FMO DATABASE

FMODB ID: YY5L2

Calculation Name: 4D9O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D9O

Chain ID: A

ChEMBL ID:

UniProt ID: Q91DD5

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2314162.147482
FMO2-HF: Nuclear repulsion	2234502.548358
FMO2-HF: Total energy	-79659.599124
FMO2-MP2: Total energy	-79893.073785

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:10:MET)

Summations of interaction energy for fragment #1(A:10: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.
1.361	3.164	-0.017	-0.879	-0.907	0.002

Interaction energy analysis for fragmet #1(A:10:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.011

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	12	PRO	0	-0.020	-0.001	3.809	1.600	3.403	-0.017	-0.879	-0.907	0.002
4	A	13	PRO	0	0.062	0.043	5.283	0.350	0.350	0.000	0.000	0.000	0.000
5	A	14	LYS	1	1.002	0.987	7.472	-0.635	-0.635	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.951	0.963	11.123	-0.305	-0.305	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.812	-0.907	8.471	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	17	MET	0	-0.019	-0.006	8.962	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.888	-0.934	12.404	0.032	0.032	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.863	0.929	13.797	0.013	0.013	0.000	0.000	0.000	0.000
11	A	20	GLY	0	-0.003	0.010	14.526	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.025	0.008	15.814	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	22	ILE	0	-0.026	-0.011	18.347	0.009	0.009	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.005	-0.014	18.547	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.030	-0.013	19.954	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.880	-0.936	21.588	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.018	-0.014	23.829	0.010	0.010	0.000	0.000	0.000	0.000
18	A	27	CYS	0	-0.037	0.003	23.547	0.008	0.008	0.000	0.000	0.000	0.000
19	A	28	ASN	0	-0.026	0.000	23.074	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.005	0.004	26.974	0.009	0.009	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.020	-0.004	28.127	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	31	ILE	0	0.021	0.009	31.014	0.010	0.010	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.033	-0.014	33.513	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	33	GLN	0	-0.004	-0.012	36.217	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	THR	0	0.055	0.030	39.109	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.006	-0.014	41.383	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	GLN	0	-0.017	-0.015	42.626	0.000	0.000	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.043	-0.037	43.986	0.003	0.003	0.000	0.000	0.000	0.000
29	A	38	TRP	0	0.004	0.006	38.933	0.000	0.000	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.872	0.943	34.902	0.074	0.074	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.029	-0.023	34.103	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	41	TYR	0	-0.003	0.003	26.630	0.008	0.008	0.000	0.000	0.000	0.000
33	A	42	TRP	0	0.025	-0.015	28.772	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.024	0.017	27.202	0.008	0.008	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.050	0.020	27.637	0.010	0.010	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.047	-0.018	28.211	0.009	0.009	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.864	-0.932	32.011	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	47	PHE	0	0.018	-0.001	33.789	0.006	0.006	0.000	0.000	0.000	0.000
39	A	48	ASP	-1	-0.855	-0.914	37.688	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	49	VAL	0	0.006	0.005	39.782	0.004	0.004	0.000	0.000	0.000	0.000
41	A	50	SER	0	0.015	0.008	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.075	0.031	43.851	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.967	0.978	46.785	0.043	0.043	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.119	-0.049	49.872	0.000	0.000	0.000	0.000	0.000	0.000
45	A	54	MET	0	0.111	0.050	49.047	0.001	0.001	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.036	0.035	52.420	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.005	-0.002	55.824	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.032	0.016	51.334	0.001	0.001	0.000	0.000	0.000	0.000
49	A	58	THR	0	0.018	-0.015	54.302	0.001	0.001	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.933	0.975	56.858	0.033	0.033	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.046	-0.016	57.948	0.001	0.001	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.833	0.939	55.298	0.040	0.040	0.000	0.000	0.000	0.000
53	A	62	THR	0	-0.057	-0.019	59.617	0.001	0.001	0.000	0.000	0.000	0.000
54	A	70	ALA	0	0.018	-0.005	64.042	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	MET	0	0.061	0.032	63.265	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	THR	0	0.031	0.008	59.725	0.000	0.000	0.000	0.000	0.000	0.000
57	A	73	ARG	1	0.955	0.978	60.662	0.028	0.028	0.000	0.000	0.000	0.000
58	A	74	ASN	0	-0.008	-0.025	62.086	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	75	LEU	0	0.028	0.029	59.921	0.000	0.000	0.000	0.000	0.000	0.000
60	A	76	PHE	0	-0.022	-0.004	55.474	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	PRO	0	0.063	0.025	58.832	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	HIS	0	0.017	0.012	54.340	0.000	0.000	0.000	0.000	0.000	0.000
63	A	79	LEU	0	0.016	0.007	52.770	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	80	PHE	0	-0.045	-0.036	56.118	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	81	GLN	0	-0.035	-0.001	59.072	0.000	0.000	0.000	0.000	0.000	0.000
66	A	82	ASN	0	0.053	0.029	56.503	0.000	0.000	0.000	0.000	0.000	0.000
67	A	83	PRO	0	-0.041	-0.028	57.936	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	84	ASN	0	-0.017	-0.015	55.321	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.039	0.002	53.276	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	86	VAL	0	-0.014	-0.019	49.143	0.000	0.000	0.000	0.000	0.000	0.000
71	A	87	ILE	0	-0.018	-0.003	49.859	0.000	0.000	0.000	0.000	0.000	0.000
72	A	88	GLN	0	-0.020	-0.004	44.208	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	89	SER	0	0.021	0.027	42.329	0.003	0.003	0.000	0.000	0.000	0.000
74	A	90	PRO	0	0.079	0.019	44.222	0.000	0.000	0.000	0.000	0.000	0.000
75	A	91	ILE	0	0.009	0.015	38.215	0.001	0.001	0.000	0.000	0.000	0.000
76	A	92	TRP	0	0.009	-0.001	39.752	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	93	ALA	0	0.052	0.018	41.161	0.001	0.001	0.000	0.000	0.000	0.000
78	A	94	LEU	0	-0.008	0.007	37.188	0.002	0.002	0.000	0.000	0.000	0.000
79	A	95	ARG	1	0.802	0.903	33.393	0.095	0.095	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.039	0.025	37.667	0.000	0.000	0.000	0.000	0.000	0.000
81	A	97	ILE	0	-0.012	-0.005	39.974	0.002	0.002	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.049	-0.018	34.300	0.002	0.002	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.017	0.010	35.793	0.001	0.001	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.031	0.011	36.827	0.002	0.002	0.000	0.000	0.000	0.000
85	A	101	GLY	0	0.038	0.025	37.818	0.003	0.003	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.058	-0.034	31.867	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	GLN	0	-0.003	-0.010	35.163	0.005	0.005	0.000	0.000	0.000	0.000
88	A	104	ASP	-1	-0.924	-0.962	37.624	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	105	GLN	0	0.013	-0.001	31.359	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.071	-0.041	34.149	0.003	0.003	0.000	0.000	0.000	0.000
91	A	107	LEU	0	-0.039	-0.023	35.422	0.002	0.002	0.000	0.000	0.000	0.000
92	A	108	ASP	-1	-0.927	-0.938	37.559	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	109	HIS	0	-0.135	-0.060	32.339	0.003	0.003	0.000	0.000	0.000	0.000
94	A	110	SER	0	0.037	0.013	34.434	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	111	LEU	0	-0.011	-0.017	32.218	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.039	-0.014	31.003	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.842	-0.914	28.443	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	114	PRO	0	-0.004	-0.018	23.903	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.031	-0.023	26.066	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	116	THR	0	0.068	0.040	27.717	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.016	0.017	28.324	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	118	ALA	0	-0.050	-0.036	25.449	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.013	-0.002	27.376	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.060	0.034	30.610	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	121	LEU	0	0.002	-0.003	26.936	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	122	ILE	0	-0.032	-0.020	26.060	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	123	SER	0	-0.010	-0.002	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	124	ASP	-1	-0.836	-0.921	33.238	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	125	TRP	0	-0.084	-0.031	29.413	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	126	LEU	0	-0.046	-0.024	32.308	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	LEU	0	0.038	0.019	34.539	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	THR	0	-0.060	-0.029	36.334	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	THR	0	-0.079	-0.030	34.054	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	130	THR	0	0.001	-0.019	36.563	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.011	0.007	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	132	THR	0	0.053	0.013	31.186	0.003	0.003	0.000	0.000	0.000	0.000
117	A	133	HIS	0	-0.019	-0.010	22.686	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	134	PHE	0	0.021	0.022	26.611	0.003	0.003	0.000	0.000	0.000	0.000
119	A	135	ASN	0	0.015	-0.019	23.987	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.017	0.032	22.590	0.004	0.004	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.930	0.942	21.453	0.204	0.204	0.000	0.000	0.000	0.000
122	A	138	THR	0	0.022	0.025	22.505	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.964	0.964	17.020	0.299	0.299	0.000	0.000	0.000	0.000
124	A	140	SER	0	0.038	0.028	18.946	0.009	0.009	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.086	0.046	20.810	0.009	0.009	0.000	0.000	0.000	0.000
126	A	142	LYS	1	0.912	0.958	17.389	0.293	0.293	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.862	-0.935	15.587	-0.191	-0.191	0.000	0.000	0.000	0.000
128	A	144	GLN	0	-0.040	-0.022	17.250	0.030	0.030	0.000	0.000	0.000	0.000
129	A	145	LEU	0	0.005	0.007	19.278	0.014	0.014	0.000	0.000	0.000	0.000
130	A	146	SER	0	-0.029	-0.027	18.663	0.011	0.011	0.000	0.000	0.000	0.000
131	A	147	LEU	0	0.084	0.023	20.162	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.970	0.985	21.858	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	149	MET	0	-0.044	0.009	22.785	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	150	LEU	0	0.040	0.023	23.647	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	151	SER	0	-0.011	-0.008	25.801	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.028	0.006	27.874	0.000	0.000	0.000	0.000	0.000	0.000
137	A	153	ILE	0	0.023	0.028	27.140	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.839	0.919	27.833	0.047	0.047	0.000	0.000	0.000	0.000
139	A	155	SER	0	-0.018	-0.005	31.524	0.001	0.001	0.000	0.000	0.000	0.000
140	A	156	ASN	0	-0.002	-0.015	33.196	0.002	0.002	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.015	0.027	33.516	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	158	LEU	0	0.003	-0.003	35.112	0.000	0.000	0.000	0.000	0.000	0.000
143	A	159	GLN	0	-0.003	0.005	37.682	0.000	0.000	0.000	0.000	0.000	0.000
144	A	160	PHE	0	0.028	0.010	39.052	0.001	0.001	0.000	0.000	0.000	0.000
145	A	161	ILE	0	0.004	-0.009	38.191	0.000	0.000	0.000	0.000	0.000	0.000
146	A	162	ASN	0	-0.034	-0.026	41.197	0.002	0.002	0.000	0.000	0.000	0.000
147	A	163	LYS	1	0.926	0.978	42.813	0.019	0.019	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.016	-0.008	43.190	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	ASP	-1	-0.960	-0.985	45.788	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	166	ALA	0	0.001	0.015	47.601	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	LEU	0	-0.079	-0.011	48.884	0.001	0.001	0.000	0.000	0.000	0.000
152	A	168	HIS	0	0.016	0.002	51.671	0.000	0.000	0.000	0.000	0.000	0.000
153	A	169	VAL	0	-0.036	-0.029	54.922	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	VAL	0	-0.005	-0.005	56.298	0.001	0.001	0.000	0.000	0.000	0.000
155	A	171	ASN	0	-0.033	-0.033	58.307	0.000	0.000	0.000	0.000	0.000	0.000
156	A	172	TYR	0	0.014	-0.004	61.668	0.000	0.000	0.000	0.000	0.000	0.000
157	A	173	ASN	0	-0.006	0.000	63.679	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.014	0.018	60.777	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.026	0.006	58.260	0.000	0.000	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.014	0.004	51.201	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	SER	0	0.044	0.019	54.070	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.020	-0.016	51.081	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	179	ILE	0	0.017	0.016	45.452	0.002	0.002	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.953	-0.973	47.895	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.029	-0.012	41.485	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.024	0.015	44.853	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	183	THR	0	-0.003	-0.005	40.356	0.000	0.000	0.000	0.000	0.000	0.000
168	A	184	SER	0	-0.030	-0.027	41.813	0.001	0.001	0.000	0.000	0.000	0.000
169	A	185	THR	0	-0.042	-0.022	40.760	0.001	0.001	0.000	0.000	0.000	0.000
170	A	186	HIS	0	0.016	0.007	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	187	THR	0	0.040	0.033	44.410	0.003	0.003	0.000	0.000	0.000	0.000
172	A	188	ILE	0	-0.009	-0.003	41.249	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	189	ILE	0	0.030	0.021	45.773	0.002	0.002	0.000	0.000	0.000	0.000
174	A	190	ILE	0	-0.020	-0.012	43.647	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	191	THR	0	0.032	0.005	48.174	0.003	0.003	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.820	0.913	50.725	0.024	0.024	0.000	0.000	0.000	0.000
177	A	193	THR	0	-0.019	-0.027	52.489	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	ASN	0	0.043	-0.004	54.244	0.000	0.000	0.000	0.000	0.000	0.000
179	A	195	MET	0	-0.073	-0.031	53.886	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.001	0.014	50.383	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	PHE	0	0.030	0.013	47.068	0.001	0.001	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.027	-0.003	48.686	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	199	VAL	0	-0.006	0.004	44.281	0.001	0.001	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.841	-0.947	47.717	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	201	VAL	0	0.015	0.006	43.549	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.032	-0.023	46.872	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.898	-0.941	44.556	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	217	VAL	0	-0.013	0.006	50.248	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	LYS	1	0.943	0.986	43.741	0.061	0.061	0.000	0.000	0.000	0.000
190	A	219	PHE	0	0.045	0.004	48.409	0.001	0.001	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.024	-0.040	46.606	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	221	LEU	0	-0.023	0.001	48.551	0.002	0.002	0.000	0.000	0.000	0.000
193	A	222	LEU	0	-0.009	0.007	42.532	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	223	HIS	0	0.000	-0.005	46.697	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLU	-1	-0.764	-0.898	46.484	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.060	-0.040	46.493	0.000	0.000	0.000	0.000	0.000	0.000
197	A	226	ALA	0	0.014	0.016	41.807	0.000	0.000	0.000	0.000	0.000	0.000
198	A	227	PHE	0	-0.001	-0.022	40.284	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.920	0.973	43.155	0.029	0.029	0.000	0.000	0.000	0.000
200	A	229	PRO	0	0.006	0.008	40.239	0.002	0.002	0.000	0.000	0.000	0.000
201	A	230	PHE	0	-0.041	-0.011	36.315	0.002	0.002	0.000	0.000	0.000	0.000
202	A	231	THR	0	-0.023	0.011	41.115	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:MET)