FMO DATABASE

FMODB ID: 3JM6L

Calculation Name: 3G9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G9G

Chain ID: A

ChEMBL ID:

UniProt ID: P25623

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2808576.896597
FMO2-HF: Nuclear repulsion	2704728.531384
FMO2-HF: Total energy	-103848.365213
FMO2-MP2: Total energy	-104152.394714

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.
-9.034	-2.133	1.848	-3.699	-5.05	-0.007

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 : 0.022 / q_NPA : 0.003

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	GLU	-1	-0.852	-0.923	2.284	-8.590	-2.508	1.825	-3.592	-4.315	-0.007
4	A	4	GLN	0	-0.065	-0.030	3.669	0.269	0.454	0.015	0.017	-0.217	0.000
5	A	5	ARG	1	0.839	0.945	6.634	1.906	1.906	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.117	0.050	8.439	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.959	1.003	11.061	0.737	0.737	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.033	-0.042	13.546	0.086	0.086	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.033	0.024	11.349	0.087	0.087	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.857	-0.938	13.495	-0.615	-0.615	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.073	-0.038	15.965	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.074	-0.022	17.251	0.049	0.049	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.034	-0.006	12.852	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.007	-0.018	16.041	0.036	0.036	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.089	-0.060	18.157	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.854	0.943	20.607	0.212	0.212	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.035	0.030	21.132	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.037	-0.014	19.671	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.064	0.035	20.498	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.804	-0.898	23.111	-0.143	-0.143	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.014	0.018	18.060	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.003	-0.016	17.897	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.783	-0.847	19.778	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.031	-0.017	20.189	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.027	-0.008	15.069	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.797	0.873	19.042	0.038	0.038	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.019	0.002	21.352	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.909	0.950	19.038	0.268	0.268	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.021	-0.013	15.018	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.067	-0.027	19.263	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.008	-0.013	22.561	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.017	0.017	17.309	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.957	0.982	20.493	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.061	-0.037	21.559	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.073	0.038	23.575	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.008	0.000	18.718	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.913	0.973	23.207	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.864	-0.941	26.086	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.010	-0.012	25.050	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.001	-0.004	25.272	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.017	-0.021	27.057	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.052	0.049	30.428	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.057	-0.007	28.709	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.894	0.970	30.398	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.964	-0.984	31.763	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.008	0.006	32.707	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.038	0.020	32.366	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.044	-0.048	34.490	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.016	0.018	37.039	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.914	0.970	37.220	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.850	0.924	33.697	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.005	-0.021	39.286	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.077	-0.032	42.319	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.056	0.024	41.456	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.064	-0.046	41.892	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.014	-0.009	45.076	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.062	0.042	45.802	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.947	0.975	42.238	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.912	0.957	48.221	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.024	0.015	51.105	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.019	0.014	48.926	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.046	-0.020	52.263	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-1.004	-1.005	53.952	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.053	-0.027	56.242	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.870	-0.942	54.566	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.878	-0.938	57.324	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.083	0.032	60.670	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.004	0.004	63.285	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.880	0.945	61.598	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.017	0.003	60.811	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.033	0.019	65.308	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.011	-0.014	68.561	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.003	-0.002	67.643	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.039	0.014	68.093	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.010	-0.001	70.754	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.010	0.005	72.950	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.976	-0.976	71.127	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.062	-0.033	73.490	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.084	-0.039	75.873	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.042	-0.021	76.063	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.022	0.000	77.508	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.054	-0.022	78.352	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.049	0.001	76.972	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.011	-0.008	77.873	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.812	-0.891	80.045	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.004	0.008	73.529	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.118	-0.054	75.589	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.030	-0.027	76.667	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.016	0.001	75.503	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.902	0.949	73.581	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.019	0.022	75.499	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.020	0.026	70.780	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.026	-0.013	72.139	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	-0.001	66.281	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.012	0.008	69.325	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.841	-0.907	67.319	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.013	0.005	65.728	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.817	0.910	61.347	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.057	0.016	60.311	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.013	0.033	60.299	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.012	-0.011	59.549	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.815	-0.906	58.218	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.026	-0.016	55.940	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.012	0.013	54.942	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.031	-0.012	53.836	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.973	-0.984	52.188	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.805	-0.894	50.087	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.017	-0.015	49.003	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.851	0.918	48.114	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.029	-0.005	46.300	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.723	-0.838	44.571	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.031	-0.014	43.439	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.908	0.952	41.146	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.064	0.032	39.961	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.033	-0.042	38.686	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.074	-0.056	38.144	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.951	-0.970	35.835	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.001	0.009	33.225	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.013	-0.005	33.351	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.027	0.027	32.900	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.004	-0.003	28.705	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.037	-0.009	28.609	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.787	-0.883	28.524	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.037	-0.025	26.735	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.011	-0.015	23.862	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.001	0.006	23.931	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.009	-0.013	24.396	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.928	0.970	20.391	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.832	-0.907	19.088	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.036	-0.022	20.256	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.831	0.943	22.531	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.904	-0.959	18.667	0.073	0.073	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.019	-0.004	17.559	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.071	-0.031	16.450	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.884	-0.961	16.152	0.126	0.126	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.009	-0.001	15.000	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.079	0.033	10.360	0.084	0.084	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.037	0.007	8.012	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.057	0.033	6.334	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.009	0.015	8.886	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.878	0.909	12.381	-0.343	-0.343	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.802	-0.850	7.290	1.965	1.965	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.003	-0.008	10.921	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.850	0.925	12.194	-0.172	-0.172	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.834	-0.901	14.543	0.438	0.438	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.049	-0.023	10.225	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.025	-0.021	14.325	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.013	0.027	16.370	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.935	0.962	13.683	-0.507	-0.507	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.012	-0.020	12.989	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.012	0.001	17.512	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.906	0.979	19.809	-0.189	-0.189	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.025	-0.007	17.591	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.006	-0.005	20.279	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.020	0.017	21.999	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.028	-0.019	24.705	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.046	-0.042	21.266	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.919	-0.946	25.621	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.061	-0.023	27.519	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.081	-0.045	28.228	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.054	0.034	30.119	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.942	0.965	32.253	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.066	-0.049	34.349	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.017	0.012	33.324	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.932	-0.978	33.237	0.043	0.043	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.040	0.049	32.450	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.069	0.049	30.608	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.007	-0.027	28.895	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.013	-0.003	26.475	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.042	-0.002	25.119	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.952	-0.966	24.403	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.884	-0.961	21.526	0.091	0.091	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.026	-0.010	20.634	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.855	0.901	18.581	0.131	0.131	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.973	1.004	18.080	-0.106	-0.106	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.008	-0.014	16.278	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.026	-0.017	14.848	0.023	0.023	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.784	-0.888	14.386	-0.181	-0.181	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.021	0.003	12.399	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.021	-0.019	9.976	0.133	0.133	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.009	0.004	10.037	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.056	0.023	8.254	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.029	-0.010	4.395	-0.355	0.031	0.007	-0.065	-0.328	0.000
184	A	184	LEU	0	-0.028	-0.018	7.146	0.117	0.117	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.041	10.449	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.830	-0.893	3.983	-3.051	-2.803	0.001	-0.059	-0.190	0.000
187	A	187	LEU	0	-0.001	0.012	6.578	-0.276	-0.276	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.053	-0.027	8.725	-0.074	-0.074	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.805	-0.933	10.983	-0.910	-0.910	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.022	-0.019	6.423	-0.218	-0.218	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.057	-0.027	9.576	0.064	0.064	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.749	-0.854	11.721	-0.281	-0.281	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.023	0.005	11.835	0.045	0.045	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.041	0.024	8.390	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.809	0.919	12.827	0.323	0.323	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.022	-0.016	16.101	0.052	0.052	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.876	-0.938	14.332	-0.482	-0.482	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.074	-0.036	15.449	0.057	0.057	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.002	-0.001	17.760	0.031	0.031	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.995	1.009	20.145	0.295	0.295	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.004	-0.008	17.423	0.034	0.034	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.028	0.003	20.764	0.028	0.028	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.008	-0.006	23.363	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.014	0.008	23.356	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.811	0.893	19.510	0.107	0.107	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.013	-0.006	26.381	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.017	-0.020	29.161	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.025	0.021	28.526	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.025	0.023	30.485	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.049	-0.030	32.250	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.025	-0.007	33.814	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.929	-0.963	33.037	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.124	-0.088	36.071	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.002	0.001	38.362	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.011	0.024	37.794	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.006	-0.022	38.239	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.015	0.001	41.972	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.027	-0.014	43.595	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.906	0.957	41.837	0.040	0.040	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.851	-0.927	46.373	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	CYS	0	0.010	0.006	48.090	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.931	-0.968	48.870	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.095	-0.052	50.339	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.018	0.019	52.177	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.001	0.007	54.040	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.053	-0.031	55.149	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.931	0.959	54.598	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.017	-0.017	57.038	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.054	-0.028	58.974	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.018	0.004	61.721	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.051	-0.012	63.563	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.867	-0.940	65.405	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.014	0.000	68.846	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.044	-0.061	71.372	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.052	-0.052	70.606	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.733	-0.868	70.717	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.046	-0.015	72.634	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.865	-0.917	76.101	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.697	0.853	72.055	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.000	-0.003	75.500	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.003	-0.002	77.049	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.883	0.937	77.249	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.770	-0.866	75.138	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.026	-0.018	78.823	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.125	-0.065	81.198	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.033	-0.023	80.169	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.004	0.012	79.582	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.005	-0.001	82.647	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.003	-0.009	79.479	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.041	-0.002	84.388	0.001	0.001	0.000	0.000	0.000	0.000

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