USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 286 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= -6.67! C(o=-7.4!,f=-10!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.779 USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.681 X(o=-0.68,f=-0.41) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.121 (180deg=-0.618) USER MOD Single : A 17 THR OG1 : rot 150:sc= -0.642 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -115:sc= -0.109 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0275 USER MOD Single : A 32 SER OG : rot 31:sc= 0.126 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0954 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.161 -2.865 -2.836 1.00 0.00 N ATOM 2 CA GLY A 1 -11.227 -1.424 -3.006 1.00 0.00 C ATOM 3 C GLY A 1 -9.859 -0.798 -3.183 1.00 0.00 C ATOM 4 O GLY A 1 -9.303 -0.229 -2.243 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.122 -3.245 -2.719 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.719 -3.294 -3.674 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.595 -3.090 -1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.844 -1.192 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.716 -0.981 -2.139 1.00 0.00 H new ATOM 8 N SER A 2 -9.312 -0.903 -4.390 1.00 0.00 N ATOM 9 CA SER A 2 -7.997 -0.346 -4.685 1.00 0.00 C ATOM 10 C SER A 2 -6.922 -1.008 -3.827 1.00 0.00 C ATOM 11 O SER A 2 -6.027 -0.339 -3.309 1.00 0.00 O ATOM 12 CB SER A 2 -7.995 1.165 -4.449 1.00 0.00 C ATOM 13 OG SER A 2 -8.985 1.805 -5.236 1.00 0.00 O ATOM 0 H SER A 2 -9.759 -1.369 -5.180 1.00 0.00 H new ATOM 0 HA SER A 2 -7.773 -0.543 -5.733 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.175 1.372 -3.394 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.014 1.573 -4.691 1.00 0.00 H new ATOM 0 HG SER A 2 -8.965 2.770 -5.066 1.00 0.00 H new ATOM 19 N SER A 3 -7.018 -2.326 -3.682 1.00 0.00 N ATOM 20 CA SER A 3 -6.056 -3.078 -2.885 1.00 0.00 C ATOM 21 C SER A 3 -4.856 -3.492 -3.730 1.00 0.00 C ATOM 22 O SER A 3 -3.710 -3.380 -3.297 1.00 0.00 O ATOM 23 CB SER A 3 -6.722 -4.317 -2.282 1.00 0.00 C ATOM 24 OG SER A 3 -7.914 -3.974 -1.596 1.00 0.00 O ATOM 0 H SER A 3 -7.751 -2.894 -4.106 1.00 0.00 H new ATOM 0 HA SER A 3 -5.705 -2.433 -2.079 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.947 -5.033 -3.072 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.032 -4.807 -1.595 1.00 0.00 H new ATOM 0 HG SER A 3 -8.321 -4.783 -1.222 1.00 0.00 H new ATOM 30 N GLY A 4 -5.129 -3.972 -4.939 1.00 0.00 N ATOM 31 CA GLY A 4 -4.061 -4.397 -5.827 1.00 0.00 C ATOM 32 C GLY A 4 -4.541 -5.367 -6.888 1.00 0.00 C ATOM 33 O GLY A 4 -4.826 -6.529 -6.595 1.00 0.00 O ATOM 0 H GLY A 4 -6.070 -4.074 -5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.624 -3.523 -6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.271 -4.866 -5.241 1.00 0.00 H new ATOM 37 N SER A 5 -4.633 -4.890 -8.126 1.00 0.00 N ATOM 38 CA SER A 5 -5.087 -5.722 -9.234 1.00 0.00 C ATOM 39 C SER A 5 -3.904 -6.371 -9.946 1.00 0.00 C ATOM 40 O SER A 5 -3.941 -7.555 -10.280 1.00 0.00 O ATOM 41 CB SER A 5 -5.900 -4.888 -10.226 1.00 0.00 C ATOM 42 OG SER A 5 -5.169 -3.752 -10.655 1.00 0.00 O ATOM 0 H SER A 5 -4.399 -3.932 -8.386 1.00 0.00 H new ATOM 0 HA SER A 5 -5.721 -6.510 -8.828 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.167 -5.500 -11.088 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.833 -4.570 -9.760 1.00 0.00 H new ATOM 0 HG SER A 5 -5.709 -3.236 -11.290 1.00 0.00 H new ATOM 48 N SER A 6 -2.857 -5.586 -10.175 1.00 0.00 N ATOM 49 CA SER A 6 -1.664 -6.083 -10.851 1.00 0.00 C ATOM 50 C SER A 6 -1.111 -7.316 -10.143 1.00 0.00 C ATOM 51 O SER A 6 -0.820 -8.330 -10.776 1.00 0.00 O ATOM 52 CB SER A 6 -0.594 -4.991 -10.908 1.00 0.00 C ATOM 53 OG SER A 6 0.340 -5.246 -11.944 1.00 0.00 O ATOM 0 H SER A 6 -2.810 -4.604 -9.903 1.00 0.00 H new ATOM 0 HA SER A 6 -1.942 -6.364 -11.867 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.067 -4.022 -11.070 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.075 -4.936 -9.951 1.00 0.00 H new ATOM 0 HG SER A 6 1.012 -4.533 -11.961 1.00 0.00 H new ATOM 59 N GLY A 7 -0.970 -7.220 -8.824 1.00 0.00 N ATOM 60 CA GLY A 7 -0.453 -8.334 -8.051 1.00 0.00 C ATOM 61 C GLY A 7 0.091 -7.901 -6.704 1.00 0.00 C ATOM 62 O GLY A 7 -0.651 -7.404 -5.856 1.00 0.00 O ATOM 0 H GLY A 7 -1.204 -6.391 -8.278 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.246 -9.067 -7.901 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.336 -8.829 -8.616 1.00 0.00 H new ATOM 66 N THR A 8 1.391 -8.092 -6.504 1.00 0.00 N ATOM 67 CA THR A 8 2.033 -7.721 -5.249 1.00 0.00 C ATOM 68 C THR A 8 1.923 -6.221 -4.997 1.00 0.00 C ATOM 69 O THR A 8 2.029 -5.418 -5.923 1.00 0.00 O ATOM 70 CB THR A 8 3.520 -8.123 -5.238 1.00 0.00 C ATOM 71 OG1 THR A 8 3.651 -9.523 -5.514 1.00 0.00 O ATOM 72 CG2 THR A 8 4.158 -7.805 -3.895 1.00 0.00 C ATOM 0 H THR A 8 2.020 -8.501 -7.195 1.00 0.00 H new ATOM 0 HA THR A 8 1.512 -8.259 -4.457 1.00 0.00 H new ATOM 0 HB THR A 8 4.033 -7.550 -6.010 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.599 -9.770 -5.507 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.208 -8.098 -3.912 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.083 -6.735 -3.701 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.641 -8.354 -3.108 1.00 0.00 H new ATOM 80 N GLU A 9 1.710 -5.851 -3.738 1.00 0.00 N ATOM 81 CA GLU A 9 1.584 -4.447 -3.366 1.00 0.00 C ATOM 82 C GLU A 9 2.951 -3.768 -3.337 1.00 0.00 C ATOM 83 O GLU A 9 3.982 -4.419 -3.505 1.00 0.00 O ATOM 84 CB GLU A 9 0.909 -4.317 -2.000 1.00 0.00 C ATOM 85 CG GLU A 9 1.641 -5.047 -0.886 1.00 0.00 C ATOM 86 CD GLU A 9 0.721 -5.455 0.248 1.00 0.00 C ATOM 87 OE1 GLU A 9 -0.260 -4.726 0.507 1.00 0.00 O ATOM 88 OE2 GLU A 9 0.979 -6.503 0.876 1.00 0.00 O ATOM 0 H GLU A 9 1.621 -6.504 -2.959 1.00 0.00 H new ATOM 0 HA GLU A 9 0.967 -3.952 -4.116 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.832 -3.261 -1.741 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.108 -4.703 -2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.124 -5.935 -1.295 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.431 -4.406 -0.495 1.00 0.00 H new ATOM 95 N GLU A 10 2.949 -2.456 -3.122 1.00 0.00 N ATOM 96 CA GLU A 10 4.189 -1.689 -3.072 1.00 0.00 C ATOM 97 C GLU A 10 4.675 -1.536 -1.634 1.00 0.00 C ATOM 98 O GLU A 10 4.021 -1.989 -0.695 1.00 0.00 O ATOM 99 CB GLU A 10 3.987 -0.311 -3.705 1.00 0.00 C ATOM 100 CG GLU A 10 3.456 -0.366 -5.128 1.00 0.00 C ATOM 101 CD GLU A 10 4.475 -0.912 -6.110 1.00 0.00 C ATOM 102 OE1 GLU A 10 5.255 -0.109 -6.663 1.00 0.00 O ATOM 103 OE2 GLU A 10 4.491 -2.142 -6.324 1.00 0.00 O ATOM 0 H GLU A 10 2.104 -1.903 -2.980 1.00 0.00 H new ATOM 0 HA GLU A 10 4.947 -2.232 -3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.295 0.264 -3.090 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.937 0.224 -3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.562 -0.989 -5.154 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.157 0.635 -5.439 1.00 0.00 H new ATOM 110 N ILE A 11 5.827 -0.893 -1.472 1.00 0.00 N ATOM 111 CA ILE A 11 6.402 -0.679 -0.149 1.00 0.00 C ATOM 112 C ILE A 11 5.676 0.441 0.590 1.00 0.00 C ATOM 113 O ILE A 11 6.095 0.858 1.669 1.00 0.00 O ATOM 114 CB ILE A 11 7.900 -0.335 -0.235 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.607 -1.278 -1.212 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.542 -0.413 1.142 1.00 0.00 C ATOM 117 CD1 ILE A 11 9.795 -0.650 -1.905 1.00 0.00 C ATOM 0 H ILE A 11 6.380 -0.512 -2.239 1.00 0.00 H new ATOM 0 HA ILE A 11 6.284 -1.612 0.402 1.00 0.00 H new ATOM 0 HB ILE A 11 8.002 0.685 -0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.939 -2.165 -0.672 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.892 -1.611 -1.964 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.601 -0.167 1.064 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.053 0.295 1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.432 -1.423 1.538 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.247 -1.375 -2.582 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.467 0.221 -2.473 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.529 -0.342 -1.161 1.00 0.00 H new ATOM 129 N TRP A 12 4.586 0.921 0.002 1.00 0.00 N ATOM 130 CA TRP A 12 3.801 1.992 0.606 1.00 0.00 C ATOM 131 C TRP A 12 2.865 1.442 1.677 1.00 0.00 C ATOM 132 O TRP A 12 2.563 0.249 1.698 1.00 0.00 O ATOM 133 CB TRP A 12 2.996 2.728 -0.466 1.00 0.00 C ATOM 134 CG TRP A 12 3.850 3.497 -1.427 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.689 2.981 -2.372 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.949 4.921 -1.535 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.304 3.998 -3.061 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.866 5.199 -2.567 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.351 5.990 -0.861 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.199 6.499 -2.939 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.682 7.279 -1.231 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.598 7.525 -2.263 1.00 0.00 C ATOM 0 H TRP A 12 4.226 0.586 -0.892 1.00 0.00 H new ATOM 0 HA TRP A 12 4.489 2.693 1.078 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.398 2.005 -1.021 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.300 3.413 0.019 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.846 1.928 -2.552 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.978 3.879 -3.818 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.643 5.811 -0.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.906 6.690 -3.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.227 8.112 -0.716 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.834 8.545 -2.530 1.00 0.00 H new ATOM 153 N VAL A 13 2.409 2.320 2.565 1.00 0.00 N ATOM 154 CA VAL A 13 1.505 1.923 3.637 1.00 0.00 C ATOM 155 C VAL A 13 0.092 2.438 3.386 1.00 0.00 C ATOM 156 O VAL A 13 -0.094 3.509 2.810 1.00 0.00 O ATOM 157 CB VAL A 13 1.992 2.441 5.003 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.195 1.805 6.132 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.480 2.173 5.174 1.00 0.00 C ATOM 0 H VAL A 13 2.651 3.311 2.563 1.00 0.00 H new ATOM 0 HA VAL A 13 1.494 0.833 3.652 1.00 0.00 H new ATOM 0 HB VAL A 13 1.832 3.519 5.041 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.554 2.184 7.089 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.140 2.052 6.017 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.319 0.723 6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.808 2.545 6.145 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.666 1.101 5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.034 2.681 4.385 1.00 0.00 H new ATOM 169 N GLU A 14 -0.900 1.668 3.820 1.00 0.00 N ATOM 170 CA GLU A 14 -2.296 2.047 3.641 1.00 0.00 C ATOM 171 C GLU A 14 -2.798 2.853 4.836 1.00 0.00 C ATOM 172 O GLU A 14 -2.755 2.388 5.973 1.00 0.00 O ATOM 173 CB GLU A 14 -3.165 0.803 3.450 1.00 0.00 C ATOM 174 CG GLU A 14 -4.517 1.096 2.820 1.00 0.00 C ATOM 175 CD GLU A 14 -5.196 -0.151 2.289 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.877 -0.837 3.079 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.046 -0.443 1.083 1.00 0.00 O ATOM 0 H GLU A 14 -0.763 0.778 4.298 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.365 2.670 2.749 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.629 0.088 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.320 0.326 4.418 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.163 1.570 3.559 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.387 1.809 2.006 1.00 0.00 H new ATOM 184 N ASN A 15 -3.274 4.064 4.567 1.00 0.00 N ATOM 185 CA ASN A 15 -3.783 4.937 5.620 1.00 0.00 C ATOM 186 C ASN A 15 -4.992 5.730 5.131 1.00 0.00 C ATOM 187 O ASN A 15 -5.342 5.687 3.951 1.00 0.00 O ATOM 188 CB ASN A 15 -2.688 5.894 6.092 1.00 0.00 C ATOM 189 CG ASN A 15 -1.399 5.172 6.435 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.284 4.551 7.491 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.420 5.254 5.541 1.00 0.00 N ATOM 0 H ASN A 15 -3.318 4.464 3.630 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.094 4.312 6.457 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.492 6.631 5.313 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.039 6.441 6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.472 4.791 5.717 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.560 5.780 4.678 1.00 0.00 H new ATOM 198 N LYS A 16 -5.625 6.455 6.046 1.00 0.00 N ATOM 199 CA LYS A 16 -6.794 7.260 5.710 1.00 0.00 C ATOM 200 C LYS A 16 -6.732 8.621 6.396 1.00 0.00 C ATOM 201 O LYS A 16 -6.679 8.708 7.624 1.00 0.00 O ATOM 202 CB LYS A 16 -8.076 6.530 6.116 1.00 0.00 C ATOM 203 CG LYS A 16 -9.340 7.334 5.862 1.00 0.00 C ATOM 204 CD LYS A 16 -9.950 7.001 4.511 1.00 0.00 C ATOM 205 CE LYS A 16 -10.979 5.888 4.623 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.148 6.294 5.452 1.00 0.00 N ATOM 0 H LYS A 16 -5.348 6.502 7.027 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.799 7.416 4.631 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.138 5.589 5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.022 6.279 7.175 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.066 7.132 6.650 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.110 8.399 5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.420 7.892 4.093 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.163 6.702 3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.320 5.608 3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.513 5.005 5.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.984 5.745 5.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.941 6.114 6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.336 7.307 5.314 1.00 0.00 H new ATOM 220 N THR A 17 -6.740 9.683 5.597 1.00 0.00 N ATOM 221 CA THR A 17 -6.685 11.040 6.128 1.00 0.00 C ATOM 222 C THR A 17 -7.757 11.259 7.189 1.00 0.00 C ATOM 223 O THR A 17 -8.787 10.586 7.213 1.00 0.00 O ATOM 224 CB THR A 17 -6.862 12.087 5.011 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.208 12.061 4.525 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.897 11.823 3.865 1.00 0.00 C ATOM 0 H THR A 17 -6.784 9.630 4.579 1.00 0.00 H new ATOM 0 HA THR A 17 -5.701 11.164 6.580 1.00 0.00 H new ATOM 0 HB THR A 17 -6.646 13.071 5.427 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.460 12.955 4.212 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.040 12.574 3.088 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.872 11.873 4.233 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.086 10.833 3.451 1.00 0.00 H new ATOM 234 N PRO A 18 -7.512 12.223 8.089 1.00 0.00 N ATOM 235 CA PRO A 18 -8.446 12.554 9.169 1.00 0.00 C ATOM 236 C PRO A 18 -9.715 13.223 8.652 1.00 0.00 C ATOM 237 O PRO A 18 -10.543 13.691 9.434 1.00 0.00 O ATOM 238 CB PRO A 18 -7.647 13.524 10.043 1.00 0.00 C ATOM 239 CG PRO A 18 -6.650 14.133 9.119 1.00 0.00 C ATOM 240 CD PRO A 18 -6.303 13.065 8.120 1.00 0.00 C ATOM 0 HA PRO A 18 -8.789 11.665 9.699 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.293 14.283 10.484 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.158 13.004 10.866 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.063 15.011 8.623 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.764 14.461 9.663 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.082 13.488 7.140 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.425 12.497 8.427 1.00 0.00 H new ATOM 248 N ASP A 19 -9.862 13.263 7.333 1.00 0.00 N ATOM 249 CA ASP A 19 -11.032 13.874 6.712 1.00 0.00 C ATOM 250 C ASP A 19 -11.915 12.815 6.059 1.00 0.00 C ATOM 251 O ASP A 19 -13.107 13.032 5.845 1.00 0.00 O ATOM 252 CB ASP A 19 -10.603 14.910 5.673 1.00 0.00 C ATOM 253 CG ASP A 19 -9.961 16.131 6.303 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.683 16.907 6.965 1.00 0.00 O ATOM 255 OD2 ASP A 19 -8.736 16.309 6.135 1.00 0.00 O ATOM 0 H ASP A 19 -9.186 12.880 6.672 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.608 14.372 7.492 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.900 14.452 4.977 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.472 15.219 5.092 1.00 0.00 H new ATOM 260 N GLY A 20 -11.321 11.669 5.742 1.00 0.00 N ATOM 261 CA GLY A 20 -12.067 10.594 5.114 1.00 0.00 C ATOM 262 C GLY A 20 -11.583 10.295 3.709 1.00 0.00 C ATOM 263 O GLY A 20 -12.378 10.216 2.773 1.00 0.00 O ATOM 0 H GLY A 20 -10.336 11.466 5.909 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.983 9.694 5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.124 10.860 5.082 1.00 0.00 H new ATOM 267 N LYS A 21 -10.272 10.127 3.560 1.00 0.00 N ATOM 268 CA LYS A 21 -9.681 9.835 2.260 1.00 0.00 C ATOM 269 C LYS A 21 -8.498 8.882 2.402 1.00 0.00 C ATOM 270 O LYS A 21 -7.504 9.203 3.052 1.00 0.00 O ATOM 271 CB LYS A 21 -9.228 11.128 1.580 1.00 0.00 C ATOM 272 CG LYS A 21 -10.375 11.962 1.034 1.00 0.00 C ATOM 273 CD LYS A 21 -10.829 13.010 2.036 1.00 0.00 C ATOM 274 CE LYS A 21 -10.077 14.320 1.853 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.778 15.235 0.911 1.00 0.00 N ATOM 0 H LYS A 21 -9.599 10.188 4.324 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.441 9.355 1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.663 11.726 2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.549 10.881 0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.063 12.451 0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.212 11.311 0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.899 13.185 1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.673 12.638 3.049 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.963 14.811 2.819 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.074 14.114 1.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.234 16.116 0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.864 14.777 -0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.726 15.453 1.279 1.00 0.00 H new ATOM 289 N VAL A 22 -8.614 7.708 1.790 1.00 0.00 N ATOM 290 CA VAL A 22 -7.552 6.709 1.846 1.00 0.00 C ATOM 291 C VAL A 22 -6.360 7.126 0.993 1.00 0.00 C ATOM 292 O VAL A 22 -6.511 7.465 -0.181 1.00 0.00 O ATOM 293 CB VAL A 22 -8.052 5.332 1.372 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.889 4.480 0.886 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.811 4.628 2.486 1.00 0.00 C ATOM 0 H VAL A 22 -9.432 7.425 1.250 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.241 6.635 2.888 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.736 5.481 0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.262 3.511 0.555 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.393 4.981 0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.178 4.337 1.700 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.157 3.656 2.133 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.153 4.489 3.344 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.668 5.233 2.781 1.00 0.00 H new ATOM 305 N TYR A 23 -5.173 7.099 1.591 1.00 0.00 N ATOM 306 CA TYR A 23 -3.954 7.476 0.886 1.00 0.00 C ATOM 307 C TYR A 23 -2.843 6.461 1.140 1.00 0.00 C ATOM 308 O TYR A 23 -3.023 5.500 1.888 1.00 0.00 O ATOM 309 CB TYR A 23 -3.497 8.869 1.325 1.00 0.00 C ATOM 310 CG TYR A 23 -3.082 8.941 2.777 1.00 0.00 C ATOM 311 CD1 TYR A 23 -4.010 8.764 3.795 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.760 9.184 3.131 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.636 8.831 5.123 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.376 9.251 4.456 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.317 9.074 5.448 1.00 0.00 C ATOM 316 OH TYR A 23 -1.939 9.139 6.770 1.00 0.00 O ATOM 0 H TYR A 23 -5.030 6.820 2.562 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.171 7.491 -0.182 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.660 9.181 0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.306 9.579 1.151 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.042 8.571 3.544 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.020 9.323 2.356 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.371 8.694 5.902 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.345 9.441 4.714 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.977 9.316 6.827 1.00 0.00 H new ATOM 326 N TYR A 24 -1.694 6.683 0.511 1.00 0.00 N ATOM 327 CA TYR A 24 -0.553 5.788 0.665 1.00 0.00 C ATOM 328 C TYR A 24 0.687 6.557 1.110 1.00 0.00 C ATOM 329 O TYR A 24 0.984 7.633 0.589 1.00 0.00 O ATOM 330 CB TYR A 24 -0.270 5.058 -0.649 1.00 0.00 C ATOM 331 CG TYR A 24 -1.376 4.115 -1.068 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.859 3.147 -0.196 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.938 4.195 -2.337 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.868 2.284 -0.576 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.949 3.337 -2.724 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.410 2.383 -1.841 1.00 0.00 C ATOM 337 OH TYR A 24 -4.417 1.526 -2.222 1.00 0.00 O ATOM 0 H TYR A 24 -1.528 7.475 -0.110 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.799 5.056 1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.113 5.794 -1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.658 4.495 -0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.438 3.068 0.796 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.578 4.940 -3.031 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.231 1.536 0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.376 3.413 -3.713 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.098 0.948 -2.946 1.00 0.00 H new ATOM 347 N TYR A 25 1.407 5.998 2.075 1.00 0.00 N ATOM 348 CA TYR A 25 2.614 6.631 2.594 1.00 0.00 C ATOM 349 C TYR A 25 3.844 5.778 2.301 1.00 0.00 C ATOM 350 O TYR A 25 3.884 4.593 2.629 1.00 0.00 O ATOM 351 CB TYR A 25 2.488 6.865 4.099 1.00 0.00 C ATOM 352 CG TYR A 25 3.808 7.139 4.783 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.652 6.098 5.151 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.212 8.439 5.060 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.859 6.345 5.776 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.419 8.695 5.683 1.00 0.00 C ATOM 357 CZ TYR A 25 6.239 7.644 6.040 1.00 0.00 C ATOM 358 OH TYR A 25 7.440 7.894 6.661 1.00 0.00 O ATOM 0 H TYR A 25 1.176 5.107 2.515 1.00 0.00 H new ATOM 0 HA TYR A 25 2.733 7.592 2.094 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.817 7.707 4.272 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.026 5.990 4.557 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.359 5.079 4.945 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.572 9.264 4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.502 5.524 6.057 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.719 9.712 5.889 1.00 0.00 H new ATOM 0 HH TYR A 25 7.556 8.861 6.772 1.00 0.00 H new ATOM 368 N ASN A 26 4.849 6.391 1.682 1.00 0.00 N ATOM 369 CA ASN A 26 6.082 5.689 1.345 1.00 0.00 C ATOM 370 C ASN A 26 7.050 5.694 2.524 1.00 0.00 C ATOM 371 O ASN A 26 7.276 6.727 3.151 1.00 0.00 O ATOM 372 CB ASN A 26 6.744 6.335 0.125 1.00 0.00 C ATOM 373 CG ASN A 26 7.534 5.337 -0.698 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.693 5.575 -1.038 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.908 4.212 -1.025 1.00 0.00 N ATOM 0 H ASN A 26 4.833 7.372 1.404 1.00 0.00 H new ATOM 0 HA ASN A 26 5.829 4.655 1.109 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.978 6.793 -0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.406 7.135 0.455 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.389 3.504 -1.580 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.947 4.057 -0.721 1.00 0.00 H new ATOM 382 N ALA A 27 7.619 4.529 2.819 1.00 0.00 N ATOM 383 CA ALA A 27 8.564 4.399 3.921 1.00 0.00 C ATOM 384 C ALA A 27 9.975 4.774 3.481 1.00 0.00 C ATOM 385 O ALA A 27 10.847 5.033 4.312 1.00 0.00 O ATOM 386 CB ALA A 27 8.542 2.980 4.471 1.00 0.00 C ATOM 0 H ALA A 27 7.442 3.663 2.310 1.00 0.00 H new ATOM 0 HA ALA A 27 8.261 5.088 4.709 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.253 2.897 5.293 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.541 2.745 4.832 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.817 2.280 3.682 1.00 0.00 H new ATOM 392 N ARG A 28 10.194 4.803 2.170 1.00 0.00 N ATOM 393 CA ARG A 28 11.500 5.145 1.620 1.00 0.00 C ATOM 394 C ARG A 28 11.638 6.655 1.449 1.00 0.00 C ATOM 395 O ARG A 28 12.686 7.232 1.745 1.00 0.00 O ATOM 396 CB ARG A 28 11.710 4.447 0.275 1.00 0.00 C ATOM 397 CG ARG A 28 13.097 4.655 -0.308 1.00 0.00 C ATOM 398 CD ARG A 28 13.154 5.901 -1.179 1.00 0.00 C ATOM 399 NE ARG A 28 14.376 5.955 -1.977 1.00 0.00 N ATOM 400 CZ ARG A 28 14.514 6.713 -3.059 1.00 0.00 C ATOM 401 NH1 ARG A 28 13.511 7.476 -3.470 1.00 0.00 N ATOM 402 NH2 ARG A 28 15.657 6.708 -3.733 1.00 0.00 N ATOM 0 H ARG A 28 9.483 4.594 1.469 1.00 0.00 H new ATOM 0 HA ARG A 28 12.262 4.804 2.321 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.533 3.378 0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.968 4.813 -0.435 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.823 4.741 0.500 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.379 3.783 -0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.288 5.921 -1.840 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.094 6.788 -0.548 1.00 0.00 H new ATOM 0 HE ARG A 28 15.167 5.379 -1.688 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.631 7.482 -2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.620 8.057 -4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.431 6.122 -3.420 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.762 7.290 -4.564 1.00 0.00 H new ATOM 416 N THR A 29 10.575 7.291 0.967 1.00 0.00 N ATOM 417 CA THR A 29 10.578 8.733 0.754 1.00 0.00 C ATOM 418 C THR A 29 9.916 9.462 1.918 1.00 0.00 C ATOM 419 O THR A 29 10.159 10.649 2.139 1.00 0.00 O ATOM 420 CB THR A 29 9.853 9.110 -0.551 1.00 0.00 C ATOM 421 OG1 THR A 29 8.436 8.996 -0.375 1.00 0.00 O ATOM 422 CG2 THR A 29 10.300 8.214 -1.696 1.00 0.00 C ATOM 0 H THR A 29 9.700 6.830 0.717 1.00 0.00 H new ATOM 0 HA THR A 29 11.622 9.039 0.683 1.00 0.00 H new ATOM 0 HB THR A 29 10.106 10.141 -0.797 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.982 9.239 -1.209 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.775 8.499 -2.607 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.374 8.325 -1.847 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.072 7.176 -1.456 1.00 0.00 H new ATOM 430 N ARG A 30 9.080 8.745 2.661 1.00 0.00 N ATOM 431 CA ARG A 30 8.383 9.325 3.803 1.00 0.00 C ATOM 432 C ARG A 30 7.430 10.429 3.354 1.00 0.00 C ATOM 433 O ARG A 30 7.299 11.456 4.020 1.00 0.00 O ATOM 434 CB ARG A 30 9.388 9.882 4.812 1.00 0.00 C ATOM 435 CG ARG A 30 10.426 8.865 5.262 1.00 0.00 C ATOM 436 CD ARG A 30 11.622 9.543 5.912 1.00 0.00 C ATOM 437 NE ARG A 30 11.244 10.293 7.107 1.00 0.00 N ATOM 438 CZ ARG A 30 12.097 11.025 7.816 1.00 0.00 C ATOM 439 NH1 ARG A 30 13.369 11.103 7.453 1.00 0.00 N ATOM 440 NH2 ARG A 30 11.676 11.679 8.891 1.00 0.00 N ATOM 0 H ARG A 30 8.869 7.761 2.493 1.00 0.00 H new ATOM 0 HA ARG A 30 7.800 8.537 4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.898 10.738 4.370 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.848 10.249 5.685 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.973 8.168 5.967 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.759 8.279 4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.365 8.791 6.176 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.091 10.217 5.195 1.00 0.00 H new ATOM 0 HE ARG A 30 10.272 10.253 7.414 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.696 10.601 6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.022 11.666 7.999 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.698 11.620 9.173 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.331 12.241 9.435 1.00 0.00 H new ATOM 454 N GLU A 31 6.769 10.211 2.222 1.00 0.00 N ATOM 455 CA GLU A 31 5.831 11.189 1.685 1.00 0.00 C ATOM 456 C GLU A 31 4.410 10.633 1.677 1.00 0.00 C ATOM 457 O GLU A 31 4.193 9.452 1.947 1.00 0.00 O ATOM 458 CB GLU A 31 6.239 11.596 0.267 1.00 0.00 C ATOM 459 CG GLU A 31 7.269 12.712 0.227 1.00 0.00 C ATOM 460 CD GLU A 31 6.755 14.001 0.837 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.585 14.356 0.580 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.524 14.656 1.572 1.00 0.00 O ATOM 0 H GLU A 31 6.866 9.366 1.659 1.00 0.00 H new ATOM 0 HA GLU A 31 5.855 12.068 2.329 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.640 10.725 -0.251 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.351 11.912 -0.281 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.165 12.394 0.760 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.561 12.895 -0.807 1.00 0.00 H new ATOM 469 N SER A 32 3.445 11.494 1.367 1.00 0.00 N ATOM 470 CA SER A 32 2.044 11.090 1.329 1.00 0.00 C ATOM 471 C SER A 32 1.461 11.288 -0.067 1.00 0.00 C ATOM 472 O SER A 32 1.446 12.400 -0.594 1.00 0.00 O ATOM 473 CB SER A 32 1.234 11.889 2.351 1.00 0.00 C ATOM 474 OG SER A 32 1.470 13.279 2.215 1.00 0.00 O ATOM 0 H SER A 32 3.608 12.475 1.139 1.00 0.00 H new ATOM 0 HA SER A 32 1.988 10.031 1.581 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.172 11.683 2.219 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.498 11.569 3.359 1.00 0.00 H new ATOM 0 HG SER A 32 1.661 13.488 1.277 1.00 0.00 H new ATOM 480 N ALA A 33 0.981 10.200 -0.660 1.00 0.00 N ATOM 481 CA ALA A 33 0.394 10.252 -1.992 1.00 0.00 C ATOM 482 C ALA A 33 -0.863 9.392 -2.073 1.00 0.00 C ATOM 483 O ALA A 33 -0.840 8.210 -1.730 1.00 0.00 O ATOM 484 CB ALA A 33 1.408 9.807 -3.035 1.00 0.00 C ATOM 0 H ALA A 33 0.987 9.271 -0.238 1.00 0.00 H new ATOM 0 HA ALA A 33 0.110 11.284 -2.195 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.955 9.851 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.276 10.466 -3.003 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.721 8.784 -2.825 1.00 0.00 H new ATOM 490 N TRP A 34 -1.958 9.992 -2.528 1.00 0.00 N ATOM 491 CA TRP A 34 -3.224 9.280 -2.652 1.00 0.00 C ATOM 492 C TRP A 34 -3.011 7.891 -3.242 1.00 0.00 C ATOM 493 O TRP A 34 -3.361 6.883 -2.628 1.00 0.00 O ATOM 494 CB TRP A 34 -4.196 10.076 -3.525 1.00 0.00 C ATOM 495 CG TRP A 34 -4.712 11.315 -2.860 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.706 12.583 -3.371 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.310 11.407 -1.563 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.263 13.456 -2.469 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.642 12.760 -1.351 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.597 10.478 -0.559 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.246 13.203 -0.179 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.197 10.920 0.605 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.516 12.272 0.788 1.00 0.00 C ATOM 0 H TRP A 34 -1.994 10.970 -2.817 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.650 9.169 -1.655 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.697 10.352 -4.454 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.038 9.438 -3.793 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.320 12.858 -4.341 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.376 14.460 -2.609 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.354 9.434 -0.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.493 14.245 -0.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.424 10.211 1.387 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.984 12.586 1.709 1.00 0.00 H new ATOM 514 N THR A 35 -2.434 7.842 -4.440 1.00 0.00 N ATOM 515 CA THR A 35 -2.176 6.576 -5.114 1.00 0.00 C ATOM 516 C THR A 35 -0.680 6.298 -5.206 1.00 0.00 C ATOM 517 O THR A 35 0.140 7.206 -5.074 1.00 0.00 O ATOM 518 CB THR A 35 -2.778 6.562 -6.531 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.629 5.262 -7.112 1.00 0.00 O ATOM 520 CG2 THR A 35 -2.105 7.599 -7.416 1.00 0.00 C ATOM 0 H THR A 35 -2.137 8.666 -4.963 1.00 0.00 H new ATOM 0 HA THR A 35 -2.651 5.797 -4.518 1.00 0.00 H new ATOM 0 HB THR A 35 -3.837 6.807 -6.455 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.016 5.260 -8.013 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.547 7.570 -8.412 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.245 8.591 -6.986 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.039 7.381 -7.486 1.00 0.00 H new ATOM 528 N LYS A 36 -0.330 5.037 -5.435 1.00 0.00 N ATOM 529 CA LYS A 36 1.067 4.639 -5.548 1.00 0.00 C ATOM 530 C LYS A 36 1.606 4.930 -6.945 1.00 0.00 C ATOM 531 O LYS A 36 0.884 4.863 -7.940 1.00 0.00 O ATOM 532 CB LYS A 36 1.222 3.149 -5.231 1.00 0.00 C ATOM 533 CG LYS A 36 0.694 2.761 -3.860 1.00 0.00 C ATOM 534 CD LYS A 36 0.511 1.258 -3.739 1.00 0.00 C ATOM 535 CE LYS A 36 -0.742 0.789 -4.463 1.00 0.00 C ATOM 536 NZ LYS A 36 -0.730 -0.682 -4.700 1.00 0.00 N ATOM 0 H LYS A 36 -0.996 4.273 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 36 1.643 5.220 -4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.699 2.568 -5.990 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.276 2.880 -5.295 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.385 3.108 -3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.258 3.260 -3.681 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.383 0.750 -4.152 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.449 0.981 -2.686 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.621 1.055 -3.876 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.826 1.310 -5.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.601 -0.961 -5.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.095 -0.933 -5.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.676 -1.180 -3.789 1.00 0.00 H new ATOM 550 N PRO A 37 2.902 5.261 -7.024 1.00 0.00 N ATOM 551 CA PRO A 37 3.566 5.568 -8.294 1.00 0.00 C ATOM 552 C PRO A 37 3.727 4.335 -9.177 1.00 0.00 C ATOM 553 O PRO A 37 3.322 3.234 -8.802 1.00 0.00 O ATOM 554 CB PRO A 37 4.936 6.096 -7.861 1.00 0.00 C ATOM 555 CG PRO A 37 5.174 5.482 -6.525 1.00 0.00 C ATOM 556 CD PRO A 37 3.822 5.362 -5.878 1.00 0.00 C ATOM 0 HA PRO A 37 2.991 6.275 -8.893 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.712 5.812 -8.571 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.940 7.184 -7.803 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.648 4.505 -6.623 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.841 6.101 -5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.761 4.484 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.596 6.228 -5.256 1.00 0.00 H new ATOM 564 N ASP A 38 4.320 4.525 -10.349 1.00 0.00 N ATOM 565 CA ASP A 38 4.536 3.427 -11.285 1.00 0.00 C ATOM 566 C ASP A 38 5.990 3.379 -11.740 1.00 0.00 C ATOM 567 O ASP A 38 6.475 4.295 -12.403 1.00 0.00 O ATOM 568 CB ASP A 38 3.613 3.573 -12.497 1.00 0.00 C ATOM 569 CG ASP A 38 3.979 2.623 -13.620 1.00 0.00 C ATOM 570 OD1 ASP A 38 4.117 1.411 -13.352 1.00 0.00 O ATOM 571 OD2 ASP A 38 4.127 3.091 -14.769 1.00 0.00 O ATOM 0 H ASP A 38 4.660 5.430 -10.675 1.00 0.00 H new ATOM 0 HA ASP A 38 4.304 2.494 -10.772 1.00 0.00 H new ATOM 0 HB2 ASP A 38 2.583 3.389 -12.190 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.658 4.599 -12.863 1.00 0.00 H new ATOM 576 N GLY A 39 6.683 2.302 -11.379 1.00 0.00 N ATOM 577 CA GLY A 39 8.076 2.155 -11.758 1.00 0.00 C ATOM 578 C GLY A 39 9.025 2.644 -10.682 1.00 0.00 C ATOM 579 O GLY A 39 9.944 3.414 -10.957 1.00 0.00 O ATOM 0 H GLY A 39 6.304 1.530 -10.831 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.283 1.106 -11.971 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.259 2.709 -12.679 1.00 0.00 H new ATOM 583 N VAL A 40 8.801 2.197 -9.450 1.00 0.00 N ATOM 584 CA VAL A 40 9.642 2.593 -8.327 1.00 0.00 C ATOM 585 C VAL A 40 10.947 1.805 -8.313 1.00 0.00 C ATOM 586 O VAL A 40 10.945 0.586 -8.141 1.00 0.00 O ATOM 587 CB VAL A 40 8.917 2.391 -6.984 1.00 0.00 C ATOM 588 CG1 VAL A 40 9.828 2.763 -5.824 1.00 0.00 C ATOM 589 CG2 VAL A 40 7.632 3.203 -6.944 1.00 0.00 C ATOM 0 H VAL A 40 8.043 1.560 -9.205 1.00 0.00 H new ATOM 0 HA VAL A 40 9.863 3.653 -8.455 1.00 0.00 H new ATOM 0 HB VAL A 40 8.657 1.337 -6.887 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.298 2.614 -4.883 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.718 2.133 -5.844 1.00 0.00 H new ATOM 0 HG13 VAL A 40 10.122 3.809 -5.913 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.133 3.048 -5.987 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.866 4.261 -7.064 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.974 2.883 -7.752 1.00 0.00 H new TER 599 VAL A 40