USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 236 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 24 ASN : amide:sc= -0.852 K(o=-0.85,f=0.75) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 28 LYS NZ :NH3+ -153:sc= -0.511 (180deg=-1.78!) USER MOD Set 2.2: A 34 HIS : no HD1:sc= 0 X(o=-0.51,f=-0.52) USER MOD Set 3.1: A 4 CYS SG : rot -39:sc= -25.3! USER MOD Set 3.2: A 25 CYS SG : rot -163:sc= -28.6! USER MOD Single : A 7 ASN : amide:sc= -1.68 K(o=-1.7,f=-3.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.147 K(o=-0.15,f=-0.72) USER MOD Single : A 17 SER OG : rot -80:sc= 0.488 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.0526 X(o=-0.053,f=0) USER MOD Single : A 32 THR OG1 : rot -110:sc=-0.00708 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.687 3.355 -4.507 1.00 20.20 N ATOM 29 CA GLY A 3 4.908 4.098 -4.758 1.00 21.22 C ATOM 30 C GLY A 3 6.103 3.192 -4.978 1.00 61.14 C ATOM 31 O GLY A 3 6.232 2.153 -4.330 1.00 60.34 O ATOM 0 HA2 GLY A 3 4.770 4.732 -5.634 1.00 21.22 H new ATOM 0 HA3 GLY A 3 5.107 4.759 -3.914 1.00 21.22 H new ATOM 35 N CYS A 4 6.980 3.584 -5.897 1.00 14.42 N ATOM 36 CA CYS A 4 8.169 2.800 -6.204 1.00 24.13 C ATOM 37 C CYS A 4 8.990 3.465 -7.305 1.00 24.02 C ATOM 38 O CYS A 4 10.150 3.833 -7.113 1.00 74.31 O ATOM 39 CB CYS A 4 7.776 1.384 -6.630 1.00 44.10 C ATOM 40 SG CYS A 4 8.259 0.089 -5.443 1.00 13.22 S ATOM 0 H CYS A 4 6.888 4.441 -6.442 1.00 14.42 H new ATOM 0 HA CYS A 4 8.780 2.745 -5.303 1.00 24.13 H new ATOM 0 HB2 CYS A 4 6.696 1.346 -6.773 1.00 44.10 H new ATOM 0 HB3 CYS A 4 8.234 1.166 -7.595 1.00 44.10 H new ATOM 0 HG CYS A 4 9.431 0.365 -4.953 1.00 13.22 H new ATOM 45 N PRO A 5 8.376 3.624 -8.487 1.00 23.14 N ATOM 46 CA PRO A 5 9.031 4.246 -9.642 1.00 33.35 C ATOM 47 C PRO A 5 9.254 5.741 -9.446 1.00 12.45 C ATOM 48 O PRO A 5 10.335 6.259 -9.726 1.00 53.13 O ATOM 49 CB PRO A 5 8.044 3.998 -10.785 1.00 34.42 C ATOM 50 CG PRO A 5 6.720 3.852 -10.117 1.00 53.13 C ATOM 51 CD PRO A 5 6.995 3.209 -8.786 1.00 45.22 C ATOM 0 HA PRO A 5 10.023 3.832 -9.820 1.00 33.35 H new ATOM 0 HB2 PRO A 5 8.041 4.827 -11.493 1.00 34.42 H new ATOM 0 HB3 PRO A 5 8.305 3.101 -11.346 1.00 34.42 H new ATOM 0 HG2 PRO A 5 6.238 4.822 -9.990 1.00 53.13 H new ATOM 0 HG3 PRO A 5 6.047 3.238 -10.715 1.00 53.13 H new ATOM 0 HD2 PRO A 5 6.298 3.552 -8.022 1.00 45.22 H new ATOM 0 HD3 PRO A 5 6.903 2.124 -8.837 1.00 45.22 H new ATOM 59 N TRP A 6 8.226 6.430 -8.962 1.00 71.53 N ATOM 60 CA TRP A 6 8.311 7.867 -8.728 1.00 73.35 C ATOM 61 C TRP A 6 8.034 8.198 -7.266 1.00 74.42 C ATOM 62 O TRP A 6 8.610 9.133 -6.712 1.00 74.13 O ATOM 63 CB TRP A 6 7.322 8.610 -9.629 1.00 23.14 C ATOM 64 CG TRP A 6 6.163 7.765 -10.062 1.00 71.15 C ATOM 65 CD1 TRP A 6 6.039 7.086 -11.241 1.00 41.43 C ATOM 66 CD2 TRP A 6 4.964 7.511 -9.323 1.00 33.51 C ATOM 67 NE1 TRP A 6 4.835 6.426 -11.279 1.00 71.40 N ATOM 68 CE2 TRP A 6 4.157 6.669 -10.114 1.00 21.12 C ATOM 69 CE3 TRP A 6 4.494 7.910 -8.069 1.00 34.20 C ATOM 70 CZ2 TRP A 6 2.908 6.223 -9.690 1.00 61.43 C ATOM 71 CZ3 TRP A 6 3.254 7.466 -7.650 1.00 53.33 C ATOM 72 CH2 TRP A 6 2.473 6.629 -8.458 1.00 53.34 C ATOM 0 H TRP A 6 7.324 6.017 -8.724 1.00 71.53 H new ATOM 0 HA TRP A 6 9.324 8.190 -8.968 1.00 73.35 H new ATOM 0 HB2 TRP A 6 6.946 9.486 -9.100 1.00 23.14 H new ATOM 0 HB3 TRP A 6 7.848 8.973 -10.512 1.00 23.14 H new ATOM 0 HD1 TRP A 6 6.779 7.070 -12.028 1.00 41.43 H new ATOM 0 HE1 TRP A 6 4.500 5.848 -12.050 1.00 71.40 H new ATOM 0 HE3 TRP A 6 5.089 8.554 -7.438 1.00 34.20 H new ATOM 0 HZ2 TRP A 6 2.304 5.579 -10.312 1.00 61.43 H new ATOM 0 HZ3 TRP A 6 2.881 7.769 -6.683 1.00 53.33 H new ATOM 0 HH2 TRP A 6 1.509 6.298 -8.101 1.00 53.34 H new ATOM 83 N ASN A 7 7.148 7.424 -6.646 1.00 42.13 N ATOM 84 CA ASN A 7 6.795 7.636 -5.247 1.00 51.34 C ATOM 85 C ASN A 7 7.683 6.802 -4.329 1.00 45.44 C ATOM 86 O ASN A 7 7.310 6.497 -3.197 1.00 45.31 O ATOM 87 CB ASN A 7 5.325 7.283 -5.012 1.00 30.13 C ATOM 88 CG ASN A 7 4.446 8.513 -4.895 1.00 41.32 C ATOM 89 OD1 ASN A 7 4.799 9.590 -5.377 1.00 22.14 O ATOM 90 ND2 ASN A 7 3.294 8.359 -4.253 1.00 60.51 N ATOM 0 H ASN A 7 6.662 6.645 -7.090 1.00 42.13 H new ATOM 0 HA ASN A 7 6.951 8.689 -5.014 1.00 51.34 H new ATOM 0 HB2 ASN A 7 4.968 6.661 -5.833 1.00 30.13 H new ATOM 0 HB3 ASN A 7 5.238 6.690 -4.102 1.00 30.13 H new ATOM 0 HD21 ASN A 7 2.661 9.152 -4.143 1.00 60.51 H new ATOM 0 HD22 ASN A 7 3.042 7.448 -3.869 1.00 60.51 H new ATOM 97 N ALA A 8 8.861 6.438 -4.826 1.00 71.42 N ATOM 98 CA ALA A 8 9.804 5.642 -4.050 1.00 71.34 C ATOM 99 C ALA A 8 10.038 6.255 -2.674 1.00 42.32 C ATOM 100 O ALA A 8 10.266 5.542 -1.696 1.00 51.45 O ATOM 101 CB ALA A 8 11.121 5.504 -4.800 1.00 54.32 C ATOM 0 H ALA A 8 9.185 6.682 -5.762 1.00 71.42 H new ATOM 0 HA ALA A 8 9.374 4.651 -3.908 1.00 71.34 H new ATOM 0 HB1 ALA A 8 11.816 4.907 -4.209 1.00 54.32 H new ATOM 0 HB2 ALA A 8 10.945 5.013 -5.757 1.00 54.32 H new ATOM 0 HB3 ALA A 8 11.547 6.492 -4.972 1.00 54.32 H new ATOM 107 N TYR A 9 9.982 7.581 -2.605 1.00 74.43 N ATOM 108 CA TYR A 9 10.191 8.290 -1.349 1.00 11.21 C ATOM 109 C TYR A 9 9.259 7.761 -0.263 1.00 4.14 C ATOM 110 O TYR A 9 9.579 7.816 0.924 1.00 21.14 O ATOM 111 CB TYR A 9 9.966 9.791 -1.543 1.00 30.32 C ATOM 112 CG TYR A 9 11.068 10.648 -0.962 1.00 15.22 C ATOM 113 CD1 TYR A 9 12.385 10.498 -1.378 1.00 14.12 C ATOM 114 CD2 TYR A 9 10.791 11.609 0.003 1.00 53.43 C ATOM 115 CE1 TYR A 9 13.394 11.279 -0.849 1.00 61.10 C ATOM 116 CE2 TYR A 9 11.794 12.396 0.536 1.00 73.30 C ATOM 117 CZ TYR A 9 13.094 12.226 0.107 1.00 13.33 C ATOM 118 OH TYR A 9 14.096 13.007 0.635 1.00 3.14 O ATOM 0 H TYR A 9 9.794 8.186 -3.404 1.00 74.43 H new ATOM 0 HA TYR A 9 11.220 8.121 -1.033 1.00 11.21 H new ATOM 0 HB2 TYR A 9 9.877 10.002 -2.609 1.00 30.32 H new ATOM 0 HB3 TYR A 9 9.019 10.070 -1.082 1.00 30.32 H new ATOM 0 HD1 TYR A 9 12.624 9.758 -2.128 1.00 14.12 H new ATOM 0 HD2 TYR A 9 9.774 11.743 0.342 1.00 53.43 H new ATOM 0 HE1 TYR A 9 14.413 11.148 -1.183 1.00 61.10 H new ATOM 0 HE2 TYR A 9 11.562 13.140 1.284 1.00 73.30 H new ATOM 0 HH TYR A 9 13.716 13.624 1.295 1.00 3.14 H new ATOM 128 N GLU A 10 8.106 7.249 -0.679 1.00 72.45 N ATOM 129 CA GLU A 10 7.127 6.709 0.258 1.00 42.55 C ATOM 130 C GLU A 10 7.606 5.383 0.841 1.00 10.21 C ATOM 131 O GLU A 10 7.596 5.187 2.057 1.00 72.13 O ATOM 132 CB GLU A 10 5.777 6.516 -0.436 1.00 11.43 C ATOM 133 CG GLU A 10 4.766 5.753 0.403 1.00 14.53 C ATOM 134 CD GLU A 10 4.721 6.232 1.841 1.00 12.53 C ATOM 135 OE1 GLU A 10 4.598 7.456 2.056 1.00 0.31 O ATOM 136 OE2 GLU A 10 4.808 5.382 2.752 1.00 3.31 O ATOM 0 H GLU A 10 7.826 7.196 -1.658 1.00 72.45 H new ATOM 0 HA GLU A 10 7.010 7.423 1.073 1.00 42.55 H new ATOM 0 HB2 GLU A 10 5.364 7.493 -0.688 1.00 11.43 H new ATOM 0 HB3 GLU A 10 5.933 5.984 -1.375 1.00 11.43 H new ATOM 0 HG2 GLU A 10 3.777 5.858 -0.042 1.00 14.53 H new ATOM 0 HG3 GLU A 10 5.012 4.691 0.385 1.00 14.53 H new ATOM 143 N CYS A 11 8.024 4.475 -0.034 1.00 45.21 N ATOM 144 CA CYS A 11 8.506 3.167 0.392 1.00 62.22 C ATOM 145 C CYS A 11 9.867 3.284 1.073 1.00 35.55 C ATOM 146 O CYS A 11 10.251 2.424 1.867 1.00 73.14 O ATOM 147 CB CYS A 11 8.604 2.221 -0.807 1.00 34.02 C ATOM 148 SG CYS A 11 8.324 0.468 -0.396 1.00 12.54 S ATOM 0 H CYS A 11 8.039 4.621 -1.043 1.00 45.21 H new ATOM 0 HA CYS A 11 7.793 2.761 1.110 1.00 62.22 H new ATOM 0 HB2 CYS A 11 7.876 2.528 -1.559 1.00 34.02 H new ATOM 0 HB3 CYS A 11 9.591 2.324 -1.258 1.00 34.02 H new ATOM 153 N ASP A 12 10.590 4.352 0.759 1.00 52.42 N ATOM 154 CA ASP A 12 11.907 4.583 1.341 1.00 14.24 C ATOM 155 C ASP A 12 11.785 5.121 2.764 1.00 51.03 C ATOM 156 O ASP A 12 12.335 4.548 3.704 1.00 63.41 O ATOM 157 CB ASP A 12 12.705 5.562 0.479 1.00 12.32 C ATOM 158 CG ASP A 12 13.976 6.030 1.160 1.00 63.51 C ATOM 159 OD1 ASP A 12 15.001 5.323 1.054 1.00 34.52 O ATOM 160 OD2 ASP A 12 13.947 7.103 1.798 1.00 64.44 O ATOM 0 H ASP A 12 10.287 5.073 0.104 1.00 52.42 H new ATOM 0 HA ASP A 12 12.434 3.630 1.376 1.00 14.24 H new ATOM 0 HB2 ASP A 12 12.958 5.085 -0.468 1.00 12.32 H new ATOM 0 HB3 ASP A 12 12.083 6.426 0.244 1.00 12.32 H new ATOM 165 N ARG A 13 11.061 6.226 2.913 1.00 25.22 N ATOM 166 CA ARG A 13 10.870 6.842 4.220 1.00 13.34 C ATOM 167 C ARG A 13 10.235 5.858 5.198 1.00 23.52 C ATOM 168 O ARG A 13 10.368 6.001 6.414 1.00 20.00 O ATOM 169 CB ARG A 13 9.993 8.090 4.096 1.00 62.12 C ATOM 170 CG ARG A 13 8.514 7.781 3.930 1.00 42.24 C ATOM 171 CD ARG A 13 7.794 7.766 5.269 1.00 64.40 C ATOM 172 NE ARG A 13 6.981 8.962 5.467 1.00 1.31 N ATOM 173 CZ ARG A 13 6.015 9.052 6.374 1.00 10.44 C ATOM 174 NH1 ARG A 13 5.743 8.022 7.163 1.00 64.30 N ATOM 175 NH2 ARG A 13 5.319 10.175 6.495 1.00 55.45 N ATOM 0 H ARG A 13 10.598 6.712 2.145 1.00 25.22 H new ATOM 0 HA ARG A 13 11.849 7.129 4.604 1.00 13.34 H new ATOM 0 HB2 ARG A 13 10.129 8.709 4.983 1.00 62.12 H new ATOM 0 HB3 ARG A 13 10.331 8.678 3.242 1.00 62.12 H new ATOM 0 HG2 ARG A 13 8.057 8.525 3.278 1.00 42.24 H new ATOM 0 HG3 ARG A 13 8.396 6.814 3.441 1.00 42.24 H new ATOM 0 HD2 ARG A 13 7.159 6.882 5.329 1.00 64.40 H new ATOM 0 HD3 ARG A 13 8.526 7.688 6.073 1.00 64.40 H new ATOM 0 HE ARG A 13 7.165 9.773 4.876 1.00 1.31 H new ATOM 0 HH11 ARG A 13 6.276 7.157 7.075 1.00 64.30 H new ATOM 0 HH12 ARG A 13 5.000 8.094 7.859 1.00 64.30 H new ATOM 0 HH21 ARG A 13 5.526 10.971 5.891 1.00 55.45 H new ATOM 0 HH22 ARG A 13 4.577 10.243 7.192 1.00 55.45 H new ATOM 189 N HIS A 14 9.545 4.858 4.659 1.00 70.32 N ATOM 190 CA HIS A 14 8.890 3.849 5.484 1.00 72.34 C ATOM 191 C HIS A 14 9.898 3.152 6.393 1.00 53.02 C ATOM 192 O HIS A 14 9.632 2.926 7.574 1.00 51.32 O ATOM 193 CB HIS A 14 8.184 2.819 4.602 1.00 73.44 C ATOM 194 CG HIS A 14 7.597 1.674 5.369 1.00 2.25 C ATOM 195 ND1 HIS A 14 6.390 1.752 6.031 1.00 10.04 N ATOM 196 CD2 HIS A 14 8.058 0.419 5.577 1.00 22.33 C ATOM 197 CE1 HIS A 14 6.135 0.594 6.615 1.00 53.55 C ATOM 198 NE2 HIS A 14 7.131 -0.232 6.354 1.00 64.10 N ATOM 0 H HIS A 14 9.425 4.725 3.655 1.00 70.32 H new ATOM 0 HA HIS A 14 8.150 4.350 6.108 1.00 72.34 H new ATOM 0 HB2 HIS A 14 7.391 3.315 4.042 1.00 73.44 H new ATOM 0 HB3 HIS A 14 8.894 2.430 3.872 1.00 73.44 H new ATOM 0 HD2 HIS A 14 8.983 0.006 5.202 1.00 22.33 H new ATOM 0 HE1 HIS A 14 5.261 0.363 7.205 1.00 53.55 H new ATOM 0 HE2 HIS A 14 7.201 -1.197 6.677 1.00 64.10 H new ATOM 206 N CYS A 15 11.055 2.813 5.835 1.00 71.12 N ATOM 207 CA CYS A 15 12.103 2.141 6.594 1.00 74.22 C ATOM 208 C CYS A 15 13.047 3.155 7.233 1.00 62.23 C ATOM 209 O CYS A 15 13.596 2.916 8.308 1.00 3.24 O ATOM 210 CB CYS A 15 12.891 1.194 5.687 1.00 71.12 C ATOM 211 SG CYS A 15 11.872 -0.080 4.876 1.00 15.04 S ATOM 0 H CYS A 15 11.291 2.993 4.859 1.00 71.12 H new ATOM 0 HA CYS A 15 11.629 1.563 7.387 1.00 74.22 H new ATOM 0 HB2 CYS A 15 13.398 1.780 4.921 1.00 71.12 H new ATOM 0 HB3 CYS A 15 13.665 0.703 6.277 1.00 71.12 H new ATOM 216 N VAL A 16 13.231 4.288 6.562 1.00 25.23 N ATOM 217 CA VAL A 16 14.108 5.339 7.064 1.00 1.22 C ATOM 218 C VAL A 16 13.752 5.714 8.499 1.00 72.55 C ATOM 219 O VAL A 16 14.611 6.137 9.272 1.00 34.00 O ATOM 220 CB VAL A 16 14.034 6.600 6.183 1.00 41.03 C ATOM 221 CG1 VAL A 16 14.927 7.697 6.743 1.00 62.51 C ATOM 222 CG2 VAL A 16 14.417 6.270 4.748 1.00 23.21 C ATOM 0 H VAL A 16 12.785 4.501 5.670 1.00 25.23 H new ATOM 0 HA VAL A 16 15.123 4.944 7.036 1.00 1.22 H new ATOM 0 HB VAL A 16 13.007 6.964 6.187 1.00 41.03 H new ATOM 0 HG11 VAL A 16 14.861 8.580 6.107 1.00 62.51 H new ATOM 0 HG12 VAL A 16 14.602 7.951 7.752 1.00 62.51 H new ATOM 0 HG13 VAL A 16 15.959 7.347 6.772 1.00 62.51 H new ATOM 0 HG21 VAL A 16 14.359 7.172 4.139 1.00 23.21 H new ATOM 0 HG22 VAL A 16 15.435 5.880 4.723 1.00 23.21 H new ATOM 0 HG23 VAL A 16 13.732 5.521 4.352 1.00 23.21 H new ATOM 232 N SER A 17 12.479 5.554 8.847 1.00 21.02 N ATOM 233 CA SER A 17 12.008 5.878 10.188 1.00 14.44 C ATOM 234 C SER A 17 12.377 4.776 11.176 1.00 64.42 C ATOM 235 O SER A 17 12.746 5.047 12.319 1.00 65.14 O ATOM 236 CB SER A 17 10.492 6.086 10.183 1.00 51.23 C ATOM 237 OG SER A 17 9.863 5.229 9.245 1.00 2.43 O ATOM 0 H SER A 17 11.756 5.202 8.219 1.00 21.02 H new ATOM 0 HA SER A 17 12.494 6.802 10.503 1.00 14.44 H new ATOM 0 HB2 SER A 17 10.092 5.896 11.179 1.00 51.23 H new ATOM 0 HB3 SER A 17 10.265 7.124 9.941 1.00 51.23 H new ATOM 0 HG SER A 17 9.943 5.612 8.347 1.00 2.43 H new ATOM 243 N LYS A 18 12.275 3.529 10.726 1.00 4.44 N ATOM 244 CA LYS A 18 12.600 2.383 11.567 1.00 14.34 C ATOM 245 C LYS A 18 14.087 2.360 11.906 1.00 13.21 C ATOM 246 O LYS A 18 14.474 2.019 13.023 1.00 74.21 O ATOM 247 CB LYS A 18 12.205 1.082 10.866 1.00 63.24 C ATOM 248 CG LYS A 18 10.745 0.709 11.051 1.00 14.02 C ATOM 249 CD LYS A 18 9.899 1.166 9.874 1.00 33.34 C ATOM 250 CE LYS A 18 8.943 0.074 9.418 1.00 15.24 C ATOM 251 NZ LYS A 18 7.675 0.086 10.199 1.00 34.23 N ATOM 0 H LYS A 18 11.970 3.287 9.783 1.00 4.44 H new ATOM 0 HA LYS A 18 12.036 2.474 12.495 1.00 14.34 H new ATOM 0 HB2 LYS A 18 12.415 1.175 9.800 1.00 63.24 H new ATOM 0 HB3 LYS A 18 12.829 0.272 11.244 1.00 63.24 H new ATOM 0 HG2 LYS A 18 10.656 -0.371 11.166 1.00 14.02 H new ATOM 0 HG3 LYS A 18 10.367 1.160 11.969 1.00 14.02 H new ATOM 0 HD2 LYS A 18 9.332 2.054 10.155 1.00 33.34 H new ATOM 0 HD3 LYS A 18 10.549 1.451 9.047 1.00 33.34 H new ATOM 0 HE2 LYS A 18 8.719 0.206 8.359 1.00 15.24 H new ATOM 0 HE3 LYS A 18 9.425 -0.898 9.523 1.00 15.24 H new ATOM 0 HZ1 LYS A 18 7.050 -0.673 9.858 1.00 34.23 H new ATOM 0 HZ2 LYS A 18 7.886 -0.065 11.206 1.00 34.23 H new ATOM 0 HZ3 LYS A 18 7.202 1.004 10.079 1.00 34.23 H new ATOM 265 N GLY A 19 14.916 2.727 10.934 1.00 4.40 N ATOM 266 CA GLY A 19 16.351 2.743 11.150 1.00 63.20 C ATOM 267 C GLY A 19 17.130 2.404 9.894 1.00 3.54 C ATOM 268 O GLY A 19 18.154 3.024 9.605 1.00 41.02 O ATOM 0 H GLY A 19 14.620 3.013 10.001 1.00 4.40 H new ATOM 0 HA2 GLY A 19 16.651 3.729 11.505 1.00 63.20 H new ATOM 0 HA3 GLY A 19 16.605 2.031 11.935 1.00 63.20 H new ATOM 272 N TYR A 20 16.646 1.418 9.148 1.00 44.11 N ATOM 273 CA TYR A 20 17.307 0.995 7.919 1.00 54.45 C ATOM 274 C TYR A 20 17.559 2.186 6.999 1.00 71.04 C ATOM 275 O TYR A 20 17.023 3.274 7.210 1.00 51.54 O ATOM 276 CB TYR A 20 16.460 -0.052 7.194 1.00 34.43 C ATOM 277 CG TYR A 20 16.019 -1.194 8.083 1.00 54.24 C ATOM 278 CD1 TYR A 20 16.934 -2.128 8.552 1.00 11.13 C ATOM 279 CD2 TYR A 20 14.687 -1.339 8.451 1.00 0.13 C ATOM 280 CE1 TYR A 20 16.536 -3.173 9.363 1.00 14.25 C ATOM 281 CE2 TYR A 20 14.280 -2.380 9.263 1.00 0.32 C ATOM 282 CZ TYR A 20 15.208 -3.294 9.717 1.00 72.25 C ATOM 283 OH TYR A 20 14.806 -4.333 10.524 1.00 21.24 O ATOM 0 H TYR A 20 15.799 0.897 9.372 1.00 44.11 H new ATOM 0 HA TYR A 20 18.268 0.555 8.186 1.00 54.45 H new ATOM 0 HB2 TYR A 20 15.578 0.433 6.775 1.00 34.43 H new ATOM 0 HB3 TYR A 20 17.031 -0.454 6.357 1.00 34.43 H new ATOM 0 HD1 TYR A 20 17.975 -2.036 8.278 1.00 11.13 H new ATOM 0 HD2 TYR A 20 13.958 -0.626 8.096 1.00 0.13 H new ATOM 0 HE1 TYR A 20 17.260 -3.891 9.718 1.00 14.25 H new ATOM 0 HE2 TYR A 20 13.241 -2.478 9.541 1.00 0.32 H new ATOM 0 HH TYR A 20 13.840 -4.272 10.679 1.00 21.24 H new ATOM 293 N THR A 21 18.380 1.971 5.975 1.00 54.11 N ATOM 294 CA THR A 21 18.705 3.025 5.022 1.00 72.42 C ATOM 295 C THR A 21 17.461 3.497 4.278 1.00 34.43 C ATOM 296 O THR A 21 17.371 4.654 3.871 1.00 74.11 O ATOM 297 CB THR A 21 19.753 2.551 3.997 1.00 53.01 C ATOM 298 OG1 THR A 21 20.217 3.662 3.222 1.00 51.10 O ATOM 299 CG2 THR A 21 19.168 1.492 3.075 1.00 54.14 C ATOM 0 H THR A 21 18.832 1.076 5.785 1.00 54.11 H new ATOM 0 HA THR A 21 19.118 3.854 5.597 1.00 72.42 H new ATOM 0 HB THR A 21 20.590 2.113 4.542 1.00 53.01 H new ATOM 0 HG1 THR A 21 20.884 3.353 2.574 1.00 51.10 H new ATOM 0 HG21 THR A 21 19.926 1.173 2.360 1.00 54.14 H new ATOM 0 HG22 THR A 21 18.842 0.635 3.665 1.00 54.14 H new ATOM 0 HG23 THR A 21 18.315 1.908 2.538 1.00 54.14 H new ATOM 307 N GLY A 22 16.501 2.592 4.105 1.00 3.21 N ATOM 308 CA GLY A 22 15.274 2.936 3.411 1.00 41.11 C ATOM 309 C GLY A 22 14.742 1.791 2.573 1.00 74.21 C ATOM 310 O GLY A 22 15.511 0.999 2.031 1.00 63.22 O ATOM 0 H GLY A 22 16.552 1.628 4.433 1.00 3.21 H new ATOM 0 HA2 GLY A 22 14.519 3.231 4.139 1.00 41.11 H new ATOM 0 HA3 GLY A 22 15.453 3.799 2.770 1.00 41.11 H new ATOM 314 N GLY A 23 13.419 1.701 2.467 1.00 1.34 N ATOM 315 CA GLY A 23 12.807 0.640 1.689 1.00 1.15 C ATOM 316 C GLY A 23 12.686 0.994 0.220 1.00 25.44 C ATOM 317 O GLY A 23 12.013 1.958 -0.139 1.00 43.42 O ATOM 0 H GLY A 23 12.761 2.344 2.906 1.00 1.34 H new ATOM 0 HA2 GLY A 23 13.398 -0.270 1.793 1.00 1.15 H new ATOM 0 HA3 GLY A 23 11.817 0.424 2.090 1.00 1.15 H new ATOM 321 N ASN A 24 13.342 0.211 -0.631 1.00 2.33 N ATOM 322 CA ASN A 24 13.307 0.448 -2.069 1.00 41.53 C ATOM 323 C ASN A 24 12.743 -0.762 -2.807 1.00 30.24 C ATOM 324 O ASN A 24 12.661 -1.858 -2.251 1.00 75.23 O ATOM 325 CB ASN A 24 14.710 0.768 -2.589 1.00 23.21 C ATOM 326 CG ASN A 24 15.557 1.491 -1.560 1.00 24.25 C ATOM 327 OD1 ASN A 24 16.694 1.102 -1.291 1.00 30.44 O ATOM 328 ND2 ASN A 24 15.006 2.550 -0.978 1.00 32.41 N ATOM 0 H ASN A 24 13.904 -0.592 -0.349 1.00 2.33 H new ATOM 0 HA ASN A 24 12.654 1.301 -2.255 1.00 41.53 H new ATOM 0 HB2 ASN A 24 15.207 -0.158 -2.879 1.00 23.21 H new ATOM 0 HB3 ASN A 24 14.631 1.382 -3.486 1.00 23.21 H new ATOM 0 HD21 ASN A 24 15.528 3.076 -0.278 1.00 32.41 H new ATOM 0 HD22 ASN A 24 14.061 2.837 -1.232 1.00 32.41 H new ATOM 335 N CYS A 25 12.356 -0.557 -4.061 1.00 42.41 N ATOM 336 CA CYS A 25 11.800 -1.630 -4.876 1.00 51.10 C ATOM 337 C CYS A 25 12.825 -2.130 -5.890 1.00 55.45 C ATOM 338 O CYS A 25 13.403 -1.345 -6.642 1.00 51.40 O ATOM 339 CB CYS A 25 10.541 -1.148 -5.601 1.00 24.43 C ATOM 340 SG CYS A 25 9.363 -0.259 -4.533 1.00 71.42 S ATOM 0 H CYS A 25 12.417 0.344 -4.536 1.00 42.41 H new ATOM 0 HA CYS A 25 11.537 -2.456 -4.215 1.00 51.10 H new ATOM 0 HB2 CYS A 25 10.835 -0.494 -6.422 1.00 24.43 H new ATOM 0 HB3 CYS A 25 10.037 -2.008 -6.043 1.00 24.43 H new ATOM 0 HG CYS A 25 8.201 -0.211 -5.114 1.00 71.42 H new ATOM 345 N ARG A 26 13.043 -3.440 -5.906 1.00 23.44 N ATOM 346 CA ARG A 26 13.998 -4.045 -6.826 1.00 62.04 C ATOM 347 C ARG A 26 13.325 -5.113 -7.684 1.00 42.41 C ATOM 348 O ARG A 26 12.141 -5.401 -7.518 1.00 31.30 O ATOM 349 CB ARG A 26 15.167 -4.659 -6.053 1.00 15.12 C ATOM 350 CG ARG A 26 16.090 -3.628 -5.425 1.00 42.12 C ATOM 351 CD ARG A 26 17.386 -3.490 -6.209 1.00 72.13 C ATOM 352 NE ARG A 26 17.151 -3.440 -7.650 1.00 21.21 N ATOM 353 CZ ARG A 26 18.082 -3.717 -8.556 1.00 71.12 C ATOM 354 NH1 ARG A 26 19.303 -4.062 -8.173 1.00 23.22 N ATOM 355 NH2 ARG A 26 17.792 -3.650 -9.849 1.00 54.32 N ATOM 0 H ARG A 26 12.571 -4.104 -5.292 1.00 23.44 H new ATOM 0 HA ARG A 26 14.377 -3.261 -7.482 1.00 62.04 H new ATOM 0 HB2 ARG A 26 14.773 -5.307 -5.270 1.00 15.12 H new ATOM 0 HB3 ARG A 26 15.746 -5.290 -6.727 1.00 15.12 H new ATOM 0 HG2 ARG A 26 15.584 -2.663 -5.383 1.00 42.12 H new ATOM 0 HG3 ARG A 26 16.314 -3.916 -4.398 1.00 42.12 H new ATOM 0 HD2 ARG A 26 17.905 -2.585 -5.895 1.00 72.13 H new ATOM 0 HD3 ARG A 26 18.041 -4.330 -5.977 1.00 72.13 H new ATOM 0 HE ARG A 26 16.221 -3.178 -7.978 1.00 21.21 H new ATOM 0 HH11 ARG A 26 19.530 -4.115 -7.180 1.00 23.22 H new ATOM 0 HH12 ARG A 26 20.016 -4.274 -8.871 1.00 23.22 H new ATOM 0 HH21 ARG A 26 16.853 -3.386 -10.148 1.00 54.32 H new ATOM 0 HH22 ARG A 26 18.508 -3.863 -10.544 1.00 54.32 H new ATOM 369 N GLY A 27 14.090 -5.695 -8.603 1.00 33.42 N ATOM 370 CA GLY A 27 13.550 -6.724 -9.473 1.00 42.42 C ATOM 371 C GLY A 27 13.762 -8.120 -8.922 1.00 11.31 C ATOM 372 O GLY A 27 13.994 -9.065 -9.676 1.00 4.21 O ATOM 0 H GLY A 27 15.073 -5.473 -8.760 1.00 33.42 H new ATOM 0 HA2 GLY A 27 12.483 -6.551 -9.616 1.00 42.42 H new ATOM 0 HA3 GLY A 27 14.019 -6.649 -10.454 1.00 42.42 H new ATOM 376 N LYS A 28 13.683 -8.251 -7.602 1.00 62.01 N ATOM 377 CA LYS A 28 13.868 -9.541 -6.949 1.00 21.42 C ATOM 378 C LYS A 28 12.983 -10.607 -7.588 1.00 1.30 C ATOM 379 O LYS A 28 13.340 -11.785 -7.621 1.00 52.21 O ATOM 380 CB LYS A 28 13.553 -9.430 -5.455 1.00 53.04 C ATOM 381 CG LYS A 28 12.291 -8.639 -5.158 1.00 12.33 C ATOM 382 CD LYS A 28 12.614 -7.231 -4.686 1.00 33.05 C ATOM 383 CE LYS A 28 12.690 -7.156 -3.168 1.00 53.23 C ATOM 384 NZ LYS A 28 14.029 -6.702 -2.702 1.00 22.21 N ATOM 0 H LYS A 28 13.492 -7.479 -6.963 1.00 62.01 H new ATOM 0 HA LYS A 28 14.910 -9.836 -7.074 1.00 21.42 H new ATOM 0 HB2 LYS A 28 13.451 -10.432 -5.038 1.00 53.04 H new ATOM 0 HB3 LYS A 28 14.395 -8.959 -4.948 1.00 53.04 H new ATOM 0 HG2 LYS A 28 11.672 -8.590 -6.054 1.00 12.33 H new ATOM 0 HG3 LYS A 28 11.708 -9.155 -4.395 1.00 12.33 H new ATOM 0 HD2 LYS A 28 13.563 -6.911 -5.115 1.00 33.05 H new ATOM 0 HD3 LYS A 28 11.852 -6.541 -5.048 1.00 33.05 H new ATOM 0 HE2 LYS A 28 11.926 -6.472 -2.799 1.00 53.23 H new ATOM 0 HE3 LYS A 28 12.471 -8.136 -2.744 1.00 53.23 H new ATOM 0 HZ1 LYS A 28 14.212 -7.079 -1.750 1.00 22.21 H new ATOM 0 HZ2 LYS A 28 14.760 -7.046 -3.357 1.00 22.21 H new ATOM 0 HZ3 LYS A 28 14.052 -5.663 -2.673 1.00 22.21 H new ATOM 398 N ILE A 29 11.830 -10.185 -8.095 1.00 52.22 N ATOM 399 CA ILE A 29 10.896 -11.103 -8.736 1.00 1.24 C ATOM 400 C ILE A 29 10.031 -10.380 -9.762 1.00 12.30 C ATOM 401 O ILE A 29 9.772 -10.900 -10.847 1.00 41.45 O ATOM 402 CB ILE A 29 9.983 -11.788 -7.702 1.00 74.33 C ATOM 403 CG1 ILE A 29 9.439 -10.760 -6.708 1.00 61.12 C ATOM 404 CG2 ILE A 29 10.739 -12.889 -6.974 1.00 5.11 C ATOM 405 CD1 ILE A 29 8.547 -11.361 -5.644 1.00 62.04 C ATOM 0 H ILE A 29 11.520 -9.214 -8.075 1.00 52.22 H new ATOM 0 HA ILE A 29 11.494 -11.862 -9.240 1.00 1.24 H new ATOM 0 HB ILE A 29 9.140 -12.239 -8.226 1.00 74.33 H new ATOM 0 HG12 ILE A 29 10.276 -10.255 -6.226 1.00 61.12 H new ATOM 0 HG13 ILE A 29 8.879 -10.000 -7.253 1.00 61.12 H new ATOM 0 HG21 ILE A 29 10.080 -13.363 -6.247 1.00 5.11 H new ATOM 0 HG22 ILE A 29 11.081 -13.633 -7.694 1.00 5.11 H new ATOM 0 HG23 ILE A 29 11.599 -12.461 -6.459 1.00 5.11 H new ATOM 0 HD11 ILE A 29 8.198 -10.574 -4.975 1.00 62.04 H new ATOM 0 HD12 ILE A 29 7.691 -11.842 -6.116 1.00 62.04 H new ATOM 0 HD13 ILE A 29 9.109 -12.100 -5.073 1.00 62.04 H new ATOM 417 N ARG A 30 9.587 -9.177 -9.412 1.00 5.34 N ATOM 418 CA ARG A 30 8.752 -8.381 -10.303 1.00 34.24 C ATOM 419 C ARG A 30 8.461 -7.011 -9.697 1.00 22.24 C ATOM 420 O ARG A 30 7.303 -6.637 -9.512 1.00 65.02 O ATOM 421 CB ARG A 30 7.439 -9.111 -10.592 1.00 72.32 C ATOM 422 CG ARG A 30 6.854 -8.794 -11.959 1.00 12.34 C ATOM 423 CD ARG A 30 5.368 -9.113 -12.016 1.00 41.43 C ATOM 424 NE ARG A 30 5.105 -10.535 -11.814 1.00 43.11 N ATOM 425 CZ ARG A 30 3.940 -11.113 -12.085 1.00 43.20 C ATOM 426 NH1 ARG A 30 2.936 -10.394 -12.567 1.00 41.22 N ATOM 427 NH2 ARG A 30 3.778 -12.413 -11.874 1.00 43.22 N ATOM 0 H ARG A 30 9.792 -8.732 -8.517 1.00 5.34 H new ATOM 0 HA ARG A 30 9.295 -8.238 -11.237 1.00 34.24 H new ATOM 0 HB2 ARG A 30 7.607 -10.186 -10.518 1.00 72.32 H new ATOM 0 HB3 ARG A 30 6.711 -8.849 -9.825 1.00 72.32 H new ATOM 0 HG2 ARG A 30 7.010 -7.740 -12.187 1.00 12.34 H new ATOM 0 HG3 ARG A 30 7.380 -9.367 -12.723 1.00 12.34 H new ATOM 0 HD2 ARG A 30 4.844 -8.536 -11.254 1.00 41.43 H new ATOM 0 HD3 ARG A 30 4.968 -8.804 -12.982 1.00 41.43 H new ATOM 0 HE ARG A 30 5.857 -11.117 -11.444 1.00 43.11 H new ATOM 0 HH11 ARG A 30 3.057 -9.395 -12.731 1.00 41.22 H new ATOM 0 HH12 ARG A 30 2.043 -10.840 -12.774 1.00 41.22 H new ATOM 0 HH21 ARG A 30 4.548 -12.969 -11.503 1.00 43.22 H new ATOM 0 HH22 ARG A 30 2.883 -12.856 -12.082 1.00 43.22 H new ATOM 441 N GLN A 31 9.520 -6.269 -9.389 1.00 63.42 N ATOM 442 CA GLN A 31 9.378 -4.942 -8.803 1.00 2.11 C ATOM 443 C GLN A 31 8.714 -5.020 -7.432 1.00 74.34 C ATOM 444 O GLN A 31 7.564 -4.612 -7.263 1.00 70.32 O ATOM 445 CB GLN A 31 8.562 -4.037 -9.728 1.00 32.52 C ATOM 446 CG GLN A 31 9.014 -4.083 -11.178 1.00 64.43 C ATOM 447 CD GLN A 31 9.257 -2.704 -11.758 1.00 0.32 C ATOM 448 OE1 GLN A 31 10.325 -2.426 -12.304 1.00 70.45 O ATOM 449 NE2 GLN A 31 8.264 -1.829 -11.641 1.00 64.55 N ATOM 0 H GLN A 31 10.485 -6.564 -9.536 1.00 63.42 H new ATOM 0 HA GLN A 31 10.375 -4.519 -8.680 1.00 2.11 H new ATOM 0 HB2 GLN A 31 7.513 -4.328 -9.674 1.00 32.52 H new ATOM 0 HB3 GLN A 31 8.627 -3.010 -9.368 1.00 32.52 H new ATOM 0 HG2 GLN A 31 9.930 -4.670 -11.251 1.00 64.43 H new ATOM 0 HG3 GLN A 31 8.259 -4.596 -11.774 1.00 64.43 H new ATOM 0 HE21 GLN A 31 7.395 -2.102 -11.181 1.00 64.55 H new ATOM 0 HE22 GLN A 31 8.370 -0.885 -12.011 1.00 64.55 H new ATOM 458 N THR A 32 9.444 -5.548 -6.455 1.00 62.00 N ATOM 459 CA THR A 32 8.925 -5.682 -5.100 1.00 4.43 C ATOM 460 C THR A 32 9.684 -4.783 -4.130 1.00 31.25 C ATOM 461 O THR A 32 10.899 -4.620 -4.240 1.00 5.24 O ATOM 462 CB THR A 32 9.011 -7.138 -4.606 1.00 71.34 C ATOM 463 OG1 THR A 32 8.536 -8.028 -5.623 1.00 25.41 O ATOM 464 CG2 THR A 32 8.194 -7.329 -3.337 1.00 43.31 C ATOM 0 H THR A 32 10.397 -5.890 -6.577 1.00 62.00 H new ATOM 0 HA THR A 32 7.879 -5.378 -5.131 1.00 4.43 H new ATOM 0 HB THR A 32 10.054 -7.362 -4.384 1.00 71.34 H new ATOM 0 HG1 THR A 32 7.681 -8.418 -5.344 1.00 25.41 H new ATOM 0 HG21 THR A 32 8.270 -8.365 -3.008 1.00 43.31 H new ATOM 0 HG22 THR A 32 8.575 -6.671 -2.556 1.00 43.31 H new ATOM 0 HG23 THR A 32 7.150 -7.088 -3.537 1.00 43.31 H new ATOM 472 N CYS A 33 8.960 -4.203 -3.179 1.00 12.44 N ATOM 473 CA CYS A 33 9.564 -3.320 -2.188 1.00 22.32 C ATOM 474 C CYS A 33 10.244 -4.126 -1.085 1.00 22.13 C ATOM 475 O CYS A 33 9.775 -5.200 -0.706 1.00 12.44 O ATOM 476 CB CYS A 33 8.505 -2.398 -1.582 1.00 34.14 C ATOM 477 SG CYS A 33 8.789 -0.627 -1.901 1.00 60.55 S ATOM 0 H CYS A 33 7.953 -4.329 -3.073 1.00 12.44 H new ATOM 0 HA CYS A 33 10.319 -2.714 -2.690 1.00 22.32 H new ATOM 0 HB2 CYS A 33 7.528 -2.675 -1.978 1.00 34.14 H new ATOM 0 HB3 CYS A 33 8.470 -2.561 -0.505 1.00 34.14 H new ATOM 482 N HIS A 34 11.353 -3.601 -0.573 1.00 51.52 N ATOM 483 CA HIS A 34 12.098 -4.270 0.487 1.00 33.03 C ATOM 484 C HIS A 34 13.002 -3.285 1.221 1.00 0.45 C ATOM 485 O HIS A 34 13.403 -2.261 0.666 1.00 21.40 O ATOM 486 CB HIS A 34 12.932 -5.413 -0.090 1.00 65.34 C ATOM 487 CG HIS A 34 13.153 -6.540 0.872 1.00 52.31 C ATOM 488 ND1 HIS A 34 12.271 -7.590 1.016 1.00 50.11 N ATOM 489 CD2 HIS A 34 14.164 -6.777 1.740 1.00 35.23 C ATOM 490 CE1 HIS A 34 12.729 -8.424 1.933 1.00 52.25 C ATOM 491 NE2 HIS A 34 13.876 -7.954 2.387 1.00 3.25 N ATOM 0 H HIS A 34 11.755 -2.714 -0.875 1.00 51.52 H new ATOM 0 HA HIS A 34 11.381 -4.678 1.199 1.00 33.03 H new ATOM 0 HB2 HIS A 34 12.437 -5.799 -0.981 1.00 65.34 H new ATOM 0 HB3 HIS A 34 13.899 -5.022 -0.407 1.00 65.34 H new ATOM 0 HD2 HIS A 34 15.034 -6.157 1.895 1.00 35.23 H new ATOM 0 HE1 HIS A 34 12.247 -9.335 2.256 1.00 52.25 H new ATOM 0 HE2 HIS A 34 14.455 -8.394 3.103 1.00 3.25 H new ATOM 499 N CYS A 35 13.319 -3.599 2.473 1.00 71.30 N ATOM 500 CA CYS A 35 14.175 -2.742 3.284 1.00 35.03 C ATOM 501 C CYS A 35 15.603 -3.277 3.320 1.00 44.42 C ATOM 502 O CYS A 35 15.835 -4.438 3.657 1.00 13.00 O ATOM 503 CB CYS A 35 13.623 -2.635 4.707 1.00 33.43 C ATOM 504 SG CYS A 35 12.080 -1.675 4.837 1.00 42.04 S ATOM 0 H CYS A 35 12.995 -4.442 2.948 1.00 71.30 H new ATOM 0 HA CYS A 35 14.188 -1.751 2.831 1.00 35.03 H new ATOM 0 HB2 CYS A 35 13.447 -3.639 5.093 1.00 33.43 H new ATOM 0 HB3 CYS A 35 14.379 -2.176 5.345 1.00 33.43 H new ATOM 509 N TYR A 36 16.558 -2.421 2.970 1.00 33.40 N ATOM 510 CA TYR A 36 17.964 -2.807 2.960 1.00 73.55 C ATOM 511 C TYR A 36 18.864 -1.582 2.840 1.00 43.12 C ATOM 512 O TYR A 36 20.050 -1.637 3.160 1.00 22.55 O ATOM 513 CB TYR A 36 18.241 -3.772 1.805 1.00 34.55 C ATOM 514 CG TYR A 36 18.262 -3.104 0.449 1.00 31.33 C ATOM 515 CD1 TYR A 36 17.133 -2.469 -0.052 1.00 13.31 C ATOM 516 CD2 TYR A 36 19.412 -3.108 -0.331 1.00 0.25 C ATOM 517 CE1 TYR A 36 17.148 -1.858 -1.291 1.00 14.23 C ATOM 518 CE2 TYR A 36 19.437 -2.498 -1.570 1.00 35.01 C ATOM 519 CZ TYR A 36 18.302 -1.875 -2.046 1.00 12.12 C ATOM 520 OH TYR A 36 18.321 -1.266 -3.280 1.00 21.12 O ATOM 0 H TYR A 36 16.384 -1.456 2.690 1.00 33.40 H new ATOM 0 HA TYR A 36 18.184 -3.306 3.903 1.00 73.55 H new ATOM 0 HB2 TYR A 36 19.200 -4.262 1.974 1.00 34.55 H new ATOM 0 HB3 TYR A 36 17.480 -4.552 1.804 1.00 34.55 H new ATOM 0 HD1 TYR A 36 16.228 -2.453 0.537 1.00 13.31 H new ATOM 0 HD2 TYR A 36 20.302 -3.597 0.038 1.00 0.25 H new ATOM 0 HE1 TYR A 36 16.261 -1.370 -1.666 1.00 14.23 H new ATOM 0 HE2 TYR A 36 20.340 -2.509 -2.163 1.00 35.01 H new ATOM 0 HH TYR A 36 19.209 -1.367 -3.681 1.00 21.12 H new