#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1krb n GLU 2 N 0.00 -3.88 -2.22 0.03 4.71 -1.26 -4.89 120.64 113.13 1krb n GLU 2 Ca 0.00 0.65 -0.42 0.00 -0.01 0.00 0.00 57.16 57.38 1krb n GLU 2 Cb 0.00 -5.15 -0.03 0.00 -1.01 0.00 0.00 31.44 25.25 1krb n GLU 2 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1krb s LEU 3 N -6.38 4.28 0.82 -4.62 1.43 -1.26 -5.01 118.68 107.93 1krb s LEU 3 Ca 0.17 2.02 -0.12 0.00 -1.03 0.00 0.00 54.13 55.17 1krb s LEU 3 Cb -0.04 -3.55 0.08 0.00 0.03 0.00 0.00 46.19 42.72 1krb s LEU 3 CO 0.80 -0.79 1.16 0.42 0.23 0.00 0.00 176.35 178.17 1krb s THR 4 N 3.24 2.22 0.29 5.49 -4.23 -1.26 -4.90 115.64 116.49 1krb s THR 4 Ca 0.64 0.07 -0.01 0.00 -1.18 0.00 0.00 61.69 61.20 1krb s THR 4 Cb -0.29 -3.00 0.27 0.00 1.34 0.00 0.00 72.50 70.82 1krb s THR 4 CO 0.24 -0.09 1.94 -0.65 -0.54 0.00 0.00 174.62 175.51 1krb h PRO 5 N -1.11 1.09 -0.30 3.99 0.11 -2.00 -2.68 132.00 131.11 1krb h PRO 5 Ca -0.47 -0.07 -0.06 0.00 0.11 0.00 0.00 66.00 65.51 1krb h PRO 5 Cb 1.32 -0.25 -0.02 0.00 0.11 0.00 0.00 31.00 32.17 1krb h PRO 5 CO 0.65 0.72 -0.09 0.07 -0.21 0.00 0.00 178.00 179.14 1krb h ARG 6 N 1.12 0.49 -0.19 1.05 0.11 -1.99 -1.44 114.38 113.52 1krb h ARG 6 Ca 0.35 -0.13 -0.19 0.00 0.10 0.00 0.00 59.98 60.12 1krb h ARG 6 Cb 0.02 -0.06 -0.00 0.00 1.11 0.00 0.00 29.97 31.04 1krb h ARG 6 CO -0.11 0.58 -0.63 0.93 0.10 0.00 0.00 179.97 180.84 1krb h GLU 7 N 0.46 0.68 -0.08 0.08 5.08 -1.87 -2.34 114.58 116.58 1krb h GLU 7 Ca 0.09 -0.48 -0.10 0.00 -1.00 0.00 0.00 59.36 57.88 1krb h GLU 7 Cb 0.44 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.75 1krb h GLU 7 CO 0.02 1.10 -0.39 0.87 -1.00 0.00 0.00 179.01 179.61 1krb h LYS 8 N 0.50 0.17 -0.28 2.33 1.57 -1.27 -2.63 116.57 116.96 1krb h LYS 8 Ca -0.01 -0.07 -0.07 0.00 -1.87 0.00 0.00 60.65 58.63 1krb h LYS 8 Cb 1.22 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.52 1krb h LYS 8 CO 0.13 0.54 -0.09 0.22 -0.57 0.00 0.00 179.45 179.68 1krb h ASP 9 N 0.14 0.55 0.25 0.86 3.58 -1.12 -2.62 116.42 118.06 1krb h ASP 9 Ca 0.01 -0.38 -0.01 0.00 0.42 0.00 0.00 57.03 57.08 1krb h ASP 9 Cb 0.76 -0.15 -0.00 0.00 1.72 0.00 0.00 39.33 41.65 1krb h ASP 9 CO 0.06 0.81 -0.05 0.11 -2.88 0.00 0.00 179.24 177.29 1krb h LYS 10 N 0.29 0.00 0.00 0.28 1.79 -1.17 0.65 116.57 118.41 1krb h LYS 10 Ca 0.07 0.00 -0.07 0.00 -2.18 0.00 0.00 60.65 58.47 1krb h LYS 10 Cb 0.57 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.22 1krb h LYS 10 CO 0.03 0.05 -0.31 -0.07 -1.08 0.00 0.00 179.45 178.07 1krb h LEU 11 N 0.00 0.00 -0.30 2.94 3.38 -1.10 -1.23 115.31 119.00 1krb h LEU 11 Ca -0.00 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.82 1krb h LEU 11 Cb 0.18 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.93 1krb h LEU 11 CO 0.01 0.31 -0.40 0.25 0.09 0.00 0.00 178.44 178.70 1krb h LEU 12 N 0.00 0.87 -0.10 1.67 6.46 -0.86 -2.14 115.31 121.21 1krb h LEU 12 Ca -0.00 -0.50 -0.01 0.00 -0.12 0.00 0.00 57.88 57.25 1krb h LEU 12 Cb 0.60 -0.25 -0.00 0.00 -0.73 0.00 0.00 40.66 40.28 1krb h LEU 12 CO 0.04 1.20 0.03 0.25 -0.62 0.00 0.00 178.44 179.34 1krb h LEU 13 N 0.56 0.14 -0.63 2.25 5.85 -1.30 -1.62 115.31 120.56 1krb h LEU 13 Ca 0.03 -0.20 0.08 0.00 0.84 0.00 0.00 57.88 58.64 1krb h LEU 13 Cb 0.99 -0.04 -0.07 0.00 0.37 0.00 0.00 40.66 41.92 1krb h LEU 13 CO 0.09 0.30 0.28 0.15 -0.34 0.00 0.00 178.44 178.93 1krb h PHE 14 N -0.03 0.51 -0.46 1.25 3.57 -1.24 -1.05 116.94 119.48 1krb h PHE 14 Ca 0.03 0.03 -0.08 0.00 3.53 0.00 0.00 57.97 61.47 1krb h PHE 14 Cb 0.21 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 38.80 1krb h PHE 14 CO -0.00 0.18 -0.04 1.15 -2.23 0.00 0.00 178.31 177.36 1krb h THR 15 N 0.51 1.27 -0.64 4.41 2.02 -1.25 -1.78 112.91 117.44 1krb h THR 15 Ca 0.31 -1.13 0.01 0.00 0.77 0.00 0.00 66.41 66.37 1krb h THR 15 Cb 0.32 1.07 -0.03 0.00 -1.74 0.00 0.00 68.15 67.77 1krb h THR 15 CO -0.26 0.39 0.43 0.00 0.37 0.00 0.00 175.52 176.45 1krb h ALA 16 N 0.90 1.56 -0.25 6.16 0.00 -0.67 -1.03 119.26 125.92 1krb h ALA 16 Ca 0.13 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 1krb h ALA 16 Cb 0.56 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1krb h ALA 16 CO 0.03 0.41 -0.28 0.00 0.00 0.00 0.00 179.25 179.41 1krb h ALA 17 N 1.60 1.05 -0.68 0.00 0.00 -0.80 -2.64 119.26 117.80 1krb h ALA 17 Ca 0.24 -0.36 0.02 0.00 0.00 0.00 0.00 54.91 54.80 1krb h ALA 17 Cb -0.08 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 1krb h ALA 17 CO -0.05 0.58 0.44 -0.07 0.00 0.00 0.00 179.25 180.14 1krb h LEU 18 N 0.43 0.75 -0.12 0.00 3.38 -0.32 0.36 115.31 119.78 1krb h LEU 18 Ca 0.06 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.04 1krb h LEU 18 Cb 0.71 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.27 1krb h LEU 18 CO 0.05 0.53 0.01 0.58 0.09 0.00 0.00 178.44 179.70 1krb h VAL 19 N 0.89 0.92 -0.44 1.22 2.07 -1.23 -2.41 116.25 117.27 1krb h VAL 19 Ca 0.26 -0.02 -0.03 0.00 0.82 0.00 0.00 66.70 67.73 1krb h VAL 19 Cb -0.05 0.87 -0.02 0.00 -1.52 0.00 0.00 31.29 30.56 1krb h VAL 19 CO -0.08 0.01 0.14 0.00 0.02 0.00 0.00 177.57 177.66 1krb h ALA 20 N 1.10 0.57 -0.77 1.67 0.00 -1.12 -2.84 119.26 117.88 1krb h ALA 20 Ca 0.06 -0.17 0.09 0.00 0.00 0.00 0.00 54.91 54.88 1krb h ALA 20 Cb 0.06 -0.17 -0.07 0.00 0.00 0.00 0.00 17.79 17.61 1krb h ALA 20 CO -0.09 0.22 0.42 1.49 0.00 0.00 0.00 179.25 181.29 1krb h GLU 21 N 0.57 0.70 -0.10 0.00 4.81 -0.81 -0.86 114.58 118.88 1krb h GLU 21 Ca 0.14 -0.04 -0.13 0.00 -0.13 0.00 0.00 59.36 59.20 1krb h GLU 21 Cb 0.26 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.47 1krb h GLU 21 CO -0.01 0.46 -0.52 0.00 -0.73 0.00 0.00 179.01 178.22 1krb h ARG 22 N 0.72 0.29 -0.15 1.92 3.08 -1.32 -1.96 114.38 116.96 1krb h ARG 22 Ca 0.37 -0.17 -0.23 0.00 0.07 0.00 0.00 59.98 60.02 1krb h ARG 22 Cb 0.33 0.02 0.01 0.00 0.08 0.00 0.00 29.97 30.41 1krb h ARG 22 CO -0.24 0.74 -0.80 0.00 -1.07 0.00 0.00 179.97 178.60 1krb h ARG 23 N 0.22 0.79 -0.84 0.04 3.08 -1.19 -2.52 114.38 113.95 1krb h ARG 23 Ca 0.01 -0.66 -0.02 0.00 0.07 0.00 0.00 59.98 59.38 1krb h ARG 23 Cb 0.99 0.14 -0.04 0.00 0.08 0.00 0.00 29.97 31.14 1krb h ARG 23 CO 0.08 1.26 0.44 1.25 -1.07 0.00 0.00 179.97 181.93 1krb h LEU 24 N 0.53 1.07 -1.64 3.04 5.85 -1.13 -1.28 115.31 121.77 1krb h LEU 24 Ca -0.06 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.55 1krb h LEU 24 Cb 1.43 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 42.17 1krb h LEU 24 CO 0.16 0.87 0.16 0.00 -0.34 0.00 0.00 178.44 179.30 1krb h ALA 25 N 1.29 1.73 0.00 1.25 0.00 -1.21 0.11 119.26 122.43 1krb h ALA 25 Ca 0.30 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1krb h ALA 25 Cb 0.06 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1krb h ALA 25 CO -0.04 0.23 0.00 0.54 0.00 0.00 0.00 179.25 179.98 1krb n ARG 26 N -4.46 0.13 -0.67 0.00 1.74 -0.55 -4.90 116.66 107.94 1krb n ARG 26 Ca 0.01 0.21 0.00 0.00 -0.77 0.00 0.00 57.85 57.30 1krb n ARG 26 Cb 0.10 -1.68 0.00 0.00 -1.02 0.00 0.00 32.46 29.86 1krb n ARG 26 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1krb n GLY 27 N 0.83 1.03 3.86 -0.13 0.00 0.39 -5.07 105.19 106.09 1krb n GLY 27 Ca 0.05 -0.43 -0.33 0.00 0.00 0.00 0.00 46.02 45.30 1krb n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1krb s LEU 28 N 0.00 4.19 -0.32 0.99 1.43 -0.82 -5.02 118.68 119.13 1krb s LEU 28 Ca 0.00 1.08 -0.27 0.00 -1.03 0.00 0.00 54.13 53.90 1krb s LEU 28 Cb 0.00 -3.69 0.01 0.00 0.03 0.00 0.00 46.19 42.54 1krb s LEU 28 CO 0.00 -0.06 0.98 -0.54 0.23 0.00 0.00 176.35 176.96 1krb s LYS 29 N -2.63 4.02 0.68 1.70 1.02 -1.26 -4.47 119.74 118.80 1krb s LYS 29 Ca 0.47 0.89 -0.17 0.00 0.02 0.00 0.00 55.97 57.19 1krb s LYS 29 Cb -0.12 -3.74 0.01 0.00 -0.52 0.00 0.00 37.83 33.46 1krb s LYS 29 CO 0.20 -0.85 1.22 -0.51 -0.92 0.00 0.00 175.35 174.49 1krb s LEU 30 N 3.44 3.46 0.00 3.17 1.43 -0.30 -4.28 118.68 125.61 1krb s LEU 30 Ca 0.41 2.40 0.03 0.00 -1.03 0.00 0.00 54.13 55.94 1krb s LEU 30 Cb -0.13 -4.60 0.03 0.00 0.03 0.00 0.00 46.19 41.53 1krb s LEU 30 CO 0.15 -2.01 0.27 -0.46 0.23 0.00 0.00 176.35 174.53 1krb n ASN 31 N -2.26 0.65 0.40 2.29 0.23 -1.26 -0.36 115.26 114.95 1krb n ASN 31 Ca 0.14 -1.48 -0.19 0.00 -0.53 0.00 0.00 54.58 52.51 1krb n ASN 31 Cb 0.50 -0.15 -0.10 0.00 -2.08 0.00 0.00 39.78 37.95 1krb n ASN 31 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 1krb h TYR 32 N -0.04 -1.27 -0.04 -2.53 3.20 -1.96 -1.19 116.97 113.14 1krb h TYR 32 Ca -0.09 -0.01 -0.04 0.00 3.14 0.00 0.00 58.73 61.73 1krb h TYR 32 Cb 0.41 0.46 -0.01 0.00 1.54 0.00 0.00 36.73 39.13 1krb h TYR 32 CO 0.00 -0.70 -0.17 -1.00 -1.64 0.00 0.00 178.16 174.65 1krb h PRO 33 N -1.13 0.07 -0.37 1.82 0.13 -2.00 -2.42 132.00 128.10 1krb h PRO 33 Ca -0.09 -0.01 -0.12 0.00 -0.87 0.00 0.00 66.00 64.90 1krb h PRO 33 Cb 0.92 -0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.03 1krb h PRO 33 CO 0.08 0.24 -0.25 0.93 -0.23 0.00 0.00 178.00 178.77 1krb h GLU 34 N 0.07 0.82 -0.01 0.86 5.08 -1.91 -2.55 114.58 116.94 1krb h GLU 34 Ca 0.01 -0.39 -0.00 0.00 -1.00 0.00 0.00 59.36 57.98 1krb h GLU 34 Cb 0.35 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.59 1krb h GLU 34 CO 0.02 1.02 0.00 0.77 -1.00 0.00 0.00 179.01 179.83 1krb h SER 35 N 0.61 0.01 -0.62 1.42 0.02 -0.93 -1.67 113.55 112.40 1krb h SER 35 Ca 0.07 -0.16 0.05 0.00 -0.84 0.00 0.00 61.79 60.91 1krb h SER 35 Cb 0.82 -0.00 -0.05 0.00 0.14 0.00 0.00 62.40 63.31 1krb h SER 35 CO 0.07 0.17 0.35 0.58 -1.14 0.00 0.00 176.83 176.85 1krb h VAL 36 N -0.14 0.98 -0.67 2.27 2.07 -1.46 -2.17 116.25 117.12 1krb h VAL 36 Ca 0.00 -0.22 -0.07 0.00 0.82 0.00 0.00 66.70 67.23 1krb h VAL 36 Cb 0.16 0.27 -0.03 0.00 -1.52 0.00 0.00 31.29 30.17 1krb h VAL 36 CO -0.00 0.12 0.16 0.00 0.02 0.00 0.00 177.57 177.87 1krb h ALA 37 N 1.32 0.89 0.35 1.67 0.00 -1.37 -1.38 119.26 120.74 1krb h ALA 37 Ca 0.27 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 1krb h ALA 37 Cb 0.15 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1krb h ALA 37 CO -0.16 0.61 -0.17 1.25 0.00 0.00 0.00 179.25 180.78 1krb h LEU 38 N 1.01 -0.40 -0.87 0.00 5.85 -0.94 -0.98 115.31 118.97 1krb h LEU 38 Ca 0.21 -0.10 -0.05 0.00 0.84 0.00 0.00 57.88 58.78 1krb h LEU 38 Cb 0.37 0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.47 1krb h LEU 38 CO 0.00 -0.13 0.25 0.40 -0.34 0.00 0.00 178.44 178.62 1krb h ILE 39 N -0.68 1.25 -0.09 4.05 2.04 -1.45 -2.15 117.51 120.47 1krb h ILE 39 Ca -0.05 -0.84 -0.00 0.00 1.00 0.00 0.00 64.86 64.97 1krb h ILE 39 Cb 0.48 0.44 -0.00 0.00 -0.74 0.00 0.00 36.82 36.99 1krb h ILE 39 CO 0.08 0.33 0.04 0.28 0.00 0.00 0.00 178.15 178.89 1krb h SER 40 N 1.05 0.11 -0.72 1.72 0.02 -1.21 -2.42 113.55 112.11 1krb h SER 40 Ca 0.23 -0.10 0.03 0.00 -0.84 0.00 0.00 61.79 61.11 1krb h SER 40 Cb 0.26 -0.03 -0.04 0.00 0.14 0.00 0.00 62.40 62.73 1krb h SER 40 CO -0.01 0.18 0.47 0.00 -1.14 0.00 0.00 176.83 176.33 1krb h ALA 41 N 0.93 1.58 0.19 3.77 0.00 -1.06 -2.21 119.26 122.46 1krb h ALA 41 Ca 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1krb h ALA 41 Cb 0.10 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1krb h ALA 41 CO -0.00 0.35 -0.23 0.35 0.00 0.00 0.00 179.25 179.72 1krb h PHE 42 N 0.88 -0.60 -0.91 0.00 3.57 -1.01 -2.15 116.94 116.71 1krb h PHE 42 Ca 0.28 0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.83 1krb h PHE 42 Cb 0.04 0.24 -0.05 0.00 2.79 0.00 0.00 35.95 38.97 1krb h PHE 42 CO -0.00 -0.33 0.60 0.82 -2.23 0.00 0.00 178.31 177.17 1krb h ILE 43 N -0.46 1.15 -0.53 1.41 2.04 -0.97 -1.15 117.51 119.00 1krb h ILE 43 Ca 0.01 -0.39 -0.00 0.00 1.00 0.00 0.00 64.86 65.48 1krb h ILE 43 Cb 0.45 -0.09 -0.03 0.00 -0.74 0.00 0.00 36.82 36.42 1krb h ILE 43 CO -0.08 0.21 0.32 0.24 0.00 0.00 0.00 178.15 178.84 1krb h MET 44 N 1.13 0.72 0.00 2.37 2.86 -0.92 -0.91 114.93 120.18 1krb h MET 44 Ca 0.37 -0.06 -0.07 0.00 -2.06 0.00 0.00 59.70 57.87 1krb h MET 44 Cb 0.04 -0.15 -0.01 0.00 0.06 0.00 0.00 31.60 31.53 1krb h MET 44 CO -0.11 0.52 -0.33 0.93 1.06 0.00 0.00 176.91 178.97 1krb h GLU 45 N 0.71 0.00 -0.28 1.72 4.39 -0.90 -1.81 114.58 118.42 1krb h GLU 45 Ca 0.19 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.88 1krb h GLU 45 Cb -0.02 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.62 1krb h GLU 45 CO -0.04 0.33 0.11 0.78 -1.16 0.00 0.00 179.01 179.04 1krb h GLY 46 N 1.31 0.44 1.28 -3.84 0.00 0.03 -1.19 103.07 101.10 1krb h GLY 46 Ca -0.00 -0.24 -0.06 0.00 0.00 0.00 0.00 47.33 47.03 1krb h GLY 46 CO 0.04 0.22 0.11 0.00 0.00 0.00 0.00 176.54 176.92 1krb h ALA 47 N 0.96 1.13 -0.78 3.60 0.00 -0.80 -1.94 119.26 121.43 1krb h ALA 47 Ca 0.09 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1krb h ALA 47 Cb 0.17 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 1krb h ALA 47 CO -0.01 0.58 0.41 -0.09 0.00 0.00 0.00 179.25 180.14 1krb h ARG 48 N 0.86 1.09 0.00 0.00 9.65 -0.91 -1.58 114.38 123.49 1krb h ARG 48 Ca 0.18 -0.13 -0.04 0.00 -1.10 0.00 0.00 59.98 58.89 1krb h ARG 48 Cb 0.35 -0.21 -0.01 0.00 -1.39 0.00 0.00 29.97 28.71 1krb h ARG 48 CO 0.00 0.81 -0.20 -0.44 2.80 0.00 0.00 179.97 182.94 1krb h ASP 49 N 1.10 0.00 0.00 -3.80 3.32 -0.82 -3.47 116.42 112.75 1krb h ASP 49 Ca 0.27 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.32 1krb h ASP 49 Cb 0.05 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.60 1krb h ASP 49 CO -0.04 0.20 0.00 0.61 -1.72 0.00 0.00 179.24 178.29 1krb n GLY 50 N -0.03 1.21 3.80 2.75 0.00 -0.59 -5.09 105.19 107.23 1krb n GLY 50 Ca -0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 1krb n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1krb s LYS 51 N -0.19 3.58 0.76 1.61 1.02 -0.78 -4.92 119.74 120.81 1krb s LYS 51 Ca 0.00 1.33 -0.11 0.00 0.02 0.00 0.00 55.97 57.21 1krb s LYS 51 Cb 0.00 -2.06 0.05 0.00 -0.52 0.00 0.00 37.83 35.30 1krb s LYS 51 CO 0.00 -0.61 1.09 -1.54 -0.92 0.00 0.00 175.35 173.36 1krb s SER 52 N -2.24 4.84 0.17 2.83 1.04 -1.26 -4.61 113.70 114.47 1krb s SER 52 Ca 0.67 1.34 -0.13 0.00 0.48 0.00 0.00 55.95 58.30 1krb s SER 52 Cb -0.17 -2.12 0.07 0.00 0.10 0.00 0.00 66.02 63.90 1krb s SER 52 CO 0.27 -1.75 1.80 0.58 0.98 0.00 0.00 173.24 175.11 1krb h VAL 53 N -0.94 1.18 -0.72 5.02 2.07 -1.96 -2.47 116.25 118.43 1krb h VAL 53 Ca -0.46 -0.42 -0.01 0.00 0.82 0.00 0.00 66.70 66.63 1krb h VAL 53 Cb 1.25 0.43 -0.04 0.00 -1.52 0.00 0.00 31.29 31.42 1krb h VAL 53 CO 0.60 0.19 0.42 0.00 0.02 0.00 0.00 177.57 178.79 1krb h ALA 54 N 1.16 1.38 0.08 1.67 0.00 -1.97 -1.42 119.26 120.15 1krb h ALA 54 Ca 0.20 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 1krb h ALA 54 Cb 0.01 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.51 1krb h ALA 54 CO -0.04 0.53 -0.04 0.77 0.00 0.00 0.00 179.25 180.47 1krb h SER 55 N 1.00 -0.09 -0.72 0.00 0.02 -1.86 -3.16 113.55 108.74 1krb h SER 55 Ca 0.26 -0.25 0.00 0.00 -0.84 0.00 0.00 61.79 60.96 1krb h SER 55 Cb -0.01 0.02 -0.04 0.00 0.14 0.00 0.00 62.40 62.51 1krb h SER 55 CO -0.05 0.21 0.45 -0.07 -1.14 0.00 0.00 176.83 176.23 1krb h LEU 56 N -0.39 0.85 -2.19 5.07 3.38 -1.24 -0.21 115.31 120.58 1krb h LEU 56 Ca -0.01 -0.04 0.05 0.00 0.09 0.00 0.00 57.88 57.97 1krb h LEU 56 Cb 0.34 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 1krb h LEU 56 CO 0.02 0.64 0.17 0.24 0.09 0.00 0.00 178.44 179.59 1krb h MET 57 N 0.99 0.00 0.00 1.13 2.86 -1.23 0.15 114.93 118.84 1krb h MET 57 Ca 0.26 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.86 1krb h MET 57 Cb -0.07 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.58 1krb h MET 57 CO -0.05 0.00 -0.51 1.49 1.06 0.00 0.00 176.91 178.90 1krb h GLU 58 N 0.00 0.00 -0.17 1.72 4.57 -1.21 -3.39 114.58 116.11 1krb h GLU 58 Ca 0.08 0.00 0.05 0.00 -1.18 0.00 0.00 59.36 58.31 1krb h GLU 58 Cb 0.41 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.00 1krb h GLU 58 CO -0.00 0.23 0.17 0.93 -1.18 0.00 0.00 179.01 179.16 1krb h GLU 59 N -1.00 0.00 0.00 1.92 5.08 -0.80 -1.48 114.58 118.30 1krb h GLU 59 Ca -0.06 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1krb h GLU 59 Cb 0.57 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.82 1krb h GLU 59 CO -0.04 0.00 0.00 0.78 -1.00 0.00 0.00 179.01 178.75 1krb h GLY 60 N 0.00 0.00 -1.11 -3.84 0.00 -0.89 -2.06 103.07 95.18 1krb h GLY 60 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.41 1krb h GLY 60 CO -0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.54 177.08 1krb n ARG 61 N -2.85 1.80 -0.59 4.80 1.74 -0.55 -3.99 116.66 117.02 1krb n ARG 61 Ca -0.01 -1.23 0.06 0.00 -0.77 0.00 0.00 57.85 55.90 1krb n ARG 61 Cb 0.17 -1.34 0.11 0.00 -1.02 0.00 0.00 32.46 30.38 1krb n ARG 61 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1krb n HIS 62 N 0.47 0.00 -0.02 -1.55 8.25 -0.77 -4.66 115.22 116.94 1krb n HIS 62 Ca 0.14 -0.85 -0.21 0.00 -0.26 0.00 0.00 57.72 56.55 1krb n HIS 62 Cb 0.32 -0.16 -0.13 0.00 1.12 0.00 0.00 29.99 31.14 1krb n HIS 62 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1krb h VAL 63 N 3.07 1.04 -4.09 1.59 2.07 -1.69 -3.47 116.25 114.76 1krb h VAL 63 Ca -0.04 -2.35 -0.43 0.00 0.82 0.00 0.00 66.70 64.70 1krb h VAL 63 Cb 1.25 2.65 -0.28 0.00 -1.52 0.00 0.00 31.29 33.40 1krb h VAL 63 CO 0.02 0.63 -0.79 -0.76 0.02 0.00 0.00 177.57 176.69 1krb s LEU 64 N -7.63 2.05 0.41 2.57 1.43 -1.26 -5.08 118.68 111.16 1krb s LEU 64 Ca -0.22 -0.25 0.08 0.00 -1.03 0.00 0.00 54.13 52.71 1krb s LEU 64 Cb 0.04 -0.57 -0.01 0.00 0.03 0.00 0.00 46.19 45.68 1krb s LEU 64 CO 0.72 0.11 0.46 0.42 0.23 0.00 0.00 176.35 178.29 1krb s THR 65 N -0.37 2.97 0.50 5.49 -4.23 -1.26 -4.26 115.64 114.48 1krb s THR 65 Ca 0.04 -1.18 0.17 0.00 -1.18 0.00 0.00 61.69 59.54 1krb s THR 65 Cb -0.05 -3.05 0.31 0.00 1.34 0.00 0.00 72.50 71.05 1krb s THR 65 CO -0.00 -0.03 2.08 -0.09 -0.54 0.00 0.00 174.62 176.05 1krb h ARG 66 N 0.88 0.09 -0.14 3.99 2.43 -1.89 -0.89 114.38 118.85 1krb h ARG 66 Ca -0.41 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 58.75 1krb h ARG 66 Cb 1.27 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.80 1krb h ARG 66 CO 0.52 0.06 0.00 -0.85 -1.51 0.00 0.00 179.97 178.19 1krb n GLU 67 N -4.48 1.44 0.00 0.20 0.00 -1.26 -3.42 120.64 113.11 1krb n GLU 67 Ca 0.02 -0.66 0.06 0.00 0.00 0.00 0.00 57.16 56.58 1krb n GLU 67 Cb 0.25 -1.28 0.00 0.00 0.00 0.00 0.00 31.44 30.42 1krb n GLU 67 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1krb n GLN 68 N -0.06 1.81 -4.44 3.44 6.02 -0.34 -4.98 117.38 118.83 1krb n GLN 68 Ca 0.12 -0.75 -0.22 0.00 -0.01 0.00 0.00 57.00 56.14 1krb n GLN 68 Cb 0.20 -1.17 -0.10 0.00 1.02 0.00 0.00 30.24 30.18 1krb n GLN 68 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1krb s VAL 69 N -1.55 2.12 0.90 5.09 -7.23 -1.22 -1.15 120.40 117.36 1krb s VAL 69 Ca 0.11 -2.29 -0.11 0.00 -1.81 0.00 0.00 61.98 57.89 1krb s VAL 69 Cb 0.10 -2.29 0.14 0.00 0.56 0.00 0.00 36.38 34.89 1krb s VAL 69 CO 0.30 -0.42 1.11 -0.04 -0.31 0.00 0.00 175.10 175.75 1krb s MET 70 N -3.59 1.14 0.33 4.82 -1.94 0.52 -4.77 119.30 115.80 1krb s MET 70 Ca 0.28 1.28 -0.29 0.00 -1.71 0.00 0.00 55.69 55.25 1krb s MET 70 Cb -0.02 -1.76 -0.11 0.00 2.01 0.00 0.00 34.83 34.96 1krb s MET 70 CO 0.12 -2.46 1.49 -2.00 -0.01 0.00 0.00 175.02 172.16 1krb s GLU 71 N -4.73 4.17 0.00 2.03 2.12 -1.26 -2.53 118.70 118.50 1krb s GLU 71 Ca 0.65 2.49 0.00 0.00 0.36 0.00 0.00 54.97 58.47 1krb s GLU 71 Cb -0.21 -3.02 0.00 0.00 0.26 0.00 0.00 34.13 31.16 1krb s GLU 71 CO 0.58 -0.50 0.00 0.41 -0.54 0.00 0.00 175.26 175.21 1krb n GLY 72 N 1.30 3.03 0.28 -1.50 0.00 -1.26 -4.90 105.19 102.15 1krb n GLY 72 Ca 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.05 1krb n GLY 72 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1krb h VAL 73 N 0.00 1.01 -0.59 1.61 2.07 -1.86 -2.46 116.25 116.04 1krb h VAL 73 Ca 0.00 -0.28 0.06 0.00 0.82 0.00 0.00 66.70 67.31 1krb h VAL 73 Cb 0.00 0.14 -0.03 0.00 -1.52 0.00 0.00 31.29 29.88 1krb h VAL 73 CO 0.00 0.15 0.39 -0.65 0.02 0.00 0.00 177.57 177.48 1krb h PRO 74 N 0.80 0.54 0.00 1.57 0.11 -1.91 -1.53 132.00 131.59 1krb h PRO 74 Ca 0.32 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 66.34 1krb h PRO 74 Cb 0.15 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 31.13 1krb h PRO 74 CO -0.17 0.36 -0.26 0.93 -0.21 0.00 0.00 178.00 178.66 1krb h GLU 75 N 0.56 0.00 0.00 1.05 3.07 -1.82 -3.05 114.58 114.39 1krb h GLU 75 Ca 0.25 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.11 1krb h GLU 75 Cb 0.29 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.20 1krb h GLU 75 CO -0.07 0.26 0.00 -1.33 -1.40 0.00 0.00 179.01 176.46 1krb n MET 76 N -3.19 0.18 -3.64 2.33 2.81 -0.59 -4.28 117.12 110.74 1krb n MET 76 Ca 0.03 0.04 -0.27 0.00 -1.81 0.00 0.00 57.70 55.69 1krb n MET 76 Cb 0.61 -1.50 -0.11 0.00 -0.71 0.00 0.00 33.22 31.51 1krb n MET 76 CO 0.00 0.00 0.00 -0.89 1.51 0.00 0.00 175.97 176.59 1krb n ILE 77 N -1.40 0.72 0.29 2.02 5.41 -1.14 -4.92 119.36 120.33 1krb n ILE 77 Ca 0.09 -4.42 0.18 0.00 1.00 0.00 0.00 62.75 59.60 1krb n ILE 77 Cb 0.26 -2.00 0.84 0.00 -0.71 0.00 0.00 39.64 38.03 1krb n ILE 77 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 176.55 178.10 1krb h PRO 78 N 5.21 0.00 -2.34 0.38 0.13 -1.77 -3.39 132.00 130.22 1krb h PRO 78 Ca 0.19 0.00 0.14 0.00 -0.87 0.00 0.00 66.00 65.46 1krb h PRO 78 Cb 0.80 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 31.81 1krb h PRO 78 CO 0.61 0.03 0.48 0.16 -0.23 0.00 0.00 178.00 179.05 1krb s ASP 79 N -5.61 -0.27 -0.02 1.44 1.47 -1.26 -0.29 116.67 112.12 1krb s ASP 79 Ca -0.01 -0.21 0.01 0.00 1.18 0.00 0.00 52.55 53.52 1krb s ASP 79 Cb 0.11 0.45 0.01 0.00 -0.34 0.00 0.00 42.92 43.15 1krb s ASP 79 CO 0.51 -0.78 -0.02 -0.63 0.68 0.00 0.00 175.17 174.94 1krb s ILE 80 N -3.23 0.25 -0.02 2.11 1.01 0.06 -4.94 121.20 116.45 1krb s ILE 80 Ca 0.09 -0.03 0.04 0.00 0.00 0.00 0.00 60.65 60.74 1krb s ILE 80 Cb -0.01 -0.29 -0.01 0.00 0.01 0.00 0.00 42.46 42.16 1krb s ILE 80 CO -0.03 0.13 -0.13 -1.10 0.00 0.00 0.00 174.94 173.80 1krb s GLN 81 N 0.55 1.14 -0.09 2.79 -0.21 -1.26 -0.75 119.66 121.84 1krb s GLN 81 Ca -0.06 -0.46 -0.29 0.00 0.02 0.00 0.00 55.36 54.57 1krb s GLN 81 Cb -0.09 -1.08 0.07 0.00 1.00 0.00 0.00 33.01 32.91 1krb s GLN 81 CO -0.01 0.25 0.66 0.54 -2.12 0.00 0.00 175.29 174.62 1krb s VAL 82 N -0.19 0.00 0.15 1.09 0.11 -0.99 -5.01 120.40 115.56 1krb s VAL 82 Ca 0.03 -0.03 0.09 0.00 -2.93 0.00 0.00 61.98 59.14 1krb s VAL 82 Cb -0.06 -0.97 -0.04 0.00 -1.53 0.00 0.00 36.38 33.77 1krb s VAL 82 CO -0.00 -0.01 -0.14 -1.61 -3.33 0.00 0.00 175.10 170.00 1krb s GLU 83 N -0.89 1.92 0.23 1.54 2.02 -1.26 -1.48 118.70 120.78 1krb s GLU 83 Ca -0.09 -1.22 -0.14 0.00 0.02 0.00 0.00 54.97 53.54 1krb s GLU 83 Cb -0.01 -2.14 0.00 0.00 0.10 0.00 0.00 34.13 32.09 1krb s GLU 83 CO 0.08 0.46 0.49 0.00 0.02 0.00 0.00 175.26 176.31 1krb s ALA 84 N -1.42 -0.44 -0.43 5.21 0.00 -1.19 -4.96 121.76 118.53 1krb s ALA 84 Ca 0.21 -0.70 -0.24 0.00 0.00 0.00 0.00 51.96 51.24 1krb s ALA 84 Cb -0.10 0.98 0.02 0.00 0.00 0.00 0.00 23.12 24.03 1krb s ALA 84 CO 0.13 -0.84 0.84 0.99 0.00 0.00 0.00 175.76 176.88 1krb s THR 85 N -3.97 4.60 0.74 0.00 2.01 -1.26 -2.45 115.64 115.31 1krb s THR 85 Ca 0.18 0.68 -0.04 0.00 0.31 0.00 0.00 61.69 62.82 1krb s THR 85 Cb -0.01 -4.34 0.12 0.00 0.01 0.00 0.00 72.50 68.29 1krb s THR 85 CO 0.06 -0.69 1.03 -0.36 -0.69 0.00 0.00 174.62 173.97 1krb s PHE 86 N 3.42 1.86 0.52 4.92 0.40 -0.12 -4.34 117.98 124.63 1krb s PHE 86 Ca 0.33 -0.07 0.38 0.00 -0.60 0.00 0.00 56.93 56.97 1krb s PHE 86 Cb -0.12 -3.19 2.00 0.00 0.51 0.00 0.00 43.02 42.23 1krb s PHE 86 CO 0.22 -1.76 2.24 -1.35 0.70 0.00 0.00 175.22 175.27 1krb h PRO 87 N -0.67 0.00 -0.86 0.24 0.11 -1.92 -2.46 132.00 126.44 1krb h PRO 87 Ca -0.39 0.00 -0.61 0.00 0.11 0.00 0.00 66.00 65.11 1krb h PRO 87 Cb 1.27 0.00 -0.37 0.00 0.11 0.00 0.00 31.00 32.01 1krb h PRO 87 CO 0.43 0.02 -0.07 -0.40 -0.21 0.00 0.00 178.00 177.78 1krb n ASP 88 N -3.28 6.17 0.00 -2.05 5.75 -1.26 -5.08 116.55 116.80 1krb n ASP 88 Ca -0.02 -3.77 0.00 0.00 -0.01 0.00 0.00 54.79 50.99 1krb n ASP 88 Cb 0.14 -0.62 0.00 0.00 -1.03 0.00 0.00 41.12 39.61 1krb n ASP 88 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1krb n GLY 89 N -0.80 -3.30 3.74 6.12 0.00 -0.93 -4.94 105.19 105.08 1krb n GLY 89 Ca 0.52 -1.83 -0.41 0.00 0.00 0.00 0.00 46.02 44.31 1krb n GLY 89 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1krb s SER 90 N -1.08 6.87 0.04 1.61 0.01 -1.26 -0.95 113.70 118.95 1krb s SER 90 Ca 0.00 2.43 0.00 0.00 1.31 0.00 0.00 55.95 59.70 1krb s SER 90 Cb 0.00 -2.61 -0.03 0.00 0.21 0.00 0.00 66.02 63.59 1krb s SER 90 CO 0.00 -0.54 -0.04 -0.54 0.41 0.00 0.00 173.24 172.53 1krb s LYS 91 N -0.21 0.49 -0.22 12.44 -0.14 -1.03 -4.93 119.74 126.15 1krb s LYS 91 Ca 0.56 -0.90 -0.12 0.00 -1.36 0.00 0.00 55.97 54.16 1krb s LYS 91 Cb -0.37 0.04 -0.05 0.00 -1.68 0.00 0.00 37.83 35.77 1krb s LYS 91 CO 0.39 -0.05 0.22 -1.17 -0.76 0.00 0.00 175.35 173.98 1krb s LEU 92 N -2.09 4.14 -0.21 3.17 2.96 -1.26 -3.15 118.68 122.24 1krb s LEU 92 Ca -0.05 0.25 -0.06 0.00 -0.22 0.00 0.00 54.13 54.05 1krb s LEU 92 Cb -0.03 -2.22 -0.03 0.00 0.50 0.00 0.00 46.19 44.42 1krb s LEU 92 CO -0.04 0.05 0.02 -0.69 -1.32 0.00 0.00 176.35 174.36 1krb s VAL 93 N 1.01 4.05 -0.16 1.68 1.01 -0.55 -5.00 120.40 122.44 1krb s VAL 93 Ca 0.11 -0.27 -0.00 0.00 0.00 0.00 0.00 61.98 61.81 1krb s VAL 93 Cb -0.13 -2.85 -0.00 0.00 0.00 0.00 0.00 36.38 33.39 1krb s VAL 93 CO 0.05 0.41 -0.14 -0.89 0.00 0.00 0.00 175.10 174.52 1krb s THR 94 N 1.14 2.78 -0.23 3.92 2.01 -1.26 -2.35 115.64 121.64 1krb s THR 94 Ca 0.03 -0.73 -0.01 0.00 0.31 0.00 0.00 61.69 61.29 1krb s THR 94 Cb -0.14 -2.18 0.02 0.00 0.01 0.00 0.00 72.50 70.21 1krb s THR 94 CO 0.02 0.51 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.68 1krb s VAL 95 N 0.82 2.74 0.03 3.82 1.01 0.07 -4.71 120.40 124.19 1krb s VAL 95 Ca -0.05 -1.00 -0.19 0.00 0.00 0.00 0.00 61.98 60.74 1krb s VAL 95 Cb -0.15 -2.36 -0.06 0.00 0.00 0.00 0.00 36.38 33.81 1krb s VAL 95 CO 0.00 0.26 0.57 -1.00 0.00 0.00 0.00 175.10 174.93 1krb s HIS 96 N 1.32 3.74 -1.11 5.22 3.76 -1.26 -0.76 115.29 126.20 1krb s HIS 96 Ca 0.01 1.21 -0.24 0.00 -0.15 0.00 0.00 55.06 55.90 1krb s HIS 96 Cb -0.16 -2.53 0.02 0.00 1.11 0.00 0.00 32.58 31.02 1krb s HIS 96 CO -0.06 0.48 0.72 0.09 -0.85 0.00 0.00 174.74 175.12 1krb n ASN 97 N 2.19 -4.86 0.04 1.40 3.02 0.60 -4.85 115.26 112.81 1krb n ASN 97 Ca -0.09 -1.10 0.07 0.00 -0.03 0.00 0.00 54.58 53.43 1krb n ASN 97 Cb 0.51 -2.48 0.50 0.00 -0.61 0.00 0.00 39.78 37.69 1krb n ASN 97 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 1krb h PRO 98 N -1.92 0.38 -4.93 3.52 0.13 -1.76 -3.40 132.00 124.01 1krb h PRO 98 Ca -0.66 -0.02 -0.65 0.00 -0.87 0.00 0.00 66.00 63.80 1krb h PRO 98 Cb 1.37 -0.08 -0.21 0.00 0.13 0.00 0.00 31.00 32.20 1krb h PRO 98 CO 0.47 0.25 -0.60 0.42 -0.23 0.00 0.00 178.00 178.31 1krb s ILE 99 N -5.37 4.51 0.00 -3.56 1.01 -1.26 -4.30 121.20 112.23 1krb s ILE 99 Ca -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 60.65 60.46 1krb s ILE 99 Cb 0.18 -3.13 0.00 0.00 0.01 0.00 0.00 42.46 39.52 1krb s ILE 99 CO 0.72 0.31 0.47 -0.38 0.00 0.00 0.00 174.94 176.06