FMO DATABASE

FMODB ID: 3QZ3L

Calculation Name: 1TUE-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUE

Chain ID: B

ChEMBL ID:

UniProt ID: P06789

Base Structure: X-ray

Registration Date: 2023-03-13

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2106143.948119
FMO2-HF: Nuclear repulsion	2025543.653509
FMO2-HF: Total energy	-80600.294609
FMO2-MP2: Total energy	-80832.878481

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(B:0:HIS)

Summations of interaction energy for fragment #1(B:0:HIS)

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.
-37.202	-34.29	13.662	-7.626	-8.948	-0.066

Interaction energy analysis for fragmet #1(B:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.026

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	B	2	GLN	0	-0.015	0.005	2.911	-5.455	-0.398	1.189	-2.109	-4.137	0.004
4	B	3	THR	0	0.019	0.008	3.624	2.857	3.154	0.009	0.030	-0.336	0.001
5	B	4	PRO	0	0.048	0.003	5.759	-0.465	-0.465	0.000	0.000	0.000	0.000
6	B	5	LYS	1	0.914	0.958	7.749	2.538	2.538	0.000	0.000	0.000	0.000
7	B	6	GLU	-1	-0.803	-0.881	1.811	-36.595	-39.037	12.464	-5.547	-4.475	-0.071
8	B	7	THR	0	0.049	0.010	5.968	0.909	0.909	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.075	-0.031	8.346	0.642	0.642	0.000	0.000	0.000	0.000
10	B	9	SER	0	-0.045	-0.027	8.315	0.201	0.201	0.000	0.000	0.000	0.000
11	B	10	GLU	-1	-0.835	-0.911	7.376	-2.219	-2.219	0.000	0.000	0.000	0.000
12	B	11	ARG	1	0.905	0.931	9.941	2.063	2.063	0.000	0.000	0.000	0.000
13	B	12	LEU	0	-0.008	-0.001	13.160	0.196	0.196	0.000	0.000	0.000	0.000
14	B	13	SER	0	-0.055	-0.033	12.879	0.132	0.132	0.000	0.000	0.000	0.000
15	B	14	ALA	0	0.037	0.023	14.016	0.160	0.160	0.000	0.000	0.000	0.000
16	B	15	LEU	0	-0.069	-0.037	15.804	0.137	0.137	0.000	0.000	0.000	0.000
17	B	16	GLN	0	-0.018	-0.040	18.081	0.010	0.010	0.000	0.000	0.000	0.000
18	B	17	ASP	-1	-0.834	-0.900	16.191	-0.857	-0.857	0.000	0.000	0.000	0.000
19	B	18	LYS	1	0.951	0.976	19.547	0.662	0.662	0.000	0.000	0.000	0.000
20	B	19	ILE	0	-0.058	-0.029	21.773	0.055	0.055	0.000	0.000	0.000	0.000
21	B	20	ILE	0	0.013	0.010	21.846	0.043	0.043	0.000	0.000	0.000	0.000
22	B	21	ASP	-1	-0.858	-0.919	22.545	-0.418	-0.418	0.000	0.000	0.000	0.000
23	B	22	HIS	0	-0.080	-0.053	25.407	0.056	0.056	0.000	0.000	0.000	0.000
24	B	23	TYR	0	-0.063	-0.037	27.280	0.013	0.013	0.000	0.000	0.000	0.000
25	B	24	GLU	-1	-0.951	-0.973	26.828	-0.317	-0.317	0.000	0.000	0.000	0.000
26	B	25	ASN	0	-0.104	-0.066	28.102	0.044	0.044	0.000	0.000	0.000	0.000
27	B	26	ASP	-1	-0.874	-0.921	31.380	-0.206	-0.206	0.000	0.000	0.000	0.000
28	B	27	SER	0	-0.013	-0.014	32.709	0.026	0.026	0.000	0.000	0.000	0.000
29	B	28	LYS	1	0.865	0.918	34.555	0.198	0.198	0.000	0.000	0.000	0.000
30	B	29	ASP	-1	-0.770	-0.844	34.532	-0.220	-0.220	0.000	0.000	0.000	0.000
31	B	30	ILE	0	0.062	0.018	35.572	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	31	ASP	-1	-0.855	-0.912	33.477	-0.234	-0.234	0.000	0.000	0.000	0.000
33	B	32	SER	0	-0.063	-0.048	31.029	-0.025	-0.025	0.000	0.000	0.000	0.000
34	B	33	GLN	0	0.041	0.026	30.660	-0.045	-0.045	0.000	0.000	0.000	0.000
35	B	34	ILE	0	-0.054	-0.023	31.321	-0.024	-0.024	0.000	0.000	0.000	0.000
36	B	35	GLN	0	-0.022	-0.008	26.013	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	36	TYR	0	0.040	0.027	26.868	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	37	TRP	0	0.038	0.001	27.057	-0.056	-0.056	0.000	0.000	0.000	0.000
39	B	38	GLN	0	-0.037	-0.026	25.822	-0.038	-0.038	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.019	-0.002	21.630	-0.053	-0.053	0.000	0.000	0.000	0.000
41	B	40	ILE	0	0.029	0.033	22.801	-0.070	-0.070	0.000	0.000	0.000	0.000
42	B	41	ARG	1	0.882	0.939	24.456	0.389	0.389	0.000	0.000	0.000	0.000
43	B	42	TRP	0	-0.023	-0.012	20.122	-0.038	-0.038	0.000	0.000	0.000	0.000
44	B	43	GLU	-1	-0.760	-0.843	19.519	-0.791	-0.791	0.000	0.000	0.000	0.000
45	B	44	ASN	0	-0.076	-0.066	19.797	-0.071	-0.071	0.000	0.000	0.000	0.000
46	B	45	ALA	0	0.000	0.005	21.007	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	46	ILE	0	-0.006	0.003	14.851	-0.044	-0.044	0.000	0.000	0.000	0.000
48	B	47	PHE	0	0.019	-0.004	17.069	-0.092	-0.092	0.000	0.000	0.000	0.000
49	B	48	PHE	0	-0.052	-0.018	18.905	0.011	0.011	0.000	0.000	0.000	0.000
50	B	49	ALA	0	0.059	0.028	17.328	0.000	0.000	0.000	0.000	0.000	0.000
51	B	50	ALA	0	-0.015	-0.004	14.994	-0.066	-0.066	0.000	0.000	0.000	0.000
52	B	51	ARG	1	0.828	0.905	15.948	0.736	0.736	0.000	0.000	0.000	0.000
53	B	52	GLU	-1	-0.918	-0.971	18.932	-0.675	-0.675	0.000	0.000	0.000	0.000
54	B	53	HIS	0	-0.098	-0.048	13.061	-0.030	-0.030	0.000	0.000	0.000	0.000
55	B	54	GLY	0	0.006	0.008	14.995	-0.103	-0.103	0.000	0.000	0.000	0.000
56	B	55	ILE	0	-0.086	-0.038	11.662	-0.064	-0.064	0.000	0.000	0.000	0.000
57	B	56	GLN	0	0.009	0.003	15.027	0.045	0.045	0.000	0.000	0.000	0.000
58	B	57	THR	0	0.007	-0.006	14.737	0.011	0.011	0.000	0.000	0.000	0.000
59	B	58	LEU	0	0.009	-0.008	11.420	-0.309	-0.309	0.000	0.000	0.000	0.000
60	B	59	ASN	0	0.047	0.040	11.857	-0.118	-0.118	0.000	0.000	0.000	0.000
61	B	60	HIS	0	-0.006	-0.002	13.379	0.158	0.158	0.000	0.000	0.000	0.000
62	B	61	GLN	0	0.008	0.022	16.038	0.212	0.212	0.000	0.000	0.000	0.000
63	B	62	VAL	0	-0.009	-0.015	17.297	-0.119	-0.119	0.000	0.000	0.000	0.000
64	B	63	VAL	0	-0.002	0.015	16.428	0.036	0.036	0.000	0.000	0.000	0.000
65	B	64	PRO	0	0.029	0.029	19.448	0.068	0.068	0.000	0.000	0.000	0.000
66	B	65	ALA	0	0.027	0.023	22.777	-0.031	-0.031	0.000	0.000	0.000	0.000
67	B	66	TYR	0	0.056	0.010	22.404	0.020	0.020	0.000	0.000	0.000	0.000
68	B	67	ASN	0	0.017	-0.002	25.852	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	68	ILE	0	0.016	0.018	26.650	0.019	0.019	0.000	0.000	0.000	0.000
70	B	69	SER	0	0.045	0.024	22.953	0.002	0.002	0.000	0.000	0.000	0.000
71	B	70	LYS	1	0.958	0.971	25.373	0.454	0.454	0.000	0.000	0.000	0.000
72	B	71	SER	0	-0.020	0.006	27.852	0.026	0.026	0.000	0.000	0.000	0.000
73	B	72	LYS	1	0.923	0.946	24.341	0.616	0.616	0.000	0.000	0.000	0.000
74	B	73	ALA	0	-0.006	0.000	26.039	0.008	0.008	0.000	0.000	0.000	0.000
75	B	74	HIS	0	-0.044	-0.019	27.875	0.004	0.004	0.000	0.000	0.000	0.000
76	B	75	LYS	1	0.843	0.898	31.594	0.320	0.320	0.000	0.000	0.000	0.000
77	B	76	ALA	0	0.032	0.021	28.592	0.015	0.015	0.000	0.000	0.000	0.000
78	B	77	ILE	0	-0.082	-0.050	29.118	0.009	0.009	0.000	0.000	0.000	0.000
79	B	78	GLU	-1	-0.836	-0.916	31.905	-0.264	-0.264	0.000	0.000	0.000	0.000
80	B	79	LEU	0	0.050	0.025	33.682	0.017	0.017	0.000	0.000	0.000	0.000
81	B	80	GLN	0	-0.003	0.008	29.832	-0.013	-0.013	0.000	0.000	0.000	0.000
82	B	81	MET	0	-0.052	-0.032	33.627	0.015	0.015	0.000	0.000	0.000	0.000
83	B	82	ALA	0	0.009	0.020	36.301	0.016	0.016	0.000	0.000	0.000	0.000
84	B	83	LEU	0	0.031	0.012	34.615	0.012	0.012	0.000	0.000	0.000	0.000
85	B	84	GLN	0	0.003	-0.001	33.656	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	85	GLY	0	0.023	0.019	37.494	0.011	0.011	0.000	0.000	0.000	0.000
87	B	86	LEU	0	-0.001	0.006	40.675	0.012	0.012	0.000	0.000	0.000	0.000
88	B	87	ALA	0	-0.011	0.002	38.472	0.011	0.011	0.000	0.000	0.000	0.000
89	B	88	GLN	0	-0.074	-0.038	40.013	0.006	0.006	0.000	0.000	0.000	0.000
90	B	89	SER	0	-0.034	-0.020	42.856	0.011	0.011	0.000	0.000	0.000	0.000
91	B	90	ALA	0	-0.005	-0.020	45.383	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	91	TYR	0	-0.008	-0.018	46.023	0.004	0.004	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.811	0.913	37.484	0.190	0.190	0.000	0.000	0.000	0.000
94	B	93	THR	0	-0.009	-0.018	41.827	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	94	GLU	-1	-0.791	-0.833	43.850	-0.144	-0.144	0.000	0.000	0.000	0.000
96	B	95	ASP	-1	-0.891	-0.946	41.771	-0.168	-0.168	0.000	0.000	0.000	0.000
97	B	96	TRP	0	-0.063	-0.047	38.933	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	97	THR	0	-0.018	-0.032	37.264	-0.014	-0.014	0.000	0.000	0.000	0.000
99	B	98	LEU	0	0.054	0.028	31.140	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	99	GLN	0	-0.005	0.002	35.203	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	100	ASP	-1	-0.812	-0.878	38.291	-0.196	-0.196	0.000	0.000	0.000	0.000
102	B	101	THR	0	-0.050	-0.040	35.963	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	102	CYS	0	-0.036	0.018	35.027	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	103	GLU	-1	-0.778	-0.897	33.615	-0.329	-0.329	0.000	0.000	0.000	0.000
105	B	104	GLU	-1	-0.941	-0.970	36.231	-0.244	-0.244	0.000	0.000	0.000	0.000
106	B	105	LEU	0	0.016	0.010	38.634	0.012	0.012	0.000	0.000	0.000	0.000
107	B	106	TRP	0	-0.061	-0.031	38.429	0.014	0.014	0.000	0.000	0.000	0.000
108	B	107	ASN	0	-0.014	-0.029	37.229	0.009	0.009	0.000	0.000	0.000	0.000
109	B	108	THR	0	-0.036	-0.006	41.278	0.008	0.008	0.000	0.000	0.000	0.000
110	B	109	GLU	-1	-0.802	-0.878	44.425	-0.182	-0.182	0.000	0.000	0.000	0.000
111	B	110	PRO	0	-0.028	-0.018	47.720	0.004	0.004	0.000	0.000	0.000	0.000
112	B	111	THR	0	-0.007	-0.021	43.628	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	112	HIS	0	-0.063	-0.038	39.865	0.013	0.013	0.000	0.000	0.000	0.000
114	B	113	CYS	0	-0.034	0.003	43.331	0.007	0.007	0.000	0.000	0.000	0.000
115	B	114	PHE	0	0.012	0.005	38.762	-0.008	-0.008	0.000	0.000	0.000	0.000
116	B	115	LYS	1	0.781	0.879	43.833	0.212	0.212	0.000	0.000	0.000	0.000
117	B	116	LYS	1	0.836	0.923	43.574	0.169	0.169	0.000	0.000	0.000	0.000
118	B	117	GLY	0	0.029	0.017	47.577	0.005	0.005	0.000	0.000	0.000	0.000
119	B	118	GLY	0	0.034	0.006	49.829	0.002	0.002	0.000	0.000	0.000	0.000
120	B	119	GLN	0	-0.052	-0.032	50.799	0.004	0.004	0.000	0.000	0.000	0.000
121	B	120	THR	0	-0.015	-0.009	54.433	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	121	VAL	0	0.009	0.002	55.307	0.005	0.005	0.000	0.000	0.000	0.000
123	B	122	GLN	0	0.024	0.032	56.765	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	123	VAL	0	-0.008	-0.015	58.833	0.004	0.004	0.000	0.000	0.000	0.000
125	B	124	TYR	0	0.002	0.006	60.027	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	125	PHE	0	0.026	-0.008	58.326	0.002	0.002	0.000	0.000	0.000	0.000
127	B	126	ASP	-1	-0.789	-0.885	63.901	-0.102	-0.102	0.000	0.000	0.000	0.000
128	B	127	GLY	0	-0.020	0.007	67.263	0.003	0.003	0.000	0.000	0.000	0.000
129	B	128	ASN	0	-0.061	-0.046	64.431	0.003	0.003	0.000	0.000	0.000	0.000
130	B	129	LYS	1	0.810	0.894	64.721	0.091	0.091	0.000	0.000	0.000	0.000
131	B	130	ASP	-1	-0.887	-0.926	61.764	-0.104	-0.104	0.000	0.000	0.000	0.000
132	B	131	ASN	0	-0.038	-0.024	60.230	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	132	CYS	0	-0.050	-0.024	59.218	0.001	0.001	0.000	0.000	0.000	0.000
134	B	133	MET	0	-0.002	0.019	52.018	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	134	THR	0	-0.044	-0.036	53.354	0.006	0.006	0.000	0.000	0.000	0.000
136	B	135	TYR	0	-0.047	-0.058	52.420	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	136	VAL	0	0.005	0.008	49.406	0.003	0.003	0.000	0.000	0.000	0.000
138	B	137	ALA	0	-0.007	0.006	52.502	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	138	TRP	0	-0.014	-0.017	46.538	0.001	0.001	0.000	0.000	0.000	0.000
140	B	139	ASP	-1	-0.803	-0.892	52.124	-0.122	-0.122	0.000	0.000	0.000	0.000
141	B	140	SER	0	-0.109	-0.055	50.118	0.005	0.005	0.000	0.000	0.000	0.000
142	B	141	VAL	0	-0.005	0.003	49.060	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	142	TYR	0	-0.049	-0.079	45.815	0.007	0.007	0.000	0.000	0.000	0.000
144	B	143	TYR	0	0.035	0.011	46.362	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	144	MET	0	-0.005	0.006	44.291	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	145	THR	0	0.001	-0.023	47.004	0.002	0.002	0.000	0.000	0.000	0.000
147	B	146	ASP	-1	-0.854	-0.937	48.667	-0.151	-0.151	0.000	0.000	0.000	0.000
148	B	147	ALA	0	-0.082	-0.038	49.869	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	148	GLY	0	-0.024	-0.011	45.990	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	149	THR	0	-0.019	0.008	45.057	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	150	TRP	0	0.008	0.010	42.169	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	151	ASP	-1	-0.843	-0.930	46.776	-0.125	-0.125	0.000	0.000	0.000	0.000
153	B	152	LYS	1	0.794	0.911	49.671	0.132	0.132	0.000	0.000	0.000	0.000
154	B	153	THR	0	-0.062	-0.020	51.376	0.008	0.008	0.000	0.000	0.000	0.000
155	B	154	ALA	0	0.046	0.022	53.137	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	155	THR	0	-0.043	-0.010	53.853	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	156	CYS	0	-0.081	-0.021	56.153	0.006	0.006	0.000	0.000	0.000	0.000
158	B	157	VAL	0	0.034	0.009	58.731	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	158	SER	0	-0.046	-0.032	60.911	0.005	0.005	0.000	0.000	0.000	0.000
160	B	159	HIS	0	0.051	0.015	62.727	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	160	ARG	1	0.820	0.888	59.672	0.114	0.114	0.000	0.000	0.000	0.000
162	B	161	GLY	0	0.036	0.005	59.290	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.016	0.021	54.314	0.005	0.005	0.000	0.000	0.000	0.000
164	B	163	TYR	0	0.021	-0.002	55.995	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	164	TYR	0	0.059	0.035	50.252	0.001	0.001	0.000	0.000	0.000	0.000
166	B	165	VAL	0	-0.007	-0.001	56.010	0.001	0.001	0.000	0.000	0.000	0.000
167	B	166	LYS	1	0.837	0.916	51.149	0.143	0.143	0.000	0.000	0.000	0.000
168	B	167	GLU	-1	-0.757	-0.888	52.951	-0.135	-0.135	0.000	0.000	0.000	0.000
169	B	168	GLY	0	-0.003	0.004	56.619	0.003	0.003	0.000	0.000	0.000	0.000
170	B	169	TYR	0	-0.034	-0.015	57.281	0.005	0.005	0.000	0.000	0.000	0.000
171	B	170	ASN	0	-0.019	-0.013	57.655	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	171	THR	0	-0.005	-0.005	52.916	0.000	0.000	0.000	0.000	0.000	0.000
173	B	172	PHE	0	-0.035	-0.035	55.193	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	173	TYR	0	-0.008	-0.015	51.074	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	174	ILE	0	0.003	0.013	51.293	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	175	GLU	-1	-0.776	-0.859	54.713	-0.116	-0.116	0.000	0.000	0.000	0.000
177	B	176	PHE	0	0.024	0.002	57.087	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	177	LYS	1	0.823	0.907	59.862	0.112	0.112	0.000	0.000	0.000	0.000
179	B	178	SER	0	-0.006	-0.020	56.889	0.001	0.001	0.000	0.000	0.000	0.000
180	B	179	GLU	-1	-0.790	-0.847	54.452	-0.149	-0.149	0.000	0.000	0.000	0.000
181	B	180	CYS	0	0.012	0.023	57.893	0.001	0.001	0.000	0.000	0.000	0.000
182	B	181	GLU	-1	-0.880	-0.920	60.225	-0.112	-0.112	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.821	0.905	52.475	0.148	0.148	0.000	0.000	0.000	0.000
184	B	183	TYR	0	-0.017	-0.007	52.714	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	184	GLY	0	0.048	0.043	59.121	0.001	0.001	0.000	0.000	0.000	0.000
186	B	185	ASN	0	-0.115	-0.067	61.351	0.002	0.002	0.000	0.000	0.000	0.000
187	B	186	THR	0	0.001	-0.019	64.569	0.003	0.003	0.000	0.000	0.000	0.000
188	B	187	GLY	0	-0.027	-0.007	66.400	0.003	0.003	0.000	0.000	0.000	0.000
189	B	188	THR	0	-0.078	-0.045	67.332	0.002	0.002	0.000	0.000	0.000	0.000
190	B	189	TRP	0	-0.002	-0.026	63.439	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	190	GLU	-1	-0.830	-0.896	64.629	-0.088	-0.088	0.000	0.000	0.000	0.000
192	B	191	VAL	0	0.000	0.002	61.394	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	192	HIS	0	-0.072	-0.044	62.232	0.003	0.003	0.000	0.000	0.000	0.000
194	B	193	PHE	0	0.005	0.004	58.671	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:HIS)