FMO DATABASE

FMODB ID: 43Z4N

Calculation Name: 2ZD2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZD2

Chain ID: A

ChEMBL ID:

UniProt ID: A1B060

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2665693.499979
FMO2-HF: Nuclear repulsion	2576759.36637
FMO2-HF: Total energy	-88934.133609
FMO2-MP2: Total energy	-89199.022828

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1005:SER)

Summations of interaction energy for fragment #1(A:1005:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.443	1.477	0.088	-0.765	-1.243	0.005

Interaction energy analysis for fragmet #1(A:1005:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1007	TRP	0	0.039	0.012	3.798	-0.178	0.953	-0.007	-0.450	-0.674	0.002
4	A	1008	LYS	1	0.782	0.855	6.326	-0.749	-0.749	0.000	0.000	0.000	0.000
5	A	1009	ALA	0	0.017	0.017	4.361	-0.320	-0.162	0.000	-0.037	-0.122	0.000
6	A	1010	ARG	1	0.931	0.987	6.422	-0.261	-0.261	0.000	0.000	0.000	0.000
7	A	1011	ARG	1	0.789	0.914	7.636	-0.641	-0.641	0.000	0.000	0.000	0.000
8	A	1012	PHE	0	-0.083	-0.051	11.100	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	1013	TRP	0	-0.001	0.003	12.016	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	1014	ALA	0	-0.017	-0.010	16.604	0.009	0.009	0.000	0.000	0.000	0.000
11	A	1015	SER	0	-0.082	-0.047	19.338	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	1016	VAL	0	0.011	-0.010	18.723	0.025	0.025	0.000	0.000	0.000	0.000
13	A	1017	GLY	0	0.021	0.029	21.882	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	1018	ILE	0	-0.023	-0.007	24.525	0.027	0.027	0.000	0.000	0.000	0.000
15	A	1019	HIS	0	0.012	0.002	27.113	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	1020	LYS	1	0.892	0.943	29.945	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	1021	GLU	-1	-0.808	-0.886	30.699	0.197	0.197	0.000	0.000	0.000	0.000
18	A	1022	GLU	-1	-0.930	-0.955	33.080	0.124	0.124	0.000	0.000	0.000	0.000
19	A	1023	GLY	0	-0.017	-0.013	33.596	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	1024	GLY	0	-0.032	-0.008	31.535	0.012	0.012	0.000	0.000	0.000	0.000
21	A	1025	TRP	0	-0.011	-0.012	29.086	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	1026	ALA	0	-0.002	-0.003	26.129	0.017	0.017	0.000	0.000	0.000	0.000
23	A	1027	VAL	0	0.051	0.022	21.232	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	1028	LEU	0	-0.042	-0.029	22.570	0.017	0.017	0.000	0.000	0.000	0.000
25	A	1029	LEU	0	0.032	0.024	15.855	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	1030	ASP	-1	-0.788	-0.898	19.696	0.269	0.269	0.000	0.000	0.000	0.000
27	A	1031	GLU	-1	-0.910	-0.953	22.282	0.168	0.168	0.000	0.000	0.000	0.000
28	A	1032	ARG	1	0.873	0.934	19.094	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	1033	PRO	0	0.006	0.004	21.143	0.031	0.031	0.000	0.000	0.000	0.000
30	A	1034	LEU	0	0.014	0.022	16.584	0.018	0.018	0.000	0.000	0.000	0.000
31	A	1035	ARG	1	0.850	0.924	18.506	-0.450	-0.450	0.000	0.000	0.000	0.000
32	A	1036	THR	0	-0.016	-0.018	18.670	0.057	0.057	0.000	0.000	0.000	0.000
33	A	1037	PRO	0	0.008	-0.001	15.558	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1038	GLY	0	0.018	0.020	17.082	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	1039	LYS	1	0.853	0.917	19.436	-0.330	-0.330	0.000	0.000	0.000	0.000
36	A	1040	GLN	0	0.010	0.001	21.014	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	1041	PRO	0	0.008	0.002	22.821	0.035	0.035	0.000	0.000	0.000	0.000
38	A	1042	LEU	0	0.046	0.029	20.718	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	1043	ARG	1	0.789	0.888	24.145	-0.260	-0.260	0.000	0.000	0.000	0.000
40	A	1044	LEU	0	0.022	0.017	23.965	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1045	PRO	0	0.013	0.008	28.164	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	1046	THR	0	-0.027	-0.021	30.398	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	1047	GLU	-1	-0.884	-0.947	29.783	0.178	0.178	0.000	0.000	0.000	0.000
44	A	1048	ALA	0	0.023	0.010	29.394	0.011	0.011	0.000	0.000	0.000	0.000
45	A	1049	LEU	0	0.027	0.015	24.694	0.011	0.011	0.000	0.000	0.000	0.000
46	A	1050	ALA	0	0.001	-0.001	25.300	0.026	0.026	0.000	0.000	0.000	0.000
47	A	1051	LEU	0	0.009	-0.010	24.626	0.025	0.025	0.000	0.000	0.000	0.000
48	A	1052	ALA	0	0.001	0.014	24.473	0.012	0.012	0.000	0.000	0.000	0.000
49	A	1053	ILE	0	-0.009	-0.013	19.836	0.024	0.024	0.000	0.000	0.000	0.000
50	A	1054	ALA	0	-0.002	-0.016	19.940	0.049	0.049	0.000	0.000	0.000	0.000
51	A	1055	GLU	-1	-0.941	-0.969	20.282	0.283	0.283	0.000	0.000	0.000	0.000
52	A	1056	GLU	-1	-0.768	-0.866	16.867	0.543	0.543	0.000	0.000	0.000	0.000
53	A	1057	TRP	0	0.004	-0.028	13.298	0.120	0.120	0.000	0.000	0.000	0.000
54	A	1058	GLN	0	-0.027	-0.010	15.980	0.053	0.053	0.000	0.000	0.000	0.000
55	A	1059	ALA	0	0.010	0.006	16.515	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	1060	VAL	0	-0.040	0.002	10.366	0.037	0.037	0.000	0.000	0.000	0.000
57	A	1061	GLN	0	0.028	0.026	10.671	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	1062	GLU	-1	-0.901	-0.955	6.624	0.606	0.606	0.000	0.000	0.000	0.000
59	A	1063	VAL	0	-0.069	-0.056	3.364	-0.358	0.273	0.095	-0.278	-0.447	0.003
60	A	1064	ILE	0	-0.002	-0.005	6.712	-0.350	-0.350	0.000	0.000	0.000	0.000
61	A	1065	ASP	-1	-0.789	-0.891	6.929	1.991	1.991	0.000	0.000	0.000	0.000
62	A	1066	PRO	0	-0.012	-0.017	8.714	-0.285	-0.285	0.000	0.000	0.000	0.000
63	A	1067	ASN	0	-0.098	-0.058	10.229	-0.292	-0.292	0.000	0.000	0.000	0.000
64	A	1068	ALA	0	-0.010	0.007	12.410	-0.133	-0.133	0.000	0.000	0.000	0.000
65	A	1069	MET	0	-0.085	-0.025	13.376	0.008	0.008	0.000	0.000	0.000	0.000
66	A	1070	PRO	0	0.026	0.017	15.942	0.013	0.013	0.000	0.000	0.000	0.000
67	A	1071	LEU	0	-0.005	-0.015	18.802	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	1072	THR	0	-0.005	-0.025	16.487	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	1073	ARG	1	0.897	0.966	16.531	-0.528	-0.528	0.000	0.000	0.000	0.000
70	A	1074	SER	0	0.034	0.012	18.461	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	1075	ALA	0	0.013	0.007	21.882	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	1076	ASN	0	0.006	-0.010	17.149	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	1077	SER	0	-0.031	-0.020	21.164	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	1078	ALA	0	0.019	0.030	23.057	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	1079	ILE	0	-0.033	-0.015	24.146	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	1080	GLU	-1	-0.810	-0.890	20.291	0.467	0.467	0.000	0.000	0.000	0.000
77	A	1081	LYS	1	0.842	0.905	20.952	-0.417	-0.417	0.000	0.000	0.000	0.000
78	A	1082	VAL	0	0.024	0.004	26.341	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	1083	ALA	0	-0.020	-0.004	28.873	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	1084	PRO	0	-0.048	-0.020	28.278	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	1085	GLN	0	-0.035	-0.012	28.300	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1086	PHE	0	0.010	0.030	32.300	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	1087	ASP	-1	-0.884	-0.949	34.071	0.132	0.132	0.000	0.000	0.000	0.000
84	A	1088	ALA	0	-0.029	-0.018	33.643	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	1089	VAL	0	-0.005	-0.005	30.220	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1090	ALA	0	0.030	0.008	33.245	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	1091	ALA	0	-0.056	-0.019	36.225	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1092	MET	0	0.004	0.019	31.245	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	1093	LEU	0	0.019	0.008	31.622	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	1094	GLY	0	0.023	0.002	35.546	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	1095	ASP	-1	-0.821	-0.893	37.975	0.105	0.105	0.000	0.000	0.000	0.000
92	A	1096	TYR	0	-0.003	0.003	33.041	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	1097	GLY	0	-0.026	-0.010	38.963	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	1098	GLY	0	-0.073	-0.050	42.248	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	1099	THR	0	-0.061	-0.044	39.219	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	1100	ASP	-1	-0.727	-0.821	40.144	0.106	0.106	0.000	0.000	0.000	0.000
97	A	1101	LEU	0	0.056	0.045	37.392	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	1102	LEU	0	-0.009	-0.007	40.608	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	1103	SER	0	-0.085	-0.056	43.383	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	1104	TYR	0	-0.018	0.005	42.724	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	1105	ARG	1	0.796	0.877	44.820	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	1106	ALA	0	-0.018	-0.014	45.908	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1107	ASP	-1	-0.840	-0.922	47.565	0.047	0.047	0.000	0.000	0.000	0.000
104	A	1108	ALA	0	-0.079	-0.023	49.393	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	1109	PRO	0	0.007	-0.020	47.847	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1110	GLU	-1	-0.769	-0.899	50.416	0.044	0.044	0.000	0.000	0.000	0.000
107	A	1111	ALA	0	-0.038	-0.017	50.123	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1112	LEU	0	-0.023	0.005	44.192	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1113	VAL	0	0.022	0.007	47.554	0.003	0.003	0.000	0.000	0.000	0.000
110	A	1114	ARG	1	0.861	0.922	49.817	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	1115	ALA	0	0.035	0.027	45.648	0.002	0.002	0.000	0.000	0.000	0.000
112	A	1116	GLN	0	-0.003	-0.009	43.827	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1117	ALA	0	-0.020	0.003	46.224	0.003	0.003	0.000	0.000	0.000	0.000
114	A	1118	GLU	-1	-0.943	-0.978	48.485	0.053	0.053	0.000	0.000	0.000	0.000
115	A	1119	GLY	0	-0.013	0.000	44.570	0.002	0.002	0.000	0.000	0.000	0.000
116	A	1120	TRP	0	-0.024	-0.048	40.728	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1121	ASP	-1	-0.781	-0.854	45.605	0.064	0.064	0.000	0.000	0.000	0.000
118	A	1122	PRO	0	0.028	0.018	47.011	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1123	LEU	0	-0.033	-0.020	42.173	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1124	ILE	0	-0.006	0.005	45.727	0.002	0.002	0.000	0.000	0.000	0.000
121	A	1125	ASP	-1	-0.890	-0.950	47.867	0.062	0.062	0.000	0.000	0.000	0.000
122	A	1126	TRP	0	-0.025	-0.016	42.303	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1127	ALA	0	0.056	0.032	45.617	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1128	ALA	0	-0.023	-0.016	47.351	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1129	THR	0	-0.088	-0.050	50.946	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	1130	GLU	-1	-0.963	-0.981	47.455	0.079	0.079	0.000	0.000	0.000	0.000
127	A	1131	LEU	0	-0.027	-0.002	43.544	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1132	ARG	1	0.901	0.962	47.959	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	1133	ALA	0	-0.011	-0.026	47.391	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1134	PRO	0	0.005	0.009	48.652	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1135	LEU	0	0.013	0.007	44.627	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1136	ARG	1	0.782	0.886	49.295	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	1137	ILE	0	0.027	0.016	48.267	0.003	0.003	0.000	0.000	0.000	0.000
134	A	1138	THR	0	-0.017	-0.016	48.346	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1139	HIS	0	-0.023	-0.005	49.235	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1140	GLY	0	0.063	0.041	49.013	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	1141	VAL	0	-0.058	-0.048	46.375	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1142	ILE	0	-0.042	-0.016	47.555	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1143	PRO	0	0.035	0.019	46.134	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	1144	VAL	0	-0.002	0.016	48.469	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	1145	PRO	0	-0.002	0.005	49.105	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1146	GLN	0	0.069	0.029	46.638	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	1147	ASP	-1	-0.846	-0.930	49.853	0.060	0.060	0.000	0.000	0.000	0.000
144	A	1148	PRO	0	0.052	0.005	50.374	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1149	VAL	0	0.002	-0.001	50.261	0.003	0.003	0.000	0.000	0.000	0.000
146	A	1150	VAL	0	-0.022	-0.010	47.939	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1151	LEU	0	0.022	0.021	44.899	0.004	0.004	0.000	0.000	0.000	0.000
148	A	1152	LEU	0	-0.028	-0.016	45.611	0.005	0.005	0.000	0.000	0.000	0.000
149	A	1153	LYS	1	0.827	0.926	46.795	-0.069	-0.069	0.000	0.000	0.000	0.000
150	A	1154	LEU	0	0.047	0.028	43.060	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1155	ARG	1	0.830	0.879	40.985	-0.099	-0.099	0.000	0.000	0.000	0.000
152	A	1156	ALA	0	-0.029	-0.011	42.028	0.005	0.005	0.000	0.000	0.000	0.000
153	A	1157	GLU	-1	-0.842	-0.903	42.292	0.105	0.105	0.000	0.000	0.000	0.000
154	A	1158	VAL	0	-0.022	0.000	36.817	0.005	0.005	0.000	0.000	0.000	0.000
155	A	1159	ALA	0	0.000	-0.012	38.526	0.007	0.007	0.000	0.000	0.000	0.000
156	A	1160	SER	0	-0.098	-0.035	40.208	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1161	LEU	0	-0.020	-0.001	35.880	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1162	ASP	-1	-0.757	-0.853	33.865	0.177	0.177	0.000	0.000	0.000	0.000
159	A	1163	PRO	0	0.070	0.005	31.594	0.005	0.005	0.000	0.000	0.000	0.000
160	A	1164	PHE	0	0.016	0.001	26.335	0.012	0.012	0.000	0.000	0.000	0.000
161	A	1165	GLY	0	0.029	0.007	29.987	0.009	0.009	0.000	0.000	0.000	0.000
162	A	1166	LEU	0	-0.025	-0.006	32.402	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1167	THR	0	-0.040	-0.044	25.832	0.006	0.006	0.000	0.000	0.000	0.000
164	A	1168	ALA	0	-0.035	-0.003	27.996	0.010	0.010	0.000	0.000	0.000	0.000
165	A	1169	LEU	0	0.008	0.005	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1170	HIS	0	-0.010	-0.030	26.992	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	1171	ASP	-1	-0.827	-0.903	24.963	0.260	0.260	0.000	0.000	0.000	0.000
168	A	1172	LEU	0	-0.049	-0.022	28.492	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	1173	VAL	0	-0.024	-0.001	31.553	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	1174	THR	0	-0.030	-0.032	29.278	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	1175	LEU	0	-0.049	-0.004	25.923	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	1176	PRO	0	-0.035	-0.016	30.069	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	1177	GLY	0	0.024	0.020	33.531	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	1178	SER	0	-0.068	-0.077	35.174	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	1179	LEU	0	0.048	0.021	36.819	0.006	0.006	0.000	0.000	0.000	0.000
176	A	1180	ILE	0	-0.029	-0.017	38.546	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1181	LEU	0	0.012	0.003	37.022	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1182	GLY	0	0.047	0.026	35.238	0.004	0.004	0.000	0.000	0.000	0.000
179	A	1183	LEU	0	-0.010	-0.028	36.047	0.004	0.004	0.000	0.000	0.000	0.000
180	A	1184	ALA	0	-0.003	-0.005	38.841	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1185	VAL	0	-0.020	-0.005	33.397	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1186	ILE	0	-0.035	-0.012	34.188	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1187	ARG	1	0.793	0.891	36.745	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	1188	GLY	0	-0.004	0.010	39.109	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	1189	ARG	1	0.856	0.952	40.263	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	1190	ILE	0	-0.033	-0.027	38.089	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	1191	ASP	-1	-0.796	-0.866	34.993	0.125	0.125	0.000	0.000	0.000	0.000
188	A	1192	ALA	0	0.042	-0.005	31.087	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1193	PRO	0	-0.027	-0.023	31.473	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1194	THR	0	-0.026	-0.026	33.281	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	1195	ALA	0	0.006	0.006	34.596	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	1196	HIS	0	0.022	0.011	30.473	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1197	ALA	0	-0.013	0.002	33.849	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	1198	LEU	0	-0.009	-0.006	36.489	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	1199	SER	0	-0.043	-0.019	34.877	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	1200	ARG	1	0.798	0.881	33.516	-0.097	-0.097	0.000	0.000	0.000	0.000
197	A	1201	ILE	0	0.037	0.037	37.010	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	1202	LYS	1	0.968	0.978	40.406	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	1203	GLU	-1	-0.817	-0.894	33.589	0.100	0.100	0.000	0.000	0.000	0.000
200	A	1204	GLU	-1	-0.752	-0.841	37.023	0.069	0.069	0.000	0.000	0.000	0.000
201	A	1205	PHE	0	-0.010	-0.012	38.795	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	1206	GLN	0	-0.050	-0.054	39.592	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	1207	ALA	0	0.016	0.030	37.405	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	1208	GLU	-1	-0.851	-0.909	39.345	0.047	0.047	0.000	0.000	0.000	0.000
205	A	1209	ARG	1	0.810	0.925	41.941	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	1210	TRP	0	-0.062	-0.073	42.554	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	1211	GLY	0	0.013	0.038	39.951	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	1212	ARG	1	0.694	0.782	34.604	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	1213	ASP	-1	-0.821	-0.893	32.185	0.060	0.060	0.000	0.000	0.000	0.000
210	A	1214	GLU	-1	-0.897	-0.974	29.005	0.047	0.047	0.000	0.000	0.000	0.000
211	A	1215	GLU	-1	-0.934	-0.963	26.878	0.088	0.088	0.000	0.000	0.000	0.000
212	A	1216	ALA	0	-0.017	-0.009	27.941	0.015	0.015	0.000	0.000	0.000	0.000
213	A	1217	GLU	-1	-0.834	-0.906	29.837	0.097	0.097	0.000	0.000	0.000	0.000
214	A	1218	ALA	0	-0.031	-0.003	24.318	0.012	0.012	0.000	0.000	0.000	0.000
215	A	1219	GLN	0	-0.020	-0.019	25.161	0.023	0.023	0.000	0.000	0.000	0.000
216	A	1220	ALA	0	-0.011	-0.004	26.533	0.016	0.016	0.000	0.000	0.000	0.000
217	A	1221	ALA	0	-0.017	-0.011	25.364	0.009	0.009	0.000	0.000	0.000	0.000
218	A	1222	SER	0	-0.037	-0.012	21.895	0.016	0.016	0.000	0.000	0.000	0.000
219	A	1223	ARG	1	0.902	0.937	23.916	-0.114	-0.114	0.000	0.000	0.000	0.000
220	A	1224	LEU	0	0.024	0.016	26.680	0.007	0.007	0.000	0.000	0.000	0.000
221	A	1225	ALA	0	-0.016	-0.013	22.524	0.004	0.004	0.000	0.000	0.000	0.000
222	A	1226	ALA	0	0.055	0.036	23.149	0.014	0.014	0.000	0.000	0.000	0.000
223	A	1227	MET	0	-0.016	0.004	24.247	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1228	ARG	1	0.934	0.958	26.238	-0.175	-0.175	0.000	0.000	0.000	0.000
225	A	1229	ASP	-1	-0.846	-0.921	21.141	0.363	0.363	0.000	0.000	0.000	0.000
226	A	1230	SER	0	-0.064	-0.039	24.696	0.008	0.008	0.000	0.000	0.000	0.000
227	A	1231	GLU	-1	-0.813	-0.913	27.212	0.158	0.158	0.000	0.000	0.000	0.000
228	A	1232	ARG	1	0.930	0.973	25.310	-0.245	-0.245	0.000	0.000	0.000	0.000
229	A	1233	PHE	0	0.019	0.000	24.223	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	1234	TRP	0	0.031	0.027	27.426	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	1235	HIS	0	0.000	-0.008	31.115	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	1236	LEU	0	-0.034	-0.009	26.211	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	1237	THR	0	-0.071	-0.023	28.907	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	1238	ARG	1	0.793	0.889	31.485	-0.181	-0.181	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1005:SER)