FMO DATABASE

FMODB ID: Q1M1Y

Calculation Name: 1VRR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VRR

Chain ID: A

ChEMBL ID:

UniProt ID: Q84AF2

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:

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2303112.811583
FMO2-HF: Nuclear repulsion	2222515.730749
FMO2-HF: Total energy	-80597.080835
FMO2-MP2: Total energy	-80834.801372

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: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.
-30.771	-33.455	52.239	-19.777	-29.778	-0.104

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 : -0.072 / q_NPA : -0.047

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	0.045	0.003	3.815	-1.069	1.372	-0.025	-1.239	-1.177	0.003
4	A	4	VAL	0	-0.082	-0.028	5.924	0.073	0.073	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.879	-0.946	8.153	0.018	0.018	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.013	-0.004	10.081	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.036	-0.021	12.546	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.027	-0.034	15.900	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.010	0.002	18.539	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.040	-0.029	21.016	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.021	-0.015	22.766	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.078	0.045	20.049	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.001	-0.006	15.268	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.897	18.499	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.049	-0.033	21.638	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.048	0.020	16.238	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.030	-0.021	17.101	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.023	-0.002	20.234	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.075	-0.036	22.988	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.052	-0.029	19.808	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.039	0.031	18.703	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.046	0.022	17.342	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.009	-0.002	15.120	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.029	0.018	11.442	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.902	-0.947	12.248	-0.600	-0.600	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.791	-0.881	10.982	-0.673	-0.673	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.006	-0.004	9.221	-0.255	-0.255	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.051	-0.034	7.743	-0.342	-0.342	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.856	-0.921	6.319	-1.877	-1.877	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.013	-0.015	5.813	-1.019	-1.019	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.020	-0.006	2.626	-1.835	-0.770	0.418	-0.395	-1.088	0.000
32	A	32	VAL	0	-0.002	-0.014	2.091	-13.139	-12.644	8.113	-4.201	-4.408	-0.050
33	A	33	SER	0	-0.111	-0.038	2.604	2.898	3.390	1.773	-0.563	-1.702	-0.009
34	A	34	ILE	0	-0.030	-0.006	2.484	-0.477	2.019	1.074	-0.997	-2.574	-0.002
35	A	35	ASP	-1	-0.823	-0.898	1.655	-9.424	-20.322	23.699	-8.401	-4.400	-0.055
36	A	36	ALA	0	0.049	-0.008	2.119	0.612	0.574	3.957	-1.106	-2.812	0.000
37	A	37	GLU	-1	-0.858	-0.905	3.744	0.494	0.645	0.024	0.004	-0.179	0.000
38	A	38	ALA	0	-0.022	0.003	6.956	0.080	0.080	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.064	-0.035	6.209	0.255	0.255	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.743	0.869	8.374	-0.345	-0.345	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.020	0.003	9.537	-0.086	-0.086	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.909	0.972	12.129	-0.393	-0.393	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.878	-0.941	13.947	0.203	0.203	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.060	-0.042	15.824	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.962	0.968	17.252	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.799	-0.866	16.654	0.272	0.272	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.014	0.990	21.219	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.056	-0.038	20.776	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.867	0.940	14.590	-0.288	-0.288	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.023	-0.012	19.282	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.025	0.019	20.920	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.034	0.032	14.585	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.009	-0.008	12.718	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.065	-0.023	11.016	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.050	0.003	5.943	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.042	-0.029	8.255	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.024	0.013	7.808	0.234	0.234	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.013	-0.008	8.867	0.076	0.076	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.056	0.039	9.183	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.018	-0.011	3.178	-0.647	-0.213	0.979	-0.226	-1.186	0.001
61	A	61	ASN	0	-0.050	-0.035	6.477	-0.022	0.026	-0.001	-0.001	-0.045	0.000
62	A	62	GLU	-1	-0.933	-0.958	9.175	0.106	0.106	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.006	0.001	6.342	-0.212	-0.212	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.003	-0.020	3.861	-1.072	-0.433	0.096	-0.177	-0.559	0.000
65	A	65	LYS	1	0.815	0.902	8.333	-0.340	-0.340	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.901	-0.938	11.267	-0.675	-0.675	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.890	0.945	7.101	2.031	2.031	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.005	-0.002	10.152	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.851	-0.931	12.574	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.045	-0.005	14.131	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.796	0.888	11.943	0.769	0.769	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.016	-0.006	15.824	0.017	0.017	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.096	-0.053	14.307	0.081	0.081	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.978	0.995	17.402	0.062	0.062	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.845	-0.907	19.699	0.051	0.051	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.075	-0.037	20.611	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.920	0.953	22.886	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.006	-0.005	25.517	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.003	-0.002	28.319	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.014	0.004	27.666	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.051	-0.036	33.366	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.022	-0.002	32.825	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.021	-0.017	36.031	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.018	0.004	38.596	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.868	-0.922	40.375	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.070	0.015	39.772	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.870	0.916	40.758	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.029	0.037	42.617	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.020	0.020	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.905	0.945	38.202	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.913	-0.951	40.279	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.015	-0.018	39.826	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.043	-0.014	34.843	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.012	-0.001	36.367	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.025	0.005	38.695	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.849	-0.925	36.855	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.016	-0.004	34.603	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.825	-0.901	37.237	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.796	-0.889	40.440	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.016	-0.015	35.473	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.876	0.932	39.905	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.825	0.907	41.440	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.002	-0.010	44.001	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.054	-0.021	39.639	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.819	-0.925	43.755	0.024	0.024	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.044	0.005	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.073	-0.054	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.066	-0.033	49.316	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.821	0.925	43.961	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.897	-0.945	40.778	0.041	0.041	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.018	0.009	39.981	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.006	0.005	35.462	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.859	0.924	30.904	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.013	0.012	29.398	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.049	-0.049	24.140	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.000	0.022	23.185	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.025	-0.024	20.134	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.019	-0.018	17.528	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.848	-0.929	15.497	0.129	0.129	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.005	0.018	11.863	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.022	-0.021	16.578	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.806	0.891	16.527	0.310	0.310	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.884	-0.946	20.187	-0.174	-0.174	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.756	0.850	22.466	0.051	0.051	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.027	0.027	16.735	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.023	-0.003	18.037	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.012	0.004	11.350	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.798	-0.882	13.213	0.215	0.215	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.006	0.014	7.065	0.060	0.060	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.003	-0.011	9.493	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.005	-0.017	3.790	-0.311	-0.075	0.001	-0.037	-0.199	0.000
132	A	132	GLY	0	0.029	0.013	9.388	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.838	0.917	13.121	-0.233	-0.233	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.110	0.026	14.575	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.036	-0.009	15.541	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.035	-0.028	15.644	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.069	0.064	13.312	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.008	0.014	16.031	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.022	-0.006	19.424	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.735	-0.860	15.549	0.235	0.235	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.040	-0.025	16.514	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.047	-0.042	19.768	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.048	-0.014	22.463	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.785	0.883	17.418	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.023	0.014	16.033	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.024	0.002	21.517	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.024	0.021	24.855	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.027	-0.018	21.290	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.040	0.003	24.862	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.006	-0.013	26.543	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.136	-0.073	28.860	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.864	-0.910	29.411	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.881	0.947	26.425	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.091	-0.003	19.917	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.762	-0.845	22.953	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.048	-0.033	18.537	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.009	0.002	18.737	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.048	-0.035	12.309	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.798	-0.913	12.344	0.309	0.309	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.013	-0.007	6.465	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.011	-0.014	8.102	0.076	0.076	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.010	0.019	4.858	0.054	0.054	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.036	0.026	5.979	-0.131	-0.131	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.873	0.931	8.188	-0.224	-0.224	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.849	-0.912	7.495	0.405	0.405	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.034	0.036	2.531	-0.345	-0.284	1.200	-0.188	-1.073	0.000
167	A	167	SER	0	0.026	0.011	6.785	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.858	0.943	8.896	-0.309	-0.309	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.888	-0.931	8.537	0.363	0.363	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.009	0.028	6.395	0.036	0.036	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.009	-0.037	10.100	-0.061	-0.061	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.051	-0.027	13.001	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.029	-0.015	15.423	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.013	0.011	9.270	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.019	0.024	11.970	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.008	-0.017	10.056	0.042	0.042	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.051	0.017	9.565	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.746	-0.880	11.443	0.246	0.246	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.031	-0.013	14.227	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.834	-0.929	14.066	0.199	0.199	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.023	0.019	15.029	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.021	-0.006	16.778	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.056	-0.031	18.521	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.022	0.032	18.925	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.001	-0.003	20.389	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.822	0.906	22.729	-0.108	-0.108	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.099	-0.047	23.955	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.023	0.012	27.186	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.986	0.973	25.450	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.020	0.005	26.492	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.069	0.006	26.336	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.052	0.015	22.397	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.017	-0.006	25.258	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.013	-0.004	22.547	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.023	0.029	22.638	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.031	-0.017	17.907	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.019	0.015	13.687	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.024	0.005	13.211	0.033	0.033	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.020	0.005	7.808	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.029	0.001	7.872	0.168	0.168	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.019	0.012	2.732	-1.676	-1.221	2.832	-0.559	-2.728	0.004
202	A	202	ALA	0	0.012	-0.029	3.358	-1.066	-0.113	0.100	-0.330	-0.724	-0.002
203	A	203	PRO	0	-0.076	0.015	2.006	-0.684	-2.398	7.999	-1.361	-4.924	0.006

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