USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 203 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 4 THR OG1 : rot 180:sc= -0.361 USER MOD Set 1.2: A 7 GLN : amide:sc= -1.77 K(o=-2.1,f=-1.4) USER MOD Single : A 9 MET CE :methyl 157:sc= -0.938 (180deg=-1.02) USER MOD Single : A 11 SER OG : rot -64:sc= 1.23 USER MOD Single : A 12 CYS SG : rot -2:sc= 0.801 USER MOD Single : A 14 HIS : no HD1:sc= -0.435 K(o=-0.44,f=-1.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 163:sc= -0.0785 (180deg=-0.455) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -1.07 X(o=-1.1,f=-0.99) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 158:sc= -0.0494 (180deg=-0.452) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -80:sc= 1.17 USER MOD Single : A 33 THR OG1 : rot -53:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -1.753 3.404 9.254 1.00 0.46 N ATOM 47 CA THR A 4 -2.089 4.258 8.154 1.00 0.44 C ATOM 48 C THR A 4 -2.019 3.552 6.809 1.00 0.36 C ATOM 49 O THR A 4 -1.335 2.546 6.610 1.00 0.36 O ATOM 50 CB THR A 4 -1.183 5.487 8.202 1.00 0.58 C ATOM 51 OG1 THR A 4 0.138 5.072 8.458 1.00 0.56 O ATOM 52 CG2 THR A 4 -1.624 6.454 9.299 1.00 0.79 C ATOM 0 HA THR A 4 -3.131 4.563 8.256 1.00 0.44 H new ATOM 0 HB THR A 4 -1.245 6.002 7.243 1.00 0.58 H new ATOM 0 HG1 THR A 4 0.727 5.855 8.490 1.00 0.56 H new ATOM 0 HG21 THR A 4 -0.961 7.319 9.310 1.00 0.79 H new ATOM 0 HG22 THR A 4 -2.645 6.782 9.106 1.00 0.79 H new ATOM 0 HG23 THR A 4 -1.581 5.952 10.266 1.00 0.79 H new ATOM 60 N CYS A 5 -2.694 4.177 5.852 1.00 0.36 N ATOM 61 CA CYS A 5 -2.449 3.983 4.442 1.00 0.32 C ATOM 62 C CYS A 5 -0.950 4.076 4.150 1.00 0.29 C ATOM 63 O CYS A 5 -0.408 3.162 3.535 1.00 0.31 O ATOM 64 CB CYS A 5 -3.240 5.030 3.669 1.00 0.36 C ATOM 65 SG CYS A 5 -2.761 5.150 1.946 1.00 0.35 S ATOM 0 H CYS A 5 -3.440 4.845 6.046 1.00 0.36 H new ATOM 0 HA CYS A 5 -2.776 2.991 4.130 1.00 0.32 H new ATOM 0 HB2 CYS A 5 -4.302 4.790 3.728 1.00 0.36 H new ATOM 0 HB3 CYS A 5 -3.106 6.001 4.145 1.00 0.36 H new ATOM 70 N GLU A 6 -0.270 5.128 4.639 1.00 0.33 N ATOM 71 CA GLU A 6 1.189 5.196 4.575 1.00 0.35 C ATOM 72 C GLU A 6 1.777 3.892 5.087 1.00 0.37 C ATOM 73 O GLU A 6 2.484 3.230 4.349 1.00 0.43 O ATOM 74 CB GLU A 6 1.765 6.365 5.394 1.00 0.40 C ATOM 75 CG GLU A 6 3.305 6.361 5.449 1.00 0.66 C ATOM 76 CD GLU A 6 3.837 7.343 6.467 1.00 1.79 C ATOM 77 OE1 GLU A 6 3.908 8.546 6.143 1.00 2.36 O ATOM 78 OE2 GLU A 6 4.210 6.902 7.574 1.00 3.14 O ATOM 0 H GLU A 6 -0.710 5.936 5.079 1.00 0.33 H new ATOM 0 HA GLU A 6 1.459 5.362 3.532 1.00 0.35 H new ATOM 0 HB2 GLU A 6 1.425 7.306 4.962 1.00 0.40 H new ATOM 0 HB3 GLU A 6 1.371 6.319 6.409 1.00 0.40 H new ATOM 0 HG2 GLU A 6 3.657 5.359 5.694 1.00 0.66 H new ATOM 0 HG3 GLU A 6 3.704 6.607 4.465 1.00 0.66 H new ATOM 85 N GLN A 7 1.527 3.536 6.346 1.00 0.35 N ATOM 86 CA GLN A 7 2.086 2.332 6.940 1.00 0.36 C ATOM 87 C GLN A 7 1.947 1.128 6.010 1.00 0.38 C ATOM 88 O GLN A 7 2.929 0.426 5.786 1.00 0.43 O ATOM 89 CB GLN A 7 1.436 2.071 8.297 1.00 0.38 C ATOM 90 CG GLN A 7 2.219 2.560 9.518 1.00 0.64 C ATOM 91 CD GLN A 7 2.489 4.060 9.616 1.00 0.73 C ATOM 92 OE1 GLN A 7 2.100 4.690 10.599 1.00 1.78 O ATOM 93 NE2 GLN A 7 3.160 4.648 8.635 1.00 0.75 N ATOM 0 H GLN A 7 0.933 4.074 6.977 1.00 0.35 H new ATOM 0 HA GLN A 7 3.154 2.487 7.092 1.00 0.36 H new ATOM 0 HB2 GLN A 7 0.454 2.545 8.305 1.00 0.38 H new ATOM 0 HB3 GLN A 7 1.273 0.998 8.400 1.00 0.38 H new ATOM 0 HG2 GLN A 7 1.676 2.255 10.413 1.00 0.64 H new ATOM 0 HG3 GLN A 7 3.178 2.042 9.535 1.00 0.64 H new ATOM 0 HE21 GLN A 7 3.471 4.102 7.831 1.00 0.75 H new ATOM 0 HE22 GLN A 7 3.365 5.646 8.684 1.00 0.75 H new ATOM 102 N ALA A 8 0.755 0.881 5.464 1.00 0.36 N ATOM 103 CA ALA A 8 0.583 -0.217 4.517 1.00 0.40 C ATOM 104 C ALA A 8 1.612 -0.132 3.380 1.00 0.39 C ATOM 105 O ALA A 8 2.295 -1.117 3.101 1.00 0.44 O ATOM 106 CB ALA A 8 -0.859 -0.274 4.007 1.00 0.42 C ATOM 0 H ALA A 8 -0.091 1.417 5.658 1.00 0.36 H new ATOM 0 HA ALA A 8 0.771 -1.157 5.036 1.00 0.40 H new ATOM 0 HB1 ALA A 8 -0.964 -1.100 3.303 1.00 0.42 H new ATOM 0 HB2 ALA A 8 -1.536 -0.426 4.847 1.00 0.42 H new ATOM 0 HB3 ALA A 8 -1.105 0.663 3.507 1.00 0.42 H new ATOM 112 N MET A 9 1.765 1.045 2.764 1.00 0.35 N ATOM 113 CA MET A 9 2.785 1.257 1.742 1.00 0.34 C ATOM 114 C MET A 9 4.173 0.937 2.262 1.00 0.34 C ATOM 115 O MET A 9 4.922 0.144 1.700 1.00 0.38 O ATOM 116 CB MET A 9 2.821 2.707 1.239 1.00 0.48 C ATOM 117 CG MET A 9 1.528 3.301 0.723 1.00 1.06 C ATOM 118 SD MET A 9 1.683 5.050 0.297 1.00 0.97 S ATOM 119 CE MET A 9 0.081 5.310 -0.464 1.00 0.68 C ATOM 0 H MET A 9 1.191 1.865 2.959 1.00 0.35 H new ATOM 0 HA MET A 9 2.512 0.587 0.927 1.00 0.34 H new ATOM 0 HB2 MET A 9 3.179 3.337 2.054 1.00 0.48 H new ATOM 0 HB3 MET A 9 3.561 2.768 0.441 1.00 0.48 H new ATOM 0 HG2 MET A 9 1.203 2.745 -0.156 1.00 1.06 H new ATOM 0 HG3 MET A 9 0.752 3.183 1.479 1.00 1.06 H new ATOM 0 HE1 MET A 9 -0.175 6.369 -0.421 1.00 0.68 H new ATOM 0 HE2 MET A 9 0.116 4.987 -1.505 1.00 0.68 H new ATOM 0 HE3 MET A 9 -0.674 4.732 0.070 1.00 0.68 H new ATOM 129 N ALA A 10 4.493 1.600 3.358 1.00 0.35 N ATOM 130 CA ALA A 10 5.806 1.716 3.928 1.00 0.42 C ATOM 131 C ALA A 10 6.299 0.344 4.359 1.00 0.49 C ATOM 132 O ALA A 10 7.508 0.123 4.425 1.00 0.55 O ATOM 133 CB ALA A 10 5.660 2.640 5.136 1.00 0.40 C ATOM 0 H ALA A 10 3.791 2.101 3.903 1.00 0.35 H new ATOM 0 HA ALA A 10 6.528 2.114 3.215 1.00 0.42 H new ATOM 0 HB1 ALA A 10 6.631 2.768 5.615 1.00 0.40 H new ATOM 0 HB2 ALA A 10 5.286 3.610 4.809 1.00 0.40 H new ATOM 0 HB3 ALA A 10 4.960 2.202 5.847 1.00 0.40 H new ATOM 139 N SER A 11 5.370 -0.562 4.661 1.00 0.52 N ATOM 140 CA SER A 11 5.713 -1.921 5.062 1.00 0.60 C ATOM 141 C SER A 11 5.646 -2.918 3.902 1.00 0.48 C ATOM 142 O SER A 11 6.038 -4.067 4.090 1.00 0.51 O ATOM 143 CB SER A 11 4.912 -2.356 6.297 1.00 0.79 C ATOM 144 OG SER A 11 3.508 -2.255 6.133 1.00 1.41 O ATOM 0 H SER A 11 4.368 -0.375 4.634 1.00 0.52 H new ATOM 0 HA SER A 11 6.761 -1.918 5.361 1.00 0.60 H new ATOM 0 HB2 SER A 11 5.167 -3.388 6.539 1.00 0.79 H new ATOM 0 HB3 SER A 11 5.214 -1.745 7.148 1.00 0.79 H new ATOM 0 HG SER A 11 3.260 -1.315 6.008 1.00 1.41 H new ATOM 150 N CYS A 12 5.191 -2.517 2.709 1.00 0.48 N ATOM 151 CA CYS A 12 5.083 -3.421 1.565 1.00 0.52 C ATOM 152 C CYS A 12 3.959 -4.454 1.734 1.00 0.43 C ATOM 153 O CYS A 12 3.828 -5.402 0.962 1.00 0.74 O ATOM 154 CB CYS A 12 6.447 -3.954 1.084 1.00 0.73 C ATOM 155 SG CYS A 12 6.535 -5.553 0.268 1.00 2.81 S ATOM 0 H CYS A 12 4.890 -1.562 2.513 1.00 0.48 H new ATOM 0 HA CYS A 12 4.749 -2.832 0.711 1.00 0.52 H new ATOM 0 HB2 CYS A 12 6.864 -3.215 0.400 1.00 0.73 H new ATOM 0 HB3 CYS A 12 7.106 -3.993 1.951 1.00 0.73 H new ATOM 0 HG CYS A 12 5.350 -6.085 0.227 1.00 2.81 H new ATOM 160 N GLU A 13 3.039 -4.220 2.670 1.00 0.30 N ATOM 161 CA GLU A 13 1.973 -5.165 2.954 1.00 0.36 C ATOM 162 C GLU A 13 0.758 -4.879 2.064 1.00 0.31 C ATOM 163 O GLU A 13 -0.210 -4.257 2.510 1.00 0.37 O ATOM 164 CB GLU A 13 1.631 -5.121 4.449 1.00 0.52 C ATOM 165 CG GLU A 13 2.857 -5.416 5.326 1.00 1.39 C ATOM 166 CD GLU A 13 3.416 -6.800 5.083 1.00 2.26 C ATOM 167 OE1 GLU A 13 2.759 -7.786 5.465 1.00 2.37 O ATOM 168 OE2 GLU A 13 4.547 -6.929 4.578 1.00 3.63 O ATOM 0 H GLU A 13 3.016 -3.377 3.244 1.00 0.30 H new ATOM 0 HA GLU A 13 2.302 -6.178 2.722 1.00 0.36 H new ATOM 0 HB2 GLU A 13 1.232 -4.139 4.701 1.00 0.52 H new ATOM 0 HB3 GLU A 13 0.848 -5.848 4.664 1.00 0.52 H new ATOM 0 HG2 GLU A 13 3.630 -4.674 5.127 1.00 1.39 H new ATOM 0 HG3 GLU A 13 2.582 -5.317 6.376 1.00 1.39 H new ATOM 175 N HIS A 14 0.775 -5.344 0.811 1.00 0.30 N ATOM 176 CA HIS A 14 -0.351 -5.159 -0.104 1.00 0.32 C ATOM 177 C HIS A 14 -1.643 -5.675 0.514 1.00 0.32 C ATOM 178 O HIS A 14 -2.724 -5.133 0.276 1.00 0.37 O ATOM 179 CB HIS A 14 -0.097 -5.769 -1.489 1.00 0.35 C ATOM 180 CG HIS A 14 -0.831 -7.054 -1.790 1.00 0.39 C ATOM 181 ND1 HIS A 14 -2.189 -7.207 -1.989 1.00 0.45 N ATOM 182 CD2 HIS A 14 -0.269 -8.294 -1.834 1.00 0.46 C ATOM 183 CE1 HIS A 14 -2.431 -8.522 -2.114 1.00 0.56 C ATOM 184 NE2 HIS A 14 -1.291 -9.227 -2.035 1.00 0.57 N ATOM 0 H HIS A 14 1.561 -5.853 0.408 1.00 0.30 H new ATOM 0 HA HIS A 14 -0.459 -4.086 -0.264 1.00 0.32 H new ATOM 0 HB2 HIS A 14 -0.370 -5.032 -2.244 1.00 0.35 H new ATOM 0 HB3 HIS A 14 0.973 -5.951 -1.593 1.00 0.35 H new ATOM 0 HD2 HIS A 14 0.783 -8.518 -1.732 1.00 0.46 H new ATOM 0 HE1 HIS A 14 -3.410 -8.954 -2.259 1.00 0.56 H new ATOM 0 HE2 HIS A 14 -1.191 -10.239 -2.107 1.00 0.57 H new ATOM 192 N THR A 15 -1.564 -6.753 1.285 1.00 0.34 N ATOM 193 CA THR A 15 -2.759 -7.342 1.840 1.00 0.39 C ATOM 194 C THR A 15 -3.409 -6.368 2.836 1.00 0.45 C ATOM 195 O THR A 15 -4.632 -6.353 2.979 1.00 0.65 O ATOM 196 CB THR A 15 -2.441 -8.711 2.441 1.00 0.55 C ATOM 197 OG1 THR A 15 -1.482 -8.598 3.473 1.00 0.75 O ATOM 198 CG2 THR A 15 -1.911 -9.640 1.346 1.00 0.66 C ATOM 0 H THR A 15 -0.695 -7.226 1.533 1.00 0.34 H new ATOM 0 HA THR A 15 -3.493 -7.517 1.054 1.00 0.39 H new ATOM 0 HB THR A 15 -3.356 -9.124 2.865 1.00 0.55 H new ATOM 0 HG1 THR A 15 -1.295 -9.485 3.844 1.00 0.75 H new ATOM 0 HG21 THR A 15 -1.684 -10.616 1.775 1.00 0.66 H new ATOM 0 HG22 THR A 15 -2.666 -9.752 0.567 1.00 0.66 H new ATOM 0 HG23 THR A 15 -1.005 -9.214 0.915 1.00 0.66 H new ATOM 206 N MET A 16 -2.610 -5.511 3.486 1.00 0.39 N ATOM 207 CA MET A 16 -3.093 -4.466 4.379 1.00 0.42 C ATOM 208 C MET A 16 -3.457 -3.186 3.633 1.00 0.36 C ATOM 209 O MET A 16 -3.942 -2.237 4.254 1.00 0.41 O ATOM 210 CB MET A 16 -2.040 -4.127 5.441 1.00 0.48 C ATOM 211 CG MET A 16 -2.662 -4.271 6.830 1.00 0.91 C ATOM 212 SD MET A 16 -3.058 -5.943 7.399 1.00 1.44 S ATOM 213 CE MET A 16 -1.422 -6.680 7.349 1.00 3.00 C ATOM 0 H MET A 16 -1.594 -5.530 3.400 1.00 0.39 H new ATOM 0 HA MET A 16 -3.992 -4.861 4.851 1.00 0.42 H new ATOM 0 HB2 MET A 16 -1.181 -4.791 5.344 1.00 0.48 H new ATOM 0 HB3 MET A 16 -1.675 -3.110 5.297 1.00 0.48 H new ATOM 0 HG2 MET A 16 -1.980 -3.823 7.552 1.00 0.91 H new ATOM 0 HG3 MET A 16 -3.579 -3.683 6.850 1.00 0.91 H new ATOM 0 HE1 MET A 16 -1.417 -7.595 7.941 1.00 3.00 H new ATOM 0 HE2 MET A 16 -1.160 -6.914 6.317 1.00 3.00 H new ATOM 0 HE3 MET A 16 -0.694 -5.979 7.758 1.00 3.00 H new ATOM 223 N CYS A 17 -3.254 -3.138 2.318 1.00 0.38 N ATOM 224 CA CYS A 17 -3.458 -1.934 1.522 1.00 0.38 C ATOM 225 C CYS A 17 -4.863 -1.353 1.664 1.00 0.32 C ATOM 226 O CYS A 17 -5.093 -0.191 1.348 1.00 0.37 O ATOM 227 CB CYS A 17 -3.143 -2.219 0.059 1.00 0.50 C ATOM 228 SG CYS A 17 -2.949 -0.745 -0.932 1.00 1.21 S ATOM 0 H CYS A 17 -2.941 -3.941 1.773 1.00 0.38 H new ATOM 0 HA CYS A 17 -2.773 -1.178 1.906 1.00 0.38 H new ATOM 0 HB2 CYS A 17 -2.228 -2.808 0.001 1.00 0.50 H new ATOM 0 HB3 CYS A 17 -3.942 -2.828 -0.364 1.00 0.50 H new ATOM 233 N GLY A 18 -5.798 -2.132 2.213 1.00 0.32 N ATOM 234 CA GLY A 18 -7.138 -1.689 2.541 1.00 0.37 C ATOM 235 C GLY A 18 -7.181 -0.455 3.446 1.00 0.29 C ATOM 236 O GLY A 18 -8.232 0.172 3.555 1.00 0.38 O ATOM 0 H GLY A 18 -5.631 -3.111 2.444 1.00 0.32 H new ATOM 0 HA2 GLY A 18 -7.673 -1.468 1.617 1.00 0.37 H new ATOM 0 HA3 GLY A 18 -7.670 -2.505 3.031 1.00 0.37 H new ATOM 240 N TYR A 19 -6.090 -0.092 4.128 1.00 0.23 N ATOM 241 CA TYR A 19 -6.044 1.170 4.852 1.00 0.26 C ATOM 242 C TYR A 19 -6.127 2.354 3.875 1.00 0.29 C ATOM 243 O TYR A 19 -6.758 3.372 4.170 1.00 0.49 O ATOM 244 CB TYR A 19 -4.805 1.201 5.766 1.00 0.29 C ATOM 245 CG TYR A 19 -4.888 0.284 6.980 1.00 0.41 C ATOM 246 CD1 TYR A 19 -6.073 0.255 7.744 1.00 0.68 C ATOM 247 CD2 TYR A 19 -3.839 -0.595 7.312 1.00 0.80 C ATOM 248 CE1 TYR A 19 -6.313 -0.802 8.635 1.00 0.90 C ATOM 249 CE2 TYR A 19 -4.027 -1.554 8.326 1.00 0.95 C ATOM 250 CZ TYR A 19 -5.272 -1.680 8.963 1.00 0.85 C ATOM 251 OH TYR A 19 -5.521 -2.734 9.786 1.00 1.11 O ATOM 0 H TYR A 19 -5.239 -0.651 4.190 1.00 0.23 H new ATOM 0 HA TYR A 19 -6.913 1.263 5.504 1.00 0.26 H new ATOM 0 HB2 TYR A 19 -3.929 0.925 5.178 1.00 0.29 H new ATOM 0 HB3 TYR A 19 -4.649 2.224 6.110 1.00 0.29 H new ATOM 0 HD1 TYR A 19 -6.798 1.049 7.643 1.00 0.68 H new ATOM 0 HD2 TYR A 19 -2.895 -0.534 6.791 1.00 0.80 H new ATOM 0 HE1 TYR A 19 -7.294 -0.938 9.065 1.00 0.90 H new ATOM 0 HE2 TYR A 19 -3.209 -2.196 8.615 1.00 0.95 H new ATOM 0 HH TYR A 19 -4.698 -3.249 9.916 1.00 1.11 H new ATOM 261 N CYS A 20 -5.539 2.226 2.689 1.00 0.24 N ATOM 262 CA CYS A 20 -5.686 3.197 1.611 1.00 0.24 C ATOM 263 C CYS A 20 -7.024 2.978 0.916 1.00 0.30 C ATOM 264 O CYS A 20 -7.613 1.906 1.042 1.00 0.54 O ATOM 265 CB CYS A 20 -4.553 3.030 0.601 1.00 0.26 C ATOM 266 SG CYS A 20 -2.889 3.199 1.255 1.00 0.31 S ATOM 0 H CYS A 20 -4.941 1.436 2.447 1.00 0.24 H new ATOM 0 HA CYS A 20 -5.647 4.204 2.026 1.00 0.24 H new ATOM 0 HB2 CYS A 20 -4.644 2.046 0.141 1.00 0.26 H new ATOM 0 HB3 CYS A 20 -4.688 3.766 -0.192 1.00 0.26 H new ATOM 271 N GLN A 21 -7.526 3.968 0.175 1.00 0.28 N ATOM 272 CA GLN A 21 -8.754 3.806 -0.598 1.00 0.28 C ATOM 273 C GLN A 21 -8.673 4.693 -1.840 1.00 0.41 C ATOM 274 O GLN A 21 -7.807 5.561 -1.911 1.00 0.52 O ATOM 275 CB GLN A 21 -10.001 4.039 0.275 1.00 0.47 C ATOM 276 CG GLN A 21 -10.026 5.363 1.050 1.00 1.12 C ATOM 277 CD GLN A 21 -10.049 6.586 0.145 1.00 2.70 C ATOM 278 OE1 GLN A 21 -9.216 7.479 0.290 1.00 3.89 O ATOM 279 NE2 GLN A 21 -10.981 6.625 -0.798 1.00 4.08 N ATOM 0 H GLN A 21 -7.099 4.891 0.095 1.00 0.28 H new ATOM 0 HA GLN A 21 -8.857 2.778 -0.944 1.00 0.28 H new ATOM 0 HB2 GLN A 21 -10.883 3.995 -0.363 1.00 0.47 H new ATOM 0 HB3 GLN A 21 -10.082 3.219 0.988 1.00 0.47 H new ATOM 0 HG2 GLN A 21 -10.903 5.381 1.697 1.00 1.12 H new ATOM 0 HG3 GLN A 21 -9.151 5.414 1.697 1.00 1.12 H new ATOM 0 HE21 GLN A 21 -11.653 5.862 -0.883 1.00 4.08 H new ATOM 0 HE22 GLN A 21 -11.026 7.418 -1.438 1.00 4.08 H new ATOM 288 N GLY A 22 -9.546 4.486 -2.818 1.00 0.55 N ATOM 289 CA GLY A 22 -9.590 5.318 -4.008 1.00 0.77 C ATOM 290 C GLY A 22 -8.276 5.186 -4.777 1.00 0.56 C ATOM 291 O GLY A 22 -7.730 4.081 -4.837 1.00 0.62 O ATOM 0 H GLY A 22 -10.240 3.739 -2.806 1.00 0.55 H new ATOM 0 HA2 GLY A 22 -10.425 5.019 -4.642 1.00 0.77 H new ATOM 0 HA3 GLY A 22 -9.757 6.359 -3.730 1.00 0.77 H new ATOM 295 N PRO A 23 -7.721 6.277 -5.330 1.00 0.43 N ATOM 296 CA PRO A 23 -6.463 6.208 -6.056 1.00 0.37 C ATOM 297 C PRO A 23 -5.376 5.635 -5.166 1.00 0.32 C ATOM 298 O PRO A 23 -4.530 4.869 -5.612 1.00 0.43 O ATOM 299 CB PRO A 23 -6.147 7.636 -6.503 1.00 0.51 C ATOM 300 CG PRO A 23 -6.930 8.505 -5.519 1.00 0.64 C ATOM 301 CD PRO A 23 -8.154 7.658 -5.181 1.00 0.58 C ATOM 0 HA PRO A 23 -6.526 5.549 -6.922 1.00 0.37 H new ATOM 0 HB2 PRO A 23 -5.078 7.843 -6.457 1.00 0.51 H new ATOM 0 HB3 PRO A 23 -6.462 7.813 -7.532 1.00 0.51 H new ATOM 0 HG2 PRO A 23 -6.342 8.732 -4.630 1.00 0.64 H new ATOM 0 HG3 PRO A 23 -7.214 9.458 -5.965 1.00 0.64 H new ATOM 0 HD2 PRO A 23 -8.499 7.854 -4.166 1.00 0.58 H new ATOM 0 HD3 PRO A 23 -8.985 7.884 -5.850 1.00 0.58 H new ATOM 309 N LEU A 24 -5.408 5.974 -3.885 1.00 0.26 N ATOM 310 CA LEU A 24 -4.379 5.580 -2.966 1.00 0.27 C ATOM 311 C LEU A 24 -4.388 4.080 -2.758 1.00 0.22 C ATOM 312 O LEU A 24 -3.340 3.536 -2.451 1.00 0.21 O ATOM 313 CB LEU A 24 -4.614 6.302 -1.656 1.00 0.30 C ATOM 314 CG LEU A 24 -4.007 7.681 -1.786 1.00 0.46 C ATOM 315 CD1 LEU A 24 -4.738 8.553 -0.795 1.00 0.92 C ATOM 316 CD2 LEU A 24 -2.511 7.668 -1.506 1.00 0.26 C ATOM 0 H LEU A 24 -6.153 6.530 -3.465 1.00 0.26 H new ATOM 0 HA LEU A 24 -3.402 5.846 -3.369 1.00 0.27 H new ATOM 0 HB2 LEU A 24 -5.680 6.370 -1.441 1.00 0.30 H new ATOM 0 HB3 LEU A 24 -4.157 5.757 -0.830 1.00 0.30 H new ATOM 0 HG LEU A 24 -4.114 8.057 -2.804 1.00 0.46 H new ATOM 0 HD11 LEU A 24 -4.342 9.568 -0.842 1.00 0.92 H new ATOM 0 HD12 LEU A 24 -5.801 8.567 -1.037 1.00 0.92 H new ATOM 0 HD13 LEU A 24 -4.600 8.156 0.211 1.00 0.92 H new ATOM 0 HD21 LEU A 24 -2.113 8.677 -1.610 1.00 0.26 H new ATOM 0 HD22 LEU A 24 -2.334 7.310 -0.492 1.00 0.26 H new ATOM 0 HD23 LEU A 24 -2.014 7.007 -2.216 1.00 0.26 H new ATOM 328 N TYR A 25 -5.528 3.400 -2.898 1.00 0.25 N ATOM 329 CA TYR A 25 -5.524 1.945 -2.914 1.00 0.27 C ATOM 330 C TYR A 25 -4.603 1.482 -4.027 1.00 0.24 C ATOM 331 O TYR A 25 -3.658 0.742 -3.784 1.00 0.26 O ATOM 332 CB TYR A 25 -6.945 1.416 -3.107 1.00 0.34 C ATOM 333 CG TYR A 25 -7.037 -0.087 -3.023 1.00 0.37 C ATOM 334 CD1 TYR A 25 -6.774 -0.732 -1.801 1.00 1.59 C ATOM 335 CD2 TYR A 25 -7.346 -0.841 -4.168 1.00 1.87 C ATOM 336 CE1 TYR A 25 -6.760 -2.133 -1.742 1.00 1.59 C ATOM 337 CE2 TYR A 25 -7.417 -2.238 -4.083 1.00 1.95 C ATOM 338 CZ TYR A 25 -7.061 -2.883 -2.889 1.00 0.75 C ATOM 339 OH TYR A 25 -6.962 -4.242 -2.870 1.00 0.95 O ATOM 0 H TYR A 25 -6.448 3.829 -3.000 1.00 0.25 H new ATOM 0 HA TYR A 25 -5.160 1.555 -1.964 1.00 0.27 H new ATOM 0 HB2 TYR A 25 -7.595 1.856 -2.351 1.00 0.34 H new ATOM 0 HB3 TYR A 25 -7.318 1.743 -4.078 1.00 0.34 H new ATOM 0 HD1 TYR A 25 -6.584 -0.150 -0.911 1.00 1.59 H new ATOM 0 HD2 TYR A 25 -7.528 -0.346 -5.110 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -6.518 -2.633 -0.816 1.00 1.59 H new ATOM 0 HE2 TYR A 25 -7.745 -2.816 -4.934 1.00 1.95 H new ATOM 0 HH TYR A 25 -7.208 -4.600 -3.748 1.00 0.95 H new ATOM 349 N MET A 26 -4.848 1.953 -5.244 1.00 0.25 N ATOM 350 CA MET A 26 -4.051 1.575 -6.378 1.00 0.26 C ATOM 351 C MET A 26 -2.591 1.939 -6.139 1.00 0.19 C ATOM 352 O MET A 26 -1.709 1.119 -6.376 1.00 0.32 O ATOM 353 CB MET A 26 -4.629 2.245 -7.621 1.00 0.41 C ATOM 354 CG MET A 26 -6.136 1.984 -7.750 1.00 1.19 C ATOM 355 SD MET A 26 -6.782 2.047 -9.433 1.00 2.42 S ATOM 356 CE MET A 26 -6.011 0.556 -10.091 1.00 2.36 C ATOM 0 H MET A 26 -5.603 2.604 -5.460 1.00 0.25 H new ATOM 0 HA MET A 26 -4.079 0.496 -6.529 1.00 0.26 H new ATOM 0 HB2 MET A 26 -4.447 3.319 -7.575 1.00 0.41 H new ATOM 0 HB3 MET A 26 -4.117 1.873 -8.508 1.00 0.41 H new ATOM 0 HG2 MET A 26 -6.356 1.003 -7.329 1.00 1.19 H new ATOM 0 HG3 MET A 26 -6.669 2.717 -7.145 1.00 1.19 H new ATOM 0 HE1 MET A 26 -6.572 0.209 -10.959 1.00 2.36 H new ATOM 0 HE2 MET A 26 -4.985 0.777 -10.387 1.00 2.36 H new ATOM 0 HE3 MET A 26 -6.009 -0.220 -9.326 1.00 2.36 H new ATOM 366 N THR A 27 -2.318 3.146 -5.656 1.00 0.26 N ATOM 367 CA THR A 27 -0.958 3.602 -5.455 1.00 0.24 C ATOM 368 C THR A 27 -0.238 2.762 -4.412 1.00 0.19 C ATOM 369 O THR A 27 0.843 2.238 -4.674 1.00 0.20 O ATOM 370 CB THR A 27 -0.924 5.113 -5.209 1.00 0.40 C ATOM 371 OG1 THR A 27 -0.938 5.774 -6.457 1.00 0.59 O ATOM 372 CG2 THR A 27 0.343 5.565 -4.487 1.00 0.38 C ATOM 0 H THR A 27 -3.031 3.827 -5.396 1.00 0.26 H new ATOM 0 HA THR A 27 -0.385 3.448 -6.370 1.00 0.24 H new ATOM 0 HB THR A 27 -1.788 5.354 -4.590 1.00 0.40 H new ATOM 0 HG1 THR A 27 -0.918 6.743 -6.314 1.00 0.59 H new ATOM 0 HG21 THR A 27 0.312 6.645 -4.340 1.00 0.38 H new ATOM 0 HG22 THR A 27 0.407 5.068 -3.519 1.00 0.38 H new ATOM 0 HG23 THR A 27 1.216 5.305 -5.086 1.00 0.38 H new ATOM 380 N CYS A 28 -0.844 2.593 -3.243 1.00 0.22 N ATOM 381 CA CYS A 28 -0.316 1.689 -2.246 1.00 0.25 C ATOM 382 C CYS A 28 -0.139 0.304 -2.833 1.00 0.25 C ATOM 383 O CYS A 28 0.871 -0.322 -2.541 1.00 0.28 O ATOM 384 CB CYS A 28 -1.196 1.678 -1.002 1.00 0.35 C ATOM 385 SG CYS A 28 -1.247 0.130 -0.099 1.00 1.37 S ATOM 0 H CYS A 28 -1.701 3.073 -2.968 1.00 0.22 H new ATOM 0 HA CYS A 28 0.667 2.042 -1.935 1.00 0.25 H new ATOM 0 HB2 CYS A 28 -0.849 2.460 -0.327 1.00 0.35 H new ATOM 0 HB3 CYS A 28 -2.212 1.939 -1.296 1.00 0.35 H new ATOM 390 N ILE A 29 -1.043 -0.176 -3.691 1.00 0.26 N ATOM 391 CA ILE A 29 -0.833 -1.467 -4.284 1.00 0.29 C ATOM 392 C ILE A 29 0.457 -1.429 -5.072 1.00 0.31 C ATOM 393 O ILE A 29 1.354 -2.198 -4.770 1.00 0.38 O ATOM 394 CB ILE A 29 -2.021 -1.972 -5.110 1.00 0.30 C ATOM 395 CG1 ILE A 29 -3.167 -2.465 -4.219 1.00 0.32 C ATOM 396 CG2 ILE A 29 -1.537 -3.108 -6.017 1.00 0.31 C ATOM 397 CD1 ILE A 29 -2.780 -3.659 -3.343 1.00 0.30 C ATOM 0 H ILE A 29 -1.897 0.304 -3.974 1.00 0.26 H new ATOM 0 HA ILE A 29 -0.749 -2.202 -3.484 1.00 0.29 H new ATOM 0 HB ILE A 29 -2.408 -1.145 -5.705 1.00 0.30 H new ATOM 0 HG12 ILE A 29 -3.500 -1.647 -3.580 1.00 0.32 H new ATOM 0 HG13 ILE A 29 -4.013 -2.743 -4.847 1.00 0.32 H new ATOM 0 HG21 ILE A 29 -2.371 -3.479 -6.612 1.00 0.31 H new ATOM 0 HG22 ILE A 29 -0.755 -2.737 -6.680 1.00 0.31 H new ATOM 0 HG23 ILE A 29 -1.139 -3.918 -5.405 1.00 0.31 H new ATOM 0 HD11 ILE A 29 -3.635 -3.958 -2.737 1.00 0.30 H new ATOM 0 HD12 ILE A 29 -2.475 -4.492 -3.977 1.00 0.30 H new ATOM 0 HD13 ILE A 29 -1.954 -3.378 -2.690 1.00 0.30 H new ATOM 409 N GLY A 30 0.548 -0.532 -6.048 1.00 0.29 N ATOM 410 CA GLY A 30 1.730 -0.323 -6.862 1.00 0.35 C ATOM 411 C GLY A 30 2.963 -0.455 -5.984 1.00 0.52 C ATOM 412 O GLY A 30 3.741 -1.384 -6.159 1.00 1.12 O ATOM 0 H GLY A 30 -0.224 0.086 -6.298 1.00 0.29 H new ATOM 0 HA2 GLY A 30 1.764 -1.052 -7.671 1.00 0.35 H new ATOM 0 HA3 GLY A 30 1.700 0.664 -7.323 1.00 0.35 H new ATOM 416 N ILE A 31 3.054 0.403 -4.972 1.00 0.25 N ATOM 417 CA ILE A 31 4.192 0.481 -4.066 1.00 0.34 C ATOM 418 C ILE A 31 4.457 -0.874 -3.410 1.00 0.35 C ATOM 419 O ILE A 31 5.569 -1.396 -3.468 1.00 0.50 O ATOM 420 CB ILE A 31 3.896 1.559 -3.002 1.00 0.44 C ATOM 421 CG1 ILE A 31 4.249 2.940 -3.565 1.00 0.56 C ATOM 422 CG2 ILE A 31 4.723 1.321 -1.729 1.00 0.51 C ATOM 423 CD1 ILE A 31 3.562 4.079 -2.804 1.00 0.65 C ATOM 0 H ILE A 31 2.321 1.078 -4.755 1.00 0.25 H new ATOM 0 HA ILE A 31 5.089 0.752 -4.623 1.00 0.34 H new ATOM 0 HB ILE A 31 2.837 1.506 -2.750 1.00 0.44 H new ATOM 0 HG12 ILE A 31 5.329 3.080 -3.524 1.00 0.56 H new ATOM 0 HG13 ILE A 31 3.962 2.984 -4.616 1.00 0.56 H new ATOM 0 HG21 ILE A 31 4.494 2.095 -0.997 1.00 0.51 H new ATOM 0 HG22 ILE A 31 4.477 0.344 -1.313 1.00 0.51 H new ATOM 0 HG23 ILE A 31 5.785 1.355 -1.973 1.00 0.51 H new ATOM 0 HD11 ILE A 31 3.847 5.035 -3.244 1.00 0.65 H new ATOM 0 HD12 ILE A 31 2.481 3.958 -2.867 1.00 0.65 H new ATOM 0 HD13 ILE A 31 3.869 4.055 -1.758 1.00 0.65 H new ATOM 435 N THR A 32 3.465 -1.412 -2.710 1.00 0.28 N ATOM 436 CA THR A 32 3.664 -2.600 -1.903 1.00 0.27 C ATOM 437 C THR A 32 4.049 -3.783 -2.777 1.00 0.30 C ATOM 438 O THR A 32 4.925 -4.569 -2.432 1.00 0.46 O ATOM 439 CB THR A 32 2.412 -2.912 -1.075 1.00 0.24 C ATOM 440 OG1 THR A 32 1.258 -2.967 -1.885 1.00 0.26 O ATOM 441 CG2 THR A 32 2.177 -1.850 -0.004 1.00 0.36 C ATOM 0 H THR A 32 2.515 -1.041 -2.688 1.00 0.28 H new ATOM 0 HA THR A 32 4.484 -2.410 -1.211 1.00 0.27 H new ATOM 0 HB THR A 32 2.587 -3.882 -0.610 1.00 0.24 H new ATOM 0 HG1 THR A 32 0.948 -2.057 -2.075 1.00 0.26 H new ATOM 0 HG21 THR A 32 1.282 -2.100 0.566 1.00 0.36 H new ATOM 0 HG22 THR A 32 3.036 -1.813 0.666 1.00 0.36 H new ATOM 0 HG23 THR A 32 2.045 -0.878 -0.479 1.00 0.36 H new ATOM 449 N THR A 33 3.373 -3.899 -3.909 1.00 0.26 N ATOM 450 CA THR A 33 3.553 -4.953 -4.875 1.00 0.30 C ATOM 451 C THR A 33 4.728 -4.607 -5.814 1.00 0.40 C ATOM 452 O THR A 33 4.944 -5.311 -6.799 1.00 0.56 O ATOM 453 CB THR A 33 2.185 -5.238 -5.539 1.00 0.28 C ATOM 454 OG1 THR A 33 1.804 -4.223 -6.447 1.00 0.29 O ATOM 455 CG2 THR A 33 1.090 -5.419 -4.490 1.00 0.30 C ATOM 0 H THR A 33 2.655 -3.229 -4.184 1.00 0.26 H new ATOM 0 HA THR A 33 3.857 -5.898 -4.425 1.00 0.30 H new ATOM 0 HB THR A 33 2.306 -6.165 -6.100 1.00 0.28 H new ATOM 0 HG1 THR A 33 1.851 -3.351 -6.002 1.00 0.29 H new ATOM 0 HG21 THR A 33 0.140 -5.618 -4.986 1.00 0.30 H new ATOM 0 HG22 THR A 33 1.343 -6.257 -3.841 1.00 0.30 H new ATOM 0 HG23 THR A 33 1.004 -4.511 -3.893 1.00 0.30 H new ATOM 463 N ASP A 34 5.490 -3.529 -5.548 1.00 0.41 N ATOM 464 CA ASP A 34 6.637 -3.138 -6.367 1.00 0.52 C ATOM 465 C ASP A 34 7.844 -3.975 -5.942 1.00 0.51 C ATOM 466 O ASP A 34 8.027 -4.183 -4.741 1.00 0.49 O ATOM 467 CB ASP A 34 6.961 -1.652 -6.131 1.00 0.74 C ATOM 468 CG ASP A 34 7.826 -1.046 -7.206 1.00 1.03 C ATOM 469 OD1 ASP A 34 8.960 -1.517 -7.400 1.00 1.51 O ATOM 470 OD2 ASP A 34 7.386 -0.047 -7.814 1.00 2.49 O ATOM 0 H ASP A 34 5.321 -2.908 -4.756 1.00 0.41 H new ATOM 0 HA ASP A 34 6.408 -3.298 -7.421 1.00 0.52 H new ATOM 0 HB2 ASP A 34 6.029 -1.091 -6.067 1.00 0.74 H new ATOM 0 HB3 ASP A 34 7.463 -1.546 -5.169 1.00 0.74 H new