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 26 ASN : amide:sc= -1.99! C(o=-2!,f=-13!) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= -0.134 (180deg=-0.447) USER MOD Single : A 14 GLN : amide:sc= 0.606 K(o=0.61,f=-0.0023) 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= 0 X(o=0,f=-0.038) USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= 1.22 (180deg=0.829) USER MOD Single : A 29 THR OG1 : rot 97:sc= -0.995! USER MOD Single : A 30 THR OG1 : rot 26:sc= 0.0355 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.043 USER MOD Single : A 33 SER OG : rot 117:sc= 1.21 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 5 -2.629 10.502 -8.461 1.00 1.59 N ATOM 44 CA GLY A 5 -3.994 10.441 -7.970 1.00 1.14 C ATOM 45 C GLY A 5 -4.191 9.324 -6.971 1.00 0.91 C ATOM 46 O GLY A 5 -4.871 8.338 -7.251 1.00 1.01 O ATOM 0 HA2 GLY A 5 -4.254 11.392 -7.505 1.00 1.14 H new ATOM 0 HA3 GLY A 5 -4.675 10.300 -8.810 1.00 1.14 H new ATOM 50 N LEU A 6 -3.577 9.474 -5.813 1.00 0.81 N ATOM 51 CA LEU A 6 -3.692 8.479 -4.757 1.00 0.66 C ATOM 52 C LEU A 6 -4.995 8.653 -3.989 1.00 0.62 C ATOM 53 O LEU A 6 -5.351 9.770 -3.603 1.00 0.75 O ATOM 54 CB LEU A 6 -2.504 8.575 -3.789 1.00 0.80 C ATOM 55 CG LEU A 6 -1.123 8.347 -4.407 1.00 0.66 C ATOM 56 CD1 LEU A 6 -0.051 8.437 -3.335 1.00 1.53 C ATOM 57 CD2 LEU A 6 -1.064 6.998 -5.103 1.00 1.45 C ATOM 0 H LEU A 6 -2.992 10.275 -5.577 1.00 0.81 H new ATOM 0 HA LEU A 6 -3.688 7.495 -5.225 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -2.516 9.562 -3.326 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -2.649 7.846 -2.991 1.00 0.80 H new ATOM 0 HG LEU A 6 -0.943 9.123 -5.151 1.00 0.66 H new ATOM 0 HD11 LEU A 6 0.928 8.273 -3.785 1.00 1.53 H new ATOM 0 HD12 LEU A 6 -0.078 9.425 -2.875 1.00 1.53 H new ATOM 0 HD13 LEU A 6 -0.232 7.678 -2.574 1.00 1.53 H new ATOM 0 HD21 LEU A 6 -0.074 6.855 -5.536 1.00 1.45 H new ATOM 0 HD22 LEU A 6 -1.262 6.207 -4.380 1.00 1.45 H new ATOM 0 HD23 LEU A 6 -1.814 6.963 -5.893 1.00 1.45 H new ATOM 69 N PRO A 7 -5.729 7.549 -3.772 1.00 0.52 N ATOM 70 CA PRO A 7 -6.950 7.558 -2.965 1.00 0.58 C ATOM 71 C PRO A 7 -6.649 7.861 -1.493 1.00 0.57 C ATOM 72 O PRO A 7 -5.494 7.773 -1.058 1.00 0.45 O ATOM 73 CB PRO A 7 -7.509 6.130 -3.126 1.00 0.60 C ATOM 74 CG PRO A 7 -6.781 5.545 -4.287 1.00 0.58 C ATOM 75 CD PRO A 7 -5.436 6.209 -4.297 1.00 0.52 C ATOM 0 HA PRO A 7 -7.651 8.329 -3.285 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -7.346 5.541 -2.224 1.00 0.60 H new ATOM 0 HB3 PRO A 7 -8.584 6.147 -3.305 1.00 0.60 H new ATOM 0 HG2 PRO A 7 -6.684 4.464 -4.184 1.00 0.58 H new ATOM 0 HG3 PRO A 7 -7.316 5.730 -5.218 1.00 0.58 H new ATOM 0 HD2 PRO A 7 -4.718 5.678 -3.672 1.00 0.52 H new ATOM 0 HD3 PRO A 7 -5.014 6.252 -5.301 1.00 0.52 H new ATOM 83 N PRO A 8 -7.681 8.237 -0.713 1.00 0.76 N ATOM 84 CA PRO A 8 -7.525 8.569 0.710 1.00 0.80 C ATOM 85 C PRO A 8 -6.879 7.445 1.520 1.00 0.63 C ATOM 86 O PRO A 8 -7.453 6.367 1.688 1.00 0.73 O ATOM 87 CB PRO A 8 -8.964 8.811 1.183 1.00 1.09 C ATOM 88 CG PRO A 8 -9.720 9.162 -0.048 1.00 1.18 C ATOM 89 CD PRO A 8 -9.076 8.386 -1.163 1.00 0.99 C ATOM 0 HA PRO A 8 -6.863 9.424 0.848 1.00 0.80 H new ATOM 0 HB2 PRO A 8 -9.377 7.922 1.660 1.00 1.09 H new ATOM 0 HB3 PRO A 8 -9.008 9.616 1.916 1.00 1.09 H new ATOM 0 HG2 PRO A 8 -10.773 8.900 0.053 1.00 1.18 H new ATOM 0 HG3 PRO A 8 -9.675 10.234 -0.242 1.00 1.18 H new ATOM 0 HD2 PRO A 8 -9.557 7.419 -1.309 1.00 0.99 H new ATOM 0 HD3 PRO A 8 -9.138 8.919 -2.112 1.00 0.99 H new ATOM 97 N GLY A 9 -5.671 7.704 2.001 1.00 0.47 N ATOM 98 CA GLY A 9 -4.991 6.761 2.864 1.00 0.43 C ATOM 99 C GLY A 9 -3.917 5.962 2.150 1.00 0.36 C ATOM 100 O GLY A 9 -3.254 5.129 2.771 1.00 0.49 O ATOM 0 H GLY A 9 -5.147 8.557 1.807 1.00 0.47 H new ATOM 0 HA2 GLY A 9 -4.540 7.301 3.696 1.00 0.43 H new ATOM 0 HA3 GLY A 9 -5.723 6.074 3.289 1.00 0.43 H new ATOM 104 N TRP A 10 -3.735 6.210 0.858 1.00 0.29 N ATOM 105 CA TRP A 10 -2.762 5.461 0.070 1.00 0.27 C ATOM 106 C TRP A 10 -1.451 6.222 -0.057 1.00 0.28 C ATOM 107 O TRP A 10 -1.418 7.342 -0.562 1.00 0.41 O ATOM 108 CB TRP A 10 -3.320 5.161 -1.321 1.00 0.28 C ATOM 109 CG TRP A 10 -4.497 4.240 -1.308 1.00 0.36 C ATOM 110 CD1 TRP A 10 -5.713 4.477 -0.739 1.00 0.51 C ATOM 111 CD2 TRP A 10 -4.582 2.941 -1.908 1.00 0.52 C ATOM 112 NE1 TRP A 10 -6.548 3.407 -0.941 1.00 0.56 N ATOM 113 CE2 TRP A 10 -5.874 2.450 -1.652 1.00 0.55 C ATOM 114 CE3 TRP A 10 -3.690 2.147 -2.635 1.00 0.79 C ATOM 115 CZ2 TRP A 10 -6.295 1.199 -2.096 1.00 0.73 C ATOM 116 CZ3 TRP A 10 -4.111 0.906 -3.074 1.00 1.02 C ATOM 117 CH2 TRP A 10 -5.399 0.444 -2.803 1.00 0.96 C ATOM 0 H TRP A 10 -4.246 6.921 0.335 1.00 0.29 H new ATOM 0 HA TRP A 10 -2.567 4.523 0.590 1.00 0.27 H new ATOM 0 HB2 TRP A 10 -3.608 6.098 -1.798 1.00 0.28 H new ATOM 0 HB3 TRP A 10 -2.532 4.721 -1.932 1.00 0.28 H new ATOM 0 HD1 TRP A 10 -5.981 5.377 -0.206 1.00 0.51 H new ATOM 0 HE1 TRP A 10 -7.512 3.336 -0.615 1.00 0.56 H new ATOM 0 HE3 TRP A 10 -2.691 2.497 -2.849 1.00 0.79 H new ATOM 0 HZ2 TRP A 10 -7.292 0.838 -1.890 1.00 0.73 H new ATOM 0 HZ3 TRP A 10 -3.431 0.283 -3.636 1.00 1.02 H new ATOM 0 HH2 TRP A 10 -5.696 -0.531 -3.159 1.00 0.96 H new ATOM 128 N GLU A 11 -0.382 5.607 0.422 1.00 0.28 N ATOM 129 CA GLU A 11 0.962 6.159 0.286 1.00 0.36 C ATOM 130 C GLU A 11 1.797 5.253 -0.620 1.00 0.32 C ATOM 131 O GLU A 11 1.670 4.030 -0.557 1.00 0.33 O ATOM 132 CB GLU A 11 1.604 6.272 1.674 1.00 0.55 C ATOM 133 CG GLU A 11 3.076 6.673 1.677 1.00 1.23 C ATOM 134 CD GLU A 11 3.303 8.138 1.375 1.00 1.31 C ATOM 135 OE1 GLU A 11 3.131 8.969 2.290 1.00 1.91 O ATOM 136 OE2 GLU A 11 3.691 8.459 0.235 1.00 1.29 O ATOM 0 H GLU A 11 -0.418 4.715 0.915 1.00 0.28 H new ATOM 0 HA GLU A 11 0.914 7.151 -0.163 1.00 0.36 H new ATOM 0 HB2 GLU A 11 1.044 7.002 2.258 1.00 0.55 H new ATOM 0 HB3 GLU A 11 1.504 5.313 2.182 1.00 0.55 H new ATOM 0 HG2 GLU A 11 3.506 6.440 2.651 1.00 1.23 H new ATOM 0 HG3 GLU A 11 3.610 6.072 0.941 1.00 1.23 H new ATOM 143 N GLU A 12 2.635 5.840 -1.463 1.00 0.44 N ATOM 144 CA GLU A 12 3.489 5.048 -2.345 1.00 0.49 C ATOM 145 C GLU A 12 4.884 4.920 -1.753 1.00 0.44 C ATOM 146 O GLU A 12 5.564 5.920 -1.512 1.00 0.59 O ATOM 147 CB GLU A 12 3.583 5.659 -3.745 1.00 0.81 C ATOM 148 CG GLU A 12 4.358 4.780 -4.726 1.00 1.06 C ATOM 149 CD GLU A 12 4.652 5.465 -6.045 1.00 1.60 C ATOM 150 OE1 GLU A 12 5.641 6.228 -6.124 1.00 2.00 O ATOM 151 OE2 GLU A 12 3.889 5.257 -7.011 1.00 2.15 O ATOM 0 H GLU A 12 2.744 6.850 -1.557 1.00 0.44 H new ATOM 0 HA GLU A 12 3.035 4.061 -2.435 1.00 0.49 H new ATOM 0 HB2 GLU A 12 2.578 5.827 -4.131 1.00 0.81 H new ATOM 0 HB3 GLU A 12 4.066 6.634 -3.679 1.00 0.81 H new ATOM 0 HG2 GLU A 12 5.298 4.476 -4.265 1.00 1.06 H new ATOM 0 HG3 GLU A 12 3.788 3.871 -4.916 1.00 1.06 H new ATOM 158 N LYS A 13 5.308 3.690 -1.508 1.00 0.40 N ATOM 159 CA LYS A 13 6.639 3.440 -0.973 1.00 0.47 C ATOM 160 C LYS A 13 7.266 2.239 -1.664 1.00 0.43 C ATOM 161 O LYS A 13 6.768 1.783 -2.684 1.00 0.60 O ATOM 162 CB LYS A 13 6.598 3.242 0.544 1.00 0.61 C ATOM 163 CG LYS A 13 6.297 4.520 1.305 1.00 0.95 C ATOM 164 CD LYS A 13 6.495 4.349 2.794 1.00 1.45 C ATOM 165 CE LYS A 13 6.275 5.656 3.537 1.00 2.24 C ATOM 166 NZ LYS A 13 7.128 6.757 3.008 1.00 3.20 N ATOM 0 H LYS A 13 4.752 2.850 -1.670 1.00 0.40 H new ATOM 0 HA LYS A 13 7.258 4.315 -1.171 1.00 0.47 H new ATOM 0 HB2 LYS A 13 5.842 2.496 0.786 1.00 0.61 H new ATOM 0 HB3 LYS A 13 7.556 2.845 0.878 1.00 0.61 H new ATOM 0 HG2 LYS A 13 6.943 5.319 0.942 1.00 0.95 H new ATOM 0 HG3 LYS A 13 5.270 4.826 1.108 1.00 0.95 H new ATOM 0 HD2 LYS A 13 5.804 3.594 3.170 1.00 1.45 H new ATOM 0 HD3 LYS A 13 7.503 3.983 2.989 1.00 1.45 H new ATOM 0 HE2 LYS A 13 5.226 5.943 3.460 1.00 2.24 H new ATOM 0 HE3 LYS A 13 6.489 5.510 4.596 1.00 2.24 H new ATOM 0 HZ1 LYS A 13 7.167 7.530 3.702 1.00 3.20 H new ATOM 0 HZ2 LYS A 13 8.089 6.399 2.835 1.00 3.20 H new ATOM 0 HZ3 LYS A 13 6.725 7.111 2.117 1.00 3.20 H new ATOM 180 N GLN A 14 8.354 1.724 -1.118 1.00 0.39 N ATOM 181 CA GLN A 14 9.085 0.650 -1.769 1.00 0.37 C ATOM 182 C GLN A 14 9.481 -0.420 -0.765 1.00 0.33 C ATOM 183 O GLN A 14 9.728 -0.111 0.403 1.00 0.31 O ATOM 184 CB GLN A 14 10.321 1.222 -2.478 1.00 0.44 C ATOM 185 CG GLN A 14 11.122 2.196 -1.621 1.00 0.62 C ATOM 186 CD GLN A 14 12.387 1.595 -1.036 1.00 0.92 C ATOM 187 OE1 GLN A 14 13.458 1.673 -1.639 1.00 1.59 O ATOM 188 NE2 GLN A 14 12.277 0.993 0.135 1.00 1.33 N ATOM 0 H GLN A 14 8.750 2.030 -0.229 1.00 0.39 H new ATOM 0 HA GLN A 14 8.439 0.182 -2.512 1.00 0.37 H new ATOM 0 HB2 GLN A 14 10.969 0.399 -2.780 1.00 0.44 H new ATOM 0 HB3 GLN A 14 10.004 1.729 -3.389 1.00 0.44 H new ATOM 0 HG2 GLN A 14 11.388 3.064 -2.225 1.00 0.62 H new ATOM 0 HG3 GLN A 14 10.491 2.555 -0.808 1.00 0.62 H new ATOM 0 HE21 GLN A 14 11.372 0.949 0.603 1.00 1.33 H new ATOM 0 HE22 GLN A 14 13.097 0.572 0.571 1.00 1.33 H new ATOM 197 N ASP A 15 9.491 -1.678 -1.203 1.00 0.39 N ATOM 198 CA ASP A 15 9.961 -2.766 -0.350 1.00 0.44 C ATOM 199 C ASP A 15 11.492 -2.820 -0.414 1.00 0.48 C ATOM 200 O ASP A 15 12.114 -1.966 -1.048 1.00 0.52 O ATOM 201 CB ASP A 15 9.339 -4.120 -0.739 1.00 0.50 C ATOM 202 CG ASP A 15 9.750 -4.615 -2.105 1.00 0.79 C ATOM 203 OD1 ASP A 15 10.908 -5.042 -2.263 1.00 1.25 O ATOM 204 OD2 ASP A 15 8.926 -4.560 -3.033 1.00 1.03 O ATOM 0 H ASP A 15 9.183 -1.966 -2.132 1.00 0.39 H new ATOM 0 HA ASP A 15 9.643 -2.569 0.674 1.00 0.44 H new ATOM 0 HB2 ASP A 15 9.620 -4.865 0.006 1.00 0.50 H new ATOM 0 HB3 ASP A 15 8.253 -4.032 -0.707 1.00 0.50 H new ATOM 209 N ASP A 16 12.096 -3.824 0.208 1.00 0.57 N ATOM 210 CA ASP A 16 13.556 -3.881 0.335 1.00 0.65 C ATOM 211 C ASP A 16 14.245 -4.066 -1.024 1.00 0.66 C ATOM 212 O ASP A 16 15.407 -3.696 -1.201 1.00 0.82 O ATOM 213 CB ASP A 16 13.955 -5.014 1.280 1.00 0.85 C ATOM 214 CG ASP A 16 15.418 -4.947 1.681 1.00 1.37 C ATOM 215 OD1 ASP A 16 15.781 -4.095 2.522 1.00 1.36 O ATOM 216 OD2 ASP A 16 16.219 -5.739 1.138 1.00 2.16 O ATOM 0 H ASP A 16 11.604 -4.610 0.633 1.00 0.57 H new ATOM 0 HA ASP A 16 13.887 -2.927 0.745 1.00 0.65 H new ATOM 0 HB2 ASP A 16 13.334 -4.973 2.175 1.00 0.85 H new ATOM 0 HB3 ASP A 16 13.757 -5.972 0.798 1.00 0.85 H new ATOM 221 N ARG A 17 13.512 -4.614 -1.991 1.00 0.60 N ATOM 222 CA ARG A 17 14.050 -4.845 -3.331 1.00 0.65 C ATOM 223 C ARG A 17 14.032 -3.552 -4.136 1.00 0.59 C ATOM 224 O ARG A 17 14.708 -3.435 -5.155 1.00 0.82 O ATOM 225 CB ARG A 17 13.231 -5.906 -4.062 1.00 0.70 C ATOM 226 CG ARG A 17 13.150 -7.231 -3.324 1.00 0.82 C ATOM 227 CD ARG A 17 11.995 -8.071 -3.834 1.00 1.42 C ATOM 228 NE ARG A 17 10.732 -7.339 -3.738 1.00 2.09 N ATOM 229 CZ ARG A 17 9.567 -7.776 -4.213 1.00 2.94 C ATOM 230 NH1 ARG A 17 9.477 -8.972 -4.782 1.00 3.29 N ATOM 231 NH2 ARG A 17 8.486 -7.012 -4.118 1.00 3.86 N ATOM 0 H ARG A 17 12.542 -4.907 -1.872 1.00 0.60 H new ATOM 0 HA ARG A 17 15.077 -5.195 -3.229 1.00 0.65 H new ATOM 0 HB2 ARG A 17 12.222 -5.527 -4.222 1.00 0.70 H new ATOM 0 HB3 ARG A 17 13.667 -6.075 -5.046 1.00 0.70 H new ATOM 0 HG2 ARG A 17 14.084 -7.778 -3.449 1.00 0.82 H new ATOM 0 HG3 ARG A 17 13.028 -7.049 -2.256 1.00 0.82 H new ATOM 0 HD2 ARG A 17 12.177 -8.355 -4.871 1.00 1.42 H new ATOM 0 HD3 ARG A 17 11.929 -8.994 -3.258 1.00 1.42 H new ATOM 0 HE ARG A 17 10.745 -6.430 -3.275 1.00 2.09 H new ATOM 0 HH11 ARG A 17 10.304 -9.564 -4.858 1.00 3.29 H new ATOM 0 HH12 ARG A 17 8.581 -9.299 -5.143 1.00 3.29 H new ATOM 0 HH21 ARG A 17 8.548 -6.092 -3.682 1.00 3.86 H new ATOM 0 HH22 ARG A 17 7.593 -7.345 -4.481 1.00 3.86 H new ATOM 245 N GLY A 18 13.257 -2.580 -3.665 1.00 0.45 N ATOM 246 CA GLY A 18 13.142 -1.315 -4.359 1.00 0.45 C ATOM 247 C GLY A 18 11.963 -1.289 -5.313 1.00 0.36 C ATOM 248 O GLY A 18 11.992 -0.607 -6.336 1.00 0.44 O ATOM 0 H GLY A 18 12.705 -2.649 -2.810 1.00 0.45 H new ATOM 0 HA2 GLY A 18 13.035 -0.511 -3.630 1.00 0.45 H new ATOM 0 HA3 GLY A 18 14.060 -1.122 -4.914 1.00 0.45 H new ATOM 252 N ARG A 19 10.929 -2.054 -4.981 1.00 0.25 N ATOM 253 CA ARG A 19 9.723 -2.111 -5.800 1.00 0.24 C ATOM 254 C ARG A 19 8.641 -1.226 -5.186 1.00 0.26 C ATOM 255 O ARG A 19 8.392 -1.293 -3.981 1.00 0.35 O ATOM 256 CB ARG A 19 9.229 -3.556 -5.894 1.00 0.34 C ATOM 257 CG ARG A 19 8.575 -3.907 -7.223 1.00 0.77 C ATOM 258 CD ARG A 19 9.589 -3.911 -8.360 1.00 1.40 C ATOM 259 NE ARG A 19 9.315 -4.974 -9.326 1.00 1.97 N ATOM 260 CZ ARG A 19 9.792 -5.008 -10.572 1.00 2.87 C ATOM 261 NH1 ARG A 19 10.515 -4.007 -11.054 1.00 3.42 N ATOM 262 NH2 ARG A 19 9.529 -6.047 -11.343 1.00 3.66 N ATOM 0 H ARG A 19 10.901 -2.644 -4.149 1.00 0.25 H new ATOM 0 HA ARG A 19 9.951 -1.749 -6.803 1.00 0.24 H new ATOM 0 HB2 ARG A 19 10.071 -4.228 -5.728 1.00 0.34 H new ATOM 0 HB3 ARG A 19 8.514 -3.737 -5.091 1.00 0.34 H new ATOM 0 HG2 ARG A 19 8.104 -4.887 -7.150 1.00 0.77 H new ATOM 0 HG3 ARG A 19 7.784 -3.189 -7.442 1.00 0.77 H new ATOM 0 HD2 ARG A 19 9.572 -2.946 -8.866 1.00 1.40 H new ATOM 0 HD3 ARG A 19 10.592 -4.039 -7.953 1.00 1.40 H new ATOM 0 HE ARG A 19 8.717 -5.744 -9.026 1.00 1.97 H new ATOM 0 HH11 ARG A 19 10.714 -3.195 -10.470 1.00 3.42 H new ATOM 0 HH12 ARG A 19 10.872 -4.049 -12.009 1.00 3.42 H new ATOM 0 HH21 ARG A 19 8.964 -6.817 -10.985 1.00 3.66 H new ATOM 0 HH22 ARG A 19 9.891 -6.079 -12.296 1.00 3.66 H new ATOM 276 N SER A 20 8.017 -0.393 -6.010 1.00 0.35 N ATOM 277 CA SER A 20 6.998 0.533 -5.534 1.00 0.41 C ATOM 278 C SER A 20 5.695 -0.190 -5.202 1.00 0.41 C ATOM 279 O SER A 20 5.042 -0.759 -6.081 1.00 0.54 O ATOM 280 CB SER A 20 6.741 1.617 -6.583 1.00 0.60 C ATOM 281 OG SER A 20 7.954 2.245 -6.973 1.00 1.04 O ATOM 0 H SER A 20 8.199 -0.340 -7.012 1.00 0.35 H new ATOM 0 HA SER A 20 7.369 0.995 -4.619 1.00 0.41 H new ATOM 0 HB2 SER A 20 6.258 1.177 -7.455 1.00 0.60 H new ATOM 0 HB3 SER A 20 6.054 2.362 -6.181 1.00 0.60 H new ATOM 0 HG SER A 20 7.765 2.933 -7.645 1.00 1.04 H new ATOM 287 N TYR A 21 5.329 -0.173 -3.932 1.00 0.35 N ATOM 288 CA TYR A 21 4.055 -0.725 -3.504 1.00 0.42 C ATOM 289 C TYR A 21 3.184 0.381 -2.923 1.00 0.39 C ATOM 290 O TYR A 21 3.624 1.525 -2.788 1.00 0.41 O ATOM 291 CB TYR A 21 4.235 -1.852 -2.471 1.00 0.49 C ATOM 292 CG TYR A 21 4.950 -1.453 -1.189 1.00 0.48 C ATOM 293 CD1 TYR A 21 4.448 -0.456 -0.358 1.00 0.80 C ATOM 294 CD2 TYR A 21 6.119 -2.086 -0.805 1.00 0.71 C ATOM 295 CE1 TYR A 21 5.094 -0.101 0.807 1.00 0.86 C ATOM 296 CE2 TYR A 21 6.769 -1.738 0.363 1.00 0.80 C ATOM 297 CZ TYR A 21 6.255 -0.744 1.162 1.00 0.66 C ATOM 298 OH TYR A 21 6.906 -0.388 2.319 1.00 0.82 O ATOM 0 H TYR A 21 5.896 0.217 -3.179 1.00 0.35 H new ATOM 0 HA TYR A 21 3.568 -1.157 -4.379 1.00 0.42 H new ATOM 0 HB2 TYR A 21 3.252 -2.245 -2.212 1.00 0.49 H new ATOM 0 HB3 TYR A 21 4.790 -2.665 -2.939 1.00 0.49 H new ATOM 0 HD1 TYR A 21 3.534 0.050 -0.631 1.00 0.80 H new ATOM 0 HD2 TYR A 21 6.530 -2.866 -1.429 1.00 0.71 H new ATOM 0 HE1 TYR A 21 4.690 0.678 1.437 1.00 0.86 H new ATOM 0 HE2 TYR A 21 7.679 -2.245 0.648 1.00 0.80 H new ATOM 0 HH TYR A 21 7.709 -0.939 2.425 1.00 0.82 H new ATOM 308 N TYR A 22 1.967 0.032 -2.556 1.00 0.39 N ATOM 309 CA TYR A 22 1.084 0.978 -1.909 1.00 0.38 C ATOM 310 C TYR A 22 0.847 0.561 -0.467 1.00 0.35 C ATOM 311 O TYR A 22 0.772 -0.625 -0.150 1.00 0.45 O ATOM 312 CB TYR A 22 -0.249 1.101 -2.662 1.00 0.48 C ATOM 313 CG TYR A 22 -0.110 1.698 -4.043 1.00 0.59 C ATOM 314 CD1 TYR A 22 -0.181 3.068 -4.237 1.00 0.74 C ATOM 315 CD2 TYR A 22 0.085 0.886 -5.153 1.00 0.72 C ATOM 316 CE1 TYR A 22 -0.059 3.617 -5.496 1.00 0.88 C ATOM 317 CE2 TYR A 22 0.209 1.427 -6.417 1.00 0.86 C ATOM 318 CZ TYR A 22 0.152 2.800 -6.580 1.00 0.90 C ATOM 319 OH TYR A 22 0.256 3.335 -7.843 1.00 1.07 O ATOM 0 H TYR A 22 1.569 -0.897 -2.695 1.00 0.39 H new ATOM 0 HA TYR A 22 1.562 1.958 -1.922 1.00 0.38 H new ATOM 0 HB2 TYR A 22 -0.702 0.113 -2.746 1.00 0.48 H new ATOM 0 HB3 TYR A 22 -0.932 1.716 -2.076 1.00 0.48 H new ATOM 0 HD1 TYR A 22 -0.335 3.717 -3.388 1.00 0.74 H new ATOM 0 HD2 TYR A 22 0.140 -0.185 -5.025 1.00 0.72 H new ATOM 0 HE1 TYR A 22 -0.129 4.686 -5.629 1.00 0.88 H new ATOM 0 HE2 TYR A 22 0.350 0.783 -7.273 1.00 0.86 H new ATOM 0 HH TYR A 22 0.405 2.616 -8.492 1.00 1.07 H new ATOM 329 N VAL A 23 0.784 1.531 0.421 1.00 0.34 N ATOM 330 CA VAL A 23 0.460 1.258 1.807 1.00 0.38 C ATOM 331 C VAL A 23 -0.840 1.952 2.181 1.00 0.24 C ATOM 332 O VAL A 23 -0.934 3.186 2.175 1.00 0.24 O ATOM 333 CB VAL A 23 1.606 1.656 2.770 1.00 0.54 C ATOM 334 CG1 VAL A 23 2.177 3.023 2.436 1.00 0.58 C ATOM 335 CG2 VAL A 23 1.130 1.626 4.209 1.00 0.66 C ATOM 0 H VAL A 23 0.952 2.514 0.209 1.00 0.34 H new ATOM 0 HA VAL A 23 0.331 0.181 1.913 1.00 0.38 H new ATOM 0 HB VAL A 23 2.403 0.923 2.644 1.00 0.54 H new ATOM 0 HG11 VAL A 23 2.978 3.264 3.135 1.00 0.58 H new ATOM 0 HG12 VAL A 23 2.573 3.014 1.420 1.00 0.58 H new ATOM 0 HG13 VAL A 23 1.391 3.774 2.512 1.00 0.58 H new ATOM 0 HG21 VAL A 23 1.950 1.909 4.869 1.00 0.66 H new ATOM 0 HG22 VAL A 23 0.305 2.327 4.334 1.00 0.66 H new ATOM 0 HG23 VAL A 23 0.792 0.620 4.460 1.00 0.66 H new ATOM 345 N ASP A 24 -1.845 1.149 2.469 1.00 0.29 N ATOM 346 CA ASP A 24 -3.155 1.656 2.814 1.00 0.33 C ATOM 347 C ASP A 24 -3.257 1.892 4.316 1.00 0.37 C ATOM 348 O ASP A 24 -3.304 0.960 5.118 1.00 0.61 O ATOM 349 CB ASP A 24 -4.253 0.705 2.319 1.00 0.53 C ATOM 350 CG ASP A 24 -4.063 -0.726 2.761 1.00 1.32 C ATOM 351 OD1 ASP A 24 -3.161 -1.389 2.216 1.00 1.97 O ATOM 352 OD2 ASP A 24 -4.808 -1.184 3.650 1.00 1.68 O ATOM 0 H ASP A 24 -1.776 0.131 2.470 1.00 0.29 H new ATOM 0 HA ASP A 24 -3.300 2.614 2.315 1.00 0.33 H new ATOM 0 HB2 ASP A 24 -5.219 1.061 2.678 1.00 0.53 H new ATOM 0 HB3 ASP A 24 -4.286 0.738 1.230 1.00 0.53 H new ATOM 357 N HIS A 25 -3.279 3.161 4.696 1.00 0.44 N ATOM 358 CA HIS A 25 -3.324 3.536 6.105 1.00 0.54 C ATOM 359 C HIS A 25 -4.717 3.323 6.678 1.00 0.49 C ATOM 360 O HIS A 25 -4.915 3.403 7.889 1.00 0.60 O ATOM 361 CB HIS A 25 -2.914 4.997 6.310 1.00 0.74 C ATOM 362 CG HIS A 25 -1.498 5.307 5.927 1.00 0.82 C ATOM 363 ND1 HIS A 25 -0.411 4.987 6.710 1.00 1.00 N ATOM 364 CD2 HIS A 25 -1.000 5.944 4.842 1.00 0.84 C ATOM 365 CE1 HIS A 25 0.689 5.418 6.123 1.00 1.09 C ATOM 366 NE2 HIS A 25 0.364 6.007 4.989 1.00 0.98 N ATOM 0 H HIS A 25 -3.266 3.950 4.050 1.00 0.44 H new ATOM 0 HA HIS A 25 -2.614 2.895 6.629 1.00 0.54 H new ATOM 0 HB2 HIS A 25 -3.581 5.633 5.729 1.00 0.74 H new ATOM 0 HB3 HIS A 25 -3.058 5.258 7.358 1.00 0.74 H new ATOM 0 HD1 HIS A 25 -0.450 4.495 7.602 1.00 1.00 H new ATOM 0 HD2 HIS A 25 -1.571 6.332 4.012 1.00 0.84 H new ATOM 0 HE1 HIS A 25 1.692 5.307 6.508 1.00 1.09 H new ATOM 375 N ASN A 26 -5.681 3.048 5.809 1.00 0.57 N ATOM 376 CA ASN A 26 -7.056 2.853 6.244 1.00 0.71 C ATOM 377 C ASN A 26 -7.216 1.519 6.968 1.00 0.66 C ATOM 378 O ASN A 26 -7.701 1.476 8.100 1.00 0.71 O ATOM 379 CB ASN A 26 -8.050 2.970 5.068 1.00 1.01 C ATOM 380 CG ASN A 26 -7.616 2.240 3.803 1.00 1.35 C ATOM 381 OD1 ASN A 26 -6.887 1.259 3.845 1.00 2.08 O ATOM 382 ND2 ASN A 26 -8.073 2.723 2.659 1.00 1.29 N ATOM 0 H ASN A 26 -5.536 2.955 4.804 1.00 0.57 H new ATOM 0 HA ASN A 26 -7.292 3.651 6.948 1.00 0.71 H new ATOM 0 HB2 ASN A 26 -9.017 2.579 5.385 1.00 1.01 H new ATOM 0 HB3 ASN A 26 -8.194 4.025 4.833 1.00 1.01 H new ATOM 0 HD21 ASN A 26 -7.819 2.275 1.779 1.00 1.29 H new ATOM 0 HD22 ASN A 26 -8.680 3.543 2.658 1.00 1.29 H new ATOM 389 N SER A 27 -6.786 0.442 6.334 1.00 0.74 N ATOM 390 CA SER A 27 -6.850 -0.880 6.941 1.00 0.83 C ATOM 391 C SER A 27 -5.600 -1.148 7.778 1.00 0.73 C ATOM 392 O SER A 27 -5.608 -2.015 8.642 1.00 0.92 O ATOM 393 CB SER A 27 -7.002 -1.955 5.862 1.00 1.09 C ATOM 394 OG SER A 27 -8.045 -1.635 4.955 1.00 1.53 O ATOM 0 H SER A 27 -6.387 0.455 5.395 1.00 0.74 H new ATOM 0 HA SER A 27 -7.720 -0.914 7.596 1.00 0.83 H new ATOM 0 HB2 SER A 27 -6.064 -2.061 5.317 1.00 1.09 H new ATOM 0 HB3 SER A 27 -7.208 -2.917 6.331 1.00 1.09 H new ATOM 0 HG SER A 27 -8.116 -2.339 4.277 1.00 1.53 H new ATOM 400 N LYS A 28 -4.551 -0.360 7.520 1.00 0.58 N ATOM 401 CA LYS A 28 -3.241 -0.492 8.175 1.00 0.67 C ATOM 402 C LYS A 28 -2.469 -1.646 7.536 1.00 0.71 C ATOM 403 O LYS A 28 -1.664 -2.319 8.188 1.00 1.02 O ATOM 404 CB LYS A 28 -3.362 -0.702 9.698 1.00 0.87 C ATOM 405 CG LYS A 28 -4.165 0.365 10.431 1.00 0.96 C ATOM 406 CD LYS A 28 -3.507 1.729 10.348 1.00 1.52 C ATOM 407 CE LYS A 28 -4.349 2.791 11.041 1.00 2.26 C ATOM 408 NZ LYS A 28 -5.693 2.922 10.421 1.00 2.89 N ATOM 0 H LYS A 28 -4.587 0.400 6.840 1.00 0.58 H new ATOM 0 HA LYS A 28 -2.700 0.443 8.030 1.00 0.67 H new ATOM 0 HB2 LYS A 28 -3.823 -1.673 9.881 1.00 0.87 H new ATOM 0 HB3 LYS A 28 -2.360 -0.740 10.126 1.00 0.87 H new ATOM 0 HG2 LYS A 28 -5.167 0.420 10.006 1.00 0.96 H new ATOM 0 HG3 LYS A 28 -4.277 0.080 11.477 1.00 0.96 H new ATOM 0 HD2 LYS A 28 -2.519 1.688 10.807 1.00 1.52 H new ATOM 0 HD3 LYS A 28 -3.361 2.002 9.303 1.00 1.52 H new ATOM 0 HE2 LYS A 28 -4.458 2.537 12.095 1.00 2.26 H new ATOM 0 HE3 LYS A 28 -3.833 3.750 10.996 1.00 2.26 H new ATOM 0 HZ1 LYS A 28 -6.124 3.823 10.713 1.00 2.89 H new ATOM 0 HZ2 LYS A 28 -5.601 2.902 9.385 1.00 2.89 H new ATOM 0 HZ3 LYS A 28 -6.296 2.133 10.730 1.00 2.89 H new ATOM 422 N THR A 29 -2.702 -1.844 6.246 1.00 0.62 N ATOM 423 CA THR A 29 -2.057 -2.907 5.494 1.00 0.75 C ATOM 424 C THR A 29 -1.110 -2.334 4.445 1.00 0.68 C ATOM 425 O THR A 29 -1.038 -1.117 4.258 1.00 0.83 O ATOM 426 CB THR A 29 -3.116 -3.794 4.806 1.00 0.92 C ATOM 427 OG1 THR A 29 -4.414 -3.236 4.982 1.00 1.41 O ATOM 428 CG2 THR A 29 -3.113 -5.188 5.379 1.00 1.77 C ATOM 0 H THR A 29 -3.342 -1.273 5.694 1.00 0.62 H new ATOM 0 HA THR A 29 -1.479 -3.511 6.193 1.00 0.75 H new ATOM 0 HB THR A 29 -2.867 -3.841 3.746 1.00 0.92 H new ATOM 0 HG1 THR A 29 -4.654 -2.711 4.190 1.00 1.41 H new ATOM 0 HG21 THR A 29 -3.869 -5.790 4.875 1.00 1.77 H new ATOM 0 HG22 THR A 29 -2.132 -5.640 5.232 1.00 1.77 H new ATOM 0 HG23 THR A 29 -3.336 -5.144 6.445 1.00 1.77 H new ATOM 436 N THR A 30 -0.335 -3.204 3.806 1.00 0.63 N ATOM 437 CA THR A 30 0.523 -2.782 2.716 1.00 0.64 C ATOM 438 C THR A 30 0.623 -3.871 1.648 1.00 0.68 C ATOM 439 O THR A 30 0.920 -5.028 1.947 1.00 0.96 O ATOM 440 CB THR A 30 1.932 -2.395 3.224 1.00 0.89 C ATOM 441 OG1 THR A 30 2.733 -1.918 2.138 1.00 1.55 O ATOM 442 CG2 THR A 30 2.630 -3.575 3.894 1.00 1.38 C ATOM 0 H THR A 30 -0.286 -4.199 4.026 1.00 0.63 H new ATOM 0 HA THR A 30 0.071 -1.897 2.268 1.00 0.64 H new ATOM 0 HB THR A 30 1.810 -1.605 3.965 1.00 0.89 H new ATOM 0 HG1 THR A 30 2.152 -1.546 1.442 1.00 1.55 H new ATOM 0 HG21 THR A 30 3.617 -3.266 4.238 1.00 1.38 H new ATOM 0 HG22 THR A 30 2.038 -3.913 4.745 1.00 1.38 H new ATOM 0 HG23 THR A 30 2.734 -4.390 3.178 1.00 1.38 H new ATOM 450 N THR A 31 0.328 -3.509 0.413 1.00 0.56 N ATOM 451 CA THR A 31 0.510 -4.405 -0.712 1.00 0.70 C ATOM 452 C THR A 31 0.619 -3.590 -1.988 1.00 0.52 C ATOM 453 O THR A 31 0.193 -2.437 -2.023 1.00 0.73 O ATOM 454 CB THR A 31 -0.654 -5.417 -0.827 1.00 1.13 C ATOM 455 OG1 THR A 31 -0.540 -6.168 -2.040 1.00 1.79 O ATOM 456 CG2 THR A 31 -2.005 -4.712 -0.791 1.00 1.44 C ATOM 0 H THR A 31 -0.042 -2.592 0.163 1.00 0.56 H new ATOM 0 HA THR A 31 1.426 -4.974 -0.554 1.00 0.70 H new ATOM 0 HB THR A 31 -0.592 -6.092 0.027 1.00 1.13 H new ATOM 0 HG1 THR A 31 -1.281 -6.806 -2.101 1.00 1.79 H new ATOM 0 HG21 THR A 31 -2.803 -5.450 -0.874 1.00 1.44 H new ATOM 0 HG22 THR A 31 -2.108 -4.170 0.149 1.00 1.44 H new ATOM 0 HG23 THR A 31 -2.072 -4.011 -1.623 1.00 1.44 H new ATOM 464 N TRP A 32 1.202 -4.148 -3.032 1.00 0.51 N ATOM 465 CA TRP A 32 1.121 -3.482 -4.307 1.00 0.51 C ATOM 466 C TRP A 32 -0.293 -3.714 -4.828 1.00 1.01 C ATOM 467 O TRP A 32 -0.681 -4.826 -5.181 1.00 1.61 O ATOM 468 CB TRP A 32 2.230 -3.938 -5.294 1.00 0.75 C ATOM 469 CG TRP A 32 1.873 -5.084 -6.200 1.00 1.63 C ATOM 470 CD1 TRP A 32 2.192 -6.396 -6.030 1.00 2.54 C ATOM 471 CD2 TRP A 32 1.130 -5.005 -7.425 1.00 2.20 C ATOM 472 NE1 TRP A 32 1.685 -7.144 -7.069 1.00 3.61 N ATOM 473 CE2 TRP A 32 1.027 -6.311 -7.937 1.00 3.42 C ATOM 474 CE3 TRP A 32 0.532 -3.953 -8.129 1.00 1.94 C ATOM 475 CZ2 TRP A 32 0.354 -6.591 -9.127 1.00 4.29 C ATOM 476 CZ3 TRP A 32 -0.136 -4.230 -9.307 1.00 2.79 C ATOM 477 CH2 TRP A 32 -0.221 -5.538 -9.795 1.00 3.93 C ATOM 0 H TRP A 32 1.718 -5.028 -3.022 1.00 0.51 H new ATOM 0 HA TRP A 32 1.306 -2.413 -4.198 1.00 0.51 H new ATOM 0 HB2 TRP A 32 2.512 -3.086 -5.912 1.00 0.75 H new ATOM 0 HB3 TRP A 32 3.111 -4.218 -4.716 1.00 0.75 H new ATOM 0 HD1 TRP A 32 2.760 -6.793 -5.201 1.00 2.54 H new ATOM 0 HE1 TRP A 32 1.783 -8.154 -7.176 1.00 3.61 H new ATOM 0 HE3 TRP A 32 0.592 -2.941 -7.757 1.00 1.94 H new ATOM 0 HZ2 TRP A 32 0.288 -7.599 -9.509 1.00 4.29 H new ATOM 0 HZ3 TRP A 32 -0.599 -3.425 -9.858 1.00 2.79 H new ATOM 0 HH2 TRP A 32 -0.751 -5.724 -10.718 1.00 3.93 H new ATOM 488 N SER A 33 -1.100 -2.690 -4.747 1.00 1.63 N ATOM 489 CA SER A 33 -2.475 -2.800 -5.146 1.00 2.24 C ATOM 490 C SER A 33 -2.848 -1.644 -6.046 1.00 1.53 C ATOM 491 O SER A 33 -2.557 -0.489 -5.744 1.00 1.63 O ATOM 492 CB SER A 33 -3.371 -2.853 -3.909 1.00 3.57 C ATOM 493 OG SER A 33 -2.960 -1.897 -2.947 1.00 4.34 O ATOM 0 H SER A 33 -0.827 -1.768 -4.407 1.00 1.63 H new ATOM 0 HA SER A 33 -2.617 -3.723 -5.709 1.00 2.24 H new ATOM 0 HB2 SER A 33 -4.406 -2.665 -4.196 1.00 3.57 H new ATOM 0 HB3 SER A 33 -3.338 -3.851 -3.473 1.00 3.57 H new ATOM 0 HG SER A 33 -3.674 -1.239 -2.814 1.00 4.34 H new ATOM 499 N LYS A 34 -3.459 -1.962 -7.165 1.00 1.77 N ATOM 500 CA LYS A 34 -3.886 -0.942 -8.097 1.00 1.47 C ATOM 501 C LYS A 34 -4.959 -0.064 -7.454 1.00 1.59 C ATOM 502 O LYS A 34 -5.874 -0.564 -6.797 1.00 2.57 O ATOM 503 CB LYS A 34 -4.394 -1.581 -9.392 1.00 2.63 C ATOM 504 CG LYS A 34 -5.355 -2.734 -9.167 1.00 3.48 C ATOM 505 CD LYS A 34 -6.680 -2.504 -9.865 1.00 3.93 C ATOM 506 CE LYS A 34 -7.349 -1.235 -9.360 1.00 4.11 C ATOM 507 NZ LYS A 34 -8.813 -1.240 -9.614 1.00 5.34 N ATOM 0 H LYS A 34 -3.671 -2.917 -7.452 1.00 1.77 H new ATOM 0 HA LYS A 34 -3.035 -0.310 -8.350 1.00 1.47 H new ATOM 0 HB2 LYS A 34 -4.890 -0.819 -9.993 1.00 2.63 H new ATOM 0 HB3 LYS A 34 -3.541 -1.938 -9.970 1.00 2.63 H new ATOM 0 HG2 LYS A 34 -4.907 -3.658 -9.533 1.00 3.48 H new ATOM 0 HG3 LYS A 34 -5.524 -2.863 -8.098 1.00 3.48 H new ATOM 0 HD2 LYS A 34 -6.521 -2.432 -10.941 1.00 3.93 H new ATOM 0 HD3 LYS A 34 -7.337 -3.357 -9.697 1.00 3.93 H new ATOM 0 HE2 LYS A 34 -7.167 -1.130 -8.291 1.00 4.11 H new ATOM 0 HE3 LYS A 34 -6.899 -0.370 -9.847 1.00 4.11 H new ATOM 0 HZ1 LYS A 34 -9.231 -0.358 -9.255 1.00 5.34 H new ATOM 0 HZ2 LYS A 34 -8.988 -1.315 -10.637 1.00 5.34 H new ATOM 0 HZ3 LYS A 34 -9.247 -2.051 -9.129 1.00 5.34 H new ATOM 521 N PRO A 35 -4.843 1.255 -7.627 1.00 1.21 N ATOM 522 CA PRO A 35 -5.740 2.234 -7.013 1.00 1.89 C ATOM 523 C PRO A 35 -7.065 2.365 -7.758 1.00 2.45 C ATOM 524 O PRO A 35 -7.222 1.859 -8.872 1.00 2.49 O ATOM 525 CB PRO A 35 -4.945 3.549 -7.103 1.00 1.88 C ATOM 526 CG PRO A 35 -3.600 3.166 -7.628 1.00 1.58 C ATOM 527 CD PRO A 35 -3.818 1.916 -8.421 1.00 1.33 C ATOM 0 HA PRO A 35 -6.015 1.949 -5.997 1.00 1.89 H new ATOM 0 HB2 PRO A 35 -5.437 4.261 -7.766 1.00 1.88 H new ATOM 0 HB3 PRO A 35 -4.864 4.026 -6.126 1.00 1.88 H new ATOM 0 HG2 PRO A 35 -3.183 3.957 -8.251 1.00 1.58 H new ATOM 0 HG3 PRO A 35 -2.895 2.996 -6.814 1.00 1.58 H new ATOM 0 HD2 PRO A 35 -4.155 2.126 -9.436 1.00 1.33 H new ATOM 0 HD3 PRO A 35 -2.911 1.317 -8.504 1.00 1.33 H new