USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 31 GLN :FLIP amide:sc= -2.83 F(o=-4.3!,f=-2.5) USER MOD Set 1.2: A 35 ASN :FLIP amide:sc= 0.28 X(o=-2.9,f=-2.5) USER MOD Set 2.1: A 5 SER OG : rot -73:sc= 0.491 USER MOD Set 2.2: A 11 HIS : no HD1:sc= 0 X(o=0.49,f=0.28) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0487 USER MOD Single : A 8 GLN :FLIP amide:sc= -2.66 F(o=-3.9!,f=-2.7) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.34! C(o=-2.3!,f=-7.1!) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0355 (180deg=-0.284) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.34 K(o=-0.34,f=-5!) USER MOD Single : A 19 SER OG : rot -36:sc= 0.118 USER MOD Single : A 20 MET CE :methyl -161:sc= -0.105 (180deg=-0.583) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0161) USER MOD Single : A 34 HIS : no HD1:sc=-0.00295 X(o=-0.0029,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.637 17.057 -5.620 1.00 6.80 N ATOM 2 CA PRO A 1 -7.349 16.812 -4.341 1.00 6.23 C ATOM 3 C PRO A 1 -6.377 16.763 -3.164 1.00 6.01 C ATOM 4 O PRO A 1 -6.241 15.728 -2.514 1.00 5.64 O ATOM 5 CB PRO A 1 -8.108 15.499 -4.447 1.00 6.06 C ATOM 6 CG PRO A 1 -7.586 14.898 -5.705 1.00 6.65 C ATOM 7 CD PRO A 1 -7.155 16.059 -6.573 1.00 7.01 C ATOM 0 H2 PRO A 1 -5.629 16.959 -5.501 1.00 6.80 H new ATOM 0 H3 PRO A 1 -6.807 18.005 -5.956 1.00 6.80 H new ATOM 0 HA PRO A 1 -8.042 17.633 -4.160 1.00 6.23 H new ATOM 0 HB2 PRO A 1 -7.921 14.856 -3.587 1.00 6.06 H new ATOM 0 HB3 PRO A 1 -9.185 15.660 -4.496 1.00 6.06 H new ATOM 0 HG2 PRO A 1 -6.748 14.231 -5.501 1.00 6.65 H new ATOM 0 HG3 PRO A 1 -8.353 14.303 -6.201 1.00 6.65 H new ATOM 0 HD2 PRO A 1 -6.389 15.758 -7.288 1.00 7.01 H new ATOM 0 HD3 PRO A 1 -7.991 16.456 -7.149 1.00 7.01 H new ATOM 17 N PRO A 2 -5.708 17.887 -2.853 1.00 6.54 N ATOM 18 CA PRO A 2 -4.718 17.931 -1.779 1.00 6.81 C ATOM 19 C PRO A 2 -5.363 17.733 -0.413 1.00 6.30 C ATOM 20 O PRO A 2 -5.148 16.718 0.247 1.00 5.76 O ATOM 21 CB PRO A 2 -4.107 19.335 -1.885 1.00 7.86 C ATOM 22 CG PRO A 2 -4.564 19.877 -3.199 1.00 8.04 C ATOM 23 CD PRO A 2 -5.870 19.200 -3.495 1.00 7.24 C ATOM 0 HA PRO A 2 -3.978 17.136 -1.876 1.00 6.81 H new ATOM 0 HB2 PRO A 2 -4.439 19.969 -1.063 1.00 7.86 H new ATOM 0 HB3 PRO A 2 -3.019 19.293 -1.836 1.00 7.86 H new ATOM 0 HG2 PRO A 2 -4.687 20.959 -3.153 1.00 8.04 H new ATOM 0 HG3 PRO A 2 -3.833 19.672 -3.981 1.00 8.04 H new ATOM 0 HD2 PRO A 2 -6.714 19.751 -3.081 1.00 7.24 H new ATOM 0 HD3 PRO A 2 -6.044 19.108 -4.567 1.00 7.24 H new ATOM 31 N SER A 3 -6.190 18.689 -0.018 1.00 6.73 N ATOM 32 CA SER A 3 -6.856 18.642 1.272 1.00 6.64 C ATOM 33 C SER A 3 -8.150 17.840 1.200 1.00 6.39 C ATOM 34 O SER A 3 -9.035 17.975 2.049 1.00 6.48 O ATOM 35 CB SER A 3 -7.127 20.067 1.747 1.00 7.93 C ATOM 36 OG SER A 3 -7.520 20.889 0.658 1.00 8.52 O ATOM 0 H SER A 3 -6.416 19.511 -0.577 1.00 6.73 H new ATOM 0 HA SER A 3 -6.205 18.138 1.987 1.00 6.64 H new ATOM 0 HB2 SER A 3 -7.909 20.061 2.506 1.00 7.93 H new ATOM 0 HB3 SER A 3 -6.232 20.477 2.215 1.00 7.93 H new ATOM 0 HG SER A 3 -7.692 21.799 0.980 1.00 8.52 H new ATOM 42 N VAL A 4 -8.259 17.006 0.183 1.00 6.40 N ATOM 43 CA VAL A 4 -9.414 16.146 0.031 1.00 6.60 C ATOM 44 C VAL A 4 -9.060 14.729 0.439 1.00 5.64 C ATOM 45 O VAL A 4 -9.699 14.143 1.312 1.00 5.94 O ATOM 46 CB VAL A 4 -9.940 16.145 -1.419 1.00 7.26 C ATOM 47 CG1 VAL A 4 -11.125 15.202 -1.571 1.00 7.27 C ATOM 48 CG2 VAL A 4 -10.323 17.552 -1.844 1.00 8.21 C ATOM 0 H VAL A 4 -7.558 16.907 -0.552 1.00 6.40 H new ATOM 0 HA VAL A 4 -10.201 16.535 0.677 1.00 6.60 H new ATOM 0 HB VAL A 4 -9.141 15.789 -2.069 1.00 7.26 H new ATOM 0 HG11 VAL A 4 -11.475 15.221 -2.603 1.00 7.27 H new ATOM 0 HG12 VAL A 4 -10.819 14.189 -1.310 1.00 7.27 H new ATOM 0 HG13 VAL A 4 -11.930 15.520 -0.909 1.00 7.27 H new ATOM 0 HG21 VAL A 4 -10.692 17.535 -2.869 1.00 8.21 H new ATOM 0 HG22 VAL A 4 -11.103 17.932 -1.184 1.00 8.21 H new ATOM 0 HG23 VAL A 4 -9.449 18.201 -1.784 1.00 8.21 H new ATOM 58 N SER A 5 -8.023 14.186 -0.176 1.00 4.77 N ATOM 59 CA SER A 5 -7.645 12.806 0.072 1.00 4.08 C ATOM 60 C SER A 5 -6.694 12.674 1.259 1.00 3.34 C ATOM 61 O SER A 5 -6.481 11.567 1.751 1.00 3.23 O ATOM 62 CB SER A 5 -6.998 12.206 -1.170 1.00 4.20 C ATOM 63 OG SER A 5 -5.899 12.991 -1.597 1.00 4.47 O ATOM 0 H SER A 5 -7.431 14.676 -0.847 1.00 4.77 H new ATOM 0 HA SER A 5 -8.558 12.261 0.314 1.00 4.08 H new ATOM 0 HB2 SER A 5 -6.664 11.191 -0.956 1.00 4.20 H new ATOM 0 HB3 SER A 5 -7.734 12.137 -1.971 1.00 4.20 H new ATOM 0 HG SER A 5 -6.227 13.821 -2.001 1.00 4.47 H new ATOM 69 N GLU A 6 -6.140 13.793 1.738 1.00 3.43 N ATOM 70 CA GLU A 6 -5.173 13.746 2.833 1.00 3.30 C ATOM 71 C GLU A 6 -5.776 13.116 4.088 1.00 3.39 C ATOM 72 O GLU A 6 -5.061 12.594 4.939 1.00 3.52 O ATOM 73 CB GLU A 6 -4.643 15.148 3.148 1.00 4.24 C ATOM 74 CG GLU A 6 -5.713 16.150 3.545 1.00 4.80 C ATOM 75 CD GLU A 6 -5.122 17.464 4.021 1.00 5.80 C ATOM 76 OE1 GLU A 6 -4.526 18.188 3.197 1.00 6.26 O ATOM 77 OE2 GLU A 6 -5.253 17.783 5.220 1.00 6.37 O ATOM 0 H GLU A 6 -6.343 14.729 1.388 1.00 3.43 H new ATOM 0 HA GLU A 6 -4.342 13.120 2.508 1.00 3.30 H new ATOM 0 HB2 GLU A 6 -3.914 15.075 3.955 1.00 4.24 H new ATOM 0 HB3 GLU A 6 -4.114 15.528 2.274 1.00 4.24 H new ATOM 0 HG2 GLU A 6 -6.368 16.336 2.694 1.00 4.80 H new ATOM 0 HG3 GLU A 6 -6.331 15.724 4.336 1.00 4.80 H new ATOM 84 N ILE A 7 -7.099 13.143 4.176 1.00 3.83 N ATOM 85 CA ILE A 7 -7.792 12.643 5.351 1.00 4.52 C ATOM 86 C ILE A 7 -8.043 11.138 5.269 1.00 4.61 C ATOM 87 O ILE A 7 -7.958 10.435 6.277 1.00 5.08 O ATOM 88 CB ILE A 7 -9.133 13.382 5.553 1.00 5.63 C ATOM 89 CG1 ILE A 7 -8.897 14.895 5.620 1.00 6.10 C ATOM 90 CG2 ILE A 7 -9.841 12.900 6.811 1.00 6.54 C ATOM 91 CD1 ILE A 7 -7.924 15.315 6.701 1.00 6.18 C ATOM 0 H ILE A 7 -7.712 13.506 3.446 1.00 3.83 H new ATOM 0 HA ILE A 7 -7.143 12.833 6.206 1.00 4.52 H new ATOM 0 HB ILE A 7 -9.775 13.161 4.700 1.00 5.63 H new ATOM 0 HG12 ILE A 7 -8.524 15.238 4.655 1.00 6.10 H new ATOM 0 HG13 ILE A 7 -9.851 15.395 5.789 1.00 6.10 H new ATOM 0 HG21 ILE A 7 -10.782 13.438 6.928 1.00 6.54 H new ATOM 0 HG22 ILE A 7 -10.041 11.832 6.729 1.00 6.54 H new ATOM 0 HG23 ILE A 7 -9.208 13.085 7.679 1.00 6.54 H new ATOM 0 HD11 ILE A 7 -7.809 16.399 6.686 1.00 6.18 H new ATOM 0 HD12 ILE A 7 -8.305 15.004 7.674 1.00 6.18 H new ATOM 0 HD13 ILE A 7 -6.957 14.845 6.523 1.00 6.18 H new ATOM 103 N GLN A 8 -8.337 10.633 4.075 1.00 4.60 N ATOM 104 CA GLN A 8 -8.685 9.224 3.936 1.00 5.35 C ATOM 105 C GLN A 8 -7.467 8.414 3.537 1.00 4.94 C ATOM 106 O GLN A 8 -7.240 7.324 4.056 1.00 5.66 O ATOM 107 CB GLN A 8 -9.800 9.012 2.904 1.00 6.24 C ATOM 108 CG GLN A 8 -11.050 9.838 3.160 1.00 6.35 C ATOM 109 CD GLN A 8 -10.911 11.265 2.669 1.00 6.13 C ATOM 110 OE1 GLN A 8 -10.202 11.439 1.565 1.00 6.54 O flip ATOM 111 NE2 GLN A 8 -11.463 12.197 3.252 1.00 5.87 N flip ATOM 0 H GLN A 8 -8.342 11.166 3.206 1.00 4.60 H new ATOM 0 HA GLN A 8 -9.049 8.885 4.906 1.00 5.35 H new ATOM 0 HB2 GLN A 8 -9.414 9.254 1.914 1.00 6.24 H new ATOM 0 HB3 GLN A 8 -10.072 7.957 2.891 1.00 6.24 H new ATOM 0 HG2 GLN A 8 -11.900 9.368 2.666 1.00 6.35 H new ATOM 0 HG3 GLN A 8 -11.266 9.844 4.228 1.00 6.35 H new ATOM 0 HE21 GLN A 8 -12.001 12.021 4.101 1.00 5.87 H new ATOM 0 HE22 GLN A 8 -11.383 13.146 2.887 1.00 5.87 H new ATOM 120 N LEU A 9 -6.681 8.957 2.620 1.00 4.15 N ATOM 121 CA LEU A 9 -5.509 8.259 2.123 1.00 4.29 C ATOM 122 C LEU A 9 -4.322 8.509 3.042 1.00 3.89 C ATOM 123 O LEU A 9 -3.406 7.694 3.095 1.00 4.61 O ATOM 124 CB LEU A 9 -5.166 8.719 0.700 1.00 4.23 C ATOM 125 CG LEU A 9 -6.330 8.741 -0.304 1.00 4.89 C ATOM 126 CD1 LEU A 9 -5.806 8.877 -1.725 1.00 5.68 C ATOM 127 CD2 LEU A 9 -7.204 7.501 -0.164 1.00 5.35 C ATOM 0 H LEU A 9 -6.834 9.877 2.207 1.00 4.15 H new ATOM 0 HA LEU A 9 -5.731 7.192 2.102 1.00 4.29 H new ATOM 0 HB2 LEU A 9 -4.743 9.722 0.757 1.00 4.23 H new ATOM 0 HB3 LEU A 9 -4.387 8.066 0.307 1.00 4.23 H new ATOM 0 HG LEU A 9 -6.950 9.609 -0.081 1.00 4.89 H new ATOM 0 HD11 LEU A 9 -6.644 8.891 -2.422 1.00 5.68 H new ATOM 0 HD12 LEU A 9 -5.242 9.805 -1.817 1.00 5.68 H new ATOM 0 HD13 LEU A 9 -5.156 8.033 -1.956 1.00 5.68 H new ATOM 0 HD21 LEU A 9 -8.018 7.546 -0.887 1.00 5.35 H new ATOM 0 HD22 LEU A 9 -6.604 6.610 -0.348 1.00 5.35 H new ATOM 0 HD23 LEU A 9 -7.616 7.458 0.844 1.00 5.35 H new ATOM 139 N MET A 10 -4.367 9.625 3.778 1.00 3.12 N ATOM 140 CA MET A 10 -3.300 10.017 4.691 1.00 3.13 C ATOM 141 C MET A 10 -1.932 9.930 4.030 1.00 3.16 C ATOM 142 O MET A 10 -1.271 8.904 4.096 1.00 2.77 O ATOM 143 CB MET A 10 -3.324 9.144 5.944 1.00 3.04 C ATOM 144 CG MET A 10 -4.427 9.502 6.922 1.00 3.79 C ATOM 145 SD MET A 10 -4.353 8.513 8.424 1.00 4.36 S ATOM 146 CE MET A 10 -5.662 9.262 9.384 1.00 5.35 C ATOM 0 H MET A 10 -5.149 10.280 3.754 1.00 3.12 H new ATOM 0 HA MET A 10 -3.475 11.056 4.969 1.00 3.13 H new ATOM 0 HB2 MET A 10 -3.440 8.102 5.647 1.00 3.04 H new ATOM 0 HB3 MET A 10 -2.362 9.226 6.450 1.00 3.04 H new ATOM 0 HG2 MET A 10 -4.352 10.558 7.181 1.00 3.79 H new ATOM 0 HG3 MET A 10 -5.395 9.359 6.443 1.00 3.79 H new ATOM 0 HE1 MET A 10 -5.742 8.757 10.347 1.00 5.35 H new ATOM 0 HE2 MET A 10 -5.438 10.317 9.544 1.00 5.35 H new ATOM 0 HE3 MET A 10 -6.606 9.169 8.847 1.00 5.35 H new ATOM 156 N HIS A 11 -1.476 11.020 3.431 1.00 4.05 N ATOM 157 CA HIS A 11 -0.180 11.021 2.756 1.00 4.55 C ATOM 158 C HIS A 11 0.952 10.970 3.775 1.00 4.68 C ATOM 159 O HIS A 11 2.127 11.075 3.429 1.00 5.12 O ATOM 160 CB HIS A 11 -0.038 12.247 1.852 1.00 5.74 C ATOM 161 CG HIS A 11 -0.961 12.223 0.672 1.00 6.26 C ATOM 162 ND1 HIS A 11 -1.934 13.172 0.454 1.00 6.93 N ATOM 163 CD2 HIS A 11 -1.054 11.350 -0.360 1.00 6.58 C ATOM 164 CE1 HIS A 11 -2.588 12.884 -0.657 1.00 7.56 C ATOM 165 NE2 HIS A 11 -2.072 11.782 -1.172 1.00 7.39 N ATOM 0 H HIS A 11 -1.976 11.908 3.396 1.00 4.05 H new ATOM 0 HA HIS A 11 -0.120 10.131 2.130 1.00 4.55 H new ATOM 0 HB2 HIS A 11 -0.231 13.146 2.437 1.00 5.74 H new ATOM 0 HB3 HIS A 11 0.991 12.312 1.498 1.00 5.74 H new ATOM 0 HD2 HIS A 11 -0.440 10.475 -0.515 1.00 6.58 H new ATOM 0 HE1 HIS A 11 -3.406 13.453 -1.074 1.00 7.56 H new ATOM 0 HE2 HIS A 11 -2.380 11.327 -2.032 1.00 7.39 H new ATOM 174 N ASN A 12 0.579 10.798 5.033 1.00 4.58 N ATOM 175 CA ASN A 12 1.525 10.628 6.111 1.00 5.02 C ATOM 176 C ASN A 12 1.910 9.156 6.281 1.00 4.43 C ATOM 177 O ASN A 12 2.531 8.796 7.285 1.00 4.99 O ATOM 178 CB ASN A 12 0.943 11.186 7.413 1.00 5.61 C ATOM 179 CG ASN A 12 -0.336 10.496 7.870 1.00 5.42 C ATOM 180 OD1 ASN A 12 -0.565 9.312 7.616 1.00 5.12 O ATOM 181 ND2 ASN A 12 -1.186 11.240 8.558 1.00 5.94 N ATOM 0 H ASN A 12 -0.396 10.773 5.331 1.00 4.58 H new ATOM 0 HA ASN A 12 2.430 11.182 5.863 1.00 5.02 H new ATOM 0 HB2 ASN A 12 1.692 11.097 8.200 1.00 5.61 H new ATOM 0 HB3 ASN A 12 0.742 12.249 7.282 1.00 5.61 H new ATOM 0 HD21 ASN A 12 -2.060 10.837 8.895 1.00 5.94 H new ATOM 0 HD22 ASN A 12 -0.967 12.217 8.752 1.00 5.94 H new ATOM 188 N ARG A 13 1.516 8.308 5.317 1.00 3.63 N ATOM 189 CA ARG A 13 1.930 6.902 5.329 1.00 3.51 C ATOM 190 C ARG A 13 3.446 6.854 5.473 1.00 3.96 C ATOM 191 O ARG A 13 4.164 7.580 4.784 1.00 4.66 O ATOM 192 CB ARG A 13 1.539 6.149 4.041 1.00 3.48 C ATOM 193 CG ARG A 13 0.119 6.371 3.523 1.00 3.32 C ATOM 194 CD ARG A 13 -0.966 6.125 4.568 1.00 3.24 C ATOM 195 NE ARG A 13 -0.809 4.863 5.290 1.00 3.95 N ATOM 196 CZ ARG A 13 -1.518 4.546 6.371 1.00 4.46 C ATOM 197 NH1 ARG A 13 -2.388 5.417 6.872 1.00 4.33 N ATOM 198 NH2 ARG A 13 -1.359 3.365 6.947 1.00 5.45 N ATOM 0 H ARG A 13 0.920 8.569 4.532 1.00 3.63 H new ATOM 0 HA ARG A 13 1.421 6.414 6.160 1.00 3.51 H new ATOM 0 HB2 ARG A 13 2.237 6.435 3.254 1.00 3.48 H new ATOM 0 HB3 ARG A 13 1.675 5.082 4.216 1.00 3.48 H new ATOM 0 HG2 ARG A 13 0.032 7.394 3.157 1.00 3.32 H new ATOM 0 HG3 ARG A 13 -0.054 5.712 2.672 1.00 3.32 H new ATOM 0 HD2 ARG A 13 -0.962 6.947 5.284 1.00 3.24 H new ATOM 0 HD3 ARG A 13 -1.940 6.135 4.078 1.00 3.24 H new ATOM 0 HE ARG A 13 -0.121 4.192 4.948 1.00 3.95 H new ATOM 0 HH11 ARG A 13 -2.512 6.327 6.428 1.00 4.33 H new ATOM 0 HH12 ARG A 13 -2.932 5.175 7.700 1.00 4.33 H new ATOM 0 HH21 ARG A 13 -0.692 2.696 6.563 1.00 5.45 H new ATOM 0 HH22 ARG A 13 -1.903 3.124 7.775 1.00 5.45 H new ATOM 212 N GLY A 14 3.917 5.997 6.370 1.00 3.81 N ATOM 213 CA GLY A 14 5.314 6.006 6.766 1.00 4.29 C ATOM 214 C GLY A 14 6.271 5.750 5.622 1.00 4.26 C ATOM 215 O GLY A 14 7.414 6.204 5.663 1.00 4.81 O ATOM 0 H GLY A 14 3.350 5.288 6.835 1.00 3.81 H new ATOM 0 HA2 GLY A 14 5.549 6.971 7.216 1.00 4.29 H new ATOM 0 HA3 GLY A 14 5.470 5.249 7.535 1.00 4.29 H new ATOM 219 N LYS A 15 5.811 5.005 4.612 1.00 3.86 N ATOM 220 CA LYS A 15 6.640 4.648 3.455 1.00 4.24 C ATOM 221 C LYS A 15 7.849 3.838 3.903 1.00 3.85 C ATOM 222 O LYS A 15 8.834 3.702 3.179 1.00 4.30 O ATOM 223 CB LYS A 15 7.091 5.898 2.689 1.00 5.12 C ATOM 224 CG LYS A 15 5.948 6.666 2.053 1.00 5.79 C ATOM 225 CD LYS A 15 5.197 5.813 1.042 1.00 6.54 C ATOM 226 CE LYS A 15 4.059 6.588 0.402 1.00 7.32 C ATOM 227 NZ LYS A 15 4.545 7.795 -0.320 1.00 8.35 N ATOM 0 H LYS A 15 4.861 4.635 4.572 1.00 3.86 H new ATOM 0 HA LYS A 15 6.036 4.040 2.781 1.00 4.24 H new ATOM 0 HB2 LYS A 15 7.626 6.558 3.371 1.00 5.12 H new ATOM 0 HB3 LYS A 15 7.796 5.603 1.912 1.00 5.12 H new ATOM 0 HG2 LYS A 15 5.260 7.004 2.828 1.00 5.79 H new ATOM 0 HG3 LYS A 15 6.337 7.558 1.561 1.00 5.79 H new ATOM 0 HD2 LYS A 15 5.886 5.470 0.270 1.00 6.54 H new ATOM 0 HD3 LYS A 15 4.803 4.924 1.535 1.00 6.54 H new ATOM 0 HE2 LYS A 15 3.525 5.940 -0.293 1.00 7.32 H new ATOM 0 HE3 LYS A 15 3.347 6.887 1.171 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 3.789 8.161 -0.933 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 4.817 8.526 0.369 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 5.370 7.543 -0.901 1.00 8.35 H new ATOM 241 N HIS A 16 7.751 3.304 5.107 1.00 3.42 N ATOM 242 CA HIS A 16 8.827 2.555 5.724 1.00 3.29 C ATOM 243 C HIS A 16 8.804 1.118 5.227 1.00 3.28 C ATOM 244 O HIS A 16 9.590 0.721 4.369 1.00 3.96 O ATOM 245 CB HIS A 16 8.642 2.595 7.244 1.00 3.19 C ATOM 246 CG HIS A 16 9.820 2.097 8.028 1.00 3.64 C ATOM 247 ND1 HIS A 16 10.766 2.938 8.572 1.00 4.15 N ATOM 248 CD2 HIS A 16 10.194 0.842 8.374 1.00 4.09 C ATOM 249 CE1 HIS A 16 11.672 2.224 9.215 1.00 4.69 C ATOM 250 NE2 HIS A 16 11.347 0.953 9.109 1.00 4.72 N ATOM 0 H HIS A 16 6.916 3.379 5.687 1.00 3.42 H new ATOM 0 HA HIS A 16 9.789 2.995 5.462 1.00 3.29 H new ATOM 0 HB2 HIS A 16 8.429 3.621 7.544 1.00 3.19 H new ATOM 0 HB3 HIS A 16 7.768 1.998 7.507 1.00 3.19 H new ATOM 0 HD2 HIS A 16 9.681 -0.074 8.119 1.00 4.09 H new ATOM 0 HE1 HIS A 16 12.532 2.616 9.738 1.00 4.69 H new ATOM 0 HE2 HIS A 16 11.870 0.174 9.510 1.00 4.72 H new ATOM 259 N LEU A 17 7.873 0.358 5.769 1.00 2.85 N ATOM 260 CA LEU A 17 7.649 -1.001 5.361 1.00 3.18 C ATOM 261 C LEU A 17 6.149 -1.244 5.323 1.00 2.78 C ATOM 262 O LEU A 17 5.614 -2.098 6.026 1.00 3.39 O ATOM 263 CB LEU A 17 8.346 -1.967 6.323 1.00 3.74 C ATOM 264 CG LEU A 17 8.104 -3.441 6.045 1.00 4.27 C ATOM 265 CD1 LEU A 17 8.937 -3.882 4.858 1.00 4.88 C ATOM 266 CD2 LEU A 17 8.414 -4.276 7.277 1.00 4.78 C ATOM 0 H LEU A 17 7.249 0.676 6.511 1.00 2.85 H new ATOM 0 HA LEU A 17 8.069 -1.174 4.370 1.00 3.18 H new ATOM 0 HB2 LEU A 17 9.419 -1.778 6.289 1.00 3.74 H new ATOM 0 HB3 LEU A 17 8.016 -1.746 7.338 1.00 3.74 H new ATOM 0 HG LEU A 17 7.052 -3.591 5.803 1.00 4.27 H new ATOM 0 HD11 LEU A 17 8.760 -4.940 4.662 1.00 4.88 H new ATOM 0 HD12 LEU A 17 8.657 -3.299 3.981 1.00 4.88 H new ATOM 0 HD13 LEU A 17 9.993 -3.725 5.076 1.00 4.88 H new ATOM 0 HD21 LEU A 17 8.235 -5.329 7.058 1.00 4.78 H new ATOM 0 HD22 LEU A 17 9.458 -4.137 7.558 1.00 4.78 H new ATOM 0 HD23 LEU A 17 7.772 -3.962 8.100 1.00 4.78 H new ATOM 278 N ASN A 18 5.461 -0.469 4.494 1.00 2.19 N ATOM 279 CA ASN A 18 4.015 -0.548 4.413 1.00 1.93 C ATOM 280 C ASN A 18 3.597 -1.743 3.572 1.00 2.25 C ATOM 281 O ASN A 18 2.491 -1.786 3.053 1.00 2.30 O ATOM 282 CB ASN A 18 3.415 0.739 3.827 1.00 1.95 C ATOM 283 CG ASN A 18 3.846 1.996 4.561 1.00 2.28 C ATOM 284 OD1 ASN A 18 3.834 3.091 3.996 1.00 2.71 O ATOM 285 ND2 ASN A 18 4.268 1.850 5.804 1.00 2.47 N ATOM 0 H ASN A 18 5.884 0.219 3.871 1.00 2.19 H new ATOM 0 HA ASN A 18 3.633 -0.670 5.426 1.00 1.93 H new ATOM 0 HB2 ASN A 18 3.705 0.822 2.780 1.00 1.95 H new ATOM 0 HB3 ASN A 18 2.328 0.668 3.852 1.00 1.95 H new ATOM 0 HD21 ASN A 18 4.598 2.660 6.329 1.00 2.47 H new ATOM 0 HD22 ASN A 18 4.263 0.927 6.239 1.00 2.47 H new ATOM 292 N SER A 19 4.475 -2.734 3.477 1.00 2.89 N ATOM 293 CA SER A 19 4.223 -3.919 2.673 1.00 3.53 C ATOM 294 C SER A 19 3.096 -4.744 3.285 1.00 3.72 C ATOM 295 O SER A 19 2.648 -5.722 2.704 1.00 4.14 O ATOM 296 CB SER A 19 5.502 -4.758 2.568 1.00 4.45 C ATOM 297 OG SER A 19 5.389 -5.756 1.565 1.00 5.09 O ATOM 0 H SER A 19 5.377 -2.737 3.953 1.00 2.89 H new ATOM 0 HA SER A 19 3.920 -3.610 1.673 1.00 3.53 H new ATOM 0 HB2 SER A 19 6.347 -4.108 2.342 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.710 -5.228 3.529 1.00 4.45 H new ATOM 0 HG SER A 19 4.472 -6.101 1.549 1.00 5.09 H new ATOM 303 N MET A 20 2.632 -4.329 4.457 1.00 3.63 N ATOM 304 CA MET A 20 1.534 -5.001 5.128 1.00 4.17 C ATOM 305 C MET A 20 0.267 -4.220 4.874 1.00 3.62 C ATOM 306 O MET A 20 -0.844 -4.692 5.076 1.00 4.03 O ATOM 307 CB MET A 20 1.822 -5.068 6.622 1.00 4.80 C ATOM 308 CG MET A 20 1.654 -3.729 7.330 1.00 4.40 C ATOM 309 SD MET A 20 2.062 -3.797 9.087 1.00 5.36 S ATOM 310 CE MET A 20 0.853 -4.986 9.663 1.00 5.65 C ATOM 0 H MET A 20 3.004 -3.525 4.963 1.00 3.63 H new ATOM 0 HA MET A 20 1.419 -6.016 4.748 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.157 -5.799 7.081 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.841 -5.425 6.773 1.00 4.80 H new ATOM 0 HG2 MET A 20 2.288 -2.987 6.845 1.00 4.40 H new ATOM 0 HG3 MET A 20 0.624 -3.392 7.216 1.00 4.40 H new ATOM 0 HE1 MET A 20 0.739 -4.895 10.743 1.00 5.65 H new ATOM 0 HE2 MET A 20 -0.105 -4.794 9.179 1.00 5.65 H new ATOM 0 HE3 MET A 20 1.188 -5.994 9.418 1.00 5.65 H new ATOM 320 N GLU A 21 0.489 -3.001 4.450 1.00 2.82 N ATOM 321 CA GLU A 21 -0.565 -2.091 4.059 1.00 2.45 C ATOM 322 C GLU A 21 -0.951 -2.335 2.616 1.00 1.91 C ATOM 323 O GLU A 21 -2.091 -2.688 2.318 1.00 2.00 O ATOM 324 CB GLU A 21 -0.082 -0.651 4.241 1.00 2.25 C ATOM 325 CG GLU A 21 0.138 -0.315 5.693 1.00 2.89 C ATOM 326 CD GLU A 21 0.631 1.097 5.913 1.00 3.67 C ATOM 327 OE1 GLU A 21 0.178 2.012 5.201 1.00 4.31 O ATOM 328 OE2 GLU A 21 1.483 1.298 6.801 1.00 3.98 O ATOM 0 H GLU A 21 1.424 -2.603 4.364 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.441 -2.259 4.685 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.847 -0.507 3.690 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -0.815 0.035 3.816 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -0.796 -0.455 6.237 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.860 -1.014 6.115 1.00 2.89 H new ATOM 335 N ARG A 22 0.032 -2.180 1.735 1.00 1.71 N ATOM 336 CA ARG A 22 -0.176 -2.292 0.296 1.00 1.84 C ATOM 337 C ARG A 22 -0.950 -3.526 -0.080 1.00 2.09 C ATOM 338 O ARG A 22 -2.050 -3.431 -0.612 1.00 1.80 O ATOM 339 CB ARG A 22 1.138 -2.368 -0.452 1.00 2.59 C ATOM 340 CG ARG A 22 1.854 -1.042 -0.663 1.00 2.85 C ATOM 341 CD ARG A 22 2.820 -0.753 0.469 1.00 2.77 C ATOM 342 NE ARG A 22 3.472 0.544 0.347 1.00 2.85 N ATOM 343 CZ ARG A 22 4.615 0.740 -0.299 1.00 3.71 C ATOM 344 NH1 ARG A 22 5.268 -0.283 -0.837 1.00 4.62 N ATOM 345 NH2 ARG A 22 5.119 1.965 -0.382 1.00 3.92 N ATOM 0 H ARG A 22 0.995 -1.973 1.999 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.735 -1.397 0.022 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.805 -3.038 0.090 1.00 2.59 H new ATOM 0 HB3 ARG A 22 0.955 -2.820 -1.427 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.395 -1.065 -1.609 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.122 -0.238 -0.734 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.283 -0.795 1.417 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.580 -1.534 0.498 1.00 2.77 H new ATOM 0 HE ARG A 22 3.024 1.349 0.784 1.00 2.85 H new ATOM 0 HH11 ARG A 22 4.892 -1.228 -0.756 1.00 4.62 H new ATOM 0 HH12 ARG A 22 6.146 -0.124 -1.332 1.00 4.62 H new ATOM 0 HH21 ARG A 22 4.628 2.749 0.049 1.00 3.92 H new ATOM 0 HH22 ARG A 22 5.997 2.123 -0.877 1.00 3.92 H new ATOM 359 N VAL A 23 -0.372 -4.681 0.216 1.00 2.84 N ATOM 360 CA VAL A 23 -0.821 -5.950 -0.321 1.00 3.44 C ATOM 361 C VAL A 23 -2.259 -6.271 0.068 1.00 3.21 C ATOM 362 O VAL A 23 -2.810 -7.258 -0.391 1.00 3.61 O ATOM 363 CB VAL A 23 0.078 -7.057 0.205 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.507 -6.899 -0.290 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.000 -6.981 1.690 1.00 4.66 C ATOM 0 H VAL A 23 0.429 -4.761 0.842 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.774 -5.879 -1.408 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.249 -8.033 -0.155 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.121 -7.708 0.106 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.521 -6.933 -1.379 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.905 -5.942 0.048 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.629 -7.756 2.128 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.346 -6.002 2.023 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -1.032 -7.129 2.008 1.00 4.66 H new ATOM 375 N GLU A 24 -2.844 -5.452 0.935 1.00 2.83 N ATOM 376 CA GLU A 24 -4.241 -5.602 1.300 1.00 3.01 C ATOM 377 C GLU A 24 -5.087 -4.696 0.430 1.00 2.32 C ATOM 378 O GLU A 24 -6.158 -5.079 -0.041 1.00 2.43 O ATOM 379 CB GLU A 24 -4.463 -5.234 2.763 1.00 3.49 C ATOM 380 CG GLU A 24 -3.343 -5.686 3.671 1.00 4.04 C ATOM 381 CD GLU A 24 -3.312 -7.188 3.880 1.00 4.75 C ATOM 382 OE1 GLU A 24 -2.817 -7.913 2.995 1.00 5.15 O ATOM 383 OE2 GLU A 24 -3.789 -7.653 4.937 1.00 5.18 O ATOM 0 H GLU A 24 -2.368 -4.677 1.397 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.526 -6.644 1.152 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.574 -4.153 2.845 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.399 -5.677 3.104 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -2.390 -5.365 3.250 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -3.446 -5.193 4.638 1.00 4.04 H new ATOM 390 N TRP A 25 -4.619 -3.476 0.204 1.00 1.79 N ATOM 391 CA TRP A 25 -5.373 -2.585 -0.645 1.00 1.68 C ATOM 392 C TRP A 25 -5.150 -2.846 -2.109 1.00 1.52 C ATOM 393 O TRP A 25 -5.936 -2.384 -2.935 1.00 1.85 O ATOM 394 CB TRP A 25 -5.169 -1.114 -0.363 1.00 2.10 C ATOM 395 CG TRP A 25 -3.772 -0.593 -0.204 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.137 -0.344 0.965 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.874 -0.180 -1.243 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.911 0.230 0.727 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.727 0.336 -0.622 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.932 -0.190 -2.632 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.653 0.843 -1.343 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.863 0.306 -3.353 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.739 0.825 -2.704 1.00 3.67 C ATOM 0 H TRP A 25 -3.752 -3.097 0.584 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.407 -2.819 -0.390 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.639 -0.555 -1.172 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.716 -0.874 0.549 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.536 -0.565 1.944 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.247 0.528 1.441 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.801 -0.580 -3.141 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.219 1.238 -0.843 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.896 0.293 -4.432 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.077 1.219 -3.292 1.00 3.67 H new ATOM 414 N LEU A 26 -4.094 -3.569 -2.443 1.00 1.68 N ATOM 415 CA LEU A 26 -3.847 -3.925 -3.818 1.00 2.31 C ATOM 416 C LEU A 26 -5.082 -4.507 -4.465 1.00 2.21 C ATOM 417 O LEU A 26 -5.316 -4.320 -5.644 1.00 2.72 O ATOM 418 CB LEU A 26 -2.709 -4.942 -3.942 1.00 3.08 C ATOM 419 CG LEU A 26 -1.402 -4.550 -3.268 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.231 -5.325 -3.844 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.203 -3.068 -3.394 1.00 3.08 C ATOM 0 H LEU A 26 -3.401 -3.916 -1.780 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.565 -3.004 -4.328 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.045 -5.890 -3.521 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.514 -5.115 -5.000 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.455 -4.806 -2.210 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.688 -5.022 -3.342 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.392 -6.393 -3.694 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.147 -5.117 -4.911 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.267 -2.784 -2.912 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.166 -2.794 -4.448 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -2.031 -2.547 -2.913 1.00 3.08 H new ATOM 433 N ARG A 27 -5.892 -5.172 -3.675 1.00 1.86 N ATOM 434 CA ARG A 27 -6.986 -5.941 -4.214 1.00 2.01 C ATOM 435 C ARG A 27 -8.288 -5.168 -4.125 1.00 1.93 C ATOM 436 O ARG A 27 -9.111 -5.205 -5.038 1.00 2.35 O ATOM 437 CB ARG A 27 -7.084 -7.272 -3.483 1.00 2.73 C ATOM 438 CG ARG A 27 -5.752 -8.000 -3.401 1.00 3.40 C ATOM 439 CD ARG A 27 -4.942 -7.588 -2.168 1.00 3.51 C ATOM 440 NE ARG A 27 -5.777 -7.540 -0.981 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.773 -8.474 -0.025 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.976 -9.532 -0.128 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.554 -8.345 1.036 1.00 5.96 N ATOM 0 H ARG A 27 -5.813 -5.195 -2.658 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.796 -6.136 -5.270 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.461 -7.100 -2.475 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.809 -7.908 -3.991 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.929 -9.075 -3.375 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.171 -7.794 -4.300 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.126 -8.294 -2.013 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.490 -6.611 -2.337 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.405 -6.744 -0.870 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.365 -9.633 -0.938 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.975 -10.243 0.603 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -7.162 -7.531 1.126 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.548 -9.060 1.763 1.00 5.96 H new ATOM 457 N LYS A 28 -8.457 -4.432 -3.038 1.00 1.93 N ATOM 458 CA LYS A 28 -9.659 -3.645 -2.844 1.00 2.65 C ATOM 459 C LYS A 28 -9.558 -2.291 -3.547 1.00 2.99 C ATOM 460 O LYS A 28 -10.473 -1.474 -3.459 1.00 3.82 O ATOM 461 CB LYS A 28 -9.925 -3.452 -1.361 1.00 3.34 C ATOM 462 CG LYS A 28 -8.859 -2.635 -0.694 1.00 3.22 C ATOM 463 CD LYS A 28 -9.193 -2.344 0.747 1.00 4.01 C ATOM 464 CE LYS A 28 -8.236 -1.319 1.317 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.544 -1.004 2.736 1.00 4.78 N ATOM 0 H LYS A 28 -7.778 -4.365 -2.280 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.493 -4.189 -3.287 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.891 -2.964 -1.228 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.990 -4.426 -0.876 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.909 -3.166 -0.746 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.730 -1.697 -1.233 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -10.216 -1.976 0.822 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -9.141 -3.263 1.331 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -7.215 -1.694 1.241 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.285 -0.406 0.723 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.867 -0.299 3.090 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.509 -0.623 2.805 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.472 -1.870 3.307 1.00 4.78 H new ATOM 479 N LYS A 29 -8.450 -2.042 -4.245 1.00 2.72 N ATOM 480 CA LYS A 29 -8.299 -0.776 -4.954 1.00 3.59 C ATOM 481 C LYS A 29 -7.914 -0.958 -6.431 1.00 3.89 C ATOM 482 O LYS A 29 -8.180 -0.064 -7.235 1.00 4.77 O ATOM 483 CB LYS A 29 -7.242 0.133 -4.290 1.00 3.95 C ATOM 484 CG LYS A 29 -7.468 0.479 -2.813 1.00 3.80 C ATOM 485 CD LYS A 29 -8.879 0.983 -2.540 1.00 4.50 C ATOM 486 CE LYS A 29 -9.241 2.205 -3.378 1.00 5.21 C ATOM 487 NZ LYS A 29 -8.349 3.363 -3.117 1.00 5.96 N ATOM 0 H LYS A 29 -7.662 -2.684 -4.333 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.281 -0.306 -4.901 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.270 -0.351 -4.382 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.190 1.064 -4.854 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.277 -0.404 -2.203 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.749 1.239 -2.507 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.592 0.184 -2.744 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.973 1.232 -1.483 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -9.190 1.944 -4.435 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -10.272 2.491 -3.169 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -8.670 4.181 -3.674 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -8.376 3.601 -2.105 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -7.375 3.119 -3.389 1.00 5.96 H new ATOM 501 N LEU A 30 -7.285 -2.086 -6.802 1.00 3.45 N ATOM 502 CA LEU A 30 -6.804 -2.261 -8.177 1.00 4.19 C ATOM 503 C LEU A 30 -7.980 -2.170 -9.142 1.00 4.58 C ATOM 504 O LEU A 30 -7.882 -1.626 -10.240 1.00 5.50 O ATOM 505 CB LEU A 30 -6.039 -3.593 -8.342 1.00 4.02 C ATOM 506 CG LEU A 30 -6.867 -4.827 -8.729 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.603 -5.196 -10.182 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.560 -6.017 -7.820 1.00 3.49 C ATOM 0 H LEU A 30 -7.102 -2.874 -6.181 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.098 -1.463 -8.407 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.269 -3.450 -9.100 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.527 -3.809 -7.404 1.00 4.02 H new ATOM 0 HG LEU A 30 -7.920 -4.576 -8.605 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.194 -6.072 -10.448 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -6.881 -4.361 -10.826 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.544 -5.419 -10.314 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.164 -6.872 -8.123 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.503 -6.273 -7.900 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.793 -5.756 -6.788 1.00 3.49 H new ATOM 520 N GLN A 31 -9.090 -2.703 -8.675 1.00 3.94 N ATOM 521 CA GLN A 31 -10.390 -2.553 -9.302 1.00 4.30 C ATOM 522 C GLN A 31 -11.437 -2.839 -8.245 1.00 3.72 C ATOM 523 O GLN A 31 -12.631 -2.825 -8.504 1.00 3.87 O ATOM 524 CB GLN A 31 -10.550 -3.481 -10.524 1.00 4.67 C ATOM 525 CG GLN A 31 -9.947 -4.876 -10.365 1.00 4.35 C ATOM 526 CD GLN A 31 -10.615 -5.707 -9.288 1.00 3.81 C ATOM 527 OE1 GLN A 31 -10.061 -5.694 -8.087 1.00 4.14 O flip ATOM 528 NE2 GLN A 31 -11.596 -6.394 -9.540 1.00 3.24 N flip ATOM 0 H GLN A 31 -9.115 -3.268 -7.826 1.00 3.94 H new ATOM 0 HA GLN A 31 -10.505 -1.539 -9.685 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.612 -3.585 -10.745 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.091 -3.000 -11.388 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -10.018 -5.404 -11.316 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -8.886 -4.780 -10.132 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -12.000 -6.382 -10.476 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -12.010 -6.978 -8.814 1.00 3.24 H new ATOM 537 N ASP A 32 -10.920 -3.025 -7.023 1.00 3.37 N ATOM 538 CA ASP A 32 -11.656 -3.586 -5.897 1.00 3.17 C ATOM 539 C ASP A 32 -12.331 -4.899 -6.261 1.00 3.14 C ATOM 540 O ASP A 32 -13.174 -4.995 -7.136 1.00 3.47 O ATOM 541 CB ASP A 32 -12.605 -2.573 -5.276 1.00 3.99 C ATOM 542 CG ASP A 32 -13.934 -3.159 -4.838 1.00 4.29 C ATOM 543 OD1 ASP A 32 -13.937 -4.058 -3.971 1.00 4.50 O ATOM 544 OD2 ASP A 32 -14.978 -2.748 -5.386 1.00 4.65 O ATOM 0 H ASP A 32 -9.957 -2.782 -6.791 1.00 3.37 H new ATOM 0 HA ASP A 32 -10.931 -3.828 -5.120 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -12.119 -2.117 -4.414 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.791 -1.776 -5.996 1.00 3.99 H new ATOM 549 N VAL A 33 -11.928 -5.912 -5.547 1.00 3.17 N ATOM 550 CA VAL A 33 -12.231 -7.301 -5.891 1.00 3.55 C ATOM 551 C VAL A 33 -13.725 -7.635 -5.722 1.00 3.69 C ATOM 552 O VAL A 33 -14.186 -8.700 -6.131 1.00 4.19 O ATOM 553 CB VAL A 33 -11.321 -8.245 -5.062 1.00 4.21 C ATOM 554 CG1 VAL A 33 -11.348 -7.856 -3.598 1.00 5.00 C ATOM 555 CG2 VAL A 33 -11.681 -9.714 -5.242 1.00 4.87 C ATOM 0 H VAL A 33 -11.373 -5.811 -4.697 1.00 3.17 H new ATOM 0 HA VAL A 33 -12.019 -7.451 -6.950 1.00 3.55 H new ATOM 0 HB VAL A 33 -10.306 -8.125 -5.441 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -10.704 -8.528 -3.031 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -10.991 -6.832 -3.487 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -12.368 -7.927 -3.221 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -11.013 -10.329 -4.639 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -12.711 -9.878 -4.924 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -11.578 -9.988 -6.292 1.00 4.87 H new ATOM 565 N HIS A 34 -14.491 -6.696 -5.182 1.00 3.73 N ATOM 566 CA HIS A 34 -15.932 -6.885 -5.013 1.00 4.44 C ATOM 567 C HIS A 34 -16.633 -7.082 -6.360 1.00 4.15 C ATOM 568 O HIS A 34 -17.665 -7.744 -6.442 1.00 4.91 O ATOM 569 CB HIS A 34 -16.544 -5.699 -4.253 1.00 5.51 C ATOM 570 CG HIS A 34 -18.045 -5.690 -4.233 1.00 6.47 C ATOM 571 ND1 HIS A 34 -18.794 -4.738 -4.883 1.00 7.18 N ATOM 572 CD2 HIS A 34 -18.934 -6.526 -3.647 1.00 7.10 C ATOM 573 CE1 HIS A 34 -20.074 -4.989 -4.703 1.00 8.09 C ATOM 574 NE2 HIS A 34 -20.191 -6.072 -3.958 1.00 8.04 N ATOM 0 H HIS A 34 -14.142 -5.796 -4.853 1.00 3.73 H new ATOM 0 HA HIS A 34 -16.083 -7.791 -4.426 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -16.178 -5.712 -3.226 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -16.192 -4.772 -4.705 1.00 5.51 H new ATOM 0 HD2 HIS A 34 -18.697 -7.391 -3.045 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -20.892 -4.406 -5.099 1.00 8.09 H new ATOM 0 HE2 HIS A 34 -21.069 -6.500 -3.663 1.00 8.04 H new ATOM 583 N ASN A 35 -16.069 -6.513 -7.404 1.00 3.43 N ATOM 584 CA ASN A 35 -16.646 -6.624 -8.745 1.00 3.78 C ATOM 585 C ASN A 35 -15.937 -7.687 -9.569 1.00 3.71 C ATOM 586 O ASN A 35 -16.523 -8.260 -10.494 1.00 4.23 O ATOM 587 CB ASN A 35 -16.563 -5.288 -9.488 1.00 4.29 C ATOM 588 CG ASN A 35 -15.296 -4.532 -9.151 1.00 3.70 C ATOM 589 OD1 ASN A 35 -14.166 -4.971 -9.695 1.00 4.28 O flip ATOM 590 ND2 ASN A 35 -15.333 -3.573 -8.383 1.00 2.92 N flip ATOM 0 H ASN A 35 -15.209 -5.966 -7.359 1.00 3.43 H new ATOM 0 HA ASN A 35 -17.690 -6.909 -8.618 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -16.604 -5.467 -10.562 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -17.429 -4.677 -9.234 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -16.223 -3.270 -7.988 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -14.473 -3.080 -8.140 1.00 2.92 H new ATOM 597 N PHE A 36 -14.676 -7.939 -9.210 1.00 3.60 N ATOM 598 CA PHE A 36 -13.770 -8.773 -10.002 1.00 4.03 C ATOM 599 C PHE A 36 -13.384 -8.048 -11.292 1.00 4.73 C ATOM 600 O PHE A 36 -14.012 -7.045 -11.643 1.00 5.53 O ATOM 601 CB PHE A 36 -14.384 -10.147 -10.302 1.00 4.21 C ATOM 602 CG PHE A 36 -14.414 -11.034 -9.098 1.00 4.49 C ATOM 603 CD1 PHE A 36 -13.281 -11.715 -8.695 1.00 4.99 C ATOM 604 CD2 PHE A 36 -15.589 -11.199 -8.384 1.00 4.77 C ATOM 605 CE1 PHE A 36 -13.319 -12.550 -7.597 1.00 5.69 C ATOM 606 CE2 PHE A 36 -15.632 -12.027 -7.283 1.00 5.57 C ATOM 607 CZ PHE A 36 -14.442 -12.648 -6.848 1.00 5.98 C ATOM 0 H PHE A 36 -14.253 -7.569 -8.359 1.00 3.60 H new ATOM 0 HA PHE A 36 -12.868 -8.948 -9.416 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -15.399 -10.014 -10.677 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -13.812 -10.632 -11.093 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -12.359 -11.593 -9.244 1.00 4.99 H new ATOM 0 HD2 PHE A 36 -16.481 -10.674 -8.693 1.00 4.77 H new ATOM 0 HE1 PHE A 36 -12.446 -13.129 -7.334 1.00 5.69 H new ATOM 0 HE2 PHE A 36 -16.562 -12.198 -6.761 1.00 5.57 H new ATOM 0 HZ PHE A 36 -14.427 -13.200 -5.920 1.00 5.98 H new ATOM 617 N PRO A 37 -12.320 -8.495 -11.990 1.00 4.89 N ATOM 618 CA PRO A 37 -11.885 -7.877 -13.253 1.00 5.92 C ATOM 619 C PRO A 37 -13.041 -7.569 -14.227 1.00 6.51 C ATOM 620 O PRO A 37 -13.064 -6.482 -14.812 1.00 7.44 O ATOM 621 CB PRO A 37 -10.919 -8.911 -13.832 1.00 6.27 C ATOM 622 CG PRO A 37 -10.340 -9.582 -12.635 1.00 5.62 C ATOM 623 CD PRO A 37 -11.434 -9.612 -11.599 1.00 4.61 C ATOM 0 HA PRO A 37 -11.434 -6.899 -13.087 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -11.436 -9.622 -14.476 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -10.145 -8.438 -14.437 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -10.006 -10.591 -12.878 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -9.470 -9.038 -12.267 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -11.964 -10.564 -11.605 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -11.037 -9.474 -10.593 1.00 4.61 H new ATOM 631 N PRO A 38 -13.998 -8.512 -14.447 1.00 6.24 N ATOM 632 CA PRO A 38 -15.225 -8.236 -15.203 1.00 7.06 C ATOM 633 C PRO A 38 -15.981 -7.006 -14.700 1.00 7.57 C ATOM 634 O PRO A 38 -16.820 -7.107 -13.803 1.00 7.35 O ATOM 635 CB PRO A 38 -16.068 -9.485 -14.965 1.00 6.60 C ATOM 636 CG PRO A 38 -15.070 -10.562 -14.783 1.00 5.90 C ATOM 637 CD PRO A 38 -13.945 -9.926 -14.033 1.00 5.44 C ATOM 0 HA PRO A 38 -15.004 -8.024 -16.249 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -16.703 -9.376 -14.086 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -16.726 -9.689 -15.810 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -15.491 -11.400 -14.227 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -14.733 -10.954 -15.743 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -14.073 -10.032 -12.956 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -12.988 -10.381 -14.287 1.00 5.44 H new ATOM 645 N ASP A 39 -15.689 -5.851 -15.274 1.00 8.47 N ATOM 646 CA ASP A 39 -16.341 -4.620 -14.890 1.00 9.29 C ATOM 647 C ASP A 39 -17.634 -4.437 -15.670 1.00 10.02 C ATOM 648 O ASP A 39 -18.713 -4.680 -15.093 1.00 10.39 O ATOM 649 CB ASP A 39 -15.389 -3.464 -15.144 1.00 10.11 C ATOM 650 CG ASP A 39 -16.048 -2.105 -15.031 1.00 10.93 C ATOM 651 OD1 ASP A 39 -16.445 -1.723 -13.912 1.00 11.49 O ATOM 652 OD2 ASP A 39 -16.203 -1.423 -16.065 1.00 11.14 O ATOM 653 OXT ASP A 39 -17.569 -4.089 -16.867 1.00 10.37 O ATOM 0 H ASP A 39 -14.996 -5.745 -16.015 1.00 8.47 H new ATOM 0 HA ASP A 39 -16.596 -4.653 -13.831 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -14.564 -3.520 -14.434 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -14.959 -3.569 -16.140 1.00 10.11 H new TER 658 ASP A 39