USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 235 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 31 THR OG1 : rot 180:sc= 0.0347 USER MOD Set 1.2: A 33 SER OG : rot 93:sc= 0.0377 USER MOD Single : A 13 LYS NZ :NH3+ -112:sc= 2.28 (180deg=-1.81) USER MOD Single : A 14 GLN : amide:sc= -1.62! C(o=-1.6!,f=-1.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -3.23! C(o=-3.2!,f=-4.2!) USER MOD Single : A 26 ASN : amide:sc= 1.04 K(o=1,f=-0.36) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 79:sc= 1.37 USER MOD Single : A 34 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.123) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 5 -1.341 10.916 -6.773 1.00 1.59 N ATOM 44 CA GLY A 5 -1.565 9.799 -7.671 1.00 1.14 C ATOM 45 C GLY A 5 -2.270 8.646 -6.978 1.00 0.91 C ATOM 46 O GLY A 5 -2.777 7.735 -7.631 1.00 1.01 O ATOM 0 HA2 GLY A 5 -2.161 10.131 -8.521 1.00 1.14 H new ATOM 0 HA3 GLY A 5 -0.610 9.455 -8.067 1.00 1.14 H new ATOM 50 N LEU A 6 -2.299 8.694 -5.652 1.00 0.81 N ATOM 51 CA LEU A 6 -2.946 7.660 -4.859 1.00 0.66 C ATOM 52 C LEU A 6 -4.162 8.229 -4.130 1.00 0.62 C ATOM 53 O LEU A 6 -4.262 9.444 -3.947 1.00 0.75 O ATOM 54 CB LEU A 6 -1.937 7.043 -3.875 1.00 0.80 C ATOM 55 CG LEU A 6 -1.059 8.030 -3.086 1.00 0.66 C ATOM 56 CD1 LEU A 6 -1.855 8.736 -1.997 1.00 1.53 C ATOM 57 CD2 LEU A 6 0.132 7.307 -2.480 1.00 1.45 C ATOM 0 H LEU A 6 -1.879 9.443 -5.102 1.00 0.81 H new ATOM 0 HA LEU A 6 -3.299 6.870 -5.521 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -2.487 6.430 -3.161 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -1.282 6.373 -4.432 1.00 0.80 H new ATOM 0 HG LEU A 6 -0.700 8.787 -3.783 1.00 0.66 H new ATOM 0 HD11 LEU A 6 -1.204 9.426 -1.460 1.00 1.53 H new ATOM 0 HD12 LEU A 6 -2.677 9.291 -2.449 1.00 1.53 H new ATOM 0 HD13 LEU A 6 -2.254 7.998 -1.302 1.00 1.53 H new ATOM 0 HD21 LEU A 6 0.745 8.017 -1.925 1.00 1.45 H new ATOM 0 HD22 LEU A 6 -0.221 6.527 -1.805 1.00 1.45 H new ATOM 0 HD23 LEU A 6 0.728 6.858 -3.275 1.00 1.45 H new ATOM 69 N PRO A 7 -5.105 7.365 -3.713 1.00 0.52 N ATOM 70 CA PRO A 7 -6.296 7.791 -2.980 1.00 0.58 C ATOM 71 C PRO A 7 -5.974 8.157 -1.537 1.00 0.57 C ATOM 72 O PRO A 7 -4.986 7.679 -0.970 1.00 0.45 O ATOM 73 CB PRO A 7 -7.225 6.563 -3.023 1.00 0.60 C ATOM 74 CG PRO A 7 -6.568 5.593 -3.951 1.00 0.58 C ATOM 75 CD PRO A 7 -5.105 5.914 -3.917 1.00 0.52 C ATOM 0 HA PRO A 7 -6.741 8.683 -3.420 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -7.350 6.132 -2.030 1.00 0.60 H new ATOM 0 HB3 PRO A 7 -8.218 6.835 -3.380 1.00 0.60 H new ATOM 0 HG2 PRO A 7 -6.749 4.566 -3.634 1.00 0.58 H new ATOM 0 HG3 PRO A 7 -6.965 5.690 -4.961 1.00 0.58 H new ATOM 0 HD2 PRO A 7 -4.593 5.390 -3.110 1.00 0.52 H new ATOM 0 HD3 PRO A 7 -4.606 5.634 -4.845 1.00 0.52 H new ATOM 83 N PRO A 8 -6.792 9.028 -0.932 1.00 0.76 N ATOM 84 CA PRO A 8 -6.638 9.408 0.471 1.00 0.80 C ATOM 85 C PRO A 8 -6.679 8.198 1.399 1.00 0.63 C ATOM 86 O PRO A 8 -7.656 7.445 1.421 1.00 0.73 O ATOM 87 CB PRO A 8 -7.830 10.337 0.741 1.00 1.09 C ATOM 88 CG PRO A 8 -8.769 10.124 -0.399 1.00 1.18 C ATOM 89 CD PRO A 8 -7.916 9.729 -1.567 1.00 0.99 C ATOM 0 HA PRO A 8 -5.675 9.883 0.657 1.00 0.80 H new ATOM 0 HB2 PRO A 8 -8.306 10.098 1.692 1.00 1.09 H new ATOM 0 HB3 PRO A 8 -7.511 11.378 0.797 1.00 1.09 H new ATOM 0 HG2 PRO A 8 -9.496 9.346 -0.166 1.00 1.18 H new ATOM 0 HG3 PRO A 8 -9.332 11.032 -0.616 1.00 1.18 H new ATOM 0 HD2 PRO A 8 -8.455 9.083 -2.260 1.00 0.99 H new ATOM 0 HD3 PRO A 8 -7.581 10.597 -2.135 1.00 0.99 H new ATOM 97 N GLY A 9 -5.614 8.023 2.168 1.00 0.47 N ATOM 98 CA GLY A 9 -5.502 6.876 3.049 1.00 0.43 C ATOM 99 C GLY A 9 -4.561 5.816 2.508 1.00 0.36 C ATOM 100 O GLY A 9 -4.369 4.772 3.134 1.00 0.49 O ATOM 0 H GLY A 9 -4.818 8.661 2.198 1.00 0.47 H new ATOM 0 HA2 GLY A 9 -5.149 7.206 4.026 1.00 0.43 H new ATOM 0 HA3 GLY A 9 -6.489 6.439 3.198 1.00 0.43 H new ATOM 104 N TRP A 10 -3.969 6.082 1.347 1.00 0.29 N ATOM 105 CA TRP A 10 -2.985 5.182 0.758 1.00 0.27 C ATOM 106 C TRP A 10 -1.591 5.803 0.829 1.00 0.28 C ATOM 107 O TRP A 10 -1.447 7.025 0.803 1.00 0.41 O ATOM 108 CB TRP A 10 -3.351 4.852 -0.694 1.00 0.28 C ATOM 109 CG TRP A 10 -4.537 3.934 -0.815 1.00 0.36 C ATOM 110 CD1 TRP A 10 -5.757 4.085 -0.225 1.00 0.51 C ATOM 111 CD2 TRP A 10 -4.615 2.719 -1.579 1.00 0.52 C ATOM 112 NE1 TRP A 10 -6.580 3.040 -0.563 1.00 0.56 N ATOM 113 CE2 TRP A 10 -5.904 2.193 -1.395 1.00 0.55 C ATOM 114 CE3 TRP A 10 -3.725 2.029 -2.399 1.00 0.79 C ATOM 115 CZ2 TRP A 10 -6.319 1.007 -1.996 1.00 0.73 C ATOM 116 CZ3 TRP A 10 -4.130 0.853 -2.996 1.00 1.02 C ATOM 117 CH2 TRP A 10 -5.418 0.351 -2.794 1.00 0.96 C ATOM 0 H TRP A 10 -4.156 6.918 0.794 1.00 0.29 H new ATOM 0 HA TRP A 10 -2.984 4.253 1.328 1.00 0.27 H new ATOM 0 HB2 TRP A 10 -3.562 5.779 -1.228 1.00 0.28 H new ATOM 0 HB3 TRP A 10 -2.492 4.391 -1.182 1.00 0.28 H new ATOM 0 HD1 TRP A 10 -6.036 4.908 0.416 1.00 0.51 H new ATOM 0 HE1 TRP A 10 -7.541 2.916 -0.245 1.00 0.56 H new ATOM 0 HE3 TRP A 10 -2.729 2.411 -2.566 1.00 0.79 H new ATOM 0 HZ2 TRP A 10 -7.314 0.618 -1.839 1.00 0.73 H new ATOM 0 HZ3 TRP A 10 -3.441 0.313 -3.629 1.00 1.02 H new ATOM 0 HH2 TRP A 10 -5.709 -0.571 -3.275 1.00 0.96 H new ATOM 128 N GLU A 11 -0.575 4.958 0.944 1.00 0.28 N ATOM 129 CA GLU A 11 0.807 5.418 1.074 1.00 0.36 C ATOM 130 C GLU A 11 1.730 4.693 0.092 1.00 0.32 C ATOM 131 O GLU A 11 1.536 3.509 -0.187 1.00 0.33 O ATOM 132 CB GLU A 11 1.285 5.177 2.511 1.00 0.55 C ATOM 133 CG GLU A 11 2.782 5.365 2.734 1.00 1.23 C ATOM 134 CD GLU A 11 3.240 6.805 2.666 1.00 1.31 C ATOM 135 OE1 GLU A 11 2.729 7.541 1.800 1.00 1.29 O ATOM 136 OE2 GLU A 11 4.079 7.212 3.490 1.00 1.91 O ATOM 0 H GLU A 11 -0.680 3.943 0.950 1.00 0.28 H new ATOM 0 HA GLU A 11 0.841 6.482 0.842 1.00 0.36 H new ATOM 0 HB2 GLU A 11 0.747 5.853 3.175 1.00 0.55 H new ATOM 0 HB3 GLU A 11 1.014 4.162 2.802 1.00 0.55 H new ATOM 0 HG2 GLU A 11 3.047 4.956 3.709 1.00 1.23 H new ATOM 0 HG3 GLU A 11 3.325 4.786 1.987 1.00 1.23 H new ATOM 143 N GLU A 12 2.736 5.407 -0.413 1.00 0.44 N ATOM 144 CA GLU A 12 3.747 4.814 -1.287 1.00 0.49 C ATOM 145 C GLU A 12 4.924 4.294 -0.464 1.00 0.44 C ATOM 146 O GLU A 12 5.598 5.070 0.220 1.00 0.59 O ATOM 147 CB GLU A 12 4.280 5.845 -2.286 1.00 0.81 C ATOM 148 CG GLU A 12 3.324 6.208 -3.410 1.00 1.06 C ATOM 149 CD GLU A 12 3.944 7.193 -4.386 1.00 1.60 C ATOM 150 OE1 GLU A 12 4.823 6.783 -5.182 1.00 2.15 O ATOM 151 OE2 GLU A 12 3.581 8.387 -4.349 1.00 2.00 O ATOM 0 H GLU A 12 2.872 6.401 -0.230 1.00 0.44 H new ATOM 0 HA GLU A 12 3.272 3.993 -1.825 1.00 0.49 H new ATOM 0 HB2 GLU A 12 4.539 6.754 -1.743 1.00 0.81 H new ATOM 0 HB3 GLU A 12 5.202 5.461 -2.724 1.00 0.81 H new ATOM 0 HG2 GLU A 12 3.031 5.304 -3.944 1.00 1.06 H new ATOM 0 HG3 GLU A 12 2.415 6.638 -2.989 1.00 1.06 H new ATOM 158 N LYS A 13 5.179 2.994 -0.527 1.00 0.40 N ATOM 159 CA LYS A 13 6.343 2.404 0.137 1.00 0.47 C ATOM 160 C LYS A 13 6.858 1.203 -0.647 1.00 0.43 C ATOM 161 O LYS A 13 6.117 0.584 -1.399 1.00 0.60 O ATOM 162 CB LYS A 13 6.029 2.008 1.590 1.00 0.61 C ATOM 163 CG LYS A 13 6.004 3.191 2.551 1.00 0.95 C ATOM 164 CD LYS A 13 7.350 3.904 2.582 1.00 1.45 C ATOM 165 CE LYS A 13 7.265 5.248 3.300 1.00 2.24 C ATOM 166 NZ LYS A 13 6.429 6.223 2.552 1.00 3.20 N ATOM 0 H LYS A 13 4.598 2.324 -1.030 1.00 0.40 H new ATOM 0 HA LYS A 13 7.124 3.163 0.165 1.00 0.47 H new ATOM 0 HB2 LYS A 13 5.062 1.505 1.620 1.00 0.61 H new ATOM 0 HB3 LYS A 13 6.774 1.289 1.931 1.00 0.61 H new ATOM 0 HG2 LYS A 13 5.225 3.892 2.249 1.00 0.95 H new ATOM 0 HG3 LYS A 13 5.750 2.844 3.553 1.00 0.95 H new ATOM 0 HD2 LYS A 13 8.084 3.272 3.081 1.00 1.45 H new ATOM 0 HD3 LYS A 13 7.703 4.059 1.562 1.00 1.45 H new ATOM 0 HE2 LYS A 13 6.848 5.102 4.297 1.00 2.24 H new ATOM 0 HE3 LYS A 13 8.268 5.654 3.430 1.00 2.24 H new ATOM 0 HZ1 LYS A 13 7.031 6.989 2.188 1.00 3.20 H new ATOM 0 HZ2 LYS A 13 5.962 5.742 1.757 1.00 3.20 H new ATOM 0 HZ3 LYS A 13 5.708 6.621 3.187 1.00 3.20 H new ATOM 180 N GLN A 14 8.132 0.890 -0.478 1.00 0.39 N ATOM 181 CA GLN A 14 8.750 -0.211 -1.207 1.00 0.37 C ATOM 182 C GLN A 14 8.792 -1.473 -0.350 1.00 0.33 C ATOM 183 O GLN A 14 8.756 -1.402 0.883 1.00 0.31 O ATOM 184 CB GLN A 14 10.167 0.176 -1.659 1.00 0.44 C ATOM 185 CG GLN A 14 11.211 0.218 -0.538 1.00 0.62 C ATOM 186 CD GLN A 14 10.933 1.266 0.532 1.00 0.92 C ATOM 187 OE1 GLN A 14 11.337 2.420 0.410 1.00 1.59 O ATOM 188 NE2 GLN A 14 10.232 0.871 1.585 1.00 1.33 N ATOM 0 H GLN A 14 8.761 1.381 0.157 1.00 0.39 H new ATOM 0 HA GLN A 14 8.145 -0.418 -2.090 1.00 0.37 H new ATOM 0 HB2 GLN A 14 10.498 -0.534 -2.418 1.00 0.44 H new ATOM 0 HB3 GLN A 14 10.126 1.156 -2.135 1.00 0.44 H new ATOM 0 HG2 GLN A 14 11.261 -0.763 -0.066 1.00 0.62 H new ATOM 0 HG3 GLN A 14 12.190 0.412 -0.975 1.00 0.62 H new ATOM 0 HE21 GLN A 14 9.913 -0.096 1.652 1.00 1.33 H new ATOM 0 HE22 GLN A 14 10.011 1.534 2.328 1.00 1.33 H new ATOM 197 N ASP A 15 8.854 -2.627 -1.003 1.00 0.39 N ATOM 198 CA ASP A 15 8.926 -3.903 -0.296 1.00 0.44 C ATOM 199 C ASP A 15 10.388 -4.302 -0.082 1.00 0.48 C ATOM 200 O ASP A 15 11.294 -3.475 -0.196 1.00 0.52 O ATOM 201 CB ASP A 15 8.193 -5.001 -1.081 1.00 0.50 C ATOM 202 CG ASP A 15 9.020 -5.570 -2.220 1.00 0.79 C ATOM 203 OD1 ASP A 15 9.292 -4.828 -3.185 1.00 1.03 O ATOM 204 OD2 ASP A 15 9.370 -6.756 -2.168 1.00 1.25 O ATOM 0 H ASP A 15 8.856 -2.707 -2.020 1.00 0.39 H new ATOM 0 HA ASP A 15 8.440 -3.788 0.673 1.00 0.44 H new ATOM 0 HB2 ASP A 15 7.921 -5.807 -0.399 1.00 0.50 H new ATOM 0 HB3 ASP A 15 7.264 -4.595 -1.482 1.00 0.50 H new ATOM 209 N ASP A 16 10.605 -5.575 0.222 1.00 0.57 N ATOM 210 CA ASP A 16 11.941 -6.112 0.456 1.00 0.65 C ATOM 211 C ASP A 16 12.775 -6.109 -0.825 1.00 0.66 C ATOM 212 O ASP A 16 13.990 -5.901 -0.786 1.00 0.82 O ATOM 213 CB ASP A 16 11.830 -7.539 1.006 1.00 0.85 C ATOM 214 CG ASP A 16 13.178 -8.204 1.235 1.00 1.37 C ATOM 215 OD1 ASP A 16 13.817 -7.931 2.272 1.00 1.36 O ATOM 216 OD2 ASP A 16 13.620 -8.987 0.365 1.00 2.16 O ATOM 0 H ASP A 16 9.860 -6.266 0.314 1.00 0.57 H new ATOM 0 HA ASP A 16 12.444 -5.475 1.183 1.00 0.65 H new ATOM 0 HB2 ASP A 16 11.280 -7.516 1.947 1.00 0.85 H new ATOM 0 HB3 ASP A 16 11.248 -8.144 0.311 1.00 0.85 H new ATOM 221 N ARG A 17 12.122 -6.325 -1.962 1.00 0.60 N ATOM 222 CA ARG A 17 12.822 -6.430 -3.238 1.00 0.65 C ATOM 223 C ARG A 17 12.908 -5.095 -3.968 1.00 0.59 C ATOM 224 O ARG A 17 13.777 -4.902 -4.825 1.00 0.82 O ATOM 225 CB ARG A 17 12.157 -7.487 -4.111 1.00 0.70 C ATOM 226 CG ARG A 17 12.314 -8.876 -3.524 1.00 0.82 C ATOM 227 CD ARG A 17 13.785 -9.237 -3.396 1.00 1.42 C ATOM 228 NE ARG A 17 14.013 -10.292 -2.415 1.00 2.09 N ATOM 229 CZ ARG A 17 15.117 -11.027 -2.360 1.00 2.94 C ATOM 230 NH1 ARG A 17 16.071 -10.852 -3.259 1.00 3.29 N ATOM 231 NH2 ARG A 17 15.271 -11.930 -1.399 1.00 3.86 N ATOM 0 H ARG A 17 11.110 -6.431 -2.026 1.00 0.60 H new ATOM 0 HA ARG A 17 13.847 -6.733 -3.026 1.00 0.65 H new ATOM 0 HB2 ARG A 17 11.098 -7.255 -4.220 1.00 0.70 H new ATOM 0 HB3 ARG A 17 12.593 -7.462 -5.110 1.00 0.70 H new ATOM 0 HG2 ARG A 17 11.836 -8.920 -2.545 1.00 0.82 H new ATOM 0 HG3 ARG A 17 11.809 -9.604 -4.158 1.00 0.82 H new ATOM 0 HD2 ARG A 17 14.164 -9.558 -4.366 1.00 1.42 H new ATOM 0 HD3 ARG A 17 14.351 -8.350 -3.111 1.00 1.42 H new ATOM 0 HE ARG A 17 13.280 -10.476 -1.730 1.00 2.09 H new ATOM 0 HH11 ARG A 17 15.958 -10.153 -3.993 1.00 3.29 H new ATOM 0 HH12 ARG A 17 16.920 -11.416 -3.218 1.00 3.29 H new ATOM 0 HH21 ARG A 17 14.540 -12.061 -0.700 1.00 3.86 H new ATOM 0 HH22 ARG A 17 16.121 -12.493 -1.360 1.00 3.86 H new ATOM 245 N GLY A 18 12.006 -4.177 -3.649 1.00 0.45 N ATOM 246 CA GLY A 18 12.112 -2.833 -4.189 1.00 0.45 C ATOM 247 C GLY A 18 10.992 -2.470 -5.145 1.00 0.36 C ATOM 248 O GLY A 18 11.184 -1.668 -6.057 1.00 0.44 O ATOM 0 H GLY A 18 11.209 -4.335 -3.032 1.00 0.45 H new ATOM 0 HA2 GLY A 18 12.120 -2.119 -3.365 1.00 0.45 H new ATOM 0 HA3 GLY A 18 13.066 -2.733 -4.706 1.00 0.45 H new ATOM 252 N ARG A 19 9.828 -3.055 -4.949 1.00 0.25 N ATOM 253 CA ARG A 19 8.658 -2.683 -5.723 1.00 0.24 C ATOM 254 C ARG A 19 7.853 -1.658 -4.956 1.00 0.26 C ATOM 255 O ARG A 19 7.478 -1.888 -3.807 1.00 0.35 O ATOM 256 CB ARG A 19 7.784 -3.899 -6.046 1.00 0.34 C ATOM 257 CG ARG A 19 8.234 -4.676 -7.272 1.00 0.77 C ATOM 258 CD ARG A 19 9.586 -5.334 -7.065 1.00 1.40 C ATOM 259 NE ARG A 19 10.289 -5.546 -8.328 1.00 1.97 N ATOM 260 CZ ARG A 19 11.339 -6.349 -8.470 1.00 2.87 C ATOM 261 NH1 ARG A 19 11.717 -7.147 -7.479 1.00 3.42 N ATOM 262 NH2 ARG A 19 11.985 -6.374 -9.628 1.00 3.66 N ATOM 0 H ARG A 19 9.665 -3.790 -4.261 1.00 0.25 H new ATOM 0 HA ARG A 19 8.996 -2.259 -6.668 1.00 0.24 H new ATOM 0 HB2 ARG A 19 7.779 -4.569 -5.186 1.00 0.34 H new ATOM 0 HB3 ARG A 19 6.757 -3.566 -6.197 1.00 0.34 H new ATOM 0 HG2 ARG A 19 7.493 -5.439 -7.510 1.00 0.77 H new ATOM 0 HG3 ARG A 19 8.286 -4.004 -8.128 1.00 0.77 H new ATOM 0 HD2 ARG A 19 10.196 -4.712 -6.410 1.00 1.40 H new ATOM 0 HD3 ARG A 19 9.451 -6.290 -6.560 1.00 1.40 H new ATOM 0 HE ARG A 19 9.953 -5.047 -9.152 1.00 1.97 H new ATOM 0 HH11 ARG A 19 11.201 -7.148 -6.599 1.00 3.42 H new ATOM 0 HH12 ARG A 19 12.524 -7.760 -7.597 1.00 3.42 H new ATOM 0 HH21 ARG A 19 11.675 -5.781 -10.398 1.00 3.66 H new ATOM 0 HH22 ARG A 19 12.792 -6.986 -9.749 1.00 3.66 H new ATOM 276 N SER A 20 7.621 -0.511 -5.574 1.00 0.35 N ATOM 277 CA SER A 20 6.807 0.520 -4.961 1.00 0.41 C ATOM 278 C SER A 20 5.357 0.064 -4.911 1.00 0.41 C ATOM 279 O SER A 20 4.679 0.005 -5.936 1.00 0.54 O ATOM 280 CB SER A 20 6.920 1.834 -5.745 1.00 0.60 C ATOM 281 OG SER A 20 8.272 2.252 -5.860 1.00 1.04 O ATOM 0 H SER A 20 7.985 -0.273 -6.497 1.00 0.35 H new ATOM 0 HA SER A 20 7.165 0.694 -3.946 1.00 0.41 H new ATOM 0 HB2 SER A 20 6.491 1.705 -6.739 1.00 0.60 H new ATOM 0 HB3 SER A 20 6.339 2.609 -5.245 1.00 0.60 H new ATOM 0 HG SER A 20 8.313 3.091 -6.366 1.00 1.04 H new ATOM 287 N TYR A 21 4.894 -0.264 -3.719 1.00 0.35 N ATOM 288 CA TYR A 21 3.527 -0.686 -3.533 1.00 0.42 C ATOM 289 C TYR A 21 2.768 0.376 -2.767 1.00 0.39 C ATOM 290 O TYR A 21 3.339 1.397 -2.359 1.00 0.41 O ATOM 291 CB TYR A 21 3.452 -2.030 -2.791 1.00 0.49 C ATOM 292 CG TYR A 21 4.007 -2.007 -1.373 1.00 0.48 C ATOM 293 CD1 TYR A 21 3.309 -1.390 -0.342 1.00 0.80 C ATOM 294 CD2 TYR A 21 5.231 -2.598 -1.067 1.00 0.71 C ATOM 295 CE1 TYR A 21 3.811 -1.363 0.945 1.00 0.86 C ATOM 296 CE2 TYR A 21 5.734 -2.576 0.221 1.00 0.80 C ATOM 297 CZ TYR A 21 5.028 -1.974 1.218 1.00 0.66 C ATOM 298 OH TYR A 21 5.515 -1.929 2.504 1.00 0.82 O ATOM 0 H TYR A 21 5.451 -0.245 -2.865 1.00 0.35 H new ATOM 0 HA TYR A 21 3.073 -0.823 -4.515 1.00 0.42 H new ATOM 0 HB2 TYR A 21 2.411 -2.351 -2.754 1.00 0.49 H new ATOM 0 HB3 TYR A 21 3.996 -2.778 -3.367 1.00 0.49 H new ATOM 0 HD1 TYR A 21 2.358 -0.923 -0.550 1.00 0.80 H new ATOM 0 HD2 TYR A 21 5.797 -3.082 -1.849 1.00 0.71 H new ATOM 0 HE1 TYR A 21 3.261 -0.870 1.733 1.00 0.86 H new ATOM 0 HE2 TYR A 21 6.687 -3.036 0.436 1.00 0.80 H new ATOM 0 HH TYR A 21 6.374 -2.399 2.545 1.00 0.82 H new ATOM 308 N TYR A 22 1.491 0.131 -2.548 1.00 0.39 N ATOM 309 CA TYR A 22 0.684 1.046 -1.785 1.00 0.38 C ATOM 310 C TYR A 22 0.191 0.351 -0.521 1.00 0.35 C ATOM 311 O TYR A 22 -0.147 -0.835 -0.532 1.00 0.45 O ATOM 312 CB TYR A 22 -0.496 1.556 -2.612 1.00 0.48 C ATOM 313 CG TYR A 22 -0.140 1.952 -4.030 1.00 0.59 C ATOM 314 CD1 TYR A 22 0.352 3.223 -4.308 1.00 0.74 C ATOM 315 CD2 TYR A 22 -0.299 1.060 -5.083 1.00 0.72 C ATOM 316 CE1 TYR A 22 0.678 3.593 -5.597 1.00 0.88 C ATOM 317 CE2 TYR A 22 0.027 1.423 -6.379 1.00 0.86 C ATOM 318 CZ TYR A 22 0.513 2.665 -6.636 1.00 0.90 C ATOM 319 OH TYR A 22 0.841 3.063 -7.914 1.00 1.07 O ATOM 0 H TYR A 22 0.996 -0.693 -2.889 1.00 0.39 H new ATOM 0 HA TYR A 22 1.292 1.908 -1.510 1.00 0.38 H new ATOM 0 HB2 TYR A 22 -1.263 0.782 -2.645 1.00 0.48 H new ATOM 0 HB3 TYR A 22 -0.934 2.417 -2.106 1.00 0.48 H new ATOM 0 HD1 TYR A 22 0.481 3.931 -3.503 1.00 0.74 H new ATOM 0 HD2 TYR A 22 -0.682 0.069 -4.888 1.00 0.72 H new ATOM 0 HE1 TYR A 22 1.055 4.584 -5.803 1.00 0.88 H new ATOM 0 HE2 TYR A 22 -0.105 0.718 -7.186 1.00 0.86 H new ATOM 0 HH TYR A 22 0.680 2.325 -8.538 1.00 1.07 H new ATOM 329 N VAL A 23 0.183 1.077 0.573 1.00 0.34 N ATOM 330 CA VAL A 23 -0.248 0.518 1.841 1.00 0.38 C ATOM 331 C VAL A 23 -1.465 1.264 2.382 1.00 0.24 C ATOM 332 O VAL A 23 -1.504 2.497 2.391 1.00 0.24 O ATOM 333 CB VAL A 23 0.907 0.518 2.875 1.00 0.54 C ATOM 334 CG1 VAL A 23 1.602 1.867 2.924 1.00 0.58 C ATOM 335 CG2 VAL A 23 0.405 0.131 4.252 1.00 0.66 C ATOM 0 H VAL A 23 0.469 2.055 0.614 1.00 0.34 H new ATOM 0 HA VAL A 23 -0.538 -0.518 1.666 1.00 0.38 H new ATOM 0 HB VAL A 23 1.635 -0.227 2.553 1.00 0.54 H new ATOM 0 HG11 VAL A 23 2.407 1.835 3.658 1.00 0.58 H new ATOM 0 HG12 VAL A 23 2.015 2.099 1.942 1.00 0.58 H new ATOM 0 HG13 VAL A 23 0.883 2.636 3.207 1.00 0.58 H new ATOM 0 HG21 VAL A 23 1.236 0.139 4.958 1.00 0.66 H new ATOM 0 HG22 VAL A 23 -0.353 0.843 4.576 1.00 0.66 H new ATOM 0 HG23 VAL A 23 -0.029 -0.868 4.214 1.00 0.66 H new ATOM 345 N ASP A 24 -2.463 0.497 2.806 1.00 0.29 N ATOM 346 CA ASP A 24 -3.695 1.054 3.355 1.00 0.33 C ATOM 347 C ASP A 24 -3.522 1.397 4.829 1.00 0.37 C ATOM 348 O ASP A 24 -3.056 0.574 5.621 1.00 0.61 O ATOM 349 CB ASP A 24 -4.855 0.070 3.169 1.00 0.53 C ATOM 350 CG ASP A 24 -6.033 0.372 4.074 1.00 1.32 C ATOM 351 OD1 ASP A 24 -6.909 1.165 3.673 1.00 1.97 O ATOM 352 OD2 ASP A 24 -6.090 -0.185 5.185 1.00 1.68 O ATOM 0 H ASP A 24 -2.442 -0.522 2.780 1.00 0.29 H new ATOM 0 HA ASP A 24 -3.926 1.972 2.815 1.00 0.33 H new ATOM 0 HB2 ASP A 24 -5.185 0.096 2.130 1.00 0.53 H new ATOM 0 HB3 ASP A 24 -4.502 -0.942 3.366 1.00 0.53 H new ATOM 357 N HIS A 25 -3.879 2.626 5.183 1.00 0.44 N ATOM 358 CA HIS A 25 -3.732 3.110 6.555 1.00 0.54 C ATOM 359 C HIS A 25 -4.895 2.685 7.454 1.00 0.49 C ATOM 360 O HIS A 25 -4.826 2.842 8.674 1.00 0.60 O ATOM 361 CB HIS A 25 -3.611 4.636 6.585 1.00 0.74 C ATOM 362 CG HIS A 25 -2.327 5.182 6.048 1.00 0.82 C ATOM 363 ND1 HIS A 25 -1.178 5.288 6.801 1.00 1.00 N ATOM 364 CD2 HIS A 25 -2.022 5.685 4.833 1.00 0.84 C ATOM 365 CE1 HIS A 25 -0.227 5.839 6.069 1.00 1.09 C ATOM 366 NE2 HIS A 25 -0.711 6.090 4.866 1.00 0.98 N ATOM 0 H HIS A 25 -4.274 3.310 4.538 1.00 0.44 H new ATOM 0 HA HIS A 25 -2.819 2.657 6.942 1.00 0.54 H new ATOM 0 HB2 HIS A 25 -4.436 5.061 6.013 1.00 0.74 H new ATOM 0 HB3 HIS A 25 -3.729 4.974 7.615 1.00 0.74 H new ATOM 0 HD1 HIS A 25 -1.078 4.988 7.771 1.00 1.00 H new ATOM 0 HD2 HIS A 25 -2.690 5.756 3.987 1.00 0.84 H new ATOM 0 HE1 HIS A 25 0.780 6.049 6.399 1.00 1.09 H new ATOM 375 N ASN A 26 -5.957 2.145 6.863 1.00 0.57 N ATOM 376 CA ASN A 26 -7.183 1.875 7.614 1.00 0.71 C ATOM 377 C ASN A 26 -7.077 0.575 8.402 1.00 0.66 C ATOM 378 O ASN A 26 -7.294 0.557 9.612 1.00 0.71 O ATOM 379 CB ASN A 26 -8.399 1.822 6.681 1.00 1.01 C ATOM 380 CG ASN A 26 -8.630 3.128 5.943 1.00 1.35 C ATOM 381 OD1 ASN A 26 -9.264 4.045 6.463 1.00 2.08 O ATOM 382 ND2 ASN A 26 -8.150 3.213 4.716 1.00 1.29 N ATOM 0 H ASN A 26 -5.996 1.887 5.877 1.00 0.57 H new ATOM 0 HA ASN A 26 -7.317 2.695 8.319 1.00 0.71 H new ATOM 0 HB2 ASN A 26 -8.261 1.020 5.956 1.00 1.01 H new ATOM 0 HB3 ASN A 26 -9.287 1.576 7.263 1.00 1.01 H new ATOM 0 HD21 ASN A 26 -8.300 4.059 4.167 1.00 1.29 H new ATOM 0 HD22 ASN A 26 -7.629 2.432 4.317 1.00 1.29 H new ATOM 389 N SER A 27 -6.743 -0.510 7.725 1.00 0.74 N ATOM 390 CA SER A 27 -6.585 -1.797 8.387 1.00 0.83 C ATOM 391 C SER A 27 -5.108 -2.166 8.475 1.00 0.73 C ATOM 392 O SER A 27 -4.736 -3.187 9.057 1.00 0.92 O ATOM 393 CB SER A 27 -7.375 -2.863 7.637 1.00 1.09 C ATOM 394 OG SER A 27 -8.740 -2.491 7.534 1.00 1.53 O ATOM 0 H SER A 27 -6.576 -0.528 6.719 1.00 0.74 H new ATOM 0 HA SER A 27 -6.975 -1.731 9.403 1.00 0.83 H new ATOM 0 HB2 SER A 27 -6.954 -3.002 6.641 1.00 1.09 H new ATOM 0 HB3 SER A 27 -7.291 -3.818 8.155 1.00 1.09 H new ATOM 0 HG SER A 27 -9.233 -3.185 7.048 1.00 1.53 H new ATOM 400 N LYS A 28 -4.283 -1.312 7.875 1.00 0.58 N ATOM 401 CA LYS A 28 -2.827 -1.413 7.959 1.00 0.67 C ATOM 402 C LYS A 28 -2.343 -2.655 7.228 1.00 0.71 C ATOM 403 O LYS A 28 -2.047 -3.687 7.843 1.00 1.02 O ATOM 404 CB LYS A 28 -2.351 -1.428 9.418 1.00 0.87 C ATOM 405 CG LYS A 28 -2.839 -0.242 10.239 1.00 0.96 C ATOM 406 CD LYS A 28 -2.123 1.052 9.874 1.00 1.52 C ATOM 407 CE LYS A 28 -0.687 1.066 10.386 1.00 2.26 C ATOM 408 NZ LYS A 28 -0.094 2.430 10.347 1.00 2.89 N ATOM 0 H LYS A 28 -4.607 -0.525 7.313 1.00 0.58 H new ATOM 0 HA LYS A 28 -2.400 -0.532 7.480 1.00 0.67 H new ATOM 0 HB2 LYS A 28 -2.691 -2.349 9.891 1.00 0.87 H new ATOM 0 HB3 LYS A 28 -1.261 -1.445 9.434 1.00 0.87 H new ATOM 0 HG2 LYS A 28 -3.911 -0.116 10.088 1.00 0.96 H new ATOM 0 HG3 LYS A 28 -2.689 -0.451 11.298 1.00 0.96 H new ATOM 0 HD2 LYS A 28 -2.124 1.176 8.791 1.00 1.52 H new ATOM 0 HD3 LYS A 28 -2.667 1.899 10.292 1.00 1.52 H new ATOM 0 HE2 LYS A 28 -0.663 0.690 11.409 1.00 2.26 H new ATOM 0 HE3 LYS A 28 -0.081 0.390 9.783 1.00 2.26 H new ATOM 0 HZ1 LYS A 28 0.882 2.394 10.703 1.00 2.89 H new ATOM 0 HZ2 LYS A 28 -0.093 2.780 9.368 1.00 2.89 H new ATOM 0 HZ3 LYS A 28 -0.657 3.070 10.943 1.00 2.89 H new ATOM 422 N THR A 29 -2.287 -2.561 5.912 1.00 0.62 N ATOM 423 CA THR A 29 -1.959 -3.701 5.085 1.00 0.75 C ATOM 424 C THR A 29 -1.156 -3.293 3.860 1.00 0.68 C ATOM 425 O THR A 29 -1.326 -2.199 3.327 1.00 0.83 O ATOM 426 CB THR A 29 -3.237 -4.430 4.628 1.00 0.92 C ATOM 427 OG1 THR A 29 -2.903 -5.567 3.826 1.00 1.41 O ATOM 428 CG2 THR A 29 -4.135 -3.497 3.831 1.00 1.77 C ATOM 0 H THR A 29 -2.466 -1.701 5.394 1.00 0.62 H new ATOM 0 HA THR A 29 -1.352 -4.371 5.694 1.00 0.75 H new ATOM 0 HB THR A 29 -3.771 -4.760 5.519 1.00 0.92 H new ATOM 0 HG1 THR A 29 -3.724 -6.021 3.544 1.00 1.41 H new ATOM 0 HG21 THR A 29 -5.031 -4.033 3.519 1.00 1.77 H new ATOM 0 HG22 THR A 29 -4.419 -2.647 4.451 1.00 1.77 H new ATOM 0 HG23 THR A 29 -3.600 -3.141 2.951 1.00 1.77 H new ATOM 436 N THR A 30 -0.301 -4.195 3.418 1.00 0.63 N ATOM 437 CA THR A 30 0.492 -3.984 2.230 1.00 0.64 C ATOM 438 C THR A 30 -0.211 -4.617 1.018 1.00 0.68 C ATOM 439 O THR A 30 -0.660 -5.764 1.086 1.00 0.96 O ATOM 440 CB THR A 30 1.904 -4.582 2.427 1.00 0.89 C ATOM 441 OG1 THR A 30 2.740 -4.282 1.314 1.00 1.55 O ATOM 442 CG2 THR A 30 1.848 -6.090 2.634 1.00 1.38 C ATOM 0 H THR A 30 -0.139 -5.093 3.874 1.00 0.63 H new ATOM 0 HA THR A 30 0.597 -2.915 2.047 1.00 0.64 H new ATOM 0 HB THR A 30 2.325 -4.127 3.324 1.00 0.89 H new ATOM 0 HG1 THR A 30 3.066 -3.361 1.389 1.00 1.55 H new ATOM 0 HG21 THR A 30 2.858 -6.476 2.769 1.00 1.38 H new ATOM 0 HG22 THR A 30 1.252 -6.314 3.519 1.00 1.38 H new ATOM 0 HG23 THR A 30 1.393 -6.560 1.762 1.00 1.38 H new ATOM 450 N THR A 31 -0.355 -3.871 -0.071 1.00 0.56 N ATOM 451 CA THR A 31 -1.014 -4.407 -1.254 1.00 0.70 C ATOM 452 C THR A 31 -0.514 -3.722 -2.521 1.00 0.52 C ATOM 453 O THR A 31 -0.358 -2.502 -2.564 1.00 0.73 O ATOM 454 CB THR A 31 -2.557 -4.270 -1.138 1.00 1.13 C ATOM 455 OG1 THR A 31 -3.203 -4.660 -2.354 1.00 1.79 O ATOM 456 CG2 THR A 31 -2.964 -2.846 -0.783 1.00 1.44 C ATOM 0 H THR A 31 -0.030 -2.908 -0.159 1.00 0.56 H new ATOM 0 HA THR A 31 -0.765 -5.466 -1.319 1.00 0.70 H new ATOM 0 HB THR A 31 -2.876 -4.936 -0.336 1.00 1.13 H new ATOM 0 HG1 THR A 31 -4.173 -4.566 -2.254 1.00 1.79 H new ATOM 0 HG21 THR A 31 -4.050 -2.785 -0.710 1.00 1.44 H new ATOM 0 HG22 THR A 31 -2.520 -2.568 0.173 1.00 1.44 H new ATOM 0 HG23 THR A 31 -2.614 -2.164 -1.558 1.00 1.44 H new ATOM 464 N TRP A 32 -0.233 -4.499 -3.554 1.00 0.51 N ATOM 465 CA TRP A 32 0.092 -3.899 -4.827 1.00 0.51 C ATOM 466 C TRP A 32 -1.096 -4.082 -5.751 1.00 1.01 C ATOM 467 O TRP A 32 -1.223 -5.093 -6.442 1.00 1.61 O ATOM 468 CB TRP A 32 1.339 -4.548 -5.439 1.00 0.75 C ATOM 469 CG TRP A 32 2.163 -3.628 -6.305 1.00 1.63 C ATOM 470 CD1 TRP A 32 3.508 -3.427 -6.209 1.00 2.54 C ATOM 471 CD2 TRP A 32 1.712 -2.786 -7.380 1.00 2.20 C ATOM 472 NE1 TRP A 32 3.922 -2.524 -7.156 1.00 3.61 N ATOM 473 CE2 TRP A 32 2.840 -2.112 -7.885 1.00 3.42 C ATOM 474 CE3 TRP A 32 0.468 -2.534 -7.968 1.00 1.94 C ATOM 475 CZ2 TRP A 32 2.760 -1.207 -8.942 1.00 4.29 C ATOM 476 CZ3 TRP A 32 0.388 -1.637 -9.012 1.00 2.79 C ATOM 477 CH2 TRP A 32 1.527 -0.981 -9.491 1.00 3.93 C ATOM 0 H TRP A 32 -0.224 -5.519 -3.535 1.00 0.51 H new ATOM 0 HA TRP A 32 0.308 -2.840 -4.687 1.00 0.51 H new ATOM 0 HB2 TRP A 32 1.968 -4.928 -4.634 1.00 0.75 H new ATOM 0 HB3 TRP A 32 1.031 -5.407 -6.035 1.00 0.75 H new ATOM 0 HD1 TRP A 32 4.155 -3.909 -5.491 1.00 2.54 H new ATOM 0 HE1 TRP A 32 4.883 -2.210 -7.294 1.00 3.61 H new ATOM 0 HE3 TRP A 32 -0.418 -3.036 -7.609 1.00 1.94 H new ATOM 0 HZ2 TRP A 32 3.639 -0.702 -9.314 1.00 4.29 H new ATOM 0 HZ3 TRP A 32 -0.571 -1.437 -9.468 1.00 2.79 H new ATOM 0 HH2 TRP A 32 1.431 -0.283 -10.310 1.00 3.93 H new ATOM 488 N SER A 33 -1.976 -3.104 -5.736 1.00 1.63 N ATOM 489 CA SER A 33 -3.099 -3.062 -6.636 1.00 2.24 C ATOM 490 C SER A 33 -3.274 -1.645 -7.148 1.00 1.53 C ATOM 491 O SER A 33 -2.966 -0.686 -6.435 1.00 1.63 O ATOM 492 CB SER A 33 -4.369 -3.534 -5.926 1.00 3.57 C ATOM 493 OG SER A 33 -4.229 -4.866 -5.456 1.00 4.34 O ATOM 0 H SER A 33 -1.929 -2.313 -5.094 1.00 1.63 H new ATOM 0 HA SER A 33 -2.914 -3.730 -7.477 1.00 2.24 H new ATOM 0 HB2 SER A 33 -4.589 -2.871 -5.089 1.00 3.57 H new ATOM 0 HB3 SER A 33 -5.215 -3.474 -6.610 1.00 3.57 H new ATOM 0 HG SER A 33 -3.905 -4.854 -4.531 1.00 4.34 H new ATOM 499 N LYS A 34 -3.746 -1.490 -8.364 1.00 1.77 N ATOM 500 CA LYS A 34 -4.124 -0.178 -8.836 1.00 1.47 C ATOM 501 C LYS A 34 -5.616 0.018 -8.634 1.00 1.59 C ATOM 502 O LYS A 34 -6.424 -0.769 -9.132 1.00 2.57 O ATOM 503 CB LYS A 34 -3.762 0.021 -10.303 1.00 2.63 C ATOM 504 CG LYS A 34 -2.268 0.126 -10.569 1.00 3.48 C ATOM 505 CD LYS A 34 -1.598 1.203 -9.718 1.00 3.93 C ATOM 506 CE LYS A 34 -2.314 2.547 -9.793 1.00 4.11 C ATOM 507 NZ LYS A 34 -2.526 3.002 -11.195 1.00 5.34 N ATOM 0 H LYS A 34 -3.876 -2.246 -9.037 1.00 1.77 H new ATOM 0 HA LYS A 34 -3.571 0.564 -8.261 1.00 1.47 H new ATOM 0 HB2 LYS A 34 -4.165 -0.811 -10.881 1.00 2.63 H new ATOM 0 HB3 LYS A 34 -4.249 0.926 -10.666 1.00 2.63 H new ATOM 0 HG2 LYS A 34 -1.798 -0.837 -10.368 1.00 3.48 H new ATOM 0 HG3 LYS A 34 -2.104 0.347 -11.624 1.00 3.48 H new ATOM 0 HD2 LYS A 34 -1.566 0.871 -8.680 1.00 3.93 H new ATOM 0 HD3 LYS A 34 -0.566 1.328 -10.045 1.00 3.93 H new ATOM 0 HE2 LYS A 34 -3.278 2.470 -9.290 1.00 4.11 H new ATOM 0 HE3 LYS A 34 -1.732 3.296 -9.255 1.00 4.11 H new ATOM 0 HZ1 LYS A 34 -2.374 4.029 -11.253 1.00 5.34 H new ATOM 0 HZ2 LYS A 34 -1.854 2.516 -11.823 1.00 5.34 H new ATOM 0 HZ3 LYS A 34 -3.498 2.779 -11.489 1.00 5.34 H new ATOM 521 N PRO A 35 -5.997 1.047 -7.869 1.00 1.21 N ATOM 522 CA PRO A 35 -7.403 1.358 -7.606 1.00 1.89 C ATOM 523 C PRO A 35 -8.185 1.533 -8.902 1.00 2.45 C ATOM 524 O PRO A 35 -7.795 2.313 -9.775 1.00 2.49 O ATOM 525 CB PRO A 35 -7.335 2.671 -6.820 1.00 1.88 C ATOM 526 CG PRO A 35 -5.978 2.673 -6.206 1.00 1.58 C ATOM 527 CD PRO A 35 -5.085 1.992 -7.203 1.00 1.33 C ATOM 0 HA PRO A 35 -7.917 0.564 -7.065 1.00 1.89 H new ATOM 0 HB2 PRO A 35 -7.475 3.532 -7.474 1.00 1.88 H new ATOM 0 HB3 PRO A 35 -8.114 2.718 -6.059 1.00 1.88 H new ATOM 0 HG2 PRO A 35 -5.639 3.690 -6.006 1.00 1.58 H new ATOM 0 HG3 PRO A 35 -5.978 2.144 -5.253 1.00 1.58 H new ATOM 0 HD2 PRO A 35 -4.652 2.701 -7.909 1.00 1.33 H new ATOM 0 HD3 PRO A 35 -4.255 1.479 -6.718 1.00 1.33 H new