FMO DATABASE

FMODB ID: 2J4QR

Calculation Name: 1G8A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G8A

Chain ID: A

ChEMBL ID:

UniProt ID: O57811

Base Structure: X-ray

Registration Date: 2023-06-22

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2888450.552805
FMO2-HF: Nuclear repulsion	2799500.862073
FMO2-HF: Total energy	-88949.690731
FMO2-MP2: Total energy	-89214.830758

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.
-16.801	-9.869	0.461	-3.705	-3.687	-0.02

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 : 0.008 / q_NPA : 0.006

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	-0.851	-0.900	3.798	-2.100	0.578	-0.012	-1.310	-1.355	0.008
4	A	4	VAL	0	-0.022	-0.002	5.765	0.127	0.127	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.952	9.305	1.575	1.575	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.942	0.953	11.891	0.271	0.271	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.031	0.027	15.614	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.870	0.950	17.874	0.376	0.376	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.032	-0.022	21.106	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.043	0.017	21.152	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.007	20.649	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.037	-0.018	18.922	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.010	-0.013	13.856	0.055	0.055	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.005	-0.014	12.741	0.059	0.059	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.040	-0.019	8.942	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.036	-0.027	6.864	0.428	0.428	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.821	-0.909	4.549	-4.351	-4.215	-0.001	-0.030	-0.105	0.000
18	A	18	ASP	-1	-0.884	-0.937	2.661	-15.603	-11.557	0.475	-2.364	-2.157	-0.028
19	A	19	ASP	-1	-0.918	-0.956	5.286	-0.435	-0.363	-0.001	-0.001	-0.070	0.000
20	A	20	GLY	0	-0.048	-0.070	8.700	0.460	0.460	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.006	-0.004	7.897	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.984	-0.991	10.510	-0.572	-0.572	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.846	0.977	12.455	1.600	1.600	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.011	0.008	13.955	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.013	-0.015	14.880	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.037	-0.017	16.854	0.037	0.037	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.816	0.905	15.917	0.348	0.348	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.032	18.099	0.064	0.064	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.004	0.003	20.198	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.045	-0.022	23.329	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.021	-0.016	19.354	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.009	0.003	20.360	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.028	-0.019	21.882	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.898	0.962	20.782	0.251	0.251	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.013	0.017	22.491	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.003	-0.018	22.866	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.001	0.002	22.028	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.899	-0.937	18.744	-0.473	-0.473	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.922	0.954	15.594	0.778	0.778	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.015	-0.014	14.781	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.032	0.023	8.819	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.876	0.927	10.813	0.565	0.565	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.031	-0.003	5.200	0.053	0.053	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.899	-0.954	7.741	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.014	0.000	10.256	0.065	0.065	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.807	-0.876	13.013	-0.354	-0.354	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.822	-0.914	13.443	-0.533	-0.533	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.004	0.001	12.421	0.053	0.053	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.817	0.890	14.628	0.382	0.382	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.037	0.019	12.727	0.030	0.030	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.073	-0.061	16.678	0.102	0.102	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.006	-0.008	19.616	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.074	0.044	20.340	0.053	0.053	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.016	0.001	23.299	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.911	0.955	24.521	0.410	0.410	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.001	-0.004	24.999	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.910	0.947	26.427	0.228	0.228	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.015	0.016	27.286	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.013	0.014	23.540	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.013	-0.007	23.272	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.012	0.010	25.273	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.032	-0.025	21.501	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.042	-0.016	18.149	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.057	-0.028	21.947	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.003	0.007	23.923	0.029	0.029	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.041	0.000	25.094	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.905	0.936	26.197	0.189	0.189	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.079	-0.052	28.438	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.063	0.020	25.844	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.017	-0.026	28.751	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.012	0.014	28.015	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.929	0.959	26.921	0.187	0.187	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.037	0.009	24.584	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.013	0.010	27.381	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.798	0.910	30.736	0.161	0.161	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.003	-0.019	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.013	-0.033	32.025	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.013	0.032	35.434	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.002	-0.023	31.273	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.013	0.016	36.695	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.067	0.038	37.670	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.071	-0.039	33.428	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.007	-0.016	33.327	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.094	-0.026	33.330	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.016	0.004	29.661	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.008	-0.025	24.757	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.015	0.022	26.252	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.070	0.058	27.553	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.031	0.009	24.987	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	HIS	1	0.835	0.908	19.933	0.518	0.518	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.053	0.027	24.415	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.019	-0.022	27.282	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.708	-0.807	21.720	-0.414	-0.414	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.078	-0.023	22.856	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.050	-0.001	24.489	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.084	0.046	26.356	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.002	-0.021	26.271	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.945	-0.958	29.062	-0.128	-0.128	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.006	0.009	30.860	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.863	0.929	32.365	0.135	0.135	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.014	0.006	30.026	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.022	0.007	34.637	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.021	-0.001	37.104	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.003	0.012	37.830	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.825	-0.922	38.045	-0.187	-0.187	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.077	0.036	41.688	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.003	0.003	43.219	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.061	0.014	43.236	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.846	0.940	42.553	0.122	0.122	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.066	0.032	38.392	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.025	0.018	38.573	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.808	0.889	38.803	0.130	0.130	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.793	-0.907	37.011	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.007	0.011	33.023	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.009	-0.004	34.015	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.020	0.009	32.062	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.052	-0.010	28.459	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.020	-0.033	29.394	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.926	-0.938	31.769	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.826	-0.906	27.569	-0.216	-0.216	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.787	0.884	23.258	0.327	0.327	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.918	0.932	30.206	0.157	0.157	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.039	0.000	28.399	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.002	-0.006	29.943	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.015	33.967	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.023	-0.014	36.555	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.009	-0.013	38.939	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.022	-0.009	42.416	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.002	-0.015	44.886	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.796	-0.867	45.620	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.030	0.006	43.747	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.043	-0.045	45.794	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.812	0.901	48.926	0.101	0.101	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.049	0.032	47.050	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.895	-0.955	48.575	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.850	-0.911	50.437	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.009	-0.019	44.462	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.899	0.945	47.062	0.081	0.081	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.053	-0.016	48.599	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.048	-0.017	44.712	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.013	0.003	41.615	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.004	0.017	41.136	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.892	0.918	43.099	0.092	0.092	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.009	-0.015	38.355	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.863	-0.906	35.616	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.010	-0.017	33.240	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.043	0.047	36.499	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.045	-0.036	31.904	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.798	-0.930	35.670	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.813	-0.892	34.173	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.036	0.016	36.852	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.024	0.002	39.557	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.002	-0.015	41.360	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.060	0.025	45.040	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.006	0.009	47.581	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.005	-0.015	41.002	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.048	0.037	44.054	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.931	0.935	45.135	0.100	0.100	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.039	0.001	43.880	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.035	0.030	40.067	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.001	-0.005	43.823	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.825	-0.885	46.748	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.032	-0.035	43.802	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.020	-0.016	43.653	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.877	-0.899	44.944	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.034	-0.002	47.851	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.025	-0.038	43.310	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.055	0.013	39.518	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.889	0.941	38.554	0.129	0.129	0.000	0.000	0.000	0.000
170	A	170	ARG	1	1.031	1.013	42.760	0.079	0.079	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.045	-0.020	41.434	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.000	0.005	38.616	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.026	-0.033	35.658	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.052	0.036	37.749	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.068	-0.028	30.056	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.061	0.039	35.685	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.026	-0.008	33.655	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.025	0.017	35.551	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.966	1.000	37.640	0.188	0.188	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.063	0.034	38.940	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.937	0.954	41.326	0.156	0.156	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.098	-0.050	42.032	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.014	-0.010	43.377	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.773	-0.874	45.805	-0.108	-0.108	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.067	-0.032	45.575	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.089	-0.073	47.222	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.857	0.938	47.777	0.112	0.112	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.868	-0.922	44.369	-0.131	-0.131	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.034	0.002	40.188	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.813	-0.902	39.975	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.101	-0.060	42.041	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.025	0.023	43.483	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.026	-0.020	37.715	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.943	0.958	42.110	0.130	0.130	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.883	-0.935	44.473	-0.106	-0.106	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.036	0.019	42.058	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.858	-0.924	40.584	-0.147	-0.147	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.920	0.961	43.864	0.108	0.108	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.874	-0.926	47.106	-0.113	-0.113	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.030	-0.021	41.494	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.087	-0.051	45.515	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.955	-0.957	46.466	-0.088	-0.088	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.096	-0.086	45.663	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.072	-0.052	42.793	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.895	-0.928	41.156	-0.116	-0.116	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.001	-0.031	39.447	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.060	-0.022	35.113	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.806	-0.905	30.738	-0.244	-0.244	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.869	0.935	35.167	0.161	0.161	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.047	-0.010	27.999	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.028	0.003	32.465	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.002	-0.007	29.110	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.895	-0.897	28.986	-0.262	-0.262	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.001	-0.015	25.719	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.027	-0.034	22.147	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.883	-0.946	27.573	-0.264	-0.264	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.922	0.959	31.053	0.268	0.268	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.867	-0.922	34.271	-0.185	-0.185	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.026	-0.043	33.678	0.013	0.013	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.003	0.014	34.212	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.030	-0.010	30.391	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.003	0.000	34.045	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.053	-0.022	32.425	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.034	0.014	35.808	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.895	0.940	38.423	0.121	0.121	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.913	0.987	40.342	0.108	0.108	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.003	0.001	43.486	0.004	0.004	0.000	0.000	0.000	0.000

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