USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 137 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 1 THR N :NH3+ 178:sc= 1.01 (180deg=0) USER MOD Set 1.2: A 1 THR OG1 : rot 180:sc=0.000401 USER MOD Set 1.3: A 10 ASN : amide:sc= -0.277 K(o=0.74,f=-5.1!) USER MOD Single : A 8 TYR OH : rot 40:sc= -0.139 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 170:sc= -1.12! USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.074 -6.080 -1.627 1.00 1.57 N ATOM 2 CA THR A 1 0.027 -6.058 -0.584 1.00 0.46 C ATOM 3 C THR A 1 -0.742 -4.739 -0.628 1.00 0.50 C ATOM 4 O THR A 1 -0.180 -3.678 -0.387 1.00 0.81 O ATOM 5 CB THR A 1 0.629 -6.257 0.821 1.00 1.21 C ATOM 6 OG1 THR A 1 1.614 -7.300 0.796 1.00 1.93 O ATOM 7 CG2 THR A 1 -0.458 -6.622 1.820 1.00 2.25 C ATOM 0 H1 THR A 1 1.610 -6.969 -1.562 1.00 1.57 H new ATOM 0 H2 THR A 1 0.631 -6.011 -2.565 1.00 1.57 H new ATOM 0 H3 THR A 1 1.719 -5.276 -1.488 1.00 1.57 H new ATOM 0 HA THR A 1 -0.656 -6.883 -0.787 1.00 0.46 H new ATOM 0 HB THR A 1 1.097 -5.321 1.125 1.00 1.21 H new ATOM 0 HG1 THR A 1 1.990 -7.416 1.693 1.00 1.93 H new ATOM 0 HG21 THR A 1 -0.015 -6.759 2.806 1.00 2.25 H new ATOM 0 HG22 THR A 1 -1.197 -5.822 1.862 1.00 2.25 H new ATOM 0 HG23 THR A 1 -0.942 -7.547 1.509 1.00 2.25 H new ATOM 17 N ARG A 2 -2.031 -4.837 -0.919 1.00 0.47 N ATOM 18 CA ARG A 2 -2.928 -3.706 -1.120 1.00 0.57 C ATOM 19 C ARG A 2 -3.370 -3.048 0.208 1.00 0.63 C ATOM 20 O ARG A 2 -4.434 -2.463 0.279 1.00 0.87 O ATOM 21 CB ARG A 2 -4.096 -4.264 -1.931 1.00 0.63 C ATOM 22 CG ARG A 2 -5.229 -3.328 -2.250 1.00 0.58 C ATOM 23 CD ARG A 2 -6.096 -3.956 -3.301 1.00 1.29 C ATOM 24 NE ARG A 2 -5.501 -3.850 -4.631 1.00 2.17 N ATOM 25 CZ ARG A 2 -6.017 -4.397 -5.727 1.00 3.03 C ATOM 26 NH1 ARG A 2 -7.135 -5.111 -5.657 1.00 3.34 N ATOM 27 NH2 ARG A 2 -5.413 -4.228 -6.896 1.00 3.98 N ATOM 0 H ARG A 2 -2.498 -5.737 -1.026 1.00 0.47 H new ATOM 0 HA ARG A 2 -2.433 -2.892 -1.650 1.00 0.57 H new ATOM 0 HB2 ARG A 2 -3.700 -4.646 -2.872 1.00 0.63 H new ATOM 0 HB3 ARG A 2 -4.506 -5.116 -1.388 1.00 0.63 H new ATOM 0 HG2 ARG A 2 -5.813 -3.123 -1.353 1.00 0.58 H new ATOM 0 HG3 ARG A 2 -4.841 -2.373 -2.603 1.00 0.58 H new ATOM 0 HD2 ARG A 2 -6.258 -5.006 -3.058 1.00 1.29 H new ATOM 0 HD3 ARG A 2 -7.074 -3.474 -3.301 1.00 1.29 H new ATOM 0 HE ARG A 2 -4.633 -3.322 -4.725 1.00 2.17 H new ATOM 0 HH11 ARG A 2 -7.601 -5.241 -4.759 1.00 3.34 H new ATOM 0 HH12 ARG A 2 -7.527 -5.529 -6.501 1.00 3.34 H new ATOM 0 HH21 ARG A 2 -4.555 -3.679 -6.952 1.00 3.98 H new ATOM 0 HH22 ARG A 2 -5.807 -4.647 -7.739 1.00 3.98 H new ATOM 41 N ILE A 3 -2.522 -3.145 1.239 1.00 0.53 N ATOM 42 CA ILE A 3 -2.864 -2.773 2.634 1.00 0.52 C ATOM 43 C ILE A 3 -3.824 -1.585 2.751 1.00 0.41 C ATOM 44 O ILE A 3 -3.416 -0.422 2.753 1.00 0.51 O ATOM 45 CB ILE A 3 -1.601 -2.447 3.466 1.00 0.62 C ATOM 46 CG1 ILE A 3 -0.575 -3.563 3.349 1.00 0.38 C ATOM 47 CG2 ILE A 3 -1.961 -2.237 4.923 1.00 1.15 C ATOM 48 CD1 ILE A 3 0.758 -3.247 3.996 1.00 0.38 C ATOM 0 H ILE A 3 -1.566 -3.487 1.136 1.00 0.53 H new ATOM 0 HA ILE A 3 -3.369 -3.656 3.026 1.00 0.52 H new ATOM 0 HB ILE A 3 -1.169 -1.528 3.071 1.00 0.62 H new ATOM 0 HG12 ILE A 3 -0.983 -4.466 3.804 1.00 0.38 H new ATOM 0 HG13 ILE A 3 -0.412 -3.783 2.294 1.00 0.38 H new ATOM 0 HG21 ILE A 3 -1.059 -2.009 5.491 1.00 1.15 H new ATOM 0 HG22 ILE A 3 -2.663 -1.408 5.008 1.00 1.15 H new ATOM 0 HG23 ILE A 3 -2.420 -3.143 5.319 1.00 1.15 H new ATOM 0 HD11 ILE A 3 1.434 -4.093 3.869 1.00 0.38 H new ATOM 0 HD12 ILE A 3 1.190 -2.363 3.526 1.00 0.38 H new ATOM 0 HD13 ILE A 3 0.610 -3.057 5.059 1.00 0.38 H new ATOM 60 N CYS A 4 -5.090 -1.931 2.931 1.00 0.29 N ATOM 61 CA CYS A 4 -6.195 -0.975 3.117 1.00 0.21 C ATOM 62 C CYS A 4 -6.057 0.263 2.219 1.00 0.27 C ATOM 63 O CYS A 4 -5.512 0.207 1.117 1.00 0.48 O ATOM 64 CB CYS A 4 -6.284 -0.533 4.580 1.00 0.29 C ATOM 65 SG CYS A 4 -7.976 -0.565 5.276 1.00 0.59 S ATOM 0 H CYS A 4 -5.395 -2.904 2.954 1.00 0.29 H new ATOM 0 HA CYS A 4 -7.109 -1.496 2.831 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.644 -1.179 5.182 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -5.888 0.479 4.666 1.00 0.29 H new ATOM 70 N CYS A 5 -6.606 1.368 2.679 1.00 0.22 N ATOM 71 CA CYS A 5 -6.386 2.652 2.035 1.00 0.27 C ATOM 72 C CYS A 5 -5.324 3.446 2.780 1.00 0.22 C ATOM 73 O CYS A 5 -5.059 3.197 3.960 1.00 0.33 O ATOM 74 CB CYS A 5 -7.683 3.436 1.996 1.00 0.44 C ATOM 75 SG CYS A 5 -9.019 2.568 1.128 1.00 1.14 S ATOM 0 H CYS A 5 -7.211 1.405 3.500 1.00 0.22 H new ATOM 0 HA CYS A 5 -6.039 2.477 1.016 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -8.001 3.650 3.016 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -7.506 4.395 1.509 1.00 0.44 H new ATOM 80 N GLY A 6 -4.695 4.373 2.080 1.00 0.26 N ATOM 81 CA GLY A 6 -3.656 5.177 2.678 1.00 0.27 C ATOM 82 C GLY A 6 -2.305 4.836 2.100 1.00 0.25 C ATOM 83 O GLY A 6 -2.219 4.320 0.985 1.00 0.44 O ATOM 0 H GLY A 6 -4.888 4.584 1.101 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -3.869 6.233 2.514 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.644 5.018 3.756 1.00 0.27 H new ATOM 87 N CYS A 7 -1.253 5.100 2.850 1.00 0.19 N ATOM 88 CA CYS A 7 0.087 4.796 2.392 1.00 0.18 C ATOM 89 C CYS A 7 0.744 3.790 3.322 1.00 0.15 C ATOM 90 O CYS A 7 0.843 4.009 4.531 1.00 0.17 O ATOM 91 CB CYS A 7 0.919 6.074 2.301 1.00 0.21 C ATOM 92 SG CYS A 7 0.203 7.344 1.202 1.00 1.24 S ATOM 0 H CYS A 7 -1.301 5.523 3.777 1.00 0.19 H new ATOM 0 HA CYS A 7 0.028 4.356 1.397 1.00 0.18 H new ATOM 0 HB2 CYS A 7 1.033 6.494 3.300 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.918 5.821 1.946 1.00 0.21 H new ATOM 97 N TYR A 8 1.182 2.685 2.748 1.00 0.16 N ATOM 98 CA TYR A 8 1.782 1.606 3.502 1.00 0.15 C ATOM 99 C TYR A 8 3.153 1.276 2.947 1.00 0.14 C ATOM 100 O TYR A 8 3.467 1.624 1.813 1.00 0.13 O ATOM 101 CB TYR A 8 0.891 0.368 3.442 1.00 0.17 C ATOM 102 CG TYR A 8 0.472 -0.035 2.040 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.391 -0.532 1.123 1.00 0.30 C ATOM 104 CD2 TYR A 8 -0.849 0.073 1.640 1.00 0.36 C ATOM 105 CE1 TYR A 8 1.001 -0.902 -0.147 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.249 -0.299 0.374 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.320 -0.784 -0.518 1.00 0.32 C ATOM 108 OH TYR A 8 -0.709 -1.158 -1.783 1.00 0.41 O ATOM 0 H TYR A 8 1.131 2.512 1.744 1.00 0.16 H new ATOM 0 HA TYR A 8 1.887 1.923 4.540 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.418 -0.467 3.905 1.00 0.17 H new ATOM 0 HB3 TYR A 8 -0.004 0.550 4.037 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.428 -0.630 1.410 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.582 0.457 2.334 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.729 -1.283 -0.848 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.286 -0.210 0.084 1.00 0.41 H new ATOM 0 HH TYR A 8 -0.237 -1.977 -2.041 1.00 0.41 H new ATOM 118 N TRP A 9 3.966 0.610 3.740 1.00 0.16 N ATOM 119 CA TRP A 9 5.256 0.165 3.262 1.00 0.15 C ATOM 120 C TRP A 9 5.152 -1.284 2.830 1.00 0.18 C ATOM 121 O TRP A 9 4.939 -2.171 3.656 1.00 0.26 O ATOM 122 CB TRP A 9 6.351 0.312 4.320 1.00 0.18 C ATOM 123 CG TRP A 9 7.689 -0.107 3.798 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.230 -1.357 3.849 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.638 0.714 3.114 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.453 -1.367 3.228 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.730 -0.104 2.774 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.673 2.063 2.754 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.839 0.386 2.091 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.774 2.544 2.076 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.842 1.709 1.750 1.00 0.33 C ATOM 0 H TRP A 9 3.759 0.367 4.709 1.00 0.16 H new ATOM 0 HA TRP A 9 5.536 0.797 2.419 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.399 1.349 4.652 1.00 0.18 H new ATOM 0 HB3 TRP A 9 6.097 -0.290 5.192 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.764 -2.215 4.311 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.058 -2.182 3.122 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.852 2.719 3.002 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.669 -0.258 1.839 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.809 3.586 1.793 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.689 2.116 1.217 1.00 0.33 H new ATOM 142 N ASN A 10 5.282 -1.520 1.542 1.00 0.27 N ATOM 143 CA ASN A 10 5.201 -2.868 1.025 1.00 0.36 C ATOM 144 C ASN A 10 6.542 -3.297 0.443 1.00 0.34 C ATOM 145 O ASN A 10 6.828 -3.080 -0.736 1.00 0.36 O ATOM 146 CB ASN A 10 4.095 -2.967 -0.029 1.00 0.45 C ATOM 147 CG ASN A 10 3.807 -4.395 -0.455 1.00 0.58 C ATOM 148 OD1 ASN A 10 3.435 -4.644 -1.598 1.00 0.93 O ATOM 149 ND2 ASN A 10 3.938 -5.340 0.465 1.00 1.46 N ATOM 0 H ASN A 10 5.443 -0.800 0.838 1.00 0.27 H new ATOM 0 HA ASN A 10 4.955 -3.542 1.845 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.183 -2.521 0.367 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.381 -2.384 -0.904 1.00 0.45 H new ATOM 0 HD21 ASN A 10 3.727 -6.311 0.233 1.00 1.46 H new ATOM 0 HD22 ASN A 10 4.250 -5.097 1.405 1.00 1.46 H new ATOM 156 N GLY A 11 7.369 -3.881 1.296 1.00 0.37 N ATOM 157 CA GLY A 11 8.619 -4.466 0.862 1.00 0.42 C ATOM 158 C GLY A 11 9.734 -3.464 0.675 1.00 0.42 C ATOM 159 O GLY A 11 10.550 -3.259 1.574 1.00 0.45 O ATOM 0 H GLY A 11 7.192 -3.960 2.297 1.00 0.37 H new ATOM 0 HA2 GLY A 11 8.933 -5.211 1.593 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.455 -4.992 -0.079 1.00 0.42 H new ATOM 163 N SER A 12 9.780 -2.843 -0.490 1.00 0.46 N ATOM 164 CA SER A 12 10.885 -1.967 -0.835 1.00 0.55 C ATOM 165 C SER A 12 10.434 -0.525 -1.050 1.00 0.38 C ATOM 166 O SER A 12 11.264 0.361 -1.270 1.00 0.42 O ATOM 167 CB SER A 12 11.578 -2.500 -2.086 1.00 0.81 C ATOM 168 OG SER A 12 10.628 -3.004 -3.015 1.00 1.75 O ATOM 0 H SER A 12 9.065 -2.929 -1.213 1.00 0.46 H new ATOM 0 HA SER A 12 11.583 -1.958 0.002 1.00 0.55 H new ATOM 0 HB2 SER A 12 12.161 -1.705 -2.551 1.00 0.81 H new ATOM 0 HB3 SER A 12 12.278 -3.289 -1.811 1.00 0.81 H new ATOM 0 HG SER A 12 11.093 -3.339 -3.810 1.00 1.75 H new ATOM 174 N LYS A 13 9.132 -0.277 -0.970 1.00 0.29 N ATOM 175 CA LYS A 13 8.610 1.059 -1.224 1.00 0.22 C ATOM 176 C LYS A 13 7.381 1.370 -0.385 1.00 0.18 C ATOM 177 O LYS A 13 6.688 0.468 0.094 1.00 0.25 O ATOM 178 CB LYS A 13 8.249 1.228 -2.693 1.00 0.37 C ATOM 179 CG LYS A 13 9.446 1.395 -3.611 1.00 1.27 C ATOM 180 CD LYS A 13 9.013 1.440 -5.054 1.00 1.66 C ATOM 181 CE LYS A 13 8.084 2.614 -5.332 1.00 1.63 C ATOM 182 NZ LYS A 13 7.619 2.634 -6.743 1.00 2.66 N ATOM 0 H LYS A 13 8.426 -0.975 -0.734 1.00 0.29 H new ATOM 0 HA LYS A 13 9.404 1.754 -0.948 1.00 0.22 H new ATOM 0 HB2 LYS A 13 7.675 0.360 -3.017 1.00 0.37 H new ATOM 0 HB3 LYS A 13 7.600 2.097 -2.799 1.00 0.37 H new ATOM 0 HG2 LYS A 13 9.979 2.312 -3.358 1.00 1.27 H new ATOM 0 HG3 LYS A 13 10.142 0.570 -3.461 1.00 1.27 H new ATOM 0 HD2 LYS A 13 9.892 1.513 -5.695 1.00 1.66 H new ATOM 0 HD3 LYS A 13 8.508 0.509 -5.311 1.00 1.66 H new ATOM 0 HE2 LYS A 13 7.222 2.560 -4.667 1.00 1.63 H new ATOM 0 HE3 LYS A 13 8.601 3.547 -5.108 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 6.989 3.449 -6.889 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 8.439 2.712 -7.378 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 7.103 1.755 -6.951 1.00 2.66 H new ATOM 196 N ASP A 14 7.130 2.661 -0.219 1.00 0.17 N ATOM 197 CA ASP A 14 5.908 3.146 0.405 1.00 0.19 C ATOM 198 C ASP A 14 4.871 3.365 -0.684 1.00 0.22 C ATOM 199 O ASP A 14 5.069 4.178 -1.590 1.00 0.30 O ATOM 200 CB ASP A 14 6.172 4.451 1.168 1.00 0.32 C ATOM 201 CG ASP A 14 4.959 4.954 1.935 1.00 1.10 C ATOM 202 OD1 ASP A 14 4.099 5.624 1.320 1.00 1.85 O ATOM 203 OD2 ASP A 14 4.839 4.649 3.142 1.00 1.72 O ATOM 0 H ASP A 14 7.768 3.401 -0.513 1.00 0.17 H new ATOM 0 HA ASP A 14 5.543 2.413 1.124 1.00 0.19 H new ATOM 0 HB2 ASP A 14 6.996 4.296 1.865 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.491 5.218 0.463 1.00 0.32 H new ATOM 208 N VAL A 15 3.780 2.629 -0.605 1.00 0.23 N ATOM 209 CA VAL A 15 2.798 2.594 -1.661 1.00 0.29 C ATOM 210 C VAL A 15 1.453 3.048 -1.130 1.00 0.25 C ATOM 211 O VAL A 15 0.911 2.477 -0.182 1.00 0.26 O ATOM 212 CB VAL A 15 2.668 1.175 -2.257 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.657 1.149 -3.394 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.020 0.660 -2.734 1.00 0.44 C ATOM 0 H VAL A 15 3.553 2.039 0.196 1.00 0.23 H new ATOM 0 HA VAL A 15 3.128 3.269 -2.451 1.00 0.29 H new ATOM 0 HB VAL A 15 2.308 0.515 -1.467 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.586 0.138 -3.795 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.682 1.461 -3.021 1.00 0.45 H new ATOM 0 HG13 VAL A 15 1.978 1.830 -4.182 1.00 0.45 H new ATOM 0 HG21 VAL A 15 3.902 -0.341 -3.149 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.414 1.327 -3.501 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.713 0.625 -1.893 1.00 0.44 H new ATOM 224 N CYS A 16 0.947 4.107 -1.716 1.00 0.26 N ATOM 225 CA CYS A 16 -0.352 4.622 -1.387 1.00 0.25 C ATOM 226 C CYS A 16 -1.409 4.007 -2.298 1.00 0.31 C ATOM 227 O CYS A 16 -1.323 4.109 -3.523 1.00 0.46 O ATOM 228 CB CYS A 16 -0.323 6.133 -1.543 1.00 0.32 C ATOM 229 SG CYS A 16 1.019 6.947 -0.614 1.00 1.10 S ATOM 0 H CYS A 16 1.433 4.637 -2.440 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.607 4.365 -0.359 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.220 6.377 -2.600 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -1.279 6.541 -1.214 1.00 0.32 H new ATOM 234 N SER A 17 -2.399 3.364 -1.698 1.00 0.29 N ATOM 235 CA SER A 17 -3.433 2.682 -2.455 1.00 0.40 C ATOM 236 C SER A 17 -4.762 2.765 -1.714 1.00 0.25 C ATOM 237 O SER A 17 -4.801 3.103 -0.531 1.00 0.28 O ATOM 238 CB SER A 17 -3.039 1.218 -2.685 1.00 0.60 C ATOM 239 OG SER A 17 -3.938 0.571 -3.573 1.00 1.05 O ATOM 0 H SER A 17 -2.507 3.301 -0.686 1.00 0.29 H new ATOM 0 HA SER A 17 -3.543 3.168 -3.424 1.00 0.40 H new ATOM 0 HB2 SER A 17 -2.028 1.171 -3.091 1.00 0.60 H new ATOM 0 HB3 SER A 17 -3.024 0.690 -1.732 1.00 0.60 H new ATOM 0 HG SER A 17 -3.659 -0.360 -3.700 1.00 1.05 H new ATOM 245 N GLN A 18 -5.849 2.474 -2.413 1.00 0.37 N ATOM 246 CA GLN A 18 -7.171 2.516 -1.815 1.00 0.29 C ATOM 247 C GLN A 18 -7.838 1.145 -1.874 1.00 0.32 C ATOM 248 O GLN A 18 -8.674 0.884 -2.739 1.00 0.36 O ATOM 249 CB GLN A 18 -8.035 3.556 -2.526 1.00 0.31 C ATOM 250 CG GLN A 18 -7.440 4.947 -2.498 1.00 0.43 C ATOM 251 CD GLN A 18 -8.308 5.972 -3.197 1.00 0.79 C ATOM 252 OE1 GLN A 18 -9.170 6.598 -2.581 1.00 1.56 O ATOM 253 NE2 GLN A 18 -8.090 6.148 -4.490 1.00 1.51 N ATOM 0 H GLN A 18 -5.839 2.206 -3.397 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.066 2.798 -0.767 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.180 3.251 -3.562 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.020 3.580 -2.060 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.289 5.252 -1.462 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -6.458 4.927 -2.971 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -7.365 5.608 -4.963 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -8.647 6.823 -5.014 1.00 1.51 H new ATOM 262 N SER A 19 -7.455 0.269 -0.954 1.00 0.39 N ATOM 263 CA SER A 19 -8.037 -1.062 -0.877 1.00 0.57 C ATOM 264 C SER A 19 -9.426 -1.011 -0.248 1.00 0.60 C ATOM 265 O SER A 19 -10.419 -1.423 -0.846 1.00 0.83 O ATOM 266 CB SER A 19 -7.183 -1.967 -0.019 1.00 0.77 C ATOM 267 OG SER A 19 -7.530 -3.329 -0.194 1.00 1.84 O ATOM 0 H SER A 19 -6.742 0.458 -0.250 1.00 0.39 H new ATOM 0 HA SER A 19 -8.097 -1.446 -1.895 1.00 0.57 H new ATOM 0 HB2 SER A 19 -6.132 -1.823 -0.271 1.00 0.77 H new ATOM 0 HB3 SER A 19 -7.300 -1.693 1.029 1.00 0.77 H new ATOM 0 HG SER A 19 -6.862 -3.896 0.245 1.00 1.84 H new ATOM 273 N CYS A 20 -9.481 -0.475 0.972 1.00 0.48 N ATOM 274 CA CYS A 20 -10.663 -0.593 1.811 1.00 0.59 C ATOM 275 C CYS A 20 -11.603 0.607 1.677 1.00 0.63 C ATOM 276 O CYS A 20 -12.333 0.941 2.612 1.00 0.78 O ATOM 277 CB CYS A 20 -10.257 -0.801 3.275 1.00 0.58 C ATOM 278 SG CYS A 20 -9.113 0.457 3.934 1.00 1.09 S ATOM 0 H CYS A 20 -8.715 0.046 1.398 1.00 0.48 H new ATOM 0 HA CYS A 20 -11.217 -1.465 1.464 1.00 0.59 H new ATOM 0 HB2 CYS A 20 -11.157 -0.812 3.890 1.00 0.58 H new ATOM 0 HB3 CYS A 20 -9.792 -1.782 3.373 1.00 0.58 H new ATOM 283 N CYS A 21 -11.603 1.241 0.513 1.00 0.61 N ATOM 284 CA CYS A 21 -12.462 2.393 0.274 1.00 0.68 C ATOM 285 C CYS A 21 -12.749 2.549 -1.215 1.00 0.81 C ATOM 286 O CYS A 21 -13.837 2.122 -1.657 1.00 1.09 O ATOM 287 CB CYS A 21 -11.843 3.675 0.861 1.00 0.84 C ATOM 288 SG CYS A 21 -10.141 4.043 0.307 1.00 0.79 S ATOM 289 OXT CYS A 21 -11.885 3.063 -1.949 1.00 1.42 O ATOM 0 H CYS A 21 -11.018 0.978 -0.280 1.00 0.61 H new ATOM 0 HA CYS A 21 -13.410 2.223 0.783 1.00 0.68 H new ATOM 0 HB2 CYS A 21 -12.482 4.519 0.602 1.00 0.84 H new ATOM 0 HB3 CYS A 21 -11.845 3.595 1.948 1.00 0.84 H new TER 294 CYS A 21