FMO DATABASE

FMODB ID: 6N5NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2476667.996018
FMO2-HF: Nuclear repulsion	2392886.957191
FMO2-HF: Total energy	-83781.038826
FMO2-MP2: Total energy	-84023.870316

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.
-5.45	-2.413	2.522	-1.569	-3.99	-0.003

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 : -0.046 / q_NPA : -0.035

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	-0.103	-0.072	3.687	-0.299	1.015	-0.005	-0.554	-0.755	0.001
4	A	4	ASP	-1	-0.862	-0.922	6.132	0.055	0.055	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.047	-0.011	4.224	-0.017	0.105	-0.001	-0.010	-0.111	0.000
6	A	6	ARG	1	0.695	0.843	5.071	0.826	0.983	-0.001	-0.008	-0.148	0.000
7	A	7	GLN	0	0.021	0.003	4.266	2.722	2.957	0.003	-0.059	-0.179	0.000
8	A	8	HIS	0	0.039	0.009	4.726	-0.633	-0.507	-0.001	-0.009	-0.116	0.000
9	A	9	ASP	-1	-0.899	-0.966	5.738	0.413	0.413	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.883	-0.927	8.335	1.038	1.038	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.033	0.004	10.026	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.801	0.876	12.287	0.363	0.363	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.002	-0.018	13.364	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.025	0.016	16.421	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.091	-0.044	19.657	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.008	-0.023	23.087	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.833	-0.920	26.494	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.041	-0.028	28.902	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.923	-0.959	31.942	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.023	-0.008	30.084	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.047	-0.019	32.809	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.008	-0.006	36.649	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.004	0.010	40.025	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.021	-0.022	41.065	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.911	-0.970	38.767	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.071	-0.037	37.739	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.001	0.001	34.741	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.027	0.017	28.904	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.030	0.010	26.623	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.023	-0.005	22.620	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.034	-0.025	20.113	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.053	0.030	17.637	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.036	0.027	15.588	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.074	-0.046	14.956	0.066	0.066	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.004	0.001	18.352	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.886	0.931	20.508	0.149	0.149	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.016	-0.015	23.871	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.031	0.028	26.792	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.048	-0.003	28.928	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.039	0.017	31.802	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.016	0.022	35.466	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.021	-0.008	37.609	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.006	-0.004	41.348	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.759	-0.841	44.062	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.828	-0.904	47.146	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.777	0.861	48.852	0.037	0.037	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.074	0.041	46.886	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.045	0.027	45.300	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.052	0.005	48.527	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.048	-0.020	44.785	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.001	-0.005	45.862	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.842	0.938	50.589	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.032	-0.017	53.460	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.040	-0.024	52.021	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.023	-0.018	52.106	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.806	0.890	46.920	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.040	0.025	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.062	-0.048	41.376	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.060	0.048	36.713	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.041	-0.023	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.013	0.005	34.347	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.879	-0.924	36.236	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.000	-0.021	26.277	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.025	-0.030	32.404	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.000	0.014	25.289	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	85	GLY	0	0.041	0.013	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	86	ARG	1	0.984	0.973	23.776	0.217	0.217	0.000	0.000	0.000	0.000
68	A	87	THR	0	0.045	0.030	30.324	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	88	MET	0	0.033	0.011	31.883	0.006	0.006	0.000	0.000	0.000	0.000
70	A	89	GLU	-1	-0.857	-0.910	27.561	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	90	ILE	0	0.027	0.016	26.568	0.006	0.006	0.000	0.000	0.000	0.000
72	A	91	GLN	0	-0.004	0.006	29.938	0.002	0.002	0.000	0.000	0.000	0.000
73	A	92	ARG	1	0.882	0.928	33.272	0.098	0.098	0.000	0.000	0.000	0.000
74	A	93	LEU	0	-0.030	-0.002	26.417	0.007	0.007	0.000	0.000	0.000	0.000
75	A	94	ILE	0	0.055	0.028	29.115	0.008	0.008	0.000	0.000	0.000	0.000
76	A	95	GLY	0	-0.003	-0.001	31.417	0.008	0.008	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.749	0.857	30.445	0.084	0.084	0.000	0.000	0.000	0.000
78	A	97	ALA	0	0.042	0.013	29.585	0.007	0.007	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.035	0.011	31.457	0.008	0.008	0.000	0.000	0.000	0.000
80	A	99	ARG	1	0.819	0.904	33.654	0.052	0.052	0.000	0.000	0.000	0.000
81	A	100	ALA	0	-0.026	0.007	32.970	0.004	0.004	0.000	0.000	0.000	0.000
82	A	101	VAL	0	-0.018	0.003	31.735	0.005	0.005	0.000	0.000	0.000	0.000
83	A	102	VAL	0	0.000	-0.006	34.995	0.003	0.003	0.000	0.000	0.000	0.000
84	A	103	ASP	-1	-0.814	-0.900	38.333	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	104	LEU	0	0.003	-0.027	40.443	0.000	0.000	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.880	-0.918	43.487	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	106	LYS	1	0.829	0.915	43.996	0.000	0.000	0.000	0.000	0.000	0.000
88	A	107	LEU	0	-0.021	0.013	41.966	0.001	0.001	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.020	0.020	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	109	GLU	-1	-0.827	-0.913	47.546	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	110	ARG	1	0.805	0.893	45.635	0.018	0.018	0.000	0.000	0.000	0.000
92	A	111	THR	0	-0.006	-0.021	43.061	0.000	0.000	0.000	0.000	0.000	0.000
93	A	112	ILE	0	-0.041	-0.024	38.815	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	TRP	0	-0.076	-0.054	39.823	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	114	ILE	0	0.013	-0.009	33.138	0.002	0.002	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.918	-0.952	35.386	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	116	CYS	0	-0.036	-0.033	29.895	0.003	0.003	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.783	-0.870	31.086	-0.118	-0.118	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.053	-0.038	25.188	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	119	ILE	0	-0.005	0.000	26.503	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	120	GLN	0	-0.087	-0.055	20.968	0.002	0.002	0.000	0.000	0.000	0.000
102	A	121	ALA	0	-0.026	-0.018	22.112	0.008	0.008	0.000	0.000	0.000	0.000
103	A	122	ASP	-1	-0.779	-0.899	15.688	-0.540	-0.540	0.000	0.000	0.000	0.000
104	A	123	GLY	0	0.123	0.083	16.317	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.085	0.051	17.404	0.041	0.041	0.000	0.000	0.000	0.000
106	A	125	THR	0	0.013	0.007	18.784	0.039	0.039	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.862	0.934	22.326	0.202	0.202	0.000	0.000	0.000	0.000
108	A	127	THR	0	0.035	0.018	19.345	0.016	0.016	0.000	0.000	0.000	0.000
109	A	128	ALA	0	0.054	0.029	20.999	0.025	0.025	0.000	0.000	0.000	0.000
110	A	129	SER	0	0.011	-0.029	22.710	0.017	0.017	0.000	0.000	0.000	0.000
111	A	130	ILE	0	-0.027	-0.004	25.280	0.013	0.013	0.000	0.000	0.000	0.000
112	A	131	THR	0	0.028	0.016	23.074	0.016	0.016	0.000	0.000	0.000	0.000
113	A	132	GLY	0	0.045	0.012	25.796	0.011	0.011	0.000	0.000	0.000	0.000
114	A	133	ALA	0	0.000	-0.017	27.751	0.007	0.007	0.000	0.000	0.000	0.000
115	A	134	PHE	0	-0.023	-0.010	29.054	0.006	0.006	0.000	0.000	0.000	0.000
116	A	135	LEU	0	0.030	0.028	27.422	0.006	0.006	0.000	0.000	0.000	0.000
117	A	136	ALA	0	0.060	0.038	31.323	0.004	0.004	0.000	0.000	0.000	0.000
118	A	137	MET	0	-0.017	-0.004	33.788	0.002	0.002	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.014	-0.006	33.850	0.003	0.003	0.000	0.000	0.000	0.000
120	A	139	ILE	0	0.009	0.002	33.533	0.004	0.004	0.000	0.000	0.000	0.000
121	A	140	ALA	0	-0.040	-0.019	37.108	0.002	0.002	0.000	0.000	0.000	0.000
122	A	141	ILE	0	0.021	-0.008	38.167	0.002	0.002	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.022	0.017	39.621	0.003	0.003	0.000	0.000	0.000	0.000
124	A	143	LYS	1	0.892	0.944	40.469	0.026	0.026	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.020	0.021	43.441	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	ILE	0	-0.021	-0.015	41.904	0.001	0.001	0.000	0.000	0.000	0.000
127	A	146	LYS	1	0.916	0.956	41.782	0.002	0.002	0.000	0.000	0.000	0.000
128	A	147	ALA	0	-0.026	0.006	46.845	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	GLY	0	-0.021	-0.002	48.982	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	THR	0	-0.049	-0.021	48.426	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	ILE	0	-0.020	-0.007	44.094	0.000	0.000	0.000	0.000	0.000	0.000
132	A	151	LYS	1	0.953	0.970	48.397	0.003	0.003	0.000	0.000	0.000	0.000
133	A	152	THR	0	-0.009	-0.004	45.622	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	ASN	0	0.040	0.009	38.625	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	154	PRO	0	-0.019	0.000	40.684	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	ILE	0	0.002	0.017	34.941	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	THR	0	0.001	-0.017	35.621	0.003	0.003	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.810	-0.879	31.620	0.026	0.026	0.000	0.000	0.000	0.000
139	A	158	PHE	0	-0.010	-0.008	28.754	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	159	LEU	0	0.001	0.005	27.521	0.001	0.001	0.000	0.000	0.000	0.000
141	A	160	ALA	0	0.006	0.019	23.212	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	ALA	0	-0.019	-0.010	22.605	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	ILE	0	0.009	0.007	15.639	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	163	SER	0	0.013	0.008	16.260	0.013	0.013	0.000	0.000	0.000	0.000
145	A	164	VAL	0	-0.022	-0.017	13.634	0.015	0.015	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.059	0.020	12.372	0.001	0.001	0.000	0.000	0.000	0.000
147	A	166	ILE	0	-0.040	-0.020	10.489	0.028	0.028	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.725	-0.868	5.937	-2.471	-2.471	0.000	0.000	0.000	0.000
149	A	168	LYS	1	0.824	0.907	8.734	0.599	0.599	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.989	-0.999	4.833	-1.294	-1.294	0.000	0.000	0.000	0.000
151	A	170	GLN	0	-0.063	-0.041	2.119	-1.953	-1.040	2.528	-0.921	-2.520	-0.004
152	A	171	GLY	0	-0.013	0.012	4.336	0.182	0.352	-0.001	-0.008	-0.161	0.000
153	A	172	ILE	0	-0.041	-0.014	7.223	-0.222	-0.222	0.000	0.000	0.000	0.000
154	A	173	LEU	0	0.019	0.011	4.936	0.080	0.080	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.014	-0.016	8.958	0.075	0.075	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.829	-0.900	10.619	-0.190	-0.190	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.026	0.033	10.530	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	177	ASN	0	-0.026	-0.014	10.296	0.106	0.106	0.000	0.000	0.000	0.000
159	A	178	TYR	0	-0.040	-0.023	13.623	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	179	GLU	-1	-0.862	-0.925	9.706	-1.914	-1.914	0.000	0.000	0.000	0.000
161	A	180	GLU	-1	-0.747	-0.855	7.644	-1.404	-1.404	0.000	0.000	0.000	0.000
162	A	181	ASP	-1	-1.006	-1.007	10.917	-0.404	-0.404	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.066	-0.036	14.133	0.044	0.044	0.000	0.000	0.000	0.000
164	A	183	SER	0	-0.052	-0.022	10.641	0.026	0.026	0.000	0.000	0.000	0.000
165	A	184	ALA	0	0.002	0.026	11.695	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	185	GLU	-1	-0.869	-0.931	12.352	-0.291	-0.291	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.065	-0.038	13.938	0.096	0.096	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.816	-0.888	14.430	-0.390	-0.390	0.000	0.000	0.000	0.000
169	A	188	MET	0	-0.011	-0.012	16.810	0.066	0.066	0.000	0.000	0.000	0.000
170	A	189	ASN	0	-0.059	-0.013	18.020	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	190	VAL	0	0.004	-0.004	19.504	0.018	0.018	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.016	0.001	22.023	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	MET	0	0.017	0.009	22.984	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	THR	0	-0.009	-0.013	25.844	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	194	GLY	0	0.046	0.019	27.000	0.006	0.006	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.162	-0.103	28.043	0.008	0.008	0.000	0.000	0.000	0.000
177	A	196	GLY	0	0.052	0.025	26.160	0.005	0.005	0.000	0.000	0.000	0.000
178	A	197	ARG	1	0.883	0.955	27.130	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	198	PHE	0	0.033	0.006	23.042	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	199	VAL	0	-0.071	-0.022	27.695	0.001	0.001	0.000	0.000	0.000	0.000
181	A	200	GLU	-1	-0.841	-0.938	27.216	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	201	LEU	0	-0.019	0.004	21.932	0.002	0.002	0.000	0.000	0.000	0.000
183	A	202	GLN	0	-0.020	-0.007	23.248	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.036	0.018	20.504	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	204	THR	0	-0.069	-0.037	20.023	0.032	0.032	0.000	0.000	0.000	0.000
186	A	205	GLY	0	-0.004	0.002	18.840	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	206	GLU	-1	-0.912	-0.967	17.744	-0.296	-0.296	0.000	0.000	0.000	0.000
188	A	207	GLU	-1	-1.004	-0.979	19.084	-0.217	-0.217	0.000	0.000	0.000	0.000
189	A	208	ALA	0	-0.021	-0.011	17.030	0.011	0.011	0.000	0.000	0.000	0.000
190	A	209	THR	0	-0.049	-0.033	18.885	0.016	0.016	0.000	0.000	0.000	0.000
191	A	210	PHE	0	-0.015	-0.004	17.199	0.002	0.002	0.000	0.000	0.000	0.000
192	A	211	SER	0	-0.048	-0.046	17.615	0.019	0.019	0.000	0.000	0.000	0.000
193	A	212	ARG	1	0.955	0.958	19.570	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.907	-0.965	17.542	0.079	0.079	0.000	0.000	0.000	0.000
195	A	214	ASP	-1	-0.766	-0.844	14.502	0.023	0.023	0.000	0.000	0.000	0.000
196	A	215	LEU	0	-0.015	-0.003	16.090	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	216	ASN	0	-0.047	-0.038	18.652	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	217	GLY	0	0.020	0.016	14.535	0.015	0.015	0.000	0.000	0.000	0.000
199	A	218	LEU	0	0.004	-0.001	13.193	0.009	0.009	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.026	-0.026	15.441	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	220	GLY	0	0.013	0.021	17.154	0.005	0.005	0.000	0.000	0.000	0.000
202	A	221	LEU	0	0.019	0.006	10.006	0.024	0.024	0.000	0.000	0.000	0.000
203	A	222	ALA	0	0.020	0.001	14.595	0.005	0.005	0.000	0.000	0.000	0.000
204	A	223	GLU	-1	-0.913	-0.958	17.067	0.074	0.074	0.000	0.000	0.000	0.000
205	A	224	LYS	1	0.784	0.886	12.794	-0.322	-0.322	0.000	0.000	0.000	0.000
206	A	225	GLY	0	0.042	0.016	16.263	0.007	0.007	0.000	0.000	0.000	0.000
207	A	226	ILE	0	-0.010	-0.020	16.803	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	227	GLN	0	-0.044	-0.026	20.317	0.008	0.008	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.838	-0.898	15.864	0.213	0.213	0.000	0.000	0.000	0.000
210	A	229	LEU	0	-0.033	-0.014	19.389	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	230	ILE	0	-0.021	-0.017	21.729	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	231	ASP	-1	-0.858	-0.914	23.080	0.083	0.083	0.000	0.000	0.000	0.000
213	A	232	LYS	1	0.911	0.941	21.263	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	233	GLN	0	-0.037	-0.031	24.853	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	LYS	1	0.824	0.907	26.883	-0.063	-0.063	0.000	0.000	0.000	0.000
216	A	235	GLU	-1	-0.915	-0.937	25.208	0.062	0.062	0.000	0.000	0.000	0.000
217	A	236	VAL	0	-0.042	-0.004	27.517	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	237	LEU	0	-0.125	-0.063	30.233	-0.006	-0.006	0.000	0.000	0.000	0.000

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