FMO DATABASE

FMODB ID: 3N56L

Calculation Name: 2ICW-G-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ICW

Chain ID: G

ChEMBL ID:

UniProt ID: P01903

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2603675.465846
FMO2-HF: Nuclear repulsion	2516127.60028
FMO2-HF: Total energy	-87547.865566
FMO2-MP2: Total energy	-87807.247824

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(G:1:MET )

Summations of interaction energy for fragment #1(G: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.
-28.762	-16.82	17.757	-9.46	-20.237	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / 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	G	3	LEU	0	-0.005	0.009	3.291	-3.815	-0.907	0.072	-1.272	-1.707	-0.002
4	G	4	ARG	1	0.914	0.970	5.170	2.001	2.125	0.000	-0.012	-0.112	0.000
5	G	5	VAL	0	-0.037	-0.017	7.675	0.355	0.355	0.000	0.000	0.000	0.000
6	G	6	GLU	-1	-0.856	-0.943	7.211	-1.202	-1.202	0.000	0.000	0.000	0.000
7	G	7	ASN	0	-0.033	-0.008	8.993	0.068	0.068	0.000	0.000	0.000	0.000
8	G	8	PRO	0	-0.042	-0.005	8.897	0.073	0.073	0.000	0.000	0.000	0.000
9	G	9	LYS	1	0.952	0.983	11.930	0.270	0.270	0.000	0.000	0.000	0.000
10	G	10	LYS	1	0.962	0.971	14.258	-0.066	-0.066	0.000	0.000	0.000	0.000
11	G	11	ALA	0	-0.007	0.017	13.275	-0.029	-0.029	0.000	0.000	0.000	0.000
12	G	12	GLN	0	-0.051	-0.029	15.332	0.051	0.051	0.000	0.000	0.000	0.000
13	G	13	LYS	1	0.957	0.990	16.512	-0.112	-0.112	0.000	0.000	0.000	0.000
14	G	14	HIS	0	0.013	-0.007	18.852	0.010	0.010	0.000	0.000	0.000	0.000
15	G	15	PHE	0	-0.065	-0.033	20.225	0.010	0.010	0.000	0.000	0.000	0.000
16	G	16	VAL	0	0.059	0.041	19.559	0.001	0.001	0.000	0.000	0.000	0.000
17	G	17	GLN	0	0.024	0.002	17.338	-0.015	-0.015	0.000	0.000	0.000	0.000
18	G	18	ASN	0	-0.023	-0.019	18.923	-0.001	-0.001	0.000	0.000	0.000	0.000
19	G	19	LEU	0	-0.018	0.009	21.883	-0.002	-0.002	0.000	0.000	0.000	0.000
20	G	20	ASN	0	0.024	0.000	21.918	-0.009	-0.009	0.000	0.000	0.000	0.000
21	G	21	ASN	0	-0.039	-0.026	24.142	-0.006	-0.006	0.000	0.000	0.000	0.000
22	G	22	VAL	0	0.048	0.030	21.055	0.002	0.002	0.000	0.000	0.000	0.000
23	G	23	VAL	0	-0.069	-0.023	21.101	-0.011	-0.011	0.000	0.000	0.000	0.000
24	G	24	PHE	0	0.046	0.023	23.907	0.008	0.008	0.000	0.000	0.000	0.000
25	G	25	THR	0	0.018	0.007	26.551	-0.011	-0.011	0.000	0.000	0.000	0.000
26	G	26	ASN	0	0.049	-0.001	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
27	G	27	LYS	1	0.914	0.984	30.496	0.078	0.078	0.000	0.000	0.000	0.000
28	G	28	GLU	-1	-0.802	-0.893	29.857	-0.090	-0.090	0.000	0.000	0.000	0.000
29	G	29	LEU	0	-0.020	-0.010	26.550	0.000	0.000	0.000	0.000	0.000	0.000
30	G	30	GLU	-1	-0.930	-0.980	31.113	-0.112	-0.112	0.000	0.000	0.000	0.000
31	G	31	ASP	-1	-0.923	-0.962	34.311	-0.074	-0.074	0.000	0.000	0.000	0.000
32	G	32	ILE	0	-0.037	-0.013	30.987	0.003	0.003	0.000	0.000	0.000	0.000
33	G	33	TYR	0	0.007	-0.018	28.495	-0.001	-0.001	0.000	0.000	0.000	0.000
34	G	34	ASN	0	-0.021	-0.002	35.225	0.000	0.000	0.000	0.000	0.000	0.000
35	G	35	LEU	0	-0.010	0.001	36.918	0.005	0.005	0.000	0.000	0.000	0.000
36	G	36	SER	0	-0.082	-0.041	36.825	0.001	0.001	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.104	-0.052	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.962	0.985	41.921	0.071	0.071	0.000	0.000	0.000	0.000
39	G	39	GLU	-1	-0.880	-0.937	42.131	-0.085	-0.085	0.000	0.000	0.000	0.000
40	G	40	GLU	-1	-0.867	-0.954	42.370	-0.077	-0.077	0.000	0.000	0.000	0.000
41	G	41	THR	0	-0.045	-0.039	37.648	-0.004	-0.004	0.000	0.000	0.000	0.000
42	G	42	LYS	1	0.922	0.954	37.713	0.074	0.074	0.000	0.000	0.000	0.000
43	G	43	GLU	-1	-0.949	-0.958	36.206	-0.118	-0.118	0.000	0.000	0.000	0.000
44	G	44	VAL	0	0.070	0.001	33.187	-0.009	-0.009	0.000	0.000	0.000	0.000
45	G	45	LEU	0	0.023	0.018	32.838	-0.011	-0.011	0.000	0.000	0.000	0.000
46	G	46	LYS	1	0.938	0.970	32.332	0.106	0.106	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.007	0.019	29.759	-0.012	-0.012	0.000	0.000	0.000	0.000
48	G	48	PHE	0	0.010	0.001	28.247	-0.016	-0.016	0.000	0.000	0.000	0.000
49	G	49	LYS	1	0.951	0.975	27.703	0.109	0.109	0.000	0.000	0.000	0.000
50	G	50	LEU	0	-0.021	-0.004	25.960	-0.012	-0.012	0.000	0.000	0.000	0.000
51	G	51	LYS	1	0.846	0.906	21.492	0.275	0.275	0.000	0.000	0.000	0.000
52	G	52	VAL	0	0.036	0.037	22.778	-0.022	-0.022	0.000	0.000	0.000	0.000
53	G	53	ASN	0	0.006	0.002	22.704	-0.012	-0.012	0.000	0.000	0.000	0.000
54	G	54	GLN	0	0.008	0.012	18.237	0.015	0.015	0.000	0.000	0.000	0.000
55	G	55	PHE	0	0.016	-0.002	18.469	-0.046	-0.046	0.000	0.000	0.000	0.000
56	G	56	TYR	0	-0.008	-0.038	18.184	-0.025	-0.025	0.000	0.000	0.000	0.000
57	G	57	ARG	1	0.913	0.957	17.147	0.305	0.305	0.000	0.000	0.000	0.000
58	G	58	HIS	0	-0.036	-0.019	12.262	-0.015	-0.015	0.000	0.000	0.000	0.000
59	G	59	ALA	0	-0.002	-0.013	13.367	-0.059	-0.059	0.000	0.000	0.000	0.000
60	G	60	PHE	0	-0.001	-0.039	13.609	-0.013	-0.013	0.000	0.000	0.000	0.000
61	G	61	GLY	0	0.023	0.019	12.457	-0.003	-0.003	0.000	0.000	0.000	0.000
62	G	62	ILE	0	0.005	0.005	8.849	-0.107	-0.107	0.000	0.000	0.000	0.000
63	G	63	VAL	0	-0.012	0.020	9.127	0.021	0.021	0.000	0.000	0.000	0.000
64	G	64	ASN	0	-0.058	-0.051	11.118	0.122	0.122	0.000	0.000	0.000	0.000
65	G	65	ASP	-1	-0.797	-0.905	6.379	-1.006	-1.006	0.000	0.000	0.000	0.000
66	G	66	TYR	0	-0.026	-0.030	2.283	-0.811	-0.497	0.975	-0.208	-1.081	-0.001
67	G	67	ASN	0	-0.106	-0.036	6.810	0.295	0.295	0.000	0.000	0.000	0.000
68	G	68	GLY	0	0.018	0.000	8.190	0.054	0.054	0.000	0.000	0.000	0.000
69	G	69	LEU	0	-0.066	-0.017	5.586	0.177	0.177	0.000	0.000	0.000	0.000
70	G	70	LEU	0	0.061	0.003	8.146	-0.176	-0.176	0.000	0.000	0.000	0.000
71	G	71	GLU	-1	-0.936	-0.968	10.777	0.266	0.266	0.000	0.000	0.000	0.000
72	G	72	TYR	0	0.008	0.014	9.507	-0.092	-0.092	0.000	0.000	0.000	0.000
73	G	73	LYS	1	0.953	0.982	11.068	-0.035	-0.035	0.000	0.000	0.000	0.000
74	G	74	GLU	-1	-0.802	-0.905	14.555	-0.057	-0.057	0.000	0.000	0.000	0.000
75	G	75	ILE	0	0.003	0.007	10.060	-0.020	-0.020	0.000	0.000	0.000	0.000
76	G	76	PHE	0	-0.012	-0.004	14.078	-0.029	-0.029	0.000	0.000	0.000	0.000
77	G	77	ASN	0	0.014	-0.026	15.370	-0.021	-0.021	0.000	0.000	0.000	0.000
78	G	78	MET	0	-0.026	-0.003	17.329	0.006	0.006	0.000	0.000	0.000	0.000
79	G	79	MET	0	-0.062	0.011	13.914	-0.013	-0.013	0.000	0.000	0.000	0.000
80	G	80	PHE	0	0.047	0.003	18.645	0.003	0.003	0.000	0.000	0.000	0.000
81	G	81	LEU	0	-0.007	0.008	21.579	0.013	0.013	0.000	0.000	0.000	0.000
82	G	82	LYS	1	0.922	0.961	18.572	0.190	0.190	0.000	0.000	0.000	0.000
83	G	83	LEU	0	-0.001	0.018	22.749	0.006	0.006	0.000	0.000	0.000	0.000
84	G	84	SER	0	0.012	-0.003	24.546	0.009	0.009	0.000	0.000	0.000	0.000
85	G	85	VAL	0	-0.016	0.008	26.869	0.007	0.007	0.000	0.000	0.000	0.000
86	G	86	VAL	0	-0.026	-0.006	25.660	0.005	0.005	0.000	0.000	0.000	0.000
87	G	87	PHE	0	0.012	-0.009	27.283	0.004	0.004	0.000	0.000	0.000	0.000
88	G	88	ASP	-1	-0.899	-0.956	30.666	-0.075	-0.075	0.000	0.000	0.000	0.000
89	G	89	THR	0	-0.034	-0.010	32.156	0.008	0.008	0.000	0.000	0.000	0.000
90	G	90	GLN	0	0.039	0.026	31.848	-0.002	-0.002	0.000	0.000	0.000	0.000
91	G	91	ARG	1	0.866	0.924	31.758	0.091	0.091	0.000	0.000	0.000	0.000
92	G	92	LYS	1	0.903	0.959	36.477	0.072	0.072	0.000	0.000	0.000	0.000
93	G	93	GLU	-1	-0.877	-0.931	36.482	-0.073	-0.073	0.000	0.000	0.000	0.000
94	G	94	ALA	0	0.018	0.022	37.055	-0.005	-0.005	0.000	0.000	0.000	0.000
95	G	95	ASN	0	0.027	0.012	38.125	-0.006	-0.006	0.000	0.000	0.000	0.000
96	G	96	ASN	0	-0.025	0.011	37.831	-0.002	-0.002	0.000	0.000	0.000	0.000
97	G	97	VAL	0	0.079	0.017	36.806	-0.006	-0.006	0.000	0.000	0.000	0.000
98	G	98	GLU	-1	-0.822	-0.921	35.229	-0.115	-0.115	0.000	0.000	0.000	0.000
99	G	99	GLN	0	0.000	0.002	33.076	-0.012	-0.012	0.000	0.000	0.000	0.000
100	G	100	ILE	0	-0.008	-0.003	32.170	-0.008	-0.008	0.000	0.000	0.000	0.000
101	G	101	LYS	1	0.898	0.953	30.776	0.105	0.105	0.000	0.000	0.000	0.000
102	G	102	ARG	1	0.899	0.957	26.315	0.139	0.139	0.000	0.000	0.000	0.000
103	G	103	ASN	0	0.063	0.005	28.122	-0.011	-0.011	0.000	0.000	0.000	0.000
104	G	104	ILE	0	-0.033	-0.005	25.544	-0.015	-0.015	0.000	0.000	0.000	0.000
105	G	105	ALA	0	0.000	0.001	24.582	-0.019	-0.019	0.000	0.000	0.000	0.000
106	G	106	ILE	0	-0.016	0.001	23.582	-0.016	-0.016	0.000	0.000	0.000	0.000
107	G	107	LEU	0	0.012	0.001	22.261	-0.014	-0.014	0.000	0.000	0.000	0.000
108	G	108	ASP	-1	-0.818	-0.908	19.747	-0.329	-0.329	0.000	0.000	0.000	0.000
109	G	109	GLU	-1	-0.890	-0.942	18.472	-0.232	-0.232	0.000	0.000	0.000	0.000
110	G	110	ILE	0	-0.068	-0.024	18.354	-0.015	-0.015	0.000	0.000	0.000	0.000
111	G	111	MET	0	-0.031	0.007	15.774	-0.022	-0.022	0.000	0.000	0.000	0.000
112	G	112	ALA	0	0.033	0.022	14.135	-0.067	-0.067	0.000	0.000	0.000	0.000
113	G	113	LYS	1	0.772	0.878	13.867	0.171	0.171	0.000	0.000	0.000	0.000
114	G	114	ALA	0	0.022	0.007	13.127	0.019	0.019	0.000	0.000	0.000	0.000
115	G	115	ASP	-1	-0.798	-0.903	9.744	-0.871	-0.871	0.000	0.000	0.000	0.000
116	G	116	ASN	0	-0.044	-0.031	9.087	-0.125	-0.125	0.000	0.000	0.000	0.000
117	G	117	ASP	-1	-0.824	-0.936	10.347	-0.199	-0.199	0.000	0.000	0.000	0.000
118	G	118	LEU	0	0.002	0.002	5.636	0.149	0.149	0.000	0.000	0.000	0.000
119	G	119	SER	0	0.001	-0.010	5.618	-0.004	-0.004	0.000	0.000	0.000	0.000
120	G	120	TYR	0	0.041	0.018	6.705	0.265	0.265	0.000	0.000	0.000	0.000
121	G	121	PHE	0	0.036	0.010	8.861	0.153	0.153	0.000	0.000	0.000	0.000
122	G	122	ILE	0	0.006	0.019	2.380	-0.502	0.061	1.953	-0.359	-2.156	0.004
123	G	123	SER	0	-0.094	-0.046	5.746	0.668	0.668	0.000	0.000	0.000	0.000
124	G	124	GLN	0	-0.058	-0.027	6.829	-0.088	-0.088	0.000	0.000	0.000	0.000
125	G	125	ASN	0	0.006	0.026	7.683	-0.033	-0.033	0.000	0.000	0.000	0.000
126	G	126	LYS	1	0.990	0.981	4.990	0.055	0.055	0.000	0.000	0.000	0.000
127	G	127	ASN	0	0.021	0.026	6.486	0.464	0.464	0.000	0.000	0.000	0.000
128	G	128	PHE	0	0.014	-0.007	2.430	-0.585	0.187	0.392	-0.232	-0.933	-0.001
129	G	129	GLN	0	0.033	-0.001	2.038	-3.275	-1.904	6.072	-3.279	-4.164	0.020
130	G	130	GLU	-1	-0.891	-0.936	3.665	0.162	-0.363	0.123	1.462	-1.060	-0.007
131	G	131	LEU	0	-0.049	-0.028	5.845	-0.356	-0.356	0.000	0.000	0.000	0.000
132	G	132	TRP	0	0.004	-0.005	2.621	-4.787	-4.471	7.223	-2.150	-5.388	-0.009
133	G	133	ASP	-1	-0.803	-0.918	2.681	-12.938	-6.860	0.947	-3.403	-3.622	-0.037
134	G	134	LYS	1	0.727	0.836	5.150	-0.848	-0.827	0.000	-0.007	-0.014	0.000
135	G	135	ALA	0	0.010	0.004	8.147	-0.231	-0.231	0.000	0.000	0.000	0.000
136	G	136	VAL	0	0.033	0.031	5.438	-0.144	-0.144	0.000	0.000	0.000	0.000
137	G	137	LYS	1	0.918	0.973	8.428	-0.282	-0.282	0.000	0.000	0.000	0.000
138	G	138	LEU	0	-0.055	-0.047	10.476	-0.021	-0.021	0.000	0.000	0.000	0.000
139	G	139	THR	0	-0.007	-0.018	11.565	-0.018	-0.018	0.000	0.000	0.000	0.000
140	G	140	LYS	1	0.854	0.924	10.203	0.419	0.419	0.000	0.000	0.000	0.000
141	G	141	GLU	-1	-0.923	-0.975	13.846	0.113	0.113	0.000	0.000	0.000	0.000
142	G	142	MET	0	-0.025	-0.001	16.084	0.014	0.014	0.000	0.000	0.000	0.000
143	G	143	LYS	1	0.986	1.011	16.443	0.209	0.209	0.000	0.000	0.000	0.000
144	G	144	ILE	0	-0.001	0.047	18.356	0.003	0.003	0.000	0.000	0.000	0.000
145	G	145	LYS	1	0.898	0.962	19.457	-0.049	-0.049	0.000	0.000	0.000	0.000
146	G	146	LEU	0	0.026	-0.018	19.746	0.006	0.006	0.000	0.000	0.000	0.000
147	G	147	LYS	1	0.924	0.982	23.489	0.044	0.044	0.000	0.000	0.000	0.000
148	G	148	GLY	0	0.037	0.021	25.224	-0.006	-0.006	0.000	0.000	0.000	0.000
149	G	149	GLN	0	-0.061	-0.010	25.812	0.014	0.014	0.000	0.000	0.000	0.000
150	G	150	LYS	1	0.985	0.987	27.723	0.023	0.023	0.000	0.000	0.000	0.000
151	G	151	LEU	0	0.026	0.004	23.342	0.006	0.006	0.000	0.000	0.000	0.000
152	G	152	ASP	-1	-0.872	-0.929	27.156	-0.060	-0.060	0.000	0.000	0.000	0.000
153	G	153	LEU	0	-0.003	-0.026	23.739	0.002	0.002	0.000	0.000	0.000	0.000
154	G	154	ARG	1	0.899	0.955	26.938	0.076	0.076	0.000	0.000	0.000	0.000
155	G	155	ASP	-1	-0.890	-0.919	28.840	-0.026	-0.026	0.000	0.000	0.000	0.000
156	G	156	GLY	0	0.070	0.024	28.432	0.002	0.002	0.000	0.000	0.000	0.000
157	G	157	GLU	-1	-0.940	-0.967	24.576	-0.011	-0.011	0.000	0.000	0.000	0.000
158	G	158	VAL	0	0.015	0.009	24.896	0.008	0.008	0.000	0.000	0.000	0.000
159	G	159	ALA	0	0.011	-0.001	20.020	0.006	0.006	0.000	0.000	0.000	0.000
160	G	160	ILE	0	0.031	0.002	19.450	0.015	0.015	0.000	0.000	0.000	0.000
161	G	161	ASN	0	0.040	0.023	21.548	0.027	0.027	0.000	0.000	0.000	0.000
162	G	162	LYS	1	0.918	0.953	22.653	0.023	0.023	0.000	0.000	0.000	0.000
163	G	163	VAL	0	-0.022	0.001	17.555	0.008	0.008	0.000	0.000	0.000	0.000
164	G	164	ARG	1	0.889	0.926	20.471	-0.070	-0.070	0.000	0.000	0.000	0.000
165	G	165	GLU	-1	-0.891	-0.922	22.791	0.018	0.018	0.000	0.000	0.000	0.000
166	G	166	LEU	0	-0.026	-0.008	20.444	0.006	0.006	0.000	0.000	0.000	0.000
167	G	167	PHE	0	-0.007	-0.020	17.287	0.014	0.014	0.000	0.000	0.000	0.000
168	G	168	GLY	0	0.009	0.014	20.188	0.026	0.026	0.000	0.000	0.000	0.000
169	G	169	SER	0	-0.091	-0.043	21.977	0.008	0.008	0.000	0.000	0.000	0.000
170	G	170	ASP	-1	-0.802	-0.896	15.733	0.333	0.333	0.000	0.000	0.000	0.000
171	G	171	LYS	1	0.968	0.968	17.943	-0.207	-0.207	0.000	0.000	0.000	0.000
172	G	172	ASN	0	0.090	0.058	13.071	0.040	0.040	0.000	0.000	0.000	0.000
173	G	173	VAL	0	0.016	0.018	15.469	-0.005	-0.005	0.000	0.000	0.000	0.000
174	G	174	LYS	1	0.866	0.930	17.013	-0.180	-0.180	0.000	0.000	0.000	0.000
175	G	175	GLU	-1	-0.912	-0.957	17.694	0.274	0.274	0.000	0.000	0.000	0.000
176	G	176	LEU	0	-0.027	0.003	12.226	0.004	0.004	0.000	0.000	0.000	0.000
177	G	177	TRP	0	0.008	0.009	14.986	-0.004	-0.004	0.000	0.000	0.000	0.000
178	G	178	TRP	0	0.087	0.023	6.963	-0.134	-0.134	0.000	0.000	0.000	0.000
179	G	179	PHE	0	0.055	0.036	9.989	-0.043	-0.043	0.000	0.000	0.000	0.000
180	G	180	ARG	1	0.927	0.955	12.124	-0.223	-0.223	0.000	0.000	0.000	0.000
181	G	181	SER	0	-0.021	-0.021	13.125	-0.060	-0.060	0.000	0.000	0.000	0.000
182	G	182	LEU	0	0.045	0.021	8.032	-0.063	-0.063	0.000	0.000	0.000	0.000
183	G	183	LEU	0	0.015	0.012	11.640	-0.071	-0.071	0.000	0.000	0.000	0.000
184	G	184	VAL	0	-0.025	-0.008	14.232	-0.044	-0.044	0.000	0.000	0.000	0.000
185	G	185	LYS	1	0.955	0.976	11.941	0.282	0.282	0.000	0.000	0.000	0.000
186	G	186	GLY	0	0.046	0.032	13.996	-0.044	-0.044	0.000	0.000	0.000	0.000
187	G	187	VAL	0	-0.004	0.013	14.526	-0.011	-0.011	0.000	0.000	0.000	0.000
188	G	188	TYR	0	-0.058	-0.040	17.753	0.002	0.002	0.000	0.000	0.000	0.000
189	G	189	LEU	0	-0.015	-0.005	12.609	-0.005	-0.005	0.000	0.000	0.000	0.000
190	G	190	ILE	0	0.014	-0.005	15.644	-0.003	-0.003	0.000	0.000	0.000	0.000
191	G	191	LYS	1	0.776	0.892	18.565	0.104	0.104	0.000	0.000	0.000	0.000
192	G	192	ARG	1	0.973	0.987	18.596	0.204	0.204	0.000	0.000	0.000	0.000
193	G	193	TYR	0	0.026	0.024	18.635	0.001	0.001	0.000	0.000	0.000	0.000
194	G	194	TYR	0	-0.118	-0.110	20.528	0.010	0.010	0.000	0.000	0.000	0.000
195	G	195	GLU	-1	-0.951	-0.970	23.356	-0.112	-0.112	0.000	0.000	0.000	0.000
196	G	196	GLY	0	-0.035	-0.001	24.794	0.005	0.005	0.000	0.000	0.000	0.000
197	G	197	ASP	-1	-0.830	-0.932	20.937	-0.258	-0.258	0.000	0.000	0.000	0.000
198	G	198	ILE	0	-0.067	-0.046	19.279	-0.027	-0.027	0.000	0.000	0.000	0.000
199	G	199	GLU	-1	-0.861	-0.919	18.646	-0.337	-0.337	0.000	0.000	0.000	0.000
200	G	200	LEU	0	-0.062	-0.039	15.813	-0.056	-0.056	0.000	0.000	0.000	0.000
201	G	201	LYS	1	0.915	0.963	14.299	0.277	0.277	0.000	0.000	0.000	0.000
202	G	202	THR	0	-0.022	-0.009	12.901	-0.120	-0.120	0.000	0.000	0.000	0.000
203	G	203	THR	0	-0.022	0.004	13.485	0.053	0.053	0.000	0.000	0.000	0.000
204	G	204	SER	0	-0.039	-0.036	9.808	0.051	0.051	0.000	0.000	0.000	0.000
205	G	205	ASP	-1	-0.801	-0.904	4.975	-2.268	-2.268	0.000	0.000	0.000	0.000
206	G	206	PHE	0	-0.048	-0.025	6.282	-0.320	-0.320	0.000	0.000	0.000	0.000
207	G	207	ALA	0	-0.001	-0.005	7.448	0.086	0.086	0.000	0.000	0.000	0.000
208	G	208	LYS	1	0.930	0.978	8.762	1.355	1.355	0.000	0.000	0.000	0.000
209	G	209	ALA	0	0.000	0.016	5.954	0.046	0.046	0.000	0.000	0.000	0.000
210	G	210	VAL	0	0.000	-0.008	7.826	0.305	0.305	0.000	0.000	0.000	0.000
211	G	211	PHE	0	-0.146	-0.071	10.553	0.166	0.166	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.900	-0.962	9.303	-0.917	-0.917	0.000	0.000	0.000	0.000
213	G	213	ASP	-2	-1.855	-1.908	11.136	-0.490	-0.490	0.000	0.000	0.000	0.000

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