FMO DATABASE

FMODB ID: 98R32

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	OptAll
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	-2810629.483613
FMO2-HF: Nuclear repulsion	2706778.348203
FMO2-HF: Total energy	-103851.135411
FMO2-MP2: Total energy	-104154.804683

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.
-8.771	-1.454	1.833	-3.634	-5.516	-0.004

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 : 0.030 / q_NPA : 0.013

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	-0.896	-0.951	2.336	-8.134	-2.722	1.539	-3.115	-3.836	-0.003
4	A	4	GLN	0	-0.028	-0.013	3.709	0.283	0.588	0.018	-0.046	-0.277	0.000
5	A	5	ARG	1	0.782	0.913	6.550	1.861	1.861	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.021	-0.015	8.495	0.128	0.128	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.858	0.948	10.736	0.805	0.805	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.030	-0.040	13.086	0.101	0.101	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.059	0.025	11.212	0.090	0.090	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.778	-0.864	13.308	-0.626	-0.626	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.050	-0.038	15.795	0.067	0.067	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.062	-0.017	16.898	0.049	0.049	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.032	-0.003	12.349	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.040	-0.030	16.012	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.063	-0.040	18.007	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.792	0.898	20.581	0.195	0.195	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.016	-0.025	21.349	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.025	-0.006	19.236	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.015	-0.008	19.960	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.739	-0.846	22.234	-0.142	-0.142	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.026	0.030	17.661	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.044	-0.048	17.492	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.782	-0.864	19.349	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.021	-0.016	19.877	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.014	0.000	14.647	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.849	0.916	18.699	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.012	0.003	21.517	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.905	0.947	19.179	0.272	0.272	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.029	0.002	15.432	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.071	-0.046	19.563	0.024	0.024	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.024	-0.001	23.127	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.029	-0.002	17.570	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.933	0.971	20.997	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.043	-0.016	22.153	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.079	0.034	23.988	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.002	-0.005	18.965	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.928	0.976	23.504	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.868	-0.941	26.462	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.001	-0.015	25.663	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.005	0.000	25.863	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.029	-0.015	27.618	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.061	0.040	31.089	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.059	0.003	29.110	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.909	0.964	30.929	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.972	-0.980	32.355	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.010	-0.001	33.269	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.015	0.008	32.893	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.007	-0.013	35.038	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.002	0.019	37.706	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.860	0.933	37.929	0.036	0.036	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.806	0.871	34.365	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.022	-0.023	39.744	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.075	-0.054	42.796	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.031	0.015	41.928	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.061	-0.035	41.902	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.016	0.005	45.459	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.037	0.029	46.046	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.918	0.957	42.042	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.774	0.886	48.692	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.011	0.002	51.494	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.029	0.019	49.440	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	-0.007	52.680	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.879	-0.926	54.473	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.032	-0.033	56.762	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.830	-0.905	54.106	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.829	-0.885	57.906	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.076	0.032	61.416	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.014	-0.008	64.045	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.833	0.907	61.878	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.021	0.006	61.473	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.051	0.030	66.060	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.012	-0.013	69.260	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.008	-0.001	68.344	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.021	0.003	67.580	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.021	-0.006	71.255	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.006	0.007	73.561	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.932	-0.956	71.802	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.086	-0.057	73.789	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.118	-0.064	76.235	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.016	0.003	76.580	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.008	-0.005	78.336	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.033	-0.040	78.736	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.030	-0.008	77.032	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.003	0.007	78.237	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.801	-0.851	80.883	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.006	0.008	74.508	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.077	-0.044	76.371	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.012	-0.010	77.394	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.005	0.011	75.812	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.818	0.880	75.226	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.029	0.034	76.115	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.005	0.000	71.805	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.012	-0.020	72.642	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.024	-0.010	66.690	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.008	0.007	69.298	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.809	-0.903	67.595	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.005	-0.001	65.973	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.798	0.884	61.054	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.025	0.015	61.285	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.009	0.009	60.970	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.015	-0.015	60.114	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.799	-0.886	58.577	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.019	0.009	56.667	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	0.008	55.436	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.049	-0.019	54.300	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.852	-0.917	52.592	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.801	-0.902	50.765	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.007	-0.007	49.403	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.834	0.901	48.618	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.003	-0.029	46.468	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.731	-0.815	44.685	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.026	-0.005	43.943	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.824	0.907	40.708	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.029	0.006	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.025	-0.035	39.236	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.057	-0.050	38.867	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.847	-0.901	36.451	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.036	0.031	33.584	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.032	0.013	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.008	0.008	33.534	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.008	-0.014	29.585	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.021	-0.004	29.299	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.774	-0.870	29.097	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.042	-0.023	27.740	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.030	-0.017	24.444	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.014	0.008	25.018	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.010	-0.006	25.247	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.825	0.894	21.078	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.781	-0.868	20.660	-0.074	-0.074	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.027	-0.012	20.893	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.769	0.885	22.993	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.904	-0.937	19.966	0.044	0.044	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.010	0.005	17.968	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.043	-0.020	16.852	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.793	-0.900	16.403	0.101	0.101	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.035	0.022	15.227	0.058	0.058	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.032	0.015	11.570	0.058	0.058	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.044	0.022	8.228	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.057	0.018	7.165	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.019	0.009	9.610	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.846	0.903	13.283	-0.276	-0.276	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.747	-0.839	6.658	1.927	1.927	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.001	-0.021	10.883	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.828	0.921	12.208	-0.192	-0.192	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.846	-0.910	14.551	0.448	0.448	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.041	-0.019	9.147	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.005	-0.017	13.607	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.017	0.017	15.859	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.926	0.960	12.558	-0.581	-0.581	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.011	0.011	12.554	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.002	-0.016	16.995	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.882	0.944	19.356	-0.204	-0.204	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.014	0.012	17.322	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.033	0.010	19.485	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.019	0.005	21.311	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.032	-0.023	24.003	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.053	-0.033	20.468	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.781	-0.875	24.902	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.014	0.007	27.204	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.093	-0.068	27.172	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.011	-0.010	29.948	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.885	0.938	31.243	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.009	-0.012	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.012	0.016	32.589	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.909	-0.957	32.594	0.051	0.051	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.045	0.053	31.579	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.071	0.037	29.721	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.039	0.012	27.590	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.024	-0.018	25.788	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.020	-0.001	24.535	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.952	-0.968	23.529	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.808	-0.899	21.250	0.106	0.106	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.056	-0.019	19.859	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.833	0.869	17.763	0.121	0.121	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.861	0.903	16.790	-0.133	-0.133	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.022	-0.014	15.624	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.051	0.025	14.224	0.036	0.036	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.755	-0.839	13.520	-0.172	-0.172	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.002	0.016	11.620	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.069	-0.046	9.247	0.146	0.146	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.018	-0.018	9.490	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.038	0.011	7.643	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.023	0.004	3.292	-0.689	0.440	0.261	-0.289	-1.101	0.000
184	A	184	LEU	0	-0.027	-0.013	6.479	0.127	0.127	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.005	-0.022	9.939	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.797	-0.876	3.653	-3.113	-2.642	0.015	-0.184	-0.302	-0.001
187	A	187	LEU	0	0.005	0.013	5.869	-0.299	-0.299	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.051	-0.025	8.626	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.812	-0.906	10.740	-0.974	-0.974	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.021	-0.018	6.867	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.048	-0.019	10.124	0.067	0.067	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.741	-0.838	12.357	-0.274	-0.274	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.082	0.025	12.479	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.018	0.012	8.818	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.813	0.927	13.284	0.314	0.314	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.011	-0.002	16.578	0.046	0.046	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.777	-0.889	15.746	-0.406	-0.406	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.015	-0.007	15.979	0.047	0.047	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.001	0.002	18.376	0.030	0.030	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.845	0.921	18.570	0.398	0.398	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.019	-0.029	18.550	0.038	0.038	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.041	-0.013	21.369	0.028	0.028	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.020	-0.006	23.952	0.021	0.021	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.028	0.020	23.391	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.792	0.896	20.608	0.136	0.136	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.013	0.015	26.975	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.017	-0.017	29.755	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.016	-0.007	28.903	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.017	-0.006	30.718	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.035	-0.016	32.815	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.039	0.016	34.635	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.916	-0.964	33.672	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.072	-0.051	36.842	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.003	0.013	38.968	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.004	0.017	38.267	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.031	-0.040	38.738	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.018	-0.002	42.502	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.032	-0.028	44.277	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.887	0.957	41.740	0.053	0.053	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.853	-0.877	47.240	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	221	CYS	0	0.008	0.004	49.049	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.890	-0.947	49.126	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.092	-0.040	51.291	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.011	0.010	52.786	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.006	0.005	54.760	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.055	-0.044	55.561	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.804	0.886	54.605	0.022	0.022	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.042	-0.030	57.124	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.045	-0.026	59.307	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.026	0.001	62.198	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.050	-0.012	63.978	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.850	-0.936	65.930	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.015	-0.011	69.142	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.041	-0.033	71.760	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.067	-0.045	71.197	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.711	-0.847	71.062	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.007	0.002	73.029	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.800	-0.891	76.634	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.677	0.829	72.569	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.010	-0.011	75.902	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.006	-0.010	77.376	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.800	0.891	78.050	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.729	-0.837	75.539	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.024	-0.015	79.266	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.104	-0.062	81.666	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.047	-0.025	81.155	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.020	0.018	79.629	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.015	-0.005	83.159	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.019	-0.009	79.944	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.023	0.004	84.725	0.000	0.000	0.000	0.000	0.000	0.000

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