#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1s s TYR 2 N 0.00 0.18 0.00 -3.48 5.04 -1.26 -4.89 117.35 112.94 2k1s s TYR 2 Ca 0.00 -0.40 0.00 0.00 -2.44 0.00 0.00 57.07 54.23 2k1s s TYR 2 Cb 0.00 -0.14 0.00 0.00 0.35 0.00 0.00 41.96 42.17 2k1s s TYR 2 CO 0.00 -0.27 0.00 -0.12 -1.34 0.00 0.00 175.55 173.82 2k1s n MET 3 N 1.29 0.00 -0.05 4.97 1.56 -1.26 -4.68 117.12 118.95 2k1s n MET 3 Ca -0.22 0.00 -0.09 0.00 -0.27 0.00 0.00 57.70 57.12 2k1s n MET 3 Cb 0.56 -0.15 -0.02 0.00 2.15 0.00 0.00 33.22 35.75 2k1s n MET 3 CO 0.00 0.00 0.00 0.22 -0.73 0.00 0.00 175.97 175.46 2k1s h ASP 4 N 0.00 -0.89 0.00 6.12 3.58 -1.97 -0.82 116.42 122.45 2k1s h ASP 4 Ca 0.00 0.15 -0.02 0.00 0.42 0.00 0.00 57.03 57.58 2k1s h ASP 4 Cb 0.00 0.41 -0.01 0.00 1.72 0.00 0.00 39.33 41.45 2k1s h ASP 4 CO 0.00 -0.31 -0.05 1.62 -2.88 0.00 0.00 179.24 177.62 2k1s h VAL 5 N -0.29 1.10 -0.24 2.25 3.04 -1.92 -0.90 116.25 119.30 2k1s h VAL 5 Ca 0.13 -0.41 -0.09 0.00 -1.01 0.00 0.00 66.70 65.32 2k1s h VAL 5 Cb 0.50 1.09 -0.00 0.00 -2.01 0.00 0.00 31.29 30.86 2k1s h VAL 5 CO -0.41 0.13 -0.19 -0.61 -1.01 0.00 0.00 177.57 175.48 2k1s h GLN 6 N 0.13 0.55 -0.90 4.17 4.15 -1.69 -1.67 115.11 119.85 2k1s h GLN 6 Ca 0.03 -0.27 0.03 0.00 0.77 0.00 0.00 58.65 59.21 2k1s h GLN 6 Cb 0.18 0.00 -0.05 0.00 0.21 0.00 0.00 27.48 27.83 2k1s h GLN 6 CO 0.01 0.85 0.59 1.49 -1.93 0.00 0.00 178.83 179.84 2k1s h GLU 7 N 0.25 1.12 -0.09 1.69 4.81 -0.41 0.20 114.58 122.15 2k1s h GLU 7 Ca 0.04 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 2k1s h GLU 7 Cb 0.73 -0.25 -0.01 0.00 0.63 0.00 0.00 28.75 29.85 2k1s h GLU 7 CO 0.05 0.74 0.05 0.00 -0.73 0.00 0.00 179.01 179.12 2k1s h ALA 8 N 1.36 0.11 -0.27 2.92 0.00 -1.04 -0.08 119.26 122.27 2k1s h ALA 8 Ca 0.35 -0.00 -0.12 0.00 0.00 0.00 0.00 54.91 55.14 2k1s h ALA 8 Cb -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 2k1s h ALA 8 CO -0.11 -0.41 -0.32 0.87 0.00 0.00 0.00 179.25 179.28 2k1s h LYS 9 N 0.11 0.56 -0.22 0.00 1.57 -0.77 0.99 116.57 118.81 2k1s h LYS 9 Ca 0.03 -0.25 -0.01 0.00 -1.87 0.00 0.00 60.65 58.55 2k1s h LYS 9 Cb -0.00 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 2k1s h LYS 9 CO -0.02 0.82 0.08 -0.07 -0.57 0.00 0.00 179.45 179.69 2k1s h LEU 10 N 0.48 0.31 -1.17 2.94 3.38 -0.40 0.23 115.31 121.08 2k1s h LEU 10 Ca 0.06 -0.17 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 2k1s h LEU 10 Cb 0.79 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.46 2k1s h LEU 10 CO 0.06 0.40 -0.09 -0.09 0.09 0.00 0.00 178.44 178.82 2k1s h ARG 11 N 0.20 0.00 0.25 1.13 2.43 -0.86 0.30 114.38 117.83 2k1s h ARG 11 Ca 0.07 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.23 2k1s h ARG 11 Cb 0.19 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.74 2k1s h ARG 11 CO -0.01 0.09 -0.12 0.22 -1.51 0.00 0.00 179.97 178.64 2k1s h ASP 12 N 0.00 -0.28 0.79 -3.80 1.82 -0.28 -2.77 116.42 111.90 2k1s h ASP 12 Ca -0.00 -0.23 -0.09 0.00 -0.39 0.00 0.00 57.03 56.32 2k1s h ASP 12 Cb 0.66 0.07 -0.01 0.00 0.68 0.00 0.00 39.33 40.73 2k1s h ASP 12 CO 0.01 0.21 -0.44 0.11 -1.61 0.00 0.00 179.24 177.53 2k1s h LYS 13 N -0.93 0.00 -0.77 0.28 1.57 -0.47 -2.98 116.57 113.28 2k1s h LYS 13 Ca -0.03 0.00 -0.43 0.00 -1.87 0.00 0.00 60.65 58.32 2k1s h LYS 13 Cb 0.49 0.00 -0.24 0.00 0.08 0.00 0.00 32.23 32.56 2k1s h LYS 13 CO 0.06 0.44 0.36 -1.33 -0.57 0.00 0.00 179.45 178.40 2k1s n MET 14 N -3.60 2.23 -2.01 3.15 2.81 0.09 -4.89 117.12 114.89 2k1s n MET 14 Ca -0.00 -3.17 -0.41 0.00 -1.81 0.00 0.00 57.70 52.31 2k1s n MET 14 Cb 0.54 -2.08 -0.03 0.00 -0.71 0.00 0.00 33.22 30.94 2k1s n MET 14 CO 0.00 0.00 0.00 -0.98 1.51 0.00 0.00 175.97 176.50 2k1s s ARG 15 N -3.37 2.99 -1.71 0.03 1.70 -1.04 -3.26 118.95 114.28 2k1s s ARG 15 Ca 0.54 1.06 -0.01 0.00 -0.47 0.00 0.00 55.73 56.85 2k1s s ARG 15 Cb 0.46 -4.29 0.00 0.00 -0.57 0.00 0.00 34.95 30.55 2k1s s ARG 15 CO 0.05 -2.28 0.07 0.41 -1.08 0.00 0.00 175.30 172.47 2k1s n GLY 16 N 5.55 -0.47 0.10 3.88 0.00 -1.26 -4.87 105.19 108.12 2k1s n GLY 16 Ca 0.22 -0.02 -0.02 0.00 0.00 0.00 0.00 46.02 46.20 2k1s n GLY 16 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 2k1s h THR 17 N -0.16 1.06 0.00 2.61 1.35 -1.89 -3.47 112.91 112.40 2k1s h THR 17 Ca -0.49 -2.61 0.00 0.00 -0.55 0.00 0.00 66.41 62.76 2k1s h THR 17 Cb 1.36 2.48 0.00 0.00 -1.73 0.00 0.00 68.15 70.26 2k1s h THR 17 CO 0.57 0.60 0.00 0.61 -0.25 0.00 0.00 175.52 177.05 2k1s n GLY 18 N 1.34 1.06 3.69 5.82 0.00 -1.26 -5.07 105.19 110.76 2k1s n GLY 18 Ca -0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 2k1s n GLY 18 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 19 N -0.47 4.00 -0.31 1.61 1.01 -1.26 -4.73 120.40 120.26 2k1s s VAL 19 Ca 0.00 1.35 -0.23 0.00 0.00 0.00 0.00 61.98 63.09 2k1s s VAL 19 Cb 0.00 -3.87 0.00 0.00 0.00 0.00 0.00 36.38 32.52 2k1s s VAL 19 CO 0.00 -0.01 0.77 -0.44 0.00 0.00 0.00 175.10 175.42 2k1s s SER 20 N 1.72 6.64 -0.72 3.32 0.01 -1.01 -4.88 113.70 118.78 2k1s s SER 20 Ca 0.60 0.63 -0.16 0.00 1.31 0.00 0.00 55.95 58.32 2k1s s SER 20 Cb -0.28 -2.40 0.16 0.00 0.21 0.00 0.00 66.02 63.71 2k1s s SER 20 CO 0.24 -0.61 0.75 -0.69 0.41 0.00 0.00 173.24 173.34 2k1s s VAL 21 N 2.93 5.21 -0.46 3.43 1.01 -1.26 0.02 120.40 131.28 2k1s s VAL 21 Ca 0.32 -1.78 -0.09 0.00 0.00 0.00 0.00 61.98 60.43 2k1s s VAL 21 Cb -0.14 -4.49 0.11 0.00 0.00 0.00 0.00 36.38 31.86 2k1s s VAL 21 CO 0.13 -1.09 0.32 -0.89 0.00 0.00 0.00 175.10 173.57 2k1s s THR 22 N 1.44 4.15 -0.39 3.92 2.01 0.02 -4.97 115.64 121.83 2k1s s THR 22 Ca 0.15 -1.73 -0.18 0.00 0.31 0.00 0.00 61.69 60.24 2k1s s THR 22 Cb -0.17 -3.71 0.01 0.00 0.01 0.00 0.00 72.50 68.64 2k1s s THR 22 CO -0.03 -0.72 0.51 -0.60 -0.69 0.00 0.00 174.62 173.09 2k1s s ARG 23 N 1.36 3.37 -0.25 4.92 3.00 -1.26 -1.47 118.95 128.62 2k1s s ARG 23 Ca 0.05 -0.42 -0.12 0.00 -1.00 0.00 0.00 55.73 54.25 2k1s s ARG 23 Cb -0.25 -3.89 -0.05 0.00 0.00 0.00 0.00 34.95 30.76 2k1s s ARG 23 CO -0.00 -0.79 0.24 0.45 0.00 0.00 0.00 175.30 175.20 2k1s s SER 24 N 1.83 6.15 1.67 -2.12 0.15 0.23 -4.85 113.70 116.76 2k1s s SER 24 Ca 0.17 0.15 0.00 0.00 0.70 0.00 0.00 55.95 56.97 2k1s s SER 24 Cb -0.16 -2.14 0.00 0.00 -1.71 0.00 0.00 66.02 62.01 2k1s s SER 24 CO 0.15 -0.03 0.00 0.61 1.20 0.00 0.00 173.24 175.16 2k1s n GLY 25 N 4.57 1.44 0.54 9.45 0.00 -1.26 -1.01 105.19 118.93 2k1s n GLY 25 Ca -0.13 0.18 0.07 0.00 0.00 0.00 0.00 46.02 46.14 2k1s n GLY 25 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2k1s n ASP 26 N 11.32 1.72 -4.12 1.61 8.00 -1.26 -5.01 116.55 128.81 2k1s n ASP 26 Ca 0.00 -3.38 -0.33 0.00 0.71 0.00 0.00 54.79 51.80 2k1s n ASP 26 Cb 0.00 -0.46 -0.16 0.00 -0.02 0.00 0.00 41.12 40.48 2k1s n ASP 26 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 2k1s s ASN 27 N -2.89 3.10 -0.54 -2.24 -0.87 -0.18 -4.50 114.94 106.83 2k1s s ASN 27 Ca 0.34 -0.63 -0.21 0.00 -1.57 0.00 0.00 52.86 50.79 2k1s s ASN 27 Cb 0.33 -1.46 0.06 0.00 -0.02 0.00 0.00 41.25 40.16 2k1s s ASN 27 CO -0.05 0.01 0.75 -0.63 -2.57 0.00 0.00 177.10 174.62 2k1s s ILE 28 N 1.21 4.68 -0.49 0.60 1.01 -0.40 -0.60 121.20 127.20 2k1s s ILE 28 Ca 0.03 -0.30 -0.18 0.00 0.00 0.00 0.00 60.65 60.20 2k1s s ILE 28 Cb -0.13 -4.42 0.06 0.00 0.01 0.00 0.00 42.46 37.98 2k1s s ILE 28 CO -0.11 -0.98 0.55 -0.63 0.00 0.00 0.00 174.94 173.77 2k1s s ILE 29 N 3.15 4.99 -0.57 2.92 1.01 -0.54 0.05 121.20 132.20 2k1s s ILE 29 Ca 0.20 -0.64 -0.23 0.00 0.00 0.00 0.00 60.65 59.98 2k1s s ILE 29 Cb -0.17 -4.24 0.05 0.00 0.01 0.00 0.00 42.46 38.11 2k1s s ILE 29 CO 0.13 -0.72 0.91 -0.76 0.00 0.00 0.00 174.94 174.50 2k1s s LEU 30 N 2.33 4.27 -0.74 2.97 1.02 0.11 -0.80 118.68 127.86 2k1s s LEU 30 Ca 0.12 -0.57 -0.27 0.00 0.02 0.00 0.00 54.13 53.43 2k1s s LEU 30 Cb -0.20 -2.68 0.03 0.00 0.02 0.00 0.00 46.19 43.36 2k1s s LEU 30 CO 0.11 -1.24 1.26 0.20 0.02 0.00 0.00 176.35 176.70 2k1s s ASN 31 N 3.02 6.16 -0.46 2.29 -0.87 0.10 -0.86 114.94 124.33 2k1s s ASN 31 Ca 0.26 -0.48 -0.29 0.00 -1.57 0.00 0.00 52.86 50.79 2k1s s ASN 31 Cb -0.14 -2.55 0.03 0.00 -0.02 0.00 0.00 41.25 38.56 2k1s s ASN 31 CO 0.16 -1.82 1.13 -0.04 -2.57 0.00 0.00 177.10 173.96 2k1s s MET 32 N 5.65 3.76 0.40 -0.60 -1.94 0.22 -2.40 119.30 124.38 2k1s s MET 32 Ca 0.34 0.62 -0.24 0.00 -1.71 0.00 0.00 55.69 54.70 2k1s s MET 32 Cb -0.08 -3.89 -0.09 0.00 2.01 0.00 0.00 34.83 32.78 2k1s s MET 32 CO 0.15 -1.33 1.07 -2.14 -0.01 0.00 0.00 175.02 172.76 2k1s s PRO 33 N 4.36 4.13 0.00 2.03 0.02 -1.26 -1.24 135.00 143.05 2k1s s PRO 33 Ca 0.48 1.56 0.03 0.00 0.02 0.00 0.00 61.00 63.10 2k1s s PRO 33 Cb -0.08 -2.56 0.20 0.00 0.02 0.00 0.00 34.50 32.09 2k1s s PRO 33 CO 0.30 -0.18 0.69 0.27 -0.33 0.00 0.00 177.00 177.75 2k1s n ASN 34 N -0.06 0.00 -0.11 2.53 0.23 -1.19 -2.66 115.26 113.99 2k1s n ASN 34 Ca 0.05 -0.92 -0.14 0.00 -0.53 0.00 0.00 54.58 53.04 2k1s n ASN 34 Cb 0.49 0.00 -0.13 0.00 -2.08 0.00 0.00 39.78 38.06 2k1s n ASN 34 CO 0.00 0.00 0.00 0.59 -0.93 0.00 0.00 177.26 176.92 2k1s n ASN 35 N -0.60 1.39 -0.02 0.53 3.02 -1.26 -4.50 115.26 113.82 2k1s n ASN 35 Ca 0.03 -0.08 0.02 0.00 -0.03 0.00 0.00 54.58 54.52 2k1s n ASN 35 Cb 0.01 0.15 -0.07 0.00 -0.61 0.00 0.00 39.78 39.26 2k1s n ASN 35 CO 0.00 0.00 0.00 1.33 -2.62 0.00 0.00 177.26 175.97 2k1s n VAL 36 N -3.02 0.17 -0.08 2.41 0.24 -1.13 -4.72 118.33 112.20 2k1s n VAL 36 Ca -0.39 -0.26 -0.16 0.00 -2.04 0.00 0.00 64.34 61.49 2k1s n VAL 36 Cb 1.02 -0.00 -0.10 0.00 -1.47 0.00 0.00 33.84 33.29 2k1s n VAL 36 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 2k1s h THR 37 N 0.00 1.11 -1.34 3.34 2.02 -1.79 -2.76 112.91 113.49 2k1s h THR 37 Ca -0.07 -2.07 -0.55 0.00 0.77 0.00 0.00 66.41 64.49 2k1s h THR 37 Cb 0.74 2.34 -0.07 0.00 -1.74 0.00 0.00 68.15 69.42 2k1s h THR 37 CO 0.00 0.38 -0.43 -0.36 0.37 0.00 0.00 175.52 175.48 2k1s s PHE 38 N -2.24 2.43 0.08 3.16 0.08 -1.26 -2.64 117.98 117.59 2k1s s PHE 38 Ca -0.22 -0.62 -0.01 0.00 0.12 0.00 0.00 56.93 56.19 2k1s s PHE 38 Cb 0.02 -2.00 0.02 0.00 -0.57 0.00 0.00 43.02 40.49 2k1s s PHE 38 CO 0.56 -0.01 0.10 -3.47 -0.10 0.00 0.00 175.22 172.29 2k1s n ASP 39 N -1.41 -0.28 0.33 1.36 -0.08 0.25 -4.63 116.55 112.09 2k1s n ASP 39 Ca -0.01 -0.91 -0.17 0.00 -1.51 0.00 0.00 54.79 52.20 2k1s n ASP 39 Cb 0.64 -0.08 -0.09 0.00 2.34 0.00 0.00 41.12 43.93 2k1s n ASP 39 CO 0.00 0.00 0.00 -1.28 0.12 0.00 0.00 177.20 176.04 2k1s h SER 40 N -0.40 -0.70 -2.53 1.67 0.87 -1.89 -3.47 113.55 107.09 2k1s h SER 40 Ca -0.03 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.52 2k1s h SER 40 Cb 0.09 0.18 0.00 0.00 -0.44 0.00 0.00 62.40 62.24 2k1s h SER 40 CO 0.02 -0.44 0.00 -0.24 -0.53 0.00 0.00 176.83 175.64 2k1s n SER 41 N -5.41 1.33 -0.27 6.23 2.88 -1.26 -5.09 113.62 112.03 2k1s n SER 41 Ca -0.13 -0.93 0.00 0.00 -1.33 0.00 0.00 58.87 56.48 2k1s n SER 41 Cb 0.35 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.81 2k1s n SER 41 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2k1s n SER 42 N -1.56 -3.54 -1.12 -3.46 2.88 -1.26 -4.07 113.62 101.50 2k1s n SER 42 Ca 0.00 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.50 2k1s n SER 42 Cb 0.00 0.00 0.18 0.00 -0.75 0.00 0.00 64.21 63.64 2k1s n SER 42 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2k1s n ALA 43 N 1.39 4.26 -2.67 -1.46 0.00 -1.26 -4.88 120.51 115.90 2k1s n ALA 43 Ca 0.00 -3.30 -0.43 0.00 0.00 0.00 0.00 53.44 49.71 2k1s n ALA 43 Cb 0.00 -0.59 -0.02 0.00 0.00 0.00 0.00 19.45 18.84 2k1s n ALA 43 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2k1s s THR 44 N -3.46 4.73 -0.09 0.00 2.01 -1.26 -4.81 115.64 112.76 2k1s s THR 44 Ca 0.44 2.02 -0.30 0.00 0.31 0.00 0.00 61.69 64.16 2k1s s THR 44 Cb 0.40 -4.30 -0.02 0.00 0.01 0.00 0.00 72.50 68.59 2k1s s THR 44 CO -0.02 -0.06 1.01 -0.76 -0.69 0.00 0.00 174.62 174.10 2k1s s LEU 45 N 2.43 4.27 0.48 4.42 1.43 -1.26 -0.58 118.68 129.86 2k1s s LEU 45 Ca 0.47 1.56 -0.11 0.00 -1.03 0.00 0.00 54.13 55.03 2k1s s LEU 45 Cb -0.17 -3.56 -0.06 0.00 0.03 0.00 0.00 46.19 42.43 2k1s s LEU 45 CO 0.14 -0.42 0.86 -1.59 0.23 0.00 0.00 176.35 175.57 2k1s s LYS 46 N 1.86 3.73 0.28 1.70 -2.85 -1.08 -4.77 119.74 118.61 2k1s s LYS 46 Ca 0.49 0.56 -0.03 0.00 -1.00 0.00 0.00 55.97 55.99 2k1s s LYS 46 Cb -0.19 -2.28 0.60 0.00 -2.06 0.00 0.00 37.83 33.90 2k1s s LYS 46 CO 0.20 -0.22 1.59 -1.35 0.10 0.00 0.00 175.35 175.67 2k1s h PRO 47 N 0.67 0.04 0.14 1.78 0.10 -1.93 0.24 132.00 133.04 2k1s h PRO 47 Ca -0.46 -0.00 -0.01 0.00 0.10 0.00 0.00 66.00 65.63 2k1s h PRO 47 Cb 1.19 -0.01 0.00 0.00 0.10 0.00 0.00 31.00 32.28 2k1s h PRO 47 CO 0.63 0.03 -0.07 0.00 0.10 0.00 0.00 178.00 178.68 2k1s h ALA 48 N 1.89 -0.19 -0.69 -0.75 0.00 -1.92 -1.14 119.26 116.47 2k1s h ALA 48 Ca 0.52 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 55.35 2k1s h ALA 48 Cb 0.99 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.83 2k1s h ALA 48 CO -0.85 -0.61 0.27 0.78 0.00 0.00 0.00 179.25 178.84 2k1s h GLY 49 N -0.19 1.12 1.01 0.00 0.00 -0.71 0.11 103.07 104.41 2k1s h GLY 49 Ca -0.02 -0.62 -0.02 0.00 0.00 0.00 0.00 47.33 46.68 2k1s h GLY 49 CO 0.03 0.58 0.39 0.00 0.00 0.00 0.00 176.54 177.53 2k1s h ALA 50 N 1.12 0.94 -0.36 3.60 0.00 -0.51 0.12 119.26 124.16 2k1s h ALA 50 Ca 0.23 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.95 2k1s h ALA 50 Cb 0.23 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 2k1s h ALA 50 CO -0.02 0.47 -0.04 -0.97 0.00 0.00 0.00 179.25 178.69 2k1s h ASN 51 N 1.01 0.66 -0.29 0.00 -0.73 -0.90 -2.30 115.58 113.03 2k1s h ASN 51 Ca 0.26 -0.33 0.03 0.00 1.87 0.00 0.00 56.30 58.12 2k1s h ASN 51 Cb 0.06 -0.18 -0.03 0.00 0.27 0.00 0.00 38.32 38.44 2k1s h ASN 51 CO -0.04 0.84 0.12 0.74 -0.37 0.00 0.00 177.43 178.72 2k1s h THR 52 N 0.47 0.96 -0.42 -3.57 2.02 -0.33 -0.51 112.91 111.52 2k1s h THR 52 Ca 0.10 -0.09 -0.01 0.00 0.77 0.00 0.00 66.41 67.18 2k1s h THR 52 Cb 0.52 0.67 -0.02 0.00 -1.74 0.00 0.00 68.15 67.58 2k1s h THR 52 CO 0.03 0.05 0.23 -0.07 0.37 0.00 0.00 175.52 176.12 2k1s h LEU 53 N 0.27 0.51 -0.66 2.58 3.38 -0.72 -1.11 115.31 119.55 2k1s h LEU 53 Ca 0.12 -0.03 -0.12 0.00 0.09 0.00 0.00 57.88 57.94 2k1s h LEU 53 Cb 0.07 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.68 2k1s h LEU 53 CO -0.11 0.42 -0.26 0.74 0.09 0.00 0.00 178.44 179.32 2k1s h THR 54 N 0.58 1.27 -0.72 0.22 2.02 -0.74 0.34 112.91 115.89 2k1s h THR 54 Ca 0.15 -1.38 -0.03 0.00 0.77 0.00 0.00 66.41 65.92 2k1s h THR 54 Cb 0.02 1.26 -0.03 0.00 -1.74 0.00 0.00 68.15 67.66 2k1s h THR 54 CO -0.02 0.46 0.34 1.23 0.37 0.00 0.00 175.52 177.89 2k1s h GLY 55 N 0.96 1.11 0.89 2.16 0.00 -0.08 0.16 103.07 108.27 2k1s h GLY 55 Ca 0.09 -0.56 -0.01 0.00 0.00 0.00 0.00 47.33 46.85 2k1s h GLY 55 CO 0.06 0.53 0.06 -2.08 0.00 0.00 0.00 176.54 175.11 2k1s h VAL 56 N 1.01 1.14 -0.30 4.60 2.07 -0.94 -2.55 116.25 121.27 2k1s h VAL 56 Ca 0.25 -0.40 -0.02 0.00 0.82 0.00 0.00 66.70 67.35 2k1s h VAL 56 Cb 0.13 1.16 -0.02 0.00 -1.52 0.00 0.00 31.29 31.04 2k1s h VAL 56 CO -0.03 0.13 0.11 0.00 0.02 0.00 0.00 177.57 177.80 2k1s h ALA 57 N 0.91 1.64 -0.53 1.67 0.00 -0.70 -1.70 119.26 120.55 2k1s h ALA 57 Ca 0.05 -0.09 0.02 0.00 0.00 0.00 0.00 54.91 54.89 2k1s h ALA 57 Cb 0.14 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 2k1s h ALA 57 CO -0.00 0.29 0.32 1.98 0.00 0.00 0.00 179.25 181.84 2k1s h MET 58 N 0.42 0.63 0.00 0.00 -1.53 -0.36 -0.59 114.93 113.50 2k1s h MET 58 Ca 0.11 -0.04 -0.08 0.00 -3.44 0.00 0.00 59.70 56.24 2k1s h MET 58 Cb 0.10 -0.14 -0.01 0.00 -0.55 0.00 0.00 31.60 30.99 2k1s h MET 58 CO -0.01 0.42 -0.40 0.28 0.14 0.00 0.00 176.91 177.34 2k1s h VAL 59 N 0.65 1.05 0.00 -5.77 2.07 -0.95 -1.85 116.25 111.45 2k1s h VAL 59 Ca 0.21 -1.50 -0.07 0.00 0.82 0.00 0.00 66.70 66.16 2k1s h VAL 59 Cb 0.00 1.87 -0.01 0.00 -1.52 0.00 0.00 31.29 31.63 2k1s h VAL 59 CO -0.08 0.39 -0.34 -0.07 0.02 0.00 0.00 177.57 177.49 2k1s h LEU 60 N 0.00 0.00 -0.42 2.57 3.38 -0.61 -1.78 115.31 118.45 2k1s h LEU 60 Ca -0.00 0.00 -0.18 0.00 0.09 0.00 0.00 57.88 57.79 2k1s h LEU 60 Cb 0.83 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.58 2k1s h LEU 60 CO 0.05 0.34 -0.75 0.11 0.09 0.00 0.00 178.44 178.28 2k1s h LYS 61 N 0.00 0.31 -0.41 1.13 1.57 -0.35 -3.28 116.57 115.53 2k1s h LYS 61 Ca -0.00 -0.27 -0.15 0.00 -1.87 0.00 0.00 60.65 58.36 2k1s h LYS 61 Cb 0.87 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 33.23 2k1s h LYS 61 CO 0.04 0.92 -0.32 0.93 -0.57 0.00 0.00 179.45 180.46 2k1s h GLU 62 N 0.21 0.93 -4.12 3.15 5.08 -0.83 -3.40 114.58 115.60 2k1s h GLU 62 Ca -0.03 -0.45 -0.60 0.00 -1.00 0.00 0.00 59.36 57.28 2k1s h GLU 62 Cb 1.32 -0.00 -0.39 0.00 0.50 0.00 0.00 28.75 30.18 2k1s h GLU 62 CO 0.12 1.11 -0.77 0.71 -1.00 0.00 0.00 179.01 179.18 2k1s s TYR 63 N -4.49 2.23 0.07 4.33 2.02 -0.72 -5.05 117.35 115.73 2k1s s TYR 63 Ca -0.11 -1.78 -0.31 0.00 -0.37 0.00 0.00 57.07 54.50 2k1s s TYR 63 Cb 0.12 -1.70 -0.18 0.00 -0.40 0.00 0.00 41.96 39.80 2k1s s TYR 63 CO 0.87 -0.80 1.60 -1.00 -1.57 0.00 0.00 175.55 174.66 2k1s h PRO 64 N 7.98 -0.75 -5.52 -1.71 0.13 -1.80 -3.37 132.00 126.96 2k1s h PRO 64 Ca -0.15 0.05 -0.69 0.00 -0.87 0.00 0.00 66.00 64.34 2k1s h PRO 64 Cb 1.06 0.17 -0.09 0.00 0.13 0.00 0.00 31.00 32.27 2k1s h PRO 64 CO 0.43 -0.49 2.14 1.63 -0.23 0.00 0.00 178.00 181.48 2k1s n LYS 65 N -5.41 3.21 -3.72 0.86 4.01 -1.26 -4.85 118.16 110.99 2k1s n LYS 65 Ca -0.13 -3.33 -0.23 0.00 -0.51 0.00 0.00 58.31 54.12 2k1s n LYS 65 Cb 0.33 -3.40 -0.17 0.00 -0.51 0.00 0.00 35.03 31.27 2k1s n LYS 65 CO 0.00 0.00 0.00 0.95 -1.11 0.00 0.00 177.40 177.24 2k1s s THR 66 N 3.68 0.23 0.27 -0.18 -4.23 -1.26 -1.64 115.64 112.52 2k1s s THR 66 Ca 0.52 0.07 -0.26 0.00 -1.18 0.00 0.00 61.69 60.83 2k1s s THR 66 Cb 0.04 -0.52 -0.09 0.00 1.34 0.00 0.00 72.50 73.27 2k1s s THR 66 CO 0.05 0.12 0.90 0.00 -0.54 0.00 0.00 174.62 175.15 2k1s s ALA 67 N 2.02 3.29 -0.35 3.99 0.00 0.15 -4.84 121.76 126.02 2k1s s ALA 67 Ca 0.04 0.49 0.01 0.00 0.00 0.00 0.00 51.96 52.51 2k1s s ALA 67 Cb -0.13 -3.13 0.11 0.00 0.00 0.00 0.00 23.12 19.97 2k1s s ALA 67 CO -0.05 0.21 0.12 0.08 0.00 0.00 0.00 175.76 176.12 2k1s s VAL 68 N -1.45 1.45 -0.24 0.00 1.01 0.11 -0.51 120.40 120.77 2k1s s VAL 68 Ca 0.46 -1.98 -0.15 0.00 0.00 0.00 0.00 61.98 60.30 2k1s s VAL 68 Cb -0.21 -2.07 -0.04 0.00 0.00 0.00 0.00 36.38 34.07 2k1s s VAL 68 CO 0.26 -0.71 0.36 0.54 0.00 0.00 0.00 175.10 175.55 2k1s s ASN 69 N 1.07 6.31 -0.34 3.32 2.20 -1.02 -1.22 114.94 125.27 2k1s s ASN 69 Ca 0.12 0.36 -0.03 0.00 -0.94 0.00 0.00 52.86 52.37 2k1s s ASN 69 Cb -0.20 -2.21 0.06 0.00 -2.00 0.00 0.00 41.25 36.91 2k1s s ASN 69 CO -0.14 -0.11 0.07 0.68 -2.94 0.00 0.00 177.10 174.66 2k1s s VAL 70 N 1.64 3.25 -0.25 3.54 -7.23 0.21 -1.13 120.40 120.41 2k1s s VAL 70 Ca 0.16 -1.49 -0.02 0.00 -1.81 0.00 0.00 61.98 58.81 2k1s s VAL 70 Cb -0.15 -2.95 0.02 0.00 0.56 0.00 0.00 36.38 33.86 2k1s s VAL 70 CO 0.08 -0.27 -0.04 -0.63 -0.31 0.00 0.00 175.10 173.94 2k1s s ILE 71 N 1.26 3.05 -0.51 -0.62 1.01 -1.02 -1.97 121.20 122.40 2k1s s ILE 71 Ca -0.01 -0.95 -0.16 0.00 0.00 0.00 0.00 60.65 59.52 2k1s s ILE 71 Cb -0.20 -2.55 0.09 0.00 0.01 0.00 0.00 42.46 39.81 2k1s s ILE 71 CO -0.01 0.19 0.48 -0.83 0.00 0.00 0.00 174.94 174.77 2k1s s GLY 72 N 1.36 2.02 0.65 6.18 0.00 -0.86 -0.55 107.32 116.11 2k1s s GLY 72 Ca 0.01 -2.25 -0.04 0.00 0.00 0.00 0.00 44.72 42.45 2k1s s GLY 72 CO -0.03 1.18 0.89 -1.72 0.00 0.00 0.00 173.10 173.42 2k1s n TYR 73 N 5.39 -3.26 -3.19 1.90 4.02 -0.33 -4.12 117.16 117.57 2k1s n TYR 73 Ca -0.12 -1.33 0.00 0.00 -0.01 0.00 0.00 57.90 56.43 2k1s n TYR 73 Cb 0.42 -0.66 0.00 0.00 -0.02 0.00 0.00 39.34 39.08 2k1s n TYR 73 CO 0.00 0.00 0.00 -2.37 -1.01 0.00 0.00 176.86 173.48 2k1s n THR 74 N -2.83 0.00 -3.07 -0.72 5.66 -0.94 -3.55 114.28 108.84 2k1s n THR 74 Ca 0.14 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.14 2k1s n THR 74 Cb 0.48 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.26 2k1s n THR 74 CO 0.00 0.00 0.00 -0.90 -3.05 0.00 0.00 175.07 171.12 2k1s n ASP 75 N -0.25 1.35 -0.29 1.09 5.75 -1.26 -3.74 116.55 119.19 2k1s n ASP 75 Ca 0.00 -0.40 0.10 0.00 -0.01 0.00 0.00 54.79 54.48 2k1s n ASP 75 Cb 0.00 0.00 -0.05 0.00 -1.03 0.00 0.00 41.12 40.04 2k1s n ASP 75 CO 0.00 0.00 0.00 -1.20 -0.11 0.00 0.00 177.20 175.89 2k1s n SER 76 N -0.65 1.56 -4.68 -1.12 7.64 -1.26 -4.57 113.62 110.54 2k1s n SER 76 Ca 0.00 -1.28 -0.42 0.00 1.01 0.00 0.00 58.87 58.18 2k1s n SER 76 Cb 0.00 0.68 -0.03 0.00 -1.01 0.00 0.00 64.21 63.85 2k1s n SER 76 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 2k1s s THR 77 N -2.54 3.37 0.00 0.44 2.01 -1.26 -1.81 115.64 115.85 2k1s s THR 77 Ca 0.14 0.66 0.00 0.00 0.31 0.00 0.00 61.69 62.79 2k1s s THR 77 Cb 0.16 -3.42 0.00 0.00 0.01 0.00 0.00 72.50 69.25 2k1s s THR 77 CO 0.64 -0.03 0.00 0.61 -0.69 0.00 0.00 174.62 175.15 2k1s n GLY 78 N 4.02 1.33 0.00 4.40 0.00 -1.26 -4.80 105.19 108.88 2k1s n GLY 78 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 2k1s n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k1s n GLY 79 N -1.71 3.09 0.30 -0.02 0.00 -0.75 -4.66 105.19 101.45 2k1s n GLY 79 Ca 0.00 -1.13 0.10 0.00 0.00 0.00 0.00 46.02 44.98 2k1s n GLY 79 CO 0.00 0.00 0.00 1.12 0.00 0.00 0.00 173.32 174.44 2k1s h HIS 80 N 0.00 0.17 0.16 1.61 2.07 -1.85 0.14 115.15 117.44 2k1s h HIS 80 Ca 0.00 0.00 -0.01 0.00 -2.85 0.00 0.00 60.37 57.52 2k1s h HIS 80 Cb 0.00 -0.06 0.00 0.00 2.57 0.00 0.00 27.41 29.92 2k1s h HIS 80 CO 0.00 0.10 -0.08 -0.44 -3.07 0.00 0.00 177.93 174.44 2k1s h ASP 81 N 0.18 -0.18 -0.35 3.10 3.32 -1.94 -2.26 116.42 118.28 2k1s h ASP 81 Ca 0.11 -0.33 -0.00 0.00 0.02 0.00 0.00 57.03 56.83 2k1s h ASP 81 Cb 0.22 0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.80 2k1s h ASP 81 CO -0.02 0.39 0.22 -0.07 -1.72 0.00 0.00 179.24 178.04 2k1s h LEU 82 N -0.91 0.42 -0.99 1.55 3.38 -1.74 -0.06 115.31 116.96 2k1s h LEU 82 Ca -0.02 -0.05 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 2k1s h LEU 82 Cb 0.50 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 2k1s h LEU 82 CO 0.04 0.34 -0.06 -1.13 0.09 0.00 0.00 178.44 177.72 2k1s h ASN 83 N 0.46 0.64 -0.38 -0.43 -1.24 -0.89 -1.90 115.58 111.85 2k1s h ASN 83 Ca 0.13 -0.16 -0.00 0.00 0.71 0.00 0.00 56.30 56.98 2k1s h ASN 83 Cb -0.00 -0.17 -0.02 0.00 0.73 0.00 0.00 38.32 38.86 2k1s h ASN 83 CO -0.02 0.75 0.24 -0.03 -1.29 0.00 0.00 177.43 177.07 2k1s h MET 84 N 0.62 0.52 -0.41 6.67 4.05 -0.75 -1.98 114.93 123.64 2k1s h MET 84 Ca 0.12 -0.04 -0.05 0.00 -0.28 0.00 0.00 59.70 59.44 2k1s h MET 84 Cb 0.47 -0.11 -0.02 0.00 -0.80 0.00 0.00 31.60 31.14 2k1s h MET 84 CO 0.02 0.38 0.04 0.00 0.23 0.00 0.00 176.91 177.58 2k1s h ARG 85 N 0.51 0.63 -0.25 0.39 3.08 -0.55 -0.32 114.38 117.86 2k1s h ARG 85 Ca 0.14 -0.13 -0.05 0.00 0.07 0.00 0.00 59.98 60.01 2k1s h ARG 85 Cb -0.01 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 29.94 2k1s h ARG 85 CO -0.03 0.62 -0.04 1.25 -1.07 0.00 0.00 179.97 180.71 2k1s h LEU 86 N 0.61 0.47 -0.65 3.04 5.85 -1.08 -0.92 115.31 122.62 2k1s h LEU 86 Ca 0.13 -0.34 -0.09 0.00 0.84 0.00 0.00 57.88 58.42 2k1s h LEU 86 Cb 0.32 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.20 2k1s h LEU 86 CO 0.01 0.70 0.07 0.28 -0.34 0.00 0.00 178.44 179.16 2k1s h SER 87 N 0.22 1.07 -0.54 1.25 0.02 -1.07 -1.73 113.55 112.78 2k1s h SER 87 Ca 0.07 -0.28 -0.04 0.00 -0.84 0.00 0.00 61.79 60.70 2k1s h SER 87 Cb 0.48 -0.29 -0.02 0.00 0.14 0.00 0.00 62.40 62.72 2k1s h SER 87 CO 0.02 1.08 0.18 -0.61 -1.14 0.00 0.00 176.83 176.36 2k1s h GLN 88 N 1.02 0.83 -0.44 3.45 -0.00 -0.97 -0.04 115.11 118.96 2k1s h GLN 88 Ca 0.19 -0.18 -0.01 0.00 -0.00 0.00 0.00 58.65 58.66 2k1s h GLN 88 Cb 0.49 -0.12 -0.02 0.00 0.00 0.00 0.00 27.48 27.83 2k1s h GLN 88 CO 0.02 0.76 0.22 0.37 0.00 0.00 0.00 178.83 180.20 2k1s h GLN 89 N 0.74 0.61 -0.34 1.69 4.15 -0.97 -0.05 115.11 120.95 2k1s h GLN 89 Ca 0.17 -0.06 -0.13 0.00 0.77 0.00 0.00 58.65 59.40 2k1s h GLN 89 Cb 0.27 -0.12 -0.01 0.00 0.21 0.00 0.00 27.48 27.83 2k1s h GLN 89 CO -0.01 0.46 -0.29 0.00 -1.93 0.00 0.00 178.83 177.06 2k1s h ARG 90 N 0.61 0.79 -0.74 1.69 3.08 -0.68 -2.31 114.38 116.83 2k1s h ARG 90 Ca 0.16 -0.40 -0.04 0.00 0.07 0.00 0.00 59.98 59.77 2k1s h ARG 90 Cb 0.05 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.07 2k1s h ARG 90 CO -0.02 1.03 0.32 0.00 -1.07 0.00 0.00 179.97 180.23 2k1s h ALA 91 N 0.74 1.17 -0.78 0.04 0.00 -0.18 -1.29 119.26 118.96 2k1s h ALA 91 Ca 0.06 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 2k1s h ALA 91 Cb 0.87 -0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.33 2k1s h ALA 91 CO 0.08 0.61 0.38 0.22 0.00 0.00 0.00 179.25 180.54 2k1s h ASP 92 N 1.06 1.00 -0.43 0.00 3.58 -0.96 -1.58 116.42 119.10 2k1s h ASP 92 Ca 0.25 -0.11 -0.09 0.00 0.42 0.00 0.00 57.03 57.50 2k1s h ASP 92 Cb 0.16 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 40.94 2k1s h ASP 92 CO -0.03 0.84 -0.06 0.28 -2.88 0.00 0.00 179.24 177.39 2k1s h SER 93 N 1.10 0.85 -0.06 2.28 0.02 -0.76 0.28 113.55 117.25 2k1s h SER 93 Ca 0.27 -0.24 0.00 0.00 -0.84 0.00 0.00 61.79 60.98 2k1s h SER 93 Cb 0.10 -0.23 -0.00 0.00 0.14 0.00 0.00 62.40 62.41 2k1s h SER 93 CO -0.04 0.95 0.04 0.58 -1.14 0.00 0.00 176.83 177.22 2k1s h VAL 94 N 0.79 1.02 -0.70 2.27 2.07 -0.88 -1.84 116.25 118.98 2k1s h VAL 94 Ca 0.14 -0.05 0.00 0.00 0.82 0.00 0.00 66.70 67.62 2k1s h VAL 94 Cb 0.56 0.94 -0.03 0.00 -1.52 0.00 0.00 31.29 31.23 2k1s h VAL 94 CO 0.03 0.02 0.45 0.00 0.02 0.00 0.00 177.57 178.09 2k1s h ALA 95 N 1.02 0.89 -0.76 1.67 0.00 -0.92 -2.03 119.26 119.12 2k1s h ALA 95 Ca 0.02 -0.06 0.06 0.00 0.00 0.00 0.00 54.91 54.94 2k1s h ALA 95 Cb -0.00 -0.28 -0.06 0.00 0.00 0.00 0.00 17.79 17.44 2k1s h ALA 95 CO -0.01 0.33 0.44 1.03 0.00 0.00 0.00 179.25 181.05 2k1s h SER 96 N 0.95 0.67 -0.30 0.00 0.87 -0.20 0.29 113.55 115.82 2k1s h SER 96 Ca 0.25 0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.82 2k1s h SER 96 Cb -0.08 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 61.75 2k1s h SER 96 CO -0.05 0.43 0.12 0.00 -0.53 0.00 0.00 176.83 176.79 2k1s h ALA 97 N 1.38 0.39 -0.22 6.23 0.00 -0.94 -0.95 119.26 125.15 2k1s h ALA 97 Ca 0.34 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 2k1s h ALA 97 Cb 0.20 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2k1s h ALA 97 CO -0.19 -0.00 0.11 -0.07 0.00 0.00 0.00 179.25 179.10 2k1s h LEU 98 N 0.34 0.29 -0.93 0.00 3.38 -0.61 -1.80 115.31 115.98 2k1s h LEU 98 Ca 0.10 -0.12 0.02 0.00 0.09 0.00 0.00 57.88 57.97 2k1s h LEU 98 Cb 0.19 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 40.82 2k1s h LEU 98 CO -0.01 0.33 0.61 0.40 0.09 0.00 0.00 178.44 179.86 2k1s h ILE 99 N 0.23 1.21 -0.50 1.22 2.04 -0.39 -0.58 117.51 120.73 2k1s h ILE 99 Ca 0.08 -0.42 -0.00 0.00 1.00 0.00 0.00 64.86 65.51 2k1s h ILE 99 Cb 0.11 -0.13 -0.03 0.00 -0.74 0.00 0.00 36.82 36.04 2k1s h ILE 99 CO -0.01 0.22 0.30 0.74 0.00 0.00 0.00 178.15 179.40 2k1s h THR 100 N 1.22 1.15 -0.00 -0.27 2.02 -0.84 -1.00 112.91 115.19 2k1s h THR 100 Ca 0.35 -0.33 0.00 0.00 0.77 0.00 0.00 66.41 67.21 2k1s h THR 100 Cb -0.09 0.44 0.00 0.00 -1.74 0.00 0.00 68.15 66.76 2k1s h THR 100 CO -0.09 0.15 -0.01 0.00 0.37 0.00 0.00 175.52 175.94 2k1s n GLN 101 N -4.43 1.00 0.00 6.66 1.13 -0.42 -4.86 117.38 116.45 2k1s n GLN 101 Ca 0.04 -0.19 0.00 0.00 -1.94 0.00 0.00 57.00 54.92 2k1s n GLN 101 Cb 0.08 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 28.93 2k1s n GLN 101 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2k1s n GLY 102 N 1.10 1.12 3.67 1.08 0.00 -0.38 -5.01 105.19 106.77 2k1s n GLY 102 Ca 0.21 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.80 2k1s n GLY 102 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 103 N -2.00 3.91 0.30 1.61 1.01 -0.36 -4.94 120.40 119.93 2k1s s VAL 103 Ca 0.00 1.16 -0.30 0.00 0.00 0.00 0.00 61.98 62.84 2k1s s VAL 103 Cb 0.00 -3.75 -0.12 0.00 0.00 0.00 0.00 36.38 32.52 2k1s s VAL 103 CO 0.00 -0.08 1.57 -0.67 0.00 0.00 0.00 175.10 175.93 2k1s n ASP 104 N 6.47 3.79 0.22 3.32 2.03 -1.26 -3.69 116.55 127.43 2k1s n ASP 104 Ca 0.15 1.16 0.07 0.00 0.52 0.00 0.00 54.79 56.69 2k1s n ASP 104 Cb 0.44 -1.59 0.52 0.00 -0.72 0.00 0.00 41.12 39.77 2k1s n ASP 104 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2k1s h ALA 105 N 4.52 1.36 -0.00 -1.67 0.00 -1.92 -1.66 119.26 119.90 2k1s h ALA 105 Ca -0.47 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.22 2k1s h ALA 105 Cb 1.23 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.98 2k1s h ALA 105 CO 0.77 0.30 -0.02 0.43 0.00 0.00 0.00 179.25 180.73 2k1s n SER 106 N -3.90 0.04 0.03 0.00 7.64 -1.26 -1.90 113.62 114.27 2k1s n SER 106 Ca -0.02 0.26 0.12 0.00 1.01 0.00 0.00 58.87 60.24 2k1s n SER 106 Cb 0.33 -0.40 0.14 0.00 -1.01 0.00 0.00 64.21 63.27 2k1s n SER 106 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2k1s n ARG 107 N -1.43 0.21 -3.68 1.43 1.74 -0.63 -4.81 116.66 109.49 2k1s n ARG 107 Ca 0.09 0.04 -0.39 0.00 -0.77 0.00 0.00 57.85 56.82 2k1s n ARG 107 Cb 0.31 -1.61 -0.12 0.00 -1.02 0.00 0.00 32.46 30.02 2k1s n ARG 107 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 2k1s s ILE 108 N -3.13 4.21 -0.39 0.55 1.01 -0.80 0.07 121.20 122.73 2k1s s ILE 108 Ca 0.07 -0.87 -0.17 0.00 0.00 0.00 0.00 60.65 59.67 2k1s s ILE 108 Cb 0.15 -3.31 0.01 0.00 0.01 0.00 0.00 42.46 39.32 2k1s s ILE 108 CO 0.74 -0.13 0.46 -0.60 0.00 0.00 0.00 174.94 175.41 2k1s s ARG 109 N 1.50 3.36 -0.23 2.79 6.06 -0.36 -4.94 118.95 127.14 2k1s s ARG 109 Ca 0.01 -0.48 -0.13 0.00 -2.50 0.00 0.00 55.73 52.62 2k1s s ARG 109 Cb -0.19 -3.89 -0.04 0.00 0.06 0.00 0.00 34.95 30.89 2k1s s ARG 109 CO 0.05 -0.74 0.30 0.95 -2.50 0.00 0.00 175.30 173.35 2k1s s THR 110 N 2.25 5.26 0.20 4.11 -4.23 -1.26 -0.62 115.64 121.34 2k1s s THR 110 Ca 0.15 0.46 -0.04 0.00 -1.18 0.00 0.00 61.69 61.08 2k1s s THR 110 Cb -0.16 -3.63 -0.03 0.00 1.34 0.00 0.00 72.50 70.02 2k1s s THR 110 CO 0.14 0.27 0.20 -1.10 -0.54 0.00 0.00 174.62 173.59 2k1s s GLN 111 N 1.39 1.23 0.00 3.99 -0.21 -0.83 -5.01 119.66 120.23 2k1s s GLN 111 Ca 0.13 -1.49 0.00 0.00 0.02 0.00 0.00 55.36 54.02 2k1s s GLN 111 Cb -0.15 0.32 0.00 0.00 1.00 0.00 0.00 33.01 34.18 2k1s s GLN 111 CO 0.07 -0.43 0.00 0.41 -2.12 0.00 0.00 175.29 173.22 2k1s n GLY 112 N -0.27 0.05 2.55 3.09 0.00 -1.26 -2.03 105.19 107.32 2k1s n GLY 112 Ca -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.00 2k1s n GLY 112 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2k1s n LEU 113 N -1.51 -7.03 0.00 0.99 4.77 -1.26 -3.24 117.00 109.72 2k1s n LEU 113 Ca 0.00 0.97 0.00 0.00 -0.03 0.00 0.00 56.01 56.95 2k1s n LEU 113 Cb 0.00 -2.98 0.00 0.00 -2.33 0.00 0.00 43.42 38.11 2k1s n LEU 113 CO 0.00 -2.48 0.03 0.61 -1.33 0.00 0.00 177.39 174.22 2k1s n GLY 114 N 0.31 -1.97 1.79 -0.72 0.00 -1.26 -3.93 105.19 99.41 2k1s n GLY 114 Ca 0.03 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.95 2k1s n GLY 114 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1s n PRO 115 N -0.07 1.54 -3.79 1.61 -0.04 -1.25 -2.20 135.00 130.80 2k1s n PRO 115 Ca 0.00 -0.91 -0.36 0.00 -0.04 0.00 0.00 63.50 62.18 2k1s n PRO 115 Cb 0.00 -1.45 -0.12 0.00 -0.04 0.00 0.00 33.50 31.89 2k1s n PRO 115 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1s s ALA 116 N -0.73 3.08 -0.19 0.55 0.00 -1.26 -4.84 121.76 118.37 2k1s s ALA 116 Ca 0.25 -2.26 -0.02 0.00 0.00 0.00 0.00 51.96 49.92 2k1s s ALA 116 Cb 0.16 -2.31 0.00 0.00 0.00 0.00 0.00 23.12 20.98 2k1s s ALA 116 CO -0.02 -1.63 0.09 0.09 0.00 0.00 0.00 175.76 174.29 2k1s n ASN 117 N 4.64 -5.29 -4.95 0.00 5.03 -1.26 -5.00 115.26 108.43 2k1s n ASN 117 Ca -0.06 0.66 -0.23 0.00 0.87 0.00 0.00 54.58 55.81 2k1s n ASN 117 Cb 0.42 -3.38 0.05 0.00 -1.02 0.00 0.00 39.78 35.85 2k1s n ASN 117 CO 0.00 0.00 0.00 -2.16 -1.83 0.00 0.00 177.26 173.27 2k1s s PRO 118 N -1.15 2.47 0.00 3.52 0.04 -1.26 -5.01 135.00 133.61 2k1s s PRO 118 Ca 0.04 -0.51 0.14 0.00 0.04 0.00 0.00 61.00 60.71 2k1s s PRO 118 Cb -0.01 -2.36 0.22 0.00 0.04 0.00 0.00 34.50 32.39 2k1s s PRO 118 CO 0.43 -0.88 1.09 0.44 0.04 0.00 0.00 177.00 178.12 2k1s n ILE 119 N -2.56 0.39 -3.72 0.56 -5.35 -1.26 -5.02 119.36 102.40 2k1s n ILE 119 Ca 0.07 -0.69 -0.07 0.00 -0.27 0.00 0.00 62.75 61.78 2k1s n ILE 119 Cb 0.60 0.99 -0.01 0.00 -1.74 0.00 0.00 39.64 39.48 2k1s n ILE 119 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 2k1s n ALA 120 N 0.80 -0.51 -2.63 -1.28 0.00 -1.26 -5.07 120.51 110.56 2k1s n ALA 120 Ca 0.11 -0.89 -0.43 0.00 0.00 0.00 0.00 53.44 52.23 2k1s n ALA 120 Cb 0.40 0.71 -0.03 0.00 0.00 0.00 0.00 19.45 20.54 2k1s n ALA 120 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2k1s s SER 121 N -2.27 6.86 0.65 0.00 0.15 -1.26 -4.90 113.70 112.93 2k1s s SER 121 Ca 0.14 0.93 0.43 0.00 0.70 0.00 0.00 55.95 58.16 2k1s s SER 121 Cb -0.01 -2.51 2.31 0.00 -1.71 0.00 0.00 66.02 64.10 2k1s s SER 121 CO 0.10 -0.83 2.34 0.78 1.20 0.00 0.00 173.24 176.84 2k1s h ASN 122 N 8.13 0.00 1.04 5.45 4.21 -1.98 -1.40 115.58 131.03 2k1s h ASN 122 Ca -0.21 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.30 2k1s h ASN 122 Cb 1.07 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.27 2k1s h ASN 122 CO 1.00 0.00 0.00 -0.24 -1.29 0.00 0.00 177.43 176.90 2k1s n SER 123 N -3.15 0.69 -4.68 5.81 2.88 -1.26 -4.58 113.62 109.32 2k1s n SER 123 Ca -0.03 0.62 -0.25 0.00 -1.33 0.00 0.00 58.87 57.88 2k1s n SER 123 Cb 0.09 -0.78 -0.07 0.00 -0.75 0.00 0.00 64.21 62.70 2k1s n SER 123 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 2k1s s THR 124 N -3.21 3.77 0.18 2.46 -4.23 -0.53 -5.03 115.64 109.06 2k1s s THR 124 Ca 0.07 -1.55 -0.09 0.00 -1.18 0.00 0.00 61.69 58.94 2k1s s THR 124 Cb 0.11 -2.95 0.08 0.00 1.34 0.00 0.00 72.50 71.08 2k1s s THR 124 CO 0.48 -0.22 1.67 0.00 -0.54 0.00 0.00 174.62 176.00 2k1s h ALA 125 N 2.29 0.85 -0.25 3.99 0.00 -1.86 -1.80 119.26 122.49 2k1s h ALA 125 Ca -0.46 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.16 2k1s h ALA 125 Cb 1.22 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 2k1s h ALA 125 CO 0.59 0.65 0.16 0.93 0.00 0.00 0.00 179.25 181.58 2k1s h GLU 126 N 1.00 0.33 0.12 0.00 4.39 -1.96 -0.59 114.58 117.87 2k1s h GLU 126 Ca 0.19 -0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.86 2k1s h GLU 126 Cb 0.49 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.06 2k1s h GLU 126 CO 0.02 0.23 -0.06 0.78 -1.16 0.00 0.00 179.01 178.82 2k1s h GLY 127 N 0.36 -0.16 0.81 -3.84 0.00 -1.43 -2.56 103.07 96.24 2k1s h GLY 127 Ca 0.09 0.06 0.04 0.00 0.00 0.00 0.00 47.33 47.52 2k1s h GLY 127 CO -0.02 -0.06 0.44 0.50 0.00 0.00 0.00 176.54 177.40 2k1s h LYS 128 N -0.50 0.82 -0.90 4.80 1.57 -0.89 0.33 116.57 121.81 2k1s h LYS 128 Ca -0.02 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.69 2k1s h LYS 128 Cb 0.40 -0.18 -0.04 0.00 0.08 0.00 0.00 32.23 32.48 2k1s h LYS 128 CO 0.03 0.54 0.48 0.00 -0.57 0.00 0.00 179.45 179.93 2k1s h ALA 129 N 1.33 1.16 0.00 3.86 0.00 -1.14 -2.18 119.26 122.28 2k1s h ALA 129 Ca 0.30 -0.14 -0.14 0.00 0.00 0.00 0.00 54.91 54.93 2k1s h ALA 129 Cb 0.07 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 2k1s h ALA 129 CO -0.13 0.67 -0.78 1.96 0.00 0.00 0.00 179.25 180.96 2k1s h GLN 130 N 1.26 0.00 -0.45 0.00 4.20 -0.99 -3.26 115.11 115.88 2k1s h GLN 130 Ca 0.31 0.00 -0.06 0.00 0.06 0.00 0.00 58.65 58.97 2k1s h GLN 130 Cb 0.04 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.80 2k1s h GLN 130 CO -0.05 0.56 0.04 -0.91 -0.67 0.00 0.00 178.83 177.80 2k1s h ASN 131 N 0.00 0.66 -0.82 1.46 4.21 0.12 -3.35 115.58 117.86 2k1s h ASN 131 Ca -0.04 -0.13 -0.56 0.00 1.21 0.00 0.00 56.30 56.77 2k1s h ASN 131 Cb 1.51 -0.17 -0.07 0.00 -1.12 0.00 0.00 38.32 38.46 2k1s h ASN 131 CO 0.07 0.71 1.72 -0.13 -1.29 0.00 0.00 177.43 178.52 2k1s s ARG 132 N -5.05 3.49 -0.05 0.81 0.52 -0.86 -2.82 118.95 114.99 2k1s s ARG 132 Ca -0.09 -1.53 -0.14 0.00 -0.52 0.00 0.00 55.73 53.45 2k1s s ARG 132 Cb 0.15 -5.41 0.03 0.00 0.52 0.00 0.00 34.95 30.24 2k1s s ARG 132 CO 0.79 -2.69 0.32 -0.98 0.02 0.00 0.00 175.30 172.76 2k1s s ARG 133 N 5.05 0.59 -0.39 3.54 3.03 -1.23 -3.19 118.95 126.35 2k1s s ARG 133 Ca 0.57 0.01 -0.14 0.00 2.03 0.00 0.00 55.73 58.19 2k1s s ARG 133 Cb 0.01 0.27 0.01 0.00 -1.03 0.00 0.00 34.95 34.21 2k1s s ARG 133 CO 0.05 -0.15 0.27 0.08 -1.13 0.00 0.00 175.30 174.43 2k1s s VAL 134 N -0.89 5.21 -0.44 4.99 1.01 -0.37 -1.19 120.40 128.73 2k1s s VAL 134 Ca -0.10 -0.55 -0.19 0.00 0.00 0.00 0.00 61.98 61.15 2k1s s VAL 134 Cb -0.04 -3.83 0.03 0.00 0.00 0.00 0.00 36.38 32.53 2k1s s VAL 134 CO 0.03 -0.21 0.55 -1.61 0.00 0.00 0.00 175.10 173.86 2k1s s GLU 135 N 1.68 3.18 -0.57 2.72 2.02 0.28 -0.61 118.70 127.40 2k1s s GLU 135 Ca 0.05 -0.60 -0.20 0.00 0.02 0.00 0.00 54.97 54.24 2k1s s GLU 135 Cb -0.19 -3.97 0.07 0.00 0.10 0.00 0.00 34.13 30.14 2k1s s GLU 135 CO 0.10 -0.96 0.76 0.42 0.02 0.00 0.00 175.26 175.60 2k1s s ILE 136 N 2.49 4.68 -0.47 -1.63 1.01 -0.03 -2.44 121.20 124.81 2k1s s ILE 136 Ca 0.17 -0.53 -0.18 0.00 0.00 0.00 0.00 60.65 60.12 2k1s s ILE 136 Cb -0.16 -4.47 0.05 0.00 0.01 0.00 0.00 42.46 37.88 2k1s s ILE 136 CO 0.16 -1.09 0.51 -0.89 0.00 0.00 0.00 174.94 173.63 2k1s s THR 137 N 3.12 5.02 -0.02 2.92 2.01 -0.28 0.09 115.64 128.50 2k1s s THR 137 Ca 0.17 -0.55 -0.27 0.00 0.31 0.00 0.00 61.69 61.35 2k1s s THR 137 Cb -0.19 -4.17 -0.03 0.00 0.01 0.00 0.00 72.50 68.11 2k1s s THR 137 CO 0.11 -0.62 0.87 -0.76 -0.69 0.00 0.00 174.62 173.53 2k1s s LEU 138 N 2.25 4.35 -0.03 4.42 1.43 0.11 -2.43 118.68 128.78 2k1s s LEU 138 Ca 0.12 1.48 0.05 0.00 -1.03 0.00 0.00 54.13 54.75 2k1s s LEU 138 Cb -0.19 -3.38 -0.01 0.00 0.03 0.00 0.00 46.19 42.64 2k1s s LEU 138 CO 0.12 -0.20 -0.18 -0.44 0.23 0.00 0.00 176.35 175.87 2k1s s SER 139 N 0.91 2.21 -0.03 2.29 0.01 0.33 -1.28 113.70 118.15 2k1s s SER 139 Ca 0.46 -0.35 -0.30 0.00 1.31 0.00 0.00 55.95 57.07 2k1s s SER 139 Cb -0.20 -0.44 -0.06 0.00 0.21 0.00 0.00 66.02 65.53 2k1s s SER 139 CO 0.24 0.19 1.64 -2.84 0.41 0.00 0.00 173.24 172.89 2k1s s PRO 140 N -0.20 4.19 -0.13 12.44 0.02 -1.26 0.33 135.00 150.39 2k1s s PRO 140 Ca 0.01 2.21 -0.18 0.00 0.02 0.00 0.00 61.00 63.06 2k1s s PRO 140 Cb -0.10 -3.89 -0.04 0.00 0.02 0.00 0.00 34.50 30.49 2k1s s PRO 140 CO 0.01 -0.81 0.47 -0.51 -0.33 0.00 0.00 177.00 175.83 2k1s s LEU 141 N 3.68 4.26 0.92 -5.54 1.43 -0.65 -4.86 118.68 117.91 2k1s s LEU 141 Ca 0.73 0.78 -0.15 0.00 -1.03 0.00 0.00 54.13 54.47 2k1s s LEU 141 Cb -0.35 -2.68 0.17 0.00 0.03 0.00 0.00 46.19 43.36 2k1s s LEU 141 CO 0.30 -0.02 1.28 -0.76 0.23 0.00 0.00 176.35 177.39 2k1s s LEU 142 N 0.75 2.66 0.17 1.79 1.02 -1.26 -4.82 118.68 118.99 2k1s s LEU 142 Ca 0.25 0.40 -0.33 0.00 0.02 0.00 0.00 54.13 54.47 2k1s s LEU 142 Cb -0.15 -2.56 -0.13 0.00 0.02 0.00 0.00 46.19 43.36 2k1s s LEU 142 CO 0.10 -2.51 1.65 1.21 0.02 0.00 0.00 176.35 176.82 2k1s n GLU 143 N -3.64 2.40 -3.56 1.70 2.13 -1.26 -4.96 120.64 113.44 2k1s n GLU 143 Ca 0.13 0.87 -0.29 0.00 0.66 0.00 0.00 57.16 58.53 2k1s n GLU 143 Cb 0.60 -2.67 -0.12 0.00 0.27 0.00 0.00 31.44 29.52 2k1s n GLU 143 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 2k1s s HIS 144 N 1.18 1.27 -0.82 4.31 3.76 -1.26 -5.07 115.29 118.65 2k1s s HIS 144 Ca 0.78 -2.00 -0.22 0.00 -0.15 0.00 0.00 55.06 53.47 2k1s s HIS 144 Cb -0.61 -1.31 0.08 0.00 1.11 0.00 0.00 32.58 31.84 2k1s s HIS 144 CO 0.36 -0.81 1.15 -1.58 -0.85 0.00 0.00 174.74 173.02 2k1s s HIS 145 N 0.70 2.73 0.00 1.40 5.04 -1.26 -4.85 115.29 119.04 2k1s s HIS 145 Ca 0.19 -0.80 0.00 0.00 -1.54 0.00 0.00 55.06 52.91 2k1s s HIS 145 Cb -0.22 -4.42 0.00 0.00 0.04 0.00 0.00 32.58 27.99 2k1s s HIS 145 CO -0.01 -1.72 0.00 1.58 -2.34 0.00 0.00 174.74 172.26 2k1s n HIS 146 N 7.81 0.00 0.00 3.88 -0.00 -1.26 -4.93 115.22 120.72 2k1s n HIS 146 Ca 0.13 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.31 2k1s n HIS 146 Cb 0.48 -0.24 0.00 0.00 -0.12 0.00 0.00 29.99 30.12 2k1s n HIS 146 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2k1s n HIS 147 N -2.19 0.00 0.00 1.57 -0.00 -1.26 -4.59 115.22 108.75 2k1s n HIS 147 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2k1s n HIS 147 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 29.99 2k1s n HIS 147 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2k1s n HIS 148 N 0.00 0.00 -1.10 1.57 -0.00 -1.26 -5.34 115.22 109.09 2k1s n HIS 148 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2k1s n HIS 148 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 2k1s n HIS 148 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52