#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3krb s MET 1 N 0.00 2.61 0.06 -1.46 1.00 -1.26 -4.98 119.30 115.26 3krb s MET 1 Ca 0.00 -1.10 -0.17 0.00 0.00 0.00 0.00 55.69 54.43 3krb s MET 1 Cb 0.00 -2.75 -0.18 0.00 0.00 0.00 0.00 34.83 31.91 3krb s MET 1 CO 0.00 -0.40 1.24 0.37 0.00 0.00 0.00 175.02 176.23 3krb h GLN 2 N 7.86 0.59 -5.40 2.03 4.15 -2.05 -3.47 115.11 118.82 3krb h GLN 2 Ca -0.32 -0.49 -0.42 0.00 0.77 0.00 0.00 58.65 58.20 3krb h GLN 2 Cb 1.09 0.10 -0.14 0.00 0.21 0.00 0.00 27.48 28.74 3krb h GLN 2 CO 0.55 1.11 -0.72 0.71 -1.93 0.00 0.00 178.83 178.55 3krb s TYR 3 N -3.68 1.60 0.37 3.99 2.02 -1.26 -5.12 117.35 115.28 3krb s TYR 3 Ca -0.12 -0.65 -0.27 0.00 -0.37 0.00 0.00 57.07 55.66 3krb s TYR 3 Cb 0.06 -0.79 -0.11 0.00 -0.40 0.00 0.00 41.96 40.72 3krb s TYR 3 CO 0.85 0.26 1.27 -2.30 -1.57 0.00 0.00 175.55 174.05 3krb n PRO 4 N -0.35 2.02 -1.57 -1.71 -0.02 -1.26 -4.89 135.00 127.21 3krb n PRO 4 Ca -0.08 0.71 -0.42 0.00 -2.02 0.00 0.00 63.50 61.69 3krb n PRO 4 Cb 0.61 -2.33 0.01 0.00 -0.02 0.00 0.00 33.50 31.77 3krb n PRO 4 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3krb n PRO 5 N 0.37 1.13 -0.11 0.52 -0.02 -1.26 -4.81 135.00 130.81 3krb n PRO 5 Ca 0.06 0.41 -0.00 0.00 -2.02 0.00 0.00 63.50 61.94 3krb n PRO 5 Cb 0.37 -1.89 0.27 0.00 -0.02 0.00 0.00 33.50 32.23 3krb n PRO 5 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3krb h ARG 6 N 1.36 0.78 -4.41 -0.52 3.08 -1.87 -3.37 114.38 109.44 3krb h ARG 6 Ca -0.43 -0.10 -0.72 0.00 0.07 0.00 0.00 59.98 58.80 3krb h ARG 6 Cb 1.35 -0.15 -0.26 0.00 0.08 0.00 0.00 29.97 30.99 3krb h ARG 6 CO 0.56 0.62 -0.43 -1.17 -1.07 0.00 0.00 179.97 178.48 3krb s LEU 7 N -9.49 5.30 0.00 3.04 2.96 -1.26 -1.04 118.68 118.19 3krb s LEU 7 Ca -0.10 -1.46 0.03 0.00 -0.22 0.00 0.00 54.13 52.38 3krb s LEU 7 Cb 0.17 -2.04 0.03 0.00 0.50 0.00 0.00 46.19 44.84 3krb s LEU 7 CO 0.78 -0.57 0.23 0.61 -1.32 0.00 0.00 176.35 176.07 3krb n GLY 8 N 5.00 3.05 2.75 7.98 0.00 0.86 -4.21 105.19 120.62 3krb n GLY 8 Ca -0.11 -2.28 -0.20 0.00 0.00 0.00 0.00 46.02 43.43 3krb n GLY 8 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3krb s PHE 9 N -2.13 0.36 0.32 1.61 5.36 0.59 -3.47 117.98 120.63 3krb s PHE 9 Ca 0.17 0.03 -0.02 0.00 -0.96 0.00 0.00 56.93 56.15 3krb s PHE 9 Cb -0.01 -0.58 -0.04 0.00 -0.34 0.00 0.00 43.02 42.05 3krb s PHE 9 CO 0.11 -0.22 0.54 0.20 -1.46 0.00 0.00 175.22 174.39 3krb s GLY 10 N 1.77 1.56 -0.00 13.12 0.00 -0.69 -0.65 107.32 122.41 3krb s GLY 10 Ca 0.01 -0.77 0.01 0.00 0.00 0.00 0.00 44.72 43.96 3krb s GLY 10 CO -0.03 -0.70 0.72 -1.30 0.00 0.00 0.00 173.10 171.78 3krb n THR 11 N -1.42 0.40 -2.01 0.90 -2.24 -1.10 -4.36 114.28 104.45 3krb n THR 11 Ca -0.04 -0.41 -0.41 0.00 -2.27 0.00 0.00 64.05 60.92 3krb n THR 11 Cb 0.55 0.77 -0.02 0.00 -2.10 0.00 0.00 70.33 69.52 3krb n THR 11 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 3krb s TRP 12 N -0.43 3.01 0.00 4.78 -0.00 -1.26 -2.86 118.94 122.19 3krb s TRP 12 Ca 0.01 1.02 0.00 0.00 -0.00 0.00 0.00 56.10 57.13 3krb s TRP 12 Cb 0.01 -3.83 0.00 0.00 -0.00 0.00 0.00 33.47 29.65 3krb s TRP 12 CO 0.00 -2.69 0.00 1.04 -0.00 0.00 0.00 176.95 175.31 3krb n GLN 13 N 2.33 -0.27 -2.71 5.86 6.02 -1.26 -4.99 117.38 122.35 3krb n GLN 13 Ca 0.07 0.07 -0.43 0.00 -0.01 0.00 0.00 57.00 56.70 3krb n GLN 13 Cb 0.40 -3.40 -0.03 0.00 1.02 0.00 0.00 30.24 28.23 3krb n GLN 13 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3krb s ALA 14 N -2.44 3.43 0.79 -1.58 0.00 -1.13 -5.03 121.76 115.81 3krb s ALA 14 Ca 0.00 -0.25 -0.13 0.00 0.00 0.00 0.00 51.96 51.58 3krb s ALA 14 Cb 0.00 -3.63 0.07 0.00 0.00 0.00 0.00 23.12 19.56 3krb s ALA 14 CO 0.00 -1.59 1.18 -2.14 0.00 0.00 0.00 175.76 173.21 3krb s PRO 15 N 3.63 1.81 0.33 0.00 0.02 -1.26 -4.70 135.00 134.84 3krb s PRO 15 Ca 0.42 1.64 0.09 0.00 0.02 0.00 0.00 61.00 63.17 3krb s PRO 15 Cb -0.12 -1.81 0.83 0.00 0.02 0.00 0.00 34.50 33.42 3krb s PRO 15 CO 0.18 -2.06 1.80 -1.35 -0.33 0.00 0.00 177.00 175.24 3krb h PRO 16 N -0.85 0.66 0.00 5.54 0.11 -1.91 -0.08 132.00 135.47 3krb h PRO 16 Ca -0.46 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.60 3krb h PRO 16 Cb 1.28 -0.15 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 3krb h PRO 16 CO 0.47 0.44 -0.04 0.93 -0.21 0.00 0.00 178.00 179.59 3krb h GLU 17 N 0.68 0.00 0.00 1.05 5.08 -1.99 -3.13 114.58 116.26 3krb h GLU 17 Ca 0.55 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.73 3krb h GLU 17 Cb 0.98 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.19 3krb h GLU 17 CO -0.33 0.04 -1.93 0.00 -1.00 0.00 0.00 179.01 175.79 3krb n ALA 18 N -2.13 1.97 0.10 3.43 0.00 -0.18 -4.76 120.51 118.93 3krb n ALA 18 Ca -0.01 -0.78 -0.05 0.00 0.00 0.00 0.00 53.44 52.59 3krb n ALA 18 Cb 0.24 -0.24 0.03 0.00 0.00 0.00 0.00 19.45 19.48 3krb n ALA 18 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.50 177.26 3krb h VAL 19 N 0.00 1.53 0.46 0.00 3.04 -1.14 -2.15 116.25 118.00 3krb h VAL 19 Ca -0.27 -2.61 -0.02 0.00 -1.01 0.00 0.00 66.70 62.80 3krb h VAL 19 Cb 1.52 2.42 -0.01 0.00 -2.01 0.00 0.00 31.29 33.21 3krb h VAL 19 CO 0.01 0.75 -0.29 -0.61 -1.01 0.00 0.00 177.57 176.42 3krb h GLN 20 N 0.05 -0.70 -0.90 4.17 4.15 -1.77 0.50 115.11 120.61 3krb h GLN 20 Ca -0.02 0.05 0.07 0.00 0.77 0.00 0.00 58.65 59.52 3krb h GLN 20 Cb 1.40 0.16 -0.07 0.00 0.21 0.00 0.00 27.48 29.19 3krb h GLN 20 CO 0.11 -0.47 0.55 1.15 -1.93 0.00 0.00 178.83 178.25 3krb h THR 21 N -0.73 1.01 -0.23 2.39 2.02 -1.87 -0.49 112.91 115.02 3krb h THR 21 Ca -0.05 -0.34 0.02 0.00 0.77 0.00 0.00 66.41 66.82 3krb h THR 21 Cb 0.60 -0.05 -0.02 0.00 -1.74 0.00 0.00 68.15 66.93 3krb h THR 21 CO 0.05 0.18 0.08 0.00 0.37 0.00 0.00 175.52 176.19 3krb h ALA 22 N 1.44 0.25 -0.43 6.16 0.00 -1.09 0.15 119.26 125.74 3krb h ALA 22 Ca 0.40 0.03 -0.15 0.00 0.00 0.00 0.00 54.91 55.19 3krb h ALA 22 Cb 0.24 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 3krb h ALA 22 CO -0.20 -0.34 -0.31 0.28 0.00 0.00 0.00 179.25 178.68 3krb h VAL 23 N 0.18 1.27 -0.51 0.00 2.07 -0.28 -1.42 116.25 117.56 3krb h VAL 23 Ca 0.10 -1.48 -0.01 0.00 0.82 0.00 0.00 66.70 66.13 3krb h VAL 23 Cb 0.07 1.26 -0.02 0.00 -1.52 0.00 0.00 31.29 31.07 3krb h VAL 23 CO -0.10 0.50 0.29 -0.33 0.02 0.00 0.00 177.57 177.95 3krb h GLU 24 N 0.81 0.70 -0.47 1.57 5.08 -0.93 -0.30 114.58 121.04 3krb h GLU 24 Ca 0.08 -0.07 0.03 0.00 -1.00 0.00 0.00 59.36 58.40 3krb h GLU 24 Cb 0.90 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.97 3krb h GLU 24 CO 0.08 0.53 0.27 1.15 -1.00 0.00 0.00 179.01 180.05 3krb h THR 25 N 0.68 1.03 -0.01 1.13 2.02 -0.70 -0.73 112.91 116.33 3krb h THR 25 Ca 0.18 -0.19 0.00 0.00 0.77 0.00 0.00 66.41 67.18 3krb h THR 25 Cb 0.02 0.44 -0.00 0.00 -1.74 0.00 0.00 68.15 66.87 3krb h THR 25 CO -0.03 0.10 -0.01 0.00 0.37 0.00 0.00 175.52 175.95 3krb h ALA 26 N 1.22 0.00 -0.60 6.16 0.00 -0.93 -0.12 119.26 125.00 3krb h ALA 26 Ca 0.19 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 3krb h ALA 26 Cb 0.04 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3krb h ALA 26 CO -0.10 -0.51 0.28 -0.07 0.00 0.00 0.00 179.25 178.85 3krb h LEU 27 N -0.01 0.79 -0.90 0.00 3.38 -0.87 -1.28 115.31 116.42 3krb h LEU 27 Ca 0.01 -0.14 -0.11 0.00 0.09 0.00 0.00 57.88 57.73 3krb h LEU 27 Cb 0.03 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.56 3krb h LEU 27 CO -0.02 0.71 -0.42 0.24 0.09 0.00 0.00 178.44 179.04 3krb h MET 28 N 0.82 0.27 -0.26 1.13 2.86 -1.05 -2.43 114.93 116.27 3krb h MET 28 Ca 0.20 -0.13 -0.07 0.00 -2.06 0.00 0.00 59.70 57.64 3krb h MET 28 Cb 0.14 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.78 3krb h MET 28 CO -0.02 0.65 -0.13 1.15 1.06 0.00 0.00 176.91 179.62 3krb h THR 29 N 0.23 1.22 0.00 2.22 2.02 -0.76 -3.47 112.91 114.37 3krb h THR 29 Ca 0.02 -0.98 0.00 0.00 0.77 0.00 0.00 66.41 66.22 3krb h THR 29 Cb 0.84 1.17 0.00 0.00 -1.74 0.00 0.00 68.15 68.42 3krb h THR 29 CO 0.07 0.32 0.00 0.61 0.37 0.00 0.00 175.52 176.88 3krb n GLY 30 N -0.68 0.42 3.77 2.16 0.00 -0.65 -5.09 105.19 105.12 3krb n GLY 30 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 3krb n GLY 30 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3krb s TYR 31 N -0.81 2.83 -0.09 1.61 2.02 -0.58 -4.92 117.35 117.42 3krb s TYR 31 Ca 0.00 1.22 0.13 0.00 -0.37 0.00 0.00 57.07 58.05 3krb s TYR 31 Cb 0.00 -3.87 0.22 0.00 -0.40 0.00 0.00 41.96 37.91 3krb s TYR 31 CO 0.00 -2.55 1.11 0.54 -1.57 0.00 0.00 175.55 173.08 3krb n ARG 32 N 0.95 0.91 -3.61 -0.62 5.12 -1.26 -4.32 116.66 113.83 3krb n ARG 32 Ca 0.02 -2.16 -0.22 0.00 -1.93 0.00 0.00 57.85 53.56 3krb n ARG 32 Cb 0.40 -1.19 -0.16 0.00 -1.16 0.00 0.00 32.46 30.35 3krb n ARG 32 CO 0.00 0.00 0.00 -1.58 -1.93 0.00 0.00 177.63 174.12 3krb s HIS 33 N -2.03 0.01 -0.19 -1.55 2.46 -1.26 -0.22 115.29 112.51 3krb s HIS 33 Ca 0.23 0.09 0.00 0.00 0.47 0.00 0.00 55.06 55.85 3krb s HIS 33 Cb 0.21 -0.50 0.01 0.00 -0.13 0.00 0.00 32.58 32.17 3krb s HIS 33 CO 0.01 -0.41 -0.17 0.42 -2.47 0.00 0.00 174.74 172.13 3krb s ILE 34 N 2.21 2.34 -0.27 0.89 -1.09 -0.28 -0.30 121.20 124.70 3krb s ILE 34 Ca 0.04 -0.85 -0.13 0.00 -2.23 0.00 0.00 60.65 57.48 3krb s ILE 34 Cb -0.14 -2.01 -0.04 0.00 -1.58 0.00 0.00 42.46 38.69 3krb s ILE 34 CO -0.08 0.51 0.27 -0.62 -1.23 0.00 0.00 174.94 173.79 3krb s ASP 35 N 1.33 6.14 0.36 3.58 2.15 0.17 -1.81 116.67 128.59 3krb s ASP 35 Ca 0.05 0.14 0.06 0.00 0.43 0.00 0.00 52.55 53.23 3krb s ASP 35 Cb -0.13 -2.16 -0.07 0.00 -0.30 0.00 0.00 42.92 40.26 3krb s ASP 35 CO -0.11 -0.09 0.01 0.00 -0.17 0.00 0.00 175.17 174.81 3krb s ALA 37 N -2.94 -1.77 0.22 0.00 0.00 -1.26 -3.87 121.76 112.14 3krb s ALA 37 Ca 0.35 1.88 -0.14 0.00 0.00 0.00 0.00 51.96 54.04 3krb s ALA 37 Cb 0.08 -0.94 0.25 0.00 0.00 0.00 0.00 23.12 22.51 3krb s ALA 37 CO 0.16 -0.34 1.60 -0.92 0.00 0.00 0.00 175.76 176.26 3krb h TYR 38 N 4.62 -0.53 0.00 0.00 3.20 -1.96 -1.60 116.97 120.70 3krb h TYR 38 Ca -0.29 0.07 0.00 0.00 3.14 0.00 0.00 58.73 61.65 3krb h TYR 38 Cb 1.16 0.34 0.00 0.00 1.54 0.00 0.00 36.73 39.77 3krb h TYR 38 CO 0.39 -0.33 0.00 -0.24 -1.64 0.00 0.00 178.16 176.34 3krb h VAL 39 N -0.04 0.00 0.00 1.81 3.04 -1.96 -2.36 116.25 116.73 3krb h VAL 39 Ca 0.32 -0.19 0.00 0.00 -1.01 0.00 0.00 66.70 65.82 3krb h VAL 39 Cb 0.54 0.89 0.00 0.00 -2.01 0.00 0.00 31.29 30.70 3krb h VAL 39 CO -0.74 0.00 0.00 -1.22 -1.01 0.00 0.00 177.57 174.60 3krb n TYR 40 N -2.34 0.54 -2.13 3.17 4.01 -0.60 -4.90 117.16 114.92 3krb n TYR 40 Ca 0.01 0.20 -0.14 0.00 -0.16 0.00 0.00 57.90 57.81 3krb n TYR 40 Cb 0.18 -0.83 -0.02 0.00 -0.31 0.00 0.00 39.34 38.37 3krb n TYR 40 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 3krb n GLN 41 N -1.98 -1.09 -0.10 -0.72 6.02 -0.89 -4.75 117.38 113.87 3krb n GLN 41 Ca 0.03 0.73 0.00 0.00 -0.01 0.00 0.00 57.00 57.75 3krb n GLN 41 Cb 0.23 -4.97 0.00 0.00 1.02 0.00 0.00 30.24 26.52 3krb n GLN 41 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.06 176.32 3krb n ASN 42 N -0.60 0.00 0.14 1.08 0.23 -1.26 -4.71 115.26 110.14 3krb n ASN 42 Ca -0.16 -1.17 0.01 0.00 -0.53 0.00 0.00 54.58 52.73 3krb n ASN 42 Cb 0.60 -0.03 0.33 0.00 -2.08 0.00 0.00 39.78 38.60 3krb n ASN 42 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 3krb h GLU 43 N 0.00 0.15 -0.54 -3.83 5.08 -1.88 -2.09 114.58 111.47 3krb h GLU 43 Ca 0.00 -0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.21 3krb h GLU 43 Cb 1.07 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.29 3krb h GLU 43 CO 0.00 0.44 -0.05 0.93 -1.00 0.00 0.00 179.01 179.33 3krb h GLU 44 N 0.14 0.96 -0.40 2.33 5.08 -1.91 0.13 114.58 120.90 3krb h GLU 44 Ca 0.02 -0.31 -0.14 0.00 -1.00 0.00 0.00 59.36 57.92 3krb h GLU 44 Cb 0.60 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.75 3krb h GLU 44 CO 0.04 0.98 -0.31 0.00 -1.00 0.00 0.00 179.01 178.73 3krb h ALA 45 N 1.06 0.70 -0.63 3.43 0.00 -1.76 -2.73 119.26 119.34 3krb h ALA 45 Ca 0.15 -0.42 -0.02 0.00 0.00 0.00 0.00 54.91 54.62 3krb h ALA 45 Cb 0.58 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 3krb h ALA 45 CO 0.04 0.67 0.31 0.82 0.00 0.00 0.00 179.25 181.08 3krb h ILE 46 N 0.74 1.21 -0.84 0.00 2.04 -1.01 -2.85 117.51 116.80 3krb h ILE 46 Ca 0.08 -0.59 0.16 0.00 1.00 0.00 0.00 64.86 65.51 3krb h ILE 46 Cb 0.87 0.45 -0.06 0.00 -0.74 0.00 0.00 36.82 37.34 3krb h ILE 46 CO 0.08 0.24 0.55 1.23 0.00 0.00 0.00 178.15 180.25 3krb h GLY 47 N 0.86 0.96 1.73 5.37 0.00 -0.45 -0.59 103.07 110.94 3krb h GLY 47 Ca 0.22 -0.23 -0.07 0.00 0.00 0.00 0.00 47.33 47.25 3krb h GLY 47 CO -0.03 0.06 -0.18 3.21 0.00 0.00 0.00 176.54 179.60 3krb h ARG 48 N 0.53 0.33 0.11 4.80 3.08 -1.31 0.38 114.38 122.30 3krb h ARG 48 Ca 0.42 -0.10 -0.01 0.00 0.07 0.00 0.00 59.98 60.37 3krb h ARG 48 Cb 0.86 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.88 3krb h ARG 48 CO -0.17 0.51 -0.05 0.00 -1.07 0.00 0.00 179.97 179.18 3krb h ALA 49 N 1.51 -0.14 -0.62 0.04 0.00 -1.17 -2.41 119.26 116.47 3krb h ALA 49 Ca 0.06 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.77 3krb h ALA 49 Cb 0.50 0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 3krb h ALA 49 CO 0.03 -0.41 0.32 0.74 0.00 0.00 0.00 179.25 179.94 3krb h PHE 50 N -0.48 0.87 -0.50 0.00 0.04 -1.12 -1.84 116.94 113.90 3krb h PHE 50 Ca -0.01 -0.03 0.01 0.00 2.80 0.00 0.00 57.97 60.73 3krb h PHE 50 Cb 0.40 -0.27 -0.03 0.00 2.20 0.00 0.00 35.95 38.25 3krb h PHE 50 CO 0.04 0.64 0.33 0.78 -0.60 0.00 0.00 178.31 179.49 3krb h GLY 51 N 0.85 0.70 0.86 -1.45 0.00 -0.28 -0.51 103.07 103.24 3krb h GLY 51 Ca 0.22 -0.26 -0.00 0.00 0.00 0.00 0.00 47.33 47.29 3krb h GLY 51 CO -0.03 0.25 0.01 1.70 0.00 0.00 0.00 176.54 178.47 3krb h LYS 52 N 0.67 0.03 -0.31 4.80 3.64 -1.28 -2.77 116.57 121.35 3krb h LYS 52 Ca 0.18 -0.01 -0.17 0.00 -1.27 0.00 0.00 60.65 59.39 3krb h LYS 52 Cb -0.07 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 31.74 3krb h LYS 52 CO -0.04 0.16 -0.47 0.82 -2.27 0.00 0.00 179.45 177.65 3krb h ILE 53 N -0.10 1.28 -0.00 2.00 2.04 -1.09 -3.20 117.51 118.44 3krb h ILE 53 Ca 0.01 -1.65 0.00 0.00 1.00 0.00 0.00 64.86 64.21 3krb h ILE 53 Cb 0.14 1.57 0.00 0.00 -0.74 0.00 0.00 36.82 37.79 3krb h ILE 53 CO -0.00 0.54 -0.14 0.49 0.00 0.00 0.00 178.15 179.04 3krb n PHE 54 N -4.06 0.00 0.04 1.37 3.72 -0.22 -4.06 117.46 114.24 3krb n PHE 54 Ca -0.04 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.37 3krb n PHE 54 Cb 0.59 -0.29 0.32 0.00 -0.94 0.00 0.00 39.48 39.16 3krb n PHE 54 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 3krb h LYS 55 N 0.26 0.43 -3.11 -1.08 6.56 -1.48 -3.44 116.57 114.71 3krb h LYS 55 Ca 0.00 -0.10 -0.17 0.00 -1.06 0.00 0.00 60.65 59.32 3krb h LYS 55 Cb 0.41 -0.06 -0.27 0.00 -0.57 0.00 0.00 32.23 31.75 3krb h LYS 55 CO 0.00 0.51 -0.45 0.34 -2.06 0.00 0.00 179.45 177.79 3krb s ASP 56 N -6.79 -0.26 0.45 0.86 -1.08 -1.26 -5.02 116.67 103.58 3krb s ASP 56 Ca -0.07 0.50 0.22 0.00 -0.52 0.00 0.00 52.55 52.68 3krb s ASP 56 Cb 0.15 0.47 1.18 0.00 -1.46 0.00 0.00 42.92 43.26 3krb s ASP 56 CO 0.76 -0.11 1.62 0.00 0.52 0.00 0.00 175.17 177.96 3krb h ALA 57 N 6.17 1.20 0.00 3.66 0.00 -1.86 -2.68 119.26 125.75 3krb h ALA 57 Ca -0.30 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.61 3krb h ALA 57 Cb 1.18 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3krb h ALA 57 CO 0.36 -0.20 0.00 0.66 0.00 0.00 0.00 179.25 180.07 3krb h SER 58 N 0.00 0.00 0.70 0.00 4.64 -1.95 -0.99 113.55 115.95 3krb h SER 58 Ca 0.00 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.24 3krb h SER 58 Cb 0.49 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.57 3krb h SER 58 CO 0.00 0.00 -0.37 0.77 -0.87 0.00 0.00 176.83 176.36 3krb h SER 59 N 0.00 0.00 0.00 4.97 4.64 -1.72 -3.47 113.55 117.97 3krb h SER 59 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3krb h SER 59 Cb 0.27 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.36 3krb h SER 59 CO 0.00 0.37 0.00 0.61 -0.87 0.00 0.00 176.83 176.94 3krb n GLY 60 N 0.04 0.82 2.83 -0.77 0.00 -0.38 -5.02 105.19 102.72 3krb n GLY 60 Ca -0.01 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.73 3krb n GLY 60 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3krb s ILE 61 N -3.19 0.89 0.24 -0.61 1.01 -1.26 -5.13 121.20 113.15 3krb s ILE 61 Ca 0.00 -0.64 -0.10 0.00 0.00 0.00 0.00 60.65 59.91 3krb s ILE 61 Cb 0.00 -1.21 -0.07 0.00 0.01 0.00 0.00 42.46 41.19 3krb s ILE 61 CO 0.00 -0.03 0.57 -1.59 0.00 0.00 0.00 174.94 173.89 3krb s LYS 62 N 1.71 3.81 0.32 2.79 0.00 -1.26 -4.37 119.74 122.74 3krb s LYS 62 Ca -0.01 0.30 0.10 0.00 0.00 0.00 0.00 55.97 56.37 3krb s LYS 62 Cb -0.16 -2.62 0.95 0.00 0.00 0.00 0.00 37.83 36.00 3krb s LYS 62 CO -0.07 0.29 1.67 -0.09 0.00 0.00 0.00 175.35 177.15 3krb h ARG 63 N 2.46 0.33 0.00 1.78 9.65 -1.93 0.00 114.38 126.68 3krb h ARG 63 Ca -0.47 -0.02 0.00 0.00 -1.10 0.00 0.00 59.98 58.39 3krb h ARG 63 Cb 1.17 -0.08 0.00 0.00 -1.39 0.00 0.00 29.97 29.68 3krb h ARG 63 CO 0.69 0.22 0.00 0.39 2.80 0.00 0.00 179.97 184.07 3krb n GLU 64 N -5.06 0.04 0.13 0.20 4.71 -1.26 -2.02 120.64 117.37 3krb n GLU 64 Ca 0.28 0.15 0.13 0.00 -0.01 0.00 0.00 57.16 57.71 3krb n GLU 64 Cb 0.86 -1.55 0.37 0.00 -1.01 0.00 0.00 31.44 30.11 3krb n GLU 64 CO 0.00 0.00 0.00 -0.44 0.09 0.00 0.00 177.13 176.78 3krb h ASP 65 N 0.00 0.00 -4.32 1.62 3.32 -1.38 -3.47 116.42 112.20 3krb h ASP 65 Ca 0.00 0.00 -0.69 0.00 0.02 0.00 0.00 57.03 56.36 3krb h ASP 65 Cb 0.41 0.00 -0.29 0.00 0.22 0.00 0.00 39.33 39.67 3krb h ASP 65 CO 0.00 0.00 -0.86 -0.69 -1.72 0.00 0.00 179.24 175.97 3krb s VAL 66 N -3.14 2.27 -0.30 -1.35 1.01 -0.85 -4.85 120.40 113.19 3krb s VAL 66 Ca 0.10 -1.01 -0.14 0.00 0.00 0.00 0.00 61.98 60.92 3krb s VAL 66 Cb 0.11 -1.82 -0.03 0.00 0.00 0.00 0.00 36.38 34.64 3krb s VAL 66 CO 0.60 0.58 0.33 0.86 0.00 0.00 0.00 175.10 177.46 3krb s TRP 67 N -0.50 3.23 -0.19 5.22 -0.11 0.69 -4.95 118.94 122.34 3krb s TRP 67 Ca 0.06 0.20 -0.01 0.00 1.22 0.00 0.00 56.10 57.57 3krb s TRP 67 Cb -0.11 -2.56 0.01 0.00 -1.50 0.00 0.00 33.47 29.30 3krb s TRP 67 CO 0.01 -0.28 -0.13 0.42 -4.62 0.00 0.00 176.95 172.34 3krb s ILE 68 N 1.98 2.66 -0.08 5.86 1.01 -1.26 -1.13 121.20 130.24 3krb s ILE 68 Ca 0.12 -0.74 -0.01 0.00 0.00 0.00 0.00 60.65 60.01 3krb s ILE 68 Cb -0.16 -2.16 -0.03 0.00 0.01 0.00 0.00 42.46 40.12 3krb s ILE 68 CO 0.11 0.49 -0.01 -0.89 0.00 0.00 0.00 174.94 174.64 3krb s THR 69 N 1.24 4.21 0.18 2.92 2.01 -0.75 -1.23 115.64 124.22 3krb s THR 69 Ca 0.03 -0.30 0.03 0.00 0.31 0.00 0.00 61.69 61.76 3krb s THR 69 Cb -0.14 -2.77 -0.01 0.00 0.01 0.00 0.00 72.50 69.60 3krb s THR 69 CO -0.07 0.60 0.10 -0.24 -0.69 0.00 0.00 174.62 174.32 3krb n SER 70 N 2.12 0.49 -3.80 3.53 2.88 -0.56 -0.82 113.62 117.46 3krb n SER 70 Ca -0.18 -2.06 -0.13 0.00 -1.33 0.00 0.00 58.87 55.17 3krb n SER 70 Cb 0.53 0.63 -0.13 0.00 -0.75 0.00 0.00 64.21 64.50 3krb n SER 70 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 3krb s LYS 71 N -2.72 0.20 -0.13 -1.46 1.02 -1.25 -1.10 119.74 114.29 3krb s LYS 71 Ca 0.14 0.29 -0.29 0.00 0.02 0.00 0.00 55.97 56.12 3krb s LYS 71 Cb 0.01 0.05 -0.02 0.00 -0.52 0.00 0.00 37.83 37.35 3krb s LYS 71 CO 0.10 -0.05 1.22 -1.17 -0.92 0.00 0.00 175.35 174.53 3krb s LEU 72 N 0.32 4.21 0.58 3.17 2.96 0.11 -3.85 118.68 126.19 3krb s LEU 72 Ca -0.02 1.71 -0.15 0.00 -0.22 0.00 0.00 54.13 55.45 3krb s LEU 72 Cb -0.03 -3.55 -0.05 0.00 0.50 0.00 0.00 46.19 43.07 3krb s LEU 72 CO -0.01 -0.69 1.03 0.86 -1.32 0.00 0.00 176.35 176.22 3krb s TRP 73 N 3.00 3.26 0.51 5.38 -0.11 -1.26 -2.16 118.94 127.55 3krb s TRP 73 Ca 0.54 1.46 0.20 0.00 1.22 0.00 0.00 56.10 59.52 3krb s TRP 73 Cb -0.22 -2.88 1.29 0.00 -1.50 0.00 0.00 33.47 30.16 3krb s TRP 73 CO 0.17 -0.80 2.05 -0.91 -4.62 0.00 0.00 176.95 172.83 3krb h ASN 74 N 0.36 0.06 -0.02 5.86 4.21 -1.90 -0.96 115.58 123.18 3krb h ASN 74 Ca -0.46 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.05 3krb h ASN 74 Cb 1.20 -0.01 0.00 0.00 -1.12 0.00 0.00 38.32 38.39 3krb h ASN 74 CO 0.59 0.04 0.00 0.00 -1.29 0.00 0.00 177.43 176.77 3krb n TYR 75 N -4.45 0.03 -1.35 1.19 -0.00 -1.26 -0.74 117.16 110.58 3krb n TYR 75 Ca 0.05 -0.01 -0.01 0.00 -0.00 0.00 0.00 57.90 57.93 3krb n TYR 75 Cb 0.37 0.00 0.21 0.00 -0.00 0.00 0.00 39.34 39.92 3krb n TYR 75 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.86 176.95 3krb n ASN 76 N -0.57 2.72 0.20 9.48 3.02 -0.37 -4.34 115.26 125.40 3krb n ASN 76 Ca 0.19 -3.59 0.07 0.00 -0.03 0.00 0.00 54.58 51.22 3krb n ASN 76 Cb 0.16 -0.60 0.40 0.00 -0.61 0.00 0.00 39.78 39.13 3krb n ASN 76 CO 0.00 0.00 0.00 0.45 -2.62 0.00 0.00 177.26 175.09 3krb h HIS 77 N 1.11 0.00 -2.53 3.10 3.86 -1.70 -3.34 115.15 115.65 3krb h HIS 77 Ca 0.16 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.82 3krb h HIS 77 Cb 1.56 0.00 0.06 0.00 1.06 0.00 0.00 27.41 30.09 3krb h HIS 77 CO 0.86 0.31 0.93 -2.13 0.86 0.00 0.00 177.93 178.76 3krb n ARG 78 N -3.52 2.55 -0.33 2.45 0.63 -1.26 -4.24 116.66 112.94 3krb n ARG 78 Ca -0.00 0.92 0.12 0.00 -0.92 0.00 0.00 57.85 57.97 3krb n ARG 78 Cb 0.46 -2.73 0.30 0.00 0.45 0.00 0.00 32.46 30.94 3krb n ARG 78 CO 0.00 0.00 0.00 -1.35 -2.51 0.00 0.00 177.63 173.77 3krb h PRO 79 N 6.40 0.60 0.00 -0.14 0.11 -1.85 -0.32 132.00 136.80 3krb h PRO 79 Ca -0.44 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3krb h PRO 79 Cb 1.22 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3krb h PRO 79 CO 0.93 0.40 0.00 1.05 -0.21 0.00 0.00 178.00 180.16 3krb h GLU 80 N 0.62 0.00 -0.00 1.05 9.09 -1.92 -2.53 114.58 120.89 3krb h GLU 80 Ca 0.56 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.97 3krb h GLU 80 Cb 0.93 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.03 3krb h GLU 80 CO -0.42 0.00 -0.39 1.28 0.05 0.00 0.00 179.01 179.53 3krb n LEU 81 N -2.81 0.46 0.18 3.06 4.77 -0.13 -4.29 117.00 118.24 3krb n LEU 81 Ca 0.00 0.06 -0.12 0.00 -0.03 0.00 0.00 56.01 55.92 3krb n LEU 81 Cb 0.23 -0.28 -0.07 0.00 -2.33 0.00 0.00 43.42 40.97 3krb n LEU 81 CO 0.23 0.11 0.43 0.58 -1.33 0.00 0.00 177.39 177.41 3krb h VAL 82 N 0.12 0.49 -0.81 4.08 2.07 -1.49 -1.48 116.25 119.22 3krb h VAL 82 Ca 0.00 -0.65 -0.01 0.00 0.82 0.00 0.00 66.70 66.87 3krb h VAL 82 Cb 0.49 0.74 -0.04 0.00 -1.52 0.00 0.00 31.29 30.96 3krb h VAL 82 CO 0.00 0.10 0.48 -0.09 0.02 0.00 0.00 177.57 178.08 3krb h ARG 83 N -0.93 1.10 -0.27 1.57 2.43 -1.77 -0.93 114.38 115.58 3krb h ARG 83 Ca -0.05 -0.10 0.02 0.00 -0.81 0.00 0.00 59.98 59.03 3krb h ARG 83 Cb 0.54 -0.23 -0.02 0.00 -0.42 0.00 0.00 29.97 29.83 3krb h ARG 83 CO 0.08 0.78 0.14 1.49 -1.51 0.00 0.00 179.97 180.95 3krb h GLU 84 N 1.12 0.29 -0.56 0.20 4.81 -1.73 -0.09 114.58 118.62 3krb h GLU 84 Ca 0.29 -0.02 -0.10 0.00 -0.13 0.00 0.00 59.36 59.40 3krb h GLU 84 Cb -0.03 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.26 3krb h GLU 84 CO -0.05 0.19 -0.06 0.37 -0.73 0.00 0.00 179.01 178.73 3krb h GLN 85 N 0.30 1.01 -0.37 1.92 4.15 -1.03 -2.06 115.11 119.03 3krb h GLN 85 Ca 0.11 -0.35 0.05 0.00 0.77 0.00 0.00 58.65 59.24 3krb h GLN 85 Cb 0.02 -0.08 -0.05 0.00 0.21 0.00 0.00 27.48 27.59 3krb h GLN 85 CO -0.07 1.03 0.09 0.00 -1.93 0.00 0.00 178.83 177.95 3krb h LYS 87 N 0.23 0.86 0.19 0.00 1.57 -0.93 -1.49 116.57 116.98 3krb h LYS 87 Ca 0.18 -0.22 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 3krb h LYS 87 Cb 0.19 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.39 3krb h LYS 87 CO -0.22 0.82 -0.09 -0.22 -0.57 0.00 0.00 179.45 179.18 3krb h LYS 88 N 0.81 -0.24 -0.74 3.15 3.11 -0.81 -1.18 116.57 120.66 3krb h LYS 88 Ca 0.16 0.02 0.17 0.00 -2.81 0.00 0.00 60.65 58.19 3krb h LYS 88 Cb 0.41 0.05 -0.12 0.00 -1.00 0.00 0.00 32.23 31.58 3krb h LYS 88 CO 0.01 0.03 0.12 1.15 -2.81 0.00 0.00 179.45 177.95 3krb h THR 89 N -0.51 0.44 -0.25 1.00 2.02 -0.89 -0.60 112.91 114.12 3krb h THR 89 Ca -0.03 -0.07 -0.16 0.00 0.77 0.00 0.00 66.41 66.93 3krb h THR 89 Cb 0.38 0.22 -0.01 0.00 -1.74 0.00 0.00 68.15 67.01 3krb h THR 89 CO 0.04 0.04 -0.47 0.24 0.37 0.00 0.00 175.52 175.73 3krb h MET 90 N 0.20 0.68 -0.19 6.66 2.86 -1.14 -0.52 114.93 123.47 3krb h MET 90 Ca 0.42 -0.39 0.01 0.00 -2.06 0.00 0.00 59.70 57.68 3krb h MET 90 Cb 0.74 0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.42 3krb h MET 90 CO -0.57 1.00 0.11 1.03 1.06 0.00 0.00 176.91 179.54 3krb h SER 91 N 0.54 0.18 -0.51 1.22 0.87 -0.74 -1.11 113.55 114.00 3krb h SER 91 Ca 0.03 0.00 0.03 0.00 -1.23 0.00 0.00 61.79 60.62 3krb h SER 91 Cb 1.02 -0.04 -0.04 0.00 -0.44 0.00 0.00 62.40 62.91 3krb h SER 91 CO 0.10 0.14 0.29 0.44 -0.53 0.00 0.00 176.83 177.27 3krb h ASP 92 N 0.23 0.47 0.48 6.23 3.32 -0.89 -2.16 116.42 124.10 3krb h ASP 92 Ca 0.07 0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.13 3krb h ASP 92 Cb -0.01 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 39.46 3krb h ASP 92 CO -0.03 0.33 0.00 0.18 -1.72 0.00 0.00 179.24 177.99 3krb n LEU 93 N -4.82 0.00 -3.71 1.55 4.77 -0.22 -3.72 117.00 110.84 3krb n LEU 93 Ca 0.04 0.30 -0.25 0.00 -0.03 0.00 0.00 56.01 56.06 3krb n LEU 93 Cb 0.09 -0.30 0.06 0.00 -2.33 0.00 0.00 43.42 40.93 3krb n LEU 93 CO 0.32 -0.06 0.15 0.00 -1.33 0.00 0.00 177.39 176.46 3krb n GLN 94 N -1.30 -6.58 -4.34 3.23 6.02 -0.47 -4.27 117.38 109.67 3krb n GLN 94 Ca 0.11 0.72 -0.21 0.00 -0.01 0.00 0.00 57.00 57.62 3krb n GLN 94 Cb 0.20 -5.66 -0.11 0.00 1.02 0.00 0.00 30.24 25.70 3krb n GLN 94 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 3krb s VAL 95 N -3.36 1.82 -0.64 5.09 -7.23 -0.91 -4.63 120.40 110.55 3krb s VAL 95 Ca 0.49 -2.06 0.22 0.00 -1.81 0.00 0.00 61.98 58.82 3krb s VAL 95 Cb -0.23 -1.94 -0.21 0.00 0.56 0.00 0.00 36.38 34.55 3krb s VAL 95 CO 0.78 -0.43 0.85 0.47 -0.31 0.00 0.00 175.10 176.46 3krb n ASP 96 N -0.02 0.61 -3.74 4.85 8.00 -1.26 -4.47 116.55 120.52 3krb n ASP 96 Ca -0.11 -0.48 -0.12 0.00 0.71 0.00 0.00 54.79 54.80 3krb n ASP 96 Cb 0.58 1.16 -0.07 0.00 -0.02 0.00 0.00 41.12 42.77 3krb n ASP 96 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 3krb s TYR 97 N -3.19 -0.13 -0.02 1.24 -0.85 -1.26 -4.86 117.35 108.28 3krb s TYR 97 Ca 0.03 0.01 -0.02 0.00 -0.52 0.00 0.00 57.07 56.57 3krb s TYR 97 Cb 0.15 0.11 -0.04 0.00 0.38 0.00 0.00 41.96 42.56 3krb s TYR 97 CO 0.85 -0.51 0.12 -0.51 -1.52 0.00 0.00 175.55 173.99 3krb s LEU 98 N -2.04 4.11 0.23 -3.49 1.43 -0.87 -5.01 118.68 113.04 3krb s LEU 98 Ca -0.05 0.25 0.02 0.00 -1.03 0.00 0.00 54.13 53.32 3krb s LEU 98 Cb -0.01 -2.38 0.23 0.00 0.03 0.00 0.00 46.19 44.06 3krb s LEU 98 CO -0.03 0.28 1.56 0.44 0.23 0.00 0.00 176.35 178.83 3krb h ASP 99 N 4.08 0.38 -3.54 2.29 3.32 -1.52 -1.32 116.42 120.10 3krb h ASP 99 Ca -0.50 -0.20 -0.13 0.00 0.02 0.00 0.00 57.03 56.22 3krb h ASP 99 Cb 1.19 -0.11 -0.26 0.00 0.22 0.00 0.00 39.33 40.37 3krb h ASP 99 CO 0.64 0.86 -0.32 -0.22 -1.72 0.00 0.00 179.24 178.49 3krb s LEU 100 N -8.09 0.29 -0.14 1.55 2.96 -1.02 -1.64 118.68 112.58 3krb s LEU 100 Ca -0.05 0.78 0.00 0.00 -0.22 0.00 0.00 54.13 54.64 3krb s LEU 100 Cb 0.12 1.23 0.02 0.00 0.50 0.00 0.00 46.19 48.06 3krb s LEU 100 CO 0.81 -0.16 -0.13 0.12 -1.32 0.00 0.00 176.35 175.67 3krb s PHE 101 N 0.82 2.05 0.05 5.38 5.36 -0.68 -1.50 117.98 129.46 3krb s PHE 101 Ca -0.05 -1.13 0.02 0.00 -0.96 0.00 0.00 56.93 54.80 3krb s PHE 101 Cb -0.06 -1.53 -0.04 0.00 -0.34 0.00 0.00 43.02 41.05 3krb s PHE 101 CO -0.06 -0.64 0.08 -0.51 -1.46 0.00 0.00 175.22 172.63 3krb s LEU 102 N 1.51 3.85 -0.38 6.12 1.43 -0.26 -1.56 118.68 129.40 3krb s LEU 102 Ca 0.05 0.05 -0.29 0.00 -1.03 0.00 0.00 54.13 52.91 3krb s LEU 102 Cb -0.13 -2.44 0.00 0.00 0.03 0.00 0.00 46.19 43.66 3krb s LEU 102 CO -0.10 0.20 1.47 -0.69 0.23 0.00 0.00 176.35 177.46 3krb s VAL 103 N -1.33 3.85 0.17 -1.59 1.01 -0.40 0.08 120.40 122.19 3krb s VAL 103 Ca 0.27 0.89 -0.14 0.00 0.00 0.00 0.00 61.98 63.00 3krb s VAL 103 Cb -0.12 -4.09 0.06 0.00 0.00 0.00 0.00 36.38 32.23 3krb s VAL 103 CO 0.20 -0.66 1.79 -0.74 0.00 0.00 0.00 175.10 175.69 3krb h HIS 104 N 10.87 0.73 -3.82 5.22 2.76 -1.72 -0.63 115.15 128.57 3krb h HIS 104 Ca -0.29 -0.01 -0.14 0.00 -2.20 0.00 0.00 60.37 57.73 3krb h HIS 104 Cb 1.12 -0.24 -0.19 0.00 1.55 0.00 0.00 27.41 29.65 3krb h HIS 104 CO 0.96 0.53 -0.58 -1.58 -1.30 0.00 0.00 177.93 175.95 3krb s TRP 105 N -5.89 0.20 0.00 5.26 0.52 -1.26 -4.29 118.94 113.48 3krb s TRP 105 Ca -0.13 -0.46 -0.01 0.00 0.02 0.00 0.00 56.10 55.52 3krb s TRP 105 Cb 0.12 -0.15 -0.04 0.00 -1.15 0.00 0.00 33.47 32.25 3krb s TRP 105 CO 0.76 -0.29 2.21 -0.35 0.02 0.00 0.00 176.95 179.30 3krb n PRO 106 N 1.15 1.13 -4.52 4.98 -0.04 -1.26 -4.76 135.00 131.68 3krb n PRO 106 Ca -0.21 -0.14 -0.27 0.00 -0.04 0.00 0.00 63.50 62.84 3krb n PRO 106 Cb 0.57 -1.14 -0.17 0.00 -0.04 0.00 0.00 33.50 32.72 3krb n PRO 106 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3krb s LEU 107 N 0.00 1.67 -0.47 1.53 1.43 -1.26 -5.07 118.68 116.51 3krb s LEU 107 Ca 0.09 -0.37 -0.16 0.00 -1.03 0.00 0.00 54.13 52.67 3krb s LEU 107 Cb 0.04 -0.98 0.07 0.00 0.03 0.00 0.00 46.19 45.35 3krb s LEU 107 CO 0.00 0.02 0.40 0.00 0.23 0.00 0.00 176.35 177.00 3krb s ALA 108 N 0.87 3.55 0.31 4.21 0.00 -1.26 -4.56 121.76 124.88 3krb s ALA 108 Ca -0.10 -2.07 -0.14 0.00 0.00 0.00 0.00 51.96 49.66 3krb s ALA 108 Cb -0.15 -3.07 -0.09 0.00 0.00 0.00 0.00 23.12 19.81 3krb s ALA 108 CO 0.01 -1.72 0.70 -0.06 0.00 0.00 0.00 175.76 174.69 3krb s PHE 109 N 1.68 3.38 0.50 0.00 0.08 0.08 -0.48 117.98 123.23 3krb s PHE 109 Ca 0.05 1.15 -0.23 0.00 0.12 0.00 0.00 56.93 58.01 3krb s PHE 109 Cb -0.24 -2.48 -0.06 0.00 -0.57 0.00 0.00 43.02 39.67 3krb s PHE 109 CO 0.07 0.12 1.38 0.08 -0.10 0.00 0.00 175.22 176.77 3krb s VAL 110 N -1.97 2.14 -0.58 -0.44 1.01 -0.51 -4.13 120.40 115.92 3krb s VAL 110 Ca 0.53 0.11 -0.08 0.00 0.00 0.00 0.00 61.98 62.54 3krb s VAL 110 Cb -0.10 -3.06 0.15 0.00 0.00 0.00 0.00 36.38 33.37 3krb s VAL 110 CO 0.18 0.01 0.44 -0.60 0.00 0.00 0.00 175.10 175.14 3krb s ARG 111 N -2.68 2.68 0.90 2.72 3.52 -1.26 -4.77 118.95 120.06 3krb s ARG 111 Ca 0.66 -2.14 -0.14 0.00 -0.13 0.00 0.00 55.73 53.99 3krb s ARG 111 Cb -0.41 -3.94 0.16 0.00 -1.56 0.00 0.00 34.95 29.20 3krb s ARG 111 CO 0.51 -1.20 1.26 0.54 -0.81 0.00 0.00 175.30 175.60 3krb s ASN 112 N 1.91 3.57 0.18 -2.12 2.20 -1.26 -4.91 114.94 114.51 3krb s ASN 112 Ca 0.12 0.35 0.19 0.00 -0.94 0.00 0.00 52.86 52.58 3krb s ASN 112 Cb -0.21 -0.53 0.84 0.00 -2.00 0.00 0.00 41.25 39.35 3krb s ASN 112 CO -0.03 -2.45 1.59 -0.90 -2.94 0.00 0.00 177.10 172.37 3krb n ASP 113 N -3.58 0.43 -0.86 3.54 5.68 -1.26 -1.75 116.55 118.76 3krb n ASP 113 Ca 0.13 0.62 0.09 0.00 -0.50 0.00 0.00 54.79 55.13 3krb n ASP 113 Cb 0.60 -0.71 0.17 0.00 -1.14 0.00 0.00 41.12 40.04 3krb n ASP 113 CO 0.00 0.00 0.00 1.33 -1.33 0.00 0.00 177.20 177.20 3krb n VAL 114 N -2.00 0.58 -2.84 2.12 0.24 -1.26 -5.00 118.33 110.17 3krb n VAL 114 Ca 0.02 -0.79 -0.18 0.00 -2.04 0.00 0.00 64.34 61.35 3krb n VAL 114 Cb 0.18 0.86 0.03 0.00 -1.47 0.00 0.00 33.84 33.43 3krb n VAL 114 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3krb n GLY 115 N 1.02 -0.29 3.68 7.63 0.00 -0.72 -4.93 105.19 111.59 3krb n GLY 115 Ca 0.15 -0.05 -0.44 0.00 0.00 0.00 0.00 46.02 45.67 3krb n GLY 115 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3krb n ASP 116 N -1.66 3.79 0.19 1.61 -0.08 -1.26 -4.87 116.55 114.28 3krb n ASP 116 Ca -0.10 0.98 0.04 0.00 -1.51 0.00 0.00 54.79 54.20 3krb n ASP 116 Cb 0.60 -1.48 0.39 0.00 2.34 0.00 0.00 41.12 42.97 3krb n ASP 116 CO 0.00 0.00 0.00 -0.07 0.12 0.00 0.00 177.20 177.25 3krb h LEU 117 N 8.84 0.00 -5.91 -2.67 3.38 -1.95 -3.36 115.31 113.65 3krb h LEU 117 Ca -0.48 0.00 -0.56 0.00 0.09 0.00 0.00 57.88 56.94 3krb h LEU 117 Cb 1.24 0.00 -0.41 0.00 0.09 0.00 0.00 40.66 41.59 3krb h LEU 117 CO 0.94 0.35 -0.91 0.49 0.09 0.00 0.00 178.44 179.40 3krb n PHE 118 N -3.99 1.64 -2.01 1.13 3.72 -1.26 -4.83 117.46 111.86 3krb n PHE 118 Ca -0.02 -3.86 -0.42 0.00 -0.05 0.00 0.00 57.45 53.10 3krb n PHE 118 Cb 0.40 -0.45 -0.03 0.00 -0.94 0.00 0.00 39.48 38.47 3krb n PHE 118 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 3krb s PRO 119 N -2.25 4.23 0.06 -1.08 0.04 -1.26 -4.97 135.00 129.77 3krb s PRO 119 Ca 0.40 2.25 0.05 0.00 0.04 0.00 0.00 61.00 63.74 3krb s PRO 119 Cb 0.23 -3.43 -0.03 0.00 0.04 0.00 0.00 34.50 31.31 3krb s PRO 119 CO -0.08 -0.63 -0.14 0.15 0.04 0.00 0.00 177.00 176.33 3krb s LYS 120 N 1.99 0.84 0.52 4.56 1.02 -1.26 -1.07 119.74 126.35 3krb s LYS 120 Ca 0.70 -0.91 -0.07 0.00 0.02 0.00 0.00 55.97 55.71 3krb s LYS 120 Cb -0.39 -0.85 0.12 0.00 -0.52 0.00 0.00 37.83 36.18 3krb s LYS 120 CO 0.31 0.19 0.71 -0.40 -0.92 0.00 0.00 175.35 175.24 3krb n ASP 121 N 1.43 0.23 0.27 2.83 5.68 -0.28 -4.88 116.55 121.83 3krb n ASP 121 Ca -0.20 -1.36 0.11 0.00 -0.50 0.00 0.00 54.79 52.83 3krb n ASP 121 Cb 0.54 -0.53 0.73 0.00 -1.14 0.00 0.00 41.12 40.72 3krb n ASP 121 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3krb h ALA 122 N -1.56 1.60 -0.04 2.12 0.00 -2.02 -1.51 119.26 117.85 3krb h ALA 122 Ca -0.23 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.62 3krb h ALA 122 Cb 0.68 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.46 3krb h ALA 122 CO 0.18 0.09 0.00 0.39 0.00 0.00 0.00 179.25 179.91 3krb n GLU 123 N -4.04 1.39 -1.00 0.00 -0.58 -1.26 -4.92 120.64 110.22 3krb n GLU 123 Ca -0.03 -0.57 -0.00 0.00 -0.42 0.00 0.00 57.16 56.14 3krb n GLU 123 Cb 0.16 -1.44 -0.00 0.00 -0.57 0.00 0.00 31.44 29.58 3krb n GLU 123 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3krb n GLY 124 N 1.06 0.45 3.83 0.62 0.00 -0.57 -5.04 105.19 105.54 3krb n GLY 124 Ca 0.19 -0.46 -0.37 0.00 0.00 0.00 0.00 46.02 45.38 3krb n GLY 124 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3krb s ARG 125 N -0.87 3.85 0.30 1.61 3.52 -1.26 -4.50 118.95 121.60 3krb s ARG 125 Ca 0.00 0.19 -0.28 0.00 -0.13 0.00 0.00 55.73 55.51 3krb s ARG 125 Cb 0.00 -3.26 -0.14 0.00 -1.56 0.00 0.00 34.95 30.00 3krb s ARG 125 CO 0.00 0.62 1.11 0.00 -0.81 0.00 0.00 175.30 176.21 3krb n ALA 126 N 2.25 0.22 -2.56 6.12 0.00 -0.70 -1.12 120.51 124.72 3krb n ALA 126 Ca -0.15 0.39 -0.41 0.00 0.00 0.00 0.00 53.44 53.26 3krb n ALA 126 Cb 0.53 -2.09 -0.08 0.00 0.00 0.00 0.00 19.45 17.80 3krb n ALA 126 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 3krb s MET 127 N -1.56 3.67 0.19 0.00 1.00 -0.23 -4.81 119.30 117.56 3krb s MET 127 Ca 0.58 -0.18 0.04 0.00 0.00 0.00 0.00 55.69 56.14 3krb s MET 127 Cb -0.67 -3.78 -0.03 0.00 0.00 0.00 0.00 34.83 30.34 3krb s MET 127 CO 0.60 -0.56 0.27 -0.51 0.00 0.00 0.00 175.02 174.81 3krb s LEU 128 N 2.26 4.16 0.14 -0.03 1.43 -1.26 -1.42 118.68 123.96 3krb s LEU 128 Ca 0.17 0.02 0.09 0.00 -1.03 0.00 0.00 54.13 53.39 3krb s LEU 128 Cb -0.16 -2.72 -0.04 0.00 0.03 0.00 0.00 46.19 43.30 3krb s LEU 128 CO 0.12 0.01 -0.18 -0.70 0.23 0.00 0.00 176.35 175.83 3krb s GLU 129 N -3.51 1.77 -1.12 1.70 2.56 0.37 -4.57 118.70 115.89 3krb s GLU 129 Ca 0.33 -1.25 -0.19 0.00 0.00 0.00 0.00 54.97 53.86 3krb s GLU 129 Cb -0.10 -2.07 0.09 0.00 2.00 0.00 0.00 34.13 34.05 3krb s GLU 129 CO 0.27 0.46 1.49 0.21 -0.56 0.00 0.00 175.26 177.13 3krb s LYS 130 N -2.31 3.79 -0.22 4.30 2.20 -1.26 -4.70 119.74 121.55 3krb s LYS 130 Ca 0.19 -1.71 -0.03 0.00 -0.36 0.00 0.00 55.97 54.06 3krb s LYS 130 Cb -0.10 -5.30 0.07 0.00 -1.51 0.00 0.00 37.83 30.99 3krb s LYS 130 CO 0.11 -2.09 0.05 0.08 -0.36 0.00 0.00 175.35 173.14 3krb s VAL 131 N 3.88 0.52 0.29 4.02 1.01 -1.26 -5.10 120.40 123.76 3krb s VAL 131 Ca 0.46 -0.68 -0.29 0.00 0.00 0.00 0.00 61.98 61.47 3krb s VAL 131 Cb 0.00 -1.11 -0.14 0.00 0.00 0.00 0.00 36.38 35.14 3krb s VAL 131 CO -0.03 -0.31 1.14 -2.65 0.00 0.00 0.00 175.10 173.25 3krb n PRO 132 N 5.04 1.62 -0.06 2.72 -0.02 -1.26 -4.88 135.00 138.17 3krb n PRO 132 Ca -0.08 0.57 0.08 0.00 -2.02 0.00 0.00 63.50 62.05 3krb n PRO 132 Cb 0.46 -2.04 0.45 0.00 -0.02 0.00 0.00 33.50 32.35 3krb n PRO 132 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 3krb h LEU 133 N 2.50 0.44 -1.02 2.45 3.38 -1.98 -2.02 115.31 119.06 3krb h LEU 133 Ca -0.42 -0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.45 3krb h LEU 133 Cb 1.32 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.96 3krb h LEU 133 CO 0.64 0.29 -0.33 0.00 0.09 0.00 0.00 178.44 179.13 3krb h ALA 134 N 1.71 1.18 -0.30 1.53 0.00 -1.99 -0.83 119.26 120.56 3krb h ALA 134 Ca 0.22 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 3krb h ALA 134 Cb 0.24 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3krb h ALA 134 CO -0.06 0.54 0.10 -0.44 0.00 0.00 0.00 179.25 179.39 3krb h ASP 135 N 0.25 0.43 -0.59 0.00 3.32 -1.73 -1.45 116.42 116.65 3krb h ASP 135 Ca 0.03 -0.20 -0.00 0.00 0.02 0.00 0.00 57.03 56.88 3krb h ASP 135 Cb 0.71 -0.11 -0.03 0.00 0.22 0.00 0.00 39.33 40.12 3krb h ASP 135 CO 0.05 0.52 0.35 0.74 -1.72 0.00 0.00 179.24 179.18 3krb h THR 136 N 0.33 1.17 -0.74 0.35 2.02 -1.36 -2.73 112.91 111.95 3krb h THR 136 Ca 0.10 -0.39 -0.02 0.00 0.77 0.00 0.00 66.41 66.86 3krb h THR 136 Cb 0.24 0.38 -0.03 0.00 -1.74 0.00 0.00 68.15 66.99 3krb h THR 136 CO -0.00 0.18 0.39 -0.25 0.37 0.00 0.00 175.52 176.21 3krb h TRP 137 N 0.79 1.04 -0.95 3.16 2.91 -0.97 -1.23 115.95 120.70 3krb h TRP 137 Ca 0.21 -0.03 0.06 0.00 1.13 0.00 0.00 58.89 60.25 3krb h TRP 137 Cb -0.02 -0.33 -0.06 0.00 -0.51 0.00 0.00 29.16 28.25 3krb h TRP 137 CO -0.02 0.74 0.62 -0.09 -1.03 0.00 0.00 178.44 178.66 3krb h ARG 138 N 1.03 1.10 -0.30 2.65 9.65 -1.13 0.29 114.38 127.67 3krb h ARG 138 Ca 0.26 -0.07 -0.12 0.00 -1.10 0.00 0.00 59.98 58.96 3krb h ARG 138 Cb 0.07 -0.25 -0.01 0.00 -1.39 0.00 0.00 29.97 28.39 3krb h ARG 138 CO -0.04 0.72 -0.29 0.00 2.80 0.00 0.00 179.97 183.17 3krb h ALA 139 N 1.47 0.93 -0.52 2.80 0.00 -1.04 -2.60 119.26 120.30 3krb h ALA 139 Ca 0.40 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 3krb h ALA 139 Cb 0.12 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3krb h ALA 139 CO -0.14 0.62 0.19 0.52 0.00 0.00 0.00 179.25 180.43 3krb h MET 140 N 0.54 0.79 -0.90 0.00 2.86 -0.28 -2.82 114.93 115.12 3krb h MET 140 Ca 0.07 -0.16 0.05 0.00 -2.06 0.00 0.00 59.70 57.60 3krb h MET 140 Cb 0.77 -0.12 -0.06 0.00 0.06 0.00 0.00 31.60 32.25 3krb h MET 140 CO 0.06 0.71 0.59 0.93 1.06 0.00 0.00 176.91 180.26 3krb h GLU 141 N 0.71 1.04 -0.44 1.72 5.08 -0.74 -1.49 114.58 120.46 3krb h GLU 141 Ca 0.17 -0.06 0.06 0.00 -1.00 0.00 0.00 59.36 58.53 3krb h GLU 141 Cb 0.23 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 3krb h GLU 141 CO -0.01 0.69 0.30 0.37 -1.00 0.00 0.00 179.01 179.35 3krb h GLN 142 N 1.07 0.33 -0.33 2.33 -0.00 -1.20 -1.66 115.11 115.64 3krb h GLN 142 Ca 0.37 -0.02 -0.08 0.00 -0.00 0.00 0.00 58.65 58.93 3krb h GLN 142 Cb 0.12 -0.07 -0.02 0.00 0.00 0.00 0.00 27.48 27.51 3krb h GLN 142 CO -0.13 0.22 -0.11 -0.07 0.00 0.00 0.00 178.83 178.73 3krb h LEU 143 N 0.34 0.55 -0.20 -2.39 3.38 -1.27 -0.64 115.31 115.07 3krb h LEU 143 Ca 0.20 -0.15 -0.15 0.00 0.09 0.00 0.00 57.88 57.87 3krb h LEU 143 Cb 0.35 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.95 3krb h LEU 143 CO -0.04 0.70 -0.45 0.58 0.09 0.00 0.00 178.44 179.31 3krb h VAL 144 N 0.52 1.32 -0.74 1.22 2.07 -1.34 -1.48 116.25 117.82 3krb h VAL 144 Ca 0.10 -1.68 -0.02 0.00 0.82 0.00 0.00 66.70 65.92 3krb h VAL 144 Cb 0.51 1.86 -0.04 0.00 -1.52 0.00 0.00 31.29 32.10 3krb h VAL 144 CO 0.03 0.52 0.37 -0.33 0.02 0.00 0.00 177.57 178.19 3krb h GLU 145 N 0.36 1.05 0.00 1.57 5.08 -1.02 -1.91 114.58 119.71 3krb h GLU 145 Ca 0.00 -0.14 -0.09 0.00 -1.00 0.00 0.00 59.36 58.14 3krb h GLU 145 Cb 1.06 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 3krb h GLU 145 CO 0.10 0.80 -0.41 1.49 -1.00 0.00 0.00 179.01 179.98 3krb h GLU 146 N 1.05 0.00 0.00 2.33 4.81 -1.12 -3.47 114.58 118.18 3krb h GLU 146 Ca 0.26 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.49 3krb h GLU 146 Cb 0.08 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.46 3krb h GLU 146 CO -0.04 0.41 0.00 0.41 -0.73 0.00 0.00 179.01 179.07 3krb n GLY 147 N 0.27 0.87 0.21 1.92 0.00 -0.72 -4.97 105.19 102.77 3krb n GLY 147 Ca -0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 46.02 45.94 3krb n GLY 147 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3krb h LEU 148 N 0.00 0.45 -8.24 0.99 3.38 -1.54 -3.45 115.31 106.90 3krb h LEU 148 Ca 0.00 -0.21 -0.36 0.00 0.09 0.00 0.00 57.88 57.40 3krb h LEU 148 Cb 0.00 -0.13 -0.23 0.00 0.09 0.00 0.00 40.66 40.40 3krb h LEU 148 CO 0.00 0.85 -0.76 0.68 0.09 0.00 0.00 178.44 179.30 3krb s VAL 149 N -4.08 0.82 0.04 1.22 -7.23 -1.18 -2.06 120.40 107.92 3krb s VAL 149 Ca -0.06 -1.03 -0.17 0.00 -1.81 0.00 0.00 61.98 58.91 3krb s VAL 149 Cb 0.12 -0.80 -0.24 0.00 0.56 0.00 0.00 36.38 36.03 3krb s VAL 149 CO 0.81 -0.19 1.14 0.07 -0.31 0.00 0.00 175.10 176.61 3krb h LYS 150 N 4.71 0.55 -4.34 4.82 -0.00 -1.33 -3.37 116.57 117.60 3krb h LYS 150 Ca -0.37 -0.59 -0.20 0.00 -0.00 0.00 0.00 60.65 59.49 3krb h LYS 150 Cb 1.19 0.17 -0.19 0.00 -0.00 0.00 0.00 32.23 33.41 3krb h LYS 150 CO 0.42 1.21 -0.71 -1.01 -0.00 0.00 0.00 179.45 179.37 3krb s HIS 151 N -3.25 0.56 0.18 0.07 3.76 -0.65 -4.97 115.29 110.99 3krb s HIS 151 Ca -0.12 -0.71 0.09 0.00 -0.15 0.00 0.00 55.06 54.18 3krb s HIS 151 Cb 0.05 -0.36 -0.04 0.00 1.11 0.00 0.00 32.58 33.34 3krb s HIS 151 CO 0.87 -0.19 -0.20 0.96 -0.85 0.00 0.00 174.74 175.33 3krb s ILE 152 N -2.39 2.00 0.00 0.60 -4.36 -1.26 -1.69 121.20 114.10 3krb s ILE 152 Ca -0.04 -1.99 0.00 0.00 -0.26 0.00 0.00 60.65 58.37 3krb s ILE 152 Cb -0.03 -1.95 0.00 0.00 1.25 0.00 0.00 42.46 41.73 3krb s ILE 152 CO -0.03 -0.28 0.00 0.61 0.24 0.00 0.00 174.94 175.48 3krb n GLY 153 N 0.21 2.51 3.31 6.27 0.00 -0.60 -0.80 105.19 116.09 3krb n GLY 153 Ca -0.12 -1.08 -0.16 0.00 0.00 0.00 0.00 46.02 44.66 3krb n GLY 153 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3krb s VAL 154 N -2.81 1.06 -0.00 1.61 -7.23 -0.47 -1.28 120.40 111.28 3krb s VAL 154 Ca 0.00 -2.04 -0.01 0.00 -1.81 0.00 0.00 61.98 58.12 3krb s VAL 154 Cb 0.00 -2.24 -0.00 0.00 0.56 0.00 0.00 36.38 34.70 3krb s VAL 154 CO 0.00 -0.41 0.01 -0.55 -0.31 0.00 0.00 175.10 173.84 3krb s SER 155 N -3.28 0.01 -1.71 4.85 0.15 -0.24 -1.13 113.70 112.35 3krb s SER 155 Ca 0.26 -0.03 0.00 0.00 0.70 0.00 0.00 55.95 56.88 3krb s SER 155 Cb 0.05 0.04 0.00 0.00 -1.71 0.00 0.00 66.02 64.40 3krb s SER 155 CO 0.07 -0.04 0.00 0.59 1.20 0.00 0.00 173.24 175.06 3krb n ASN 156 N 2.88 -5.20 -4.79 5.45 3.02 -0.42 -4.01 115.26 112.20 3krb n ASN 156 Ca -0.14 0.20 -0.39 0.00 -0.03 0.00 0.00 54.58 54.23 3krb n ASN 156 Cb 0.59 -4.27 -0.06 0.00 -0.61 0.00 0.00 39.78 35.43 3krb n ASN 156 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 3krb s TYR 157 N -2.79 3.74 0.58 3.10 1.51 -1.26 -4.58 117.35 117.64 3krb s TYR 157 Ca 0.00 1.20 -0.02 0.00 -1.01 0.00 0.00 57.07 57.24 3krb s TYR 157 Cb 0.00 -2.53 0.03 0.00 -0.11 0.00 0.00 41.96 39.35 3krb s TYR 157 CO 0.00 0.48 0.84 0.95 -1.11 0.00 0.00 175.55 176.70 3krb s THR 158 N -0.65 3.01 0.19 -0.71 -4.23 -1.26 -4.88 115.64 107.12 3krb s THR 158 Ca 0.29 -0.41 -0.16 0.00 -1.18 0.00 0.00 61.69 60.23 3krb s THR 158 Cb -0.18 -3.18 0.17 0.00 1.34 0.00 0.00 72.50 70.65 3krb s THR 158 CO 0.17 -0.15 1.62 0.58 -0.54 0.00 0.00 174.62 176.31 3krb h VAL 159 N -0.08 0.36 -0.43 2.29 2.07 -1.98 -0.58 116.25 117.91 3krb h VAL 159 Ca -0.44 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 66.99 3krb h VAL 159 Cb 1.29 0.36 -0.02 0.00 -1.52 0.00 0.00 31.29 31.40 3krb h VAL 159 CO 0.57 0.00 -0.08 1.55 0.02 0.00 0.00 177.57 179.62 3krb h PRO 160 N -0.06 0.75 -0.88 1.57 0.13 -1.99 0.18 132.00 131.70 3krb h PRO 160 Ca 0.26 -0.23 -0.00 0.00 -0.87 0.00 0.00 66.00 65.15 3krb h PRO 160 Cb 0.46 -0.07 -0.04 0.00 0.13 0.00 0.00 31.00 31.48 3krb h PRO 160 CO -0.60 0.82 0.54 -0.07 -0.23 0.00 0.00 178.00 178.47 3krb h LEU 161 N 0.69 1.04 -0.43 1.56 3.38 -1.81 -1.54 115.31 118.19 3krb h LEU 161 Ca 0.12 -0.06 -0.08 0.00 0.09 0.00 0.00 57.88 57.96 3krb h LEU 161 Cb 0.54 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 3krb h LEU 161 CO 0.03 0.79 -0.03 -0.07 0.09 0.00 0.00 178.44 179.25 3krb h LEU 162 N 1.20 0.78 -0.26 1.67 3.38 -0.66 -0.79 115.31 120.63 3krb h LEU 162 Ca 0.32 -0.33 0.02 0.00 0.09 0.00 0.00 57.88 57.98 3krb h LEU 162 Cb -0.08 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.44 3krb h LEU 162 CO -0.06 0.92 0.10 0.00 0.09 0.00 0.00 178.44 179.49 3krb h ALA 163 N 0.89 0.30 -0.45 1.53 0.00 -0.84 -0.18 119.26 120.52 3krb h ALA 163 Ca 0.12 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 3krb h ALA 163 Cb 0.54 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 3krb h ALA 163 CO 0.03 -0.30 0.14 0.22 0.00 0.00 0.00 179.25 179.34 3krb h ASP 164 N 0.23 0.65 -0.39 0.00 3.58 -1.16 -2.61 116.42 116.71 3krb h ASP 164 Ca 0.11 -0.20 0.06 0.00 0.42 0.00 0.00 57.03 57.42 3krb h ASP 164 Cb 0.07 -0.17 -0.05 0.00 1.72 0.00 0.00 39.33 40.90 3krb h ASP 164 CO -0.10 0.68 0.10 0.25 -2.88 0.00 0.00 179.24 177.28 3krb h LEU 165 N 0.58 0.06 -1.96 2.28 5.85 -0.96 -0.53 115.31 120.62 3krb h LEU 165 Ca 0.14 0.06 0.11 0.00 0.84 0.00 0.00 57.88 59.04 3krb h LEU 165 Cb 0.26 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 3krb h LEU 165 CO -0.01 0.07 0.29 -0.07 -0.34 0.00 0.00 178.44 178.39 3krb h LEU 166 N 0.24 0.04 0.00 2.25 3.38 -0.85 0.25 115.31 120.61 3krb h LEU 166 Ca 0.19 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 58.03 3krb h LEU 166 Cb 0.21 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 3krb h LEU 166 CO -0.23 0.02 -0.69 0.78 0.09 0.00 0.00 178.44 178.41 3krb h ASN 167 N 0.04 0.00 0.00 -0.43 2.35 -0.75 -3.36 115.58 113.43 3krb h ASN 167 Ca 0.19 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.94 3krb h ASN 167 Cb 0.73 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.10 3krb h ASN 167 CO -0.01 0.58 -1.54 0.00 -1.65 0.00 0.00 177.43 174.81 3krb n TYR 168 N -3.20 0.00 -1.99 1.19 0.18 -0.63 -5.03 117.16 107.68 3krb n TYR 168 Ca 0.00 0.00 -0.42 0.00 1.88 0.00 0.00 57.90 59.37 3krb n TYR 168 Cb 0.78 -0.30 -0.03 0.00 -0.38 0.00 0.00 39.34 39.42 3krb n TYR 168 CO 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 176.86 174.78 3krb s ALA 169 N -3.01 3.68 -0.06 -3.48 0.00 0.82 -4.92 121.76 114.79 3krb s ALA 169 Ca -0.04 1.33 0.00 0.00 0.00 0.00 0.00 51.96 53.26 3krb s ALA 169 Cb 0.11 -3.58 -0.26 0.00 0.00 0.00 0.00 23.12 19.39 3krb s ALA 169 CO 0.68 -0.75 0.59 0.87 0.00 0.00 0.00 175.76 177.14 3krb h LYS 170 N 5.72 0.18 -5.05 0.00 1.57 -1.94 -3.44 116.57 113.60 3krb h LYS 170 Ca -0.45 -0.30 -0.66 0.00 -1.87 0.00 0.00 60.65 57.37 3krb h LYS 170 Cb 1.21 0.11 -0.28 0.00 0.08 0.00 0.00 32.23 33.35 3krb h LYS 170 CO 0.83 0.96 -0.74 0.42 -0.57 0.00 0.00 179.45 180.34 3krb s ILE 171 N -2.59 3.19 0.40 1.86 1.01 -1.26 -5.11 121.20 118.70 3krb s ILE 171 Ca -0.13 -0.56 -0.25 0.00 0.00 0.00 0.00 60.65 59.70 3krb s ILE 171 Cb 0.07 -2.43 -0.08 0.00 0.01 0.00 0.00 42.46 40.03 3krb s ILE 171 CO 0.81 0.45 1.17 -0.75 0.00 0.00 0.00 174.94 176.62 3krb s LYS 172 N 1.27 4.06 0.20 2.79 2.20 -1.26 -4.97 119.74 124.03 3krb s LYS 172 Ca 0.03 1.84 -0.30 0.00 -0.36 0.00 0.00 55.97 57.18 3krb s LYS 172 Cb -0.14 -2.68 -0.09 0.00 -1.51 0.00 0.00 37.83 33.41 3krb s LYS 172 CO -0.03 -0.32 1.38 -1.25 -0.36 0.00 0.00 175.35 174.77 3krb s PRO 173 N -2.29 4.33 0.08 4.03 0.04 -1.26 -4.78 135.00 135.14 3krb s PRO 173 Ca 0.57 2.16 -0.15 0.00 0.04 0.00 0.00 61.00 63.61 3krb s PRO 173 Cb -0.31 -3.17 -0.14 0.00 0.04 0.00 0.00 34.50 30.92 3krb s PRO 173 CO 0.39 -0.36 1.32 1.25 0.04 0.00 0.00 177.00 179.64 3krb h LEU 174 N 5.57 0.75 -8.24 -3.56 5.85 -1.34 -3.44 115.31 110.90 3krb h LEU 174 Ca -0.45 -0.58 -0.14 0.00 0.84 0.00 0.00 57.88 57.55 3krb h LEU 174 Cb 1.21 -0.22 -0.14 0.00 0.37 0.00 0.00 40.66 41.89 3krb h LEU 174 CO 0.80 1.20 -0.50 0.68 -0.34 0.00 0.00 178.44 180.28 3krb s VAL 175 N -3.93 0.10 -0.17 1.05 -7.23 -1.26 -0.70 120.40 108.25 3krb s VAL 175 Ca -0.12 -1.65 0.01 0.00 -1.81 0.00 0.00 61.98 58.42 3krb s VAL 175 Cb 0.07 -1.89 0.02 0.00 0.56 0.00 0.00 36.38 35.15 3krb s VAL 175 CO 0.85 -0.44 -0.20 0.21 -0.31 0.00 0.00 175.10 175.20 3krb s ASN 176 N -3.00 3.17 -0.28 4.85 2.47 0.22 -1.37 114.94 121.00 3krb s ASN 176 Ca 0.19 -0.63 -0.14 0.00 0.42 0.00 0.00 52.86 52.70 3krb s ASN 176 Cb 0.06 -1.48 -0.04 0.00 -1.45 0.00 0.00 41.25 38.34 3krb s ASN 176 CO -0.00 0.03 0.34 -1.58 -3.72 0.00 0.00 177.10 172.16 3krb s GLN 177 N 1.14 3.97 0.13 0.43 0.74 -0.29 -1.91 119.66 123.87 3krb s GLN 177 Ca 0.01 -0.07 -0.06 0.00 0.05 0.00 0.00 55.36 55.30 3krb s GLN 177 Cb -0.14 -3.67 -0.02 0.00 1.10 0.00 0.00 33.01 30.28 3krb s GLN 177 CO -0.09 -0.28 0.17 0.96 -0.55 0.00 0.00 175.29 175.50 3krb s ILE 178 N 2.01 0.11 -0.26 -2.34 -4.36 -0.44 -1.30 121.20 114.62 3krb s ILE 178 Ca 0.13 -1.52 -0.29 0.00 -0.26 0.00 0.00 60.65 58.71 3krb s ILE 178 Cb -0.16 -1.76 -0.01 0.00 1.25 0.00 0.00 42.46 41.78 3krb s ILE 178 CO 0.10 -0.48 1.48 -0.70 0.24 0.00 0.00 174.94 175.58 3krb s GLU 179 N -3.96 3.83 -0.03 0.37 2.12 -1.26 -1.11 118.70 118.66 3krb s GLU 179 Ca 0.15 1.46 -0.01 0.00 0.36 0.00 0.00 54.97 56.94 3krb s GLU 179 Cb 0.05 -3.97 0.03 0.00 0.26 0.00 0.00 34.13 30.50 3krb s GLU 179 CO -0.03 -1.24 0.05 0.42 -0.54 0.00 0.00 175.26 173.93 3krb s ILE 180 N 4.88 -0.09 0.21 -3.70 1.01 -0.97 -4.72 121.20 117.82 3krb s ILE 180 Ca 0.65 0.32 -0.21 0.00 0.00 0.00 0.00 60.65 61.40 3krb s ILE 180 Cb -0.21 -0.12 0.07 0.00 0.01 0.00 0.00 42.46 42.21 3krb s ILE 180 CO 0.27 0.13 0.99 -1.38 0.00 0.00 0.00 174.94 174.95 3krb s HIS 181 N 1.61 0.06 0.66 3.97 -3.43 -0.75 -3.89 115.29 113.52 3krb s HIS 181 Ca -0.02 -0.50 0.43 0.00 -0.80 0.00 0.00 55.06 54.17 3krb s HIS 181 Cb -0.12 0.72 2.37 0.00 -1.43 0.00 0.00 32.58 34.11 3krb s HIS 181 CO -0.03 -1.02 2.36 -1.35 -2.00 0.00 0.00 174.74 172.70 3krb h PRO 182 N 2.00 0.00 -0.01 -0.38 0.11 -1.93 0.03 132.00 131.83 3krb h PRO 182 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 3krb h PRO 182 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3krb h PRO 182 CO 0.36 0.00 -0.43 0.91 -0.21 0.00 0.00 178.00 178.63 3krb n TRP 183 N -3.15 0.00 -2.86 0.65 8.01 -1.26 -3.00 117.44 115.82 3krb n TRP 183 Ca -0.03 0.00 -0.11 0.00 -1.31 0.00 0.00 57.50 56.05 3krb n TRP 183 Cb 0.08 -0.08 0.01 0.00 -2.01 0.00 0.00 31.31 29.31 3krb n TRP 183 CO 0.00 0.00 0.00 1.58 -1.01 0.00 0.00 177.69 178.26 3krb n HIS 184 N -0.62 -2.78 0.26 -5.99 -0.00 -0.06 -0.53 115.22 105.50 3krb n HIS 184 Ca 0.10 -2.09 0.14 0.00 0.46 0.00 0.00 57.72 56.33 3krb n HIS 184 Cb 0.38 1.15 0.62 0.00 -0.12 0.00 0.00 29.99 32.02 3krb n HIS 184 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 3krb h PRO 185 N 4.24 0.00 -3.79 1.57 0.13 -1.65 -2.01 132.00 130.49 3krb h PRO 185 Ca -0.06 0.00 -0.38 0.00 -0.87 0.00 0.00 66.00 64.70 3krb h PRO 185 Cb 1.01 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.18 3krb h PRO 185 CO 0.30 0.09 -0.54 -1.71 -0.23 0.00 0.00 178.00 175.91 3krb n ASN 186 N -3.24 -5.72 0.01 1.44 2.85 -1.26 -4.74 115.26 104.59 3krb n ASN 186 Ca 0.00 -0.20 -0.11 0.00 -0.11 0.00 0.00 54.58 54.16 3krb n ASN 186 Cb 0.34 -4.60 -0.05 0.00 1.24 0.00 0.00 39.78 36.71 3krb n ASN 186 CO 0.00 0.00 0.00 0.44 -2.11 0.00 0.00 177.26 175.59 3krb h ASP 187 N -0.97 -0.08 -0.82 1.20 3.32 -1.98 -1.79 116.42 115.30 3krb h ASP 187 Ca -0.48 0.02 0.01 0.00 0.02 0.00 0.00 57.03 56.60 3krb h ASP 187 Cb 1.34 0.05 -0.04 0.00 0.22 0.00 0.00 39.33 40.90 3krb h ASP 187 CO 0.53 -0.03 0.54 0.00 -1.72 0.00 0.00 179.24 178.56 3krb h ALA 188 N 1.07 1.04 -0.35 3.45 0.00 -1.99 -0.72 119.26 121.77 3krb h ALA 188 Ca 0.04 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 3krb h ALA 188 Cb 0.06 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 3krb h ALA 188 CO -0.08 0.43 -0.11 1.15 0.00 0.00 0.00 179.25 180.64 3krb h THR 189 N 1.10 1.28 0.10 0.00 2.02 -1.88 -0.70 112.91 114.84 3krb h THR 189 Ca 0.30 -1.19 0.01 0.00 0.77 0.00 0.00 66.41 66.30 3krb h THR 189 Cb -0.11 1.32 -0.02 0.00 -1.74 0.00 0.00 68.15 67.59 3krb h THR 189 CO -0.07 0.39 -0.18 0.58 0.37 0.00 0.00 175.52 176.61 3krb h VAL 190 N 0.49 0.58 -0.62 3.16 2.07 -1.05 -0.92 116.25 119.96 3krb h VAL 190 Ca 0.09 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.64 3krb h VAL 190 Cb 0.63 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 30.94 3krb h VAL 190 CO 0.04 0.00 0.38 0.50 0.02 0.00 0.00 177.57 178.51 3krb h LYS 191 N -0.35 0.73 -0.28 1.57 3.64 -1.10 -1.09 116.57 119.68 3krb h LYS 191 Ca 0.03 -0.04 0.04 0.00 -1.27 0.00 0.00 60.65 59.40 3krb h LYS 191 Cb 0.37 -0.16 -0.04 0.00 -0.41 0.00 0.00 32.23 31.99 3krb h LYS 191 CO -0.10 0.48 0.05 0.35 -2.27 0.00 0.00 179.45 177.96 3krb h PHE 192 N 0.75 0.08 0.32 1.91 3.57 -0.87 0.53 116.94 123.23 3krb h PHE 192 Ca 0.25 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.77 3krb h PHE 192 Cb 0.03 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 38.76 3krb h PHE 192 CO -0.05 0.01 -0.26 0.00 -2.23 0.00 0.00 178.31 175.78 3krb h LEU 194 N -0.59 1.09 -1.77 0.00 3.38 -1.04 -0.05 115.31 116.34 3krb h LEU 194 Ca -0.02 -0.17 -0.03 0.00 0.09 0.00 0.00 57.88 57.75 3krb h LEU 194 Cb 0.52 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.98 3krb h LEU 194 CO -0.02 0.96 -0.15 0.44 0.09 0.00 0.00 178.44 179.77 3krb h ASP 195 N 1.15 0.00 -0.59 -0.43 3.32 -0.79 -1.73 116.42 117.35 3krb h ASP 195 Ca 0.27 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.32 3krb h ASP 195 Cb 0.21 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.76 3krb h ASP 195 CO -0.02 0.15 0.00 0.59 -1.72 0.00 0.00 179.24 178.24 3krb n ASN 196 N -4.17 3.94 -0.77 6.45 3.02 -0.35 -4.94 115.26 118.45 3krb n ASN 196 Ca -0.02 -2.26 -0.08 0.00 -0.03 0.00 0.00 54.58 52.19 3krb n ASN 196 Cb 0.22 -0.50 -0.02 0.00 -0.61 0.00 0.00 39.78 38.87 3krb n ASN 196 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3krb n GLY 197 N 1.20 0.50 3.45 7.41 0.00 -0.65 -5.03 105.19 112.08 3krb n GLY 197 Ca 0.22 -0.62 -0.35 0.00 0.00 0.00 0.00 46.02 45.27 3krb n GLY 197 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3krb s ILE 198 N -2.35 4.08 1.01 -0.61 1.01 -0.18 -4.96 121.20 119.20 3krb s ILE 198 Ca 0.00 -0.26 -0.12 0.00 0.00 0.00 0.00 60.65 60.26 3krb s ILE 198 Cb 0.00 -2.86 0.20 0.00 0.01 0.00 0.00 42.46 39.80 3krb s ILE 198 CO 0.00 0.40 1.08 -0.83 0.00 0.00 0.00 174.94 175.59 3krb s GLY 199 N 1.19 1.58 -0.03 6.18 0.00 0.12 -2.92 107.32 113.43 3krb s GLY 199 Ca 0.03 -0.21 0.02 0.00 0.00 0.00 0.00 44.72 44.56 3krb s GLY 199 CO 0.02 0.39 -0.07 0.14 0.00 0.00 0.00 173.10 173.58 3krb s VAL 200 N -2.84 0.63 -0.14 1.40 1.01 -0.18 -0.61 120.40 119.67 3krb s VAL 200 Ca 0.66 -0.24 0.01 0.00 0.00 0.00 0.00 61.98 62.41 3krb s VAL 200 Cb -0.20 -0.60 0.02 0.00 0.00 0.00 0.00 36.38 35.60 3krb s VAL 200 CO 0.59 0.22 -0.18 -0.89 0.00 0.00 0.00 175.10 174.85 3krb s THR 201 N 0.50 1.77 -0.48 3.92 2.01 -0.80 -1.58 115.64 120.98 3krb s THR 201 Ca -0.07 -0.78 -0.24 0.00 0.31 0.00 0.00 61.69 60.90 3krb s THR 201 Cb -0.11 -1.61 0.03 0.00 0.01 0.00 0.00 72.50 70.82 3krb s THR 201 CO 0.00 0.49 0.87 0.00 -0.69 0.00 0.00 174.62 175.30 3krb s ALA 202 N 1.14 3.24 0.43 7.40 0.00 0.38 -1.32 121.76 133.02 3krb s ALA 202 Ca -0.01 -1.01 -0.03 0.00 0.00 0.00 0.00 51.96 50.91 3krb s ALA 202 Cb -0.14 -3.60 -0.03 0.00 0.00 0.00 0.00 23.12 19.35 3krb s ALA 202 CO -0.06 -2.10 0.69 1.52 0.00 0.00 0.00 175.76 175.80 3krb s TYR 203 N 3.62 3.50 -1.43 0.00 -0.85 -0.26 -2.55 117.35 119.38 3krb s TYR 203 Ca 0.32 0.58 -0.07 0.00 -0.52 0.00 0.00 57.07 57.38 3krb s TYR 203 Cb -0.12 -2.16 0.01 0.00 0.38 0.00 0.00 41.96 40.07 3krb s TYR 203 CO 0.23 -0.15 0.27 0.43 -1.52 0.00 0.00 175.55 174.82 3krb n SER 204 N -2.07 -0.62 0.28 -0.18 7.64 -1.26 -2.30 113.62 115.10 3krb n SER 204 Ca -0.01 -1.20 0.18 0.00 1.01 0.00 0.00 58.87 58.85 3krb n SER 204 Cb 0.56 -2.09 0.82 0.00 -1.01 0.00 0.00 64.21 62.49 3krb n SER 204 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 3krb h PRO 205 N -1.96 0.00 -0.36 1.43 0.13 -1.74 -0.57 132.00 128.93 3krb h PRO 205 Ca -0.66 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.47 3krb h PRO 205 Cb 1.39 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.52 3krb h PRO 205 CO 0.64 0.00 0.00 -1.33 -0.23 0.00 0.00 178.00 177.08 3krb n MET 206 N -3.00 3.00 -0.42 0.86 2.81 -1.26 -4.57 117.12 114.54 3krb n MET 206 Ca -0.00 -2.44 0.00 0.00 -1.81 0.00 0.00 57.70 53.44 3krb n MET 206 Cb 0.23 -1.55 0.00 0.00 -0.71 0.00 0.00 33.22 31.18 3krb n MET 206 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3krb n GLY 207 N 0.24 0.88 7.00 3.03 0.00 -0.22 -4.25 105.19 111.86 3krb n GLY 207 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 3krb n GLY 207 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3krb n GLY 208 N -2.00 -1.46 2.87 -0.02 0.00 -1.26 -4.57 105.19 98.75 3krb n GLY 208 Ca 0.00 -1.25 -0.30 0.00 0.00 0.00 0.00 46.02 44.47 3krb n GLY 208 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3krb s SER 209 N -4.00 4.04 0.07 1.61 0.15 -1.26 -4.27 113.70 110.04 3krb s SER 209 Ca 0.00 -1.51 -0.09 0.00 0.70 0.00 0.00 55.95 55.05 3krb s SER 209 Cb 0.00 -1.13 -0.00 0.00 -1.71 0.00 0.00 66.02 63.18 3krb s SER 209 CO 0.00 -0.33 0.18 -0.31 1.20 0.00 0.00 173.24 173.98 3krb s TYR 210 N 1.40 0.13 0.08 3.44 2.02 -0.76 -4.82 117.35 118.83 3krb s TYR 210 Ca 0.03 -0.48 -0.37 0.00 -0.37 0.00 0.00 57.07 55.88 3krb s TYR 210 Cb -0.18 -0.06 -0.18 0.00 -0.40 0.00 0.00 41.96 41.14 3krb s TYR 210 CO -0.13 -0.49 1.19 0.00 -1.57 0.00 0.00 175.55 174.54 3krb n ALA 211 N 0.24 -1.93 0.00 3.71 0.00 -1.26 0.10 120.51 121.37 3krb n ALA 211 Ca -0.16 0.53 0.00 0.00 0.00 0.00 0.00 53.44 53.81 3krb n ALA 211 Cb 0.61 -1.94 0.00 0.00 0.00 0.00 0.00 19.45 18.12 3krb n ALA 211 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 3krb n THR 219 N 1.91 0.00 -2.27 0.00 5.66 -1.26 -4.91 114.28 113.41 3krb n THR 219 Ca 0.18 0.00 -0.41 0.00 -3.05 0.00 0.00 64.05 60.78 3krb n THR 219 Cb 0.16 0.00 -0.03 0.00 -1.55 0.00 0.00 70.33 68.91 3krb n THR 219 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 175.07 170.92 3krb s GLN 220 N 0.00 4.47 0.08 1.09 -0.21 -1.26 -5.05 119.66 118.79 3krb s GLN 220 Ca 0.00 2.04 0.04 0.00 0.02 0.00 0.00 55.36 57.46 3krb s GLN 220 Cb 0.00 -3.13 -0.03 0.00 1.00 0.00 0.00 33.01 30.85 3krb s GLN 220 CO 0.00 -0.03 -0.11 0.15 -2.12 0.00 0.00 175.29 173.17 3krb s LYS 221 N -1.52 0.81 -0.49 2.91 3.01 0.12 -4.83 119.74 119.75 3krb s LYS 221 Ca 0.48 -1.05 -0.13 0.00 -1.01 0.00 0.00 55.97 54.25 3krb s LYS 221 Cb -0.36 -0.61 0.11 0.00 -1.01 0.00 0.00 37.83 35.95 3krb s LYS 221 CO 0.47 0.11 0.40 -0.80 0.51 0.00 0.00 175.35 176.04 3krb s ASN 222 N -2.13 5.99 0.56 2.83 -0.87 -1.26 -1.82 114.94 118.23 3krb s ASN 222 Ca 0.01 -1.65 0.26 0.00 -1.57 0.00 0.00 52.86 49.91 3krb s ASN 222 Cb -0.06 -2.12 1.48 0.00 -0.02 0.00 0.00 41.25 40.53 3krb s ASN 222 CO 0.01 -0.72 2.04 1.62 -2.57 0.00 0.00 177.10 177.48 3krb h VAL 223 N 5.94 0.63 0.00 1.60 3.04 -1.81 -2.17 116.25 123.48 3krb h VAL 223 Ca -0.27 0.00 -0.03 0.00 -1.01 0.00 0.00 66.70 65.40 3krb h VAL 223 Cb 1.09 0.79 -0.00 0.00 -2.01 0.00 0.00 31.29 31.16 3krb h VAL 223 CO 0.92 0.00 -0.13 -0.29 -1.01 0.00 0.00 177.57 177.06 3krb h ILE 224 N 0.00 0.97 0.00 3.17 2.10 -1.90 -2.60 117.51 119.25 3krb h ILE 224 Ca 0.16 -0.45 0.00 0.00 1.08 0.00 0.00 64.86 65.65 3krb h ILE 224 Cb 0.74 1.25 0.00 0.00 -1.09 0.00 0.00 36.82 37.72 3krb h ILE 224 CO -0.00 0.12 0.00 0.18 -1.08 0.00 0.00 178.15 177.37 3krb n LEU 225 N -4.21 0.53 -0.78 2.19 4.77 -0.81 -2.88 117.00 115.80 3krb n LEU 225 Ca -0.02 0.59 0.12 0.00 -0.03 0.00 0.00 56.01 56.66 3krb n LEU 225 Cb 0.20 -0.46 0.06 0.00 -2.33 0.00 0.00 43.42 40.89 3krb n LEU 225 CO 0.34 -0.29 0.51 -0.62 -1.33 0.00 0.00 177.39 175.99 3krb n GLU 226 N -2.04 1.91 -2.66 3.23 -0.58 -0.98 -4.94 120.64 114.58 3krb n GLU 226 Ca 0.04 -1.58 -0.43 0.00 -0.42 0.00 0.00 57.16 54.77 3krb n GLU 226 Cb 0.31 -1.46 -0.03 0.00 -0.57 0.00 0.00 31.44 29.69 3krb n GLU 226 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3krb h LYS 228 N 9.27 0.00 0.10 0.00 1.57 -1.92 -2.28 116.57 123.32 3krb h LYS 228 Ca -0.24 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.54 3krb h LYS 228 Cb 1.06 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.37 3krb h LYS 228 CO 1.11 0.12 -0.05 1.15 -0.57 0.00 0.00 179.45 181.21 3krb h THR 229 N 0.00 1.04 -0.34 -0.16 2.02 -1.98 -1.22 112.91 112.28 3krb h THR 229 Ca -0.00 -1.31 -0.03 0.00 0.77 0.00 0.00 66.41 65.83 3krb h THR 229 Cb 0.52 1.78 -0.02 0.00 -1.74 0.00 0.00 68.15 68.69 3krb h THR 229 CO 0.01 0.28 0.07 -0.07 0.37 0.00 0.00 175.52 176.19 3krb h LEU 230 N -0.83 0.45 0.21 2.58 3.38 -1.94 -2.16 115.31 117.00 3krb h LEU 230 Ca -0.01 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 3krb h LEU 230 Cb 0.57 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.21 3krb h LEU 230 CO 0.02 0.47 -0.10 0.11 0.09 0.00 0.00 178.44 179.03 3krb h LYS 231 N 0.49 -0.27 -0.61 1.13 1.57 -1.45 0.83 116.57 118.26 3krb h LYS 231 Ca 0.11 0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.89 3krb h LYS 231 Cb 0.21 0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.55 3krb h LYS 231 CO -0.00 -0.10 0.30 0.00 -0.57 0.00 0.00 179.45 179.07 3krb h ALA 232 N 0.41 0.79 -0.32 3.86 0.00 -0.95 -0.26 119.26 122.80 3krb h ALA 232 Ca -0.03 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.70 3krb h ALA 232 Cb 0.28 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3krb h ALA 232 CO 0.05 0.35 -0.00 0.82 0.00 0.00 0.00 179.25 180.47 3krb h ILE 233 N 0.84 1.26 -0.37 0.00 2.04 -1.39 -0.70 117.51 119.19 3krb h ILE 233 Ca 0.21 -0.95 0.04 0.00 1.00 0.00 0.00 64.86 65.16 3krb h ILE 233 Cb 0.12 1.25 -0.04 0.00 -0.74 0.00 0.00 36.82 37.41 3krb h ILE 233 CO -0.03 0.31 0.13 0.00 0.00 0.00 0.00 178.15 178.56 3krb h ALA 234 N 0.84 0.43 -0.46 1.87 0.00 -0.49 -1.60 119.26 119.86 3krb h ALA 234 Ca 0.09 0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.05 3krb h ALA 234 Cb 0.44 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 3krb h ALA 234 CO 0.02 -0.27 0.30 -0.44 0.00 0.00 0.00 179.25 178.86 3krb h ASP 235 N 0.28 0.52 -0.80 0.00 3.45 -0.90 0.24 116.42 119.21 3krb h ASP 235 Ca 0.17 -0.01 0.00 0.00 0.43 0.00 0.00 57.03 57.62 3krb h ASP 235 Cb 0.15 -0.13 -0.04 0.00 -0.56 0.00 0.00 39.33 38.76 3krb h ASP 235 CO -0.18 0.37 0.52 0.00 -1.57 0.00 0.00 179.24 178.38 3krb h ALA 236 N 1.17 1.40 -0.39 3.45 0.00 -0.80 -3.02 119.26 121.08 3krb h ALA 236 Ca 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3krb h ALA 236 Cb -0.06 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.41 3krb h ALA 236 CO -0.04 0.54 0.00 1.63 0.00 0.00 0.00 179.25 181.38 3krb n LYS 237 N -4.40 2.42 -3.30 0.00 5.02 -0.63 -4.97 118.16 112.30 3krb n LYS 237 Ca 0.09 -2.15 -0.17 0.00 -2.02 0.00 0.00 58.31 54.05 3krb n LYS 237 Cb 0.04 -1.50 0.07 0.00 -0.02 0.00 0.00 35.03 33.61 3krb n LYS 237 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3krb n GLY 238 N 1.47 -0.23 0.06 0.72 0.00 -0.32 -5.02 105.19 101.88 3krb n GLY 238 Ca 0.19 0.04 -0.00 0.00 0.00 0.00 0.00 46.02 46.25 3krb n GLY 238 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3krb n THR 239 N -4.19 0.00 -3.81 2.61 5.66 -0.08 -5.04 114.28 109.44 3krb n THR 239 Ca -0.07 -0.04 -0.27 0.00 -3.05 0.00 0.00 64.05 60.62 3krb n THR 239 Cb 0.57 0.02 -0.03 0.00 -1.55 0.00 0.00 70.33 69.35 3krb n THR 239 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 3krb s SER 240 N -1.05 6.36 0.50 1.09 1.04 -1.26 -4.27 113.70 116.12 3krb s SER 240 Ca 0.01 0.29 0.18 0.00 0.48 0.00 0.00 55.95 56.90 3krb s SER 240 Cb 0.00 -1.96 1.24 0.00 0.10 0.00 0.00 66.02 65.40 3krb s SER 240 CO 0.01 -0.00 2.07 -0.65 0.98 0.00 0.00 173.24 175.64 3krb h PRO 241 N 2.03 0.11 0.18 4.02 0.10 -1.92 -2.39 132.00 134.12 3krb h PRO 241 Ca -0.48 -0.01 -0.00 0.00 0.10 0.00 0.00 66.00 65.61 3krb h PRO 241 Cb 1.19 -0.02 -0.00 0.00 0.10 0.00 0.00 31.00 32.27 3krb h PRO 241 CO 0.68 0.07 -0.11 0.45 0.10 0.00 0.00 178.00 179.19 3krb h HIS 242 N 0.11 -0.28 -0.30 0.65 3.86 -1.94 0.47 115.15 117.72 3krb h HIS 242 Ca 0.13 -0.00 -0.05 0.00 -1.16 0.00 0.00 60.37 59.29 3krb h HIS 242 Cb 0.39 0.10 -0.02 0.00 1.06 0.00 0.00 27.41 28.94 3krb h HIS 242 CO -0.00 -0.17 -0.03 0.00 0.86 0.00 0.00 177.93 178.58 3krb h VAL 244 N 0.44 1.22 -0.64 0.00 2.07 -1.09 0.12 116.25 118.38 3krb h VAL 244 Ca 0.09 -0.74 0.02 0.00 0.82 0.00 0.00 66.70 66.89 3krb h VAL 244 Cb 0.35 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.34 3krb h VAL 244 CO 0.01 0.23 0.41 0.00 0.02 0.00 0.00 177.57 178.25 3krb h ALA 245 N 0.85 0.82 -0.66 1.67 0.00 -0.71 -0.32 119.26 120.91 3krb h ALA 245 Ca 0.07 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.86 3krb h ALA 245 Cb 0.31 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 3krb h ALA 245 CO 0.00 0.19 0.08 -0.07 0.00 0.00 0.00 179.25 179.46 3krb h LEU 246 N 0.82 1.07 -0.88 0.00 3.38 -1.24 -2.56 115.31 115.90 3krb h LEU 246 Ca 0.24 -0.27 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 3krb h LEU 246 Cb -0.05 -0.29 -0.03 0.00 0.09 0.00 0.00 40.66 40.39 3krb h LEU 246 CO -0.07 1.08 0.21 0.00 0.09 0.00 0.00 178.44 179.74 3krb h ALA 247 N 1.04 1.10 -0.51 1.53 0.00 -0.60 -2.52 119.26 119.29 3krb h ALA 247 Ca 0.20 -0.21 0.07 0.00 0.00 0.00 0.00 54.91 54.97 3krb h ALA 247 Cb 0.48 -0.27 -0.06 0.00 0.00 0.00 0.00 17.79 17.94 3krb h ALA 247 CO 0.02 0.62 0.19 2.35 0.00 0.00 0.00 179.25 182.42 3krb h TRP 248 N 1.00 0.33 -0.10 0.00 7.01 -0.86 -1.61 115.95 121.71 3krb h TRP 248 Ca 0.22 0.03 0.02 0.00 2.11 0.00 0.00 58.89 61.27 3krb h TRP 248 Cb 0.28 -0.07 -0.02 0.00 -2.10 0.00 0.00 29.16 27.25 3krb h TRP 248 CO 0.02 0.10 -0.04 0.45 -2.79 0.00 0.00 178.44 176.19 3krb h HIS 249 N 0.37 -0.08 0.00 2.65 3.86 -1.05 -0.73 115.15 120.17 3krb h HIS 249 Ca 0.25 0.01 -0.02 0.00 -1.16 0.00 0.00 60.37 59.45 3krb h HIS 249 Cb 0.26 0.05 -0.00 0.00 1.06 0.00 0.00 27.41 28.78 3krb h HIS 249 CO -0.16 -0.06 -0.08 -0.39 0.86 0.00 0.00 177.93 178.10 3krb h VAL 250 N -0.02 0.15 0.19 2.45 -1.51 -1.29 -2.25 116.25 113.98 3krb h VAL 250 Ca 0.05 -1.08 -0.29 0.00 -1.23 0.00 0.00 66.70 64.16 3krb h VAL 250 Cb 0.10 1.95 0.02 0.00 -2.13 0.00 0.00 31.29 31.23 3krb h VAL 250 CO -0.11 0.08 -1.31 0.50 -1.23 0.00 0.00 177.57 175.50 3krb h LYS 251 N 0.00 0.41 -0.06 5.19 3.64 -1.20 -3.32 116.57 121.24 3krb h LYS 251 Ca -0.00 -0.70 0.02 0.00 -1.27 0.00 0.00 60.65 58.69 3krb h LYS 251 Cb 0.94 0.26 -0.02 0.00 -0.41 0.00 0.00 32.23 33.00 3krb h LYS 251 CO 0.01 1.34 -0.06 -0.22 -2.27 0.00 0.00 179.45 178.25 3krb h LYS 252 N -0.08 -0.07 -3.25 1.90 3.64 -1.07 -3.31 116.57 114.33 3krb h LYS 252 Ca -0.24 0.00 -0.67 0.00 -1.27 0.00 0.00 60.65 58.47 3krb h LYS 252 Cb 1.95 0.02 -0.38 0.00 -0.41 0.00 0.00 32.23 33.41 3krb h LYS 252 CO 0.20 -0.05 -0.29 -1.58 -2.27 0.00 0.00 179.45 175.46 3krb s TRP 253 N -6.18 3.75 -1.22 1.91 0.52 -0.85 -5.01 118.94 111.86 3krb s TRP 253 Ca -0.14 -3.13 -0.12 0.00 0.02 0.00 0.00 56.10 52.73 3krb s TRP 253 Cb 0.08 -3.04 0.18 0.00 -1.15 0.00 0.00 33.47 29.54 3krb s TRP 253 CO 0.67 -0.67 1.53 -1.71 0.02 0.00 0.00 176.95 176.79 3krb n ASN 254 N 2.26 5.24 -3.77 2.95 5.15 -1.25 -4.73 115.26 121.12 3krb n ASN 254 Ca 0.20 -3.02 -0.13 0.00 -0.60 0.00 0.00 54.58 51.02 3krb n ASN 254 Cb 0.36 -1.53 -0.10 0.00 -0.53 0.00 0.00 39.78 37.98 3krb n ASN 254 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 3krb s THR 255 N 1.02 0.03 0.45 -0.44 -1.32 -1.26 -5.02 115.64 109.10 3krb s THR 255 Ca 0.41 -0.29 0.40 0.00 -1.21 0.00 0.00 61.69 61.00 3krb s THR 255 Cb 0.00 -0.53 0.40 0.00 -1.51 0.00 0.00 72.50 70.86 3krb s THR 255 CO 0.00 -0.16 2.21 0.77 -2.21 0.00 0.00 174.62 175.23 3krb h SER 256 N 4.64 0.00 0.69 8.08 4.64 -1.98 -2.57 113.55 127.05 3krb h SER 256 Ca -0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 3krb h SER 256 Cb 1.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.27 3krb h SER 256 CO 0.36 0.00 0.00 0.23 -0.87 0.00 0.00 176.83 176.55 3krb n MET 257 N -2.91 0.18 -4.53 4.77 2.81 -1.26 -4.72 117.12 111.46 3krb n MET 257 Ca -0.02 0.05 -0.33 0.00 -1.81 0.00 0.00 57.70 55.59 3krb n MET 257 Cb 0.08 -1.50 -0.15 0.00 -0.71 0.00 0.00 33.22 30.94 3krb n MET 257 CO 0.00 0.00 0.00 -0.47 1.51 0.00 0.00 175.97 177.01 3krb s TYR 258 N -2.80 2.83 0.17 2.03 5.04 -0.97 -1.01 117.35 122.64 3krb s TYR 258 Ca 0.18 -0.85 0.04 0.00 -2.44 0.00 0.00 57.07 54.00 3krb s TYR 258 Cb 0.17 -1.90 -0.05 0.00 0.35 0.00 0.00 41.96 40.53 3krb s TYR 258 CO 0.43 -0.37 -0.07 -1.54 -1.34 0.00 0.00 175.55 172.66 3krb s SER 259 N 0.72 1.74 0.06 4.32 1.04 -0.61 -4.68 113.70 116.28 3krb s SER 259 Ca -0.06 -1.08 0.08 0.00 0.48 0.00 0.00 55.95 55.38 3krb s SER 259 Cb -0.15 0.01 -0.03 0.00 0.10 0.00 0.00 66.02 65.95 3krb s SER 259 CO 0.02 -0.40 -0.23 0.68 0.98 0.00 0.00 173.24 174.29 3krb s VAL 260 N -3.38 1.88 -0.53 5.02 -7.23 -0.21 -0.47 120.40 115.47 3krb s VAL 260 Ca 0.20 -1.34 0.07 0.00 -1.81 0.00 0.00 61.98 59.10 3krb s VAL 260 Cb 0.04 -1.63 0.31 0.00 0.56 0.00 0.00 36.38 35.66 3krb s VAL 260 CO 0.03 0.23 0.82 2.30 -0.31 0.00 0.00 175.10 178.17 3krb n ILE 261 N 1.69 1.92 -1.76 -0.62 -5.35 -1.06 -0.10 119.36 114.08 3krb n ILE 261 Ca -0.17 -5.16 -0.41 0.00 -0.27 0.00 0.00 62.75 56.73 3krb n ILE 261 Cb 0.53 -1.37 -0.01 0.00 -1.74 0.00 0.00 39.64 37.05 3krb n ILE 261 CO 0.00 0.00 0.00 -0.81 -1.76 0.00 0.00 176.55 173.98 3krb n PRO 262 N 0.25 2.71 -4.53 6.28 -0.04 -1.23 -3.05 135.00 135.40 3krb n PRO 262 Ca 0.29 0.96 -0.34 0.00 -0.04 0.00 0.00 63.50 64.36 3krb n PRO 262 Cb 0.46 -2.71 -0.11 0.00 -0.04 0.00 0.00 33.50 31.10 3krb n PRO 262 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3krb s LYS 263 N -1.40 3.04 -0.05 0.54 2.36 -1.26 -1.71 119.74 121.26 3krb s LYS 263 Ca 0.58 -0.52 -0.09 0.00 -2.55 0.00 0.00 55.97 53.39 3krb s LYS 263 Cb -0.48 -2.71 0.02 0.00 -1.05 0.00 0.00 37.83 33.61 3krb s LYS 263 CO 0.57 0.55 0.22 0.45 1.55 0.00 0.00 175.35 178.70 3krb s SER 264 N -0.50 -0.16 0.00 1.43 0.15 -1.26 -4.96 113.70 108.39 3krb s SER 264 Ca 0.08 0.22 0.22 0.00 0.70 0.00 0.00 55.95 57.17 3krb s SER 264 Cb -0.12 0.38 0.54 0.00 -1.71 0.00 0.00 66.02 65.11 3krb s SER 264 CO 0.02 -0.23 1.47 0.00 1.20 0.00 0.00 173.24 175.70 3krb n GLN 265 N 2.23 2.63 -3.65 5.44 10.64 -1.26 -4.86 117.38 128.55 3krb n GLN 265 Ca -0.17 -2.49 -0.40 0.00 -1.83 0.00 0.00 57.00 52.12 3krb n GLN 265 Cb 0.57 -1.53 -0.12 0.00 -0.86 0.00 0.00 30.24 28.30 3krb n GLN 265 CO 0.00 0.00 0.00 0.99 -1.83 0.00 0.00 177.06 176.22 3krb s THR 266 N -1.19 4.30 0.27 -0.39 2.01 -1.26 -4.70 115.64 114.68 3krb s THR 266 Ca 0.44 -0.96 -0.01 0.00 0.31 0.00 0.00 61.69 61.47 3krb s THR 266 Cb 0.24 -3.42 0.28 0.00 0.01 0.00 0.00 72.50 69.62 3krb s THR 266 CO 0.32 -0.22 1.66 -0.65 -0.69 0.00 0.00 174.62 175.04 3krb h PRO 267 N 8.36 0.23 -0.50 4.92 0.11 -1.94 -0.11 132.00 143.07 3krb h PRO 267 Ca -0.25 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.83 3krb h PRO 267 Cb 1.10 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 32.13 3krb h PRO 267 CO 0.65 0.15 0.22 0.00 -0.21 0.00 0.00 178.00 178.81 3krb h ALA 268 N 1.72 1.45 0.03 -0.75 0.00 -2.00 -1.95 119.26 117.76 3krb h ALA 268 Ca 0.50 -0.12 -0.23 0.00 0.00 0.00 0.00 54.91 55.05 3krb h ALA 268 Cb 0.94 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.53 3krb h ALA 268 CO -0.60 0.43 -1.01 0.00 0.00 0.00 0.00 179.25 178.07 3krb h ARG 269 N 0.70 0.34 -0.27 0.00 3.08 -1.49 -1.35 114.38 115.39 3krb h ARG 269 Ca 0.17 -0.41 0.03 0.00 0.07 0.00 0.00 59.98 59.84 3krb h ARG 269 Cb 0.11 0.13 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 3krb h ARG 269 CO -0.02 1.11 0.10 0.82 -1.07 0.00 0.00 179.97 180.91 3krb h ILE 270 N 0.17 0.95 -0.36 2.04 2.04 -1.05 -0.30 117.51 121.00 3krb h ILE 270 Ca -0.09 -0.08 -0.06 0.00 1.00 0.00 0.00 64.86 65.64 3krb h ILE 270 Cb 1.66 0.70 -0.01 0.00 -0.74 0.00 0.00 36.82 38.43 3krb h ILE 270 CO 0.17 0.04 -0.01 -0.33 0.00 0.00 0.00 178.15 178.02 3krb h GLU 271 N 0.23 0.64 -0.67 2.37 5.08 -1.34 -3.12 114.58 117.78 3krb h GLU 271 Ca 0.12 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.25 3krb h GLU 271 Cb 0.07 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.23 3krb h GLU 271 CO -0.11 0.76 0.36 0.00 -1.00 0.00 0.00 179.01 179.02 3krb h ALA 272 N 0.86 0.86 -0.16 3.43 0.00 -1.11 -2.75 119.26 120.38 3krb h ALA 272 Ca 0.10 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 3krb h ALA 272 Cb 0.47 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 3krb h ALA 272 CO 0.02 0.38 -0.04 -0.91 0.00 0.00 0.00 179.25 178.70 3krb h ASN 273 N 0.92 0.22 0.48 0.00 2.35 -1.08 -2.58 115.58 115.88 3krb h ASN 273 Ca 0.23 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.95 3krb h ASN 273 Cb 0.05 -0.06 0.00 0.00 0.05 0.00 0.00 38.32 38.37 3krb h ASN 273 CO -0.04 0.30 0.00 0.15 -1.65 0.00 0.00 177.43 176.20 3krb h PHE 274 N 0.23 0.00 -0.17 1.19 3.57 -1.42 -1.99 116.94 118.35 3krb h PHE 274 Ca 0.05 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.55 3krb h PHE 274 Cb 0.24 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.98 3krb h PHE 274 CO 0.00 0.00 0.00 1.63 -2.23 0.00 0.00 178.31 177.71 3krb n LYS 275 N -3.00 1.43 0.31 1.11 5.02 -0.97 -4.17 118.16 117.88 3krb n LYS 275 Ca -0.01 -0.66 0.17 0.00 -2.02 0.00 0.00 58.31 55.79 3krb n LYS 275 Cb 0.18 -1.19 0.98 0.00 -0.02 0.00 0.00 35.03 34.98 3krb n LYS 275 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3krb h THR 277 N 0.00 0.14 -0.00 0.00 1.35 -1.84 -2.42 112.91 110.14 3krb h THR 277 Ca -0.00 -0.61 0.00 0.00 -0.55 0.00 0.00 66.41 65.25 3krb h THR 277 Cb 0.00 1.53 0.00 0.00 -1.73 0.00 0.00 68.15 67.95 3krb h THR 277 CO 0.00 0.05 -0.15 -0.62 -0.25 0.00 0.00 175.52 174.54 3krb n GLU 278 N -3.18 0.11 -2.85 4.72 1.02 -0.73 -4.87 120.64 114.86 3krb n GLU 278 Ca 0.00 -0.03 -0.41 0.00 -0.02 0.00 0.00 57.16 56.70 3krb n GLU 278 Cb 0.32 -1.50 -0.04 0.00 -0.02 0.00 0.00 31.44 30.20 3krb n GLU 278 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 3krb s VAL 279 N -2.91 4.90 -0.42 2.62 1.01 -0.91 -5.02 120.40 119.67 3krb s VAL 279 Ca 0.16 1.77 -0.06 0.00 0.00 0.00 0.00 61.98 63.84 3krb s VAL 279 Cb 0.19 -4.19 0.10 0.00 0.00 0.00 0.00 36.38 32.48 3krb s VAL 279 CO 0.57 0.11 0.24 0.00 0.00 0.00 0.00 175.10 176.01 3krb s GLN 280 N 1.54 2.30 0.18 2.72 -2.07 -1.26 -4.97 119.66 118.10 3krb s GLN 280 Ca 0.43 -1.69 -0.16 0.00 -1.82 0.00 0.00 55.36 52.12 3krb s GLN 280 Cb -0.18 -3.69 -0.07 0.00 -1.09 0.00 0.00 33.01 27.97 3krb s GLN 280 CO 0.18 -1.05 0.62 -0.51 -1.32 0.00 0.00 175.29 173.21 3krb s LEU 281 N 1.27 4.33 0.61 2.60 1.43 -1.26 -5.08 118.68 122.58 3krb s LEU 281 Ca 0.05 1.21 -0.01 0.00 -1.03 0.00 0.00 54.13 54.35 3krb s LEU 281 Cb -0.24 -3.40 0.05 0.00 0.03 0.00 0.00 46.19 42.63 3krb s LEU 281 CO -0.02 0.07 0.86 -0.94 0.23 0.00 0.00 176.35 176.56 3krb s SER 282 N -1.70 5.09 0.35 2.29 1.04 -1.26 -4.95 113.70 114.54 3krb s SER 282 Ca 0.40 0.13 0.04 0.00 0.48 0.00 0.00 55.95 56.99 3krb s SER 282 Cb -0.15 -0.91 0.63 0.00 0.10 0.00 0.00 66.02 65.68 3krb s SER 282 CO 0.20 -1.32 1.93 0.44 0.98 0.00 0.00 173.24 175.47 3krb h ASP 283 N -0.17 0.57 0.82 7.02 5.19 -1.99 -1.53 116.42 126.33 3krb h ASP 283 Ca -0.43 -0.07 -0.16 0.00 -0.62 0.00 0.00 57.03 55.75 3krb h ASP 283 Cb 1.30 -0.15 -0.02 0.00 0.18 0.00 0.00 39.33 40.64 3krb h ASP 283 CO 0.54 0.54 -0.76 0.44 -3.12 0.00 0.00 179.24 176.88 3krb h ASP 284 N 0.62 0.00 -0.68 6.45 3.32 -1.99 -2.11 116.42 122.03 3krb h ASP 284 Ca 0.15 0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.20 3krb h ASP 284 Cb 0.17 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.69 3krb h ASP 284 CO -0.01 0.76 0.45 0.44 -1.72 0.00 0.00 179.24 179.16 3krb h ASP 285 N 0.00 0.78 -0.33 6.45 3.45 -1.82 -1.60 116.42 123.36 3krb h ASP 285 Ca -0.01 -0.02 -0.03 0.00 0.43 0.00 0.00 57.03 57.40 3krb h ASP 285 Cb 1.38 -0.20 -0.01 0.00 -0.56 0.00 0.00 39.33 39.94 3krb h ASP 285 CO 0.10 0.57 0.09 0.24 -1.57 0.00 0.00 179.24 178.67 3krb h MET 286 N 0.92 0.52 -0.78 3.56 2.86 -1.07 -1.74 114.93 119.20 3krb h MET 286 Ca 0.25 -0.12 0.03 0.00 -2.06 0.00 0.00 59.70 57.80 3krb h MET 286 Cb -0.10 -0.07 -0.05 0.00 0.06 0.00 0.00 31.60 31.44 3krb h MET 286 CO -0.05 0.57 0.50 -0.44 1.06 0.00 0.00 176.91 178.54 3krb h ASP 287 N 0.37 0.81 -0.51 1.22 3.32 -1.25 0.13 116.42 120.51 3krb h ASP 287 Ca 0.10 -0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.12 3krb h ASP 287 Cb 0.27 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.62 3krb h ASP 287 CO -0.00 0.56 0.20 0.00 -1.72 0.00 0.00 179.24 178.28 3krb h ALA 288 N 1.33 0.66 -0.30 3.45 0.00 -0.96 -1.50 119.26 121.95 3krb h ALA 288 Ca 0.32 -0.16 -0.13 0.00 0.00 0.00 0.00 54.91 54.94 3krb h ALA 288 Cb 0.03 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.62 3krb h ALA 288 CO -0.12 0.28 -0.33 0.82 0.00 0.00 0.00 179.25 179.90 3krb h ILE 289 N 0.69 1.30 0.00 0.00 2.04 -1.07 -2.80 117.51 117.66 3krb h ILE 289 Ca 0.17 -1.50 -0.01 0.00 1.00 0.00 0.00 64.86 64.52 3krb h ILE 289 Cb 0.21 1.57 -0.00 0.00 -0.74 0.00 0.00 36.82 37.86 3krb h ILE 289 CO -0.01 0.48 -0.04 0.78 0.00 0.00 0.00 178.15 179.37 3krb h ASN 290 N 0.50 0.00 1.01 1.72 2.35 -0.50 -2.00 115.58 118.66 3krb h ASN 290 Ca 0.04 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.79 3krb h ASN 290 Cb 0.91 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.28 3krb h ASN 290 CO 0.08 0.04 -0.14 0.59 -1.65 0.00 0.00 177.43 176.34 3krb n ASN 291 N -3.78 0.33 -0.19 5.81 3.02 -0.59 -4.25 115.26 115.61 3krb n ASN 291 Ca -0.03 0.35 -0.03 0.00 -0.03 0.00 0.00 54.58 54.84 3krb n ASN 291 Cb 0.13 -0.38 0.07 0.00 -0.61 0.00 0.00 39.78 38.99 3krb n ASN 291 CO 0.00 0.00 0.00 0.40 -2.62 0.00 0.00 177.26 175.04 3krb h ILE 292 N 0.00 0.97 0.00 2.41 2.04 -1.36 -2.25 117.51 119.32 3krb h ILE 292 Ca 0.00 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.66 3krb h ILE 292 Cb 0.58 0.34 0.00 0.00 -0.74 0.00 0.00 36.82 36.99 3krb h ILE 292 CO 0.00 0.11 0.00 1.12 0.00 0.00 0.00 178.15 179.38 3krb h HIS 293 N 0.59 0.00 -0.06 1.37 2.07 -1.69 -0.62 115.15 116.81 3krb h HIS 293 Ca 0.25 0.00 -0.08 0.00 -2.85 0.00 0.00 60.37 57.69 3krb h HIS 293 Cb 0.14 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.11 3krb h HIS 293 CO -0.09 0.00 -0.31 -0.07 -3.07 0.00 0.00 177.93 174.39 3krb h LEU 294 N 0.00 0.11 0.00 6.12 3.38 -1.66 -3.20 115.31 120.07 3krb h LEU 294 Ca 0.00 -0.04 -0.12 0.00 0.09 0.00 0.00 57.88 57.82 3krb h LEU 294 Cb 0.45 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 3krb h LEU 294 CO 0.00 0.43 -2.12 0.59 0.09 0.00 0.00 178.44 177.43 3krb n ASN 295 N -4.13 0.04 -3.33 -0.43 4.13 -0.64 -4.87 115.26 106.02 3krb n ASN 295 Ca -0.02 0.00 -0.12 0.00 1.68 0.00 0.00 54.58 56.12 3krb n ASN 295 Cb 0.38 1.67 -0.07 0.00 -1.54 0.00 0.00 39.78 40.22 3krb n ASN 295 CO 0.00 0.00 0.00 -0.75 0.28 0.00 0.00 177.26 176.79 3krb s LYS 296 N -3.18 0.44 -0.19 3.52 2.20 -0.33 -5.13 119.74 117.07 3krb s LYS 296 Ca -0.09 -0.12 -0.04 0.00 -0.36 0.00 0.00 55.97 55.36 3krb s LYS 296 Cb 0.11 -0.45 -0.02 0.00 -1.51 0.00 0.00 37.83 35.97 3krb s LYS 296 CO 0.88 -1.07 -0.03 1.03 -0.36 0.00 0.00 175.35 175.80 3krb s ARG 297 N 2.29 3.54 -0.07 4.03 1.81 -1.21 -4.12 118.95 125.22 3krb s ARG 297 Ca 0.11 -0.56 -0.03 0.00 -1.72 0.00 0.00 55.73 53.53 3krb s ARG 297 Cb -0.13 -3.00 0.04 0.00 -0.45 0.00 0.00 34.95 31.42 3krb s ARG 297 CO -0.26 0.01 0.15 0.42 -0.68 0.00 0.00 175.30 174.94 3krb s ILE 298 N 0.96 -0.19 -0.37 1.52 1.01 0.31 -5.03 121.20 119.41 3krb s ILE 298 Ca 0.01 0.31 -0.17 0.00 0.00 0.00 0.00 60.65 60.79 3krb s ILE 298 Cb -0.14 -0.26 0.00 0.00 0.01 0.00 0.00 42.46 42.06 3krb s ILE 298 CO 0.01 0.13 0.46 -0.60 0.00 0.00 0.00 174.94 174.94 3krb s ARG 299 N 1.94 3.48 0.02 2.79 3.52 -1.26 -4.29 118.95 125.14 3krb s ARG 299 Ca -0.01 -0.37 -0.14 0.00 -0.13 0.00 0.00 55.73 55.09 3krb s ARG 299 Cb -0.12 -3.85 -0.34 0.00 -1.56 0.00 0.00 34.95 29.08 3krb s ARG 299 CO -0.06 -0.67 0.94 0.74 -0.81 0.00 0.00 175.30 175.45 3krb h PHE 300 N 8.54 0.88 -2.90 5.12 0.04 -1.96 -3.39 116.94 123.26 3krb h PHE 300 Ca -0.28 -0.64 -0.79 0.00 2.80 0.00 0.00 57.97 59.05 3krb h PHE 300 Cb 1.13 -0.04 -0.26 0.00 2.20 0.00 0.00 35.95 38.98 3krb h PHE 300 CO 0.69 1.56 0.86 0.00 -0.60 0.00 0.00 178.31 180.82 3krb s ASP 302 N -0.04 4.68 0.24 0.00 -1.08 -1.26 -4.99 116.67 114.22 3krb s ASP 302 Ca 0.33 -1.38 0.18 0.00 -0.52 0.00 0.00 52.55 51.16 3krb s ASP 302 Cb -0.00 -1.63 0.92 0.00 -1.46 0.00 0.00 42.92 40.74 3krb s ASP 302 CO 0.02 -0.24 1.56 -0.81 0.52 0.00 0.00 175.17 176.23 3krb n PRO 303 N 4.51 0.12 -0.05 4.34 -0.04 -1.26 -1.06 135.00 141.57 3krb n PRO 303 Ca -0.13 0.54 0.09 0.00 -0.04 0.00 0.00 63.50 63.97 3krb n PRO 303 Cb 0.43 -1.84 0.48 0.00 -0.04 0.00 0.00 33.50 32.52 3krb n PRO 303 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3krb h ALA 304 N 2.10 1.92 0.03 0.55 0.00 -1.72 -0.45 119.26 121.68 3krb h ALA 304 Ca 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 3krb h ALA 304 Cb 0.11 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3krb h ALA 304 CO 0.00 -0.01 -0.01 0.82 0.00 0.00 0.00 179.25 180.05 3krb h ILE 305 N 0.45 0.00 0.00 0.00 2.04 -1.41 -3.18 117.51 115.40 3krb h ILE 305 Ca 0.23 -0.47 -0.06 0.00 1.00 0.00 0.00 64.86 65.57 3krb h ILE 305 Cb 0.33 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 36.41 3krb h ILE 305 CO -0.06 0.00 -0.66 2.19 0.00 0.00 0.00 178.15 179.62 3krb h PHE 306 N -0.50 0.00 -0.01 1.37 -0.00 -1.59 -3.31 116.94 112.89 3krb h PHE 306 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.97 3krb h PHE 306 Cb 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 35.98 3krb h PHE 306 CO 0.01 0.24 -0.09 0.91 -0.00 0.00 0.00 178.31 179.38 3krb n TRP 307 N -2.98 0.00 -3.42 6.09 8.01 -0.29 -4.89 117.44 119.95 3krb n TRP 307 Ca -0.00 0.00 -0.25 0.00 -1.31 0.00 0.00 57.50 55.94 3krb n TRP 307 Cb 0.65 0.00 0.03 0.00 -2.01 0.00 0.00 31.31 29.98 3krb n TRP 307 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.69 178.31 3krb n LYS 308 N 0.09 -5.17 -3.90 -0.99 5.02 -0.51 -1.72 118.16 110.97 3krb n LYS 308 Ca 0.04 0.71 -0.30 0.00 -2.02 0.00 0.00 58.31 56.74 3krb n LYS 308 Cb 0.19 -5.58 -0.16 0.00 -0.02 0.00 0.00 35.03 29.47 3krb n LYS 308 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3krb s VAL 309 N -3.17 1.38 -1.50 -0.18 1.01 -0.93 -4.86 120.40 112.16 3krb s VAL 309 Ca 0.47 -1.17 -0.11 0.00 0.00 0.00 0.00 61.98 61.17 3krb s VAL 309 Cb -0.22 -1.71 0.00 0.00 0.00 0.00 0.00 36.38 34.45 3krb s VAL 309 CO 0.58 -0.15 2.53 -0.81 0.00 0.00 0.00 175.10 177.24 3krb n PRO 310 N 4.72 3.46 -0.15 2.72 -0.04 -1.26 -1.82 135.00 142.62 3krb n PRO 310 Ca -0.11 -2.60 0.08 0.00 -0.04 0.00 0.00 63.50 60.83 3krb n PRO 310 Cb 0.44 -2.98 0.39 0.00 -0.04 0.00 0.00 33.50 31.31 3krb n PRO 310 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 3krb h LEU 311 N 8.10 0.58 -2.19 1.53 5.85 -1.97 -2.86 115.31 124.34 3krb h LEU 311 Ca 0.70 0.01 0.00 0.00 0.84 0.00 0.00 57.88 59.42 3krb h LEU 311 Cb 0.45 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.37 3krb h LEU 311 CO 1.78 0.37 0.00 0.49 -0.34 0.00 0.00 178.44 180.74 3krb n PHE 312 N -4.48 0.80 1.16 1.25 3.72 -1.26 -5.00 117.46 113.65 3krb n PHE 312 Ca 0.10 -0.40 0.13 0.00 -0.05 0.00 0.00 57.45 57.23 3krb n PHE 312 Cb 0.27 -0.01 0.24 0.00 -0.94 0.00 0.00 39.48 39.04 3krb n PHE 312 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46