USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 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 12 GLN : amide:sc= 0.497 K(o=2.6,f=-8!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -156:sc= 2.1 (180deg=0.475) USER MOD Single : A 1 GLU N :NH3+ -161:sc= 0.636 (180deg=0.426) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00205 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -82:sc= -0.479 USER MOD Single : A 22 THR OG1 : rot 37:sc= 0.324 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.206 -5.639 11.284 1.00 11.07 N ATOM 2 CA GLU A 1 -4.621 -5.904 11.647 1.00 10.91 C ATOM 3 C GLU A 1 -4.877 -7.404 11.595 1.00 10.31 C ATOM 4 O GLU A 1 -3.932 -8.189 11.602 1.00 10.39 O ATOM 5 CB GLU A 1 -5.569 -5.195 10.675 1.00 11.46 C ATOM 6 CG GLU A 1 -5.213 -3.742 10.398 1.00 11.88 C ATOM 7 CD GLU A 1 -4.769 -3.004 11.634 1.00 12.36 C ATOM 8 OE1 GLU A 1 -5.627 -2.555 12.411 1.00 12.57 O ATOM 9 OE2 GLU A 1 -3.544 -2.888 11.829 1.00 12.67 O ATOM 0 H1 GLU A 1 -2.933 -4.693 11.618 1.00 11.07 H new ATOM 0 H2 GLU A 1 -2.594 -6.353 11.728 1.00 11.07 H new ATOM 0 H3 GLU A 1 -3.098 -5.685 10.251 1.00 11.07 H new ATOM 0 HA GLU A 1 -4.804 -5.525 12.653 1.00 10.91 H new ATOM 0 HB2 GLU A 1 -5.577 -5.741 9.731 1.00 11.46 H new ATOM 0 HB3 GLU A 1 -6.581 -5.238 11.077 1.00 11.46 H new ATOM 0 HG2 GLU A 1 -4.419 -3.703 9.652 1.00 11.88 H new ATOM 0 HG3 GLU A 1 -6.078 -3.236 9.969 1.00 11.88 H new ATOM 18 N ASN A 2 -6.149 -7.806 11.555 1.00 9.93 N ATOM 19 CA ASN A 2 -6.490 -9.211 11.320 1.00 9.61 C ATOM 20 C ASN A 2 -5.962 -9.628 9.951 1.00 8.60 C ATOM 21 O ASN A 2 -5.430 -10.722 9.774 1.00 8.69 O ATOM 22 CB ASN A 2 -8.009 -9.428 11.395 1.00 9.95 C ATOM 23 CG ASN A 2 -8.410 -10.888 11.215 1.00 10.30 C ATOM 24 OD1 ASN A 2 -7.657 -11.806 11.555 1.00 10.64 O ATOM 25 ND2 ASN A 2 -9.596 -11.113 10.673 1.00 10.46 N ATOM 0 H ASN A 2 -6.951 -7.188 11.680 1.00 9.93 H new ATOM 0 HA ASN A 2 -6.029 -9.824 12.094 1.00 9.61 H new ATOM 0 HB2 ASN A 2 -8.374 -9.072 12.358 1.00 9.95 H new ATOM 0 HB3 ASN A 2 -8.495 -8.826 10.628 1.00 9.95 H new ATOM 0 HD21 ASN A 2 -9.915 -12.070 10.524 1.00 10.46 H new ATOM 0 HD22 ASN A 2 -10.191 -10.329 10.405 1.00 10.46 H new ATOM 32 N PHE A 3 -6.111 -8.733 8.989 1.00 7.87 N ATOM 33 CA PHE A 3 -5.497 -8.891 7.686 1.00 7.00 C ATOM 34 C PHE A 3 -5.090 -7.514 7.182 1.00 6.43 C ATOM 35 O PHE A 3 -5.824 -6.542 7.368 1.00 6.59 O ATOM 36 CB PHE A 3 -6.446 -9.592 6.697 1.00 6.82 C ATOM 37 CG PHE A 3 -7.694 -8.822 6.361 1.00 6.69 C ATOM 38 CD1 PHE A 3 -8.779 -8.806 7.227 1.00 6.86 C ATOM 39 CD2 PHE A 3 -7.781 -8.112 5.171 1.00 6.74 C ATOM 40 CE1 PHE A 3 -9.923 -8.095 6.916 1.00 7.14 C ATOM 41 CE2 PHE A 3 -8.923 -7.399 4.857 1.00 7.01 C ATOM 42 CZ PHE A 3 -9.993 -7.390 5.729 1.00 7.23 C ATOM 0 H PHE A 3 -6.660 -7.879 9.091 1.00 7.87 H new ATOM 0 HA PHE A 3 -4.616 -9.528 7.771 1.00 7.00 H new ATOM 0 HB2 PHE A 3 -5.901 -9.793 5.774 1.00 6.82 H new ATOM 0 HB3 PHE A 3 -6.734 -10.557 7.114 1.00 6.82 H new ATOM 0 HD1 PHE A 3 -8.729 -9.356 8.155 1.00 6.86 H new ATOM 0 HD2 PHE A 3 -6.948 -8.117 4.484 1.00 6.74 H new ATOM 0 HE1 PHE A 3 -10.760 -8.090 7.599 1.00 7.14 H new ATOM 0 HE2 PHE A 3 -8.978 -6.849 3.929 1.00 7.01 H new ATOM 0 HZ PHE A 3 -10.885 -6.832 5.484 1.00 7.23 H new ATOM 52 N ALA A 4 -3.911 -7.417 6.601 1.00 6.08 N ATOM 53 CA ALA A 4 -3.415 -6.145 6.110 1.00 5.81 C ATOM 54 C ALA A 4 -3.414 -6.110 4.591 1.00 5.00 C ATOM 55 O ALA A 4 -2.790 -6.949 3.942 1.00 5.38 O ATOM 56 CB ALA A 4 -2.018 -5.886 6.645 1.00 6.48 C ATOM 0 H ALA A 4 -3.278 -8.203 6.457 1.00 6.08 H new ATOM 0 HA ALA A 4 -4.081 -5.359 6.465 1.00 5.81 H new ATOM 0 HB1 ALA A 4 -1.656 -4.929 6.270 1.00 6.48 H new ATOM 0 HB2 ALA A 4 -2.044 -5.862 7.734 1.00 6.48 H new ATOM 0 HB3 ALA A 4 -1.349 -6.681 6.315 1.00 6.48 H new ATOM 62 N ALA A 5 -4.132 -5.148 4.037 1.00 4.25 N ATOM 63 CA ALA A 5 -4.157 -4.954 2.597 1.00 3.75 C ATOM 64 C ALA A 5 -3.526 -3.616 2.217 1.00 2.88 C ATOM 65 O ALA A 5 -2.344 -3.543 1.898 1.00 2.82 O ATOM 66 CB ALA A 5 -5.580 -5.044 2.073 1.00 4.11 C ATOM 0 H ALA A 5 -4.706 -4.489 4.563 1.00 4.25 H new ATOM 0 HA ALA A 5 -3.569 -5.747 2.136 1.00 3.75 H new ATOM 0 HB1 ALA A 5 -5.580 -4.896 0.993 1.00 4.11 H new ATOM 0 HB2 ALA A 5 -5.992 -6.026 2.305 1.00 4.11 H new ATOM 0 HB3 ALA A 5 -6.191 -4.274 2.544 1.00 4.11 H new ATOM 72 N GLY A 6 -4.310 -2.553 2.270 1.00 2.74 N ATOM 73 CA GLY A 6 -3.793 -1.249 1.914 1.00 2.30 C ATOM 74 C GLY A 6 -3.763 -1.048 0.413 1.00 1.68 C ATOM 75 O GLY A 6 -4.610 -0.350 -0.139 1.00 1.87 O ATOM 0 H GLY A 6 -5.290 -2.568 2.551 1.00 2.74 H new ATOM 0 HA2 GLY A 6 -4.410 -0.476 2.372 1.00 2.30 H new ATOM 0 HA3 GLY A 6 -2.787 -1.134 2.317 1.00 2.30 H new ATOM 79 N CYS A 7 -2.803 -1.679 -0.254 1.00 1.15 N ATOM 80 CA CYS A 7 -2.702 -1.578 -1.702 1.00 0.57 C ATOM 81 C CYS A 7 -3.153 -2.872 -2.368 1.00 0.33 C ATOM 82 O CYS A 7 -4.342 -3.184 -2.396 1.00 0.42 O ATOM 83 CB CYS A 7 -1.281 -1.203 -2.158 1.00 0.25 C ATOM 84 SG CYS A 7 -0.892 0.570 -2.006 1.00 0.60 S ATOM 0 H CYS A 7 -2.089 -2.262 0.183 1.00 1.15 H new ATOM 0 HA CYS A 7 -3.367 -0.773 -2.014 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.561 -1.773 -1.571 1.00 0.25 H new ATOM 0 HB3 CYS A 7 -1.154 -1.504 -3.198 1.00 0.25 H new ATOM 89 N ALA A 8 -2.200 -3.626 -2.892 1.00 0.38 N ATOM 90 CA ALA A 8 -2.496 -4.835 -3.645 1.00 0.26 C ATOM 91 C ALA A 8 -2.518 -6.062 -2.740 1.00 0.32 C ATOM 92 O ALA A 8 -2.341 -5.953 -1.530 1.00 0.44 O ATOM 93 CB ALA A 8 -1.463 -5.013 -4.738 1.00 0.28 C ATOM 0 H ALA A 8 -1.205 -3.419 -2.808 1.00 0.38 H new ATOM 0 HA ALA A 8 -3.487 -4.731 -4.088 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.684 -5.919 -5.303 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.489 -4.153 -5.407 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.472 -5.096 -4.292 1.00 0.28 H new ATOM 99 N THR A 9 -2.708 -7.227 -3.347 1.00 0.43 N ATOM 100 CA THR A 9 -2.728 -8.490 -2.618 1.00 0.60 C ATOM 101 C THR A 9 -1.404 -8.722 -1.887 1.00 0.52 C ATOM 102 O THR A 9 -1.367 -9.312 -0.809 1.00 0.95 O ATOM 103 CB THR A 9 -2.985 -9.657 -3.588 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.091 -9.334 -4.438 1.00 1.36 O ATOM 105 CG2 THR A 9 -3.277 -10.950 -2.843 1.00 1.67 C ATOM 0 H THR A 9 -2.852 -7.324 -4.352 1.00 0.43 H new ATOM 0 HA THR A 9 -3.531 -8.441 -1.882 1.00 0.60 H new ATOM 0 HB THR A 9 -2.084 -9.808 -4.183 1.00 0.85 H new ATOM 0 HG1 THR A 9 -4.255 -10.075 -5.058 1.00 1.36 H new ATOM 0 HG21 THR A 9 -3.453 -11.751 -3.560 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.425 -11.207 -2.213 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.162 -10.819 -2.220 1.00 1.67 H new ATOM 113 N GLY A 10 -0.318 -8.254 -2.494 1.00 0.26 N ATOM 114 CA GLY A 10 0.988 -8.371 -1.876 1.00 0.25 C ATOM 115 C GLY A 10 1.653 -7.020 -1.700 1.00 0.22 C ATOM 116 O GLY A 10 2.882 -6.914 -1.729 1.00 0.34 O ATOM 0 H GLY A 10 -0.320 -7.795 -3.405 1.00 0.26 H new ATOM 0 HA2 GLY A 10 0.888 -8.856 -0.905 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.623 -9.011 -2.488 1.00 0.25 H new ATOM 120 N TYR A 11 0.838 -5.987 -1.528 1.00 0.14 N ATOM 121 CA TYR A 11 1.339 -4.628 -1.360 1.00 0.14 C ATOM 122 C TYR A 11 0.637 -3.958 -0.199 1.00 0.19 C ATOM 123 O TYR A 11 -0.322 -4.493 0.342 1.00 0.39 O ATOM 124 CB TYR A 11 1.126 -3.794 -2.627 1.00 0.17 C ATOM 125 CG TYR A 11 2.052 -4.142 -3.763 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.839 -5.274 -4.535 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.134 -3.334 -4.068 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.681 -5.592 -5.576 1.00 0.39 C ATOM 129 CE2 TYR A 11 3.981 -3.643 -5.108 1.00 0.31 C ATOM 130 CZ TYR A 11 3.752 -4.772 -5.860 1.00 0.31 C ATOM 131 OH TYR A 11 4.597 -5.090 -6.897 1.00 0.41 O ATOM 0 H TYR A 11 -0.179 -6.065 -1.501 1.00 0.14 H new ATOM 0 HA TYR A 11 2.409 -4.690 -1.162 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.096 -3.920 -2.962 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.254 -2.740 -2.380 1.00 0.17 H new ATOM 0 HD1 TYR A 11 0.999 -5.916 -4.316 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.316 -2.447 -3.480 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.504 -6.479 -6.167 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.821 -3.002 -5.333 1.00 0.31 H new ATOM 0 HH TYR A 11 5.300 -4.411 -6.966 1.00 0.41 H new ATOM 141 N GLN A 12 1.109 -2.779 0.164 1.00 0.15 N ATOM 142 CA GLN A 12 0.572 -2.059 1.303 1.00 0.21 C ATOM 143 C GLN A 12 0.733 -0.551 1.116 1.00 0.19 C ATOM 144 O GLN A 12 1.559 -0.109 0.317 1.00 0.23 O ATOM 145 CB GLN A 12 1.310 -2.512 2.557 1.00 0.34 C ATOM 146 CG GLN A 12 2.785 -2.127 2.555 1.00 1.14 C ATOM 147 CD GLN A 12 3.547 -2.623 3.771 1.00 1.18 C ATOM 148 OE1 GLN A 12 4.741 -2.916 3.685 1.00 1.35 O ATOM 149 NE2 GLN A 12 2.884 -2.692 4.914 1.00 1.89 N ATOM 0 H GLN A 12 1.868 -2.298 -0.318 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.493 -2.273 1.397 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.828 -2.076 3.432 1.00 0.34 H new ATOM 0 HB3 GLN A 12 1.223 -3.594 2.651 1.00 0.34 H new ATOM 0 HG2 GLN A 12 3.254 -2.526 1.656 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.868 -1.041 2.503 1.00 1.14 H new ATOM 0 HE21 GLN A 12 1.896 -2.441 4.946 1.00 1.89 H new ATOM 0 HE22 GLN A 12 3.361 -2.996 5.763 1.00 1.89 H new ATOM 158 N ARG A 13 -0.051 0.234 1.849 1.00 0.29 N ATOM 159 CA ARG A 13 0.090 1.683 1.814 1.00 0.28 C ATOM 160 C ARG A 13 1.054 2.130 2.896 1.00 0.28 C ATOM 161 O ARG A 13 0.794 1.950 4.088 1.00 0.54 O ATOM 162 CB ARG A 13 -1.250 2.396 1.999 1.00 0.47 C ATOM 163 CG ARG A 13 -2.220 2.188 0.851 1.00 1.48 C ATOM 164 CD ARG A 13 -3.532 2.915 1.095 1.00 1.60 C ATOM 165 NE ARG A 13 -4.193 2.442 2.310 1.00 1.99 N ATOM 166 CZ ARG A 13 -5.504 2.517 2.529 1.00 2.42 C ATOM 167 NH1 ARG A 13 -6.313 3.069 1.630 1.00 2.41 N ATOM 168 NH2 ARG A 13 -6.008 2.043 3.657 1.00 3.36 N ATOM 0 H ARG A 13 -0.785 -0.107 2.470 1.00 0.29 H new ATOM 0 HA ARG A 13 0.477 1.951 0.831 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.713 2.045 2.921 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.069 3.464 2.120 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.771 2.545 -0.076 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.411 1.123 0.723 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.345 3.986 1.175 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -4.193 2.770 0.241 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.611 2.027 3.038 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -5.931 3.441 0.761 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -7.316 3.120 1.810 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -5.393 1.623 4.354 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -7.012 2.098 3.830 1.00 3.36 H new ATOM 182 N THR A 14 2.166 2.698 2.473 1.00 0.17 N ATOM 183 CA THR A 14 3.180 3.181 3.389 1.00 0.31 C ATOM 184 C THR A 14 2.849 4.598 3.863 1.00 0.20 C ATOM 185 O THR A 14 1.683 4.991 3.868 1.00 0.18 O ATOM 186 CB THR A 14 4.553 3.147 2.697 1.00 0.50 C ATOM 187 OG1 THR A 14 4.482 3.842 1.446 1.00 0.51 O ATOM 188 CG2 THR A 14 4.989 1.706 2.454 1.00 0.70 C ATOM 0 H THR A 14 2.392 2.837 1.488 1.00 0.17 H new ATOM 0 HA THR A 14 3.206 2.533 4.265 1.00 0.31 H new ATOM 0 HB THR A 14 5.283 3.634 3.344 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.107 3.248 0.763 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.962 1.698 1.964 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.058 1.181 3.407 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.258 1.207 1.818 1.00 0.70 H new ATOM 196 N ALA A 15 3.874 5.353 4.246 1.00 0.32 N ATOM 197 CA ALA A 15 3.694 6.707 4.772 1.00 0.33 C ATOM 198 C ALA A 15 2.810 7.560 3.857 1.00 0.35 C ATOM 199 O ALA A 15 1.801 8.107 4.292 1.00 0.73 O ATOM 200 CB ALA A 15 5.051 7.371 4.963 1.00 0.56 C ATOM 0 H ALA A 15 4.847 5.049 4.202 1.00 0.32 H new ATOM 0 HA ALA A 15 3.188 6.628 5.734 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.911 8.379 5.355 1.00 0.56 H new ATOM 0 HB2 ALA A 15 5.646 6.788 5.666 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.569 7.423 4.005 1.00 0.56 H new ATOM 206 N ASP A 16 3.181 7.649 2.586 1.00 0.39 N ATOM 207 CA ASP A 16 2.421 8.446 1.622 1.00 0.54 C ATOM 208 C ASP A 16 1.411 7.584 0.886 1.00 0.52 C ATOM 209 O ASP A 16 0.946 7.939 -0.196 1.00 0.85 O ATOM 210 CB ASP A 16 3.354 9.105 0.598 1.00 0.79 C ATOM 211 CG ASP A 16 4.394 10.007 1.221 1.00 1.57 C ATOM 212 OD1 ASP A 16 5.465 9.502 1.614 1.00 2.45 O ATOM 213 OD2 ASP A 16 4.138 11.219 1.338 1.00 2.08 O ATOM 0 H ASP A 16 4.000 7.182 2.196 1.00 0.39 H new ATOM 0 HA ASP A 16 1.897 9.220 2.182 1.00 0.54 H new ATOM 0 HB2 ASP A 16 3.857 8.327 0.023 1.00 0.79 H new ATOM 0 HB3 ASP A 16 2.756 9.685 -0.105 1.00 0.79 H new ATOM 218 N GLY A 17 1.068 6.450 1.476 1.00 0.25 N ATOM 219 CA GLY A 17 0.178 5.521 0.816 1.00 0.33 C ATOM 220 C GLY A 17 0.814 4.920 -0.416 1.00 0.29 C ATOM 221 O GLY A 17 0.122 4.512 -1.347 1.00 0.41 O ATOM 0 H GLY A 17 1.390 6.157 2.399 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.097 4.726 1.509 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.743 6.034 0.537 1.00 0.33 H new ATOM 225 N ARG A 18 2.137 4.870 -0.420 1.00 0.25 N ATOM 226 CA ARG A 18 2.875 4.311 -1.540 1.00 0.29 C ATOM 227 C ARG A 18 2.841 2.798 -1.451 1.00 0.24 C ATOM 228 O ARG A 18 3.063 2.235 -0.382 1.00 0.40 O ATOM 229 CB ARG A 18 4.321 4.808 -1.531 1.00 0.41 C ATOM 230 CG ARG A 18 5.148 4.308 -2.704 1.00 1.25 C ATOM 231 CD ARG A 18 6.627 4.576 -2.500 1.00 1.66 C ATOM 232 NE ARG A 18 6.914 5.998 -2.309 1.00 2.09 N ATOM 233 CZ ARG A 18 7.909 6.644 -2.925 1.00 2.82 C ATOM 234 NH1 ARG A 18 8.681 6.001 -3.793 1.00 3.23 N ATOM 235 NH2 ARG A 18 8.145 7.923 -2.667 1.00 3.63 N ATOM 0 H ARG A 18 2.722 5.211 0.343 1.00 0.25 H new ATOM 0 HA ARG A 18 2.411 4.633 -2.472 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.321 5.898 -1.537 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.798 4.494 -0.602 1.00 0.41 H new ATOM 0 HG2 ARG A 18 4.986 3.238 -2.834 1.00 1.25 H new ATOM 0 HG3 ARG A 18 4.813 4.795 -3.620 1.00 1.25 H new ATOM 0 HD2 ARG A 18 6.979 4.017 -1.633 1.00 1.66 H new ATOM 0 HD3 ARG A 18 7.183 4.208 -3.363 1.00 1.66 H new ATOM 0 HE ARG A 18 6.321 6.527 -1.669 1.00 2.09 H new ATOM 0 HH11 ARG A 18 8.515 5.014 -3.990 1.00 3.23 H new ATOM 0 HH12 ARG A 18 9.440 6.494 -4.263 1.00 3.23 H new ATOM 0 HH21 ARG A 18 7.565 8.423 -1.993 1.00 3.63 H new ATOM 0 HH22 ARG A 18 8.907 8.407 -3.142 1.00 3.63 H new ATOM 249 N CYS A 19 2.570 2.147 -2.564 1.00 0.15 N ATOM 250 CA CYS A 19 2.373 0.709 -2.565 1.00 0.19 C ATOM 251 C CYS A 19 3.697 -0.035 -2.515 1.00 0.21 C ATOM 252 O CYS A 19 4.402 -0.152 -3.514 1.00 0.37 O ATOM 253 CB CYS A 19 1.553 0.290 -3.783 1.00 0.27 C ATOM 254 SG CYS A 19 -0.112 1.039 -3.823 1.00 0.32 S ATOM 0 H CYS A 19 2.481 2.589 -3.479 1.00 0.15 H new ATOM 0 HA CYS A 19 1.819 0.442 -1.665 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.091 0.569 -4.689 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.456 -0.796 -3.791 1.00 0.27 H new ATOM 259 N LYS A 20 4.027 -0.512 -1.326 1.00 0.17 N ATOM 260 CA LYS A 20 5.230 -1.297 -1.104 1.00 0.23 C ATOM 261 C LYS A 20 4.877 -2.774 -0.986 1.00 0.15 C ATOM 262 O LYS A 20 3.878 -3.123 -0.363 1.00 0.14 O ATOM 263 CB LYS A 20 5.934 -0.819 0.172 1.00 0.38 C ATOM 264 CG LYS A 20 6.971 -1.794 0.722 1.00 0.90 C ATOM 265 CD LYS A 20 7.436 -1.380 2.105 1.00 1.14 C ATOM 266 CE LYS A 20 8.141 -2.519 2.824 1.00 1.79 C ATOM 267 NZ LYS A 20 7.243 -3.690 3.022 1.00 2.61 N ATOM 0 H LYS A 20 3.467 -0.365 -0.486 1.00 0.17 H new ATOM 0 HA LYS A 20 5.902 -1.165 -1.952 1.00 0.23 H new ATOM 0 HB2 LYS A 20 6.422 0.134 -0.032 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.183 -0.635 0.940 1.00 0.38 H new ATOM 0 HG2 LYS A 20 6.545 -2.796 0.764 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.825 -1.839 0.047 1.00 0.90 H new ATOM 0 HD2 LYS A 20 8.111 -0.528 2.022 1.00 1.14 H new ATOM 0 HD3 LYS A 20 6.580 -1.052 2.694 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.015 -2.825 2.250 1.00 1.79 H new ATOM 0 HE3 LYS A 20 8.501 -2.170 3.792 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 7.581 -4.254 3.828 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 6.276 -3.358 3.213 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 7.244 -4.277 2.164 1.00 2.61 H new ATOM 281 N PRO A 21 5.674 -3.657 -1.601 1.00 0.17 N ATOM 282 CA PRO A 21 5.489 -5.104 -1.466 1.00 0.19 C ATOM 283 C PRO A 21 5.655 -5.548 -0.011 1.00 0.27 C ATOM 284 O PRO A 21 6.512 -5.031 0.710 1.00 0.42 O ATOM 285 CB PRO A 21 6.592 -5.703 -2.348 1.00 0.33 C ATOM 286 CG PRO A 21 7.023 -4.600 -3.248 1.00 0.41 C ATOM 287 CD PRO A 21 6.803 -3.326 -2.483 1.00 0.29 C ATOM 0 HA PRO A 21 4.491 -5.425 -1.763 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.424 -6.065 -1.744 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.219 -6.553 -2.919 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.071 -4.711 -3.526 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.446 -4.604 -4.173 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.688 -3.039 -1.915 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.566 -2.494 -3.146 1.00 0.29 H new ATOM 295 N THR A 22 4.840 -6.498 0.409 1.00 0.37 N ATOM 296 CA THR A 22 4.800 -6.917 1.802 1.00 0.53 C ATOM 297 C THR A 22 5.924 -7.893 2.134 1.00 0.70 C ATOM 298 O THR A 22 6.054 -8.948 1.507 1.00 1.32 O ATOM 299 CB THR A 22 3.441 -7.557 2.118 1.00 0.67 C ATOM 300 OG1 THR A 22 3.219 -8.679 1.249 1.00 0.84 O ATOM 301 CG2 THR A 22 2.326 -6.537 1.932 1.00 0.81 C ATOM 0 H THR A 22 4.191 -6.999 -0.198 1.00 0.37 H new ATOM 0 HA THR A 22 4.940 -6.029 2.418 1.00 0.53 H new ATOM 0 HB THR A 22 3.443 -7.896 3.154 1.00 0.67 H new ATOM 0 HG1 THR A 22 4.066 -9.147 1.097 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.366 -7.002 2.159 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.489 -5.694 2.603 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.324 -6.184 0.901 1.00 0.81 H new ATOM 309 N PHE A 23 6.733 -7.522 3.125 1.00 1.31 N ATOM 310 CA PHE A 23 7.861 -8.338 3.566 1.00 1.61 C ATOM 311 C PHE A 23 7.959 -8.294 5.089 1.00 2.21 C ATOM 312 O PHE A 23 8.472 -7.283 5.623 1.00 2.92 O ATOM 313 CB PHE A 23 9.183 -7.848 2.956 1.00 1.49 C ATOM 314 CG PHE A 23 9.217 -7.888 1.451 1.00 1.17 C ATOM 315 CD1 PHE A 23 9.181 -9.098 0.770 1.00 1.26 C ATOM 316 CD2 PHE A 23 9.273 -6.716 0.716 1.00 1.20 C ATOM 317 CE1 PHE A 23 9.201 -9.131 -0.614 1.00 1.39 C ATOM 318 CE2 PHE A 23 9.293 -6.746 -0.663 1.00 1.34 C ATOM 319 CZ PHE A 23 9.257 -7.954 -1.330 1.00 1.44 C ATOM 320 OXT PHE A 23 7.512 -9.257 5.744 1.00 2.42 O ATOM 0 H PHE A 23 6.625 -6.650 3.643 1.00 1.31 H new ATOM 0 HA PHE A 23 7.689 -9.360 3.229 1.00 1.61 H new ATOM 0 HB2 PHE A 23 9.366 -6.825 3.286 1.00 1.49 H new ATOM 0 HB3 PHE A 23 9.998 -8.459 3.344 1.00 1.49 H new ATOM 0 HD1 PHE A 23 9.137 -10.023 1.326 1.00 1.26 H new ATOM 0 HD2 PHE A 23 9.301 -5.766 1.229 1.00 1.20 H new ATOM 0 HE1 PHE A 23 9.173 -10.078 -1.132 1.00 1.39 H new ATOM 0 HE2 PHE A 23 9.337 -5.823 -1.222 1.00 1.34 H new ATOM 0 HZ PHE A 23 9.273 -7.977 -2.410 1.00 1.44 H new TER 330 PHE A 23