USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 Single : A 1 GLU N :NH3+ 161:sc= -0.19 (180deg=-0.326) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 147:sc= -0.337 (180deg=-1.54!) USER MOD Single : A 14 THR OG1 : rot -84:sc= 0.166 USER MOD Single : A 20 LYS NZ :NH3+ -107:sc= 1.13 (180deg=-1.38) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.797 K(o=-0.8,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0318 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.741 3.401 -2.701 1.00 10.50 N ATOM 2 CA GLU A 1 -12.920 4.401 -1.625 1.00 10.04 C ATOM 3 C GLU A 1 -13.395 3.736 -0.335 1.00 9.26 C ATOM 4 O GLU A 1 -12.663 3.696 0.653 1.00 9.23 O ATOM 5 CB GLU A 1 -13.890 5.502 -2.065 1.00 10.50 C ATOM 6 CG GLU A 1 -15.120 4.992 -2.793 1.00 10.97 C ATOM 7 CD GLU A 1 -16.015 6.113 -3.274 1.00 11.71 C ATOM 8 OE1 GLU A 1 -15.643 6.802 -4.242 1.00 12.08 O ATOM 9 OE2 GLU A 1 -17.100 6.300 -2.691 1.00 12.06 O ATOM 0 H1 GLU A 1 -12.737 3.881 -3.624 1.00 10.50 H new ATOM 0 H2 GLU A 1 -11.838 2.903 -2.565 1.00 10.50 H new ATOM 0 H3 GLU A 1 -13.522 2.715 -2.671 1.00 10.50 H new ATOM 0 HA GLU A 1 -11.953 4.862 -1.426 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -14.208 6.063 -1.186 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -13.360 6.199 -2.714 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -14.809 4.388 -3.646 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -15.686 4.339 -2.129 1.00 10.97 H new ATOM 18 N ASN A 2 -14.606 3.195 -0.345 1.00 8.86 N ATOM 19 CA ASN A 2 -15.142 2.527 0.829 1.00 8.32 C ATOM 20 C ASN A 2 -14.857 1.039 0.756 1.00 7.55 C ATOM 21 O ASN A 2 -15.251 0.367 -0.199 1.00 7.54 O ATOM 22 CB ASN A 2 -16.648 2.744 0.965 1.00 8.75 C ATOM 23 CG ASN A 2 -17.207 2.085 2.213 1.00 9.03 C ATOM 24 OD1 ASN A 2 -16.553 2.046 3.256 1.00 9.05 O ATOM 25 ND2 ASN A 2 -18.410 1.548 2.116 1.00 9.50 N ATOM 0 H ASN A 2 -15.232 3.206 -1.150 1.00 8.86 H new ATOM 0 HA ASN A 2 -14.653 2.959 1.702 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -16.859 3.813 0.994 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -17.153 2.343 0.086 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -18.827 1.082 2.922 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -18.922 1.600 1.235 1.00 9.50 H new ATOM 32 N PHE A 3 -14.160 0.543 1.765 1.00 7.21 N ATOM 33 CA PHE A 3 -13.842 -0.869 1.877 1.00 6.75 C ATOM 34 C PHE A 3 -13.497 -1.176 3.330 1.00 6.33 C ATOM 35 O PHE A 3 -12.925 -0.328 4.016 1.00 6.52 O ATOM 36 CB PHE A 3 -12.661 -1.215 0.958 1.00 7.16 C ATOM 37 CG PHE A 3 -12.330 -2.680 0.908 1.00 7.59 C ATOM 38 CD1 PHE A 3 -13.110 -3.556 0.170 1.00 8.15 C ATOM 39 CD2 PHE A 3 -11.237 -3.181 1.600 1.00 7.71 C ATOM 40 CE1 PHE A 3 -12.804 -4.903 0.119 1.00 8.82 C ATOM 41 CE2 PHE A 3 -10.929 -4.528 1.554 1.00 8.43 C ATOM 42 CZ PHE A 3 -11.726 -5.391 0.820 1.00 8.99 C ATOM 0 H PHE A 3 -13.798 1.111 2.531 1.00 7.21 H new ATOM 0 HA PHE A 3 -14.698 -1.471 1.571 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -12.887 -0.870 -0.051 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -11.781 -0.666 1.293 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -13.966 -3.182 -0.371 1.00 8.15 H new ATOM 0 HD2 PHE A 3 -10.620 -2.512 2.181 1.00 7.71 H new ATOM 0 HE1 PHE A 3 -13.412 -5.573 -0.472 1.00 8.82 H new ATOM 0 HE2 PHE A 3 -10.070 -4.906 2.088 1.00 8.43 H new ATOM 0 HZ PHE A 3 -11.501 -6.447 0.798 1.00 8.99 H new ATOM 52 N SER A 4 -13.860 -2.360 3.807 1.00 6.16 N ATOM 53 CA SER A 4 -13.538 -2.747 5.170 1.00 6.20 C ATOM 54 C SER A 4 -12.034 -2.983 5.284 1.00 5.49 C ATOM 55 O SER A 4 -11.536 -4.068 4.991 1.00 5.88 O ATOM 56 CB SER A 4 -14.323 -4.002 5.580 1.00 6.76 C ATOM 57 OG SER A 4 -14.232 -4.232 6.975 1.00 6.99 O ATOM 0 H SER A 4 -14.373 -3.062 3.274 1.00 6.16 H new ATOM 0 HA SER A 4 -13.825 -1.944 5.849 1.00 6.20 H new ATOM 0 HB2 SER A 4 -15.369 -3.889 5.295 1.00 6.76 H new ATOM 0 HB3 SER A 4 -13.938 -4.867 5.041 1.00 6.76 H new ATOM 0 HG SER A 4 -14.742 -5.036 7.208 1.00 6.99 H new ATOM 63 N GLY A 5 -11.312 -1.936 5.646 1.00 4.78 N ATOM 64 CA GLY A 5 -9.877 -2.031 5.759 1.00 4.43 C ATOM 65 C GLY A 5 -9.175 -0.978 4.928 1.00 3.58 C ATOM 66 O GLY A 5 -8.166 -0.415 5.344 1.00 3.80 O ATOM 0 H GLY A 5 -11.699 -1.018 5.864 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -9.587 -1.922 6.804 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -9.552 -3.021 5.440 1.00 4.43 H new ATOM 70 N GLY A 6 -9.720 -0.710 3.751 1.00 3.10 N ATOM 71 CA GLY A 6 -9.152 0.299 2.884 1.00 2.68 C ATOM 72 C GLY A 6 -8.695 -0.280 1.557 1.00 2.10 C ATOM 73 O GLY A 6 -9.448 -0.300 0.587 1.00 2.37 O ATOM 0 H GLY A 6 -10.548 -1.176 3.380 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -9.892 1.079 2.703 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -8.306 0.771 3.384 1.00 2.68 H new ATOM 77 N CYS A 7 -7.464 -0.766 1.526 1.00 1.51 N ATOM 78 CA CYS A 7 -6.908 -1.370 0.322 1.00 1.01 C ATOM 79 C CYS A 7 -7.158 -2.874 0.325 1.00 0.75 C ATOM 80 O CYS A 7 -7.654 -3.423 1.312 1.00 0.87 O ATOM 81 CB CYS A 7 -5.410 -1.068 0.230 1.00 0.65 C ATOM 82 SG CYS A 7 -5.023 0.712 0.125 1.00 1.05 S ATOM 0 H CYS A 7 -6.828 -0.754 2.323 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.401 -0.944 -0.552 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.910 -1.488 1.103 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -5.000 -1.572 -0.646 1.00 0.65 H new ATOM 87 N VAL A 8 -6.821 -3.528 -0.777 1.00 0.63 N ATOM 88 CA VAL A 8 -7.054 -4.959 -0.920 1.00 0.60 C ATOM 89 C VAL A 8 -6.099 -5.749 -0.026 1.00 0.39 C ATOM 90 O VAL A 8 -5.056 -5.235 0.391 1.00 0.36 O ATOM 91 CB VAL A 8 -6.887 -5.405 -2.397 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.333 -6.843 -2.596 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.667 -4.492 -3.325 1.00 1.26 C ATOM 0 H VAL A 8 -6.384 -3.090 -1.588 1.00 0.63 H new ATOM 0 HA VAL A 8 -8.079 -5.163 -0.611 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.826 -5.338 -2.639 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.203 -7.123 -3.641 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.733 -7.500 -1.967 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.384 -6.939 -2.323 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.536 -4.823 -4.355 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.725 -4.526 -3.065 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.301 -3.470 -3.222 1.00 1.26 H new ATOM 103 N ALA A 9 -6.471 -6.986 0.286 1.00 0.42 N ATOM 104 CA ALA A 9 -5.633 -7.855 1.097 1.00 0.42 C ATOM 105 C ALA A 9 -4.262 -8.036 0.462 1.00 0.38 C ATOM 106 O ALA A 9 -4.153 -8.425 -0.704 1.00 0.84 O ATOM 107 CB ALA A 9 -6.307 -9.201 1.291 1.00 0.66 C ATOM 0 H ALA A 9 -7.350 -7.408 -0.013 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.496 -7.386 2.071 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.670 -9.843 1.900 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.264 -9.060 1.792 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.471 -9.669 0.320 1.00 0.66 H new ATOM 113 N GLY A 10 -3.220 -7.761 1.231 1.00 0.32 N ATOM 114 CA GLY A 10 -1.873 -7.833 0.707 1.00 0.28 C ATOM 115 C GLY A 10 -1.304 -6.460 0.415 1.00 0.22 C ATOM 116 O GLY A 10 -0.196 -6.340 -0.111 1.00 0.32 O ATOM 0 H GLY A 10 -3.284 -7.488 2.212 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.232 -8.346 1.424 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.870 -8.428 -0.206 1.00 0.28 H new ATOM 120 N TYR A 11 -2.070 -5.421 0.741 1.00 0.14 N ATOM 121 CA TYR A 11 -1.627 -4.052 0.529 1.00 0.14 C ATOM 122 C TYR A 11 -1.529 -3.284 1.824 1.00 0.21 C ATOM 123 O TYR A 11 -2.515 -3.107 2.538 1.00 0.35 O ATOM 124 CB TYR A 11 -2.552 -3.325 -0.431 1.00 0.20 C ATOM 125 CG TYR A 11 -2.524 -3.903 -1.826 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.551 -3.515 -2.733 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.456 -4.844 -2.226 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.508 -4.053 -4.001 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.423 -5.389 -3.492 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.449 -4.991 -4.377 1.00 0.38 C ATOM 131 OH TYR A 11 -2.418 -5.530 -5.642 1.00 0.49 O ATOM 0 H TYR A 11 -2.999 -5.505 1.153 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.630 -4.107 0.092 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.571 -3.366 -0.047 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.269 -2.273 -0.473 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.815 -2.780 -2.442 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.224 -5.157 -1.534 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.743 -3.743 -4.697 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.158 -6.124 -3.787 1.00 0.47 H new ATOM 0 HH TYR A 11 -3.150 -6.174 -5.741 1.00 0.49 H new ATOM 141 N MET A 12 -0.325 -2.825 2.110 1.00 0.28 N ATOM 142 CA MET A 12 -0.098 -1.949 3.236 1.00 0.40 C ATOM 143 C MET A 12 -0.002 -0.534 2.688 1.00 0.34 C ATOM 144 O MET A 12 0.256 -0.349 1.493 1.00 0.41 O ATOM 145 CB MET A 12 1.162 -2.354 4.021 1.00 0.57 C ATOM 146 CG MET A 12 2.473 -2.050 3.309 1.00 1.09 C ATOM 147 SD MET A 12 3.059 -0.373 3.620 1.00 2.12 S ATOM 148 CE MET A 12 3.260 -0.414 5.399 1.00 2.36 C ATOM 0 H MET A 12 0.513 -3.048 1.573 1.00 0.28 H new ATOM 0 HA MET A 12 -0.919 -2.018 3.949 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.157 -1.840 4.982 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.116 -3.423 4.231 1.00 0.57 H new ATOM 0 HG2 MET A 12 3.232 -2.762 3.633 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.341 -2.192 2.236 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.096 0.224 5.686 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.349 -0.054 5.877 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.458 -1.437 5.719 1.00 2.36 H new ATOM 158 N ARG A 13 -0.220 0.463 3.520 1.00 0.39 N ATOM 159 CA ARG A 13 -0.475 1.789 2.996 1.00 0.33 C ATOM 160 C ARG A 13 0.486 2.843 3.510 1.00 0.26 C ATOM 161 O ARG A 13 1.026 2.749 4.614 1.00 0.34 O ATOM 162 CB ARG A 13 -1.926 2.140 3.284 1.00 0.41 C ATOM 163 CG ARG A 13 -2.846 1.125 2.640 1.00 0.56 C ATOM 164 CD ARG A 13 -4.295 1.265 3.056 1.00 0.78 C ATOM 165 NE ARG A 13 -4.518 1.146 4.499 1.00 1.46 N ATOM 166 CZ ARG A 13 -4.948 0.035 5.092 1.00 2.35 C ATOM 167 NH1 ARG A 13 -5.006 -1.106 4.416 1.00 2.82 N ATOM 168 NH2 ARG A 13 -5.297 0.057 6.373 1.00 3.00 N ATOM 0 H ARG A 13 -0.226 0.386 4.537 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.300 1.776 1.920 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.095 2.164 4.360 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.149 3.137 2.904 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -2.778 1.222 1.556 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.500 0.123 2.893 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.666 2.234 2.721 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.884 0.504 2.544 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.333 1.962 5.083 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -4.720 -1.134 3.437 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -5.336 -1.955 4.875 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.236 0.926 6.903 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -5.626 -0.795 6.827 1.00 3.00 H new ATOM 182 N THR A 14 0.705 3.838 2.668 1.00 0.20 N ATOM 183 CA THR A 14 1.650 4.900 2.957 1.00 0.24 C ATOM 184 C THR A 14 0.973 6.058 3.694 1.00 0.20 C ATOM 185 O THR A 14 -0.255 6.099 3.794 1.00 0.20 O ATOM 186 CB THR A 14 2.274 5.424 1.649 1.00 0.34 C ATOM 187 OG1 THR A 14 1.242 5.729 0.699 1.00 0.39 O ATOM 188 CG2 THR A 14 3.233 4.406 1.056 1.00 0.50 C ATOM 0 H THR A 14 0.234 3.932 1.768 1.00 0.20 H new ATOM 0 HA THR A 14 2.429 4.488 3.598 1.00 0.24 H new ATOM 0 HB THR A 14 2.834 6.330 1.880 1.00 0.34 H new ATOM 0 HG1 THR A 14 0.985 4.912 0.222 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.659 4.801 0.134 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.033 4.203 1.767 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.696 3.482 0.841 1.00 0.50 H new ATOM 196 N PRO A 15 1.769 7.023 4.204 1.00 0.30 N ATOM 197 CA PRO A 15 1.245 8.251 4.820 1.00 0.35 C ATOM 198 C PRO A 15 0.548 9.124 3.786 1.00 0.32 C ATOM 199 O PRO A 15 -0.173 10.064 4.114 1.00 0.44 O ATOM 200 CB PRO A 15 2.491 8.965 5.361 1.00 0.50 C ATOM 201 CG PRO A 15 3.588 7.956 5.320 1.00 0.79 C ATOM 202 CD PRO A 15 3.236 6.985 4.229 1.00 0.44 C ATOM 0 HA PRO A 15 0.507 8.040 5.594 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.738 9.835 4.753 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.326 9.322 6.377 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.547 8.434 5.119 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.681 7.445 6.278 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.663 7.284 3.271 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.609 5.984 4.446 1.00 0.44 H new ATOM 210 N ASP A 16 0.786 8.785 2.529 1.00 0.30 N ATOM 211 CA ASP A 16 0.170 9.463 1.401 1.00 0.39 C ATOM 212 C ASP A 16 -1.256 8.961 1.202 1.00 0.38 C ATOM 213 O ASP A 16 -2.113 9.669 0.678 1.00 0.58 O ATOM 214 CB ASP A 16 1.007 9.211 0.145 1.00 0.55 C ATOM 215 CG ASP A 16 0.379 9.765 -1.114 1.00 1.26 C ATOM 216 OD1 ASP A 16 0.608 10.950 -1.424 1.00 1.82 O ATOM 217 OD2 ASP A 16 -0.314 9.007 -1.811 1.00 1.95 O ATOM 0 H ASP A 16 1.415 8.028 2.262 1.00 0.30 H new ATOM 0 HA ASP A 16 0.130 10.535 1.596 1.00 0.39 H new ATOM 0 HB2 ASP A 16 1.992 9.658 0.278 1.00 0.55 H new ATOM 0 HB3 ASP A 16 1.157 8.138 0.026 1.00 0.55 H new ATOM 222 N GLY A 17 -1.504 7.740 1.661 1.00 0.28 N ATOM 223 CA GLY A 17 -2.813 7.136 1.514 1.00 0.35 C ATOM 224 C GLY A 17 -2.886 6.223 0.310 1.00 0.27 C ATOM 225 O GLY A 17 -3.971 5.894 -0.167 1.00 0.38 O ATOM 0 H GLY A 17 -0.816 7.155 2.135 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.053 6.569 2.413 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.565 7.920 1.421 1.00 0.35 H new ATOM 229 N ARG A 18 -1.728 5.803 -0.181 1.00 0.20 N ATOM 230 CA ARG A 18 -1.668 4.956 -1.365 1.00 0.23 C ATOM 231 C ARG A 18 -1.581 3.479 -1.010 1.00 0.24 C ATOM 232 O ARG A 18 -0.935 3.095 -0.029 1.00 0.33 O ATOM 233 CB ARG A 18 -0.479 5.338 -2.240 1.00 0.37 C ATOM 234 CG ARG A 18 -0.844 6.279 -3.377 1.00 0.93 C ATOM 235 CD ARG A 18 0.365 6.648 -4.227 1.00 1.57 C ATOM 236 NE ARG A 18 1.146 7.730 -3.631 1.00 2.09 N ATOM 237 CZ ARG A 18 2.397 8.026 -3.974 1.00 3.01 C ATOM 238 NH1 ARG A 18 3.058 7.261 -4.832 1.00 3.52 N ATOM 239 NH2 ARG A 18 2.989 9.092 -3.453 1.00 3.79 N ATOM 0 H ARG A 18 -0.819 6.034 0.221 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.595 5.118 -1.915 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.283 5.809 -1.619 1.00 0.37 H new ATOM 0 HB3 ARG A 18 -0.037 4.432 -2.655 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -1.600 5.810 -4.007 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -1.289 7.186 -2.968 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.000 5.771 -4.354 1.00 1.57 H new ATOM 0 HD3 ARG A 18 0.031 6.947 -5.221 1.00 1.57 H new ATOM 0 HE ARG A 18 0.704 8.294 -2.906 1.00 2.09 H new ATOM 0 HH11 ARG A 18 2.608 6.439 -5.234 1.00 3.52 H new ATOM 0 HH12 ARG A 18 4.017 7.495 -5.090 1.00 3.52 H new ATOM 0 HH21 ARG A 18 2.485 9.683 -2.791 1.00 3.79 H new ATOM 0 HH22 ARG A 18 3.948 9.321 -3.714 1.00 3.79 H new ATOM 253 N CYS A 19 -2.245 2.664 -1.828 1.00 0.31 N ATOM 254 CA CYS A 19 -2.159 1.216 -1.733 1.00 0.36 C ATOM 255 C CYS A 19 -0.889 0.725 -2.417 1.00 0.36 C ATOM 256 O CYS A 19 -0.706 0.936 -3.616 1.00 0.58 O ATOM 257 CB CYS A 19 -3.361 0.559 -2.423 1.00 0.50 C ATOM 258 SG CYS A 19 -4.999 1.131 -1.857 1.00 0.70 S ATOM 0 H CYS A 19 -2.857 2.994 -2.574 1.00 0.31 H new ATOM 0 HA CYS A 19 -2.149 0.947 -0.677 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.284 0.736 -3.496 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.300 -0.519 -2.273 1.00 0.50 H new ATOM 263 N LYS A 20 -0.010 0.096 -1.662 1.00 0.32 N ATOM 264 CA LYS A 20 1.121 -0.593 -2.253 1.00 0.37 C ATOM 265 C LYS A 20 1.227 -1.973 -1.636 1.00 0.28 C ATOM 266 O LYS A 20 0.648 -2.214 -0.573 1.00 0.33 O ATOM 267 CB LYS A 20 2.424 0.196 -2.062 1.00 0.57 C ATOM 268 CG LYS A 20 2.903 0.285 -0.622 1.00 0.95 C ATOM 269 CD LYS A 20 4.243 0.996 -0.541 1.00 1.22 C ATOM 270 CE LYS A 20 4.718 1.134 0.895 1.00 1.60 C ATOM 271 NZ LYS A 20 5.088 -0.175 1.487 1.00 2.50 N ATOM 0 H LYS A 20 -0.056 0.047 -0.644 1.00 0.32 H new ATOM 0 HA LYS A 20 0.962 -0.683 -3.328 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.206 -0.268 -2.663 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.282 1.206 -2.447 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.166 0.819 -0.022 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.992 -0.717 -0.201 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.984 0.443 -1.118 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.159 1.984 -0.993 1.00 1.22 H new ATOM 0 HE2 LYS A 20 5.578 1.803 0.930 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.932 1.593 1.494 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.362 -0.463 2.174 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.156 -0.890 0.734 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.006 -0.091 1.969 1.00 2.50 H new ATOM 285 N PRO A 21 1.917 -2.913 -2.305 1.00 0.28 N ATOM 286 CA PRO A 21 2.118 -4.262 -1.771 1.00 0.33 C ATOM 287 C PRO A 21 2.644 -4.238 -0.338 1.00 0.37 C ATOM 288 O PRO A 21 3.155 -3.216 0.133 1.00 0.50 O ATOM 289 CB PRO A 21 3.169 -4.850 -2.714 1.00 0.54 C ATOM 290 CG PRO A 21 2.949 -4.142 -4.006 1.00 0.60 C ATOM 291 CD PRO A 21 2.542 -2.746 -3.636 1.00 0.37 C ATOM 0 HA PRO A 21 1.191 -4.834 -1.727 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.178 -4.683 -2.337 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.044 -5.927 -2.825 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.856 -4.139 -4.611 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.175 -4.633 -4.595 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.400 -2.075 -3.596 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.842 -2.326 -4.359 1.00 0.37 H new ATOM 299 N THR A 22 2.480 -5.346 0.363 1.00 0.39 N ATOM 300 CA THR A 22 3.068 -5.502 1.681 1.00 0.50 C ATOM 301 C THR A 22 4.566 -5.184 1.651 1.00 0.71 C ATOM 302 O THR A 22 5.111 -4.584 2.575 1.00 0.94 O ATOM 303 CB THR A 22 2.872 -6.934 2.199 1.00 0.59 C ATOM 304 OG1 THR A 22 3.296 -7.866 1.193 1.00 1.00 O ATOM 305 CG2 THR A 22 1.419 -7.184 2.566 1.00 0.67 C ATOM 0 H THR A 22 1.944 -6.152 0.041 1.00 0.39 H new ATOM 0 HA THR A 22 2.564 -4.803 2.349 1.00 0.50 H new ATOM 0 HB THR A 22 3.474 -7.068 3.098 1.00 0.59 H new ATOM 0 HG1 THR A 22 3.173 -8.781 1.522 1.00 1.00 H new ATOM 0 HG21 THR A 22 1.306 -8.205 2.930 1.00 0.67 H new ATOM 0 HG22 THR A 22 1.115 -6.485 3.345 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.792 -7.041 1.686 1.00 0.67 H new ATOM 313 N PHE A 23 5.219 -5.596 0.573 1.00 0.82 N ATOM 314 CA PHE A 23 6.619 -5.276 0.345 1.00 1.08 C ATOM 315 C PHE A 23 6.747 -3.994 -0.472 1.00 1.23 C ATOM 316 O PHE A 23 5.756 -3.308 -0.727 1.00 1.35 O ATOM 317 CB PHE A 23 7.331 -6.437 -0.360 1.00 1.26 C ATOM 318 CG PHE A 23 6.644 -6.929 -1.610 1.00 1.18 C ATOM 319 CD1 PHE A 23 5.651 -7.890 -1.540 1.00 1.11 C ATOM 320 CD2 PHE A 23 6.992 -6.422 -2.856 1.00 1.32 C ATOM 321 CE1 PHE A 23 5.017 -8.338 -2.683 1.00 1.14 C ATOM 322 CE2 PHE A 23 6.365 -6.869 -4.002 1.00 1.30 C ATOM 323 CZ PHE A 23 5.383 -7.839 -3.916 1.00 1.17 C ATOM 0 H PHE A 23 4.794 -6.159 -0.164 1.00 0.82 H new ATOM 0 HA PHE A 23 7.097 -5.118 1.312 1.00 1.08 H new ATOM 0 HB2 PHE A 23 8.343 -6.123 -0.617 1.00 1.26 H new ATOM 0 HB3 PHE A 23 7.423 -7.268 0.339 1.00 1.26 H new ATOM 0 HD1 PHE A 23 5.368 -8.295 -0.580 1.00 1.11 H new ATOM 0 HD2 PHE A 23 7.763 -5.669 -2.929 1.00 1.32 H new ATOM 0 HE1 PHE A 23 4.235 -9.079 -2.611 1.00 1.14 H new ATOM 0 HE2 PHE A 23 6.641 -6.462 -4.964 1.00 1.30 H new ATOM 0 HZ PHE A 23 4.904 -8.205 -4.812 1.00 1.17 H new ATOM 333 N TYR A 24 7.958 -3.669 -0.885 1.00 1.41 N ATOM 334 CA TYR A 24 8.180 -2.445 -1.633 1.00 1.67 C ATOM 335 C TYR A 24 7.779 -2.622 -3.094 1.00 1.95 C ATOM 336 O TYR A 24 8.108 -3.624 -3.730 1.00 2.08 O ATOM 337 CB TYR A 24 9.641 -1.995 -1.518 1.00 1.59 C ATOM 338 CG TYR A 24 10.647 -2.886 -2.220 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.833 -4.197 -1.803 1.00 2.57 C ATOM 340 CD2 TYR A 24 11.385 -2.434 -3.312 1.00 2.15 C ATOM 341 CE1 TYR A 24 11.726 -5.032 -2.442 1.00 3.34 C ATOM 342 CE2 TYR A 24 12.277 -3.268 -3.964 1.00 2.86 C ATOM 343 CZ TYR A 24 12.543 -4.478 -3.492 1.00 3.41 C ATOM 344 OH TYR A 24 13.316 -5.412 -4.174 1.00 4.32 O ATOM 0 H TYR A 24 8.795 -4.228 -0.718 1.00 1.41 H new ATOM 0 HA TYR A 24 7.551 -1.666 -1.203 1.00 1.67 H new ATOM 0 HB2 TYR A 24 9.727 -0.987 -1.923 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.905 -1.938 -0.462 1.00 1.59 H new ATOM 0 HD1 TYR A 24 10.268 -4.570 -0.962 1.00 2.57 H new ATOM 0 HD2 TYR A 24 11.259 -1.418 -3.655 1.00 2.15 H new ATOM 0 HE1 TYR A 24 11.811 -6.072 -2.163 1.00 3.34 H new ATOM 0 HE2 TYR A 24 12.762 -2.929 -4.868 1.00 2.86 H new ATOM 0 HH TYR A 24 13.839 -4.959 -4.869 1.00 4.32 H new ATOM 354 N GLN A 25 7.032 -1.652 -3.602 1.00 2.68 N ATOM 355 CA GLN A 25 6.605 -1.656 -4.993 1.00 3.26 C ATOM 356 C GLN A 25 7.814 -1.521 -5.912 1.00 3.08 C ATOM 357 O GLN A 25 8.457 -0.472 -5.957 1.00 3.65 O ATOM 358 CB GLN A 25 5.619 -0.511 -5.245 1.00 4.39 C ATOM 359 CG GLN A 25 5.116 -0.427 -6.682 1.00 5.10 C ATOM 360 CD GLN A 25 4.214 0.771 -6.919 1.00 6.13 C ATOM 361 OE1 GLN A 25 4.173 1.318 -8.019 1.00 6.65 O ATOM 362 NE2 GLN A 25 3.477 1.180 -5.894 1.00 6.72 N ATOM 0 H GLN A 25 6.707 -0.847 -3.067 1.00 2.68 H new ATOM 0 HA GLN A 25 6.106 -2.601 -5.206 1.00 3.26 H new ATOM 0 HB2 GLN A 25 4.764 -0.629 -4.579 1.00 4.39 H new ATOM 0 HB3 GLN A 25 6.099 0.432 -4.984 1.00 4.39 H new ATOM 0 HG2 GLN A 25 5.969 -0.374 -7.358 1.00 5.10 H new ATOM 0 HG3 GLN A 25 4.572 -1.340 -6.926 1.00 5.10 H new ATOM 0 HE21 GLN A 25 3.540 0.699 -4.997 1.00 6.72 H new ATOM 0 HE22 GLN A 25 2.848 1.975 -6.003 1.00 6.72 H new ATOM 371 N LEU A 26 8.128 -2.589 -6.630 1.00 2.72 N ATOM 372 CA LEU A 26 9.261 -2.586 -7.542 1.00 2.83 C ATOM 373 C LEU A 26 8.875 -1.892 -8.846 1.00 3.33 C ATOM 374 O LEU A 26 7.898 -2.256 -9.498 1.00 3.57 O ATOM 375 CB LEU A 26 9.776 -4.017 -7.803 1.00 2.98 C ATOM 376 CG LEU A 26 8.966 -4.880 -8.790 1.00 3.33 C ATOM 377 CD1 LEU A 26 9.610 -6.250 -8.948 1.00 3.90 C ATOM 378 CD2 LEU A 26 7.521 -5.033 -8.342 1.00 3.89 C ATOM 0 H LEU A 26 7.613 -3.469 -6.598 1.00 2.72 H new ATOM 0 HA LEU A 26 10.077 -2.031 -7.079 1.00 2.83 H new ATOM 0 HB2 LEU A 26 10.799 -3.947 -8.174 1.00 2.98 H new ATOM 0 HB3 LEU A 26 9.818 -4.542 -6.849 1.00 2.98 H new ATOM 0 HG LEU A 26 8.968 -4.369 -9.753 1.00 3.33 H new ATOM 0 HD11 LEU A 26 9.026 -6.848 -9.648 1.00 3.90 H new ATOM 0 HD12 LEU A 26 10.625 -6.133 -9.329 1.00 3.90 H new ATOM 0 HD13 LEU A 26 9.641 -6.751 -7.981 1.00 3.90 H new ATOM 0 HD21 LEU A 26 6.980 -5.647 -9.062 1.00 3.89 H new ATOM 0 HD22 LEU A 26 7.492 -5.511 -7.363 1.00 3.89 H new ATOM 0 HD23 LEU A 26 7.053 -4.050 -8.280 1.00 3.89 H new ATOM 390 N ILE A 27 9.622 -0.870 -9.204 1.00 3.98 N ATOM 391 CA ILE A 27 9.331 -0.118 -10.409 1.00 4.73 C ATOM 392 C ILE A 27 10.463 -0.257 -11.422 1.00 4.88 C ATOM 393 O ILE A 27 10.665 0.601 -12.279 1.00 5.15 O ATOM 394 CB ILE A 27 9.084 1.375 -10.097 1.00 5.72 C ATOM 395 CG1 ILE A 27 10.250 1.962 -9.293 1.00 5.95 C ATOM 396 CG2 ILE A 27 7.773 1.544 -9.346 1.00 6.48 C ATOM 397 CD1 ILE A 27 10.093 3.436 -8.980 1.00 6.81 C ATOM 0 H ILE A 27 10.433 -0.540 -8.681 1.00 3.98 H new ATOM 0 HA ILE A 27 8.419 -0.533 -10.839 1.00 4.73 H new ATOM 0 HB ILE A 27 9.017 1.920 -11.039 1.00 5.72 H new ATOM 0 HG12 ILE A 27 10.350 1.410 -8.359 1.00 5.95 H new ATOM 0 HG13 ILE A 27 11.175 1.815 -9.851 1.00 5.95 H new ATOM 0 HG21 ILE A 27 7.610 2.600 -9.132 1.00 6.48 H new ATOM 0 HG22 ILE A 27 6.953 1.167 -9.957 1.00 6.48 H new ATOM 0 HG23 ILE A 27 7.815 0.986 -8.410 1.00 6.48 H new ATOM 0 HD11 ILE A 27 10.955 3.781 -8.410 1.00 6.81 H new ATOM 0 HD12 ILE A 27 10.024 4.000 -9.910 1.00 6.81 H new ATOM 0 HD13 ILE A 27 9.186 3.589 -8.395 1.00 6.81 H new ATOM 409 N THR A 28 11.192 -1.354 -11.321 1.00 5.10 N ATOM 410 CA THR A 28 12.289 -1.625 -12.228 1.00 5.52 C ATOM 411 C THR A 28 12.449 -3.130 -12.415 1.00 5.88 C ATOM 412 O THR A 28 11.998 -3.652 -13.455 1.00 6.04 O ATOM 413 CB THR A 28 13.608 -1.016 -11.712 1.00 6.36 C ATOM 414 OG1 THR A 28 13.431 0.388 -11.461 1.00 6.83 O ATOM 415 CG2 THR A 28 14.730 -1.211 -12.722 1.00 6.76 C ATOM 416 OXT THR A 28 12.993 -3.790 -11.506 1.00 6.36 O ATOM 0 H THR A 28 11.041 -2.075 -10.615 1.00 5.10 H new ATOM 0 HA THR A 28 12.056 -1.162 -13.187 1.00 5.52 H new ATOM 0 HB THR A 28 13.879 -1.525 -10.787 1.00 6.36 H new ATOM 0 HG1 THR A 28 14.271 0.770 -11.132 1.00 6.83 H new ATOM 0 HG21 THR A 28 15.649 -0.772 -12.334 1.00 6.76 H new ATOM 0 HG22 THR A 28 14.882 -2.276 -12.896 1.00 6.76 H new ATOM 0 HG23 THR A 28 14.464 -0.724 -13.660 1.00 6.76 H new TER 424 THR A 28