USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 4 ASN : amide:sc= -0.0461 X(o=-0.041,f=0.0087) USER MOD Set 1.2: A 6 GLN : amide:sc= 0.00463 K(o=-0.041,f=-15!) USER MOD Single : A 1 SER N :NH3+ -134:sc= 1.06 (180deg=-0.321) USER MOD Single : A 1 SER OG : rot -173:sc= 0.449 USER MOD Single : A 21 SER OG : rot 180:sc= 0.42 USER MOD Single : A 22 GLN : amide:sc= -0.133 K(o=-0.13,f=-1.7!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0255 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0.0265 K(o=0.026,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 0.00 C ATOM 3 C SER A 1 3.591 -0.066 -0.958 1.00 0.00 C ATOM 4 O SER A 1 4.107 0.659 -0.108 1.00 0.00 O ATOM 5 CB SER A 1 1.774 1.254 -2.060 1.00 0.00 C ATOM 6 OG SER A 1 0.439 1.227 -2.534 1.00 0.00 O ATOM 0 H1 SER A 1 0.539 -0.672 -0.080 1.00 0.00 H new ATOM 0 H2 SER A 1 1.946 -0.283 0.788 1.00 0.00 H new ATOM 0 H3 SER A 1 0.955 0.954 0.179 1.00 0.00 H new ATOM 0 HA SER A 1 1.811 -0.880 -1.816 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.927 2.142 -1.447 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.461 1.327 -2.903 1.00 0.00 H new ATOM 0 HG SER A 1 0.294 1.978 -3.147 1.00 0.00 H new ATOM 12 N GLY A 2 4.284 -0.944 -1.677 1.00 0.00 N ATOM 13 CA GLY A 2 5.716 -1.091 -1.489 1.00 0.00 C ATOM 14 C GLY A 2 6.455 0.227 -1.606 1.00 0.00 C ATOM 15 O GLY A 2 5.848 1.221 -2.003 1.00 0.00 O ATOM 0 H GLY A 2 3.880 -1.556 -2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.908 -1.525 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.107 -1.790 -2.229 1.00 0.00 H new ATOM 19 N PRO A 3 7.759 0.216 -1.255 1.00 0.00 N ATOM 20 CA PRO A 3 8.498 1.455 -1.083 1.00 0.00 C ATOM 21 C PRO A 3 8.831 2.087 -2.437 1.00 0.00 C ATOM 22 O PRO A 3 9.246 3.241 -2.534 1.00 0.00 O ATOM 23 CB PRO A 3 9.734 1.069 -0.288 1.00 0.00 C ATOM 24 CG PRO A 3 9.883 -0.435 -0.456 1.00 0.00 C ATOM 25 CD PRO A 3 8.491 -0.955 -0.782 1.00 0.00 C ATOM 0 HA PRO A 3 7.924 2.217 -0.556 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.616 1.593 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.622 1.336 0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.586 -0.672 -1.255 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.269 -0.894 0.454 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.528 -1.733 -1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.015 -1.391 0.097 1.00 0.00 H new ATOM 33 N ASN A 4 8.637 1.298 -3.488 1.00 0.00 N ATOM 34 CA ASN A 4 8.908 1.753 -4.847 1.00 0.00 C ATOM 35 C ASN A 4 7.628 2.226 -5.528 1.00 0.00 C ATOM 36 O ASN A 4 7.647 2.652 -6.682 1.00 0.00 O ATOM 37 CB ASN A 4 9.550 0.631 -5.665 1.00 0.00 C ATOM 38 CG ASN A 4 10.851 0.144 -5.057 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.933 0.585 -5.443 1.00 0.00 O ATOM 40 ND2 ASN A 4 10.751 -0.772 -4.100 1.00 0.00 N ATOM 0 H ASN A 4 8.293 0.340 -3.425 1.00 0.00 H new ATOM 0 HA ASN A 4 9.600 2.593 -4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.853 -0.204 -5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.736 0.985 -6.679 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.592 -1.138 -3.654 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.833 -1.110 -3.811 1.00 0.00 H new ATOM 47 N GLY A 5 6.515 2.147 -4.804 1.00 0.00 N ATOM 48 CA GLY A 5 5.241 2.570 -5.355 1.00 0.00 C ATOM 49 C GLY A 5 4.526 1.453 -6.088 1.00 0.00 C ATOM 50 O GLY A 5 3.761 1.703 -7.019 1.00 0.00 O ATOM 0 H GLY A 5 6.473 1.798 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.605 2.937 -4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.403 3.403 -6.039 1.00 0.00 H new ATOM 54 N GLN A 6 4.776 0.217 -5.668 1.00 0.00 N ATOM 55 CA GLN A 6 4.152 -0.943 -6.293 1.00 0.00 C ATOM 56 C GLN A 6 2.656 -0.980 -6.000 1.00 0.00 C ATOM 57 O GLN A 6 2.235 -0.860 -4.849 1.00 0.00 O ATOM 58 CB GLN A 6 4.813 -2.232 -5.800 1.00 0.00 C ATOM 59 CG GLN A 6 6.307 -2.292 -6.073 1.00 0.00 C ATOM 60 CD GLN A 6 7.136 -1.885 -4.871 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.034 -0.758 -4.385 1.00 0.00 O ATOM 62 NE2 GLN A 6 7.964 -2.802 -4.384 1.00 0.00 N ATOM 0 H GLN A 6 5.406 -0.007 -4.898 1.00 0.00 H new ATOM 0 HA GLN A 6 4.290 -0.862 -7.371 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.644 -2.330 -4.728 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.330 -3.084 -6.278 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.578 -3.305 -6.370 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.546 -1.639 -6.912 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.017 -3.724 -4.818 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.547 -2.585 -3.576 1.00 0.00 H new ATOM 71 N CYS A 7 1.857 -1.147 -7.049 1.00 0.00 N ATOM 72 CA CYS A 7 0.407 -1.199 -6.905 1.00 0.00 C ATOM 73 C CYS A 7 -0.149 -2.506 -7.464 1.00 0.00 C ATOM 74 O CYS A 7 0.380 -3.056 -8.429 1.00 0.00 O ATOM 75 CB CYS A 7 -0.240 -0.011 -7.619 1.00 0.00 C ATOM 76 SG CYS A 7 0.413 0.297 -9.291 1.00 0.00 S ATOM 0 H CYS A 7 2.189 -1.249 -8.008 1.00 0.00 H new ATOM 0 HA CYS A 7 0.171 -1.149 -5.842 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.314 -0.182 -7.686 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.097 0.884 -7.014 1.00 0.00 H new ATOM 81 N GLY A 8 -1.219 -2.999 -6.848 1.00 0.00 N ATOM 82 CA GLY A 8 -1.829 -4.237 -7.298 1.00 0.00 C ATOM 83 C GLY A 8 -1.956 -5.258 -6.184 1.00 0.00 C ATOM 84 O GLY A 8 -1.940 -4.874 -5.016 1.00 0.00 O ATOM 0 H GLY A 8 -1.674 -2.564 -6.046 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.817 -4.024 -7.706 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.233 -4.659 -8.108 1.00 0.00 H new ATOM 88 N PRO A 9 -2.083 -6.548 -6.565 1.00 0.00 N ATOM 89 CA PRO A 9 -2.694 -7.530 -5.687 1.00 0.00 C ATOM 90 C PRO A 9 -1.741 -7.921 -4.555 1.00 0.00 C ATOM 91 O PRO A 9 -1.087 -8.963 -4.588 1.00 0.00 O ATOM 92 CB PRO A 9 -3.051 -8.698 -6.592 1.00 0.00 C ATOM 93 CG PRO A 9 -3.012 -8.162 -8.013 1.00 0.00 C ATOM 94 CD PRO A 9 -2.096 -6.950 -7.968 1.00 0.00 C ATOM 0 HA PRO A 9 -3.581 -7.149 -5.182 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.344 -9.518 -6.466 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.039 -9.089 -6.351 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.633 -8.914 -8.705 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.010 -7.887 -8.356 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.094 -7.198 -8.318 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.468 -6.149 -8.606 1.00 0.00 H new ATOM 102 N GLY A 10 -1.758 -7.111 -3.500 1.00 0.00 N ATOM 103 CA GLY A 10 -0.989 -7.426 -2.311 1.00 0.00 C ATOM 104 C GLY A 10 -0.238 -6.224 -1.772 1.00 0.00 C ATOM 105 O GLY A 10 0.299 -6.265 -0.665 1.00 0.00 O ATOM 0 H GLY A 10 -2.291 -6.243 -3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.658 -7.809 -1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.280 -8.221 -2.541 1.00 0.00 H new ATOM 109 N TRP A 11 -0.200 -5.152 -2.555 1.00 0.00 N ATOM 110 CA TRP A 11 0.492 -3.934 -2.150 1.00 0.00 C ATOM 111 C TRP A 11 -0.492 -2.783 -1.972 1.00 0.00 C ATOM 112 O TRP A 11 -0.300 -1.916 -1.120 1.00 0.00 O ATOM 113 CB TRP A 11 1.554 -3.559 -3.184 1.00 0.00 C ATOM 114 CG TRP A 11 2.397 -4.719 -3.618 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.169 -5.547 -4.680 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.603 -5.181 -2.999 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.159 -6.496 -4.758 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.052 -6.293 -3.739 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.347 -4.763 -1.892 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.210 -6.989 -3.406 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.497 -5.456 -1.563 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.920 -6.559 -2.318 1.00 0.00 C ATOM 0 H TRP A 11 -0.640 -5.101 -3.474 1.00 0.00 H new ATOM 0 HA TRP A 11 0.978 -4.123 -1.193 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.064 -3.128 -4.057 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.200 -2.786 -2.767 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.333 -5.467 -5.359 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.220 -7.233 -5.461 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.029 -3.914 -1.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.537 -7.839 -3.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.080 -5.142 -0.710 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.823 -7.079 -2.036 1.00 0.00 H new ATOM 133 N GLY A 12 -1.547 -2.780 -2.781 1.00 0.00 N ATOM 134 CA GLY A 12 -2.545 -1.730 -2.696 1.00 0.00 C ATOM 135 C GLY A 12 -2.564 -0.848 -3.928 1.00 0.00 C ATOM 136 O GLY A 12 -1.930 -1.161 -4.934 1.00 0.00 O ATOM 0 H GLY A 12 -1.728 -3.486 -3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.529 -2.178 -2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.349 -1.117 -1.817 1.00 0.00 H new ATOM 140 N GLY A 13 -3.297 0.259 -3.850 1.00 0.00 N ATOM 141 CA GLY A 13 -3.384 1.172 -4.975 1.00 0.00 C ATOM 142 C GLY A 13 -2.425 2.339 -4.850 1.00 0.00 C ATOM 143 O GLY A 13 -1.489 2.301 -4.050 1.00 0.00 O ATOM 0 H GLY A 13 -3.832 0.540 -3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.173 0.629 -5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.403 1.550 -5.054 1.00 0.00 H new ATOM 147 N CYS A 14 -2.655 3.380 -5.644 1.00 0.00 N ATOM 148 CA CYS A 14 -1.804 4.563 -5.622 1.00 0.00 C ATOM 149 C CYS A 14 -2.503 5.723 -4.919 1.00 0.00 C ATOM 150 O CYS A 14 -3.718 5.702 -4.724 1.00 0.00 O ATOM 151 CB CYS A 14 -1.422 4.969 -7.046 1.00 0.00 C ATOM 152 SG CYS A 14 -0.460 3.711 -7.947 1.00 0.00 S ATOM 0 H CYS A 14 -3.425 3.428 -6.311 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.898 4.318 -5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.331 5.186 -7.607 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.844 5.893 -7.006 1.00 0.00 H new ATOM 157 N ARG A 15 -1.727 6.734 -4.543 1.00 0.00 N ATOM 158 CA ARG A 15 -2.271 7.903 -3.862 1.00 0.00 C ATOM 159 C ARG A 15 -3.192 8.692 -4.788 1.00 0.00 C ATOM 160 O ARG A 15 -3.251 8.433 -5.989 1.00 0.00 O ATOM 161 CB ARG A 15 -1.138 8.802 -3.364 1.00 0.00 C ATOM 162 CG ARG A 15 -0.616 8.419 -1.989 1.00 0.00 C ATOM 163 CD ARG A 15 0.617 7.535 -2.088 1.00 0.00 C ATOM 164 NE ARG A 15 1.758 8.104 -1.375 1.00 0.00 N ATOM 165 CZ ARG A 15 3.014 7.719 -1.570 1.00 0.00 C ATOM 166 NH1 ARG A 15 3.289 6.769 -2.453 1.00 0.00 N ATOM 167 NH2 ARG A 15 3.997 8.285 -0.883 1.00 0.00 N ATOM 0 H ARG A 15 -0.719 6.767 -4.698 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.853 7.557 -3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.316 8.765 -4.079 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.490 9.833 -3.335 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.374 9.321 -1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.396 7.897 -1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.390 6.550 -1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.879 7.394 -3.137 1.00 0.00 H new ATOM 0 HE ARG A 15 1.580 8.838 -0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.535 6.333 -2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.254 6.475 -2.601 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.789 9.017 -0.204 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.961 7.988 -1.034 1.00 0.00 H new ATOM 181 N GLY A 16 -3.910 9.655 -4.219 1.00 0.00 N ATOM 182 CA GLY A 16 -4.819 10.467 -5.008 1.00 0.00 C ATOM 183 C GLY A 16 -4.148 11.073 -6.225 1.00 0.00 C ATOM 184 O GLY A 16 -4.663 10.977 -7.338 1.00 0.00 O ATOM 0 H GLY A 16 -3.879 9.888 -3.226 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.662 9.855 -5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.223 11.265 -4.385 1.00 0.00 H new ATOM 188 N GLY A 17 -2.995 11.700 -6.012 1.00 0.00 N ATOM 189 CA GLY A 17 -2.273 12.317 -7.110 1.00 0.00 C ATOM 190 C GLY A 17 -1.442 11.318 -7.890 1.00 0.00 C ATOM 191 O GLY A 17 -0.795 11.673 -8.876 1.00 0.00 O ATOM 0 H GLY A 17 -2.548 11.792 -5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.983 12.799 -7.783 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.623 13.100 -6.719 1.00 0.00 H new ATOM 195 N LEU A 18 -1.456 10.065 -7.448 1.00 0.00 N ATOM 196 CA LEU A 18 -0.696 9.011 -8.111 1.00 0.00 C ATOM 197 C LEU A 18 -1.627 8.030 -8.817 1.00 0.00 C ATOM 198 O LEU A 18 -2.813 7.943 -8.496 1.00 0.00 O ATOM 199 CB LEU A 18 0.174 8.267 -7.097 1.00 0.00 C ATOM 200 CG LEU A 18 1.187 9.118 -6.330 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.013 8.249 -5.394 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.089 9.873 -7.295 1.00 0.00 C ATOM 0 H LEU A 18 -1.985 9.754 -6.633 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.054 9.476 -8.859 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.481 7.779 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.714 7.479 -7.621 1.00 0.00 H new ATOM 0 HG LEU A 18 0.641 9.846 -5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.729 8.871 -4.856 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.354 7.755 -4.680 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.549 7.498 -5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.803 10.473 -6.731 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.627 9.162 -7.922 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.484 10.526 -7.924 1.00 0.00 H new ATOM 214 N CYS A 19 -1.082 7.292 -9.778 1.00 0.00 N ATOM 215 CA CYS A 19 -1.861 6.315 -10.528 1.00 0.00 C ATOM 216 C CYS A 19 -1.012 5.098 -10.883 1.00 0.00 C ATOM 217 O CYS A 19 0.204 5.201 -11.046 1.00 0.00 O ATOM 218 CB CYS A 19 -2.422 6.949 -11.802 1.00 0.00 C ATOM 219 SG CYS A 19 -3.721 8.190 -11.506 1.00 0.00 S ATOM 0 H CYS A 19 -0.102 7.352 -10.056 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.688 5.987 -9.899 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.606 7.418 -12.352 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.825 6.162 -12.439 1.00 0.00 H new ATOM 224 N CYS A 20 -1.661 3.944 -11.002 1.00 0.00 N ATOM 225 CA CYS A 20 -0.968 2.707 -11.337 1.00 0.00 C ATOM 226 C CYS A 20 -0.536 2.705 -12.801 1.00 0.00 C ATOM 227 O CYS A 20 -1.369 2.777 -13.704 1.00 0.00 O ATOM 228 CB CYS A 20 -1.868 1.501 -11.057 1.00 0.00 C ATOM 229 SG CYS A 20 -0.960 -0.028 -10.662 1.00 0.00 S ATOM 0 H CYS A 20 -2.667 3.841 -10.871 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.077 2.639 -10.713 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.532 1.742 -10.227 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.499 1.322 -11.928 1.00 0.00 H new ATOM 234 N SER A 21 0.771 2.621 -13.027 1.00 0.00 N ATOM 235 CA SER A 21 1.314 2.613 -14.380 1.00 0.00 C ATOM 236 C SER A 21 1.198 1.225 -15.003 1.00 0.00 C ATOM 237 O SER A 21 0.799 0.268 -14.341 1.00 0.00 O ATOM 238 CB SER A 21 2.778 3.058 -14.367 1.00 0.00 C ATOM 239 OG SER A 21 3.628 2.003 -13.953 1.00 0.00 O ATOM 0 H SER A 21 1.474 2.558 -12.290 1.00 0.00 H new ATOM 0 HA SER A 21 0.734 3.312 -14.982 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.068 3.394 -15.363 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.897 3.909 -13.697 1.00 0.00 H new ATOM 0 HG SER A 21 4.558 2.312 -13.955 1.00 0.00 H new ATOM 245 N GLN A 22 1.550 1.127 -16.281 1.00 0.00 N ATOM 246 CA GLN A 22 1.485 -0.143 -16.995 1.00 0.00 C ATOM 247 C GLN A 22 2.531 -1.119 -16.467 1.00 0.00 C ATOM 248 O GLN A 22 2.512 -2.305 -16.798 1.00 0.00 O ATOM 249 CB GLN A 22 1.689 0.079 -18.495 1.00 0.00 C ATOM 250 CG GLN A 22 0.652 0.999 -19.120 1.00 0.00 C ATOM 251 CD GLN A 22 1.171 1.708 -20.355 1.00 0.00 C ATOM 252 OE1 GLN A 22 2.367 1.973 -20.477 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.271 2.020 -21.280 1.00 0.00 N ATOM 0 H GLN A 22 1.883 1.911 -16.843 1.00 0.00 H new ATOM 0 HA GLN A 22 0.497 -0.573 -16.830 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.681 0.498 -18.660 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.661 -0.885 -19.004 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.232 0.418 -19.383 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.339 1.740 -18.385 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.710 1.781 -21.138 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.561 2.498 -22.133 1.00 0.00 H new ATOM 262 N TYR A 23 3.444 -0.612 -15.645 1.00 0.00 N ATOM 263 CA TYR A 23 4.500 -1.439 -15.073 1.00 0.00 C ATOM 264 C TYR A 23 4.224 -1.736 -13.603 1.00 0.00 C ATOM 265 O TYR A 23 5.076 -2.270 -12.894 1.00 0.00 O ATOM 266 CB TYR A 23 5.855 -0.744 -15.219 1.00 0.00 C ATOM 267 CG TYR A 23 6.119 -0.218 -16.611 1.00 0.00 C ATOM 268 CD1 TYR A 23 5.910 -1.018 -17.728 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.579 1.078 -16.811 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.151 -0.542 -19.003 1.00 0.00 C ATOM 271 CE2 TYR A 23 6.821 1.562 -18.081 1.00 0.00 C ATOM 272 CZ TYR A 23 6.606 0.749 -19.174 1.00 0.00 C ATOM 273 OH TYR A 23 6.847 1.227 -20.442 1.00 0.00 O ATOM 0 H TYR A 23 3.474 0.367 -15.360 1.00 0.00 H new ATOM 0 HA TYR A 23 4.522 -2.383 -15.617 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.908 0.083 -14.511 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.645 -1.445 -14.949 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.553 -2.029 -17.598 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.750 1.718 -15.958 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.984 -1.177 -19.860 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.177 2.572 -18.218 1.00 0.00 H new ATOM 0 HH TYR A 23 7.162 2.154 -20.388 1.00 0.00 H new ATOM 283 N GLY A 24 3.023 -1.385 -13.150 1.00 0.00 N ATOM 284 CA GLY A 24 2.654 -1.622 -11.767 1.00 0.00 C ATOM 285 C GLY A 24 3.304 -0.636 -10.816 1.00 0.00 C ATOM 286 O GLY A 24 3.310 -0.845 -9.603 1.00 0.00 O ATOM 0 H GLY A 24 2.300 -0.941 -13.716 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.570 -1.558 -11.667 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.941 -2.636 -11.486 1.00 0.00 H new ATOM 290 N TYR A 25 3.854 0.440 -11.368 1.00 0.00 N ATOM 291 CA TYR A 25 4.514 1.460 -10.561 1.00 0.00 C ATOM 292 C TYR A 25 3.674 2.733 -10.499 1.00 0.00 C ATOM 293 O TYR A 25 3.211 3.235 -11.523 1.00 0.00 O ATOM 294 CB TYR A 25 5.897 1.776 -11.132 1.00 0.00 C ATOM 295 CG TYR A 25 6.815 0.575 -11.194 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.892 -0.321 -10.135 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.604 0.337 -12.312 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.729 -1.418 -10.187 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.444 -0.758 -12.374 1.00 0.00 C ATOM 300 CZ TYR A 25 8.503 -1.633 -11.309 1.00 0.00 C ATOM 301 OH TYR A 25 9.337 -2.725 -11.365 1.00 0.00 O ATOM 0 H TYR A 25 3.856 0.629 -12.370 1.00 0.00 H new ATOM 0 HA TYR A 25 4.626 1.070 -9.549 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.782 2.187 -12.135 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.365 2.549 -10.523 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.287 -0.157 -9.256 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.560 1.020 -13.148 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.778 -2.104 -9.354 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.051 -0.928 -13.251 1.00 0.00 H new ATOM 0 HH TYR A 25 9.811 -2.731 -12.223 1.00 0.00 H new ATOM 311 N CYS A 26 3.483 3.249 -9.290 1.00 0.00 N ATOM 312 CA CYS A 26 2.701 4.463 -9.091 1.00 0.00 C ATOM 313 C CYS A 26 3.407 5.671 -9.699 1.00 0.00 C ATOM 314 O CYS A 26 4.627 5.800 -9.610 1.00 0.00 O ATOM 315 CB CYS A 26 2.456 4.699 -7.599 1.00 0.00 C ATOM 316 SG CYS A 26 1.212 3.588 -6.865 1.00 0.00 S ATOM 0 H CYS A 26 3.859 2.845 -8.432 1.00 0.00 H new ATOM 0 HA CYS A 26 1.742 4.334 -9.594 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.397 4.577 -7.063 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.137 5.731 -7.453 1.00 0.00 H new ATOM 321 N GLY A 27 2.629 6.555 -10.318 1.00 0.00 N ATOM 322 CA GLY A 27 3.197 7.741 -10.931 1.00 0.00 C ATOM 323 C GLY A 27 2.140 8.755 -11.320 1.00 0.00 C ATOM 324 O GLY A 27 0.949 8.445 -11.338 1.00 0.00 O ATOM 0 H GLY A 27 1.616 6.470 -10.405 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.901 8.202 -10.239 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.763 7.453 -11.817 1.00 0.00 H new ATOM 328 N SER A 28 2.575 9.972 -11.631 1.00 0.00 N ATOM 329 CA SER A 28 1.657 11.037 -12.017 1.00 0.00 C ATOM 330 C SER A 28 1.691 11.264 -13.525 1.00 0.00 C ATOM 331 O SER A 28 2.545 10.725 -14.226 1.00 0.00 O ATOM 332 CB SER A 28 2.011 12.334 -11.286 1.00 0.00 C ATOM 333 OG SER A 28 3.398 12.398 -11.003 1.00 0.00 O ATOM 0 H SER A 28 3.558 10.245 -11.623 1.00 0.00 H new ATOM 0 HA SER A 28 0.649 10.733 -11.736 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.721 13.190 -11.896 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.444 12.398 -10.357 1.00 0.00 H new ATOM 0 HG SER A 28 3.599 13.237 -10.537 1.00 0.00 H new ATOM 339 N GLY A 29 0.753 12.068 -14.017 1.00 0.00 N ATOM 340 CA GLY A 29 0.692 12.354 -15.439 1.00 0.00 C ATOM 341 C GLY A 29 -0.412 11.585 -16.138 1.00 0.00 C ATOM 342 O GLY A 29 -0.954 10.650 -15.551 1.00 0.00 O ATOM 0 H GLY A 29 0.034 12.526 -13.457 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.535 13.423 -15.585 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.649 12.107 -15.898 1.00 0.00 H new ATOM 346 N PRO A 30 -0.733 11.997 -17.393 1.00 0.00 N ATOM 347 CA PRO A 30 -1.777 11.333 -18.155 1.00 0.00 C ATOM 348 C PRO A 30 -1.295 9.981 -18.684 1.00 0.00 C ATOM 349 O PRO A 30 -2.080 9.101 -19.039 1.00 0.00 O ATOM 350 CB PRO A 30 -2.138 12.310 -19.262 1.00 0.00 C ATOM 351 CG PRO A 30 -0.970 13.278 -19.361 1.00 0.00 C ATOM 352 CD PRO A 30 -0.112 13.101 -18.119 1.00 0.00 C ATOM 0 HA PRO A 30 -2.652 11.096 -17.550 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.295 11.789 -20.207 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.064 12.837 -19.031 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.386 13.081 -20.260 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.330 14.304 -19.433 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.921 12.871 -18.381 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.094 14.010 -17.518 1.00 0.00 H new ATOM 360 N LYS A 31 0.024 9.834 -18.729 1.00 0.00 N ATOM 361 CA LYS A 31 0.641 8.602 -19.207 1.00 0.00 C ATOM 362 C LYS A 31 0.618 7.526 -18.126 1.00 0.00 C ATOM 363 O LYS A 31 0.970 6.373 -18.377 1.00 0.00 O ATOM 364 CB LYS A 31 2.083 8.867 -19.647 1.00 0.00 C ATOM 365 CG LYS A 31 2.196 9.838 -20.810 1.00 0.00 C ATOM 366 CD LYS A 31 2.691 9.145 -22.068 1.00 0.00 C ATOM 367 CE LYS A 31 4.211 9.115 -22.126 1.00 0.00 C ATOM 368 NZ LYS A 31 4.716 7.899 -22.821 1.00 0.00 N ATOM 0 H LYS A 31 0.687 10.553 -18.440 1.00 0.00 H new ATOM 0 HA LYS A 31 0.066 8.245 -20.062 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.646 9.260 -18.800 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.548 7.922 -19.927 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.224 10.292 -21.002 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.878 10.646 -20.546 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.304 8.126 -22.100 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.302 9.661 -22.946 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.572 10.005 -22.642 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.614 9.148 -21.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.756 7.916 -22.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.393 7.050 -22.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.353 7.880 -23.795 1.00 0.00 H new ATOM 382 N TYR A 32 0.201 7.910 -16.925 1.00 0.00 N ATOM 383 CA TYR A 32 0.132 6.978 -15.806 1.00 0.00 C ATOM 384 C TYR A 32 -1.297 6.852 -15.289 1.00 0.00 C ATOM 385 O TYR A 32 -1.706 5.794 -14.809 1.00 0.00 O ATOM 386 CB TYR A 32 1.056 7.436 -14.677 1.00 0.00 C ATOM 387 CG TYR A 32 2.525 7.245 -14.981 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.130 7.917 -16.036 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.309 6.393 -14.212 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.471 7.744 -16.318 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.651 6.215 -14.485 1.00 0.00 C ATOM 392 CZ TYR A 32 5.227 6.893 -15.540 1.00 0.00 C ATOM 393 OH TYR A 32 6.564 6.720 -15.816 1.00 0.00 O ATOM 0 H TYR A 32 -0.094 8.860 -16.701 1.00 0.00 H new ATOM 0 HA TYR A 32 0.458 6.000 -16.160 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.870 8.490 -14.472 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.807 6.886 -13.769 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.541 8.586 -16.646 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.861 5.861 -13.386 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.925 8.272 -17.143 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.246 5.550 -13.877 1.00 0.00 H new ATOM 0 HH TYR A 32 6.952 6.089 -15.174 1.00 0.00 H new ATOM 403 N CYS A 33 -2.055 7.939 -15.391 1.00 0.00 N ATOM 404 CA CYS A 33 -3.439 7.952 -14.934 1.00 0.00 C ATOM 405 C CYS A 33 -4.387 7.543 -16.058 1.00 0.00 C ATOM 406 O CYS A 33 -5.361 6.827 -15.833 1.00 0.00 O ATOM 407 CB CYS A 33 -3.814 9.343 -14.417 1.00 0.00 C ATOM 408 SG CYS A 33 -3.252 9.680 -12.718 1.00 0.00 S ATOM 0 H CYS A 33 -1.733 8.823 -15.786 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.534 7.231 -14.122 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.390 10.093 -15.084 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.897 9.455 -14.459 1.00 0.00 H new ATOM 413 N ALA A 34 -4.092 8.004 -17.270 1.00 0.00 N ATOM 414 CA ALA A 34 -4.916 7.684 -18.429 1.00 0.00 C ATOM 415 C ALA A 34 -4.424 6.416 -19.119 1.00 0.00 C ATOM 416 O ALA A 34 -4.059 6.438 -20.295 1.00 0.00 O ATOM 417 CB ALA A 34 -4.924 8.850 -19.408 1.00 0.00 C ATOM 0 H ALA A 34 -3.289 8.600 -17.474 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.934 7.506 -18.083 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.543 8.598 -20.269 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.329 9.735 -18.917 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.906 9.053 -19.740 1.00 0.00 H new ATOM 423 N HIS A 35 -4.417 5.311 -18.380 1.00 0.00 N ATOM 424 CA HIS A 35 -3.970 4.032 -18.921 1.00 0.00 C ATOM 425 C HIS A 35 -4.993 3.471 -19.904 1.00 0.00 C ATOM 426 O HIS A 35 -4.656 2.668 -20.775 1.00 0.00 O ATOM 427 CB HIS A 35 -3.730 3.032 -17.790 1.00 0.00 C ATOM 428 CG HIS A 35 -4.979 2.637 -17.064 1.00 0.00 C ATOM 429 ND1 HIS A 35 -5.531 3.392 -16.051 1.00 0.00 N ATOM 430 CD2 HIS A 35 -5.785 1.560 -17.211 1.00 0.00 C ATOM 431 CE1 HIS A 35 -6.622 2.796 -15.605 1.00 0.00 C ATOM 432 NE2 HIS A 35 -6.799 1.682 -16.293 1.00 0.00 N ATOM 0 H HIS A 35 -4.716 5.275 -17.405 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.034 4.198 -19.454 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.260 2.138 -18.200 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.027 3.464 -17.078 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.655 0.754 -17.919 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.261 3.158 -14.813 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.564 1.020 -16.163 1.00 0.00 H new TER 441 HIS A 35