#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu s SER 2 N 0.00 6.94 -0.01 6.43 0.01 -1.26 -4.95 113.70 120.86 2kpu s SER 2 Ca 0.00 2.29 -0.22 0.00 1.31 0.00 0.00 55.95 59.34 2kpu s SER 2 Cb 0.00 -2.60 -0.22 0.00 0.21 0.00 0.00 66.02 63.41 2kpu s SER 2 CO 0.00 -0.52 1.11 1.56 0.41 0.00 0.00 173.24 175.80 2kpu h GLN 3 N 5.92 0.31 0.00 12.44 1.08 -2.02 -3.11 115.11 129.74 2kpu h GLN 3 Ca -0.44 -0.30 0.00 0.00 -1.45 0.00 0.00 58.65 56.46 2kpu h GLN 3 Cb 1.21 0.08 0.00 0.00 -0.05 0.00 0.00 27.48 28.72 2kpu h GLN 3 CO 0.80 0.98 0.00 0.25 -0.95 0.00 0.00 178.83 179.91 2kpu n THR 4 N -4.38 0.02 0.32 -0.54 -2.24 -1.26 -2.02 114.28 104.18 2kpu n THR 4 Ca -0.09 0.00 0.12 0.00 -2.27 0.00 0.00 64.05 61.81 2kpu n THR 4 Cb 0.56 -0.61 0.14 0.00 -2.10 0.00 0.00 70.33 68.32 2kpu n THR 4 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 2kpu h LEU 5 N 0.00 0.00 -0.24 3.22 5.85 -1.92 -3.21 115.31 119.02 2kpu h LEU 5 Ca 0.00 -0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.66 2kpu h LEU 5 Cb 0.02 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.05 2kpu h LEU 5 CO 0.00 0.03 0.00 -0.67 -0.34 0.00 0.00 178.44 177.46 2kpu n ASP 6 N -2.59 0.80 -4.56 1.25 2.03 -0.86 -4.62 116.55 108.01 2kpu n ASP 6 Ca 0.03 0.61 -0.34 0.00 0.52 0.00 0.00 54.79 55.61 2kpu n ASP 6 Cb 0.50 -0.81 -0.11 0.00 -0.72 0.00 0.00 41.12 39.97 2kpu n ASP 6 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 2kpu s ARG 7 N -3.18 3.46 -0.30 -0.67 0.52 -1.21 -4.86 118.95 112.70 2kpu s ARG 7 Ca 0.08 -0.49 -0.11 0.00 -0.52 0.00 0.00 55.73 54.69 2kpu s ARG 7 Cb 0.11 -2.88 0.02 0.00 0.52 0.00 0.00 34.95 32.72 2kpu s ARG 7 CO 0.54 0.39 0.28 -0.25 0.02 0.00 0.00 175.30 176.28 2kpu n ASP 8 N 3.10 -7.27 -4.80 0.23 8.00 -1.25 -4.92 116.55 109.64 2kpu n ASP 8 Ca -0.18 0.69 -0.35 0.00 0.71 0.00 0.00 54.79 55.67 2kpu n ASP 8 Cb 0.53 -3.93 -0.06 0.00 -0.02 0.00 0.00 41.12 37.65 2kpu n ASP 8 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 2kpu s PRO 9 N -1.92 4.23 -0.46 -0.24 0.04 -1.15 -4.63 135.00 130.88 2kpu s PRO 9 Ca 0.14 1.29 -0.21 0.00 0.04 0.00 0.00 61.00 62.25 2kpu s PRO 9 Cb -0.03 -2.38 0.03 0.00 0.04 0.00 0.00 34.50 32.16 2kpu s PRO 9 CO 0.63 -0.05 0.70 0.99 0.04 0.00 0.00 177.00 179.32 2kpu s THR 10 N -1.91 4.75 0.15 1.26 2.01 -1.26 -1.44 115.64 119.20 2kpu s THR 10 Ca 0.59 0.14 -0.26 0.00 0.31 0.00 0.00 61.69 62.47 2kpu s THR 10 Cb -0.15 -4.28 -0.07 0.00 0.01 0.00 0.00 72.50 68.01 2kpu s THR 10 CO 0.20 -0.70 0.82 -0.76 -0.69 0.00 0.00 174.62 173.49 2kpu s LEU 11 N 3.02 4.57 -0.42 4.42 1.43 0.78 -4.82 118.68 127.67 2kpu s LEU 11 Ca 0.24 1.68 -0.06 0.00 -1.03 0.00 0.00 54.13 54.96 2kpu s LEU 11 Cb -0.14 -3.37 0.10 0.00 0.03 0.00 0.00 46.19 42.81 2kpu s LEU 11 CO 0.19 0.14 0.24 -0.89 0.23 0.00 0.00 176.35 176.26 2kpu s THR 12 N -0.85 3.75 0.16 5.49 2.01 -1.26 -0.66 115.64 124.27 2kpu s THR 12 Ca 0.38 -1.76 0.03 0.00 0.31 0.00 0.00 61.69 60.65 2kpu s THR 12 Cb -0.23 -3.43 -0.04 0.00 0.01 0.00 0.00 72.50 68.81 2kpu s THR 12 CO 0.27 -0.62 0.24 -0.76 -0.69 0.00 0.00 174.62 173.06 2kpu s LEU 13 N 1.28 4.17 0.15 4.42 1.43 0.04 -4.84 118.68 125.33 2kpu s LEU 13 Ca 0.05 0.07 -0.17 0.00 -1.03 0.00 0.00 54.13 53.05 2kpu s LEU 13 Cb -0.23 -2.75 -0.07 0.00 0.03 0.00 0.00 46.19 43.16 2kpu s LEU 13 CO -0.01 0.05 0.61 -0.44 0.23 0.00 0.00 176.35 176.79 2kpu s SER 14 N -3.25 6.97 -0.18 2.29 0.01 -1.26 0.38 113.70 118.65 2kpu s SER 14 Ca 0.33 1.24 -0.15 0.00 1.31 0.00 0.00 55.95 58.68 2kpu s SER 14 Cb -0.11 -2.35 -0.04 0.00 0.21 0.00 0.00 66.02 63.73 2kpu s SER 14 CO 0.27 0.13 0.36 -0.22 0.41 0.00 0.00 173.24 174.19 2kpu s LEU 15 N -1.73 4.19 0.24 2.44 2.96 -0.58 -1.75 118.68 124.44 2kpu s LEU 15 Ca 0.37 0.52 0.09 0.00 -0.22 0.00 0.00 54.13 54.89 2kpu s LEU 15 Cb -0.17 -2.47 -0.05 0.00 0.50 0.00 0.00 46.19 44.00 2kpu s LEU 15 CO 0.20 -0.01 -0.15 0.27 -1.32 0.00 0.00 176.35 175.33 2kpu s ILE 16 N 1.00 2.00 -0.34 6.68 -4.36 0.30 -4.65 121.20 121.82 2kpu s ILE 16 Ca 0.18 -2.27 -0.22 0.00 -0.26 0.00 0.00 60.65 58.08 2kpu s ILE 16 Cb -0.14 -2.19 0.00 0.00 1.25 0.00 0.00 42.46 41.38 2kpu s ILE 16 CO 0.07 -0.49 0.73 0.00 0.24 0.00 0.00 174.94 175.49 2kpu s ALA 17 N -2.81 3.48 -0.03 2.27 0.00 -1.26 -1.27 121.76 122.14 2kpu s ALA 17 Ca 0.26 -0.63 0.04 0.00 0.00 0.00 0.00 51.96 51.64 2kpu s ALA 17 Cb -0.02 -3.26 -0.03 0.00 0.00 0.00 0.00 23.12 19.81 2kpu s ALA 17 CO 0.10 -1.31 -0.14 0.21 0.00 0.00 0.00 175.76 174.62 2kpu s LYS 18 N 2.90 2.43 -1.82 0.00 2.47 -0.91 -4.54 119.74 120.27 2kpu s LYS 18 Ca 0.29 -0.74 0.00 0.00 -1.56 0.00 0.00 55.97 53.96 2kpu s LYS 18 Cb -0.14 -2.35 0.00 0.00 -1.46 0.00 0.00 37.83 33.88 2kpu s LYS 18 CO 0.14 0.61 0.00 0.09 0.16 0.00 0.00 175.35 176.35 2kpu n ASN 19 N 2.13 -5.11 -4.64 1.43 3.02 -1.26 -1.81 115.26 109.02 2kpu n ASN 19 Ca -0.17 0.39 -0.42 0.00 -0.03 0.00 0.00 54.58 54.35 2kpu n ASN 19 Cb 0.52 -4.15 -0.03 0.00 -0.61 0.00 0.00 39.78 35.50 2kpu n ASN 19 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 2kpu s THR 20 N -2.67 4.73 0.57 3.41 2.01 -1.26 -4.00 115.64 118.43 2kpu s THR 20 Ca 0.00 1.64 -0.16 0.00 0.31 0.00 0.00 61.69 63.48 2kpu s THR 20 Cb 0.00 -4.23 -0.05 0.00 0.01 0.00 0.00 72.50 68.23 2kpu s THR 20 CO 0.00 -0.21 1.03 -2.84 -0.69 0.00 0.00 174.62 171.91 2kpu s PRO 21 N 3.10 3.53 0.00 4.92 0.02 -1.26 -4.95 135.00 140.36 2kpu s PRO 21 Ca 0.39 1.12 0.22 0.00 0.02 0.00 0.00 61.00 62.75 2kpu s PRO 21 Cb -0.14 -2.07 1.24 0.00 0.02 0.00 0.00 34.50 33.55 2kpu s PRO 21 CO 0.09 -0.63 1.69 0.00 -0.33 0.00 0.00 177.00 177.82 2kpu n ALA 22 N -1.88 2.25 0.07 -1.55 0.00 -1.26 -2.63 120.51 115.51 2kpu n ALA 22 Ca 0.08 -0.13 -0.05 0.00 0.00 0.00 0.00 53.44 53.34 2kpu n ALA 22 Cb 0.53 -1.35 -0.10 0.00 0.00 0.00 0.00 19.45 18.53 2kpu n ALA 22 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 2kpu h ASN 23 N 0.00 0.00 -3.33 0.00 2.35 -1.95 -3.42 115.58 109.22 2kpu h ASN 23 Ca 0.00 0.00 -0.63 0.00 -0.55 0.00 0.00 56.30 55.12 2kpu h ASN 23 Cb 0.07 0.00 -0.20 0.00 0.05 0.00 0.00 38.32 38.24 2kpu h ASN 23 CO 0.00 0.91 -0.63 -0.94 -1.65 0.00 0.00 177.43 175.12 2kpu s SER 24 N -6.61 5.08 -0.13 5.81 1.04 -1.08 -2.53 113.70 115.29 2kpu s SER 24 Ca 0.01 -0.08 0.02 0.00 0.48 0.00 0.00 55.95 56.39 2kpu s SER 24 Cb 0.09 -1.85 0.00 0.00 0.10 0.00 0.00 66.02 64.37 2kpu s SER 24 CO 0.81 0.15 -0.21 -0.32 0.98 0.00 0.00 173.24 174.64 2kpu s MET 25 N 0.51 3.08 -0.35 4.02 1.75 -0.13 -4.79 119.30 123.39 2kpu s MET 25 Ca -0.01 -0.84 -0.25 0.00 -1.25 0.00 0.00 55.69 53.35 2kpu s MET 25 Cb -0.14 -2.44 0.01 0.00 2.84 0.00 0.00 34.83 35.11 2kpu s MET 25 CO 0.02 0.06 0.88 0.42 -0.65 0.00 0.00 175.02 175.75 2kpu s ILE 26 N 0.65 4.65 -1.21 10.11 1.01 -1.26 0.21 121.20 135.36 2kpu s ILE 26 Ca -0.10 1.19 0.29 0.00 0.00 0.00 0.00 60.65 62.02 2kpu s ILE 26 Cb -0.16 -4.28 0.36 0.00 0.01 0.00 0.00 42.46 38.39 2kpu s ILE 26 CO 0.02 -0.45 1.96 0.23 0.00 0.00 0.00 174.94 176.70 2kpu n MET 27 N 6.60 0.21 -3.53 2.79 2.81 0.77 -4.69 117.12 122.07 2kpu n MET 27 Ca 0.06 -0.01 -0.39 0.00 -1.81 0.00 0.00 57.70 55.55 2kpu n MET 27 Cb 0.48 -1.50 -0.10 0.00 -0.71 0.00 0.00 33.22 31.38 2kpu n MET 27 CO 0.00 0.00 0.00 0.99 1.51 0.00 0.00 175.97 178.47 2kpu s THR 28 N -2.80 5.27 0.20 2.03 2.01 -1.26 -4.97 115.64 116.13 2kpu s THR 28 Ca 0.21 0.11 -0.31 0.00 0.31 0.00 0.00 61.69 62.01 2kpu s THR 28 Cb 0.20 -3.62 -0.10 0.00 0.01 0.00 0.00 72.50 68.99 2kpu s THR 28 CO 0.51 0.14 1.44 -0.54 -0.69 0.00 0.00 174.62 175.48 2kpu s LYS 29 N 1.81 4.28 -0.12 4.92 3.01 -1.26 -4.94 119.74 127.44 2kpu s LYS 29 Ca 0.08 2.24 -0.30 0.00 -1.01 0.00 0.00 55.97 56.99 2kpu s LYS 29 Cb -0.16 -3.15 -0.02 0.00 -1.01 0.00 0.00 37.83 33.48 2kpu s LYS 29 CO 0.11 -0.44 1.23 -0.51 0.51 0.00 0.00 175.35 176.24 2kpu s LEU 30 N 0.27 4.22 0.00 3.17 1.43 -1.26 -5.02 118.68 121.49 2kpu s LEU 30 Ca 0.62 1.74 0.00 0.00 -1.03 0.00 0.00 54.13 55.46 2kpu s LEU 30 Cb -0.41 -3.55 0.00 0.00 0.03 0.00 0.00 46.19 42.27 2kpu s LEU 30 CO 0.37 -0.68 0.00 -0.81 0.23 0.00 0.00 176.35 175.46 2kpu n PRO 31 N 6.00 2.30 -4.30 1.29 -0.04 -1.26 -4.79 135.00 134.19 2kpu n PRO 31 Ca 0.13 0.00 -0.23 0.00 -0.04 0.00 0.00 63.50 63.35 2kpu n PRO 31 Cb 0.45 0.00 -0.07 0.00 -0.04 0.00 0.00 33.50 33.84 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2kpu s SER 32 N -1.00 4.45 -0.06 3.54 1.04 -1.26 -1.53 113.70 118.88 2kpu s SER 32 Ca 0.00 -0.71 0.02 0.00 0.48 0.00 0.00 55.95 55.75 2kpu s SER 32 Cb 0.00 -0.77 -0.03 0.00 0.10 0.00 0.00 66.02 65.32 2kpu s SER 32 CO 0.00 -0.03 -0.12 0.54 0.98 0.00 0.00 173.24 174.61 2kpu s VAL 33 N -2.36 3.27 -0.33 5.02 0.11 0.16 -4.77 120.40 121.50 2kpu s VAL 33 Ca 0.32 -0.64 -0.05 0.00 -2.93 0.00 0.00 61.98 58.68 2kpu s VAL 33 Cb -0.06 -2.31 0.05 0.00 -1.53 0.00 0.00 36.38 32.53 2kpu s VAL 33 CO 0.20 0.59 0.08 -0.13 -3.33 0.00 0.00 175.10 172.50 2kpu s ARG 34 N -0.69 2.54 -0.27 1.54 0.52 -0.25 -0.78 118.95 121.56 2kpu s ARG 34 Ca 0.10 -1.23 0.00 0.00 -0.52 0.00 0.00 55.73 54.09 2kpu s ARG 34 Cb -0.11 -3.38 0.05 0.00 0.52 0.00 0.00 34.95 32.03 2kpu s ARG 34 CO 0.01 -0.67 -0.07 0.14 0.02 0.00 0.00 175.30 174.73 2kpu s VAL 35 N 1.35 2.58 -0.03 3.52 -7.23 0.16 -3.19 120.40 117.56 2kpu s VAL 35 Ca -0.02 -1.38 -0.30 0.00 -1.81 0.00 0.00 61.98 58.46 2kpu s VAL 35 Cb -0.20 -2.44 -0.04 0.00 0.56 0.00 0.00 36.38 34.27 2kpu s VAL 35 CO 0.01 0.03 1.22 -0.75 -0.31 0.00 0.00 175.10 175.30 2kpu s LYS 36 N 1.21 4.36 -0.03 4.82 2.20 -1.26 -0.15 119.74 130.89 2kpu s LYS 36 Ca -0.05 1.72 0.06 0.00 -0.36 0.00 0.00 55.97 57.33 2kpu s LYS 36 Cb -0.19 -3.53 -0.01 0.00 -1.51 0.00 0.00 37.83 32.59 2kpu s LYS 36 CO -0.04 -0.43 -0.20 0.95 -0.36 0.00 0.00 175.35 175.27 2kpu s THR 37 N 2.06 1.57 -0.08 3.43 -4.23 -0.52 0.16 115.64 118.02 2kpu s THR 37 Ca 0.57 -0.83 -0.14 0.00 -1.18 0.00 0.00 61.69 60.11 2kpu s THR 37 Cb -0.26 -1.32 -0.05 0.00 1.34 0.00 0.00 72.50 72.21 2kpu s THR 37 CO 0.24 0.45 0.36 -1.61 -0.54 0.00 0.00 174.62 173.51 2kpu s GLU 38 N -0.28 4.03 0.00 3.99 2.02 0.94 -2.93 118.70 126.48 2kpu s GLU 38 Ca 0.03 0.27 0.00 0.00 0.02 0.00 0.00 54.97 55.29 2kpu s GLU 38 Cb -0.09 -3.31 0.00 0.00 0.10 0.00 0.00 34.13 30.82 2kpu s GLU 38 CO 0.01 0.48 0.00 0.41 0.02 0.00 0.00 175.26 176.18 2kpu n GLY 39 N 2.53 0.00 3.03 -1.39 0.00 -1.26 -2.24 105.19 105.86 2kpu n GLY 39 Ca -0.13 -2.27 -0.19 0.00 0.00 0.00 0.00 46.02 43.43 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N 0.00 0.83 -0.50 1.61 2.02 -1.26 -3.97 117.35 116.08 2kpu s TYR 40 Ca 0.00 -0.16 0.06 0.00 -0.37 0.00 0.00 57.07 56.60 2kpu s TYR 40 Cb 0.00 -0.53 0.19 0.00 -0.40 0.00 0.00 41.96 41.22 2kpu s TYR 40 CO 0.00 -0.01 0.75 0.54 -1.57 0.00 0.00 175.55 175.25 2kpu s ASN 41 N -0.25 -1.39 0.37 2.29 6.03 -1.26 -4.98 114.94 115.75 2kpu s ASN 41 Ca 0.03 -1.62 0.20 0.00 -1.03 0.00 0.00 52.86 50.44 2kpu s ASN 41 Cb -0.04 1.82 0.50 0.00 -3.03 0.00 0.00 41.25 40.50 2kpu s ASN 41 CO -0.00 -0.05 1.65 -0.65 -2.03 0.00 0.00 177.10 176.01 2kpu h PRO 42 N 5.05 0.00 0.00 3.55 0.11 -2.04 -3.16 132.00 135.51 2kpu h PRO 42 Ca 0.06 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.17 2kpu h PRO 42 Cb 1.12 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.23 2kpu h PRO 42 CO 0.01 0.34 -0.28 -1.13 -0.21 0.00 0.00 178.00 176.72 2kpu n SER 43 N -3.32 0.55 -4.41 -2.05 3.41 -1.26 -4.65 113.62 101.90 2kpu n SER 43 Ca 0.01 0.28 -0.41 0.00 -0.26 0.00 0.00 58.87 58.49 2kpu n SER 43 Cb 0.57 -0.25 -0.11 0.00 -0.26 0.00 0.00 64.21 64.16 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kpu s ILE 44 N -3.08 4.77 0.18 -1.33 1.01 -1.20 -5.08 121.20 116.47 2kpu s ILE 44 Ca 0.10 -0.73 -0.04 0.00 0.00 0.00 0.00 60.65 59.98 2kpu s ILE 44 Cb 0.15 -3.62 -0.05 0.00 0.01 0.00 0.00 42.46 38.95 2kpu s ILE 44 CO 0.64 -0.20 0.40 0.20 0.00 0.00 0.00 174.94 175.98 2kpu s ASN 45 N 1.60 6.46 0.20 3.58 0.01 -1.26 -4.96 114.94 120.56 2kpu s ASN 45 Ca 0.03 0.55 0.21 0.00 -0.71 0.00 0.00 52.86 52.95 2kpu s ASN 45 Cb -0.19 -2.08 0.89 0.00 0.41 0.00 0.00 41.25 40.28 2kpu s ASN 45 CO 0.08 -0.00 1.64 1.33 -1.51 0.00 0.00 177.10 178.63 2kpu n VAL 46 N -0.23 0.90 1.03 1.60 0.24 -1.26 -1.08 118.33 119.52 2kpu n VAL 46 Ca -0.03 0.26 0.13 0.00 -2.04 0.00 0.00 64.34 62.66 2kpu n VAL 46 Cb 0.52 -1.15 0.43 0.00 -1.47 0.00 0.00 33.84 32.17 2kpu n VAL 46 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 2kpu n ASN 47 N -2.05 0.30 -0.05 -1.34 5.03 -1.26 -3.63 115.26 112.25 2kpu n ASN 47 Ca 0.02 0.04 -0.02 0.00 0.87 0.00 0.00 54.58 55.49 2kpu n ASN 47 Cb 0.20 -0.08 -0.12 0.00 -1.02 0.00 0.00 39.78 38.76 2kpu n ASN 47 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 2kpu n GLU 48 N -1.46 1.16 -3.17 3.52 1.02 -0.24 -4.92 120.64 116.55 2kpu n GLU 48 Ca 0.07 -0.06 -0.39 0.00 -0.02 0.00 0.00 57.16 56.76 2kpu n GLU 48 Cb 0.33 -1.38 -0.05 0.00 -0.02 0.00 0.00 31.44 30.32 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2kpu s LEU 49 N -4.74 4.36 0.15 -4.62 1.43 -0.69 -5.02 118.68 109.55 2kpu s LEU 49 Ca -0.07 1.10 0.08 0.00 -1.03 0.00 0.00 54.13 54.22 2kpu s LEU 49 Cb 0.07 -2.93 -0.04 0.00 0.03 0.00 0.00 46.19 43.31 2kpu s LEU 49 CO 0.63 0.01 -0.19 -0.36 0.23 0.00 0.00 176.35 176.68 2kpu s PHE 50 N 0.30 1.80 -0.06 0.29 0.08 -1.26 -4.42 117.98 114.71 2kpu s PHE 50 Ca 0.32 -0.46 0.06 0.00 0.12 0.00 0.00 56.93 56.97 2kpu s PHE 50 Cb -0.17 -0.92 -0.01 0.00 -0.57 0.00 0.00 43.02 41.35 2kpu s PHE 50 CO 0.16 0.30 -0.24 0.00 -0.10 0.00 0.00 175.22 175.34 2kpu s ALA 51 N -1.86 2.08 0.19 5.36 0.00 -0.72 -2.55 121.76 124.26 2kpu s ALA 51 Ca 0.13 -0.99 0.06 0.00 0.00 0.00 0.00 51.96 51.16 2kpu s ALA 51 Cb -0.07 -0.66 -0.05 0.00 0.00 0.00 0.00 23.12 22.35 2kpu s ALA 51 CO 0.06 0.39 -0.10 1.52 0.00 0.00 0.00 175.76 177.63 2kpu s TYR 52 N -0.10 1.53 -0.23 0.00 1.13 0.89 -0.54 117.35 120.01 2kpu s TYR 52 Ca -0.05 -0.70 -0.04 0.00 -1.41 0.00 0.00 57.07 54.88 2kpu s TYR 52 Cb -0.14 -0.77 0.00 0.00 -1.10 0.00 0.00 41.96 39.96 2kpu s TYR 52 CO 0.04 0.19 -0.03 0.14 -2.51 0.00 0.00 175.55 173.38 2kpu s VAL 53 N -3.18 3.32 -0.58 -3.49 -7.23 -0.40 0.42 120.40 109.26 2kpu s VAL 53 Ca 0.21 -0.63 -0.28 0.00 -1.81 0.00 0.00 61.98 59.47 2kpu s VAL 53 Cb 0.02 -2.57 0.02 0.00 0.56 0.00 0.00 36.38 34.41 2kpu s VAL 53 CO 0.05 0.34 1.32 -0.62 -0.31 0.00 0.00 175.10 175.87 2kpu s ASP 54 N 1.45 6.26 -0.50 4.85 2.15 -1.25 -2.15 116.67 127.48 2kpu s ASP 54 Ca 0.04 0.16 0.03 0.00 0.43 0.00 0.00 52.55 53.20 2kpu s ASP 54 Cb -0.15 -2.55 0.52 0.00 -0.30 0.00 0.00 42.92 40.44 2kpu s ASP 54 CO -0.03 -1.63 1.80 0.18 -0.17 0.00 0.00 175.17 175.32 2kpu n LEU 55 N 9.12 6.50 -0.29 -1.34 4.77 -0.75 -4.51 117.00 130.51 2kpu n LEU 55 Ca 0.10 -4.08 -0.01 0.00 -0.03 0.00 0.00 56.01 51.99 2kpu n LEU 55 Cb 0.49 -0.80 0.18 0.00 -2.33 0.00 0.00 43.42 40.96 2kpu n LEU 55 CO 0.71 1.41 1.25 0.28 -1.33 0.00 0.00 177.39 179.71 2kpu h SER 56 N 1.58 1.00 -2.04 -1.43 0.02 -1.79 -2.17 113.55 108.71 2kpu h SER 56 Ca 0.52 -0.04 -0.76 0.00 -0.84 0.00 0.00 61.79 60.68 2kpu h SER 56 Cb 1.63 -0.25 -0.29 0.00 0.14 0.00 0.00 62.40 63.63 2kpu h SER 56 CO 1.16 0.74 0.83 0.61 -1.14 0.00 0.00 176.83 179.03 2kpu n GLY 57 N -1.36 5.75 3.59 -3.77 0.00 -1.26 -4.99 105.19 103.14 2kpu n GLY 57 Ca 0.10 -2.55 -0.42 0.00 0.00 0.00 0.00 46.02 43.15 2kpu n GLY 57 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kpu s SER 58 N -1.47 6.10 -0.21 1.61 0.15 -0.82 -4.99 113.70 114.08 2kpu s SER 58 Ca 0.48 0.62 -0.07 0.00 0.70 0.00 0.00 55.95 57.67 2kpu s SER 58 Cb 0.36 -2.54 -0.04 0.00 -1.71 0.00 0.00 66.02 62.09 2kpu s SER 58 CO -0.30 -1.67 0.06 -1.61 1.20 0.00 0.00 173.24 170.92 2kpu s GLU 59 N 5.45 3.85 0.37 5.44 2.02 -1.26 -4.97 118.70 129.60 2kpu s GLU 59 Ca 0.60 -0.40 -0.27 0.00 0.02 0.00 0.00 54.97 54.93 2kpu s GLU 59 Cb -0.13 -3.25 -0.11 0.00 0.10 0.00 0.00 34.13 30.73 2kpu s GLU 59 CO 0.29 0.10 1.23 -2.30 0.02 0.00 0.00 175.26 174.60 2kpu n PRO 60 N 4.07 1.92 0.00 0.39 -0.02 -1.26 -4.78 135.00 135.32 2kpu n PRO 60 Ca -0.16 0.68 0.00 0.00 -2.02 0.00 0.00 63.50 62.00 2kpu n PRO 60 Cb 0.52 -2.28 0.00 0.00 -0.02 0.00 0.00 33.50 31.72 2kpu n PRO 60 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2kpu n GLY 61 N 0.86 1.40 3.59 -1.23 0.00 0.13 -4.95 105.19 104.99 2kpu n GLY 61 Ca 0.06 -2.19 -0.43 0.00 0.00 0.00 0.00 46.02 43.47 2kpu n GLY 61 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2kpu s GLU 62 N -1.47 3.59 0.10 1.61 2.12 -1.26 -1.37 118.70 122.02 2kpu s GLU 62 Ca 0.00 0.35 0.03 0.00 0.36 0.00 0.00 54.97 55.71 2kpu s GLU 62 Cb 0.00 -3.97 -0.04 0.00 0.26 0.00 0.00 34.13 30.38 2kpu s GLU 62 CO 0.00 -1.54 -0.09 -1.01 -0.54 0.00 0.00 175.26 172.08 2kpu s HIS 63 N 4.68 0.99 -0.20 5.30 3.76 -0.12 -4.95 115.29 124.76 2kpu s HIS 63 Ca 0.44 -0.73 -0.15 0.00 -0.15 0.00 0.00 55.06 54.48 2kpu s HIS 63 Cb -0.08 -0.55 -0.04 0.00 1.11 0.00 0.00 32.58 33.02 2kpu s HIS 63 CO 0.28 -0.04 0.34 -0.51 -0.85 0.00 0.00 174.74 173.95 2kpu s ASP 64 N -2.63 6.37 0.28 1.40 1.01 -1.26 -0.13 116.67 121.72 2kpu s ASP 64 Ca 0.07 0.43 0.10 0.00 0.71 0.00 0.00 52.55 53.87 2kpu s ASP 64 Cb -0.00 -2.20 -0.05 0.00 1.01 0.00 0.00 42.92 41.67 2kpu s ASP 64 CO -0.01 -0.03 -0.15 -0.31 0.21 0.00 0.00 175.17 174.88 2kpu s TYR 65 N 1.15 2.18 -0.03 4.23 2.02 0.12 -4.92 117.35 122.10 2kpu s TYR 65 Ca 0.16 -0.45 -0.14 0.00 -0.37 0.00 0.00 57.07 56.27 2kpu s TYR 65 Cb -0.14 -1.06 -0.05 0.00 -0.40 0.00 0.00 41.96 40.30 2kpu s TYR 65 CO 0.07 0.58 0.39 -2.00 -1.57 0.00 0.00 175.55 173.02 2kpu s GLU 66 N -3.58 3.96 -0.23 -0.62 2.12 -1.26 -1.23 118.70 117.86 2kpu s GLU 66 Ca 0.29 0.35 -0.22 0.00 0.36 0.00 0.00 54.97 55.76 2kpu s GLU 66 Cb -0.02 -3.26 -0.02 0.00 0.26 0.00 0.00 34.13 31.10 2kpu s GLU 66 CO 0.14 0.61 0.68 0.08 -0.54 0.00 0.00 175.26 176.22 2kpu s VAL 67 N -0.77 4.96 -0.20 3.70 1.01 0.12 -3.78 120.40 125.45 2kpu s VAL 67 Ca 0.23 1.26 -0.07 0.00 0.00 0.00 0.00 61.98 63.40 2kpu s VAL 67 Cb -0.16 -3.98 -0.04 0.00 0.00 0.00 0.00 36.38 32.20 2kpu s VAL 67 CO 0.12 0.04 0.05 -0.54 0.00 0.00 0.00 175.10 174.76 2kpu s LYS 68 N 2.36 3.85 -0.09 2.72 1.02 0.17 -4.87 119.74 124.89 2kpu s LYS 68 Ca 0.29 -0.40 -0.01 0.00 0.02 0.00 0.00 55.97 55.87 2kpu s LYS 68 Cb -0.16 -3.21 -0.03 0.00 -0.52 0.00 0.00 37.83 33.92 2kpu s LYS 68 CO 0.09 0.14 -0.04 0.08 -0.92 0.00 0.00 175.35 174.70 2kpu s VAL 69 N 0.73 3.92 0.31 3.17 1.01 -1.26 -0.08 120.40 128.20 2kpu s VAL 69 Ca 0.03 -0.39 -0.29 0.00 0.00 0.00 0.00 61.98 61.33 2kpu s VAL 69 Cb -0.13 -2.63 -0.10 0.00 0.00 0.00 0.00 36.38 33.51 2kpu s VAL 69 CO 0.02 0.59 1.27 -1.61 0.00 0.00 0.00 175.10 175.36 2kpu s GLU 70 N -0.68 4.41 0.60 2.72 2.02 -1.06 -4.99 118.70 121.74 2kpu s GLU 70 Ca 0.10 2.12 -0.18 0.00 0.02 0.00 0.00 54.97 57.03 2kpu s GLU 70 Cb -0.12 -3.10 -0.03 0.00 0.10 0.00 0.00 34.13 30.98 2kpu s GLU 70 CO 0.02 -0.11 1.20 -2.14 0.02 0.00 0.00 175.26 174.24 2kpu s PRO 71 N -1.57 2.94 -0.18 0.39 0.02 -1.26 -4.93 135.00 130.42 2kpu s PRO 71 Ca 0.49 1.79 0.01 0.00 0.02 0.00 0.00 61.00 63.30 2kpu s PRO 71 Cb -0.38 -1.93 0.03 0.00 0.02 0.00 0.00 34.50 32.24 2kpu s PRO 71 CO 0.49 -1.22 -0.16 0.42 -0.33 0.00 0.00 177.00 176.20 2kpu s ILE 72 N -1.66 1.83 -0.16 2.83 1.01 -1.26 -5.08 121.20 118.70 2kpu s ILE 72 Ca 0.76 -0.88 -0.32 0.00 0.00 0.00 0.00 60.65 60.22 2kpu s ILE 72 Cb -0.29 -1.73 -0.09 0.00 0.01 0.00 0.00 42.46 40.36 2kpu s ILE 72 CO 0.34 0.42 2.07 -2.65 0.00 0.00 0.00 174.94 175.12 2kpu n PRO 73 N 4.67 2.03 -1.04 2.79 -0.02 -1.26 -1.91 135.00 140.27 2kpu n PRO 73 Ca -0.18 0.66 -0.01 0.00 -2.02 0.00 0.00 63.50 61.95 2kpu n PRO 73 Cb 0.49 -2.89 -0.01 0.00 -0.02 0.00 0.00 33.50 31.08 2kpu n PRO 73 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 2kpu n ASN 74 N 9.14 -4.34 -4.43 2.55 4.13 -1.26 -4.98 115.26 116.07 2kpu n ASN 74 Ca 0.28 0.03 -0.36 0.00 1.68 0.00 0.00 54.58 56.22 2kpu n ASN 74 Cb 0.36 -1.96 -0.13 0.00 -1.54 0.00 0.00 39.78 36.51 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 2kpu s ILE 75 N -1.65 4.05 -0.36 2.41 -1.09 -0.80 -4.90 121.20 118.85 2kpu s ILE 75 Ca 0.00 -0.27 -0.28 0.00 -2.23 0.00 0.00 60.65 57.87 2kpu s ILE 75 Cb 0.00 -2.87 0.02 0.00 -1.58 0.00 0.00 42.46 38.03 2kpu s ILE 75 CO 0.00 0.39 1.06 -0.75 -1.23 0.00 0.00 174.94 174.41 2kpu s LYS 76 N 1.36 3.96 -0.34 2.79 2.20 -0.95 -4.70 119.74 124.06 2kpu s LYS 76 Ca 0.05 0.89 -0.23 0.00 -0.36 0.00 0.00 55.97 56.32 2kpu s LYS 76 Cb -0.15 -3.78 0.00 0.00 -1.51 0.00 0.00 37.83 32.40 2kpu s LYS 76 CO 0.02 -1.01 0.75 -1.50 -0.36 0.00 0.00 175.35 173.25 2kpu s ILE 77 N 3.79 4.80 -0.19 5.43 2.07 -1.26 -0.04 121.20 135.80 2kpu s ILE 77 Ca 0.45 0.94 -0.18 0.00 -1.41 0.00 0.00 60.65 60.45 2kpu s ILE 77 Cb -0.11 -4.15 -0.14 0.00 0.13 0.00 0.00 42.46 38.19 2kpu s ILE 77 CO 0.19 -0.32 0.09 0.58 -1.91 0.00 0.00 174.94 173.57 2kpu h VAL 78 N 5.67 0.63 -3.26 4.00 2.07 -0.65 -3.48 116.25 121.23 2kpu h VAL 78 Ca -0.25 -1.82 -0.66 0.00 0.82 0.00 0.00 66.70 64.79 2kpu h VAL 78 Cb 1.10 1.54 -0.11 0.00 -1.52 0.00 0.00 31.29 32.29 2kpu h VAL 78 CO 0.88 0.21 -0.62 -1.61 0.02 0.00 0.00 177.57 176.45 2kpu s GLU 79 N -2.32 2.84 -0.49 1.57 0.41 -0.99 -4.93 118.70 114.79 2kpu s GLU 79 Ca -0.25 -0.63 0.04 0.00 -0.41 0.00 0.00 54.97 53.72 2kpu s GLU 79 Cb 0.05 -2.71 0.16 0.00 -1.78 0.00 0.00 34.13 29.85 2kpu s GLU 79 CO 0.48 0.61 0.36 0.42 -0.49 0.00 0.00 175.26 176.63 2kpu s ILE 80 N -1.21 1.10 -0.22 -1.63 1.01 -1.26 -4.01 121.20 114.98 2kpu s ILE 80 Ca 0.23 -3.00 0.01 0.00 0.00 0.00 0.00 60.65 57.89 2kpu s ILE 80 Cb -0.12 -1.75 0.03 0.00 0.01 0.00 0.00 42.46 40.63 2kpu s ILE 80 CO 0.15 -1.12 -0.14 -0.44 0.00 0.00 0.00 174.94 173.38 2kpu s SER 81 N -0.23 3.79 0.32 3.58 0.01 -1.19 -2.62 113.70 117.35 2kpu s SER 81 Ca 0.28 -0.88 -0.01 0.00 1.31 0.00 0.00 55.95 56.65 2kpu s SER 81 Cb -0.03 -1.55 -0.04 0.00 0.21 0.00 0.00 66.02 64.61 2kpu s SER 81 CO -0.15 -0.08 0.53 -2.16 0.41 0.00 0.00 173.24 171.79 2kpu s PRO 82 N 1.26 3.52 -0.16 12.44 0.04 -1.26 -1.09 135.00 149.74 2kpu s PRO 82 Ca 0.00 -0.28 0.13 0.00 0.04 0.00 0.00 61.00 60.89 2kpu s PRO 82 Cb -0.16 -2.68 -0.24 0.00 0.04 0.00 0.00 34.50 31.46 2kpu s PRO 82 CO -0.09 0.19 0.23 0.54 0.04 0.00 0.00 177.00 177.91 2kpu n ARG 83 N -1.49 0.67 -4.35 4.56 1.74 -1.08 -4.66 116.66 112.06 2kpu n ARG 83 Ca -0.04 0.12 -0.33 0.00 -0.77 0.00 0.00 57.85 56.83 2kpu n ARG 83 Cb 0.55 -1.61 -0.16 0.00 -1.02 0.00 0.00 32.46 30.22 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2kpu s VAL 84 N -2.53 2.09 -0.03 1.55 1.01 -1.26 0.13 120.40 121.36 2kpu s VAL 84 Ca -0.12 -0.95 0.07 0.00 0.00 0.00 0.00 61.98 60.98 2kpu s VAL 84 Cb 0.07 -1.86 -0.02 0.00 0.00 0.00 0.00 36.38 34.58 2kpu s VAL 84 CO 0.80 0.54 -0.24 0.68 0.00 0.00 0.00 175.10 176.88 2kpu s VAL 85 N 1.09 1.89 -0.60 2.92 -7.23 -0.36 -4.95 120.40 113.16 2kpu s VAL 85 Ca -0.00 -1.01 -0.22 0.00 -1.81 0.00 0.00 61.98 58.93 2kpu s VAL 85 Cb -0.14 -1.58 0.06 0.00 0.56 0.00 0.00 36.38 35.28 2kpu s VAL 85 CO -0.08 0.53 0.89 -0.89 -0.31 0.00 0.00 175.10 175.24 2kpu s THR 86 N -0.45 4.46 -0.21 5.32 2.01 -1.26 -0.70 115.64 124.81 2kpu s THR 86 Ca 0.06 -0.21 -0.09 0.00 0.31 0.00 0.00 61.69 61.76 2kpu s THR 86 Cb -0.10 -4.57 -0.05 0.00 0.01 0.00 0.00 72.50 67.79 2kpu s THR 86 CO 0.00 -1.23 0.12 -0.76 -0.69 0.00 0.00 174.62 172.06 2kpu s LEU 87 N 3.73 4.05 -0.56 4.42 1.43 0.81 -4.90 118.68 127.67 2kpu s LEU 87 Ca 0.23 0.15 -0.21 0.00 -1.03 0.00 0.00 54.13 53.27 2kpu s LEU 87 Cb -0.16 -2.05 0.06 0.00 0.03 0.00 0.00 46.19 44.07 2kpu s LEU 87 CO 0.13 0.14 0.77 -1.10 0.23 0.00 0.00 176.35 176.53 2kpu s GLN 88 N 0.57 3.15 -0.18 1.70 -0.21 -1.26 -0.94 119.66 122.49 2kpu s GLN 88 Ca 0.06 -0.81 -0.13 0.00 0.02 0.00 0.00 55.36 54.50 2kpu s GLN 88 Cb -0.12 -4.14 -0.05 0.00 1.00 0.00 0.00 33.01 29.70 2kpu s GLN 88 CO 0.00 -1.45 0.26 -0.51 -2.12 0.00 0.00 175.29 171.48 2kpu s LEU 89 N 3.21 4.21 0.52 2.90 1.43 -0.47 -0.16 118.68 130.31 2kpu s LEU 89 Ca 0.19 0.41 0.01 0.00 -1.03 0.00 0.00 54.13 53.71 2kpu s LEU 89 Cb -0.18 -2.31 -0.01 0.00 0.03 0.00 0.00 46.19 43.72 2kpu s LEU 89 CO 0.12 0.08 0.03 -0.70 0.23 0.00 0.00 176.35 176.11 2kpu s GLU 90 N 0.66 2.21 -0.36 1.70 -6.30 0.13 0.19 118.70 116.93 2kpu s GLU 90 Ca 0.14 -2.39 -0.29 0.00 -2.50 0.00 0.00 54.97 49.94 2kpu s GLU 90 Cb -0.13 -1.56 0.02 0.00 0.00 0.00 0.00 34.13 32.46 2kpu s GLU 90 CO 0.03 -0.39 1.07 -1.01 0.02 0.00 0.00 175.26 174.98 2kpu s HIS 91 N -2.88 3.07 -0.58 5.30 3.76 -1.26 -0.95 115.29 121.74 2kpu s HIS 91 Ca 0.06 1.04 0.24 0.00 -0.15 0.00 0.00 55.06 56.25 2kpu s HIS 91 Cb 0.01 -3.85 0.48 0.00 1.11 0.00 0.00 32.58 30.33 2kpu s HIS 91 CO 0.03 -0.88 1.53 1.25 -0.85 0.00 0.00 174.74 175.82 2kpu h HIS 92 N 8.39 0.00 -3.60 1.40 2.76 -1.74 -3.41 115.15 118.95 2kpu h HIS 92 Ca -0.21 0.00 -0.64 0.00 -2.20 0.00 0.00 60.37 57.31 2kpu h HIS 92 Cb 1.06 0.00 -0.40 0.00 1.55 0.00 0.00 27.41 29.63 2kpu h HIS 92 CO 0.86 0.00 -0.74 -1.58 -1.30 0.00 0.00 177.93 175.17 2kpu s HIS 93 N -3.17 3.20 0.01 5.26 5.65 -1.26 -4.94 115.29 120.04 2kpu s HIS 93 Ca 0.07 -2.59 0.00 0.00 0.25 0.00 0.00 55.06 52.80 2kpu s HIS 93 Cb 0.11 -2.48 0.00 0.00 -1.18 0.00 0.00 32.58 29.03 2kpu s HIS 93 CO 0.67 -0.91 0.00 1.58 -0.65 0.00 0.00 174.74 175.43 2kpu n HIS 94 N 4.42 -2.89 -0.01 3.88 -0.00 -1.26 -5.06 115.22 114.29 2kpu n HIS 94 Ca -0.00 1.72 -0.03 0.00 -0.00 0.00 0.00 57.72 59.40 2kpu n HIS 94 Cb 0.42 -3.10 -0.01 0.00 -0.00 0.00 0.00 29.99 27.30 2kpu n HIS 94 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kpu n HIS 95 N 1.09 0.00 -0.13 1.57 -0.00 -1.26 -4.78 115.22 111.71 2kpu n HIS 95 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2kpu n HIS 95 Cb 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 29.99 29.68 2kpu n HIS 95 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38