#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu h SER 2 N 0.00 -0.74 -3.44 -3.46 0.02 -1.91 -3.36 113.55 100.66 2kpu h SER 2 Ca 0.00 0.07 -0.62 0.00 -0.84 0.00 0.00 61.79 60.40 2kpu h SER 2 Cb 0.00 0.26 -0.40 0.00 0.14 0.00 0.00 62.40 62.40 2kpu h SER 2 CO 0.00 -0.38 -0.74 -1.10 -1.14 0.00 0.00 176.83 173.46 2kpu s GLN 3 N -6.06 1.13 0.23 3.45 -0.21 -1.26 -4.41 119.66 112.54 2kpu s GLN 3 Ca -0.16 -1.43 -0.02 0.00 0.02 0.00 0.00 55.36 53.77 2kpu s GLN 3 Cb 0.07 -2.59 -0.04 0.00 1.00 0.00 0.00 33.01 31.44 2kpu s GLN 3 CO 0.64 -0.93 0.44 0.99 -2.12 0.00 0.00 175.29 174.31 2kpu s THR 4 N 1.27 5.15 0.32 -0.19 2.01 -1.26 -4.99 115.64 117.97 2kpu s THR 4 Ca 0.09 -0.25 0.05 0.00 0.31 0.00 0.00 61.69 61.89 2kpu s THR 4 Cb -0.18 -3.73 0.12 0.00 0.01 0.00 0.00 72.50 68.71 2kpu s THR 4 CO -0.16 -0.22 1.81 0.25 -0.69 0.00 0.00 174.62 175.62 2kpu h LEU 5 N 1.91 0.42 -8.25 4.42 5.85 -2.00 -3.35 115.31 114.32 2kpu h LEU 5 Ca -0.48 -0.11 -0.50 0.00 0.84 0.00 0.00 57.88 57.64 2kpu h LEU 5 Cb 1.19 -0.11 -0.07 0.00 0.37 0.00 0.00 40.66 42.03 2kpu h LEU 5 CO 0.67 0.60 1.19 -0.62 -0.34 0.00 0.00 178.44 179.94 2kpu s ASP 6 N -6.80 5.91 -0.00 1.25 2.15 -1.26 -4.86 116.67 113.06 2kpu s ASP 6 Ca -0.07 -0.79 -0.24 0.00 0.43 0.00 0.00 52.55 51.89 2kpu s ASP 6 Cb 0.15 -2.56 -0.15 0.00 -0.30 0.00 0.00 42.92 40.05 2kpu s ASP 6 CO 0.77 -2.01 1.09 0.03 -0.17 0.00 0.00 175.17 174.88 2kpu h ARG 7 N 10.94 -0.47 -4.08 4.34 3.08 -1.96 -3.38 114.38 122.86 2kpu h ARG 7 Ca 0.01 0.03 -0.75 0.00 0.07 0.00 0.00 59.98 59.34 2kpu h ARG 7 Cb 1.04 0.11 -0.27 0.00 0.08 0.00 0.00 29.97 30.92 2kpu h ARG 7 CO 1.31 -0.16 -0.24 0.16 -1.07 0.00 0.00 179.97 179.98 2kpu s ASP 8 N -5.01 6.03 0.16 7.04 -4.77 -1.26 -3.84 116.67 115.01 2kpu s ASP 8 Ca -0.13 -2.11 -0.16 0.00 -3.30 0.00 0.00 52.55 46.85 2kpu s ASP 8 Cb 0.02 -2.10 -0.07 0.00 -1.09 0.00 0.00 42.92 39.67 2kpu s ASP 8 CO 0.48 -0.70 0.59 -2.16 0.70 0.00 0.00 175.17 174.08 2kpu s PRO 9 N 1.08 4.04 -0.47 2.11 0.04 -0.99 -4.80 135.00 136.02 2kpu s PRO 9 Ca 0.08 0.58 -0.23 0.00 0.04 0.00 0.00 61.00 61.47 2kpu s PRO 9 Cb -0.24 -2.92 0.03 0.00 0.04 0.00 0.00 34.50 31.41 2kpu s PRO 9 CO -0.01 0.46 0.81 0.99 0.04 0.00 0.00 177.00 179.29 2kpu s THR 10 N -1.47 4.61 0.05 1.26 2.01 -1.26 -1.00 115.64 119.83 2kpu s THR 10 Ca 0.39 0.39 -0.23 0.00 0.31 0.00 0.00 61.69 62.55 2kpu s THR 10 Cb -0.15 -4.36 -0.06 0.00 0.01 0.00 0.00 72.50 67.93 2kpu s THR 10 CO 0.19 -0.79 0.68 -0.22 -0.69 0.00 0.00 174.62 173.80 2kpu s LEU 11 N 3.40 4.47 -0.28 4.42 2.96 0.14 -4.79 118.68 128.99 2kpu s LEU 11 Ca 0.30 1.35 -0.11 0.00 -0.22 0.00 0.00 54.13 55.46 2kpu s LEU 11 Cb -0.12 -3.09 -0.04 0.00 0.50 0.00 0.00 46.19 43.44 2kpu s LEU 11 CO 0.22 0.11 0.18 -0.89 -1.32 0.00 0.00 176.35 174.64 2kpu s THR 12 N -0.40 5.12 0.11 3.68 2.01 -1.26 -0.67 115.64 124.23 2kpu s THR 12 Ca 0.34 0.04 0.06 0.00 0.31 0.00 0.00 61.69 62.45 2kpu s THR 12 Cb -0.20 -3.46 -0.03 0.00 0.01 0.00 0.00 72.50 68.81 2kpu s THR 12 CO 0.21 0.23 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.46 2kpu s LEU 13 N 1.73 2.36 0.30 4.42 1.43 0.55 -4.96 118.68 124.51 2kpu s LEU 13 Ca 0.07 -0.74 -0.11 0.00 -1.03 0.00 0.00 54.13 52.31 2kpu s LEU 13 Cb -0.16 -0.56 -0.07 0.00 0.03 0.00 0.00 46.19 45.42 2kpu s LEU 13 CO 0.10 -0.11 0.65 -0.94 0.23 0.00 0.00 176.35 176.28 2kpu s SER 14 N -2.20 6.63 0.00 2.29 1.04 -1.26 0.83 113.70 121.03 2kpu s SER 14 Ca 0.05 1.05 -0.16 0.00 0.48 0.00 0.00 55.95 57.38 2kpu s SER 14 Cb -0.07 -2.28 -0.06 0.00 0.10 0.00 0.00 66.02 63.72 2kpu s SER 14 CO 0.03 -0.19 0.44 -0.22 0.98 0.00 0.00 173.24 174.27 2kpu s LEU 15 N -3.16 4.47 0.20 2.42 2.96 -0.82 -2.50 118.68 122.25 2kpu s LEU 15 Ca 0.50 1.00 0.07 0.00 -0.22 0.00 0.00 54.13 55.47 2kpu s LEU 15 Cb -0.11 -2.64 -0.05 0.00 0.50 0.00 0.00 46.19 43.90 2kpu s LEU 15 CO 0.23 0.30 -0.13 0.27 -1.32 0.00 0.00 176.35 175.70 2kpu s ILE 16 N -0.97 1.59 -0.16 6.68 -4.36 0.75 -4.77 121.20 119.96 2kpu s ILE 16 Ca 0.25 -2.17 -0.04 0.00 -0.26 0.00 0.00 60.65 58.43 2kpu s ILE 16 Cb -0.17 -2.02 -0.03 0.00 1.25 0.00 0.00 42.46 41.49 2kpu s ILE 16 CO 0.14 -0.61 -0.03 0.00 0.24 0.00 0.00 174.94 174.67 2kpu s ALA 17 N -3.07 3.00 -0.08 2.27 0.00 -1.26 -1.82 121.76 120.80 2kpu s ALA 17 Ca 0.22 -0.85 0.05 0.00 0.00 0.00 0.00 51.96 51.38 2kpu s ALA 17 Cb 0.00 -1.58 -0.00 0.00 0.00 0.00 0.00 23.12 21.54 2kpu s ALA 17 CO 0.06 0.16 -0.24 0.15 0.00 0.00 0.00 175.76 175.89 2kpu s LYS 18 N 0.46 2.83 -1.15 0.00 1.02 -1.05 -4.72 119.74 117.13 2kpu s LYS 18 Ca -0.03 -0.87 -0.03 0.00 0.02 0.00 0.00 55.97 55.05 2kpu s LYS 18 Cb -0.14 -2.22 0.00 0.00 -0.52 0.00 0.00 37.83 34.95 2kpu s LYS 18 CO 0.03 0.25 0.98 -1.71 -0.92 0.00 0.00 175.35 173.97 2kpu n ASN 19 N 3.33 -3.53 -4.74 2.83 5.15 -1.26 -2.65 115.26 114.39 2kpu n ASN 19 Ca -0.19 -0.54 -0.40 0.00 -0.60 0.00 0.00 54.58 52.85 2kpu n ASN 19 Cb 0.53 -4.70 -0.05 0.00 -0.53 0.00 0.00 39.78 35.02 2kpu n ASN 19 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 2kpu s THR 20 N -3.32 4.14 0.50 -0.44 -1.32 -1.26 -3.51 115.64 110.44 2kpu s THR 20 Ca 0.20 2.02 -0.21 0.00 -1.21 0.00 0.00 61.69 62.49 2kpu s THR 20 Cb -0.09 -4.29 -0.08 0.00 -1.51 0.00 0.00 72.50 66.53 2kpu s THR 20 CO 0.67 0.42 0.88 -2.65 -2.21 0.00 0.00 174.62 171.74 2kpu n PRO 21 N 1.90 1.02 -0.07 7.08 -0.02 -1.26 -4.90 135.00 138.75 2kpu n PRO 21 Ca -0.00 0.38 -0.00 0.00 -2.02 0.00 0.00 63.50 61.85 2kpu n PRO 21 Cb 0.47 -1.99 0.28 0.00 -0.02 0.00 0.00 33.50 32.24 2kpu n PRO 21 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kpu h ALA 22 N 0.94 1.40 -0.57 3.55 0.00 -1.99 -2.48 119.26 120.12 2kpu h ALA 22 Ca -0.46 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.29 2kpu h ALA 22 Cb 1.36 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 2kpu h ALA 22 CO 0.53 0.44 0.02 0.09 0.00 0.00 0.00 179.25 180.33 2kpu n ASN 23 N -4.34 5.60 -4.43 0.00 3.02 -1.26 -4.85 115.26 109.00 2kpu n ASN 23 Ca 0.03 -2.97 -0.34 0.00 -0.03 0.00 0.00 54.58 51.28 2kpu n ASN 23 Cb 0.17 -0.69 -0.13 0.00 -0.61 0.00 0.00 39.78 38.53 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 2kpu s SER 24 N -0.87 4.54 -0.17 6.41 1.04 -0.93 -1.11 113.70 122.61 2kpu s SER 24 Ca 0.54 -0.23 -0.02 0.00 0.48 0.00 0.00 55.95 56.72 2kpu s SER 24 Cb 0.42 -1.74 -0.01 0.00 0.10 0.00 0.00 66.02 64.78 2kpu s SER 24 CO 0.15 0.12 -0.09 -0.32 0.98 0.00 0.00 173.24 174.09 2kpu s MET 25 N 0.65 3.43 -0.43 4.02 1.75 0.12 -4.79 119.30 124.05 2kpu s MET 25 Ca -0.03 -0.64 -0.25 0.00 -1.25 0.00 0.00 55.69 53.52 2kpu s MET 25 Cb -0.15 -2.81 0.02 0.00 2.84 0.00 0.00 34.83 34.74 2kpu s MET 25 CO 0.02 0.08 0.91 0.42 -0.65 0.00 0.00 175.02 175.80 2kpu s ILE 26 N 0.74 4.53 -0.06 10.11 1.01 -1.26 0.44 121.20 136.70 2kpu s ILE 26 Ca -0.04 0.89 -0.16 0.00 0.00 0.00 0.00 60.65 61.34 2kpu s ILE 26 Cb -0.15 -4.39 -0.30 0.00 0.01 0.00 0.00 42.46 37.63 2kpu s ILE 26 CO 0.02 -0.71 0.73 0.24 0.00 0.00 0.00 174.94 175.21 2kpu h MET 27 N 8.85 0.34 -6.39 2.79 2.86 -1.63 -3.45 114.93 118.29 2kpu h MET 27 Ca -0.24 -0.58 -0.54 0.00 -2.06 0.00 0.00 59.70 56.28 2kpu h MET 27 Cb 1.08 0.21 -0.01 0.00 0.06 0.00 0.00 31.60 32.94 2kpu h MET 27 CO 1.00 1.28 0.66 0.99 1.06 0.00 0.00 176.91 181.90 2kpu s THR 28 N -2.51 4.09 0.29 2.22 2.01 -1.23 -5.01 115.64 115.51 2kpu s THR 28 Ca -0.16 1.46 -0.29 0.00 0.31 0.00 0.00 61.69 63.01 2kpu s THR 28 Cb 0.04 -3.94 -0.10 0.00 0.01 0.00 0.00 72.50 68.51 2kpu s THR 28 CO 0.83 0.05 1.17 -0.54 -0.69 0.00 0.00 174.62 175.43 2kpu s LYS 29 N 1.75 4.55 -0.23 4.92 1.02 -1.26 -4.88 119.74 125.61 2kpu s LYS 29 Ca 0.58 1.94 -0.29 0.00 0.02 0.00 0.00 55.97 58.22 2kpu s LYS 29 Cb -0.28 -3.15 -0.02 0.00 -0.52 0.00 0.00 37.83 33.86 2kpu s LYS 29 CO 0.26 0.08 1.50 -0.51 -0.92 0.00 0.00 175.35 175.75 2kpu s LEU 30 N -1.53 3.94 1.17 3.17 1.43 -1.26 -4.98 118.68 120.62 2kpu s LEU 30 Ca 0.46 1.55 -0.15 0.00 -1.03 0.00 0.00 54.13 54.95 2kpu s LEU 30 Cb -0.34 -3.53 0.27 0.00 0.03 0.00 0.00 46.19 42.61 2kpu s LEU 30 CO 0.45 -1.14 1.04 -2.84 0.23 0.00 0.00 176.35 174.09 2kpu s PRO 31 N 4.38 -0.96 -0.22 1.29 0.02 -1.26 -4.47 135.00 133.78 2kpu s PRO 31 Ca 0.66 0.45 -0.09 0.00 0.02 0.00 0.00 61.00 62.04 2kpu s PRO 31 Cb -0.23 -1.58 -0.04 0.00 0.02 0.00 0.00 34.50 32.67 2kpu s PRO 31 CO 0.26 -3.65 0.10 0.45 -0.33 0.00 0.00 177.00 173.83 2kpu s SER 32 N -3.13 5.68 0.30 2.53 0.15 -1.26 -1.94 113.70 116.03 2kpu s SER 32 Ca 0.68 0.01 -0.07 0.00 0.70 0.00 0.00 55.95 57.27 2kpu s SER 32 Cb -0.19 -2.01 -0.06 0.00 -1.71 0.00 0.00 66.02 62.05 2kpu s SER 32 CO 0.60 0.07 0.60 0.68 1.20 0.00 0.00 173.24 176.39 2kpu s VAL 33 N 1.00 4.95 -0.30 4.45 -7.23 0.24 -4.82 120.40 118.69 2kpu s VAL 33 Ca 0.05 0.29 -0.00 0.00 -1.81 0.00 0.00 61.98 60.51 2kpu s VAL 33 Cb -0.14 -3.70 0.09 0.00 0.56 0.00 0.00 36.38 33.19 2kpu s VAL 33 CO 0.03 -0.30 0.07 -0.13 -0.31 0.00 0.00 175.10 174.47 2kpu s ARG 34 N -3.42 0.88 -0.14 4.82 0.52 0.73 -0.33 118.95 122.02 2kpu s ARG 34 Ca 0.46 -1.12 -0.05 0.00 -0.52 0.00 0.00 55.73 54.50 2kpu s ARG 34 Cb -0.11 -2.21 -0.04 0.00 0.52 0.00 0.00 34.95 33.12 2kpu s ARG 34 CO 0.28 -0.92 0.05 0.14 0.02 0.00 0.00 175.30 174.87 2kpu s VAL 35 N 1.52 4.71 -0.21 3.52 -7.23 0.16 -3.39 120.40 119.48 2kpu s VAL 35 Ca 0.08 -0.08 -0.26 0.00 -1.81 0.00 0.00 61.98 59.91 2kpu s VAL 35 Cb -0.18 -3.06 -0.01 0.00 0.56 0.00 0.00 36.38 33.70 2kpu s VAL 35 CO -0.20 0.54 0.88 -0.75 -0.31 0.00 0.00 175.10 175.26 2kpu s LYS 36 N -0.30 4.24 0.19 4.82 2.20 -0.54 0.29 119.74 130.65 2kpu s LYS 36 Ca 0.08 1.06 0.10 0.00 -0.36 0.00 0.00 55.97 56.86 2kpu s LYS 36 Cb -0.12 -3.62 -0.04 0.00 -1.51 0.00 0.00 37.83 32.54 2kpu s LYS 36 CO 0.02 -0.47 -0.21 0.95 -0.36 0.00 0.00 175.35 175.27 2kpu s THR 37 N 2.66 2.16 -0.18 3.43 -4.23 -0.17 0.51 115.64 119.83 2kpu s THR 37 Ca 0.38 -2.04 0.01 0.00 -1.18 0.00 0.00 61.69 58.86 2kpu s THR 37 Cb -0.16 -2.04 0.02 0.00 1.34 0.00 0.00 72.50 71.66 2kpu s THR 37 CO 0.09 -0.23 -0.18 -1.83 -0.54 0.00 0.00 174.62 171.93 2kpu s GLU 38 N -2.83 2.78 0.00 3.99 -1.05 0.05 -2.34 118.70 119.30 2kpu s GLU 38 Ca 0.20 -0.79 0.00 0.00 -0.15 0.00 0.00 54.97 54.23 2kpu s GLU 38 Cb -0.07 -2.48 0.00 0.00 -0.44 0.00 0.00 34.13 31.15 2kpu s GLU 38 CO 0.09 -0.24 0.00 0.41 0.95 0.00 0.00 175.26 176.48 2kpu n GLY 39 N 4.65 3.08 3.81 -3.83 0.00 -1.25 -2.38 105.19 109.28 2kpu n GLY 39 Ca -0.20 -1.59 -0.37 0.00 0.00 0.00 0.00 46.02 43.86 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 -2.00 3.61 -0.44 1.61 2.02 -1.26 -4.73 117.35 116.16 2kpu s TYR 40 Ca 0.00 0.74 0.09 0.00 -0.37 0.00 0.00 57.07 57.54 2kpu s TYR 40 Cb 0.00 -2.21 0.39 0.00 -0.40 0.00 0.00 41.96 39.74 2kpu s TYR 40 CO 0.00 0.54 0.94 0.27 -1.57 0.00 0.00 175.55 175.73 2kpu n ASN 41 N 2.41 3.04 0.22 2.29 0.23 -1.26 -4.90 115.26 117.28 2kpu n ASN 41 Ca -0.15 -3.33 -0.13 0.00 -0.53 0.00 0.00 54.58 50.44 2kpu n ASN 41 Cb 0.53 -0.54 -0.07 0.00 -2.08 0.00 0.00 39.78 37.61 2kpu n ASN 41 CO 0.00 0.00 0.00 1.55 -0.93 0.00 0.00 177.26 177.88 2kpu h PRO 42 N 2.89 -0.57 -0.73 -0.53 0.13 -1.77 -3.34 132.00 128.08 2kpu h PRO 42 Ca 0.12 0.04 -0.51 0.00 -0.87 0.00 0.00 66.00 64.77 2kpu h PRO 42 Cb 0.86 0.13 -0.34 0.00 0.13 0.00 0.00 31.00 31.78 2kpu h PRO 42 CO 0.68 -0.26 -0.34 0.43 -0.23 0.00 0.00 178.00 178.29 2kpu n SER 43 N -5.21 5.13 -4.48 1.44 7.64 -1.26 -4.92 113.62 111.96 2kpu n SER 43 Ca -0.10 -3.77 -0.32 0.00 1.01 0.00 0.00 58.87 55.69 2kpu n SER 43 Cb 0.30 -0.53 -0.13 0.00 -1.01 0.00 0.00 64.21 62.84 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2kpu s ILE 44 N -4.44 3.01 -0.02 0.44 1.01 -1.26 -5.01 121.20 114.93 2kpu s ILE 44 Ca 0.53 -0.93 -0.01 0.00 0.00 0.00 0.00 60.65 60.24 2kpu s ILE 44 Cb 0.43 -2.23 -0.02 0.00 0.01 0.00 0.00 42.46 40.65 2kpu s ILE 44 CO 0.02 0.46 2.20 0.59 0.00 0.00 0.00 174.94 178.21 2kpu n ASN 45 N 1.89 5.41 -0.12 3.58 4.13 -1.26 -4.48 115.26 124.41 2kpu n ASN 45 Ca -0.16 -2.46 0.01 0.00 1.68 0.00 0.00 54.58 53.64 2kpu n ASN 45 Cb 0.52 -1.16 0.28 0.00 -1.54 0.00 0.00 39.78 37.88 2kpu n ASN 45 CO 0.00 0.00 0.00 -0.37 0.28 0.00 0.00 177.26 177.17 2kpu h VAL 46 N 1.13 1.18 0.00 2.41 -1.51 -1.93 -0.09 116.25 117.43 2kpu h VAL 46 Ca 0.04 -0.46 0.00 0.00 -1.23 0.00 0.00 66.70 65.05 2kpu h VAL 46 Cb 1.06 0.41 0.00 0.00 -2.13 0.00 0.00 31.29 30.63 2kpu h VAL 46 CO 0.08 0.20 0.00 0.59 -1.23 0.00 0.00 177.57 177.21 2kpu n ASN 47 N -4.39 0.00 -0.00 4.19 4.13 -1.26 -2.65 115.26 115.28 2kpu n ASN 47 Ca 0.05 -0.17 0.07 0.00 1.68 0.00 0.00 54.58 56.21 2kpu n ASN 47 Cb 0.10 -0.27 -0.08 0.00 -1.54 0.00 0.00 39.78 37.99 2kpu n ASN 47 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 2kpu n GLU 48 N -1.27 2.25 -2.80 3.52 1.02 -0.15 -4.89 120.64 118.33 2kpu n GLU 48 Ca 0.14 -0.01 -0.42 0.00 -0.02 0.00 0.00 57.16 56.85 2kpu n GLU 48 Cb 0.23 -1.17 -0.03 0.00 -0.02 0.00 0.00 31.44 30.44 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 -2.77 4.23 0.43 -4.62 1.43 -0.60 -5.04 118.68 111.73 2kpu s LEU 49 Ca 0.04 1.37 0.07 0.00 -1.03 0.00 0.00 54.13 54.58 2kpu s LEU 49 Cb 0.10 -3.39 -0.03 0.00 0.03 0.00 0.00 46.19 42.91 2kpu s LEU 49 CO 0.57 -0.40 0.31 -0.36 0.23 0.00 0.00 176.35 176.71 2kpu s PHE 50 N 1.94 2.58 -0.10 0.29 0.08 -1.26 -4.86 117.98 116.64 2kpu s PHE 50 Ca 0.44 -0.56 -0.03 0.00 0.12 0.00 0.00 56.93 56.90 2kpu s PHE 50 Cb -0.18 -2.08 -0.03 0.00 -0.57 0.00 0.00 43.02 40.16 2kpu s PHE 50 CO 0.16 -0.05 0.01 0.00 -0.10 0.00 0.00 175.22 175.23 2kpu s ALA 51 N -2.54 3.28 0.09 5.36 0.00 -1.04 -2.59 121.76 124.31 2kpu s ALA 51 Ca 0.45 -0.80 0.02 0.00 0.00 0.00 0.00 51.96 51.63 2kpu s ALA 51 Cb -0.01 -1.54 -0.04 0.00 0.00 0.00 0.00 23.12 21.54 2kpu s ALA 51 CO 0.26 0.51 -0.07 1.52 0.00 0.00 0.00 175.76 177.97 2kpu s TYR 52 N -0.64 0.90 -0.03 0.00 1.13 0.74 -0.18 117.35 119.28 2kpu s TYR 52 Ca 0.10 -0.82 0.03 0.00 -1.41 0.00 0.00 57.07 54.98 2kpu s TYR 52 Cb -0.12 -0.51 -0.03 0.00 -1.10 0.00 0.00 41.96 40.20 2kpu s TYR 52 CO 0.02 -0.11 -0.11 0.14 -2.51 0.00 0.00 175.55 172.99 2kpu s VAL 53 N -3.16 3.37 -0.29 -3.49 -7.23 -0.75 -1.14 120.40 107.71 2kpu s VAL 53 Ca 0.08 -0.74 -0.21 0.00 -1.81 0.00 0.00 61.98 59.31 2kpu s VAL 53 Cb 0.02 -2.39 -0.01 0.00 0.56 0.00 0.00 36.38 34.56 2kpu s VAL 53 CO -0.03 0.50 0.66 -0.62 -0.31 0.00 0.00 175.10 175.30 2kpu s ASP 54 N -1.05 6.55 -0.28 4.85 2.15 -1.26 -2.52 116.67 125.10 2kpu s ASP 54 Ca 0.14 0.54 0.11 0.00 0.43 0.00 0.00 52.55 53.77 2kpu s ASP 54 Cb -0.11 -2.35 0.57 0.00 -0.30 0.00 0.00 42.92 40.73 2kpu s ASP 54 CO 0.04 -0.47 1.55 0.18 -0.17 0.00 0.00 175.17 176.29 2kpu n LEU 55 N 5.89 4.61 -4.55 -1.34 4.77 -1.08 -4.93 117.00 120.37 2kpu n LEU 55 Ca -0.00 -3.43 -0.36 0.00 -0.03 0.00 0.00 56.01 52.19 2kpu n LEU 55 Cb 0.49 -0.64 -0.04 0.00 -2.33 0.00 0.00 43.42 40.90 2kpu n LEU 55 CO 0.46 0.98 1.42 -0.44 -1.33 0.00 0.00 177.39 178.48 2kpu s SER 56 N -2.00 5.61 0.00 -1.43 0.01 -1.23 -2.50 113.70 112.16 2kpu s SER 56 Ca 0.47 -0.42 0.00 0.00 1.31 0.00 0.00 55.95 57.31 2kpu s SER 56 Cb 0.40 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 64.08 2kpu s SER 56 CO 0.06 -2.24 0.00 0.61 0.41 0.00 0.00 173.24 172.08 2kpu n GLY 57 N 6.18 1.20 3.66 3.44 0.00 -1.26 -5.07 105.19 113.34 2kpu n GLY 57 Ca 0.25 -0.11 -0.40 0.00 0.00 0.00 0.00 46.02 45.75 2kpu n GLY 57 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kpu s SER 58 N -2.11 6.71 0.59 1.61 1.04 -1.04 -5.06 113.70 115.43 2kpu s SER 58 Ca 0.00 0.86 -0.15 0.00 0.48 0.00 0.00 55.95 57.14 2kpu s SER 58 Cb 0.00 -2.36 -0.04 0.00 0.10 0.00 0.00 66.02 63.72 2kpu s SER 58 CO 0.00 -0.31 1.05 -1.83 0.98 0.00 0.00 173.24 173.13 2kpu s GLU 59 N 2.03 3.40 -0.85 4.02 -1.05 -1.26 -4.77 118.70 120.22 2kpu s GLU 59 Ca 0.30 1.14 -0.25 0.00 -0.15 0.00 0.00 54.97 56.01 2kpu s GLU 59 Cb -0.16 -2.05 -0.06 0.00 -0.44 0.00 0.00 34.13 31.42 2kpu s GLU 59 CO 0.10 -0.74 2.05 -2.14 0.95 0.00 0.00 175.26 175.48 2kpu s PRO 60 N -4.15 2.35 0.15 -4.83 0.02 -1.26 -4.84 135.00 122.43 2kpu s PRO 60 Ca 0.62 -0.02 -0.25 0.00 0.02 0.00 0.00 61.00 61.38 2kpu s PRO 60 Cb -0.15 -4.94 0.07 0.00 0.02 0.00 0.00 34.50 29.50 2kpu s PRO 60 CO 0.37 -3.55 1.02 0.20 -0.33 0.00 0.00 177.00 174.71 2kpu s GLY 61 N 8.73 -0.14 -0.58 0.52 0.00 -0.38 -4.68 107.32 110.78 2kpu s GLY 61 Ca 0.75 0.03 -0.27 0.00 0.00 0.00 0.00 44.72 45.23 2kpu s GLY 61 CO 0.03 0.78 1.11 1.85 0.00 0.00 0.00 173.10 176.88 2kpu s GLU 62 N -2.83 3.42 0.27 2.90 2.12 -1.26 -1.47 118.70 121.85 2kpu s GLU 62 Ca 0.16 0.03 0.03 0.00 0.36 0.00 0.00 54.97 55.54 2kpu s GLU 62 Cb -0.01 -4.04 -0.06 0.00 0.26 0.00 0.00 34.13 30.28 2kpu s GLU 62 CO 0.03 -1.65 0.04 -1.01 -0.54 0.00 0.00 175.26 172.12 2kpu s HIS 63 N 4.66 1.70 -0.26 5.30 3.76 -0.71 -4.94 115.29 124.81 2kpu s HIS 63 Ca 0.38 -0.98 -0.12 0.00 -0.15 0.00 0.00 55.06 54.19 2kpu s HIS 63 Cb -0.09 -1.04 -0.05 0.00 1.11 0.00 0.00 32.58 32.51 2kpu s HIS 63 CO 0.22 -0.07 0.24 -0.51 -0.85 0.00 0.00 174.74 173.77 2kpu s ASP 64 N -3.37 6.13 -0.13 1.40 1.01 -1.26 -0.94 116.67 119.51 2kpu s ASP 64 Ca 0.33 0.13 0.01 0.00 0.71 0.00 0.00 52.55 53.74 2kpu s ASP 64 Cb 0.07 -2.14 -0.00 0.00 1.01 0.00 0.00 42.92 41.85 2kpu s ASP 64 CO 0.12 -0.05 -0.17 -0.31 0.21 0.00 0.00 175.17 174.97 2kpu s TYR 65 N 1.59 2.72 0.20 4.23 2.02 0.67 -4.92 117.35 123.86 2kpu s TYR 65 Ca 0.10 -0.94 -0.30 0.00 -0.37 0.00 0.00 57.07 55.56 2kpu s TYR 65 Cb -0.15 -1.82 -0.09 0.00 -0.40 0.00 0.00 41.96 39.50 2kpu s TYR 65 CO 0.09 -0.39 1.29 -1.21 -1.57 0.00 0.00 175.55 173.77 2kpu s GLU 66 N 0.54 4.40 -0.41 -0.62 2.02 -1.26 -0.81 118.70 122.56 2kpu s GLU 66 Ca -0.11 2.03 -0.29 0.00 0.02 0.00 0.00 54.97 56.62 2kpu s GLU 66 Cb -0.16 -3.20 0.02 0.00 0.10 0.00 0.00 34.13 30.89 2kpu s GLU 66 CO 0.04 -0.23 1.18 0.08 0.02 0.00 0.00 175.26 176.35 2kpu s VAL 67 N 0.06 4.23 -0.48 2.63 1.01 0.18 -4.52 120.40 123.52 2kpu s VAL 67 Ca 0.56 1.32 -0.13 0.00 0.00 0.00 0.00 61.98 63.73 2kpu s VAL 67 Cb -0.36 -4.46 0.10 0.00 0.00 0.00 0.00 36.38 31.66 2kpu s VAL 67 CO 0.38 -0.79 0.38 -0.75 0.00 0.00 0.00 175.10 174.33 2kpu s LYS 68 N 4.29 2.80 -0.15 2.72 2.20 -0.29 -4.91 119.74 126.40 2kpu s LYS 68 Ca 0.50 -1.56 -0.23 0.00 -0.36 0.00 0.00 55.97 54.32 2kpu s LYS 68 Cb -0.10 -4.06 -0.03 0.00 -1.51 0.00 0.00 37.83 32.13 2kpu s LYS 68 CO 0.27 -1.13 0.72 0.08 -0.36 0.00 0.00 175.35 174.92 2kpu s VAL 69 N 1.52 4.98 0.13 4.02 1.01 -1.26 -0.18 120.40 130.62 2kpu s VAL 69 Ca 0.04 1.41 -0.31 0.00 0.00 0.00 0.00 61.98 63.11 2kpu s VAL 69 Cb -0.26 -4.03 -0.10 0.00 0.00 0.00 0.00 36.38 31.99 2kpu s VAL 69 CO 0.03 0.13 1.64 -1.61 0.00 0.00 0.00 175.10 175.28 2kpu s GLU 70 N 1.65 4.20 0.26 2.72 0.41 -1.07 -4.90 118.70 121.96 2kpu s GLU 70 Ca 0.34 2.39 -0.30 0.00 -0.41 0.00 0.00 54.97 56.99 2kpu s GLU 70 Cb -0.17 -3.36 -0.14 0.00 -1.78 0.00 0.00 34.13 28.68 2kpu s GLU 70 CO 0.13 -0.69 1.17 -0.35 -0.49 0.00 0.00 175.26 175.03 2kpu n PRO 71 N 4.75 1.55 -3.15 0.39 -0.04 -1.26 -4.88 135.00 132.37 2kpu n PRO 71 Ca 0.15 0.55 -0.39 0.00 -0.04 0.00 0.00 63.50 63.76 2kpu n PRO 71 Cb 0.39 -2.04 -0.06 0.00 -0.04 0.00 0.00 33.50 31.76 2kpu n PRO 71 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 2kpu s ILE 72 N -0.64 5.07 0.19 0.52 -1.09 -1.26 -5.03 121.20 118.96 2kpu s ILE 72 Ca 0.64 1.19 -0.31 0.00 -2.23 0.00 0.00 60.65 59.94 2kpu s ILE 72 Cb -0.71 -3.94 -0.10 0.00 -1.58 0.00 0.00 42.46 36.13 2kpu s ILE 72 CO 0.56 0.20 1.56 -2.16 -1.23 0.00 0.00 174.94 173.87 2kpu s PRO 73 N 1.28 4.21 0.00 2.79 0.04 -1.26 -3.52 135.00 138.54 2kpu s PRO 73 Ca 0.30 2.37 0.00 0.00 0.04 0.00 0.00 61.00 63.72 2kpu s PRO 73 Cb -0.16 -3.14 0.00 0.00 0.04 0.00 0.00 34.50 31.24 2kpu s PRO 73 CO 0.12 -0.59 0.00 -1.71 0.04 0.00 0.00 177.00 174.87 2kpu n ASN 74 N 3.63 0.00 -4.78 6.66 5.15 -1.26 -4.90 115.26 119.75 2kpu n ASN 74 Ca 0.13 0.00 -0.39 0.00 -0.60 0.00 0.00 54.58 53.72 2kpu n ASN 74 Cb 0.39 0.00 -0.06 0.00 -0.53 0.00 0.00 39.78 39.57 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2kpu s ILE 75 N 0.00 4.37 -0.20 -1.44 1.01 -1.23 -5.02 121.20 118.69 2kpu s ILE 75 Ca 0.00 1.67 -0.15 0.00 0.00 0.00 0.00 60.65 62.17 2kpu s ILE 75 Cb 0.00 -4.10 -0.04 0.00 0.01 0.00 0.00 42.46 38.33 2kpu s ILE 75 CO 0.00 0.46 0.38 -0.75 0.00 0.00 0.00 174.94 175.03 2kpu s LYS 76 N -1.31 4.18 -0.21 2.79 2.20 -1.00 -4.36 119.74 122.02 2kpu s LYS 76 Ca 0.38 0.16 -0.22 0.00 -0.36 0.00 0.00 55.97 55.94 2kpu s LYS 76 Cb -0.22 -3.53 -0.02 0.00 -1.51 0.00 0.00 37.83 32.55 2kpu s LYS 76 CO 0.26 -0.01 0.67 -1.50 -0.36 0.00 0.00 175.35 174.41 2kpu s ILE 77 N 1.22 4.98 -0.07 5.43 2.07 -1.26 -0.77 121.20 132.79 2kpu s ILE 77 Ca 0.18 1.26 -0.03 0.00 -1.41 0.00 0.00 60.65 60.65 2kpu s ILE 77 Cb -0.15 -3.98 -0.01 0.00 0.13 0.00 0.00 42.46 38.46 2kpu s ILE 77 CO 0.07 0.06 -0.05 0.58 -1.91 0.00 0.00 174.94 173.70 2kpu h VAL 78 N 5.27 0.00 -3.92 4.00 2.07 -0.28 -3.49 116.25 119.90 2kpu h VAL 78 Ca -0.29 -0.54 -0.46 0.00 0.82 0.00 0.00 66.70 66.22 2kpu h VAL 78 Cb 1.13 0.00 -0.30 0.00 -1.52 0.00 0.00 31.29 30.60 2kpu h VAL 78 CO 0.79 0.00 -0.80 -0.70 0.02 0.00 0.00 177.57 176.88 2kpu s GLU 79 N -1.49 1.14 -0.40 1.57 2.12 -1.00 -4.96 118.70 115.67 2kpu s GLU 79 Ca -0.04 -0.40 -0.11 0.00 0.36 0.00 0.00 54.97 54.78 2kpu s GLU 79 Cb 0.01 -1.05 0.05 0.00 0.26 0.00 0.00 34.13 33.39 2kpu s GLU 79 CO 0.06 0.18 0.24 0.42 -0.54 0.00 0.00 175.26 175.62 2kpu s ILE 80 N 0.04 4.58 -0.05 -3.70 1.01 -1.26 -1.46 121.20 120.35 2kpu s ILE 80 Ca -0.01 -1.02 0.00 0.00 0.00 0.00 0.00 60.65 59.62 2kpu s ILE 80 Cb -0.08 -3.64 0.03 0.00 0.01 0.00 0.00 42.46 38.78 2kpu s ILE 80 CO 0.01 -0.35 -0.01 -0.94 0.00 0.00 0.00 174.94 173.65 2kpu s SER 81 N 1.81 0.92 0.72 3.58 1.04 -1.22 -3.10 113.70 117.44 2kpu s SER 81 Ca 0.02 -0.07 -0.13 0.00 0.48 0.00 0.00 55.95 56.25 2kpu s SER 81 Cb -0.21 -0.35 0.03 0.00 0.10 0.00 0.00 66.02 65.59 2kpu s SER 81 CO 0.06 -0.11 1.12 -2.84 0.98 0.00 0.00 173.24 172.44 2kpu s PRO 82 N 1.26 2.45 -0.03 4.02 0.02 -1.26 -0.19 135.00 141.27 2kpu s PRO 82 Ca -0.06 1.36 -0.07 0.00 0.02 0.00 0.00 61.00 62.25 2kpu s PRO 82 Cb -0.13 -1.91 -0.29 0.00 0.02 0.00 0.00 34.50 32.18 2kpu s PRO 82 CO -0.02 -1.52 0.73 0.00 -0.33 0.00 0.00 177.00 175.87 2kpu h ARG 83 N -0.49 0.33 -4.13 5.54 3.08 -1.91 -3.43 114.38 113.36 2kpu h ARG 83 Ca -0.46 -0.56 -0.26 0.00 0.07 0.00 0.00 59.98 58.77 2kpu h ARG 83 Cb 1.25 0.21 -0.26 0.00 0.08 0.00 0.00 29.97 31.25 2kpu h ARG 83 CO 0.52 1.22 -0.73 0.08 -1.07 0.00 0.00 179.97 179.99 2kpu s VAL 84 N -2.59 0.26 -0.03 2.04 1.01 -1.26 -0.64 120.40 119.19 2kpu s VAL 84 Ca -0.13 -0.43 0.07 0.00 0.00 0.00 0.00 61.98 61.48 2kpu s VAL 84 Cb 0.06 -0.28 -0.02 0.00 0.00 0.00 0.00 36.38 36.14 2kpu s VAL 84 CO 0.85 -0.12 -0.23 0.68 0.00 0.00 0.00 175.10 176.29 2kpu s VAL 85 N -0.55 2.35 -0.52 2.92 -7.23 0.01 -4.89 120.40 112.49 2kpu s VAL 85 Ca -0.04 -1.00 -0.20 0.00 -1.81 0.00 0.00 61.98 58.93 2kpu s VAL 85 Cb -0.04 -1.85 0.06 0.00 0.56 0.00 0.00 36.38 35.10 2kpu s VAL 85 CO -0.00 0.58 0.71 -0.89 -0.31 0.00 0.00 175.10 175.19 2kpu s THR 86 N -0.65 4.75 -0.21 5.32 2.01 -1.26 -0.24 115.64 125.36 2kpu s THR 86 Ca 0.10 -0.34 -0.07 0.00 0.31 0.00 0.00 61.69 61.70 2kpu s THR 86 Cb -0.10 -4.37 -0.03 0.00 0.01 0.00 0.00 72.50 68.01 2kpu s THR 86 CO -0.01 -0.90 0.06 -0.76 -0.69 0.00 0.00 174.62 172.32 2kpu s LEU 87 N 2.95 3.58 -0.69 4.42 1.43 -0.12 -4.92 118.68 125.34 2kpu s LEU 87 Ca 0.18 -0.08 -0.24 0.00 -1.03 0.00 0.00 54.13 52.96 2kpu s LEU 87 Cb -0.18 -1.93 0.06 0.00 0.03 0.00 0.00 46.19 44.17 2kpu s LEU 87 CO 0.13 0.07 1.06 -1.58 0.23 0.00 0.00 176.35 176.26 2kpu s GLN 88 N 1.01 3.14 0.08 1.70 0.74 -1.26 -1.74 119.66 123.32 2kpu s GLN 88 Ca 0.04 -0.68 -0.21 0.00 0.05 0.00 0.00 55.36 54.56 2kpu s GLN 88 Cb -0.14 -4.23 -0.07 0.00 1.10 0.00 0.00 33.01 29.68 2kpu s GLN 88 CO 0.03 -1.91 0.61 -0.51 -0.55 0.00 0.00 175.29 172.96 2kpu s LEU 89 N 4.53 4.53 0.44 3.68 1.43 -0.54 -1.50 118.68 131.25 2kpu s LEU 89 Ca 0.26 1.33 0.04 0.00 -1.03 0.00 0.00 54.13 54.73 2kpu s LEU 89 Cb -0.14 -2.98 -0.05 0.00 0.03 0.00 0.00 46.19 43.05 2kpu s LEU 89 CO 0.11 0.25 0.03 -0.70 0.23 0.00 0.00 176.35 176.27 2kpu s GLU 90 N -1.03 2.00 0.12 1.70 -6.30 0.17 -1.25 118.70 114.11 2kpu s GLU 90 Ca 0.30 -2.20 -0.26 0.00 -2.50 0.00 0.00 54.97 50.32 2kpu s GLU 90 Cb -0.20 -1.39 -0.07 0.00 0.00 0.00 0.00 34.13 32.47 2kpu s GLU 90 CO 0.20 -0.23 0.79 -1.01 0.02 0.00 0.00 175.26 175.03 2kpu s HIS 91 N -2.90 3.84 -1.90 5.30 3.76 -1.26 0.12 115.29 122.25 2kpu s HIS 91 Ca 0.23 1.60 0.23 0.00 -0.15 0.00 0.00 55.06 56.96 2kpu s HIS 91 Cb 0.06 -2.82 1.32 0.00 1.11 0.00 0.00 32.58 32.26 2kpu s HIS 91 CO 0.12 0.40 1.73 1.58 -0.85 0.00 0.00 174.74 177.72 2kpu n HIS 92 N 2.13 0.00 -4.13 1.40 -0.00 -0.27 -4.63 115.22 109.72 2kpu n HIS 92 Ca -0.04 0.00 -0.35 0.00 0.46 0.00 0.00 57.72 57.79 2kpu n HIS 92 Cb 0.49 -0.05 -0.09 0.00 -0.12 0.00 0.00 29.99 30.22 2kpu n HIS 92 CO 0.00 0.00 0.00 -1.01 0.46 0.00 0.00 176.34 175.79 2kpu s HIS 93 N -2.10 3.26 -0.82 1.57 3.76 -1.26 -4.98 115.29 114.72 2kpu s HIS 93 Ca 0.32 0.16 0.06 0.00 -0.15 0.00 0.00 55.06 55.45 2kpu s HIS 93 Cb 0.16 -1.95 0.31 0.00 1.11 0.00 0.00 32.58 32.20 2kpu s HIS 93 CO 0.28 0.34 0.99 0.72 -0.85 0.00 0.00 174.74 176.22 2kpu n HIS 94 N 2.82 0.76 -1.20 1.40 -0.00 -1.26 -3.09 115.22 114.65 2kpu n HIS 94 Ca -0.18 -0.27 0.08 0.00 -0.00 0.00 0.00 57.72 57.35 2kpu n HIS 94 Cb 0.53 -0.24 0.18 0.00 -0.00 0.00 0.00 29.99 30.46 2kpu n HIS 94 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2kpu n HIS 95 N 0.24 0.24 -0.59 4.41 8.25 -1.26 -5.21 115.22 121.31 2kpu n HIS 95 Ca 0.10 -1.14 0.00 0.00 -0.26 0.00 0.00 57.72 56.42 2kpu n HIS 95 Cb 0.58 -0.23 0.00 0.00 1.12 0.00 0.00 29.99 31.47 2kpu n HIS 95 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70