USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 hydrogens (7 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 NoAdj-H: A 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Set 1.1: A 14 ASN : amide:sc= -0.0218 X(o=-2.5,f=-2.4) USER MOD Set 1.2: A 15 ASN : amide:sc= -2.43! C(o=-2.5!,f=-4!) USER MOD Single : A 1 ILE N :NH3+ 177:sc= -0.396 (180deg=-0.439) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0138 USER MOD Single : A 8 ASN : amide:sc= -0.685 K(o=-0.69,f=-7.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HYP OD1 : rot 34:sc= 1.3 USER MOD Single : A 17 HIS : no HD1:sc= -0.242 X(o=-0.24,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.433 3.983 -5.311 1.00 5.52 N ATOM 2 CA ILE A 1 5.698 2.941 -4.563 1.00 4.76 C ATOM 3 C ILE A 1 6.595 2.334 -3.493 1.00 4.28 C ATOM 4 O ILE A 1 7.707 2.811 -3.261 1.00 4.66 O ATOM 5 CB ILE A 1 5.191 1.821 -5.498 1.00 4.92 C ATOM 6 CG1 ILE A 1 6.354 1.191 -6.269 1.00 5.29 C ATOM 7 CG2 ILE A 1 4.142 2.369 -6.456 1.00 5.46 C ATOM 8 CD1 ILE A 1 5.943 0.022 -7.137 1.00 5.64 C ATOM 0 H1 ILE A 1 5.829 4.355 -6.072 1.00 5.52 H new ATOM 0 H2 ILE A 1 6.693 4.756 -4.665 1.00 5.52 H new ATOM 0 H3 ILE A 1 7.295 3.572 -5.723 1.00 5.52 H new ATOM 0 HA ILE A 1 4.835 3.418 -4.098 1.00 4.76 H new ATOM 0 HB ILE A 1 4.730 1.043 -4.889 1.00 4.92 H new ATOM 0 HG12 ILE A 1 6.818 1.952 -6.896 1.00 5.29 H new ATOM 0 HG13 ILE A 1 7.111 0.857 -5.559 1.00 5.29 H new ATOM 0 HG21 ILE A 1 3.793 1.569 -7.109 1.00 5.46 H new ATOM 0 HG22 ILE A 1 3.301 2.766 -5.887 1.00 5.46 H new ATOM 0 HG23 ILE A 1 4.580 3.165 -7.058 1.00 5.46 H new ATOM 0 HD11 ILE A 1 6.818 -0.374 -7.653 1.00 5.64 H new ATOM 0 HD12 ILE A 1 5.506 -0.758 -6.514 1.00 5.64 H new ATOM 0 HD13 ILE A 1 5.209 0.354 -7.871 1.00 5.64 H new ATOM 22 N ARG A 2 6.106 1.291 -2.836 1.00 3.61 N ATOM 23 CA ARG A 2 6.868 0.605 -1.812 1.00 3.19 C ATOM 24 C ARG A 2 6.910 -0.888 -2.100 1.00 2.62 C ATOM 25 O ARG A 2 5.979 -1.444 -2.676 1.00 2.55 O ATOM 26 CB ARG A 2 6.251 0.834 -0.428 1.00 2.96 C ATOM 27 CG ARG A 2 6.243 2.283 0.023 1.00 3.63 C ATOM 28 CD ARG A 2 7.650 2.811 0.238 1.00 4.28 C ATOM 29 NE ARG A 2 7.646 4.171 0.772 1.00 4.45 N ATOM 30 CZ ARG A 2 8.705 4.754 1.332 1.00 5.13 C ATOM 31 NH1 ARG A 2 9.866 4.117 1.396 1.00 5.70 N ATOM 32 NH2 ARG A 2 8.610 5.982 1.818 1.00 5.55 N ATOM 0 H ARG A 2 5.177 0.902 -2.999 1.00 3.61 H new ATOM 0 HA ARG A 2 7.881 1.008 -1.820 1.00 3.19 H new ATOM 0 HB2 ARG A 2 5.226 0.463 -0.435 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.800 0.241 0.304 1.00 2.96 H new ATOM 0 HG2 ARG A 2 5.735 2.894 -0.723 1.00 3.63 H new ATOM 0 HG3 ARG A 2 5.675 2.373 0.949 1.00 3.63 H new ATOM 0 HD2 ARG A 2 8.184 2.153 0.924 1.00 4.28 H new ATOM 0 HD3 ARG A 2 8.193 2.794 -0.707 1.00 4.28 H new ATOM 0 HE ARG A 2 6.780 4.707 0.712 1.00 4.45 H new ATOM 0 HH11 ARG A 2 9.952 3.175 1.015 1.00 5.70 H new ATOM 0 HH12 ARG A 2 10.673 4.569 1.826 1.00 5.70 H new ATOM 0 HH21 ARG A 2 7.724 6.485 1.764 1.00 5.55 H new ATOM 0 HH22 ARG A 2 9.423 6.425 2.246 1.00 5.55 H new ATOM 46 N ASP A 3 7.993 -1.524 -1.687 1.00 2.41 N ATOM 47 CA ASP A 3 8.126 -2.974 -1.805 1.00 1.97 C ATOM 48 C ASP A 3 7.628 -3.606 -0.526 1.00 1.47 C ATOM 49 O ASP A 3 7.497 -4.820 -0.381 1.00 1.52 O ATOM 50 CB ASP A 3 9.582 -3.359 -2.089 1.00 2.23 C ATOM 51 CG ASP A 3 9.791 -4.852 -2.241 1.00 2.54 C ATOM 52 OD1 ASP A 3 9.425 -5.402 -3.301 1.00 2.56 O ATOM 53 OD2 ASP A 3 10.313 -5.488 -1.297 1.00 2.93 O ATOM 0 H ASP A 3 8.798 -1.061 -1.265 1.00 2.41 H new ATOM 0 HA ASP A 3 7.529 -3.338 -2.641 1.00 1.97 H new ATOM 0 HB2 ASP A 3 9.911 -2.859 -3.000 1.00 2.23 H new ATOM 0 HB3 ASP A 3 10.212 -2.992 -1.279 1.00 2.23 H new ATOM 58 N GLU A 4 7.326 -2.718 0.373 1.00 1.25 N ATOM 59 CA GLU A 4 6.720 -3.020 1.648 1.00 0.88 C ATOM 60 C GLU A 4 5.329 -2.420 1.669 1.00 0.63 C ATOM 61 O GLU A 4 4.785 -2.078 2.716 1.00 0.55 O ATOM 62 CB GLU A 4 7.549 -2.425 2.768 1.00 1.18 C ATOM 63 CG GLU A 4 8.911 -3.075 2.938 1.00 1.47 C ATOM 64 CD GLU A 4 9.800 -2.312 3.896 1.00 2.33 C ATOM 65 OE1 GLU A 4 9.750 -2.595 5.114 1.00 2.66 O ATOM 66 OE2 GLU A 4 10.563 -1.434 3.439 1.00 3.19 O ATOM 0 H GLU A 4 7.499 -1.722 0.239 1.00 1.25 H new ATOM 0 HA GLU A 4 6.667 -4.100 1.789 1.00 0.88 H new ATOM 0 HB2 GLU A 4 7.687 -1.360 2.579 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.996 -2.514 3.703 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.781 -4.094 3.301 1.00 1.47 H new ATOM 0 HG3 GLU A 4 9.402 -3.143 1.967 1.00 1.47 H new ATOM 73 N CYS A 5 4.785 -2.283 0.478 1.00 0.67 N ATOM 74 CA CYS A 5 3.565 -1.545 0.231 1.00 0.59 C ATOM 75 C CYS A 5 2.405 -2.049 1.076 1.00 0.48 C ATOM 76 O CYS A 5 1.638 -1.252 1.606 1.00 0.51 O ATOM 77 CB CYS A 5 3.220 -1.636 -1.251 1.00 0.74 C ATOM 78 SG CYS A 5 3.131 -0.025 -2.104 1.00 1.22 S ATOM 0 H CYS A 5 5.189 -2.692 -0.365 1.00 0.67 H new ATOM 0 HA CYS A 5 3.733 -0.506 0.515 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.966 -2.256 -1.748 1.00 0.74 H new ATOM 0 HB3 CYS A 5 2.261 -2.144 -1.358 1.00 0.74 H new ATOM 83 N CYS A 6 2.290 -3.364 1.219 1.00 0.47 N ATOM 84 CA CYS A 6 1.189 -3.955 1.972 1.00 0.51 C ATOM 85 C CYS A 6 1.322 -3.643 3.455 1.00 0.37 C ATOM 86 O CYS A 6 0.323 -3.491 4.156 1.00 0.47 O ATOM 87 CB CYS A 6 1.124 -5.467 1.738 1.00 0.67 C ATOM 88 SG CYS A 6 -0.292 -6.287 2.546 1.00 0.93 S ATOM 0 H CYS A 6 2.944 -4.040 0.825 1.00 0.47 H new ATOM 0 HA CYS A 6 0.257 -3.516 1.616 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.076 -5.656 0.666 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.047 -5.920 2.100 1.00 0.67 H new ATOM 93 N SER A 7 2.553 -3.522 3.927 1.00 0.26 N ATOM 94 CA SER A 7 2.801 -3.104 5.290 1.00 0.30 C ATOM 95 C SER A 7 2.555 -1.616 5.420 1.00 0.25 C ATOM 96 O SER A 7 2.242 -1.111 6.499 1.00 0.36 O ATOM 97 CB SER A 7 4.248 -3.358 5.653 1.00 0.42 C ATOM 98 OG SER A 7 4.755 -4.510 4.993 1.00 1.13 O ATOM 0 H SER A 7 3.395 -3.709 3.382 1.00 0.26 H new ATOM 0 HA SER A 7 2.137 -3.665 5.947 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.849 -2.489 5.385 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.337 -3.487 6.732 1.00 0.42 H new ATOM 0 HG SER A 7 5.692 -4.646 5.246 1.00 1.13 H new ATOM 104 N ASN A 8 2.701 -0.918 4.307 1.00 0.17 N ATOM 105 CA ASN A 8 2.761 0.522 4.329 1.00 0.19 C ATOM 106 C ASN A 8 1.371 1.125 4.152 1.00 0.15 C ATOM 107 O ASN A 8 0.755 0.997 3.090 1.00 0.13 O ATOM 108 CB ASN A 8 3.701 1.030 3.232 1.00 0.28 C ATOM 109 CG ASN A 8 3.823 2.544 3.218 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.104 3.227 2.497 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.732 3.079 4.014 1.00 1.48 N ATOM 0 H ASN A 8 2.780 -1.332 3.378 1.00 0.17 H new ATOM 0 HA ASN A 8 3.149 0.833 5.299 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.689 0.591 3.374 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.338 0.690 2.262 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.853 4.091 4.042 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.313 2.480 4.600 1.00 1.48 H new ATOM 118 N PRO A 9 0.867 1.810 5.187 1.00 0.21 N ATOM 119 CA PRO A 9 -0.482 2.385 5.196 1.00 0.25 C ATOM 120 C PRO A 9 -0.669 3.433 4.119 1.00 0.22 C ATOM 121 O PRO A 9 -1.714 3.526 3.492 1.00 0.26 O ATOM 122 CB PRO A 9 -0.555 3.037 6.575 1.00 0.36 C ATOM 123 CG PRO A 9 0.845 3.309 6.937 1.00 0.76 C ATOM 124 CD PRO A 9 1.576 2.111 6.442 1.00 0.32 C ATOM 0 HA PRO A 9 -1.252 1.637 5.005 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -1.142 3.955 6.548 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.030 2.376 7.300 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.210 4.223 6.468 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.963 3.434 8.013 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.632 2.320 6.273 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.524 1.282 7.148 1.00 0.32 H new ATOM 132 N ALA A 10 0.363 4.219 3.934 1.00 0.23 N ATOM 133 CA ALA A 10 0.378 5.269 2.919 1.00 0.28 C ATOM 134 C ALA A 10 0.235 4.710 1.498 1.00 0.20 C ATOM 135 O ALA A 10 -0.191 5.421 0.590 1.00 0.22 O ATOM 136 CB ALA A 10 1.650 6.092 3.033 1.00 0.41 C ATOM 0 H ALA A 10 1.223 4.157 4.479 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.486 5.907 3.103 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.649 6.871 2.271 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.699 6.551 4.021 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.516 5.445 2.889 1.00 0.41 H new ATOM 142 N CYS A 11 0.579 3.440 1.299 1.00 0.16 N ATOM 143 CA CYS A 11 0.509 2.850 -0.021 1.00 0.19 C ATOM 144 C CYS A 11 -0.859 2.270 -0.130 1.00 0.16 C ATOM 145 O CYS A 11 -1.606 2.476 -1.088 1.00 0.21 O ATOM 146 CB CYS A 11 1.573 1.763 -0.203 1.00 0.27 C ATOM 147 SG CYS A 11 1.287 0.684 -1.644 1.00 0.58 S ATOM 0 H CYS A 11 0.905 2.810 2.032 1.00 0.16 H new ATOM 0 HA CYS A 11 0.698 3.594 -0.795 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.549 2.237 -0.305 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.609 1.149 0.697 1.00 0.27 H new ATOM 152 N ARG A 12 -1.163 1.542 0.922 1.00 0.16 N ATOM 153 CA ARG A 12 -2.456 0.998 1.159 1.00 0.20 C ATOM 154 C ARG A 12 -3.563 2.041 1.064 1.00 0.16 C ATOM 155 O ARG A 12 -4.710 1.712 0.773 1.00 0.16 O ATOM 156 CB ARG A 12 -2.435 0.374 2.526 1.00 0.26 C ATOM 157 CG ARG A 12 -2.541 -1.128 2.504 1.00 0.41 C ATOM 158 CD ARG A 12 -1.310 -1.811 1.934 1.00 0.64 C ATOM 159 NE ARG A 12 -1.000 -1.445 0.547 1.00 1.53 N ATOM 160 CZ ARG A 12 -0.814 -2.327 -0.435 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.126 -3.601 -0.261 1.00 2.03 N ATOM 162 NH2 ARG A 12 -0.346 -1.928 -1.611 1.00 3.00 N ATOM 0 H ARG A 12 -0.487 1.313 1.651 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.678 0.260 0.388 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.512 0.657 3.032 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.258 0.780 3.114 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.710 -1.488 3.519 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -3.412 -1.415 1.915 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.452 -1.569 2.561 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -1.450 -2.891 1.989 1.00 0.64 H new ATOM 0 HE ARG A 12 -0.922 -0.454 0.320 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -1.512 -3.915 0.630 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.981 -4.270 -1.017 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -0.127 -0.944 -1.766 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -0.205 -2.606 -2.360 1.00 3.00 H new ATOM 176 N TYR A 13 -3.208 3.286 1.322 1.00 0.18 N ATOM 177 CA TYR A 13 -4.118 4.408 1.222 1.00 0.22 C ATOM 178 C TYR A 13 -4.916 4.397 -0.083 1.00 0.23 C ATOM 179 O TYR A 13 -6.113 4.683 -0.083 1.00 0.31 O ATOM 180 CB TYR A 13 -3.322 5.699 1.349 1.00 0.29 C ATOM 181 CG TYR A 13 -4.150 6.933 1.220 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.093 7.262 2.166 1.00 0.69 C ATOM 183 CD2 TYR A 13 -3.972 7.765 0.143 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.857 8.403 2.035 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.720 8.905 -0.002 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.665 9.225 0.945 1.00 0.89 C ATOM 187 OH TYR A 13 -6.427 10.364 0.799 1.00 1.11 O ATOM 0 H TYR A 13 -2.266 3.548 1.611 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.845 4.332 2.031 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.818 5.710 2.315 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.545 5.712 0.584 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.237 6.619 3.022 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.231 7.518 -0.602 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.599 8.650 2.780 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.568 9.549 -0.856 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.164 10.830 -0.022 1.00 1.11 H new ATOM 197 N ASN A 14 -4.266 4.061 -1.190 1.00 0.24 N ATOM 198 CA ASN A 14 -4.957 4.017 -2.473 1.00 0.34 C ATOM 199 C ASN A 14 -5.004 2.582 -2.957 1.00 0.32 C ATOM 200 O ASN A 14 -5.448 2.284 -4.064 1.00 0.46 O ATOM 201 CB ASN A 14 -4.270 4.923 -3.503 1.00 0.48 C ATOM 202 CG ASN A 14 -2.845 4.509 -3.812 1.00 1.36 C ATOM 203 OD1 ASN A 14 -1.907 4.921 -3.132 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.669 3.710 -4.850 1.00 2.15 N ATOM 0 H ASN A 14 -3.276 3.818 -1.227 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.974 4.389 -2.347 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.850 4.917 -4.426 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.271 5.948 -3.132 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -1.729 3.414 -5.112 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -3.473 3.390 -5.389 1.00 2.15 H new ATOM 211 N ASN A 15 -4.548 1.700 -2.085 1.00 0.21 N ATOM 212 CA ASN A 15 -4.340 0.301 -2.414 1.00 0.29 C ATOM 213 C ASN A 15 -4.722 -0.597 -1.236 1.00 0.28 C ATOM 214 O ASN A 15 -3.881 -1.290 -0.670 1.00 0.47 O ATOM 215 CB ASN A 15 -2.868 0.126 -2.734 1.00 0.39 C ATOM 216 CG ASN A 15 -2.495 0.559 -4.144 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.302 0.469 -5.068 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.270 1.033 -4.317 1.00 1.75 N ATOM 0 H ASN A 15 -4.310 1.936 -1.122 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.964 0.019 -3.262 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.279 0.700 -2.019 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.598 -0.922 -2.601 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.967 1.339 -5.242 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.629 1.092 -3.525 1.00 1.75 H new HETATM 225 N HYP A 16 -6.003 -0.588 -0.859 1.00 0.19 N HETATM 226 CA HYP A 16 -6.496 -1.196 0.395 1.00 0.28 C HETATM 227 C HYP A 16 -6.969 -2.631 0.240 1.00 0.34 C HETATM 228 O HYP A 16 -7.384 -3.278 1.202 1.00 0.46 O HETATM 229 CB HYP A 16 -7.652 -0.260 0.683 1.00 0.30 C HETATM 230 CG HYP A 16 -7.847 0.699 -0.480 1.00 0.23 C HETATM 231 CD HYP A 16 -7.104 0.056 -1.596 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.205 1.941 -0.220 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.744 0.782 -2.325 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.716 -0.665 -2.139 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.903 0.885 -0.673 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.387 1.785 0.297 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.563 -0.835 0.848 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.458 0.300 1.598 1.00 0.30 H new HETATM 0 HA HYP A 16 -5.738 -1.282 1.173 1.00 0.28 H new ATOM 240 N HIS A 17 -6.910 -3.103 -0.974 1.00 0.31 N ATOM 241 CA HIS A 17 -7.228 -4.495 -1.283 1.00 0.40 C ATOM 242 C HIS A 17 -6.254 -5.006 -2.343 1.00 0.42 C ATOM 243 O HIS A 17 -6.596 -5.816 -3.203 1.00 0.63 O ATOM 244 CB HIS A 17 -8.683 -4.616 -1.759 1.00 0.64 C ATOM 245 CG HIS A 17 -9.165 -6.028 -1.916 1.00 1.31 C ATOM 246 ND1 HIS A 17 -9.638 -6.533 -3.106 1.00 1.98 N ATOM 247 CD2 HIS A 17 -9.248 -7.039 -1.021 1.00 2.33 C ATOM 248 CE1 HIS A 17 -9.991 -7.793 -2.938 1.00 2.86 C ATOM 249 NE2 HIS A 17 -9.763 -8.125 -1.683 1.00 3.07 N ATOM 0 H HIS A 17 -6.642 -2.546 -1.785 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.124 -5.106 -0.386 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -9.330 -4.100 -1.049 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.785 -4.101 -2.714 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -8.962 -6.999 0.020 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -10.398 -8.442 -3.699 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -9.941 -9.041 -1.271 1.00 3.07 H new ATOM 258 N VAL A 18 -5.025 -4.529 -2.254 1.00 0.43 N ATOM 259 CA VAL A 18 -4.028 -4.781 -3.264 1.00 0.70 C ATOM 260 C VAL A 18 -3.166 -5.992 -2.918 1.00 0.93 C ATOM 261 O VAL A 18 -2.605 -6.650 -3.796 1.00 1.22 O ATOM 262 CB VAL A 18 -3.191 -3.507 -3.455 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.835 -3.796 -4.043 1.00 1.27 C ATOM 264 CG2 VAL A 18 -3.955 -2.543 -4.335 1.00 1.17 C ATOM 0 H VAL A 18 -4.696 -3.956 -1.477 1.00 0.43 H new ATOM 0 HA VAL A 18 -4.518 -5.028 -4.206 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.018 -3.063 -2.475 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -1.282 -2.864 -4.158 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.286 -4.464 -3.380 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.954 -4.270 -5.017 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -3.368 -1.635 -4.476 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -4.145 -3.006 -5.303 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -4.904 -2.291 -3.861 1.00 1.17 H new ATOM 274 N CYS A 19 -3.088 -6.301 -1.643 1.00 0.95 N ATOM 275 CA CYS A 19 -2.394 -7.501 -1.201 1.00 1.29 C ATOM 276 C CYS A 19 -3.391 -8.503 -0.628 1.00 1.66 C ATOM 277 O CYS A 19 -3.685 -8.445 0.582 1.00 2.01 O ATOM 278 CB CYS A 19 -1.286 -7.170 -0.189 1.00 1.41 C ATOM 279 SG CYS A 19 -1.808 -6.115 1.206 1.00 1.55 S ATOM 280 OXT CYS A 19 -3.912 -9.328 -1.412 1.00 2.28 O ATOM 0 H CYS A 19 -3.494 -5.743 -0.892 1.00 0.95 H new ATOM 0 HA CYS A 19 -1.909 -7.955 -2.066 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -0.888 -8.103 0.210 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -0.470 -6.674 -0.715 1.00 1.41 H new TER 285 CYS A 19