FMO DATABASE

FMODB ID: YY8Z2

Calculation Name: 1Y0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVP2

Base Structure: X-ray

Registration Date: 2023-06-20

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1987607.234397
FMO2-HF: Nuclear repulsion	1916635.877043
FMO2-HF: Total energy	-70971.357353
FMO2-MP2: Total energy	-71182.304857

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.
-8.528	-2.798	6.804	-3.007	-9.527	-0.007

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 : 0.031 / q_NPA : 0.026

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	-0.828	-0.934	2.495	-5.153	-1.864	1.167	-2.047	-2.409	-0.007
4	A	4	ALA	0	-0.019	-0.007	4.964	0.986	1.173	-0.001	-0.009	-0.177	0.000
5	A	5	ASP	-1	-0.789	-0.882	2.924	-0.126	0.648	0.196	-0.197	-0.773	0.000
6	A	6	TYR	0	0.017	0.013	2.404	-0.611	1.781	4.499	-2.527	-4.364	0.002
7	A	7	LEU	0	0.010	0.003	3.493	1.498	-0.240	0.056	2.105	-0.423	-0.001
8	A	8	ARG	1	0.864	0.919	6.453	-0.501	-0.501	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.032	-0.007	2.467	-1.655	-0.847	0.888	-0.329	-1.368	-0.001
10	A	10	LEU	0	0.011	0.000	6.142	-0.814	-0.796	-0.001	-0.003	-0.013	0.000
11	A	11	THR	0	-0.032	-0.028	8.624	-0.416	-0.416	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.976	0.997	5.037	-1.754	-1.754	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.019	0.020	9.618	-0.147	-0.147	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.018	0.008	11.385	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.838	-0.928	13.765	0.459	0.459	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.018	0.011	11.248	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.002	0.011	15.613	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.027	0.000	17.679	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.886	-0.923	18.321	0.297	0.297	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.032	-0.010	19.791	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.020	-0.015	21.581	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.066	-0.035	23.166	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.032	-0.023	23.816	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.023	0.025	25.693	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.971	0.965	27.553	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.824	0.905	30.242	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.029	0.004	31.363	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.863	-0.919	28.303	0.170	0.170	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.919	0.962	26.178	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.796	-0.901	26.959	0.137	0.137	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.838	0.904	28.350	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.001	0.002	19.426	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.004	0.002	24.144	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.040	-0.015	25.010	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.002	-0.002	25.381	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.859	0.916	19.650	-0.262	-0.262	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.013	-0.010	22.070	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.002	-0.006	24.258	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.775	-0.834	21.419	0.237	0.237	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.024	-0.008	20.718	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.097	-0.039	21.686	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.049	-0.012	24.146	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.018	-0.005	25.513	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.002	0.000	28.396	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.059	-0.066	25.249	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.829	0.898	30.927	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.000	-0.006	29.758	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.771	-0.892	32.913	0.102	0.102	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.817	-0.900	33.997	0.099	0.099	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.075	-0.026	29.492	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.020	0.011	34.972	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.014	0.011	37.282	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.015	0.000	38.658	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.018	-0.012	41.680	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.938	-0.964	44.358	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.024	0.019	38.376	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.050	-0.008	39.146	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.015	0.001	36.855	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.826	-0.940	33.894	0.106	0.106	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.053	-0.029	31.786	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.007	0.007	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.021	-0.009	32.231	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.826	0.929	33.772	-0.104	-0.104	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.022	0.017	37.726	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.008	-0.006	34.667	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.043	0.015	36.708	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.011	-0.020	30.984	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.696	-0.807	33.940	0.090	0.090	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.036	-0.023	28.405	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.035	-0.033	29.148	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.028	0.007	24.594	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.029	-0.012	24.029	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.020	0.007	21.624	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.815	-0.913	19.868	0.241	0.241	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.810	-0.876	20.338	0.249	0.249	0.000	0.000	0.000	0.000
76	A	105	ARG	1	0.968	0.971	10.351	0.095	0.095	0.000	0.000	0.000	0.000
77	A	106	PRO	0	-0.035	-0.003	10.949	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	107	GLN	0	0.018	0.015	12.942	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	108	ARG	1	0.925	0.942	9.501	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	109	ILE	0	-0.044	-0.012	15.229	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.073	0.036	18.704	0.013	0.013	0.000	0.000	0.000	0.000
82	A	111	ALA	0	0.038	0.012	20.905	0.024	0.024	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.002	-0.007	22.295	0.014	0.014	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.856	-0.942	23.074	0.016	0.016	0.000	0.000	0.000	0.000
85	A	114	LEU	0	-0.039	-0.018	19.470	0.013	0.013	0.000	0.000	0.000	0.000
86	A	115	GLN	0	0.011	-0.009	22.937	0.017	0.017	0.000	0.000	0.000	0.000
87	A	116	ALA	0	0.019	0.031	25.994	0.002	0.002	0.000	0.000	0.000	0.000
88	A	117	ARG	1	0.919	0.965	21.857	-0.127	-0.127	0.000	0.000	0.000	0.000
89	A	118	LEU	0	0.007	0.004	25.291	0.006	0.006	0.000	0.000	0.000	0.000
90	A	119	ALA	0	0.000	0.014	28.616	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	120	PRO	0	-0.017	-0.011	30.226	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	121	THR	0	0.015	-0.005	30.385	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	122	LEU	0	0.011	0.018	31.201	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	123	ARG	1	0.827	0.875	34.296	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.946	0.977	35.442	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	125	LYS	1	0.865	0.925	33.430	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	126	ALA	0	0.051	0.031	38.162	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	127	HIS	0	0.004	0.026	40.108	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	128	ASN	0	0.016	-0.011	40.487	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	129	TYR	0	-0.062	-0.081	37.858	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	130	SER	0	0.006	-0.009	43.462	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	131	GLU	-1	-0.974	-0.981	45.913	0.036	0.036	0.000	0.000	0.000	0.000
103	A	132	ARG	1	0.829	0.922	42.814	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	133	GLY	0	-0.005	0.014	48.128	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	134	ILE	0	-0.072	-0.037	42.661	0.001	0.001	0.000	0.000	0.000	0.000
106	A	135	ASP	-1	-0.851	-0.919	45.302	0.045	0.045	0.000	0.000	0.000	0.000
107	A	136	HIS	0	-0.025	-0.036	40.546	0.003	0.003	0.000	0.000	0.000	0.000
108	A	137	GLY	0	0.026	0.015	40.355	0.004	0.004	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.884	-0.938	41.783	0.056	0.056	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.092	-0.031	37.571	0.006	0.006	0.000	0.000	0.000	0.000
111	A	140	ASP	-1	-0.751	-0.841	33.783	0.078	0.078	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.032	-0.014	31.972	0.008	0.008	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.001	-0.003	26.203	0.003	0.003	0.000	0.000	0.000	0.000
114	A	143	ALA	0	-0.014	0.003	25.997	0.002	0.002	0.000	0.000	0.000	0.000
115	A	144	PHE	0	0.056	0.007	18.909	0.015	0.015	0.000	0.000	0.000	0.000
116	A	145	VAL	0	-0.034	-0.033	20.426	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.073	-0.060	16.688	0.087	0.087	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.044	-0.011	17.499	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.872	0.932	15.593	-0.341	-0.341	0.000	0.000	0.000	0.000
120	A	149	ARG	1	0.751	0.846	15.210	-0.179	-0.179	0.000	0.000	0.000	0.000
121	A	150	ALA	0	-0.028	-0.017	15.975	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	151	VAL	0	0.023	0.016	10.998	0.076	0.076	0.000	0.000	0.000	0.000
123	A	152	PRO	0	0.027	0.021	14.271	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	153	ASP	-1	-0.841	-0.910	14.595	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	154	PHE	0	-0.009	-0.012	12.995	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	155	ASN	0	-0.050	-0.018	14.009	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	156	THR	0	-0.033	-0.008	17.902	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	157	PRO	0	0.020	0.013	21.099	0.021	0.021	0.000	0.000	0.000	0.000
129	A	158	PHE	0	0.027	-0.013	21.034	0.004	0.004	0.000	0.000	0.000	0.000
130	A	159	PRO	0	-0.001	0.021	25.769	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.068	0.014	29.282	0.010	0.010	0.000	0.000	0.000	0.000
132	A	161	PRO	0	0.038	0.038	30.776	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	162	THR	0	-0.007	-0.020	32.557	0.002	0.002	0.000	0.000	0.000	0.000
134	A	163	GLU	-1	-0.815	-0.871	34.901	0.044	0.044	0.000	0.000	0.000	0.000
135	A	164	TYR	0	-0.029	-0.050	29.429	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	165	LEU	0	-0.001	0.005	35.274	0.001	0.001	0.000	0.000	0.000	0.000
137	A	166	ARG	1	0.908	0.948	37.434	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	167	GLN	0	-0.014	0.001	35.611	0.003	0.003	0.000	0.000	0.000	0.000
139	A	168	GLY	0	0.032	0.027	39.821	0.001	0.001	0.000	0.000	0.000	0.000
140	A	169	TRP	0	-0.058	-0.020	35.617	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	ARG	1	0.815	0.895	37.893	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	171	SER	0	-0.057	-0.066	33.404	0.000	0.000	0.000	0.000	0.000	0.000
143	A	172	LEU	0	-0.016	0.014	29.712	0.002	0.002	0.000	0.000	0.000	0.000
144	A	173	SER	0	0.000	0.005	27.143	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	174	MET	0	-0.037	-0.007	23.193	0.001	0.001	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.027	0.008	20.788	0.001	0.001	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.052	0.038	18.481	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	177	PRO	0	-0.012	-0.010	13.777	0.006	0.006	0.000	0.000	0.000	0.000
149	A	178	THR	0	-0.006	-0.015	11.590	0.031	0.031	0.000	0.000	0.000	0.000
150	A	179	PHE	0	-0.001	0.002	14.103	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	180	ALA	0	0.059	0.039	17.393	0.000	0.000	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.889	0.949	21.136	-0.091	-0.091	0.000	0.000	0.000	0.000
153	A	182	VAL	0	0.044	0.037	24.040	0.004	0.004	0.000	0.000	0.000	0.000
154	A	183	LEU	0	-0.098	-0.057	25.694	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	184	PHE	0	-0.009	-0.023	29.088	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.027	-0.002	32.707	0.007	0.007	0.000	0.000	0.000	0.000
157	A	186	HIS	0	0.014	0.024	35.086	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.002	-0.013	38.782	0.004	0.004	0.000	0.000	0.000	0.000
159	A	188	GLY	0	0.019	0.011	41.048	0.000	0.000	0.000	0.000	0.000	0.000
160	A	189	ALA	0	-0.001	0.014	36.202	0.003	0.003	0.000	0.000	0.000	0.000
161	A	190	PRO	0	0.041	0.015	35.273	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.825	-0.904	35.714	0.058	0.058	0.000	0.000	0.000	0.000
163	A	192	PHE	0	0.014	-0.002	30.604	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	193	LEU	0	0.009	0.017	30.620	0.006	0.006	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.840	0.905	31.592	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	195	ALA	0	-0.024	-0.009	32.109	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	196	ASN	0	-0.021	-0.018	27.088	0.005	0.005	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.001	0.019	27.856	0.004	0.004	0.000	0.000	0.000	0.000
169	A	198	GLY	0	-0.017	-0.007	28.310	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.882	0.936	23.935	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.029	-0.020	20.358	0.001	0.001	0.000	0.000	0.000	0.000
172	A	201	ILE	0	-0.006	0.017	18.640	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	202	LEU	0	0.002	-0.005	13.785	0.016	0.016	0.000	0.000	0.000	0.000
174	A	203	PHE	0	-0.036	0.005	13.710	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.868	-0.928	9.960	0.755	0.755	0.000	0.000	0.000	0.000
176	A	205	ALA	0	-0.054	-0.047	6.547	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	206	GLY	0	-0.008	-0.010	8.564	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	207	VAL	0	-0.021	-0.006	10.675	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	208	GLY	0	0.002	0.007	13.621	-0.067	-0.067	0.000	0.000	0.000	0.000
180	A	209	LEU	0	-0.057	-0.030	13.701	-0.097	-0.097	0.000	0.000	0.000	0.000

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