FMO DATABASE

FMODB ID: JM8G9

Calculation Name: 1Y0K-A-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	182
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1995474.011563
FMO2-HF: Nuclear repulsion	1924332.922044
FMO2-HF: Total energy	-71141.089519
FMO2-MP2: Total energy	-71352.580786

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.
-8.436	-3.48	6.541	-2.567	-8.931	-0.011

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 : 0.006 / q_NPA : -0.003

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	-0.833	-0.939	2.488	-4.769	-2.355	1.171	-1.487	-2.098	-0.012
4	A	4	ALA	0	-0.028	-0.010	4.984	0.773	0.964	0.000	-0.010	-0.181	0.000
5	A	5	ASP	-1	-0.810	-0.913	2.969	0.005	0.781	0.213	-0.203	-0.786	0.000
6	A	6	TYR	0	0.013	0.009	2.519	-0.699	1.420	4.555	-2.369	-4.306	0.003
7	A	7	LEU	0	0.015	0.003	3.545	1.144	-0.296	0.060	1.775	-0.395	-0.001
8	A	8	ARG	1	0.885	0.940	6.468	-0.580	-0.580	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.033	-0.002	2.601	-1.438	-0.559	0.542	-0.269	-1.152	-0.001
10	A	10	LEU	0	0.004	-0.006	6.211	-0.771	-0.754	0.000	-0.004	-0.013	0.000
11	A	11	THR	0	-0.031	-0.025	8.672	-0.351	-0.351	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.979	0.992	5.352	-1.174	-1.174	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.030	0.029	9.721	-0.145	-0.145	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.016	0.006	11.452	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.897	-0.971	14.174	0.285	0.285	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.026	0.016	11.701	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.006	0.013	15.711	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.020	-0.003	17.731	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.901	-0.944	18.439	0.149	0.149	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.038	-0.020	19.878	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.035	-0.024	21.654	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.091	-0.041	23.526	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.008	0.006	23.896	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.025	0.018	25.775	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.961	0.963	27.611	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.896	0.938	30.271	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.038	0.011	31.374	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.866	-0.928	28.080	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.945	0.985	26.103	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.824	-0.922	26.946	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.831	0.906	27.709	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.003	-0.001	19.410	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.015	0.008	24.095	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.036	-0.013	24.934	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.023	0.013	25.191	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.878	0.939	19.627	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.014	-0.010	21.951	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.011	-0.013	24.143	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.769	-0.846	21.345	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.010	-0.004	20.571	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.118	-0.047	21.526	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.043	-0.008	24.018	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.023	-0.006	25.325	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.001	-0.007	28.239	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.081	-0.066	24.851	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.865	0.906	30.794	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.014	-0.012	29.584	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.830	-0.911	32.824	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.869	-0.927	33.941	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.083	-0.030	29.450	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.023	0.011	34.891	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.003	0.004	37.221	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.017	0.002	38.637	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.021	-0.013	41.630	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.942	-0.968	44.310	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.037	0.013	38.594	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.049	-0.012	39.093	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.004	-0.005	36.787	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.825	-0.924	33.859	0.028	0.028	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.056	-0.035	31.790	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.011	0.000	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.033	0.000	32.276	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.908	0.966	34.447	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.016	0.015	37.597	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.021	-0.016	34.591	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.048	0.014	36.595	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.013	-0.021	30.950	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.694	-0.780	33.902	0.024	0.024	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.045	-0.029	28.363	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.038	-0.035	29.052	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.030	0.008	24.651	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.041	-0.016	24.007	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.027	0.009	21.801	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.834	-0.928	19.990	0.144	0.144	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.843	-0.933	19.662	0.179	0.179	0.000	0.000	0.000	0.000
76	A	76	NME	0	-0.009	0.007	21.408	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	104	ACE	0	0.022	0.000	17.161	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	105	ARG	1	0.897	0.922	10.037	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	106	PRO	0	0.006	0.045	10.950	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	107	GLN	0	0.029	0.019	12.978	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	108	ARG	1	0.906	0.936	9.397	0.026	0.026	0.000	0.000	0.000	0.000
82	A	109	ILE	0	-0.049	-0.010	15.287	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	110	ALA	0	0.095	0.041	18.772	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	111	ALA	0	0.028	0.013	20.972	0.018	0.018	0.000	0.000	0.000	0.000
85	A	112	ALA	0	0.003	-0.007	22.367	0.010	0.010	0.000	0.000	0.000	0.000
86	A	113	GLU	-1	-0.873	-0.951	23.101	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	114	LEU	0	-0.037	-0.016	19.570	0.010	0.010	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.018	-0.002	22.963	0.007	0.007	0.000	0.000	0.000	0.000
89	A	116	ALA	0	0.008	0.019	26.005	0.002	0.002	0.000	0.000	0.000	0.000
90	A	117	ARG	1	0.916	0.962	22.182	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	118	LEU	0	0.018	0.006	25.430	0.005	0.005	0.000	0.000	0.000	0.000
92	A	119	ALA	0	-0.004	0.013	28.641	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	120	PRO	0	-0.025	-0.014	30.246	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	121	THR	0	0.026	0.001	30.516	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.031	0.025	31.200	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	123	ARG	1	0.825	0.881	34.232	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	124	LYS	1	0.934	0.973	35.543	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	125	LYS	1	0.868	0.933	33.661	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	126	ALA	0	0.045	0.028	38.193	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	127	HIS	0	0.008	0.009	40.133	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	128	ASN	0	0.011	-0.011	40.060	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	129	TYR	0	-0.082	-0.118	37.801	0.000	0.000	0.000	0.000	0.000	0.000
103	A	130	SER	0	0.007	0.006	43.490	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.972	-0.982	45.938	0.007	0.007	0.000	0.000	0.000	0.000
105	A	132	ARG	1	0.840	0.930	42.630	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	133	GLY	0	-0.004	0.017	48.164	0.000	0.000	0.000	0.000	0.000	0.000
107	A	134	ILE	0	-0.062	-0.034	42.748	0.000	0.000	0.000	0.000	0.000	0.000
108	A	135	ASP	-1	-0.847	-0.920	45.305	0.002	0.002	0.000	0.000	0.000	0.000
109	A	136	HIS	0	-0.037	-0.038	40.563	0.000	0.000	0.000	0.000	0.000	0.000
110	A	137	GLY	0	0.025	0.015	40.367	0.001	0.001	0.000	0.000	0.000	0.000
111	A	138	GLU	-1	-0.950	-0.967	41.850	0.000	0.000	0.000	0.000	0.000	0.000
112	A	139	LEU	0	-0.086	-0.032	37.524	0.002	0.002	0.000	0.000	0.000	0.000
113	A	140	ASP	-1	-0.760	-0.845	33.840	0.003	0.003	0.000	0.000	0.000	0.000
114	A	141	LEU	0	-0.020	-0.009	31.965	0.004	0.004	0.000	0.000	0.000	0.000
115	A	142	LEU	0	-0.001	-0.002	26.140	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	143	ALA	0	-0.015	0.002	25.919	0.004	0.004	0.000	0.000	0.000	0.000
117	A	144	PHE	0	0.055	0.008	18.969	0.004	0.004	0.000	0.000	0.000	0.000
118	A	145	VAL	0	-0.046	-0.037	20.336	0.000	0.000	0.000	0.000	0.000	0.000
119	A	146	ASN	0	-0.049	-0.047	16.671	0.048	0.048	0.000	0.000	0.000	0.000
120	A	147	LEU	0	-0.041	-0.010	17.527	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	148	LYS	1	0.925	0.984	15.375	-0.235	-0.235	0.000	0.000	0.000	0.000
122	A	149	ARG	1	0.785	0.882	15.266	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	150	ALA	0	-0.017	-0.010	16.006	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	151	VAL	0	0.019	0.017	11.045	0.048	0.048	0.000	0.000	0.000	0.000
125	A	152	PRO	0	0.030	0.019	14.335	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	153	ASP	-1	-0.862	-0.930	14.668	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	154	PHE	0	-0.016	-0.014	13.210	0.004	0.004	0.000	0.000	0.000	0.000
128	A	155	ASN	0	-0.005	0.012	14.189	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	156	THR	0	-0.046	-0.016	17.800	0.012	0.012	0.000	0.000	0.000	0.000
130	A	157	PRO	0	0.025	0.012	20.998	0.008	0.008	0.000	0.000	0.000	0.000
131	A	158	PHE	0	0.020	-0.013	21.210	0.006	0.006	0.000	0.000	0.000	0.000
132	A	159	PRO	0	-0.013	0.015	25.694	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	160	PRO	0	0.070	0.014	29.201	0.004	0.004	0.000	0.000	0.000	0.000
134	A	161	PRO	0	0.041	0.042	30.862	0.002	0.002	0.000	0.000	0.000	0.000
135	A	162	THR	0	-0.002	-0.021	32.555	0.002	0.002	0.000	0.000	0.000	0.000
136	A	163	GLU	-1	-0.858	-0.895	34.869	0.007	0.007	0.000	0.000	0.000	0.000
137	A	164	TYR	0	-0.024	-0.041	29.539	0.001	0.001	0.000	0.000	0.000	0.000
138	A	165	LEU	0	0.002	0.006	35.283	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	ARG	1	0.924	0.953	37.436	0.006	0.006	0.000	0.000	0.000	0.000
140	A	167	GLN	0	-0.005	0.004	35.932	0.001	0.001	0.000	0.000	0.000	0.000
141	A	168	GLY	0	0.030	0.026	39.840	0.001	0.001	0.000	0.000	0.000	0.000
142	A	169	TRP	0	-0.037	-0.012	35.591	0.001	0.001	0.000	0.000	0.000	0.000
143	A	170	ARG	1	0.880	0.932	38.014	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	171	SER	0	-0.072	-0.067	33.444	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	172	LEU	0	-0.002	0.021	29.659	0.003	0.003	0.000	0.000	0.000	0.000
146	A	173	SER	0	-0.005	0.001	27.130	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	174	MET	0	-0.046	-0.011	23.150	0.006	0.006	0.000	0.000	0.000	0.000
148	A	175	VAL	0	0.033	0.009	20.642	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	176	GLY	0	0.044	0.034	18.501	0.002	0.002	0.000	0.000	0.000	0.000
150	A	177	PRO	0	0.006	-0.001	13.973	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	178	THR	0	-0.006	-0.009	11.771	0.002	0.002	0.000	0.000	0.000	0.000
152	A	179	PHE	0	0.007	-0.001	14.110	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	180	ALA	0	0.069	0.043	17.390	0.008	0.008	0.000	0.000	0.000	0.000
154	A	181	ARG	1	0.893	0.946	21.132	0.010	0.010	0.000	0.000	0.000	0.000
155	A	182	VAL	0	0.039	0.039	24.031	0.007	0.007	0.000	0.000	0.000	0.000
156	A	183	LEU	0	-0.094	-0.055	25.808	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	184	PHE	0	-0.022	-0.026	29.082	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.038	0.001	32.699	0.003	0.003	0.000	0.000	0.000	0.000
159	A	186	HIS	0	0.009	0.018	35.077	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	187	SER	0	-0.022	-0.021	38.771	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	GLY	0	0.029	0.017	41.034	0.000	0.000	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.005	0.008	36.200	0.001	0.001	0.000	0.000	0.000	0.000
163	A	190	PRO	0	0.046	0.018	35.132	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	191	GLU	-1	-0.930	-0.970	35.702	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	192	PHE	0	0.036	0.015	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	193	LEU	0	0.002	0.016	30.378	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	194	ARG	1	0.911	0.952	31.576	0.011	0.011	0.000	0.000	0.000	0.000
168	A	195	ALA	0	-0.016	-0.003	32.047	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	196	ASN	0	-0.063	-0.051	27.240	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	197	LEU	0	-0.010	0.010	27.843	0.000	0.000	0.000	0.000	0.000	0.000
171	A	198	GLY	0	-0.025	-0.010	28.272	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	199	ARG	1	0.935	0.970	23.996	0.030	0.030	0.000	0.000	0.000	0.000
173	A	200	SER	0	-0.022	-0.020	20.166	0.010	0.010	0.000	0.000	0.000	0.000
174	A	201	ILE	0	-0.015	0.015	18.752	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	202	LEU	0	0.000	-0.009	13.642	0.022	0.022	0.000	0.000	0.000	0.000
176	A	203	PHE	0	-0.028	0.002	13.635	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	204	ASP	-1	-0.883	-0.935	9.683	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.051	-0.048	6.419	0.067	0.067	0.000	0.000	0.000	0.000
179	A	206	GLY	0	-0.032	-0.021	8.427	-0.158	-0.158	0.000	0.000	0.000	0.000
180	A	207	VAL	0	-0.028	-0.007	10.582	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	208	GLY	0	-0.017	-0.001	13.492	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	209	LEU	-1	-0.959	-0.978	13.733	0.087	0.087	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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