD Single : A 126 HIS :FLIP no HD1:sc= -0.162 F(o=-1.6,f=-0.16) USER MOD Single : A 133 THR OG1 : rot 72:sc= -6.96! USER MOD Single : A 137 MET CE :methyl 153:sc= -0.202 (180deg=-0.935) USER MOD Single : A 138 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.163 4.115 -6.192 1.00 0.00 N ATOM 49 CA TYR A 81 53.547 5.495 -6.242 1.00 0.00 C ATOM 50 C TYR A 81 54.644 5.692 -5.251 1.00 0.00 C ATOM 51 O TYR A 81 54.934 4.783 -4.486 1.00 0.00 O ATOM 52 CB TYR A 81 52.342 6.382 -5.879 1.00 0.00 C ATOM 53 CG TYR A 81 51.549 5.835 -4.706 1.00 0.00 C ATOM 54 CD1 TYR A 81 51.905 6.087 -3.379 1.00 0.00 C ATOM 55 CD2 TYR A 81 50.457 5.021 -4.943 1.00 0.00 C ATOM 56 CE1 TYR A 81 51.178 5.542 -2.344 1.00 0.00 C ATOM 57 CE2 TYR A 81 49.735 4.481 -3.928 1.00 0.00 C ATOM 58 CZ TYR A 81 50.089 4.737 -2.625 1.00 0.00 C ATOM 59 OH TYR A 81 49.349 4.205 -1.602 1.00 0.00 O ATOM 0 HA TYR A 81 53.884 5.767 -7.242 1.00 0.00 H new ATOM 0 HB2 TYR A 81 52.693 7.386 -5.639 1.00 0.00 H new ATOM 0 HB3 TYR A 81 51.687 6.472 -6.746 1.00 0.00 H new ATOM 0 HD1 TYR A 81 52.757 6.714 -3.163 1.00 0.00 H new ATOM 0 HD2 TYR A 81 50.171 4.809 -5.963 1.00 0.00 H new ATOM 0 HE1 TYR A 81 51.456 5.742 -1.320 1.00 0.00 H new ATOM 0 HE2 TYR A 81 48.884 3.852 -4.144 1.00 0.00 H new ATOM 0 HH TYR A 81 48.620 3.665 -1.972 1.00 0.00 H new ATOM 69 N SER A 82 55.247 6.823 -5.241 1.00 0.00 N ATOM 70 CA SER A 82 56.258 7.074 -4.270 1.00 0.00 C ATOM 71 C SER A 82 55.623 7.657 -2.993 1.00 0.00 C ATOM 72 O SER A 82 54.630 8.395 -3.079 1.00 0.00 O ATOM 73 CB SER A 82 57.332 7.980 -4.847 1.00 0.00 C ATOM 74 OG SER A 82 57.919 7.399 -6.016 1.00 0.00 O ATOM 0 H SER A 82 55.063 7.589 -5.888 1.00 0.00 H new ATOM 0 HA SER A 82 56.745 6.138 -3.997 1.00 0.00 H new ATOM 0 HB2 SER A 82 56.900 8.949 -5.096 1.00 0.00 H new ATOM 0 HB3 SER A 82 58.104 8.158 -4.098 1.00 0.00 H new ATOM 0 HG SER A 82 58.606 8.001 -6.371 1.00 0.00 H new ATOM 80 N LEU A 83 56.173 7.322 -1.831 1.00 0.00 N ATOM 81 CA LEU A 83 55.591 7.737 -0.556 1.00 0.00 C ATOM 82 C LEU A 83 56.696 7.851 0.494 1.00 0.00 C ATOM 83 O LEU A 83 57.835 7.409 0.268 1.00 0.00 O ATOM 84 CB LEU A 83 54.598 6.654 -0.071 1.00 0.00 C ATOM 85 CG LEU A 83 53.587 7.058 1.028 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.487 7.933 0.484 1.00 0.00 C ATOM 87 CD2 LEU A 83 53.035 5.845 1.728 1.00 0.00 C ATOM 0 H LEU A 83 57.022 6.764 -1.744 1.00 0.00 H new ATOM 0 HA LEU A 83 55.087 8.694 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 83 54.034 6.303 -0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 83 55.177 5.807 0.298 1.00 0.00 H new ATOM 0 HG LEU A 83 54.127 7.651 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 83 51.799 8.194 1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 83 52.919 8.842 0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 83 51.947 7.396 -0.296 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.327 6.158 2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.527 5.207 1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 83 53.850 5.290 2.192 1.00 0.00 H new ATOM 99 N TYR A 84 56.361 8.466 1.599 1.00 0.00 N ATOM 100 CA TYR A 84 57.189 8.501 2.790 1.00 0.00 C ATOM 101 C TYR A 84 57.215 7.148 3.392 1.00 0.00 C ATOM 102 O TYR A 84 56.177 6.514 3.531 1.00 0.00 O ATOM 103 CB TYR A 84 56.613 9.499 3.791 1.00 0.00 C ATOM 104 CG TYR A 84 57.382 10.785 3.912 1.00 0.00 C ATOM 105 CD1 TYR A 84 57.961 11.391 2.809 1.00 0.00 C ATOM 106 CD2 TYR A 84 57.559 11.368 5.152 1.00 0.00 C ATOM 107 CE1 TYR A 84 58.691 12.557 2.943 1.00 0.00 C ATOM 108 CE2 TYR A 84 58.283 12.529 5.305 1.00 0.00 C ATOM 109 CZ TYR A 84 58.850 13.123 4.197 1.00 0.00 C ATOM 110 OH TYR A 84 59.577 14.287 4.337 1.00 0.00 O ATOM 0 H TYR A 84 55.482 8.972 1.704 1.00 0.00 H new ATOM 0 HA TYR A 84 58.201 8.810 2.527 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.588 9.731 3.503 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.569 9.025 4.771 1.00 0.00 H new ATOM 0 HD1 TYR A 84 57.840 10.947 1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.119 10.902 6.021 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.134 13.024 2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 84 58.406 12.970 6.283 1.00 0.00 H new ATOM 0 HH TYR A 84 59.592 14.552 5.280 1.00 0.00 H new ATOM 120 N GLY A 85 58.407 6.691 3.705 1.00 0.00 N ATOM 121 CA GLY A 85 58.573 5.430 4.302 1.00 0.00 C ATOM 122 C GLY A 85 57.743 5.230 5.496 1.00 0.00 C ATOM 123 O GLY A 85 56.969 4.274 5.587 1.00 0.00 O ATOM 0 H GLY A 85 59.275 7.201 3.543 1.00 0.00 H new ATOM 0 HA2 GLY A 85 58.335 4.657 3.571 1.00 0.00 H new ATOM 0 HA3 GLY A 85 59.621 5.301 4.573 1.00 0.00 H new ATOM 127 N THR A 86 57.919 6.133 6.382 1.00 0.00 N ATOM 128 CA THR A 86 57.320 6.168 7.715 1.00 0.00 C ATOM 129 C THR A 86 55.778 5.821 7.733 1.00 0.00 C ATOM 130 O THR A 86 55.272 5.274 8.716 1.00 0.00 O ATOM 131 CB THR A 86 57.587 7.561 8.374 1.00 0.00 C ATOM 132 OG1 THR A 86 57.240 7.555 9.761 1.00 0.00 O ATOM 133 CG2 THR A 86 56.801 8.644 7.676 1.00 0.00 C ATOM 0 H THR A 86 58.523 6.937 6.211 1.00 0.00 H new ATOM 0 HA THR A 86 57.800 5.381 8.297 1.00 0.00 H new ATOM 0 HB THR A 86 58.654 7.763 8.276 1.00 0.00 H new ATOM 0 HG1 THR A 86 57.419 8.438 10.147 1.00 0.00 H new ATOM 0 HG21 THR A 86 57.003 9.604 8.152 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.096 8.689 6.628 1.00 0.00 H new ATOM 0 HG23 THR A 86 55.736 8.422 7.744 1.00 0.00 H new ATOM 141 N THR A 87 55.064 6.088 6.643 1.00 0.00 N ATOM 142 CA THR A 87 53.643 5.857 6.594 1.00 0.00 C ATOM 143 C THR A 87 53.265 4.472 6.030 1.00 0.00 C ATOM 144 O THR A 87 52.134 4.087 6.079 1.00 0.00 O ATOM 145 CB THR A 87 52.917 6.976 5.833 1.00 0.00 C ATOM 146 OG1 THR A 87 53.568 7.207 4.596 1.00 0.00 O ATOM 147 CG2 THR A 87 52.904 8.260 6.622 1.00 0.00 C ATOM 0 H THR A 87 55.459 6.467 5.782 1.00 0.00 H new ATOM 0 HA THR A 87 53.306 5.868 7.631 1.00 0.00 H new ATOM 0 HB THR A 87 51.888 6.657 5.670 1.00 0.00 H new ATOM 0 HG1 THR A 87 53.103 7.920 4.110 1.00 0.00 H new ATOM 0 HG21 THR A 87 52.383 9.031 6.054 1.00 0.00 H new ATOM 0 HG22 THR A 87 52.392 8.099 7.571 1.00 0.00 H new ATOM 0 HG23 THR A 87 53.928 8.580 6.813 1.00 0.00 H new ATOM 155 N LEU A 88 54.202 3.756 5.467 1.00 0.00 N ATOM 156 CA LEU A 88 53.945 2.407 4.863 1.00 0.00 C ATOM 157 C LEU A 88 53.211 1.405 5.742 1.00 0.00 C ATOM 158 O LEU A 88 52.514 0.520 5.220 1.00 0.00 O ATOM 159 CB LEU A 88 55.215 1.808 4.357 1.00 0.00 C ATOM 160 CG LEU A 88 55.487 1.995 2.889 1.00 0.00 C ATOM 161 CD1 LEU A 88 54.567 1.128 2.090 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.269 3.425 2.512 1.00 0.00 C ATOM 0 H LEU A 88 55.173 4.060 5.397 1.00 0.00 H new ATOM 0 HA LEU A 88 53.256 2.612 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 88 56.046 2.236 4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 88 55.202 0.739 4.572 1.00 0.00 H new ATOM 0 HG LEU A 88 56.521 1.718 2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 88 54.768 1.267 1.028 1.00 0.00 H new ATOM 0 HD12 LEU A 88 54.729 0.083 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 88 53.533 1.401 2.303 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.467 3.555 1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.237 3.704 2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.943 4.060 3.087 1.00 0.00 H new ATOM 174 N GLU A 89 53.323 1.547 7.046 1.00 0.00 N ATOM 175 CA GLU A 89 52.614 0.672 7.980 1.00 0.00 C ATOM 176 C GLU A 89 51.080 0.877 7.837 1.00 0.00 C ATOM 177 O GLU A 89 50.271 -0.009 8.116 1.00 0.00 O ATOM 178 CB GLU A 89 53.116 0.929 9.407 1.00 0.00 C ATOM 179 CG GLU A 89 54.615 0.621 9.589 1.00 0.00 C ATOM 180 CD GLU A 89 55.117 0.876 10.992 1.00 0.00 C ATOM 181 OE1 GLU A 89 54.928 0.005 11.867 1.00 0.00 O ATOM 182 OE2 GLU A 89 55.737 1.930 11.239 1.00 0.00 O ATOM 0 H GLU A 89 53.899 2.261 7.493 1.00 0.00 H new ATOM 0 HA GLU A 89 52.818 -0.373 7.748 1.00 0.00 H new ATOM 0 HB2 GLU A 89 52.932 1.971 9.668 1.00 0.00 H new ATOM 0 HB3 GLU A 89 52.540 0.320 10.103 1.00 0.00 H new ATOM 0 HG2 GLU A 89 54.798 -0.422 9.330 1.00 0.00 H new ATOM 0 HG3 GLU A 89 55.190 1.228 8.890 1.00 0.00 H new ATOM 189 N GLN A 90 50.745 2.032 7.316 1.00 0.00 N ATOM 190 CA GLN A 90 49.397 2.472 7.014 1.00 0.00 C ATOM 191 C GLN A 90 48.959 2.007 5.611 1.00 0.00 C ATOM 192 O GLN A 90 47.774 1.809 5.351 1.00 0.00 O ATOM 193 CB GLN A 90 49.429 4.017 7.051 1.00 0.00 C ATOM 194 CG GLN A 90 48.408 4.737 6.182 1.00 0.00 C ATOM 195 CD GLN A 90 49.020 5.789 5.219 1.00 0.00 C ATOM 196 OE1 GLN A 90 50.255 5.584 4.723 1.00 0.00 O flip ATOM 197 NE2 GLN A 90 48.365 6.781 4.910 1.00 0.00 N flip ATOM 0 H GLN A 90 51.445 2.734 7.076 1.00 0.00 H new ATOM 0 HA GLN A 90 48.691 2.054 7.732 1.00 0.00 H new ATOM 0 HB2 GLN A 90 49.285 4.337 8.083 1.00 0.00 H new ATOM 0 HB3 GLN A 90 50.424 4.345 6.751 1.00 0.00 H new ATOM 0 HG2 GLN A 90 47.862 3.998 5.595 1.00 0.00 H new ATOM 0 HG3 GLN A 90 47.682 5.231 6.828 1.00 0.00 H new ATOM 0 HE21 GLN A 90 47.431 6.917 5.298 1.00 0.00 H new ATOM 0 HE22 GLN A 90 48.755 7.469 4.266 1.00 0.00 H new ATOM 206 N GLN A 91 49.920 1.798 4.737 1.00 0.00 N ATOM 207 CA GLN A 91 49.610 1.625 3.329 1.00 0.00 C ATOM 208 C GLN A 91 49.189 0.201 2.984 1.00 0.00 C ATOM 209 O GLN A 91 48.102 -0.020 2.470 1.00 0.00 O ATOM 210 CB GLN A 91 50.796 2.090 2.456 1.00 0.00 C ATOM 211 CG GLN A 91 50.377 2.724 1.139 1.00 0.00 C ATOM 212 CD GLN A 91 50.334 1.773 -0.016 1.00 0.00 C ATOM 213 OE1 GLN A 91 51.390 1.755 -0.762 1.00 0.00 O flip ATOM 214 NE2 GLN A 91 49.329 1.108 -0.273 1.00 0.00 N flip ATOM 0 H GLN A 91 50.912 1.744 4.969 1.00 0.00 H new ATOM 0 HA GLN A 91 48.747 2.254 3.111 1.00 0.00 H new ATOM 0 HB2 GLN A 91 51.391 2.807 3.021 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.439 1.235 2.248 1.00 0.00 H new ATOM 0 HG2 GLN A 91 49.391 3.172 1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 91 51.068 3.533 0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 91 48.517 1.152 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 91 49.309 0.514 -1.102 1.00 0.00 H new ATOM 223 N TYR A 92 50.023 -0.760 3.293 1.00 0.00 N ATOM 224 CA TYR A 92 49.754 -2.128 2.873 1.00 0.00 C ATOM 225 C TYR A 92 49.029 -2.950 3.871 1.00 0.00 C ATOM 226 O TYR A 92 48.613 -4.069 3.581 1.00 0.00 O ATOM 227 CB TYR A 92 51.017 -2.809 2.473 1.00 0.00 C ATOM 228 CG TYR A 92 51.486 -2.268 1.189 1.00 0.00 C ATOM 229 CD1 TYR A 92 50.773 -2.505 0.029 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.567 -1.454 1.137 1.00 0.00 C ATOM 231 CE1 TYR A 92 51.153 -1.949 -1.158 1.00 0.00 C ATOM 232 CE2 TYR A 92 52.954 -0.880 -0.030 1.00 0.00 C ATOM 233 CZ TYR A 92 52.244 -1.135 -1.186 1.00 0.00 C ATOM 234 OH TYR A 92 52.608 -0.535 -2.364 1.00 0.00 O ATOM 0 H TYR A 92 50.884 -0.633 3.825 1.00 0.00 H new ATOM 0 HA TYR A 92 49.084 -2.039 2.018 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.778 -2.664 3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 92 50.851 -3.883 2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 92 49.901 -3.141 0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 92 53.130 -1.259 2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 92 50.597 -2.152 -2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 92 53.814 -0.227 -0.054 1.00 0.00 H new ATOM 0 HH TYR A 92 53.398 -0.985 -2.730 1.00 0.00 H new ATOM 244 N ASN A 93 48.929 -2.415 5.066 1.00 0.00 N ATOM 245 CA ASN A 93 48.327 -3.096 6.259 1.00 0.00 C ATOM 246 C ASN A 93 49.266 -4.189 6.722 1.00 0.00 C ATOM 247 O ASN A 93 48.991 -4.960 7.644 1.00 0.00 O ATOM 248 CB ASN A 93 46.915 -3.684 6.007 1.00 0.00 C ATOM 249 CG ASN A 93 45.856 -2.660 5.656 1.00 0.00 C ATOM 250 OD1 ASN A 93 46.121 -1.639 5.013 1.00 0.00 O ATOM 251 ND2 ASN A 93 44.654 -2.914 6.078 1.00 0.00 N ATOM 0 H ASN A 93 49.263 -1.473 5.272 1.00 0.00 H new ATOM 0 HA ASN A 93 48.196 -2.334 7.027 1.00 0.00 H new ATOM 0 HB2 ASN A 93 46.979 -4.412 5.199 1.00 0.00 H new ATOM 0 HB3 ASN A 93 46.597 -4.224 6.899 1.00 0.00 H new ATOM 0 HD21 ASN A 93 43.896 -2.261 5.881 1.00 0.00 H new ATOM 0 HD22 ASN A 93 44.469 -3.766 6.607 1.00 0.00 H new ATOM 258 N LYS A 94 50.370 -4.219 6.060 1.00 0.00 N ATOM 259 CA LYS A 94 51.439 -5.070 6.278 1.00 0.00 C ATOM 260 C LYS A 94 52.615 -4.099 6.252 1.00 0.00 C ATOM 261 O LYS A 94 52.811 -3.367 5.274 1.00 0.00 O ATOM 262 CB LYS A 94 51.453 -6.185 5.166 1.00 0.00 C ATOM 263 CG LYS A 94 52.348 -5.977 3.974 1.00 0.00 C ATOM 264 CD LYS A 94 53.546 -6.875 4.104 1.00 0.00 C ATOM 265 CE LYS A 94 53.335 -8.227 3.429 1.00 0.00 C ATOM 266 NZ LYS A 94 54.238 -9.272 3.926 1.00 0.00 N ATOM 0 H LYS A 94 50.542 -3.580 5.284 1.00 0.00 H new ATOM 0 HA LYS A 94 51.431 -5.642 7.206 1.00 0.00 H new ATOM 0 HB2 LYS A 94 51.738 -7.125 5.638 1.00 0.00 H new ATOM 0 HB3 LYS A 94 50.433 -6.307 4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 94 51.808 -6.199 3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 94 52.662 -4.935 3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 94 54.414 -6.384 3.664 1.00 0.00 H new ATOM 0 HD3 LYS A 94 53.768 -7.030 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 94 52.304 -8.545 3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 94 53.477 -8.115 2.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 54.164 -10.113 3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 55.217 -8.920 3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 53.974 -9.525 4.900 1.00 0.00 H new ATOM 280 N PRO A 95 53.296 -3.950 7.371 1.00 0.00 N ATOM 281 CA PRO A 95 54.341 -2.944 7.522 1.00 0.00 C ATOM 282 C PRO A 95 55.617 -3.329 6.826 1.00 0.00 C ATOM 283 O PRO A 95 55.722 -4.402 6.293 1.00 0.00 O ATOM 284 CB PRO A 95 54.577 -2.923 9.026 1.00 0.00 C ATOM 285 CG PRO A 95 54.264 -4.311 9.464 1.00 0.00 C ATOM 286 CD PRO A 95 53.122 -4.758 8.588 1.00 0.00 C ATOM 0 HA PRO A 95 54.046 -1.988 7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 95 55.606 -2.653 9.264 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.934 -2.195 9.520 1.00 0.00 H new ATOM 0 HG2 PRO A 95 55.128 -4.965 9.347 1.00 0.00 H new ATOM 0 HG3 PRO A 95 53.985 -4.337 10.517 1.00 0.00 H new ATOM 0 HD2 PRO A 95 53.173 -5.825 8.373 1.00 0.00 H new ATOM 0 HD3 PRO A 95 52.157 -4.573 9.059 1.00 0.00 H new ATOM 294 N LEU A 96 56.597 -2.456 6.887 1.00 0.00 N ATOM 295 CA LEU A 96 57.928 -2.710 6.362 1.00 0.00 C ATOM 296 C LEU A 96 58.499 -3.932 7.003 1.00 0.00 C ATOM 297 O LEU A 96 59.027 -4.763 6.331 1.00 0.00 O ATOM 298 CB LEU A 96 58.805 -1.517 6.629 1.00 0.00 C ATOM 299 CG LEU A 96 58.493 -0.296 5.812 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.516 0.559 6.506 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.743 0.442 5.464 1.00 0.00 C ATOM 0 H LEU A 96 56.494 -1.533 7.309 1.00 0.00 H new ATOM 0 HA LEU A 96 57.873 -2.876 5.286 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.726 -1.258 7.685 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.842 -1.801 6.447 1.00 0.00 H new ATOM 0 HG LEU A 96 58.036 -0.610 4.874 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.304 1.438 5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.595 -0.000 6.669 1.00 0.00 H new ATOM 0 HD13 LEU A 96 57.925 0.873 7.466 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.493 1.323 4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.250 0.751 6.378 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.401 -0.208 4.887 1.00 0.00 H new ATOM 313 N SER A 97 58.276 -4.090 8.289 1.00 0.00 N ATOM 314 CA SER A 97 58.746 -5.246 9.049 1.00 0.00 C ATOM 315 C SER A 97 58.140 -6.575 8.513 1.00 0.00 C ATOM 316 O SER A 97 58.594 -7.667 8.850 1.00 0.00 O ATOM 317 CB SER A 97 58.355 -5.039 10.503 1.00 0.00 C ATOM 318 OG SER A 97 58.815 -3.768 10.957 1.00 0.00 O ATOM 0 H SER A 97 57.757 -3.415 8.851 1.00 0.00 H new ATOM 0 HA SER A 97 59.828 -5.328 8.946 1.00 0.00 H new ATOM 0 HB2 SER A 97 57.272 -5.102 10.609 1.00 0.00 H new ATOM 0 HB3 SER A 97 58.782 -5.830 11.119 1.00 0.00 H new ATOM 0 HG SER A 97 58.557 -3.642 11.894 1.00 0.00 H new ATOM 324 N ASP A 98 57.141 -6.458 7.663 1.00 0.00 N ATOM 325 CA ASP A 98 56.468 -7.596 7.109 1.00 0.00 C ATOM 326 C ASP A 98 56.600 -7.596 5.599 1.00 0.00 C ATOM 327 O ASP A 98 56.576 -8.637 4.972 1.00 0.00 O ATOM 328 CB ASP A 98 55.002 -7.535 7.507 1.00 0.00 C ATOM 329 CG ASP A 98 54.281 -8.866 7.392 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.465 -9.721 8.271 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.496 -9.064 6.456 1.00 0.00 O ATOM 0 H ASP A 98 56.777 -5.562 7.340 1.00 0.00 H new ATOM 0 HA ASP A 98 56.916 -8.513 7.492 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.929 -7.180 8.535 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.495 -6.802 6.880 1.00 0.00 H new ATOM 336 N LEU A 99 56.799 -6.443 5.016 1.00 0.00 N ATOM 337 CA LEU A 99 56.791 -6.306 3.590 1.00 0.00 C ATOM 338 C LEU A 99 58.156 -6.611 3.061 1.00 0.00 C ATOM 339 O LEU A 99 59.166 -6.199 3.660 1.00 0.00 O ATOM 340 CB LEU A 99 56.370 -4.863 3.238 1.00 0.00 C ATOM 341 CG LEU A 99 56.119 -4.512 1.759 1.00 0.00 C ATOM 342 CD1 LEU A 99 54.828 -5.124 1.275 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.106 -3.011 1.563 1.00 0.00 C ATOM 0 H LEU A 99 56.971 -5.573 5.521 1.00 0.00 H new ATOM 0 HA LEU A 99 56.084 -7.001 3.137 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.458 -4.639 3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 99 57.143 -4.191 3.612 1.00 0.00 H new ATOM 0 HG LEU A 99 56.934 -4.928 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.671 -4.863 0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 99 54.879 -6.208 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 99 53.999 -4.744 1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 99 55.927 -2.783 0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.314 -2.572 2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 99 57.067 -2.596 1.866 1.00 0.00 H new ATOM 355 N LEU A 100 58.213 -7.396 2.007 1.00 0.00 N ATOM 356 CA LEU A 100 59.451 -7.626 1.362 1.00 0.00 C ATOM 357 C LEU A 100 59.774 -6.320 0.711 1.00 0.00 C ATOM 358 O LEU A 100 58.979 -5.758 -0.016 1.00 0.00 O ATOM 359 CB LEU A 100 59.372 -8.725 0.329 1.00 0.00 C ATOM 360 CG LEU A 100 60.710 -9.516 0.047 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.561 -10.454 -1.119 1.00 0.00 C ATOM 362 CD2 LEU A 100 61.895 -8.603 -0.217 1.00 0.00 C ATOM 0 H LEU A 100 57.413 -7.875 1.594 1.00 0.00 H new ATOM 0 HA LEU A 100 60.211 -7.956 2.071 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.612 -9.439 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 100 59.028 -8.289 -0.609 1.00 0.00 H new ATOM 0 HG LEU A 100 60.906 -10.081 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.501 -10.981 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 100 59.772 -11.176 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.302 -9.886 -2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 100 62.784 -9.205 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.688 -7.981 -1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 100 62.064 -7.966 0.651 1.00 0.00 H new ATOM 374 N ILE A 101 60.867 -5.833 1.009 1.00 0.00 N ATOM 375 CA ILE A 101 61.218 -4.547 0.643 1.00 0.00 C ATOM 376 C ILE A 101 62.666 -4.568 0.199 1.00 0.00 C ATOM 377 O ILE A 101 63.445 -5.300 0.773 1.00 0.00 O ATOM 378 CB ILE A 101 60.977 -3.728 1.897 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.720 -2.902 1.735 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.179 -2.901 2.298 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.231 -2.239 2.944 1.00 0.00 C ATOM 0 H ILE A 101 61.584 -6.329 1.538 1.00 0.00 H new ATOM 0 HA ILE A 101 60.652 -4.126 -0.188 1.00 0.00 H new ATOM 0 HB ILE A 101 60.825 -4.416 2.729 1.00 0.00 H new ATOM 0 HG12 ILE A 101 59.903 -2.142 0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 101 58.930 -3.549 1.354 1.00 0.00 H new ATOM 0 HG21 ILE A 101 61.947 -2.337 3.201 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.026 -3.559 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.430 -2.210 1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.327 -1.676 2.710 1.00 0.00 H new ATOM 0 HD12 ILE A 101 59.006 -2.987 3.704 1.00 0.00 H new ATOM 0 HD13 ILE A 101 59.995 -1.558 3.320 1.00 0.00 H new ATOM 393 N ARG A 102 63.037 -3.818 -0.836 1.00 0.00 N ATOM 394 CA ARG A 102 64.405 -3.924 -1.351 1.00 0.00 C ATOM 395 C ARG A 102 64.973 -2.613 -1.797 1.00 0.00 C ATOM 396 O ARG A 102 64.240 -1.674 -2.040 1.00 0.00 O ATOM 397 CB ARG A 102 64.502 -4.884 -2.524 1.00 0.00 C ATOM 398 CG ARG A 102 63.985 -6.260 -2.266 1.00 0.00 C ATOM 399 CD ARG A 102 63.940 -7.090 -3.496 1.00 0.00 C ATOM 400 NE ARG A 102 63.436 -8.390 -3.197 1.00 0.00 N ATOM 401 CZ ARG A 102 64.084 -9.548 -3.428 1.00 0.00 C ATOM 402 NH1 ARG A 102 65.370 -9.545 -3.807 1.00 0.00 N ATOM 403 NH2 ARG A 102 63.455 -10.701 -3.263 1.00 0.00 N ATOM 0 H ARG A 102 62.436 -3.152 -1.322 1.00 0.00 H new ATOM 0 HA ARG A 102 64.982 -4.296 -0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.955 -4.460 -3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.546 -4.957 -2.827 1.00 0.00 H new ATOM 0 HG2 ARG A 102 64.617 -6.749 -1.524 1.00 0.00 H new ATOM 0 HG3 ARG A 102 62.984 -6.195 -1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 102 63.308 -6.611 -4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 102 64.938 -7.170 -3.926 1.00 0.00 H new ATOM 0 HE ARG A 102 62.510 -8.448 -2.774 1.00 0.00 H new ATOM 0 HH11 ARG A 102 65.866 -8.661 -3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 102 65.853 -10.427 -3.980 1.00 0.00 H new ATOM 0 HH21 ARG A 102 62.481 -10.712 -2.961 1.00 0.00 H new ATOM 0 HH22 ARG A 102 63.945 -11.579 -3.438 1.00 0.00 H new ATOM 417 N CYS A 103 66.308 -2.566 -1.862 1.00 0.00 N ATOM 418 CA CYS A 103 67.024 -1.452 -2.402 1.00 0.00 C ATOM 419 C CYS A 103 66.518 -1.177 -3.842 1.00 0.00 C ATOM 420 O CYS A 103 66.183 -2.130 -4.563 1.00 0.00 O ATOM 421 CB CYS A 103 68.502 -1.782 -2.491 1.00 0.00 C ATOM 422 SG CYS A 103 69.511 -0.286 -2.838 1.00 0.00 S ATOM 0 H CYS A 103 66.910 -3.320 -1.532 1.00 0.00 H new ATOM 0 HA CYS A 103 66.868 -0.587 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.831 -2.234 -1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.664 -2.520 -3.276 1.00 0.00 H new ATOM 0 HG CYS A 103 70.537 -0.260 -2.040 1.00 0.00 H new ATOM 427 N ILE A 104 66.522 0.064 -4.279 1.00 0.00 N ATOM 428 CA ILE A 104 65.996 0.385 -5.603 1.00 0.00 C ATOM 429 C ILE A 104 66.997 0.098 -6.675 1.00 0.00 C ATOM 430 O ILE A 104 66.660 -0.199 -7.827 1.00 0.00 O ATOM 431 CB ILE A 104 65.508 1.856 -5.695 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.577 2.035 -6.860 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.666 2.799 -5.873 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.657 3.157 -6.662 1.00 0.00 C ATOM 0 H ILE A 104 66.876 0.862 -3.752 1.00 0.00 H new ATOM 0 HA ILE A 104 65.132 -0.261 -5.760 1.00 0.00 H new ATOM 0 HB ILE A 104 64.989 2.081 -4.763 1.00 0.00 H new ATOM 0 HG12 ILE A 104 65.159 2.200 -7.767 1.00 0.00 H new ATOM 0 HG13 ILE A 104 64.005 1.120 -7.010 1.00 0.00 H new ATOM 0 HG21 ILE A 104 66.296 3.822 -5.935 1.00 0.00 H new ATOM 0 HG22 ILE A 104 67.343 2.708 -5.023 1.00 0.00 H new ATOM 0 HG23 ILE A 104 67.200 2.551 -6.790 1.00 0.00 H new ATOM 0 HD11 ILE A 104 63.003 3.249 -7.529 1.00 0.00 H new ATOM 0 HD12 ILE A 104 63.055 2.981 -5.770 1.00 0.00 H new ATOM 0 HD13 ILE A 104 64.227 4.078 -6.539 1.00 0.00 H new ATOM 446 N ASN A 105 68.217 0.152 -6.277 1.00 0.00 N ATOM 447 CA ASN A 105 69.307 0.012 -7.160 1.00 0.00 C ATOM 448 C ASN A 105 70.047 -1.279 -6.947 1.00 0.00 C ATOM 449 O ASN A 105 70.836 -1.709 -7.797 1.00 0.00 O ATOM 450 CB ASN A 105 70.227 1.203 -7.048 1.00 0.00 C ATOM 451 CG ASN A 105 70.526 1.623 -5.722 1.00 0.00 C ATOM 452 OD1 ASN A 105 69.863 2.466 -5.137 1.00 0.00 O ATOM 453 ND2 ASN A 105 71.527 1.025 -5.205 1.00 0.00 N ATOM 0 H ASN A 105 68.487 0.298 -5.304 1.00 0.00 H new ATOM 0 HA ASN A 105 68.911 -0.024 -8.175 1.00 0.00 H new ATOM 0 HB2 ASN A 105 71.162 0.967 -7.555 1.00 0.00 H new ATOM 0 HB3 ASN A 105 69.777 2.039 -7.583 1.00 0.00 H new ATOM 0 HD21 ASN A 105 71.814 1.242 -4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 105 72.041 0.329 -5.746 1.00 0.00 H new ATOM 460 N CYS A 106 69.821 -1.893 -5.815 1.00 0.00 N ATOM 461 CA CYS A 106 70.417 -3.208 -5.587 1.00 0.00 C ATOM 462 C CYS A 106 69.398 -4.328 -5.758 1.00 0.00 C ATOM 463 O CYS A 106 69.733 -5.388 -6.269 1.00 0.00 O ATOM 464 CB CYS A 106 71.092 -3.388 -4.200 1.00 0.00 C ATOM 465 SG CYS A 106 72.489 -2.298 -3.770 1.00 0.00 S ATOM 0 H CYS A 106 69.250 -1.529 -5.052 1.00 0.00 H new ATOM 0 HA CYS A 106 71.197 -3.267 -6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 106 70.324 -3.260 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 106 71.441 -4.418 -4.131 1.00 0.00 H new ATOM 0 HG CYS A 106 72.338 -1.858 -2.556 1.00 0.00 H new ATOM 470 N GLN A 107 68.152 -4.074 -5.308 1.00 0.00 N ATOM 471 CA GLN A 107 67.095 -5.069 -5.225 1.00 0.00 C ATOM 472 C GLN A 107 67.408 -6.089 -4.186 1.00 0.00 C ATOM 473 O GLN A 107 66.879 -7.206 -4.146 1.00 0.00 O ATOM 474 CB GLN A 107 66.703 -5.639 -6.532 1.00 0.00 C ATOM 475 CG GLN A 107 66.036 -4.587 -7.344 1.00 0.00 C ATOM 476 CD GLN A 107 66.908 -4.110 -8.450 1.00 0.00 C ATOM 477 OE1 GLN A 107 67.735 -3.151 -8.153 1.00 0.00 O flip ATOM 478 NE2 GLN A 107 66.847 -4.617 -9.567 1.00 0.00 N flip ATOM 0 H GLN A 107 67.860 -3.150 -4.989 1.00 0.00 H new ATOM 0 HA GLN A 107 66.193 -4.551 -4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 107 67.581 -6.017 -7.055 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.030 -6.484 -6.387 1.00 0.00 H new ATOM 0 HG2 GLN A 107 65.107 -4.980 -7.757 1.00 0.00 H new ATOM 0 HG3 GLN A 107 65.769 -3.747 -6.703 1.00 0.00 H new ATOM 0 HE21 GLN A 107 66.181 -5.367 -9.751 1.00 0.00 H new ATOM 0 HE22 GLN A 107 67.462 -4.288 -10.311 1.00 0.00 H new ATOM 487 N LYS A 108 68.233 -5.637 -3.306 1.00 0.00 N ATOM 488 CA LYS A 108 68.600 -6.298 -2.122 1.00 0.00 C ATOM 489 C LYS A 108 67.557 -5.985 -1.122 1.00 0.00 C ATOM 490 O LYS A 108 67.289 -4.824 -0.879 1.00 0.00 O ATOM 491 CB LYS A 108 69.860 -5.694 -1.628 1.00 0.00 C ATOM 492 CG LYS A 108 70.267 -6.225 -0.308 1.00 0.00 C ATOM 493 CD LYS A 108 71.209 -5.312 0.384 1.00 0.00 C ATOM 494 CE LYS A 108 70.446 -4.210 1.062 1.00 0.00 C ATOM 495 NZ LYS A 108 71.344 -3.368 1.875 1.00 0.00 N ATOM 0 H LYS A 108 68.695 -4.734 -3.411 1.00 0.00 H new ATOM 0 HA LYS A 108 68.715 -7.369 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.655 -5.879 -2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.738 -4.613 -1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.383 -6.374 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.735 -7.201 -0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.794 -5.866 1.118 1.00 0.00 H new ATOM 0 HD3 LYS A 108 71.914 -4.891 -0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 108 69.945 -3.596 0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.669 -4.637 1.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 70.793 -2.886 2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 72.072 -3.964 2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.801 -2.659 1.266 1.00 0.00 H new ATOM 509 N PRO A 109 66.961 -6.966 -0.546 1.00 0.00 N ATOM 510 CA PRO A 109 65.951 -6.752 0.427 1.00 0.00 C ATOM 511 C PRO A 109 66.482 -6.072 1.690 1.00 0.00 C ATOM 512 O PRO A 109 67.436 -6.531 2.330 1.00 0.00 O ATOM 513 CB PRO A 109 65.336 -8.111 0.681 1.00 0.00 C ATOM 514 CG PRO A 109 66.068 -9.069 -0.215 1.00 0.00 C ATOM 515 CD PRO A 109 67.223 -8.366 -0.805 1.00 0.00 C ATOM 0 HA PRO A 109 65.195 -6.052 0.071 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.441 -8.398 1.727 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.269 -8.105 0.457 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.402 -9.938 0.352 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.406 -9.435 -1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.159 -8.686 -0.348 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.306 -8.564 -1.874 1.00 0.00 H new ATOM 523 N LEU A 110 65.869 -4.969 2.003 1.00 0.00 N ATOM 524 CA LEU A 110 66.250 -4.138 3.099 1.00 0.00 C ATOM 525 C LEU A 110 65.557 -4.612 4.315 1.00 0.00 C ATOM 526 O LEU A 110 64.392 -5.027 4.270 1.00 0.00 O ATOM 527 CB LEU A 110 65.912 -2.680 2.800 1.00 0.00 C ATOM 528 CG LEU A 110 66.253 -2.146 1.435 1.00 0.00 C ATOM 529 CD1 LEU A 110 65.959 -0.668 1.373 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.679 -2.396 1.134 1.00 0.00 C ATOM 0 H LEU A 110 65.065 -4.615 1.484 1.00 0.00 H new ATOM 0 HA LEU A 110 67.327 -4.197 3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.841 -2.546 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.420 -2.060 3.539 1.00 0.00 H new ATOM 0 HG LEU A 110 65.643 -2.658 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 110 66.208 -0.289 0.382 1.00 0.00 H new ATOM 0 HD12 LEU A 110 64.900 -0.499 1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.555 -0.147 2.122 1.00 0.00 H new ATOM 0 HD21 LEU A 110 67.916 -2.006 0.144 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.301 -1.898 1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.873 -3.468 1.157 1.00 0.00 H new ATOM 542 N SER A 111 66.261 -4.587 5.363 1.00 0.00 N ATOM 543 CA SER A 111 65.826 -5.062 6.615 1.00 0.00 C ATOM 544 C SER A 111 65.372 -3.832 7.416 1.00 0.00 C ATOM 545 O SER A 111 65.419 -2.714 6.865 1.00 0.00 O ATOM 546 CB SER A 111 67.032 -5.764 7.245 1.00 0.00 C ATOM 547 OG SER A 111 67.563 -6.730 6.345 1.00 0.00 O ATOM 0 H SER A 111 67.211 -4.215 5.381 1.00 0.00 H new ATOM 0 HA SER A 111 64.995 -5.766 6.570 1.00 0.00 H new ATOM 0 HB2 SER A 111 67.798 -5.031 7.497 1.00 0.00 H new ATOM 0 HB3 SER A 111 66.735 -6.248 8.176 1.00 0.00 H new ATOM 0 HG SER A 111 68.335 -7.172 6.757 1.00 0.00 H new ATOM 553 N PRO A 112 64.891 -3.976 8.692 1.00 0.00 N ATOM 554 CA PRO A 112 64.479 -2.825 9.524 1.00 0.00 C ATOM 555 C PRO A 112 65.535 -1.721 9.561 1.00 0.00 C ATOM 556 O PRO A 112 65.208 -0.565 9.697 1.00 0.00 O ATOM 557 CB PRO A 112 64.301 -3.439 10.906 1.00 0.00 C ATOM 558 CG PRO A 112 63.867 -4.822 10.618 1.00 0.00 C ATOM 559 CD PRO A 112 64.659 -5.252 9.416 1.00 0.00 C ATOM 0 HA PRO A 112 63.582 -2.342 9.136 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.230 -3.421 11.476 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.557 -2.899 11.492 1.00 0.00 H new ATOM 0 HG2 PRO A 112 64.057 -5.478 11.468 1.00 0.00 H new ATOM 0 HG3 PRO A 112 62.796 -4.863 10.417 1.00 0.00 H new ATOM 0 HD2 PRO A 112 65.596 -5.730 9.701 1.00 0.00 H new ATOM 0 HD3 PRO A 112 64.109 -5.968 8.805 1.00 0.00 H new ATOM 567 N GLU A 113 66.785 -2.100 9.367 1.00 0.00 N ATOM 568 CA GLU A 113 67.889 -1.172 9.338 1.00 0.00 C ATOM 569 C GLU A 113 67.764 -0.124 8.221 1.00 0.00 C ATOM 570 O GLU A 113 67.881 1.078 8.486 1.00 0.00 O ATOM 571 CB GLU A 113 69.226 -1.905 9.281 1.00 0.00 C ATOM 572 CG GLU A 113 69.299 -3.057 8.280 1.00 0.00 C ATOM 573 CD GLU A 113 70.686 -3.606 8.160 1.00 0.00 C ATOM 574 OE1 GLU A 113 71.515 -3.016 7.451 1.00 0.00 O ATOM 575 OE2 GLU A 113 70.999 -4.635 8.800 1.00 0.00 O ATOM 0 H GLU A 113 67.060 -3.072 9.224 1.00 0.00 H new ATOM 0 HA GLU A 113 67.852 -0.616 10.275 1.00 0.00 H new ATOM 0 HB2 GLU A 113 70.006 -1.184 9.037 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.451 -2.294 10.274 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.620 -3.851 8.591 1.00 0.00 H new ATOM 0 HG3 GLU A 113 68.960 -2.711 7.304 1.00 0.00 H new ATOM 582 N GLU A 114 67.521 -0.546 6.989 1.00 0.00 N ATOM 583 CA GLU A 114 67.372 0.415 5.912 1.00 0.00 C ATOM 584 C GLU A 114 65.963 0.964 5.882 1.00 0.00 C ATOM 585 O GLU A 114 65.731 2.102 5.504 1.00 0.00 O ATOM 586 CB GLU A 114 67.658 -0.222 4.627 1.00 0.00 C ATOM 587 CG GLU A 114 69.011 -0.861 4.558 1.00 0.00 C ATOM 588 CD GLU A 114 68.965 -2.361 4.655 1.00 0.00 C ATOM 589 OE1 GLU A 114 68.249 -2.886 5.499 1.00 0.00 O ATOM 590 OE2 GLU A 114 69.667 -3.045 3.881 1.00 0.00 O ATOM 0 H GLU A 114 67.425 -1.524 6.716 1.00 0.00 H new ATOM 0 HA GLU A 114 68.075 1.230 6.085 1.00 0.00 H new ATOM 0 HB2 GLU A 114 66.898 -0.979 4.430 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.578 0.524 3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 114 69.491 -0.579 3.621 1.00 0.00 H new ATOM 0 HG3 GLU A 114 69.631 -0.470 5.365 1.00 0.00 H new ATOM 597 N LYS A 115 65.025 0.138 6.284 1.00 0.00 N ATOM 598 CA LYS A 115 63.622 0.523 6.419 1.00 0.00 C ATOM 599 C LYS A 115 63.494 1.697 7.339 1.00 0.00 C ATOM 600 O LYS A 115 62.802 2.647 7.044 1.00 0.00 O ATOM 601 CB LYS A 115 62.850 -0.651 6.969 1.00 0.00 C ATOM 602 CG LYS A 115 62.585 -1.733 5.936 1.00 0.00 C ATOM 603 CD LYS A 115 62.021 -3.040 6.509 1.00 0.00 C ATOM 604 CE LYS A 115 61.718 -3.982 5.374 1.00 0.00 C ATOM 605 NZ LYS A 115 61.494 -5.395 5.783 1.00 0.00 N ATOM 0 H LYS A 115 65.208 -0.834 6.532 1.00 0.00 H new ATOM 0 HA LYS A 115 63.223 0.806 5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.404 -1.082 7.803 1.00 0.00 H new ATOM 0 HB3 LYS A 115 61.899 -0.297 7.367 1.00 0.00 H new ATOM 0 HG2 LYS A 115 61.886 -1.346 5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.516 -1.953 5.413 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.740 -3.493 7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.117 -2.840 7.084 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.832 -3.625 4.850 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.543 -3.950 4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.679 -6.024 4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.137 -5.637 6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.509 -5.514 6.096 1.00 0.00 H new ATOM 619 N GLN A 116 64.222 1.653 8.429 1.00 0.00 N ATOM 620 CA GLN A 116 64.233 2.720 9.409 1.00 0.00 C ATOM 621 C GLN A 116 64.864 3.939 8.877 1.00 0.00 C ATOM 622 O GLN A 116 64.689 4.993 9.418 1.00 0.00 O ATOM 623 CB GLN A 116 64.904 2.276 10.685 1.00 0.00 C ATOM 624 CG GLN A 116 63.954 2.012 11.865 1.00 0.00 C ATOM 625 CD GLN A 116 62.870 0.917 11.649 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.404 0.732 10.437 1.00 0.00 O flip ATOM 627 NE2 GLN A 116 62.466 0.251 12.601 1.00 0.00 N flip ATOM 0 H GLN A 116 64.830 0.869 8.666 1.00 0.00 H new ATOM 0 HA GLN A 116 63.196 2.963 9.639 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.468 1.366 10.483 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.624 3.038 10.982 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.554 1.732 12.731 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.451 2.946 12.114 1.00 0.00 H new ATOM 0 HE21 GLN A 116 62.844 0.414 13.534 1.00 0.00 H new ATOM 0 HE22 GLN A 116 61.753 -0.464 12.457 1.00 0.00 H new ATOM 636 N ARG A 117 65.540 3.815 7.781 1.00 0.00 N ATOM 637 CA ARG A 117 66.093 5.000 7.181 1.00 0.00 C ATOM 638 C ARG A 117 64.928 5.768 6.587 1.00 0.00 C ATOM 639 O ARG A 117 64.775 6.968 6.781 1.00 0.00 O ATOM 640 CB ARG A 117 67.113 4.734 6.065 1.00 0.00 C ATOM 641 CG ARG A 117 67.780 6.024 5.659 1.00 0.00 C ATOM 642 CD ARG A 117 68.783 5.843 4.577 1.00 0.00 C ATOM 643 NE ARG A 117 69.338 7.138 4.152 1.00 0.00 N ATOM 644 CZ ARG A 117 70.369 7.781 4.720 1.00 0.00 C ATOM 645 NH1 ARG A 117 71.008 7.251 5.771 1.00 0.00 N ATOM 646 NH2 ARG A 117 70.755 8.953 4.226 1.00 0.00 N ATOM 0 H ARG A 117 65.722 2.939 7.291 1.00 0.00 H new ATOM 0 HA ARG A 117 66.633 5.543 7.957 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.862 4.020 6.408 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.615 4.286 5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 117 67.020 6.731 5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 117 68.267 6.464 6.529 1.00 0.00 H new ATOM 0 HD2 ARG A 117 69.587 5.195 4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 117 68.319 5.345 3.726 1.00 0.00 H new ATOM 0 HE ARG A 117 68.897 7.589 3.350 1.00 0.00 H new ATOM 0 HH11 ARG A 117 70.712 6.350 6.147 1.00 0.00 H new ATOM 0 HH12 ARG A 117 71.791 7.748 6.196 1.00 0.00 H new ATOM 0 HH21 ARG A 117 70.269 9.354 3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 117 71.538 9.452 4.649 1.00 0.00 H new ATOM 660 N HIS A 118 64.073 5.028 5.927 1.00 0.00 N ATOM 661 CA HIS A 118 62.927 5.568 5.249 1.00 0.00 C ATOM 662 C HIS A 118 61.812 5.895 6.235 1.00 0.00 C ATOM 663 O HIS A 118 60.919 6.669 5.939 1.00 0.00 O ATOM 664 CB HIS A 118 62.436 4.587 4.197 1.00 0.00 C ATOM 665 CG HIS A 118 63.526 4.163 3.186 1.00 0.00 C ATOM 666 ND1 HIS A 118 64.310 5.037 2.450 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.974 2.946 2.854 1.00 0.00 C ATOM 668 CE1 HIS A 118 65.174 4.327 1.735 1.00 0.00 C ATOM 669 NE2 HIS A 118 65.012 3.050 1.938 1.00 0.00 N ATOM 0 H HIS A 118 64.158 4.015 5.846 1.00 0.00 H new ATOM 0 HA HIS A 118 63.223 6.495 4.758 1.00 0.00 H new ATOM 0 HB2 HIS A 118 62.049 3.698 4.695 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.604 5.036 3.654 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.584 2.017 3.243 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.914 4.752 1.072 1.00 0.00 H new ATOM 0 HE2 HIS A 118 65.538 2.286 1.513 1.00 0.00 H new ATOM 677 N LEU A 119 61.869 5.300 7.399 1.00 0.00 N ATOM 678 CA LEU A 119 60.872 5.544 8.425 1.00 0.00 C ATOM 679 C LEU A 119 61.280 6.682 9.329 1.00 0.00 C ATOM 680 O LEU A 119 60.581 7.667 9.414 1.00 0.00 O ATOM 681 CB LEU A 119 60.584 4.299 9.245 1.00 0.00 C ATOM 682 CG LEU A 119 60.237 3.044 8.472 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.702 1.966 9.383 1.00 0.00 C ATOM 684 CD2 LEU A 119 59.265 3.342 7.394 1.00 0.00 C ATOM 0 H LEU A 119 62.598 4.638 7.667 1.00 0.00 H new ATOM 0 HA LEU A 119 59.954 5.824 7.908 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.457 4.088 9.863 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.760 4.521 9.923 1.00 0.00 H new ATOM 0 HG LEU A 119 61.156 2.673 8.018 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.463 1.079 8.796 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.455 1.715 10.130 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.802 2.325 9.882 1.00 0.00 H new ATOM 0 HD21 LEU A 119 59.030 2.426 6.852 1.00 0.00 H new ATOM 0 HD22 LEU A 119 58.353 3.750 7.829 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.696 4.070 6.707 1.00 0.00 H new ATOM 696 N ASP A 120 62.397 6.527 10.015 1.00 0.00 N ATOM 697 CA ASP A 120 62.968 7.589 10.911 1.00 0.00 C ATOM 698 C ASP A 120 63.124 8.910 10.192 1.00 0.00 C ATOM 699 O ASP A 120 62.530 9.925 10.574 1.00 0.00 O ATOM 700 CB ASP A 120 64.346 7.174 11.378 1.00 0.00 C ATOM 701 CG ASP A 120 65.081 8.222 12.200 1.00 0.00 C ATOM 702 OD1 ASP A 120 64.714 8.435 13.367 1.00 0.00 O ATOM 703 OD2 ASP A 120 66.089 8.807 11.705 1.00 0.00 O ATOM 0 H ASP A 120 62.954 5.673 9.986 1.00 0.00 H new ATOM 0 HA ASP A 120 62.276 7.707 11.745 1.00 0.00 H new ATOM 0 HB2 ASP A 120 64.255 6.264 11.972 1.00 0.00 H new ATOM 0 HB3 ASP A 120 64.951 6.926 10.506 1.00 0.00 H new ATOM 708 N LYS A 121 63.891 8.871 9.118 1.00 0.00 N ATOM 709 CA LYS A 121 64.243 10.069 8.367 1.00 0.00 C ATOM 710 C LYS A 121 63.174 10.382 7.386 1.00 0.00 C ATOM 711 O LYS A 121 63.195 11.422 6.724 1.00 0.00 O ATOM 712 CB LYS A 121 65.563 9.857 7.667 1.00 0.00 C ATOM 713 CG LYS A 121 66.574 9.255 8.596 1.00 0.00 C ATOM 714 CD LYS A 121 67.964 9.240 8.061 1.00 0.00 C ATOM 715 CE LYS A 121 68.824 8.350 8.930 1.00 0.00 C ATOM 716 NZ LYS A 121 68.603 8.591 10.389 1.00 0.00 N ATOM 0 H LYS A 121 64.288 8.011 8.740 1.00 0.00 H new ATOM 0 HA LYS A 121 64.341 10.912 9.051 1.00 0.00 H new ATOM 0 HB2 LYS A 121 65.421 9.204 6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 121 65.934 10.809 7.287 1.00 0.00 H new ATOM 0 HG2 LYS A 121 66.564 9.810 9.534 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.275 8.233 8.827 1.00 0.00 H new ATOM 0 HD2 LYS A 121 67.967 8.877 7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 121 68.370 10.251 8.042 1.00 0.00 H new ATOM 0 HE2 LYS A 121 68.609 7.306 8.701 1.00 0.00 H new ATOM 0 HE3 LYS A 121 69.874 8.519 8.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 69.251 7.994 10.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 68.784 9.592 10.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 67.620 8.355 10.635 1.00 0.00 H new ATOM 730 N LYS A 122 62.245 9.440 7.287 1.00 0.00 N ATOM 731 CA LYS A 122 61.054 9.557 6.496 1.00 0.00 C ATOM 732 C LYS A 122 61.402 9.826 5.042 1.00 0.00 C ATOM 733 O LYS A 122 60.817 10.672 4.387 1.00 0.00 O ATOM 734 CB LYS A 122 60.177 10.642 7.088 1.00 0.00 C ATOM 735 CG LYS A 122 59.963 10.491 8.567 1.00 0.00 C ATOM 736 CD LYS A 122 59.134 11.600 9.143 1.00 0.00 C ATOM 737 CE LYS A 122 59.023 11.450 10.645 1.00 0.00 C ATOM 738 NZ LYS A 122 60.341 11.585 11.328 1.00 0.00 N ATOM 0 H LYS A 122 62.314 8.548 7.777 1.00 0.00 H new ATOM 0 HA LYS A 122 60.499 8.619 6.513 1.00 0.00 H new ATOM 0 HB2 LYS A 122 60.630 11.614 6.891 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.210 10.633 6.585 1.00 0.00 H new ATOM 0 HG2 LYS A 122 59.475 9.537 8.765 1.00 0.00 H new ATOM 0 HG3 LYS A 122 60.930 10.465 9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 122 59.583 12.563 8.899 1.00 0.00 H new ATOM 0 HD3 LYS A 122 58.140 11.590 8.696 1.00 0.00 H new ATOM 0 HE2 LYS A 122 58.337 12.203 11.033 1.00 0.00 H new ATOM 0 HE3 LYS A 122 58.593 10.476 10.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 60.202 11.560 12.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 60.962 10.801 11.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 60.780 12.489 11.060 1.00 0.00 H new ATOM 752 N GLN A 123 62.396 9.111 4.570 1.00 0.00 N ATOM 753 CA GLN A 123 62.822 9.188 3.180 1.00 0.00 C ATOM 754 C GLN A 123 61.663 8.771 2.261 1.00 0.00 C ATOM 755 O GLN A 123 60.831 7.912 2.627 1.00 0.00 O ATOM 756 CB GLN A 123 63.967 8.225 2.922 1.00 0.00 C ATOM 757 CG GLN A 123 65.093 8.208 3.952 1.00 0.00 C ATOM 758 CD GLN A 123 65.917 9.471 4.069 1.00 0.00 C ATOM 759 OE1 GLN A 123 65.459 10.577 3.822 1.00 0.00 O ATOM 760 NE2 GLN A 123 67.145 9.296 4.487 1.00 0.00 N ATOM 0 H GLN A 123 62.937 8.456 5.135 1.00 0.00 H new ATOM 0 HA GLN A 123 63.135 10.213 2.980 1.00 0.00 H new ATOM 0 HB2 GLN A 123 63.555 7.218 2.851 1.00 0.00 H new ATOM 0 HB3 GLN A 123 64.399 8.462 1.950 1.00 0.00 H new ATOM 0 HG2 GLN A 123 64.660 7.991 4.928 1.00 0.00 H new ATOM 0 HG3 GLN A 123 65.764 7.383 3.711 1.00 0.00 H new ATOM 0 HE21 GLN A 123 67.488 8.355 4.682 1.00 0.00 H new ATOM 0 HE22 GLN A 123 67.759 10.100 4.618 1.00 0.00 H new ATOM 769 N ARG A 124 61.623 9.343 1.097 1.00 0.00 N ATOM 770 CA ARG A 124 60.595 9.047 0.143 1.00 0.00 C ATOM 771 C ARG A 124 61.108 8.037 -0.907 1.00 0.00 C ATOM 772 O ARG A 124 62.018 8.331 -1.685 1.00 0.00 O ATOM 773 CB ARG A 124 60.059 10.379 -0.458 1.00 0.00 C ATOM 774 CG ARG A 124 58.930 10.266 -1.488 1.00 0.00 C ATOM 775 CD ARG A 124 59.460 10.017 -2.885 1.00 0.00 C ATOM 776 NE ARG A 124 60.287 11.134 -3.349 1.00 0.00 N ATOM 777 CZ ARG A 124 61.262 11.054 -4.258 1.00 0.00 C ATOM 778 NH1 ARG A 124 61.642 9.879 -4.730 1.00 0.00 N ATOM 779 NH2 ARG A 124 61.865 12.159 -4.676 1.00 0.00 N ATOM 0 H ARG A 124 62.305 10.032 0.779 1.00 0.00 H new ATOM 0 HA ARG A 124 59.749 8.557 0.624 1.00 0.00 H new ATOM 0 HB2 ARG A 124 59.709 11.006 0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 124 60.894 10.902 -0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 124 58.260 9.454 -1.204 1.00 0.00 H new ATOM 0 HG3 ARG A 124 58.340 11.183 -1.482 1.00 0.00 H new ATOM 0 HD2 ARG A 124 60.047 9.099 -2.895 1.00 0.00 H new ATOM 0 HD3 ARG A 124 58.626 9.870 -3.571 1.00 0.00 H new ATOM 0 HE ARG A 124 60.102 12.051 -2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 124 61.190 9.026 -4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 124 62.387 9.825 -5.424 1.00 0.00 H new ATOM 0 HH21 ARG A 124 61.584 13.066 -4.303 1.00 0.00 H new ATOM 0 HH22 ARG A 124 62.610 12.102 -5.370 1.00 0.00 H new ATOM 793 N PHE A 125 60.522 6.857 -0.885 1.00 0.00 N ATOM 794 CA PHE A 125 60.852 5.741 -1.797 1.00 0.00 C ATOM 795 C PHE A 125 59.639 5.445 -2.681 1.00 0.00 C ATOM 796 O PHE A 125 58.657 6.183 -2.632 1.00 0.00 O ATOM 797 CB PHE A 125 61.249 4.442 -0.997 1.00 0.00 C ATOM 798 CG PHE A 125 60.292 4.043 0.121 1.00 0.00 C ATOM 799 CD1 PHE A 125 58.981 4.438 0.090 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.710 3.312 1.220 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.129 4.119 1.055 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.812 3.006 2.209 1.00 0.00 C ATOM 803 CZ PHE A 125 58.539 3.398 2.109 1.00 0.00 C ATOM 0 H PHE A 125 59.782 6.625 -0.222 1.00 0.00 H new ATOM 0 HA PHE A 125 61.706 6.035 -2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.325 3.612 -1.700 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.240 4.589 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.631 5.027 -0.745 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.736 2.985 1.297 1.00 0.00 H new ATOM 0 HE1 PHE A 125 57.100 4.441 0.992 1.00 0.00 H new ATOM 0 HE2 PHE A 125 60.135 2.445 3.074 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.834 3.132 2.883 1.00 0.00 H new ATOM 813 N HIS A 126 59.674 4.358 -3.420 1.00 0.00 N ATOM 814 CA HIS A 126 58.553 3.972 -4.238 1.00 0.00 C ATOM 815 C HIS A 126 57.806 2.812 -3.540 1.00 0.00 C ATOM 816 O HIS A 126 58.421 2.020 -2.874 1.00 0.00 O ATOM 817 CB HIS A 126 59.037 3.549 -5.633 1.00 0.00 C ATOM 818 CG HIS A 126 57.923 3.446 -6.624 1.00 0.00 C ATOM 819 ND1 HIS A 126 56.849 2.646 -6.626 1.00 0.00 N flip ATOM 820 CD2 HIS A 126 57.814 4.225 -7.738 1.00 0.00 C flip ATOM 821 CE1 HIS A 126 56.067 2.916 -7.734 1.00 0.00 C flip ATOM 822 NE2 HIS A 126 56.697 3.887 -8.367 1.00 0.00 N flip ATOM 0 H HIS A 126 60.472 3.725 -3.469 1.00 0.00 H new ATOM 0 HA HIS A 126 57.874 4.815 -4.362 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.772 4.270 -5.992 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.544 2.587 -5.561 1.00 0.00 H new ATOM 0 HD2 HIS A 126 58.515 4.984 -8.053 1.00 0.00 H new ATOM 0 HE1 HIS A 126 55.142 2.437 -8.019 1.00 0.00 H new ATOM 0 HE2 HIS A 126 56.367 4.322 -9.229 1.00 0.00 H new ATOM 830 N ASN A 127 56.477 2.775 -3.667 1.00 0.00 N ATOM 831 CA ASN A 127 55.584 1.713 -3.106 1.00 0.00 C ATOM 832 C ASN A 127 55.114 0.813 -4.203 1.00 0.00 C ATOM 833 O ASN A 127 54.511 1.275 -5.152 1.00 0.00 O ATOM 834 CB ASN A 127 54.344 2.342 -2.468 1.00 0.00 C ATOM 835 CG ASN A 127 54.617 2.999 -1.160 1.00 0.00 C ATOM 836 OD1 ASN A 127 55.838 3.333 -0.933 1.00 0.00 O flip ATOM 837 ND2 ASN A 127 53.729 3.151 -0.338 1.00 0.00 N flip ATOM 0 H ASN A 127 55.961 3.495 -4.174 1.00 0.00 H new ATOM 0 HA ASN A 127 56.152 1.155 -2.362 1.00 0.00 H new ATOM 0 HB2 ASN A 127 53.926 3.078 -3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.587 1.571 -2.327 1.00 0.00 H new ATOM 0 HD21 ASN A 127 52.774 2.871 -0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 127 53.941 3.558 0.573 1.00 0.00 H new ATOM 844 N ILE A 128 55.377 -0.468 -4.090 1.00 0.00 N ATOM 845 CA ILE A 128 55.030 -1.391 -5.119 1.00 0.00 C ATOM 846 C ILE A 128 54.046 -2.373 -4.547 1.00 0.00 C ATOM 847 O ILE A 128 53.997 -2.559 -3.338 1.00 0.00 O ATOM 848 CB ILE A 128 56.320 -2.110 -5.691 1.00 0.00 C ATOM 849 CG1 ILE A 128 57.244 -1.069 -6.314 1.00 0.00 C ATOM 850 CG2 ILE A 128 55.975 -3.193 -6.713 1.00 0.00 C ATOM 851 CD1 ILE A 128 58.067 -0.248 -5.375 1.00 0.00 C ATOM 0 H ILE A 128 55.836 -0.888 -3.282 1.00 0.00 H new ATOM 0 HA ILE A 128 54.572 -0.870 -5.960 1.00 0.00 H new ATOM 0 HB ILE A 128 56.823 -2.606 -4.861 1.00 0.00 H new ATOM 0 HG12 ILE A 128 57.920 -1.582 -6.998 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.636 -0.391 -6.914 1.00 0.00 H new ATOM 0 HG21 ILE A 128 56.892 -3.656 -7.076 1.00 0.00 H new ATOM 0 HG22 ILE A 128 55.347 -3.950 -6.243 1.00 0.00 H new ATOM 0 HG23 ILE A 128 55.439 -2.746 -7.550 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.679 0.452 -5.944 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.410 0.306 -4.705 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.714 -0.902 -4.790 1.00 0.00 H new ATOM 863 N ARG A 129 53.235 -2.939 -5.365 1.00 0.00 N ATOM 864 CA ARG A 129 52.276 -3.878 -4.905 1.00 0.00 C ATOM 865 C ARG A 129 52.994 -5.173 -4.522 1.00 0.00 C ATOM 866 O ARG A 129 53.530 -5.888 -5.385 1.00 0.00 O ATOM 867 CB ARG A 129 51.241 -4.119 -5.995 1.00 0.00 C ATOM 868 CG ARG A 129 49.815 -4.170 -5.506 1.00 0.00 C ATOM 869 CD ARG A 129 49.621 -5.272 -4.532 1.00 0.00 C ATOM 870 NE ARG A 129 48.281 -5.238 -3.943 1.00 0.00 N ATOM 871 CZ ARG A 129 47.700 -6.230 -3.259 1.00 0.00 C ATOM 872 NH1 ARG A 129 48.255 -7.436 -3.194 1.00 0.00 N ATOM 873 NH2 ARG A 129 46.538 -6.020 -2.669 1.00 0.00 N ATOM 0 H ARG A 129 53.216 -2.766 -6.370 1.00 0.00 H new ATOM 0 HA ARG A 129 51.758 -3.496 -4.026 1.00 0.00 H new ATOM 0 HB2 ARG A 129 51.327 -3.329 -6.741 1.00 0.00 H new ATOM 0 HB3 ARG A 129 51.473 -5.058 -6.497 1.00 0.00 H new ATOM 0 HG2 ARG A 129 49.553 -3.220 -5.041 1.00 0.00 H new ATOM 0 HG3 ARG A 129 49.142 -4.307 -6.353 1.00 0.00 H new ATOM 0 HD2 ARG A 129 49.777 -6.230 -5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 129 50.369 -5.197 -3.742 1.00 0.00 H new ATOM 0 HE ARG A 129 47.742 -4.381 -4.065 1.00 0.00 H new ATOM 0 HH11 ARG A 129 49.138 -7.617 -3.670 1.00 0.00 H new ATOM 0 HH12 ARG A 129 47.797 -8.180 -2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 129 46.089 -5.106 -2.737 1.00 0.00 H new ATOM 0 HH22 ARG A 129 46.089 -6.771 -2.146 1.00 0.00 H new ATOM 887 N GLY A 130 53.095 -5.397 -3.237 1.00 0.00 N ATOM 888 CA GLY A 130 53.665 -6.619 -2.714 1.00 0.00 C ATOM 889 C GLY A 130 55.035 -6.421 -2.107 1.00 0.00 C ATOM 890 O GLY A 130 55.445 -7.171 -1.210 1.00 0.00 O ATOM 0 H GLY A 130 52.785 -4.740 -2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 130 52.996 -7.031 -1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.732 -7.354 -3.516 1.00 0.00 H new ATOM 894 N ARG A 131 55.766 -5.461 -2.619 1.00 0.00 N ATOM 895 CA ARG A 131 57.101 -5.165 -2.149 1.00 0.00 C ATOM 896 C ARG A 131 57.378 -3.733 -2.433 1.00 0.00 C ATOM 897 O ARG A 131 56.534 -3.072 -2.960 1.00 0.00 O ATOM 898 CB ARG A 131 58.102 -6.014 -2.923 1.00 0.00 C ATOM 899 CG ARG A 131 58.226 -5.638 -4.391 1.00 0.00 C ATOM 900 CD ARG A 131 59.605 -5.116 -4.676 1.00 0.00 C ATOM 901 NE ARG A 131 59.857 -4.901 -6.101 1.00 0.00 N ATOM 902 CZ ARG A 131 60.887 -4.205 -6.601 1.00 0.00 C ATOM 903 NH1 ARG A 131 61.721 -3.550 -5.790 1.00 0.00 N ATOM 904 NH2 ARG A 131 61.085 -4.158 -7.908 1.00 0.00 N ATOM 0 H ARG A 131 55.451 -4.858 -3.379 1.00 0.00 H new ATOM 0 HA ARG A 131 57.184 -5.375 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 131 59.081 -5.924 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.808 -7.061 -2.850 1.00 0.00 H new ATOM 0 HG2 ARG A 131 58.022 -6.508 -5.016 1.00 0.00 H new ATOM 0 HG3 ARG A 131 57.483 -4.882 -4.645 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.748 -4.176 -4.143 1.00 0.00 H new ATOM 0 HD3 ARG A 131 60.341 -5.819 -4.286 1.00 0.00 H new ATOM 0 HE ARG A 131 59.199 -5.312 -6.764 1.00 0.00 H new ATOM 0 HH11 ARG A 131 61.577 -3.577 -4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 131 62.502 -3.023 -6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 131 60.453 -4.652 -8.538 1.00 0.00 H new ATOM 0 HH22 ARG A 131 61.870 -3.627 -8.286 1.00 0.00 H new ATOM 918 N TRP A 132 58.533 -3.228 -2.100 1.00 0.00 N ATOM 919 CA TRP A 132 58.896 -2.014 -2.719 1.00 0.00 C ATOM 920 C TRP A 132 60.351 -1.899 -3.104 1.00 0.00 C ATOM 921 O TRP A 132 61.104 -2.890 -3.068 1.00 0.00 O ATOM 922 CB TRP A 132 58.362 -0.791 -2.038 1.00 0.00 C ATOM 923 CG TRP A 132 58.744 -0.428 -0.690 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.929 -0.065 0.247 1.00 0.00 C ATOM 925 CD2 TRP A 132 60.072 -0.309 -0.156 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.628 0.279 1.349 1.00 0.00 N ATOM 927 CE2 TRP A 132 59.976 0.118 1.103 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.288 -0.549 -0.641 1.00 0.00 C ATOM 929 CZ2 TRP A 132 61.127 0.318 1.914 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.392 -0.376 0.093 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.323 0.057 1.354 1.00 0.00 C ATOM 0 H TRP A 132 59.200 -3.623 -1.437 1.00 0.00 H new ATOM 0 HA TRP A 132 58.372 -2.061 -3.674 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.615 0.057 -2.674 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.276 -0.880 -2.042 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.853 -0.041 0.160 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.223 0.607 2.226 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.386 -0.894 -1.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 61.045 0.664 2.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.357 -0.590 -0.342 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.228 0.198 1.926 1.00 0.00 H new ATOM 942 N THR A 133 60.760 -0.685 -3.467 1.00 0.00 N ATOM 943 CA THR A 133 62.070 -0.410 -3.818 1.00 0.00 C ATOM 944 C THR A 133 62.429 0.967 -3.151 1.00 0.00 C ATOM 945 O THR A 133 61.717 1.984 -3.279 1.00 0.00 O ATOM 946 CB THR A 133 62.122 -0.425 -5.350 1.00 0.00 C ATOM 947 OG1 THR A 133 63.393 -0.465 -5.834 1.00 0.00 O ATOM 948 CG2 THR A 133 61.314 0.686 -5.940 1.00 0.00 C ATOM 0 H THR A 133 60.142 0.125 -3.512 1.00 0.00 H new ATOM 0 HA THR A 133 62.810 -1.132 -3.471 1.00 0.00 H new ATOM 0 HB THR A 133 61.658 -1.358 -5.671 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.776 -1.353 -5.674 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.375 0.643 -7.027 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.274 0.583 -5.631 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.703 1.643 -5.593 1.00 0.00 H new ATOM 956 N GLY A 134 63.453 0.908 -2.356 1.00 0.00 N ATOM 957 CA GLY A 134 63.920 1.980 -1.538 1.00 0.00 C ATOM 958 C GLY A 134 65.276 2.337 -1.943 1.00 0.00 C ATOM 959 O GLY A 134 65.471 2.626 -3.048 1.00 0.00 O ATOM 0 H GLY A 134 64.015 0.063 -2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.260 2.842 -1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.907 1.685 -0.489 1.00 0.00 H new ATOM 963 N ARG A 135 66.204 2.319 -1.026 1.00 0.00 N ATOM 964 CA ARG A 135 67.646 2.528 -1.260 1.00 0.00 C ATOM 965 C ARG A 135 68.333 2.090 -0.058 1.00 0.00 C ATOM 966 O ARG A 135 68.102 2.658 1.016 1.00 0.00 O ATOM 967 CB ARG A 135 67.977 4.001 -1.598 1.00 0.00 C ATOM 968 CG ARG A 135 67.729 4.316 -3.052 1.00 0.00 C ATOM 969 CD ARG A 135 67.578 5.765 -3.367 1.00 0.00 C ATOM 970 NE ARG A 135 66.580 6.435 -2.516 1.00 0.00 N ATOM 971 CZ ARG A 135 65.610 7.259 -2.957 1.00 0.00 C ATOM 972 NH1 ARG A 135 65.466 7.494 -4.258 1.00 0.00 N ATOM 973 NH2 ARG A 135 64.802 7.852 -2.087 1.00 0.00 N ATOM 0 H ARG A 135 65.988 2.152 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 135 67.973 1.954 -2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 135 67.372 4.661 -0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 135 69.020 4.203 -1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 135 68.555 3.916 -3.641 1.00 0.00 H new ATOM 0 HG3 ARG A 135 66.827 3.794 -3.372 1.00 0.00 H new ATOM 0 HD2 ARG A 135 68.542 6.260 -3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 135 67.290 5.876 -4.412 1.00 0.00 H new ATOM 0 HE ARG A 135 66.627 6.261 -1.512 1.00 0.00 H new ATOM 0 HH11 ARG A 135 66.092 7.049 -4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 135 64.729 8.119 -4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 135 64.917 7.683 -1.088 1.00 0.00 H new ATOM 0 HH22 ARG A 135 64.067 8.477 -2.418 1.00 0.00 H new ATOM 987 N CYS A 136 69.133 1.040 -0.169 1.00 0.00 N ATOM 988 CA CYS A 136 69.841 0.594 0.986 1.00 0.00 C ATOM 989 C CYS A 136 70.796 1.640 1.429 1.00 0.00 C ATOM 990 O CYS A 136 71.073 2.531 0.699 1.00 0.00 O ATOM 991 CB CYS A 136 70.516 -0.763 0.793 1.00 0.00 C ATOM 992 SG CYS A 136 72.053 -0.996 -0.177 1.00 0.00 S ATOM 0 H CYS A 136 69.295 0.507 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 136 69.110 0.433 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.721 -1.149 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.768 -1.418 0.346 1.00 0.00 H new ATOM 0 HG CYS A 136 72.179 -0.023 -1.030 1.00 0.00 H new ATOM 997 N MET A 137 71.236 1.538 2.625 1.00 0.00 N ATOM 998 CA MET A 137 72.154 2.482 3.289 1.00 0.00 C ATOM 999 C MET A 137 73.216 3.018 2.369 1.00 0.00 C ATOM 1000 O MET A 137 73.464 4.218 2.310 1.00 0.00 O ATOM 1001 CB MET A 137 72.861 1.795 4.422 1.00 0.00 C ATOM 1002 CG MET A 137 72.099 0.654 5.048 1.00 0.00 C ATOM 1003 SD MET A 137 72.273 -0.892 4.103 1.00 0.00 S ATOM 1004 CE MET A 137 74.024 -1.231 4.294 1.00 0.00 C ATOM 0 H MET A 137 70.971 0.762 3.231 1.00 0.00 H new ATOM 0 HA MET A 137 71.534 3.310 3.633 1.00 0.00 H new ATOM 0 HB2 MET A 137 73.817 1.418 4.059 1.00 0.00 H new ATOM 0 HB3 MET A 137 73.081 2.532 5.194 1.00 0.00 H new ATOM 0 HG2 MET A 137 72.455 0.497 6.066 1.00 0.00 H new ATOM 0 HG3 MET A 137 71.044 0.919 5.117 1.00 0.00 H new ATOM 0 HE1 MET A 137 74.198 -2.304 4.214 1.00 0.00 H new ATOM 0 HE2 MET A 137 74.582 -0.714 3.513 1.00 0.00 H new ATOM 0 HE3 MET A 137 74.358 -0.881 5.271 1.00 0.00 H new ATOM 1014 N SER A 138 73.820 2.144 1.674 1.00 0.00 N ATOM 1015 CA SER A 138 74.882 2.501 0.776 1.00 0.00 C ATOM 1016 C SER A 138 74.341 3.376 -0.395 1.00 0.00 C ATOM 1017 O SER A 138 74.984 4.323 -0.823 1.00 0.00 O ATOM 1018 CB SER A 138 75.566 1.224 0.260 1.00 0.00 C ATOM 1019 OG SER A 138 76.821 1.503 -0.332 1.00 0.00 O ATOM 0 H SER A 138 73.604 1.147 1.698 1.00 0.00 H new ATOM 0 HA SER A 138 75.622 3.098 1.308 1.00 0.00 H new ATOM 0 HB2 SER A 138 75.701 0.525 1.085 1.00 0.00 H new ATOM 0 HB3 SER A 138 74.920 0.735 -0.470 1.00 0.00 H new ATOM 0 HG SER A 138 77.227 0.668 -0.647 1.00 0.00 H new ATOM 1025 N CYS A 139 73.132 3.088 -0.824 1.00 0.00 N ATOM 1026 CA CYS A 139 72.524 3.675 -1.949 1.00 0.00 C ATOM 1027 C CYS A 139 71.638 4.873 -1.621 1.00 0.00 C ATOM 1028 O CYS A 139 71.385 5.744 -2.464 1.00 0.00 O ATOM 1029 CB CYS A 139 71.816 2.565 -2.615 1.00 0.00 C ATOM 1030 SG CYS A 139 72.920 1.202 -2.848 1.00 0.00 S ATOM 0 H CYS A 139 72.536 2.403 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 139 73.263 4.127 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 139 70.962 2.254 -2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 139 71.425 2.896 -3.577 1.00 0.00 H new ATOM 0 HG CYS A 139 72.233 0.117 -3.050 1.00 0.00 H new