FMO DATABASE

FMODB ID: YQKM2

Calculation Name: 1VRR-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VRR

Chain ID: A

ChEMBL ID:

UniProt ID: Q84AF2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2300784.664515
FMO2-HF: Nuclear repulsion	2220189.893353
FMO2-HF: Total energy	-80594.771162
FMO2-MP2: Total energy	-80832.50624

3D Structure Molmil

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:1:MET )

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

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.
-22.405	-34.341	62.925	-20.472	-30.513	-0.101

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.062

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	3	ILE	0	0.030	-0.001	3.815	-0.840	1.398	-0.015	-1.124	-1.099	0.003
4	A	4	VAL	0	-0.068	-0.022	5.927	0.016	0.016	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.895	-0.947	8.111	0.013	0.013	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.015	-0.007	10.043	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.030	-0.010	12.507	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.051	-0.067	15.928	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.027	-0.018	18.506	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.026	-0.025	21.176	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.014	-0.018	22.741	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.071	0.044	20.123	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.015	-0.003	15.193	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.822	-0.867	18.583	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.069	-0.051	21.512	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.045	0.014	16.382	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.025	-0.017	17.550	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.024	-0.003	20.325	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.069	-0.030	23.076	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.049	-0.026	19.663	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.026	0.029	18.786	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.071	0.024	17.321	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.016	-0.002	15.224	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.033	0.011	11.552	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.914	-0.942	12.335	-0.453	-0.453	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.806	-0.899	10.962	-0.508	-0.508	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.013	-0.014	9.230	-0.205	-0.205	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.051	-0.035	7.820	-0.274	-0.274	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.942	-0.983	6.296	-1.624	-1.624	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.021	-0.022	5.802	-0.925	-0.925	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.031	-0.013	2.648	-1.514	-0.527	0.416	-0.365	-1.037	-0.001
32	A	32	VAL	0	0.020	-0.006	2.131	-11.778	-11.072	7.000	-3.711	-3.996	-0.045
33	A	33	SER	0	-0.143	-0.056	2.552	2.883	3.276	1.918	-0.602	-1.709	-0.010
34	A	34	ILE	0	-0.023	0.002	2.409	-0.496	1.906	1.219	-0.997	-2.624	-0.001
35	A	35	ASP	-1	-0.804	-0.884	1.651	-8.821	-19.800	23.922	-8.565	-4.378	-0.056
36	A	36	ALA	0	0.046	-0.009	2.045	1.588	-0.241	6.863	-1.833	-3.200	0.000
37	A	37	GLU	-1	-0.911	-0.948	3.822	0.050	0.237	0.029	0.005	-0.220	0.000
38	A	38	ALA	0	-0.033	-0.009	6.981	0.128	0.128	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.078	-0.039	5.588	0.348	0.348	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.836	0.944	7.734	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.014	-0.002	9.084	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.912	0.971	11.236	-0.235	-0.235	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.876	-0.941	13.088	0.094	0.094	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.051	-0.028	15.237	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.964	0.969	16.608	-0.131	-0.131	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.898	-0.944	16.497	0.154	0.154	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.005	0.990	20.775	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.064	-0.043	20.355	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.956	0.994	14.464	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.002	0.000	18.773	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.020	0.016	20.404	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.022	0.025	14.177	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.021	0.001	12.148	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.084	-0.038	10.440	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.069	0.035	4.880	0.060	0.060	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.049	-0.028	7.462	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.030	0.016	7.384	0.196	0.196	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.014	-0.018	8.413	0.107	0.107	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.044	0.032	8.299	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.021	-0.013	2.634	-0.845	-0.193	1.002	-0.255	-1.399	0.000
61	A	61	ASN	0	-0.010	-0.010	6.177	0.249	0.249	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.955	-0.969	9.174	0.120	0.120	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.003	0.007	6.331	-0.185	-0.185	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.007	-0.021	3.862	-1.155	-0.448	0.106	-0.200	-0.612	0.000
65	A	65	LYS	1	0.903	0.961	8.349	-0.436	-0.436	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.931	-0.945	11.530	-0.356	-0.356	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.930	0.963	7.427	1.276	1.276	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.009	0.000	10.283	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.866	-0.946	12.592	0.035	0.035	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.049	-0.004	14.126	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.883	0.947	12.552	0.483	0.483	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.025	-0.007	15.857	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.101	-0.049	14.317	0.064	0.064	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.992	1.002	17.432	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.879	-0.936	19.737	0.090	0.090	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.076	-0.036	20.644	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.917	0.962	22.922	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.005	-0.002	25.552	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.004	-0.005	28.411	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.016	0.004	28.040	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.001	0.001	33.735	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.016	0.004	33.207	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.021	-0.005	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.019	0.000	39.039	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.914	-0.943	40.796	0.029	0.029	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.051	0.014	40.293	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.928	0.930	41.262	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.074	0.059	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.004	0.003	36.785	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.895	0.938	38.619	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.948	-0.965	40.733	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.040	-0.018	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.039	-0.017	35.196	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.019	-0.005	36.716	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.016	0.012	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.854	-0.929	37.047	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.003	-0.014	34.748	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.928	-0.962	37.389	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.901	-0.965	40.542	0.016	0.016	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.017	-0.026	36.012	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.948	0.976	40.262	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.938	0.983	41.758	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.004	-0.013	44.452	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.054	-0.024	40.054	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.824	-0.929	44.427	0.028	0.028	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.059	0.003	46.580	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.059	-0.048	47.945	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.067	-0.032	49.644	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.851	0.942	44.323	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.888	-0.940	41.192	0.040	0.040	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.018	0.006	40.294	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.016	-0.001	35.697	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.853	0.929	31.090	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.015	0.015	29.671	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.043	-0.051	24.382	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.020	0.038	24.127	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.027	0.002	20.414	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.028	0.006	17.710	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.917	-0.964	15.259	0.210	0.210	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.001	0.015	12.093	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.009	-0.014	16.619	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.813	0.889	16.776	0.185	0.185	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.899	-0.943	20.235	-0.098	-0.098	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.777	0.886	22.529	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.023	0.031	16.775	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.024	-0.010	18.129	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.004	0.006	11.399	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.859	-0.938	13.521	0.261	0.261	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.013	0.010	7.392	0.074	0.074	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.018	-0.010	10.037	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.003	-0.012	3.938	-0.338	-0.123	0.002	-0.029	-0.188	0.000
132	A	132	GLY	0	0.021	0.005	9.621	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.810	0.900	13.293	-0.194	-0.194	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.099	0.014	15.090	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.046	-0.009	16.012	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.009	-0.020	16.043	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.082	0.075	13.668	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.006	0.010	16.472	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.030	-0.014	19.916	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.728	-0.871	15.655	0.264	0.264	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.049	-0.033	17.011	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.063	-0.048	20.042	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.053	-0.015	22.856	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.839	0.931	18.382	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.043	0.033	16.302	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.024	0.007	21.782	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.015	0.017	25.107	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.010	-0.019	21.271	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.036	-0.003	25.060	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.022	-0.019	26.654	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.121	-0.057	28.987	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.881	-0.914	29.545	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.894	0.950	26.498	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.122	-0.010	19.977	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.746	-0.860	23.026	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.058	-0.040	18.558	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.015	-0.002	18.805	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.050	-0.030	12.364	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.815	-0.930	12.506	0.346	0.346	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.014	-0.003	6.646	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.019	-0.024	8.327	0.041	0.041	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.007	0.022	5.213	0.081	0.081	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.053	0.031	6.101	-0.140	-0.140	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.897	0.943	8.185	-0.165	-0.165	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.954	-0.996	7.720	0.136	0.136	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.093	0.075	2.734	-0.448	-0.011	0.455	-0.133	-0.758	0.000
167	A	167	SER	0	0.009	0.000	6.884	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.836	0.936	9.100	-0.117	-0.117	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.919	-0.974	8.443	0.038	0.038	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.017	0.027	5.601	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.032	-0.028	9.785	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.030	-0.018	12.903	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.083	-0.042	15.367	0.011	0.011	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.075	0.033	9.483	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.018	0.009	12.307	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.017	-0.010	10.280	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.074	0.033	9.606	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.784	-0.904	11.427	0.159	0.159	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.033	-0.021	14.279	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.850	-0.944	14.222	0.175	0.175	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.019	0.018	15.202	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.015	-0.003	16.857	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.039	-0.018	18.848	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.013	0.035	18.958	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.001	-0.001	20.488	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.829	0.912	22.862	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.118	-0.059	23.751	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.020	0.009	27.230	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.988	0.976	25.713	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.016	0.001	26.703	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.066	0.009	26.453	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.057	0.010	22.499	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	-0.002	25.361	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.006	-0.009	22.378	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.007	0.020	22.851	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.022	-0.015	18.147	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.026	0.019	13.602	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.023	0.005	13.394	0.040	0.040	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.022	0.003	7.629	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.021	-0.010	8.058	0.169	0.169	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.002	-0.007	2.627	-1.628	-1.203	2.734	-0.570	-2.589	0.005
202	A	202	ALA	0	-0.049	-0.067	3.488	-0.814	-0.163	0.025	-0.205	-0.471	-0.001
203	A	203	PRO	-1	-0.915	-0.870	1.801	3.858	-5.270	17.249	-1.888	-6.233	0.005

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