FMO DATABASE

FMODB ID: G6Q41

Calculation Name: 1EIA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EIA

Chain ID: A

ChEMBL ID:

UniProt ID: P69732

Base Structure: X-ray

Registration Date: 2023-06-21

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2183679.09496
FMO2-HF: Nuclear repulsion	2100324.599782
FMO2-HF: Total energy	-83354.495178
FMO2-MP2: Total energy	-83594.503015

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:16:THR)

Summations of interaction energy for fragment #1(A:16:THR)

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.
-6.628	-2.745	0.123	-1.966	-2.039	-0.002

Interaction energy analysis for fragmet #1(A:16:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.009

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	18	ARG	1	0.877	0.912	2.937	-3.146	-0.011	0.089	-1.810	-1.414	-0.002
4	A	19	GLY	0	-0.003	-0.002	5.724	0.559	0.559	0.000	0.000	0.000	0.000
5	A	20	TYR	0	-0.012	-0.012	3.880	0.692	1.033	0.001	-0.040	-0.301	0.000
6	A	21	THR	0	0.078	0.040	6.039	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	22	THR	0	0.043	0.024	8.794	0.112	0.112	0.000	0.000	0.000	0.000
8	A	23	TRP	0	-0.057	-0.020	8.265	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	24	VAL	0	0.030	0.004	8.681	0.019	0.019	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.039	0.007	11.391	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.013	-0.003	14.438	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.042	-0.014	12.202	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	28	GLN	0	-0.023	-0.006	15.578	0.040	0.040	0.000	0.000	0.000	0.000
14	A	29	THR	0	-0.051	0.003	17.337	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	30	ASN	0	0.005	-0.015	20.152	0.031	0.031	0.000	0.000	0.000	0.000
16	A	31	GLY	0	0.006	-0.001	18.170	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	32	LEU	0	0.061	0.049	14.240	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.044	-0.003	17.313	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	34	ASN	0	0.011	-0.008	19.867	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.864	-0.936	20.128	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	36	ALA	0	-0.010	0.016	19.436	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	37	SER	0	0.035	-0.013	15.661	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	38	GLN	0	0.013	0.019	16.110	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	39	ASN	0	-0.006	-0.018	17.772	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.040	-0.006	12.714	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	41	PHE	0	0.018	-0.005	11.092	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	42	GLY	0	-0.007	0.022	14.155	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	43	ILE	0	-0.021	-0.024	14.769	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.026	-0.022	9.520	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.060	-0.050	11.546	-0.214	-0.214	0.000	0.000	0.000	0.000
31	A	46	VAL	0	-0.008	-0.011	12.586	0.004	0.004	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.850	-0.935	13.447	-1.093	-1.093	0.000	0.000	0.000	0.000
33	A	48	CYS	0	-0.106	-0.016	9.005	-0.235	-0.235	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.080	0.034	8.467	0.213	0.213	0.000	0.000	0.000	0.000
35	A	50	SER	0	0.036	-0.018	9.663	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.835	-0.869	5.523	-1.110	-1.110	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.800	-0.880	4.908	-4.000	-4.000	0.000	0.000	0.000	0.000
38	A	53	MET	0	-0.010	0.004	5.990	0.034	0.034	0.000	0.000	0.000	0.000
39	A	54	ASN	0	0.030	0.027	8.097	0.337	0.337	0.000	0.000	0.000	0.000
40	A	55	ALA	0	0.012	0.007	3.303	0.112	0.419	0.034	-0.105	-0.236	0.000
41	A	56	PHE	0	0.004	-0.012	5.408	0.771	0.771	0.000	0.000	0.000	0.000
42	A	57	LEU	0	0.007	0.004	7.167	0.385	0.385	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.911	-0.955	7.112	0.964	0.964	0.000	0.000	0.000	0.000
44	A	59	VAL	0	-0.049	-0.015	4.337	0.175	0.275	-0.001	-0.011	-0.088	0.000
45	A	60	VAL	0	-0.058	-0.017	7.416	-0.126	-0.126	0.000	0.000	0.000	0.000
46	A	61	PRO	0	0.017	-0.002	10.948	0.031	0.031	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.035	0.031	13.233	0.011	0.011	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.049	-0.011	16.246	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.011	0.006	18.065	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.026	0.011	18.973	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	66	GLN	0	0.054	0.012	19.209	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	67	LYS	1	0.886	0.920	11.421	-0.719	-0.719	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.033	-0.011	17.424	0.010	0.010	0.000	0.000	0.000	0.000
54	A	69	ILE	0	0.001	0.027	19.999	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.026	-0.015	15.076	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.013	-0.016	14.240	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.808	-0.901	18.196	0.109	0.109	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.074	-0.033	21.444	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	74	ILE	0	0.019	-0.006	15.767	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	75	ASP	-1	-0.781	-0.862	20.015	0.029	0.029	0.000	0.000	0.000	0.000
61	A	76	LYS	1	0.900	0.963	21.730	0.019	0.019	0.000	0.000	0.000	0.000
62	A	77	ILE	0	-0.053	-0.022	21.917	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	78	ALA	0	-0.007	-0.005	20.528	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	79	ASP	-1	-0.874	-0.944	22.655	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	80	ASP	-1	-0.897	-0.904	25.751	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	81	TRP	0	-0.021	-0.025	24.284	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.746	-0.891	24.530	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	83	ASN	0	-0.102	-0.051	27.264	0.008	0.008	0.000	0.000	0.000	0.000
69	A	84	ARG	1	0.794	0.876	29.566	0.082	0.082	0.000	0.000	0.000	0.000
70	A	85	HIS	1	0.788	0.895	27.761	0.133	0.133	0.000	0.000	0.000	0.000
71	A	86	PRO	0	0.043	0.048	28.628	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.020	-0.028	26.573	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	88	PRO	0	0.029	0.018	28.833	0.001	0.001	0.000	0.000	0.000	0.000
74	A	89	ASN	0	-0.036	-0.031	30.626	0.000	0.000	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.016	0.030	25.471	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	91	PRO	0	-0.009	-0.001	23.693	0.014	0.014	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.033	0.001	21.431	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.007	-0.015	18.568	0.003	0.003	0.000	0.000	0.000	0.000
79	A	94	ALA	0	-0.024	0.002	18.409	0.005	0.005	0.000	0.000	0.000	0.000
80	A	95	PRO	0	0.016	0.008	20.322	0.003	0.003	0.000	0.000	0.000	0.000
81	A	96	PRO	0	0.028	0.019	20.762	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	97	GLN	0	0.019	0.003	21.788	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	98	GLY	0	0.039	0.025	25.037	0.019	0.019	0.000	0.000	0.000	0.000
84	A	99	PRO	0	-0.011	-0.012	24.388	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	100	ILE	0	0.021	0.021	18.808	0.022	0.022	0.000	0.000	0.000	0.000
86	A	101	PRO	0	0.008	0.005	22.951	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	102	MET	0	0.021	0.006	21.583	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	103	THR	0	0.031	0.019	22.285	0.006	0.006	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.061	0.015	20.978	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.854	0.927	18.252	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	106	PHE	0	-0.015	-0.016	17.125	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.029	0.045	16.546	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	108	ARG	1	0.824	0.901	14.554	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	109	GLY	0	-0.027	-0.037	12.824	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.021	0.020	12.527	0.018	0.018	0.000	0.000	0.000	0.000
96	A	111	GLY	0	-0.021	0.011	14.249	0.006	0.006	0.000	0.000	0.000	0.000
97	A	112	VAL	0	-0.070	-0.045	14.119	0.003	0.003	0.000	0.000	0.000	0.000
98	A	113	PRO	0	0.052	0.044	12.852	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.880	0.888	5.314	0.934	0.934	0.000	0.000	0.000	0.000
100	A	115	GLU	-1	-0.879	-0.948	11.088	-0.568	-0.568	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.773	0.834	14.042	0.278	0.278	0.000	0.000	0.000	0.000
102	A	117	GLN	0	-0.043	-0.024	10.669	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	118	MET	0	-0.035	-0.027	9.336	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.845	-0.868	14.223	-0.366	-0.366	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.099	0.028	17.856	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	121	ALA	0	-0.059	-0.021	20.264	0.016	0.016	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.009	0.002	13.493	0.036	0.036	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.831	-0.895	17.732	-0.657	-0.657	0.000	0.000	0.000	0.000
109	A	124	GLN	0	-0.005	-0.010	18.503	0.004	0.004	0.000	0.000	0.000	0.000
110	A	125	PHE	0	-0.007	0.005	17.340	0.016	0.016	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.826	0.898	13.726	0.927	0.927	0.000	0.000	0.000	0.000
112	A	127	GLN	0	0.005	0.000	15.438	0.028	0.028	0.000	0.000	0.000	0.000
113	A	128	THR	0	-0.030	-0.020	18.023	0.042	0.042	0.000	0.000	0.000	0.000
114	A	129	TYR	0	-0.025	-0.020	12.067	0.062	0.062	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.911	0.961	14.605	0.616	0.616	0.000	0.000	0.000	0.000
116	A	131	GLN	0	-0.013	-0.005	16.162	0.003	0.003	0.000	0.000	0.000	0.000
117	A	132	TRP	0	0.058	0.031	18.326	0.035	0.035	0.000	0.000	0.000	0.000
118	A	133	ILE	0	0.019	0.012	12.948	0.055	0.055	0.000	0.000	0.000	0.000
119	A	134	ILE	0	-0.015	0.008	17.273	0.054	0.054	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.895	-0.969	19.312	-0.153	-0.153	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.038	-0.015	18.910	0.031	0.031	0.000	0.000	0.000	0.000
122	A	137	MET	0	-0.008	-0.022	15.478	0.048	0.048	0.000	0.000	0.000	0.000
123	A	138	SER	0	-0.022	0.005	20.008	0.027	0.027	0.000	0.000	0.000	0.000
124	A	139	GLU	-1	-0.847	-0.918	23.477	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.028	0.003	22.388	0.018	0.018	0.000	0.000	0.000	0.000
126	A	141	ILE	0	-0.009	-0.010	21.086	0.018	0.018	0.000	0.000	0.000	0.000
127	A	142	LYS	1	0.808	0.887	24.423	0.048	0.048	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.036	-0.008	26.314	0.007	0.007	0.000	0.000	0.000	0.000
129	A	144	MET	0	-0.028	-0.020	24.012	0.017	0.017	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.017	0.030	27.353	0.004	0.004	0.000	0.000	0.000	0.000
131	A	146	GLY	0	0.014	0.010	29.814	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.800	0.900	29.017	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	148	PRO	0	-0.016	-0.007	30.248	0.007	0.007	0.000	0.000	0.000	0.000
134	A	149	LYS	1	0.971	0.986	26.948	-0.136	-0.136	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.022	0.005	31.971	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	151	GLN	0	0.035	0.008	27.739	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	152	ASN	0	-0.045	-0.011	29.530	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.010	0.013	32.860	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.984	0.994	35.296	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	GLN	0	0.029	0.024	37.605	0.001	0.001	0.000	0.000	0.000	0.000
141	A	156	GLY	0	0.003	-0.011	41.145	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	157	ALA	0	0.028	-0.001	43.347	0.001	0.001	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.888	0.941	44.922	0.004	0.004	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.735	-0.818	43.675	0.024	0.024	0.000	0.000	0.000	0.000
145	A	160	PRO	0	0.023	0.022	46.730	0.000	0.000	0.000	0.000	0.000	0.000
146	A	161	TYR	0	0.039	0.003	41.244	0.004	0.004	0.000	0.000	0.000	0.000
147	A	162	PRO	0	0.038	0.001	45.169	0.003	0.003	0.000	0.000	0.000	0.000
148	A	163	GLU	-1	-0.860	-0.926	46.489	0.025	0.025	0.000	0.000	0.000	0.000
149	A	164	PHE	0	-0.069	-0.029	38.288	0.003	0.003	0.000	0.000	0.000	0.000
150	A	165	VAL	0	0.004	-0.006	41.938	0.005	0.005	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.895	-0.926	42.165	0.051	0.051	0.000	0.000	0.000	0.000
152	A	167	ARG	1	0.776	0.856	40.360	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	168	LEU	0	-0.020	-0.006	35.518	0.006	0.006	0.000	0.000	0.000	0.000
154	A	169	LEU	0	0.020	0.005	38.027	0.009	0.009	0.000	0.000	0.000	0.000
155	A	170	SER	0	-0.042	-0.022	39.812	0.006	0.006	0.000	0.000	0.000	0.000
156	A	171	GLN	0	-0.061	-0.042	34.403	0.002	0.002	0.000	0.000	0.000	0.000
157	A	172	ILE	0	0.000	-0.007	34.172	0.009	0.009	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.945	0.990	35.614	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	174	SER	0	0.057	0.030	37.168	0.007	0.007	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.833	-0.917	31.429	0.113	0.113	0.000	0.000	0.000	0.000
161	A	176	GLY	0	-0.103	-0.047	32.641	0.012	0.012	0.000	0.000	0.000	0.000
162	A	177	HIS	1	0.779	0.893	30.328	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	178	PRO	0	0.061	0.044	30.268	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	179	GLN	0	0.100	0.012	33.051	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.909	-0.944	31.986	0.182	0.182	0.000	0.000	0.000	0.000
166	A	181	ILE	0	0.011	0.001	26.612	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	182	SER	0	0.008	-0.003	31.016	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	183	LYS	1	0.840	0.914	34.145	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	184	PHE	0	0.051	0.021	27.765	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.008	0.009	29.138	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	186	THR	0	0.041	0.022	32.653	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.845	-0.884	34.950	0.077	0.077	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.013	-0.037	30.810	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	189	LEU	0	-0.018	-0.011	30.925	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	190	THR	0	-0.021	-0.026	34.675	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	191	ILE	0	0.058	0.037	36.024	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	192	GLN	0	-0.010	-0.021	29.776	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	193	ASN	0	-0.086	-0.043	32.932	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.040	0.025	35.967	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	195	ASN	0	-0.027	-0.024	38.596	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.892	-0.966	38.716	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	197	GLU	-1	-0.918	-0.963	41.064	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	198	CYS	0	-0.070	-0.021	42.837	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.857	0.928	36.546	0.002	0.002	0.000	0.000	0.000	0.000
185	A	200	ASN	0	-0.065	-0.033	40.583	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	ALA	0	0.009	0.019	42.192	0.000	0.000	0.000	0.000	0.000	0.000
187	A	202	MET	0	0.029	0.006	40.360	0.003	0.003	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.904	0.973	37.789	0.008	0.008	0.000	0.000	0.000	0.000
189	A	204	HIS	0	-0.055	-0.030	41.012	0.001	0.001	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.035	-0.008	41.441	0.002	0.002	0.000	0.000	0.000	0.000
191	A	206	ARG	1	0.847	0.917	35.150	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	207	PRO	0	-0.038	-0.029	33.482	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLU	-1	-0.837	-0.918	35.211	0.071	0.071	0.000	0.000	0.000	0.000
194	A	209	ASP	-1	-0.833	-0.880	38.045	0.047	0.047	0.000	0.000	0.000	0.000
195	A	210	THR	0	-0.052	-0.077	41.433	0.002	0.002	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.006	-0.015	42.090	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	212	GLU	-1	-0.921	-0.954	44.191	0.035	0.035	0.000	0.000	0.000	0.000
198	A	213	GLU	-1	-0.816	-0.877	45.440	0.039	0.039	0.000	0.000	0.000	0.000
199	A	214	LYS	1	0.799	0.894	38.877	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.028	-0.028	44.846	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	216	TYR	0	-0.016	0.001	47.488	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	217	ALA	0	-0.016	-0.010	46.173	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	219	ARG	1	0.853	0.935	47.963	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	220	ASP	-1	-0.896	-0.945	51.311	0.011	0.011	0.000	0.000	0.000	0.000
205	A	221	ILE	0	-0.011	0.011	46.958	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	222	GLY	0	-0.030	-0.010	50.087	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:THR)