FMO DATABASE

FMODB ID: 2JGJR

Calculation Name: 1OYS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OYS

Chain ID: A

ChEMBL ID:

UniProt ID: P28619

Base Structure: X-ray

Registration Date: 2023-06-26

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2476857.028998
FMO2-HF: Nuclear repulsion	2393077.259339
FMO2-HF: Total energy	-83779.769659
FMO2-MP2: Total energy	-84022.745005

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.
-6.902	-8.249	12.457	-3.901	-7.21	-0.023

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 : -0.057 / q_NPA : -0.030

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	HIS	0	-0.092	-0.057	3.699	0.139	1.523	-0.005	-0.557	-0.822	0.002
4	A	4	ASP	-1	-0.836	-0.899	6.142	0.068	0.068	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.072	-0.024	4.234	0.017	0.137	-0.001	-0.010	-0.110	0.000
6	A	6	ARG	1	0.678	0.823	5.083	0.939	1.097	-0.001	-0.008	-0.149	0.000
7	A	7	GLN	0	0.029	0.015	4.265	3.079	3.307	0.003	-0.059	-0.172	0.000
8	A	8	HIS	0	0.041	0.006	4.781	-0.708	-0.589	-0.001	-0.009	-0.108	0.000
9	A	9	ASP	-1	-0.918	-0.964	5.724	0.410	0.410	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.879	-0.937	8.326	1.075	1.075	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.023	0.004	10.022	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.816	0.906	12.461	0.435	0.435	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.001	-0.014	13.374	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.018	0.014	16.434	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.059	-0.032	19.646	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.010	-0.022	23.101	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.835	-0.920	26.482	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.047	-0.030	28.916	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.921	-0.953	31.962	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.032	-0.019	30.381	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.030	-0.009	32.958	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.020	-0.008	36.775	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.012	0.002	39.941	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.020	-0.020	40.895	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.899	-0.966	38.696	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.076	-0.041	37.722	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.015	0.009	34.770	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.018	0.013	28.845	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.018	0.014	26.937	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.014	-0.004	22.517	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.040	-0.016	20.054	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.050	0.031	17.562	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.030	0.021	15.606	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.057	-0.030	15.271	0.086	0.086	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.004	-0.008	18.366	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.868	0.910	20.522	0.171	0.171	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.014	-0.012	23.886	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.023	0.022	26.765	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.056	-0.045	29.376	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.037	0.018	31.777	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.008	0.014	35.442	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.038	-0.013	37.585	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.004	-0.003	41.324	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.763	-0.847	44.038	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.849	-0.929	47.120	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.773	0.855	48.824	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.073	0.034	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.008	0.014	45.165	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.046	-0.008	48.420	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.039	-0.016	44.680	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.013	-0.001	45.824	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.861	0.954	50.558	0.043	0.043	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.029	-0.017	53.430	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.049	-0.027	51.994	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.008	-0.005	52.081	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.823	0.911	46.887	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.042	0.025	45.259	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.059	-0.050	40.877	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.053	0.037	36.659	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.081	-0.044	38.168	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.001	-0.011	34.390	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.920	-0.938	36.175	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.020	-0.036	26.039	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.024	-0.028	32.244	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.012	0.003	25.172	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	85	GLY	0	0.042	0.016	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	86	ARG	1	1.022	0.992	23.540	0.277	0.277	0.000	0.000	0.000	0.000
68	A	87	THR	0	0.056	0.039	30.117	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	88	MET	0	-0.005	-0.002	31.667	0.006	0.006	0.000	0.000	0.000	0.000
70	A	89	GLU	-1	-0.948	-0.974	28.015	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	90	ILE	0	0.031	0.016	26.387	0.005	0.005	0.000	0.000	0.000	0.000
72	A	91	GLN	0	0.066	0.049	29.721	0.006	0.006	0.000	0.000	0.000	0.000
73	A	92	ARG	1	0.884	0.927	33.047	0.127	0.127	0.000	0.000	0.000	0.000
74	A	93	LEU	0	-0.030	-0.002	26.231	0.009	0.009	0.000	0.000	0.000	0.000
75	A	94	ILE	0	0.055	0.029	29.226	0.009	0.009	0.000	0.000	0.000	0.000
76	A	95	GLY	0	-0.007	-0.003	31.372	0.009	0.009	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.777	0.861	30.271	0.114	0.114	0.000	0.000	0.000	0.000
78	A	97	ALA	0	0.039	0.014	29.598	0.008	0.008	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.033	0.012	31.526	0.009	0.009	0.000	0.000	0.000	0.000
80	A	99	ARG	1	0.866	0.935	33.628	0.071	0.071	0.000	0.000	0.000	0.000
81	A	100	ALA	0	-0.025	0.009	32.933	0.005	0.005	0.000	0.000	0.000	0.000
82	A	101	VAL	0	-0.014	0.004	31.698	0.005	0.005	0.000	0.000	0.000	0.000
83	A	102	VAL	0	-0.004	-0.005	34.974	0.004	0.004	0.000	0.000	0.000	0.000
84	A	103	ASP	-1	-0.833	-0.924	38.311	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	104	LEU	0	-0.001	-0.029	40.828	0.000	0.000	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.907	-0.938	43.464	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	106	LYS	1	0.854	0.937	43.956	0.008	0.008	0.000	0.000	0.000	0.000
88	A	107	LEU	0	-0.018	0.014	42.109	0.001	0.001	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.010	0.013	45.305	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	GLU	-1	-0.839	-0.920	47.522	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	110	ARG	1	0.826	0.918	45.885	0.027	0.027	0.000	0.000	0.000	0.000
92	A	111	THR	0	-0.037	-0.025	43.523	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	112	ILE	0	-0.015	-0.011	38.380	0.001	0.001	0.000	0.000	0.000	0.000
94	A	113	TRP	0	-0.048	-0.033	39.795	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	114	ILE	0	-0.002	-0.016	33.074	0.002	0.002	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.878	-0.940	35.357	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	116	CYS	0	-0.022	0.017	29.828	0.002	0.002	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.753	-0.847	31.107	-0.125	-0.125	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.065	-0.048	25.052	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	119	ILE	0	-0.017	-0.008	26.537	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	120	GLN	0	-0.082	-0.054	21.041	0.003	0.003	0.000	0.000	0.000	0.000
102	A	121	ALA	0	-0.028	-0.022	21.859	0.007	0.007	0.000	0.000	0.000	0.000
103	A	122	ASP	-1	-0.791	-0.909	15.640	-0.630	-0.630	0.000	0.000	0.000	0.000
104	A	123	GLY	0	0.118	0.078	16.075	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.087	0.047	17.163	0.051	0.051	0.000	0.000	0.000	0.000
106	A	125	THR	0	0.011	0.006	18.578	0.047	0.047	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.932	0.972	22.139	0.265	0.265	0.000	0.000	0.000	0.000
108	A	127	THR	0	0.032	0.016	19.277	0.019	0.019	0.000	0.000	0.000	0.000
109	A	128	ALA	0	0.068	0.034	21.012	0.030	0.030	0.000	0.000	0.000	0.000
110	A	129	SER	0	0.010	-0.017	22.683	0.022	0.022	0.000	0.000	0.000	0.000
111	A	130	ILE	0	-0.020	0.003	25.323	0.016	0.016	0.000	0.000	0.000	0.000
112	A	131	THR	0	0.028	0.014	23.094	0.018	0.018	0.000	0.000	0.000	0.000
113	A	132	GLY	0	0.030	0.009	25.773	0.013	0.013	0.000	0.000	0.000	0.000
114	A	133	ALA	0	0.015	-0.011	27.728	0.009	0.009	0.000	0.000	0.000	0.000
115	A	134	PHE	0	-0.030	-0.010	29.045	0.008	0.008	0.000	0.000	0.000	0.000
116	A	135	LEU	0	0.043	0.028	27.905	0.007	0.007	0.000	0.000	0.000	0.000
117	A	136	ALA	0	0.057	0.044	31.305	0.006	0.006	0.000	0.000	0.000	0.000
118	A	137	MET	0	-0.011	-0.002	33.766	0.003	0.003	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.020	-0.010	33.772	0.005	0.005	0.000	0.000	0.000	0.000
120	A	139	ILE	0	0.009	0.004	33.766	0.005	0.005	0.000	0.000	0.000	0.000
121	A	140	ALA	0	-0.044	-0.022	37.092	0.003	0.003	0.000	0.000	0.000	0.000
122	A	141	ILE	0	0.023	-0.006	38.212	0.003	0.003	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.017	0.016	39.598	0.003	0.003	0.000	0.000	0.000	0.000
124	A	143	LYS	1	0.913	0.949	40.527	0.035	0.035	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.031	0.023	43.424	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	ILE	0	-0.028	-0.013	42.070	0.002	0.002	0.000	0.000	0.000	0.000
127	A	146	LYS	1	0.909	0.951	42.138	0.007	0.007	0.000	0.000	0.000	0.000
128	A	147	ALA	0	-0.024	0.007	46.832	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	GLY	0	-0.020	-0.001	48.969	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	THR	0	-0.047	-0.018	48.396	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	ILE	0	-0.021	-0.005	44.179	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	151	LYS	1	0.954	0.966	48.382	0.009	0.009	0.000	0.000	0.000	0.000
133	A	152	THR	0	-0.018	-0.013	45.729	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	ASN	0	0.053	0.017	38.325	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	154	PRO	0	-0.001	-0.001	40.744	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	ILE	0	-0.017	0.015	34.908	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	156	THR	0	-0.054	-0.038	36.307	0.004	0.004	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.791	-0.895	31.588	0.011	0.011	0.000	0.000	0.000	0.000
139	A	158	PHE	0	-0.016	-0.013	28.711	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	159	LEU	0	0.005	0.002	27.639	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	ALA	0	0.002	0.013	22.960	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	ALA	0	-0.023	-0.012	22.576	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	ILE	0	0.001	0.008	15.456	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	SER	0	0.011	0.004	15.792	0.018	0.018	0.000	0.000	0.000	0.000
145	A	164	VAL	0	-0.011	-0.012	13.450	0.015	0.015	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.059	0.015	12.207	0.012	0.012	0.000	0.000	0.000	0.000
147	A	166	ILE	0	-0.027	-0.017	10.424	0.021	0.021	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.737	-0.882	5.908	-2.846	-2.846	0.000	0.000	0.000	0.000
149	A	168	LYS	1	0.911	0.960	8.672	0.732	0.732	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-1.009	-1.004	4.249	-1.818	-1.690	-0.001	-0.010	-0.117	0.000
151	A	170	GLN	0	-0.029	-0.017	1.927	-2.397	-6.073	12.464	-3.226	-5.562	-0.025
152	A	171	GLY	0	-0.006	0.016	4.239	0.172	0.364	-0.001	-0.022	-0.170	0.000
153	A	172	ILE	0	-0.036	-0.009	7.158	-0.231	-0.231	0.000	0.000	0.000	0.000
154	A	173	LEU	0	0.021	0.009	4.993	0.025	0.025	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.015	-0.016	8.836	0.104	0.104	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.834	-0.919	10.592	-0.249	-0.249	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.015	0.021	10.082	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	177	ASN	0	-0.006	0.003	9.963	0.101	0.101	0.000	0.000	0.000	0.000
159	A	178	TYR	0	-0.053	-0.032	13.382	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	179	GLU	-1	-0.892	-0.965	8.840	-2.217	-2.217	0.000	0.000	0.000	0.000
161	A	180	GLU	-1	-0.730	-0.836	7.424	-1.758	-1.758	0.000	0.000	0.000	0.000
162	A	181	ASP	-1	-0.996	-1.003	10.476	-0.523	-0.523	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.077	-0.040	13.784	0.073	0.073	0.000	0.000	0.000	0.000
164	A	183	SER	0	-0.065	-0.022	10.045	0.040	0.040	0.000	0.000	0.000	0.000
165	A	184	ALA	0	0.018	0.037	11.274	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	185	GLU	-1	-0.935	-0.981	12.081	-0.402	-0.402	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.082	-0.042	13.853	0.123	0.123	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.799	-0.875	14.307	-0.591	-0.591	0.000	0.000	0.000	0.000
169	A	188	MET	0	-0.033	-0.025	16.665	0.089	0.089	0.000	0.000	0.000	0.000
170	A	189	ASN	0	-0.056	-0.007	17.840	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	190	VAL	0	0.010	-0.003	19.640	0.021	0.021	0.000	0.000	0.000	0.000
172	A	191	ILE	0	-0.001	-0.008	21.994	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	MET	0	0.012	0.005	22.979	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	THR	0	-0.010	-0.011	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	194	GLY	0	0.048	0.012	26.985	0.006	0.006	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.158	-0.076	28.033	0.009	0.009	0.000	0.000	0.000	0.000
177	A	196	GLY	0	0.066	0.032	26.146	0.006	0.006	0.000	0.000	0.000	0.000
178	A	197	ARG	1	0.891	0.961	27.117	0.002	0.002	0.000	0.000	0.000	0.000
179	A	198	PHE	0	0.039	0.012	23.149	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	199	VAL	0	-0.074	-0.021	27.670	0.003	0.003	0.000	0.000	0.000	0.000
181	A	200	GLU	-1	-0.879	-0.961	27.066	-0.125	-0.125	0.000	0.000	0.000	0.000
182	A	201	LEU	0	0.001	0.016	22.166	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	GLN	0	-0.012	-0.007	23.100	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.033	0.018	20.370	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	204	THR	0	-0.077	-0.043	19.885	0.041	0.041	0.000	0.000	0.000	0.000
186	A	205	GLY	0	-0.008	0.005	18.764	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	206	GLU	-1	-0.906	-0.965	17.474	-0.362	-0.362	0.000	0.000	0.000	0.000
188	A	207	GLU	-1	-1.008	-0.982	18.876	-0.270	-0.270	0.000	0.000	0.000	0.000
189	A	208	ALA	0	-0.012	-0.007	16.853	0.013	0.013	0.000	0.000	0.000	0.000
190	A	209	THR	0	-0.088	-0.055	18.665	0.031	0.031	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.026	0.018	17.075	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	211	SER	0	-0.023	-0.010	17.640	0.028	0.028	0.000	0.000	0.000	0.000
193	A	212	ARG	1	0.969	0.959	19.543	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.931	-0.970	17.408	0.036	0.036	0.000	0.000	0.000	0.000
195	A	214	ASP	-1	-0.779	-0.875	14.935	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	215	LEU	0	-0.024	-0.009	16.092	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	216	ASN	0	-0.039	-0.033	18.671	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	217	GLY	0	0.007	0.010	14.575	0.018	0.018	0.000	0.000	0.000	0.000
199	A	218	LEU	0	-0.001	-0.001	13.203	0.011	0.011	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.027	-0.027	15.463	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	220	GLY	0	0.021	0.025	17.237	0.009	0.009	0.000	0.000	0.000	0.000
202	A	221	LEU	0	0.013	0.005	10.157	0.034	0.034	0.000	0.000	0.000	0.000
203	A	222	ALA	0	0.013	0.000	14.580	0.010	0.010	0.000	0.000	0.000	0.000
204	A	223	GLU	-1	-0.945	-0.973	17.046	0.052	0.052	0.000	0.000	0.000	0.000
205	A	224	LYS	1	0.834	0.919	12.734	-0.309	-0.309	0.000	0.000	0.000	0.000
206	A	225	GLY	0	0.037	0.011	16.248	0.013	0.013	0.000	0.000	0.000	0.000
207	A	226	ILE	0	-0.008	-0.022	16.790	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	227	GLN	0	-0.026	-0.014	20.311	0.012	0.012	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.852	-0.908	16.165	0.208	0.208	0.000	0.000	0.000	0.000
210	A	229	LEU	0	-0.049	-0.024	19.298	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	230	ILE	0	-0.015	-0.008	21.717	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	231	ASP	-1	-0.928	-0.954	22.983	0.083	0.083	0.000	0.000	0.000	0.000
213	A	232	LYS	1	0.963	0.969	19.743	-0.067	-0.067	0.000	0.000	0.000	0.000
214	A	233	GLN	0	-0.046	-0.027	24.848	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	LYS	1	0.874	0.939	27.579	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	235	GLU	-1	-0.989	-0.985	25.849	0.063	0.063	0.000	0.000	0.000	0.000
217	A	236	VAL	0	-0.042	0.000	27.560	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	237	LEU	0	-0.094	-0.045	30.227	-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)