FMO DATABASE

FMODB ID: Z696N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2479500.247313
FMO2-HF: Nuclear repulsion	2395718.552066
FMO2-HF: Total energy	-83781.695248
FMO2-MP2: Total energy	-84024.459969

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.
-5.628	-1.903	1.197	-1.288	-3.633	-0.001

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 : -0.028 / 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	-0.060	-0.052	3.874	-0.963	0.313	-0.011	-0.562	-0.703	0.001
4	A	4	ASP	-1	-0.816	-0.871	6.664	0.223	0.223	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.057	-0.021	4.102	0.141	0.244	-0.001	-0.010	-0.092	0.000
6	A	6	ARG	1	0.661	0.807	4.308	0.649	0.862	-0.001	-0.025	-0.187	0.000
7	A	7	GLN	0	0.023	0.002	4.134	3.053	3.341	0.010	-0.079	-0.219	0.000
8	A	8	HIS	0	0.039	0.019	4.559	-0.731	-0.594	-0.001	-0.008	-0.127	0.000
9	A	9	ASP	-1	-0.892	-0.966	5.685	0.507	0.507	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.880	-0.917	8.194	1.215	1.215	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.014	0.006	10.195	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.787	0.865	12.239	0.285	0.285	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.009	-0.026	12.959	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.049	0.047	16.061	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.121	-0.067	19.215	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.015	-0.015	22.679	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.827	-0.915	26.212	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.014	-0.016	28.387	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.908	-0.952	31.725	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.075	-0.025	29.503	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.050	-0.018	32.621	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.007	-0.004	36.399	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.011	0.013	39.782	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.007	-0.015	40.709	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.885	-0.950	38.192	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.045	-0.040	37.502	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.002	0.008	34.250	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.029	0.010	28.648	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.042	0.005	26.304	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.025	-0.007	22.758	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.034	-0.018	19.865	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.045	0.018	17.517	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.024	0.015	15.484	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.065	-0.042	14.694	0.043	0.043	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.011	0.014	18.258	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.875	0.918	20.250	0.098	0.098	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.002	-0.013	23.645	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.019	0.032	26.856	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.038	-0.002	28.693	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.054	0.013	31.553	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.004	-0.004	35.211	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.013	0.005	37.735	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.001	-0.014	41.542	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.754	-0.840	44.197	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.820	-0.886	47.371	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.758	0.843	49.140	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.074	0.048	47.042	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.054	0.024	45.146	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.005	-0.006	48.306	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.025	-0.016	44.674	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.010	0.004	45.761	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.810	0.914	50.502	0.031	0.031	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.008	-0.006	53.652	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.010	0.002	52.070	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.031	-0.026	52.017	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.800	0.892	46.951	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.046	0.024	45.550	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.071	-0.055	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.057	0.033	36.722	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.037	-0.015	38.413	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.036	0.019	34.066	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.882	-0.933	36.184	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.025	-0.035	26.699	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.065	-0.052	32.204	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.039	-0.020	25.421	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	85	GLY	0	0.043	0.012	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	86	ARG	1	0.946	0.938	24.277	0.214	0.214	0.000	0.000	0.000	0.000
68	A	87	THR	0	0.054	0.035	30.253	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	88	MET	0	0.074	0.034	32.159	0.005	0.005	0.000	0.000	0.000	0.000
70	A	89	GLU	-1	-0.862	-0.898	27.722	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	90	ILE	0	0.034	0.029	26.407	0.004	0.004	0.000	0.000	0.000	0.000
72	A	91	GLN	0	-0.020	-0.003	30.103	0.003	0.003	0.000	0.000	0.000	0.000
73	A	92	ARG	1	0.874	0.922	33.554	0.102	0.102	0.000	0.000	0.000	0.000
74	A	93	LEU	0	-0.023	0.004	26.281	0.006	0.006	0.000	0.000	0.000	0.000
75	A	94	ILE	0	0.059	0.023	29.425	0.008	0.008	0.000	0.000	0.000	0.000
76	A	95	GLY	0	-0.014	-0.008	31.338	0.008	0.008	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.752	0.857	30.459	0.092	0.092	0.000	0.000	0.000	0.000
78	A	97	ALA	0	0.026	0.010	29.412	0.006	0.006	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.044	0.012	31.312	0.008	0.008	0.000	0.000	0.000	0.000
80	A	99	ARG	1	0.826	0.900	33.592	0.052	0.052	0.000	0.000	0.000	0.000
81	A	100	ALA	0	-0.020	0.005	32.838	0.004	0.004	0.000	0.000	0.000	0.000
82	A	101	VAL	0	-0.008	0.011	31.613	0.004	0.004	0.000	0.000	0.000	0.000
83	A	102	VAL	0	-0.006	-0.003	34.933	0.004	0.004	0.000	0.000	0.000	0.000
84	A	103	ASP	-1	-0.804	-0.889	38.268	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	104	LEU	0	0.008	-0.013	40.414	0.000	0.000	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.880	-0.925	43.618	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	106	LYS	1	0.823	0.892	44.028	0.001	0.001	0.000	0.000	0.000	0.000
88	A	107	LEU	0	-0.006	0.017	42.179	0.001	0.001	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.040	0.027	45.444	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	GLU	-1	-0.849	-0.924	47.623	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	110	ARG	1	0.787	0.890	45.568	0.014	0.014	0.000	0.000	0.000	0.000
92	A	111	THR	0	-0.009	-0.013	43.467	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	112	ILE	0	-0.018	-0.005	38.878	0.001	0.001	0.000	0.000	0.000	0.000
94	A	113	TRP	0	-0.073	-0.046	40.037	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	114	ILE	0	0.019	-0.004	33.253	0.003	0.003	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.934	-0.962	35.545	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	116	CYS	0	-0.027	-0.012	30.354	0.005	0.005	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.757	-0.837	31.313	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.031	-0.028	25.016	0.003	0.003	0.000	0.000	0.000	0.000
100	A	119	ILE	0	0.003	0.007	26.609	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	120	GLN	0	-0.073	-0.047	20.991	0.001	0.001	0.000	0.000	0.000	0.000
102	A	121	ALA	0	-0.016	-0.012	22.202	0.008	0.008	0.000	0.000	0.000	0.000
103	A	122	ASP	-1	-0.780	-0.894	15.628	-0.413	-0.413	0.000	0.000	0.000	0.000
104	A	123	GLY	0	0.124	0.086	16.709	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.055	0.044	17.774	0.047	0.047	0.000	0.000	0.000	0.000
106	A	125	THR	0	-0.007	-0.001	18.620	0.039	0.039	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.837	0.924	22.142	0.198	0.198	0.000	0.000	0.000	0.000
108	A	127	THR	0	0.031	0.019	19.228	0.016	0.016	0.000	0.000	0.000	0.000
109	A	128	ALA	0	0.072	0.044	21.097	0.025	0.025	0.000	0.000	0.000	0.000
110	A	129	SER	0	0.017	-0.026	22.713	0.017	0.017	0.000	0.000	0.000	0.000
111	A	130	ILE	0	-0.038	-0.020	25.115	0.011	0.011	0.000	0.000	0.000	0.000
112	A	131	THR	0	0.023	0.010	23.044	0.014	0.014	0.000	0.000	0.000	0.000
113	A	132	GLY	0	0.041	0.016	25.732	0.012	0.012	0.000	0.000	0.000	0.000
114	A	133	ALA	0	0.012	-0.008	27.785	0.006	0.006	0.000	0.000	0.000	0.000
115	A	134	PHE	0	-0.010	-0.007	29.071	0.005	0.005	0.000	0.000	0.000	0.000
116	A	135	LEU	0	0.020	0.022	27.164	0.005	0.005	0.000	0.000	0.000	0.000
117	A	136	ALA	0	0.051	0.037	31.258	0.003	0.003	0.000	0.000	0.000	0.000
118	A	137	MET	0	-0.026	-0.007	33.895	0.001	0.001	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.005	0.002	33.804	0.002	0.002	0.000	0.000	0.000	0.000
120	A	139	ILE	0	0.018	0.020	33.503	0.003	0.003	0.000	0.000	0.000	0.000
121	A	140	ALA	0	-0.029	-0.012	37.132	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	ILE	0	0.013	-0.010	38.139	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.017	0.010	39.390	0.002	0.002	0.000	0.000	0.000	0.000
124	A	143	LYS	1	0.822	0.904	40.291	0.012	0.012	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.002	0.008	43.312	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	ILE	0	-0.021	-0.011	41.742	0.001	0.001	0.000	0.000	0.000	0.000
127	A	146	LYS	1	0.928	0.962	41.363	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	147	ALA	0	-0.022	0.003	46.636	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	GLY	0	-0.025	-0.010	48.938	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	149	THR	0	-0.046	-0.022	48.509	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	ILE	0	-0.009	-0.001	43.953	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	151	LYS	1	0.937	0.963	48.269	0.001	0.001	0.000	0.000	0.000	0.000
133	A	152	THR	0	-0.015	-0.007	45.726	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	ASN	0	0.037	0.005	38.778	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	154	PRO	0	-0.021	0.006	40.566	0.001	0.001	0.000	0.000	0.000	0.000
136	A	155	ILE	0	0.013	0.018	34.911	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	156	THR	0	0.003	-0.013	35.584	0.003	0.003	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.809	-0.860	31.319	0.029	0.029	0.000	0.000	0.000	0.000
139	A	158	PHE	0	-0.002	-0.007	28.647	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	159	LEU	0	0.001	-0.001	27.704	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	ALA	0	0.009	0.024	23.268	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	ALA	0	-0.024	-0.013	22.693	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	162	ILE	0	0.006	0.003	15.569	0.001	0.001	0.000	0.000	0.000	0.000
144	A	163	SER	0	0.004	0.002	16.587	0.009	0.009	0.000	0.000	0.000	0.000
145	A	164	VAL	0	0.005	0.001	13.411	0.030	0.030	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.049	0.017	12.434	0.008	0.008	0.000	0.000	0.000	0.000
147	A	166	ILE	0	-0.050	-0.025	10.604	0.032	0.032	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.709	-0.854	5.769	-2.925	-2.925	0.000	0.000	0.000	0.000
149	A	168	LYS	1	0.757	0.862	8.120	0.786	0.786	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.999	-1.000	4.201	-1.826	-1.672	-0.001	-0.013	-0.141	0.000
151	A	170	GLN	0	-0.066	-0.048	2.284	-2.198	-0.853	1.200	-0.585	-1.959	-0.002
152	A	171	GLY	0	-0.007	0.015	3.907	0.841	1.050	0.002	-0.006	-0.205	0.000
153	A	172	ILE	0	-0.053	-0.032	7.230	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	173	LEU	0	0.020	0.015	5.153	0.115	0.115	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.019	-0.018	8.926	0.027	0.027	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.818	-0.882	10.464	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.012	0.025	10.928	0.004	0.004	0.000	0.000	0.000	0.000
158	A	177	ASN	0	0.007	-0.007	10.235	0.067	0.067	0.000	0.000	0.000	0.000
159	A	178	TYR	0	-0.043	-0.031	13.574	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	179	GLU	-1	-0.870	-0.922	9.552	-1.735	-1.735	0.000	0.000	0.000	0.000
161	A	180	GLU	-1	-0.731	-0.817	7.830	-1.129	-1.129	0.000	0.000	0.000	0.000
162	A	181	ASP	-1	-0.965	-0.994	11.065	-0.384	-0.384	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.073	-0.046	14.561	0.050	0.050	0.000	0.000	0.000	0.000
164	A	183	SER	0	-0.069	-0.046	10.975	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	184	ALA	0	-0.005	0.013	11.451	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	185	GLU	-1	-0.797	-0.881	11.751	-0.557	-0.557	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.060	-0.044	14.106	0.118	0.118	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.803	-0.887	14.478	-0.391	-0.391	0.000	0.000	0.000	0.000
169	A	188	MET	0	-0.028	-0.021	16.804	0.054	0.054	0.000	0.000	0.000	0.000
170	A	189	ASN	0	-0.031	-0.012	18.194	0.034	0.034	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.013	-0.009	19.453	0.013	0.013	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.006	-0.008	21.949	0.005	0.005	0.000	0.000	0.000	0.000
173	A	192	MET	0	0.002	0.009	22.705	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	193	THR	0	-0.007	-0.027	25.664	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	GLY	0	0.032	0.017	26.888	0.007	0.007	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.154	-0.098	28.206	0.008	0.008	0.000	0.000	0.000	0.000
177	A	196	GLY	0	0.073	0.036	25.884	0.001	0.001	0.000	0.000	0.000	0.000
178	A	197	ARG	1	0.857	0.944	26.870	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	198	PHE	0	0.045	0.009	22.676	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	199	VAL	0	-0.063	-0.025	27.442	0.002	0.002	0.000	0.000	0.000	0.000
181	A	200	GLU	-1	-0.831	-0.920	27.083	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	201	LEU	0	-0.038	-0.013	22.291	0.005	0.005	0.000	0.000	0.000	0.000
183	A	202	GLN	0	-0.008	0.000	23.580	0.000	0.000	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.001	0.007	20.753	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	204	THR	0	-0.045	-0.031	20.162	0.033	0.033	0.000	0.000	0.000	0.000
186	A	205	GLY	0	0.009	0.003	18.632	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	206	GLU	-1	-0.937	-0.954	18.016	-0.334	-0.334	0.000	0.000	0.000	0.000
188	A	207	GLU	-1	-0.981	-0.989	18.828	-0.297	-0.297	0.000	0.000	0.000	0.000
189	A	208	ALA	0	-0.034	-0.010	16.476	0.006	0.006	0.000	0.000	0.000	0.000
190	A	209	THR	0	-0.054	-0.036	18.459	0.023	0.023	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.011	0.019	17.195	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	211	SER	0	-0.035	-0.048	17.299	0.044	0.044	0.000	0.000	0.000	0.000
193	A	212	ARG	1	0.892	0.921	19.655	0.028	0.028	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.902	-0.965	17.822	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	214	ASP	-1	-0.763	-0.843	14.225	-0.202	-0.202	0.000	0.000	0.000	0.000
196	A	215	LEU	0	-0.013	0.005	16.190	0.003	0.003	0.000	0.000	0.000	0.000
197	A	216	ASN	0	-0.015	-0.016	18.888	0.006	0.006	0.000	0.000	0.000	0.000
198	A	217	GLY	0	0.014	0.014	15.001	0.026	0.026	0.000	0.000	0.000	0.000
199	A	218	LEU	0	0.007	0.003	13.156	0.033	0.033	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.022	-0.018	15.605	0.015	0.015	0.000	0.000	0.000	0.000
201	A	220	GLY	0	0.007	0.018	17.272	0.013	0.013	0.000	0.000	0.000	0.000
202	A	221	LEU	0	0.019	-0.003	9.786	0.038	0.038	0.000	0.000	0.000	0.000
203	A	222	ALA	0	0.004	0.000	14.453	0.016	0.016	0.000	0.000	0.000	0.000
204	A	223	GLU	-1	-0.857	-0.939	17.085	0.069	0.069	0.000	0.000	0.000	0.000
205	A	224	LYS	1	0.762	0.877	12.561	-0.422	-0.422	0.000	0.000	0.000	0.000
206	A	225	GLY	0	0.065	0.029	16.249	0.013	0.013	0.000	0.000	0.000	0.000
207	A	226	ILE	0	-0.025	-0.020	16.814	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	227	GLN	0	-0.045	-0.037	20.385	0.012	0.012	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.856	-0.906	15.537	0.295	0.295	0.000	0.000	0.000	0.000
210	A	229	LEU	0	-0.025	-0.015	19.229	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	230	ILE	0	-0.035	-0.021	21.541	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	231	ASP	-1	-0.843	-0.919	23.239	0.099	0.099	0.000	0.000	0.000	0.000
213	A	232	LYS	1	0.875	0.924	21.156	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	233	GLN	0	-0.037	-0.039	24.622	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	234	LYS	1	0.798	0.897	27.098	-0.078	-0.078	0.000	0.000	0.000	0.000
216	A	235	GLU	-1	-0.902	-0.926	24.873	0.095	0.095	0.000	0.000	0.000	0.000
217	A	236	VAL	0	-0.025	0.002	27.184	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	237	LEU	0	-0.120	-0.053	30.040	-0.009	-0.009	0.000	0.000	0.000	0.000

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