USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 309 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 34 SER OG : rot -170:sc= 0.361 USER MOD Set 1.2: A 39 ASN : amide:sc= -2.56! K(o=-2.2!,f=-0.24) USER MOD Set 2.1: A 2 LYS NZ :NH3+ -170:sc= 0.945 (180deg=-0.137) USER MOD Set 2.2: A 27 TYR OH : rot 30:sc= 0.856 USER MOD Single : A 1 ASP N :NH3+ -113:sc= 0.0348 (180deg=-0.00671) USER MOD Single : A 6 SER OG : rot 44:sc= 0.608 USER MOD Single : A 13 ASN : amide:sc= -3.28! K(o=-3.3!,f=-0.98) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 123:sc= 1.22 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00835 USER MOD Single : A 17 ASN : amide:sc= -3.61! K(o=-3.6!,f=-0.23) USER MOD Single : A 19 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.045) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0.266 (180deg=0.265) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= -0.0439 K(o=-0.044,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= -0.0115 X(o=-0.011,f=-0.37) USER MOD Single : A 44 THR OG1 : rot -62:sc= 0.403 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.910 -2.691 -5.706 1.00 0.00 N ATOM 2 CA ASP A 1 5.668 -2.708 -4.900 1.00 0.00 C ATOM 3 C ASP A 1 4.468 -2.407 -5.782 1.00 0.00 C ATOM 4 O ASP A 1 4.564 -1.642 -6.742 1.00 0.00 O ATOM 5 CB ASP A 1 5.784 -1.698 -3.757 1.00 0.00 C ATOM 6 CG ASP A 1 6.800 -2.130 -2.716 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.697 -3.268 -2.211 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.710 -1.334 -2.398 1.00 0.00 O ATOM 0 H1 ASP A 1 7.308 -3.651 -5.750 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.695 -2.361 -6.668 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.600 -2.050 -5.266 1.00 0.00 H new ATOM 0 HA ASP A 1 5.526 -3.699 -4.470 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.069 -0.726 -4.160 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.810 -1.574 -3.283 1.00 0.00 H new ATOM 15 N LYS A 2 3.350 -3.042 -5.474 1.00 0.00 N ATOM 16 CA LYS A 2 2.130 -2.886 -6.253 1.00 0.00 C ATOM 17 C LYS A 2 1.294 -1.702 -5.798 1.00 0.00 C ATOM 18 O LYS A 2 1.038 -1.529 -4.604 1.00 0.00 O ATOM 19 CB LYS A 2 1.289 -4.160 -6.158 1.00 0.00 C ATOM 20 CG LYS A 2 1.859 -5.336 -6.934 1.00 0.00 C ATOM 21 CD LYS A 2 1.647 -5.175 -8.430 1.00 0.00 C ATOM 22 CE LYS A 2 0.168 -5.113 -8.782 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.567 -6.323 -8.323 1.00 0.00 N ATOM 0 H LYS A 2 3.261 -3.678 -4.681 1.00 0.00 H new ATOM 0 HA LYS A 2 2.431 -2.701 -7.284 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.193 -4.442 -5.110 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.285 -3.948 -6.525 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.925 -5.428 -6.725 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.387 -6.259 -6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.142 -4.266 -8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.112 -6.009 -8.956 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.275 -4.226 -8.329 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.057 -5.009 -9.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.526 -6.321 -8.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.061 -7.176 -8.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.628 -6.319 -7.285 1.00 0.00 H new ATOM 37 N LEU A 3 0.842 -0.916 -6.764 1.00 0.00 N ATOM 38 CA LEU A 3 -0.006 0.225 -6.496 1.00 0.00 C ATOM 39 C LEU A 3 -1.459 -0.211 -6.603 1.00 0.00 C ATOM 40 O LEU A 3 -1.943 -0.509 -7.695 1.00 0.00 O ATOM 41 CB LEU A 3 0.284 1.342 -7.497 1.00 0.00 C ATOM 42 CG LEU A 3 -0.567 2.602 -7.332 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.440 3.150 -5.922 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.163 3.656 -8.352 1.00 0.00 C ATOM 0 H LEU A 3 1.055 -1.055 -7.752 1.00 0.00 H new ATOM 0 HA LEU A 3 0.192 0.604 -5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.335 1.619 -7.413 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.136 0.953 -8.504 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.610 2.337 -7.505 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.052 4.046 -5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.778 2.399 -5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.602 3.399 -5.721 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.779 4.545 -8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.886 3.917 -8.210 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.306 3.262 -9.358 1.00 0.00 H new ATOM 56 N ILE A 4 -2.146 -0.283 -5.479 1.00 0.00 N ATOM 57 CA ILE A 4 -3.534 -0.718 -5.486 1.00 0.00 C ATOM 58 C ILE A 4 -4.502 0.456 -5.387 1.00 0.00 C ATOM 59 O ILE A 4 -5.603 0.405 -5.932 1.00 0.00 O ATOM 60 CB ILE A 4 -3.826 -1.730 -4.360 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.597 -1.099 -2.987 1.00 0.00 C ATOM 62 CG2 ILE A 4 -2.954 -2.966 -4.535 1.00 0.00 C ATOM 63 CD1 ILE A 4 -4.063 -1.965 -1.840 1.00 0.00 C ATOM 0 H ILE A 4 -1.774 -0.050 -4.559 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.690 -1.213 -6.445 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.873 -2.026 -4.421 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.534 -0.889 -2.865 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.118 -0.142 -2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.166 -3.677 -3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.168 -3.429 -5.498 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.903 -2.679 -4.496 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.869 -1.455 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.132 -2.154 -1.938 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.524 -2.912 -1.857 1.00 0.00 H new ATOM 75 N GLY A 5 -4.104 1.507 -4.687 1.00 0.00 N ATOM 76 CA GLY A 5 -4.980 2.651 -4.547 1.00 0.00 C ATOM 77 C GLY A 5 -4.318 3.823 -3.864 1.00 0.00 C ATOM 78 O GLY A 5 -3.149 4.120 -4.114 1.00 0.00 O ATOM 0 H GLY A 5 -3.202 1.589 -4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.325 2.960 -5.534 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.863 2.358 -3.979 1.00 0.00 H new ATOM 82 N SER A 6 -5.067 4.492 -3.006 1.00 0.00 N ATOM 83 CA SER A 6 -4.566 5.650 -2.288 1.00 0.00 C ATOM 84 C SER A 6 -5.226 5.767 -0.920 1.00 0.00 C ATOM 85 O SER A 6 -6.363 5.330 -0.728 1.00 0.00 O ATOM 86 CB SER A 6 -4.829 6.920 -3.105 1.00 0.00 C ATOM 87 OG SER A 6 -4.475 8.082 -2.378 1.00 0.00 O ATOM 0 H SER A 6 -6.034 4.250 -2.788 1.00 0.00 H new ATOM 0 HA SER A 6 -3.493 5.528 -2.142 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.260 6.882 -4.034 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.883 6.967 -3.379 1.00 0.00 H new ATOM 0 HG SER A 6 -3.611 7.942 -1.938 1.00 0.00 H new ATOM 93 N CYS A 7 -4.510 6.362 0.023 1.00 0.00 N ATOM 94 CA CYS A 7 -5.025 6.552 1.371 1.00 0.00 C ATOM 95 C CYS A 7 -5.738 7.900 1.488 1.00 0.00 C ATOM 96 O CYS A 7 -6.214 8.275 2.561 1.00 0.00 O ATOM 97 CB CYS A 7 -3.892 6.452 2.400 1.00 0.00 C ATOM 98 SG CYS A 7 -3.181 4.776 2.571 1.00 0.00 S ATOM 0 H CYS A 7 -3.567 6.723 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.747 5.762 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.098 7.144 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.268 6.776 3.370 1.00 0.00 H new ATOM 103 N VAL A 8 -5.818 8.625 0.375 1.00 0.00 N ATOM 104 CA VAL A 8 -6.482 9.923 0.352 1.00 0.00 C ATOM 105 C VAL A 8 -7.992 9.756 0.213 1.00 0.00 C ATOM 106 O VAL A 8 -8.471 9.096 -0.712 1.00 0.00 O ATOM 107 CB VAL A 8 -5.965 10.811 -0.803 1.00 0.00 C ATOM 108 CG1 VAL A 8 -6.680 12.156 -0.819 1.00 0.00 C ATOM 109 CG2 VAL A 8 -4.464 11.013 -0.695 1.00 0.00 C ATOM 0 H VAL A 8 -5.431 8.334 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.252 10.412 1.298 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.179 10.298 -1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.298 12.761 -1.641 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.750 11.998 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.504 12.673 0.125 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.121 11.641 -1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.229 11.497 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.962 10.046 -0.743 1.00 0.00 H new ATOM 119 N TRP A 9 -8.734 10.366 1.127 1.00 0.00 N ATOM 120 CA TRP A 9 -10.187 10.302 1.107 1.00 0.00 C ATOM 121 C TRP A 9 -10.733 11.072 -0.092 1.00 0.00 C ATOM 122 O TRP A 9 -10.181 12.102 -0.485 1.00 0.00 O ATOM 123 CB TRP A 9 -10.758 10.852 2.421 1.00 0.00 C ATOM 124 CG TRP A 9 -10.408 12.288 2.691 1.00 0.00 C ATOM 125 CD1 TRP A 9 -11.160 13.389 2.390 1.00 0.00 C ATOM 126 CD2 TRP A 9 -9.209 12.779 3.305 1.00 0.00 C ATOM 127 NE1 TRP A 9 -10.507 14.530 2.787 1.00 0.00 N ATOM 128 CE2 TRP A 9 -9.308 14.181 3.350 1.00 0.00 C ATOM 129 CE3 TRP A 9 -8.064 12.166 3.824 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -8.305 14.980 3.892 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -7.070 12.962 4.361 1.00 0.00 C ATOM 132 CH2 TRP A 9 -7.196 14.355 4.391 1.00 0.00 C ATOM 0 H TRP A 9 -8.349 10.914 1.896 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.496 9.261 1.010 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -11.843 10.751 2.403 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.395 10.240 3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -12.127 13.365 1.910 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -10.858 15.482 2.680 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.959 11.091 3.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.400 16.056 3.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.181 12.501 4.764 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.401 14.949 4.817 1.00 0.00 H new ATOM 143 N GLY A 10 -11.800 10.561 -0.684 1.00 0.00 N ATOM 144 CA GLY A 10 -12.385 11.205 -1.842 1.00 0.00 C ATOM 145 C GLY A 10 -12.014 10.498 -3.128 1.00 0.00 C ATOM 146 O GLY A 10 -12.825 10.403 -4.051 1.00 0.00 O ATOM 0 H GLY A 10 -12.273 9.709 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.470 11.224 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.051 12.242 -1.888 1.00 0.00 H new ATOM 150 N ALA A 11 -10.787 9.994 -3.180 1.00 0.00 N ATOM 151 CA ALA A 11 -10.295 9.277 -4.348 1.00 0.00 C ATOM 152 C ALA A 11 -11.078 7.985 -4.551 1.00 0.00 C ATOM 153 O ALA A 11 -11.443 7.319 -3.583 1.00 0.00 O ATOM 154 CB ALA A 11 -8.810 8.982 -4.193 1.00 0.00 C ATOM 0 H ALA A 11 -10.111 10.070 -2.420 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.437 9.904 -5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.452 8.446 -5.072 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.262 9.919 -4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.651 8.370 -3.305 1.00 0.00 H new ATOM 160 N VAL A 12 -11.349 7.641 -5.806 1.00 0.00 N ATOM 161 CA VAL A 12 -12.106 6.432 -6.121 1.00 0.00 C ATOM 162 C VAL A 12 -11.417 5.186 -5.560 1.00 0.00 C ATOM 163 O VAL A 12 -12.071 4.290 -5.017 1.00 0.00 O ATOM 164 CB VAL A 12 -12.333 6.278 -7.647 1.00 0.00 C ATOM 165 CG1 VAL A 12 -11.015 6.231 -8.408 1.00 0.00 C ATOM 166 CG2 VAL A 12 -13.169 5.041 -7.944 1.00 0.00 C ATOM 0 H VAL A 12 -11.057 8.180 -6.621 1.00 0.00 H new ATOM 0 HA VAL A 12 -13.081 6.534 -5.644 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.880 7.157 -7.989 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.214 6.123 -9.474 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -10.461 7.154 -8.234 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.425 5.383 -8.061 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.317 4.951 -9.020 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.653 4.155 -7.574 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -14.137 5.129 -7.451 1.00 0.00 H new ATOM 176 N ASN A 13 -10.097 5.138 -5.677 1.00 0.00 N ATOM 177 CA ASN A 13 -9.328 4.005 -5.174 1.00 0.00 C ATOM 178 C ASN A 13 -8.914 4.211 -3.716 1.00 0.00 C ATOM 179 O ASN A 13 -7.813 3.836 -3.314 1.00 0.00 O ATOM 180 CB ASN A 13 -8.098 3.736 -6.060 1.00 0.00 C ATOM 181 CG ASN A 13 -7.114 4.901 -6.176 1.00 0.00 C ATOM 182 OD1 ASN A 13 -6.134 4.809 -6.913 1.00 0.00 O ATOM 183 ND2 ASN A 13 -7.342 5.989 -5.453 1.00 0.00 N ATOM 0 H ASN A 13 -9.536 5.869 -6.115 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.974 3.128 -5.213 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.567 2.870 -5.664 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.441 3.470 -7.060 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.696 6.777 -5.500 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.163 6.038 -4.850 1.00 0.00 H new ATOM 190 N TYR A 14 -9.803 4.805 -2.930 1.00 0.00 N ATOM 191 CA TYR A 14 -9.529 5.044 -1.522 1.00 0.00 C ATOM 192 C TYR A 14 -9.568 3.732 -0.754 1.00 0.00 C ATOM 193 O TYR A 14 -10.532 2.968 -0.857 1.00 0.00 O ATOM 194 CB TYR A 14 -10.539 6.024 -0.918 1.00 0.00 C ATOM 195 CG TYR A 14 -10.394 6.201 0.582 1.00 0.00 C ATOM 196 CD1 TYR A 14 -9.182 6.585 1.143 1.00 0.00 C ATOM 197 CD2 TYR A 14 -11.465 5.970 1.434 1.00 0.00 C ATOM 198 CE1 TYR A 14 -9.045 6.735 2.510 1.00 0.00 C ATOM 199 CE2 TYR A 14 -11.336 6.120 2.802 1.00 0.00 C ATOM 200 CZ TYR A 14 -10.124 6.501 3.335 1.00 0.00 C ATOM 201 OH TYR A 14 -9.990 6.651 4.697 1.00 0.00 O ATOM 0 H TYR A 14 -10.718 5.129 -3.244 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.535 5.485 -1.444 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -10.425 6.994 -1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.548 5.674 -1.138 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.334 6.769 0.501 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -12.416 5.668 1.021 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.096 7.034 2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -12.181 5.939 3.450 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.844 6.449 5.134 1.00 0.00 H new ATOM 211 N THR A 15 -8.529 3.483 0.015 1.00 0.00 N ATOM 212 CA THR A 15 -8.444 2.278 0.807 1.00 0.00 C ATOM 213 C THR A 15 -8.686 2.601 2.282 1.00 0.00 C ATOM 214 O THR A 15 -8.189 3.609 2.794 1.00 0.00 O ATOM 215 CB THR A 15 -7.072 1.586 0.615 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.048 0.322 1.285 1.00 0.00 O ATOM 217 CG2 THR A 15 -5.929 2.455 1.120 1.00 0.00 C ATOM 0 H THR A 15 -7.726 4.106 0.107 1.00 0.00 H new ATOM 0 HA THR A 15 -9.216 1.587 0.470 1.00 0.00 H new ATOM 0 HB THR A 15 -6.935 1.430 -0.455 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.839 -0.386 0.641 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.983 1.936 0.968 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.918 3.397 0.571 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.066 2.656 2.183 1.00 0.00 H new ATOM 225 N SER A 16 -9.456 1.752 2.960 1.00 0.00 N ATOM 226 CA SER A 16 -9.761 1.942 4.363 1.00 0.00 C ATOM 227 C SER A 16 -8.469 1.938 5.173 1.00 0.00 C ATOM 228 O SER A 16 -8.301 2.702 6.123 1.00 0.00 O ATOM 229 CB SER A 16 -10.683 0.820 4.823 1.00 0.00 C ATOM 230 OG SER A 16 -11.740 0.619 3.895 1.00 0.00 O ATOM 0 H SER A 16 -9.880 0.920 2.549 1.00 0.00 H new ATOM 0 HA SER A 16 -10.259 2.900 4.512 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.112 -0.102 4.935 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.095 1.061 5.803 1.00 0.00 H new ATOM 0 HG SER A 16 -12.318 -0.107 4.210 1.00 0.00 H new ATOM 236 N ASN A 17 -7.553 1.082 4.749 1.00 0.00 N ATOM 237 CA ASN A 17 -6.247 0.951 5.366 1.00 0.00 C ATOM 238 C ASN A 17 -5.349 0.200 4.401 1.00 0.00 C ATOM 239 O ASN A 17 -5.631 -0.947 4.046 1.00 0.00 O ATOM 240 CB ASN A 17 -6.345 0.220 6.709 1.00 0.00 C ATOM 241 CG ASN A 17 -5.019 0.175 7.442 1.00 0.00 C ATOM 242 OD1 ASN A 17 -4.337 1.189 7.580 1.00 0.00 O ATOM 243 ND2 ASN A 17 -4.658 -0.995 7.941 1.00 0.00 N ATOM 0 H ASN A 17 -7.699 0.453 3.959 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.831 1.937 5.573 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.087 0.715 7.336 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.698 -0.797 6.541 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.785 -1.080 8.462 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.252 -1.813 7.805 1.00 0.00 H new ATOM 250 N CYS A 18 -4.305 0.874 3.942 1.00 0.00 N ATOM 251 CA CYS A 18 -3.377 0.313 2.965 1.00 0.00 C ATOM 252 C CYS A 18 -2.821 -1.042 3.400 1.00 0.00 C ATOM 253 O CYS A 18 -2.919 -2.024 2.665 1.00 0.00 O ATOM 254 CB CYS A 18 -2.233 1.302 2.722 1.00 0.00 C ATOM 255 SG CYS A 18 -1.225 0.940 1.249 1.00 0.00 S ATOM 0 H CYS A 18 -4.075 1.824 4.234 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.929 0.146 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.650 2.304 2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.584 1.311 3.598 1.00 0.00 H new ATOM 260 N ASN A 19 -2.237 -1.094 4.590 1.00 0.00 N ATOM 261 CA ASN A 19 -1.656 -2.329 5.109 1.00 0.00 C ATOM 262 C ASN A 19 -2.696 -3.448 5.177 1.00 0.00 C ATOM 263 O ASN A 19 -2.412 -4.588 4.806 1.00 0.00 O ATOM 264 CB ASN A 19 -1.050 -2.084 6.496 1.00 0.00 C ATOM 265 CG ASN A 19 -0.157 -3.218 6.991 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.365 -3.162 8.103 1.00 0.00 O ATOM 267 ND2 ASN A 19 0.032 -4.255 6.185 1.00 0.00 N ATOM 0 H ASN A 19 -2.152 -0.294 5.217 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.869 -2.645 4.424 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.469 -1.162 6.470 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.857 -1.932 7.212 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.623 -5.032 6.483 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.413 -4.276 5.268 1.00 0.00 H new ATOM 274 N ALA A 20 -3.892 -3.115 5.649 1.00 0.00 N ATOM 275 CA ALA A 20 -4.969 -4.093 5.776 1.00 0.00 C ATOM 276 C ALA A 20 -5.354 -4.696 4.431 1.00 0.00 C ATOM 277 O ALA A 20 -5.355 -5.916 4.277 1.00 0.00 O ATOM 278 CB ALA A 20 -6.187 -3.461 6.431 1.00 0.00 C ATOM 0 H ALA A 20 -4.142 -2.173 5.951 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.599 -4.901 6.407 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.980 -4.204 6.518 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.919 -3.098 7.423 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.536 -2.627 5.822 1.00 0.00 H new ATOM 284 N GLU A 21 -5.681 -3.845 3.463 1.00 0.00 N ATOM 285 CA GLU A 21 -6.077 -4.310 2.137 1.00 0.00 C ATOM 286 C GLU A 21 -4.970 -5.138 1.490 1.00 0.00 C ATOM 287 O GLU A 21 -5.233 -6.206 0.931 1.00 0.00 O ATOM 288 CB GLU A 21 -6.461 -3.124 1.249 1.00 0.00 C ATOM 289 CG GLU A 21 -6.767 -3.515 -0.187 1.00 0.00 C ATOM 290 CD GLU A 21 -7.451 -2.411 -0.960 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.048 -1.241 -0.826 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.390 -2.717 -1.729 1.00 0.00 O ATOM 0 H GLU A 21 -5.680 -2.831 3.571 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.949 -4.954 2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.333 -2.628 1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.648 -2.398 1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.839 -3.785 -0.691 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.401 -4.402 -0.190 1.00 0.00 H new ATOM 299 N CYS A 22 -3.734 -4.663 1.585 1.00 0.00 N ATOM 300 CA CYS A 22 -2.600 -5.386 1.023 1.00 0.00 C ATOM 301 C CYS A 22 -2.501 -6.769 1.660 1.00 0.00 C ATOM 302 O CYS A 22 -2.311 -7.773 0.970 1.00 0.00 O ATOM 303 CB CYS A 22 -1.302 -4.609 1.242 1.00 0.00 C ATOM 304 SG CYS A 22 -1.224 -3.011 0.372 1.00 0.00 S ATOM 0 H CYS A 22 -3.492 -3.785 2.044 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.754 -5.497 -0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.174 -4.434 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.464 -5.226 0.918 1.00 0.00 H new ATOM 309 N LYS A 23 -2.658 -6.812 2.979 1.00 0.00 N ATOM 310 CA LYS A 23 -2.615 -8.059 3.725 1.00 0.00 C ATOM 311 C LYS A 23 -3.735 -8.989 3.266 1.00 0.00 C ATOM 312 O LYS A 23 -3.527 -10.189 3.096 1.00 0.00 O ATOM 313 CB LYS A 23 -2.755 -7.769 5.222 1.00 0.00 C ATOM 314 CG LYS A 23 -2.502 -8.964 6.128 1.00 0.00 C ATOM 315 CD LYS A 23 -1.024 -9.320 6.192 1.00 0.00 C ATOM 316 CE LYS A 23 -0.630 -10.314 5.112 1.00 0.00 C ATOM 317 NZ LYS A 23 0.785 -10.745 5.251 1.00 0.00 N ATOM 0 H LYS A 23 -2.818 -5.986 3.556 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.659 -8.549 3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.060 -6.973 5.490 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.760 -7.392 5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.867 -8.744 7.131 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.067 -9.822 5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.428 -8.414 6.085 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.794 -9.739 7.172 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.283 -11.186 5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.778 -9.863 4.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.012 -11.435 4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.410 -9.919 5.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.924 -11.183 6.184 1.00 0.00 H new ATOM 331 N ARG A 24 -4.916 -8.414 3.063 1.00 0.00 N ATOM 332 CA ARG A 24 -6.091 -9.160 2.614 1.00 0.00 C ATOM 333 C ARG A 24 -5.821 -9.862 1.292 1.00 0.00 C ATOM 334 O ARG A 24 -6.065 -11.062 1.144 1.00 0.00 O ATOM 335 CB ARG A 24 -7.269 -8.205 2.430 1.00 0.00 C ATOM 336 CG ARG A 24 -7.777 -7.589 3.720 1.00 0.00 C ATOM 337 CD ARG A 24 -8.594 -8.582 4.517 1.00 0.00 C ATOM 338 NE ARG A 24 -9.800 -8.983 3.800 1.00 0.00 N ATOM 339 CZ ARG A 24 -10.665 -9.889 4.249 1.00 0.00 C ATOM 340 NH1 ARG A 24 -10.465 -10.477 5.424 1.00 0.00 N ATOM 341 NH2 ARG A 24 -11.733 -10.203 3.527 1.00 0.00 N ATOM 0 H ARG A 24 -5.088 -7.419 3.204 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.324 -9.908 3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.972 -7.406 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.087 -8.743 1.950 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.933 -7.245 4.318 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.385 -6.713 3.493 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.989 -9.462 4.733 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.869 -8.142 5.475 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.992 -8.542 2.900 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.647 -10.234 5.983 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.129 -11.171 5.766 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.891 -9.750 2.627 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.396 -10.898 3.872 1.00 0.00 H new ATOM 355 N ARG A 25 -5.329 -9.093 0.331 1.00 0.00 N ATOM 356 CA ARG A 25 -5.031 -9.610 -0.998 1.00 0.00 C ATOM 357 C ARG A 25 -3.964 -10.701 -0.942 1.00 0.00 C ATOM 358 O ARG A 25 -4.010 -11.663 -1.710 1.00 0.00 O ATOM 359 CB ARG A 25 -4.604 -8.473 -1.925 1.00 0.00 C ATOM 360 CG ARG A 25 -5.627 -7.351 -1.995 1.00 0.00 C ATOM 361 CD ARG A 25 -5.352 -6.412 -3.153 1.00 0.00 C ATOM 362 NE ARG A 25 -6.303 -5.302 -3.201 1.00 0.00 N ATOM 363 CZ ARG A 25 -6.401 -4.459 -4.227 1.00 0.00 C ATOM 364 NH1 ARG A 25 -5.665 -4.655 -5.313 1.00 0.00 N ATOM 365 NH2 ARG A 25 -7.242 -3.432 -4.172 1.00 0.00 N ATOM 0 H ARG A 25 -5.126 -8.100 0.448 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.938 -10.061 -1.399 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.652 -8.069 -1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.439 -8.870 -2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.626 -7.775 -2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.616 -6.790 -1.061 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.340 -6.018 -3.066 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.398 -6.969 -4.089 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.926 -5.166 -2.405 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.027 -5.449 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.737 -4.011 -6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.816 -3.287 -3.341 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.314 -2.789 -4.960 1.00 0.00 H new ATOM 379 N GLY A 26 -3.021 -10.567 -0.020 1.00 0.00 N ATOM 380 CA GLY A 26 -1.987 -11.574 0.124 1.00 0.00 C ATOM 381 C GLY A 26 -0.581 -11.024 0.017 1.00 0.00 C ATOM 382 O GLY A 26 0.360 -11.767 -0.267 1.00 0.00 O ATOM 0 H GLY A 26 -2.953 -9.783 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.103 -12.065 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.128 -12.338 -0.641 1.00 0.00 H new ATOM 386 N TYR A 27 -0.420 -9.737 0.268 1.00 0.00 N ATOM 387 CA TYR A 27 0.894 -9.121 0.221 1.00 0.00 C ATOM 388 C TYR A 27 1.545 -9.213 1.590 1.00 0.00 C ATOM 389 O TYR A 27 0.844 -9.251 2.604 1.00 0.00 O ATOM 390 CB TYR A 27 0.812 -7.659 -0.225 1.00 0.00 C ATOM 391 CG TYR A 27 0.338 -7.472 -1.650 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.010 -7.546 -1.975 1.00 0.00 C ATOM 393 CD2 TYR A 27 1.244 -7.215 -2.671 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.441 -7.367 -3.276 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.821 -7.036 -3.973 1.00 0.00 C ATOM 396 CZ TYR A 27 -0.522 -7.112 -4.270 1.00 0.00 C ATOM 397 OH TYR A 27 -0.950 -6.924 -5.565 1.00 0.00 O ATOM 0 H TYR A 27 -1.180 -9.100 0.506 1.00 0.00 H new ATOM 0 HA TYR A 27 1.498 -9.657 -0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.138 -7.124 0.444 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.796 -7.202 -0.118 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.733 -7.747 -1.199 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.298 -7.154 -2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.493 -7.427 -3.512 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.539 -6.837 -4.755 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.850 -6.535 -5.559 1.00 0.00 H new ATOM 407 N LYS A 28 2.875 -9.258 1.618 1.00 0.00 N ATOM 408 CA LYS A 28 3.618 -9.354 2.875 1.00 0.00 C ATOM 409 C LYS A 28 3.178 -8.253 3.833 1.00 0.00 C ATOM 410 O LYS A 28 2.969 -8.489 5.024 1.00 0.00 O ATOM 411 CB LYS A 28 5.125 -9.254 2.618 1.00 0.00 C ATOM 412 CG LYS A 28 5.635 -10.234 1.572 1.00 0.00 C ATOM 413 CD LYS A 28 5.274 -11.668 1.921 1.00 0.00 C ATOM 414 CE LYS A 28 5.675 -12.625 0.810 1.00 0.00 C ATOM 415 NZ LYS A 28 5.184 -14.005 1.058 1.00 0.00 N ATOM 0 H LYS A 28 3.462 -9.230 0.784 1.00 0.00 H new ATOM 0 HA LYS A 28 3.405 -10.323 3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.363 -8.239 2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.656 -9.427 3.554 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.214 -9.979 0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.718 -10.142 1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.771 -11.955 2.848 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.201 -11.742 2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.279 -12.265 -0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.761 -12.638 0.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.480 -14.624 0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.582 -14.360 1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.146 -13.998 1.121 1.00 0.00 H new ATOM 429 N GLY A 29 3.006 -7.062 3.288 1.00 0.00 N ATOM 430 CA GLY A 29 2.561 -5.934 4.071 1.00 0.00 C ATOM 431 C GLY A 29 2.029 -4.839 3.178 1.00 0.00 C ATOM 432 O GLY A 29 1.636 -5.106 2.043 1.00 0.00 O ATOM 0 H GLY A 29 3.170 -6.855 2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.784 -6.252 4.767 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.388 -5.552 4.670 1.00 0.00 H new ATOM 436 N GLY A 30 2.023 -3.613 3.666 1.00 0.00 N ATOM 437 CA GLY A 30 1.534 -2.512 2.868 1.00 0.00 C ATOM 438 C GLY A 30 1.626 -1.195 3.598 1.00 0.00 C ATOM 439 O GLY A 30 1.423 -1.137 4.809 1.00 0.00 O ATOM 0 H GLY A 30 2.347 -3.359 4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.107 -2.453 1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.497 -2.700 2.590 1.00 0.00 H new ATOM 443 N HIS A 31 1.929 -0.138 2.864 1.00 0.00 N ATOM 444 CA HIS A 31 2.039 1.189 3.447 1.00 0.00 C ATOM 445 C HIS A 31 2.088 2.261 2.364 1.00 0.00 C ATOM 446 O HIS A 31 3.074 2.393 1.642 1.00 0.00 O ATOM 447 CB HIS A 31 3.276 1.304 4.365 1.00 0.00 C ATOM 448 CG HIS A 31 4.598 1.033 3.701 1.00 0.00 C ATOM 449 ND1 HIS A 31 5.027 -0.228 3.347 1.00 0.00 N ATOM 450 CD2 HIS A 31 5.581 1.881 3.310 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.212 -0.141 2.770 1.00 0.00 C ATOM 452 NE2 HIS A 31 6.570 1.126 2.736 1.00 0.00 N ATOM 0 H HIS A 31 2.104 -0.173 1.860 1.00 0.00 H new ATOM 0 HA HIS A 31 1.149 1.348 4.055 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.301 2.308 4.790 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.157 0.609 5.196 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.510 -1.093 3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.584 2.954 3.429 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.790 -0.970 2.390 1.00 0.00 H new ATOM 461 N CYS A 32 1.016 3.028 2.257 1.00 0.00 N ATOM 462 CA CYS A 32 0.944 4.097 1.282 1.00 0.00 C ATOM 463 C CYS A 32 1.988 5.159 1.591 1.00 0.00 C ATOM 464 O CYS A 32 2.120 5.604 2.732 1.00 0.00 O ATOM 465 CB CYS A 32 -0.460 4.717 1.239 1.00 0.00 C ATOM 466 SG CYS A 32 -1.193 5.088 2.865 1.00 0.00 S ATOM 0 H CYS A 32 0.183 2.928 2.836 1.00 0.00 H new ATOM 0 HA CYS A 32 1.151 3.675 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.415 5.639 0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.124 4.037 0.705 1.00 0.00 H new ATOM 471 N GLY A 33 2.722 5.555 0.570 1.00 0.00 N ATOM 472 CA GLY A 33 3.746 6.561 0.728 1.00 0.00 C ATOM 473 C GLY A 33 3.568 7.656 -0.287 1.00 0.00 C ATOM 474 O GLY A 33 2.435 7.943 -0.674 1.00 0.00 O ATOM 0 H GLY A 33 2.626 5.193 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.702 6.979 1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.731 6.108 0.614 1.00 0.00 H new ATOM 478 N SER A 34 4.668 8.257 -0.730 1.00 0.00 N ATOM 479 CA SER A 34 4.609 9.325 -1.719 1.00 0.00 C ATOM 480 C SER A 34 3.642 10.408 -1.242 1.00 0.00 C ATOM 481 O SER A 34 2.612 10.633 -1.865 1.00 0.00 O ATOM 482 CB SER A 34 4.156 8.759 -3.070 1.00 0.00 C ATOM 483 OG SER A 34 4.723 7.475 -3.304 1.00 0.00 O ATOM 0 H SER A 34 5.611 8.022 -0.419 1.00 0.00 H new ATOM 0 HA SER A 34 5.599 9.764 -1.842 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.068 8.689 -3.092 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.448 9.440 -3.869 1.00 0.00 H new ATOM 0 HG SER A 34 4.550 7.205 -4.230 1.00 0.00 H new ATOM 489 N PHE A 35 3.976 11.013 -0.099 1.00 0.00 N ATOM 490 CA PHE A 35 3.158 12.043 0.571 1.00 0.00 C ATOM 491 C PHE A 35 2.376 12.981 -0.364 1.00 0.00 C ATOM 492 O PHE A 35 1.303 13.459 0.008 1.00 0.00 O ATOM 493 CB PHE A 35 4.029 12.856 1.541 1.00 0.00 C ATOM 494 CG PHE A 35 5.285 13.426 0.936 1.00 0.00 C ATOM 495 CD1 PHE A 35 5.241 14.549 0.125 1.00 0.00 C ATOM 496 CD2 PHE A 35 6.513 12.836 1.184 1.00 0.00 C ATOM 497 CE1 PHE A 35 6.395 15.070 -0.426 1.00 0.00 C ATOM 498 CE2 PHE A 35 7.670 13.352 0.635 1.00 0.00 C ATOM 499 CZ PHE A 35 7.611 14.470 -0.171 1.00 0.00 C ATOM 0 H PHE A 35 4.839 10.800 0.401 1.00 0.00 H new ATOM 0 HA PHE A 35 2.390 11.490 1.111 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.433 13.675 1.944 1.00 0.00 H new ATOM 0 HB3 PHE A 35 4.304 12.219 2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 35 4.292 15.023 -0.079 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.566 11.961 1.815 1.00 0.00 H new ATOM 0 HE1 PHE A 35 6.346 15.946 -1.056 1.00 0.00 H new ATOM 0 HE2 PHE A 35 8.621 12.881 0.836 1.00 0.00 H new ATOM 0 HZ PHE A 35 8.515 14.875 -0.602 1.00 0.00 H new ATOM 509 N LEU A 36 2.893 13.259 -1.553 1.00 0.00 N ATOM 510 CA LEU A 36 2.200 14.143 -2.484 1.00 0.00 C ATOM 511 C LEU A 36 0.907 13.512 -3.017 1.00 0.00 C ATOM 512 O LEU A 36 -0.123 14.182 -3.110 1.00 0.00 O ATOM 513 CB LEU A 36 3.115 14.528 -3.646 1.00 0.00 C ATOM 514 CG LEU A 36 4.295 15.427 -3.274 1.00 0.00 C ATOM 515 CD1 LEU A 36 5.099 15.788 -4.512 1.00 0.00 C ATOM 516 CD2 LEU A 36 3.808 16.685 -2.569 1.00 0.00 C ATOM 0 H LEU A 36 3.781 12.890 -1.895 1.00 0.00 H new ATOM 0 HA LEU A 36 1.928 15.043 -1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.502 13.616 -4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.519 15.034 -4.405 1.00 0.00 H new ATOM 0 HG LEU A 36 4.942 14.879 -2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.935 16.428 -4.229 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.480 14.878 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.460 16.317 -5.219 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.662 17.312 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.139 17.236 -3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.274 16.409 -1.660 1.00 0.00 H new ATOM 528 N ASN A 37 0.961 12.235 -3.373 1.00 0.00 N ATOM 529 CA ASN A 37 -0.214 11.539 -3.904 1.00 0.00 C ATOM 530 C ASN A 37 -0.788 10.561 -2.878 1.00 0.00 C ATOM 531 O ASN A 37 -1.990 10.303 -2.858 1.00 0.00 O ATOM 532 CB ASN A 37 0.149 10.799 -5.194 1.00 0.00 C ATOM 533 CG ASN A 37 -1.067 10.408 -6.016 1.00 0.00 C ATOM 534 OD1 ASN A 37 -1.920 9.644 -5.574 1.00 0.00 O ATOM 535 ND2 ASN A 37 -1.143 10.928 -7.228 1.00 0.00 N ATOM 0 H ASN A 37 1.800 11.658 -3.306 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.978 12.285 -4.123 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.801 11.431 -5.798 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.716 9.902 -4.945 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.931 10.698 -7.833 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.413 11.559 -7.559 1.00 0.00 H new ATOM 542 N VAL A 38 0.091 10.030 -2.029 1.00 0.00 N ATOM 543 CA VAL A 38 -0.286 9.073 -0.975 1.00 0.00 C ATOM 544 C VAL A 38 -0.759 7.757 -1.588 1.00 0.00 C ATOM 545 O VAL A 38 -1.798 7.195 -1.225 1.00 0.00 O ATOM 546 CB VAL A 38 -1.344 9.653 -0.022 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.479 8.801 1.233 1.00 0.00 C ATOM 548 CG2 VAL A 38 -0.986 11.083 0.340 1.00 0.00 C ATOM 0 H VAL A 38 1.087 10.248 -2.048 1.00 0.00 H new ATOM 0 HA VAL A 38 0.604 8.875 -0.378 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.307 9.647 -0.532 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.234 9.235 1.888 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.777 7.790 0.956 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.522 8.767 1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.740 11.487 1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.013 11.101 0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.948 11.689 -0.565 1.00 0.00 H new ATOM 558 N ASN A 39 0.042 7.274 -2.523 1.00 0.00 N ATOM 559 CA ASN A 39 -0.224 6.027 -3.222 1.00 0.00 C ATOM 560 C ASN A 39 -0.112 4.851 -2.265 1.00 0.00 C ATOM 561 O ASN A 39 0.903 4.700 -1.589 1.00 0.00 O ATOM 562 CB ASN A 39 0.788 5.845 -4.355 1.00 0.00 C ATOM 563 CG ASN A 39 0.752 6.964 -5.364 1.00 0.00 C ATOM 564 OD1 ASN A 39 -0.148 7.041 -6.199 1.00 0.00 O ATOM 565 ND2 ASN A 39 1.726 7.853 -5.275 1.00 0.00 N ATOM 0 H ASN A 39 0.900 7.738 -2.820 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.234 6.065 -3.629 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.790 5.777 -3.932 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.591 4.900 -4.862 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.753 8.646 -5.916 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.451 7.746 -4.565 1.00 0.00 H new ATOM 572 N CYS A 40 -1.139 4.014 -2.217 1.00 0.00 N ATOM 573 CA CYS A 40 -1.119 2.845 -1.348 1.00 0.00 C ATOM 574 C CYS A 40 -0.166 1.811 -1.920 1.00 0.00 C ATOM 575 O CYS A 40 -0.436 1.218 -2.969 1.00 0.00 O ATOM 576 CB CYS A 40 -2.524 2.258 -1.190 1.00 0.00 C ATOM 577 SG CYS A 40 -2.598 0.709 -0.228 1.00 0.00 S ATOM 0 H CYS A 40 -1.992 4.121 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.773 3.143 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.161 3.000 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.940 2.075 -2.181 1.00 0.00 H new ATOM 582 N TRP A 41 0.962 1.620 -1.249 1.00 0.00 N ATOM 583 CA TRP A 41 1.954 0.678 -1.719 1.00 0.00 C ATOM 584 C TRP A 41 1.890 -0.641 -0.975 1.00 0.00 C ATOM 585 O TRP A 41 2.125 -0.701 0.232 1.00 0.00 O ATOM 586 CB TRP A 41 3.365 1.264 -1.610 1.00 0.00 C ATOM 587 CG TRP A 41 3.605 2.416 -2.536 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.823 3.717 -2.189 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.642 2.369 -3.968 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.998 4.484 -3.316 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.889 3.680 -4.421 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.493 1.347 -4.910 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.988 3.994 -5.773 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.592 1.662 -6.252 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.836 2.975 -6.672 1.00 0.00 C ATOM 0 H TRP A 41 1.207 2.103 -0.385 1.00 0.00 H new ATOM 0 HA TRP A 41 1.726 0.485 -2.767 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.536 1.590 -0.584 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.093 0.480 -1.821 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.854 4.090 -1.176 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.179 5.488 -3.328 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.304 0.331 -4.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.178 5.006 -6.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.479 0.881 -6.990 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.906 3.188 -7.729 1.00 0.00 H new ATOM 606 N CYS A 42 1.607 -1.702 -1.709 1.00 0.00 N ATOM 607 CA CYS A 42 1.552 -3.028 -1.132 1.00 0.00 C ATOM 608 C CYS A 42 2.930 -3.654 -1.168 1.00 0.00 C ATOM 609 O CYS A 42 3.541 -3.752 -2.236 1.00 0.00 O ATOM 610 CB CYS A 42 0.569 -3.913 -1.895 1.00 0.00 C ATOM 611 SG CYS A 42 -1.180 -3.529 -1.589 1.00 0.00 S ATOM 0 H CYS A 42 1.411 -1.668 -2.709 1.00 0.00 H new ATOM 0 HA CYS A 42 1.211 -2.942 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.768 -3.819 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.752 -4.954 -1.627 1.00 0.00 H new ATOM 616 N GLU A 43 3.415 -4.088 -0.012 1.00 0.00 N ATOM 617 CA GLU A 43 4.720 -4.720 0.076 1.00 0.00 C ATOM 618 C GLU A 43 4.667 -6.085 -0.588 1.00 0.00 C ATOM 619 O GLU A 43 4.364 -7.098 0.044 1.00 0.00 O ATOM 620 CB GLU A 43 5.169 -4.822 1.531 1.00 0.00 C ATOM 621 CG GLU A 43 5.411 -3.463 2.161 1.00 0.00 C ATOM 622 CD GLU A 43 5.826 -3.543 3.612 1.00 0.00 C ATOM 623 OE1 GLU A 43 6.845 -4.198 3.911 1.00 0.00 O ATOM 624 OE2 GLU A 43 5.142 -2.932 4.459 1.00 0.00 O ATOM 0 H GLU A 43 2.922 -4.013 0.878 1.00 0.00 H new ATOM 0 HA GLU A 43 5.455 -4.110 -0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.411 -5.355 2.105 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.084 -5.412 1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.184 -2.941 1.597 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.502 -2.867 2.082 1.00 0.00 H new ATOM 631 N THR A 44 4.929 -6.075 -1.881 1.00 0.00 N ATOM 632 CA THR A 44 4.893 -7.271 -2.693 1.00 0.00 C ATOM 633 C THR A 44 6.109 -8.150 -2.423 1.00 0.00 C ATOM 634 O THR A 44 5.981 -9.388 -2.508 1.00 0.00 O ATOM 635 CB THR A 44 4.838 -6.878 -4.179 1.00 0.00 C ATOM 636 OG1 THR A 44 3.976 -5.739 -4.324 1.00 0.00 O ATOM 637 CG2 THR A 44 4.317 -8.023 -5.034 1.00 0.00 C ATOM 638 OXT THR A 44 7.186 -7.595 -2.119 1.00 0.00 O ATOM 0 H THR A 44 5.174 -5.231 -2.398 1.00 0.00 H new ATOM 0 HA THR A 44 4.002 -7.844 -2.435 1.00 0.00 H new ATOM 0 HB THR A 44 5.847 -6.639 -4.516 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.071 -5.974 -4.031 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.290 -7.714 -6.079 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.975 -8.885 -4.928 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.312 -8.292 -4.709 1.00 0.00 H new TER 646 THR A 44