FMO DATABASE

FMODB ID: N13LQ

Calculation Name: 4RLB-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5DL42

Base Structure: X-ray

Registration Date: 2021-09-07

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	214
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2149441.668992
FMO2-HF: Nuclear repulsion	2070074.415401
FMO2-HF: Total energy	-79367.253591
FMO2-MP2: Total energy	-79603.042322

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:13:ACE )

Summations of interaction energy for fragment #1(A:13:ACE )

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.
0.794	2.002	-0.005	-0.571	-0.633	-0.001

Interaction energy analysis for fragmet #1(A:13:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.012

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	15	GLN	0	0.024	0.026	3.874	0.450	1.658	-0.005	-0.571	-0.633	-0.001
4	A	16	LEU	0	0.014	-0.007	5.813	-0.157	-0.157	0.000	0.000	0.000	0.000
5	A	17	ILE	0	-0.013	0.007	7.293	0.159	0.159	0.000	0.000	0.000	0.000
6	A	18	PRO	0	-0.005	0.000	10.572	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	19	VAL	0	-0.040	-0.035	13.699	0.010	0.010	0.000	0.000	0.000	0.000
8	A	20	GLY	0	0.076	0.045	16.197	0.016	0.016	0.000	0.000	0.000	0.000
9	A	21	ALA	0	-0.040	-0.015	19.846	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	22	ARG	1	0.796	0.880	22.377	0.153	0.153	0.000	0.000	0.000	0.000
11	A	23	ALA	0	0.002	0.025	25.157	0.006	0.006	0.000	0.000	0.000	0.000
12	A	24	GLU	-1	-0.761	-0.834	26.818	-0.119	-0.119	0.000	0.000	0.000	0.000
13	A	25	VAL	0	0.035	0.007	30.385	0.006	0.006	0.000	0.000	0.000	0.000
14	A	26	GLY	0	0.031	-0.002	33.420	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	27	THR	0	0.002	0.007	34.990	0.002	0.002	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.003	0.006	32.542	0.004	0.004	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.053	0.028	35.684	0.002	0.002	0.000	0.000	0.000	0.000
18	A	30	TYR	0	-0.032	-0.027	33.687	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	31	GLY	0	0.018	0.001	31.100	0.002	0.002	0.000	0.000	0.000	0.000
20	A	32	GLY	0	-0.003	0.003	27.598	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	ALA	0	-0.026	-0.008	22.737	0.001	0.001	0.000	0.000	0.000	0.000
22	A	34	LEU	0	0.001	0.008	19.793	0.002	0.002	0.000	0.000	0.000	0.000
23	A	35	LEU	0	0.019	0.008	17.926	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	36	TRP	0	-0.014	-0.015	12.591	0.009	0.009	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.019	-0.018	12.007	0.042	0.042	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.014	0.006	7.310	0.007	0.007	0.000	0.000	0.000	0.000
27	A	39	ASN	0	-0.014	-0.029	6.876	0.026	0.026	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.019	-0.008	9.423	0.142	0.142	0.000	0.000	0.000	0.000
29	A	41	TYR	0	0.004	0.007	11.084	0.124	0.124	0.000	0.000	0.000	0.000
30	A	42	VAL	0	0.009	0.023	10.650	0.078	0.078	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.058	0.027	11.912	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	44	LEU	0	-0.063	-0.030	14.153	0.016	0.016	0.000	0.000	0.000	0.000
33	A	45	ALA	0	0.066	0.044	16.202	0.012	0.012	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.006	-0.009	19.639	0.006	0.006	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.026	0.011	21.637	0.005	0.005	0.000	0.000	0.000	0.000
36	A	48	TYR	0	-0.028	0.008	25.251	0.006	0.006	0.000	0.000	0.000	0.000
37	A	49	ASN	0	-0.091	-0.056	28.982	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	50	GLY	0	0.052	0.013	31.895	0.002	0.002	0.000	0.000	0.000	0.000
39	A	51	GLY	0	-0.017	-0.012	35.437	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.903	-0.942	38.698	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	53	ILE	0	-0.085	-0.038	38.491	0.000	0.000	0.000	0.000	0.000	0.000
42	A	54	SER	0	0.116	0.077	43.012	0.001	0.001	0.000	0.000	0.000	0.000
43	A	55	TRP	0	-0.115	-0.070	38.833	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.080	-0.058	44.256	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	ASP	-1	-0.870	-0.921	47.699	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	58	ASP	-1	-0.858	-0.922	51.191	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	59	LEU	0	-0.023	-0.001	48.808	0.000	0.000	0.000	0.000	0.000	0.000
48	A	60	SER	0	-0.077	-0.043	52.744	0.000	0.000	0.000	0.000	0.000	0.000
49	A	61	ILE	0	0.011	-0.009	50.643	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	62	ASN	0	-0.056	-0.033	55.175	0.001	0.001	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.015	0.005	58.190	0.000	0.000	0.000	0.000	0.000	0.000
52	A	64	THR	0	0.003	-0.002	55.173	0.001	0.001	0.000	0.000	0.000	0.000
53	A	65	LYS	1	0.926	0.985	55.328	0.025	0.025	0.000	0.000	0.000	0.000
54	A	66	TYR	0	-0.037	-0.020	50.161	0.000	0.000	0.000	0.000	0.000	0.000
55	A	67	ASP	-1	-0.855	-0.928	50.465	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	68	MET	0	-0.082	-0.060	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.803	-0.884	45.782	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	70	MET	0	-0.107	-0.068	39.705	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.846	-0.914	41.521	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	72	ASN	0	-0.075	-0.029	36.439	0.001	0.001	0.000	0.000	0.000	0.000
61	A	73	LYS	1	0.931	0.967	34.864	0.038	0.038	0.000	0.000	0.000	0.000
62	A	74	LEU	0	-0.013	0.017	29.445	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	75	ALA	0	0.004	-0.004	27.581	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	76	TYR	0	-0.084	-0.088	23.526	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	77	LEU	0	0.005	0.002	18.489	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	78	ASN	0	-0.024	-0.024	20.537	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	79	ALA	0	0.005	0.014	16.267	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.859	-0.932	16.700	-0.197	-0.197	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.027	-0.021	15.362	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	82	ARG	1	0.883	0.934	16.202	0.325	0.325	0.000	0.000	0.000	0.000
71	A	83	PRO	0	-0.011	-0.005	16.969	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	84	TRP	0	0.021	0.006	18.467	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	85	GLY	0	0.031	0.014	16.236	0.022	0.022	0.000	0.000	0.000	0.000
74	A	86	ALA	0	-0.022	-0.013	14.632	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	87	SER	0	-0.068	-0.016	16.419	0.038	0.038	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.020	-0.001	20.231	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	89	ASN	0	0.039	0.015	22.219	0.018	0.018	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.051	0.015	23.725	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	91	TRP	0	-0.006	-0.010	24.797	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.028	0.006	23.636	0.000	0.000	0.000	0.000	0.000	0.000
81	A	93	GLN	0	-0.003	0.002	18.398	0.005	0.005	0.000	0.000	0.000	0.000
82	A	94	GLY	0	-0.004	0.000	20.376	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	95	LEU	0	-0.032	0.005	22.925	0.004	0.004	0.000	0.000	0.000	0.000
84	A	96	TYR	0	-0.071	-0.081	20.104	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	97	VAL	0	0.003	0.017	20.782	0.025	0.025	0.000	0.000	0.000	0.000
86	A	98	ALA	0	0.020	0.012	20.465	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	99	ALA	0	-0.006	-0.016	20.601	0.018	0.018	0.000	0.000	0.000	0.000
88	A	100	GLY	0	-0.029	-0.023	20.627	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.021	-0.002	22.654	0.011	0.011	0.000	0.000	0.000	0.000
90	A	102	ALA	0	-0.031	-0.021	25.260	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	103	TYR	0	0.037	0.060	28.038	0.004	0.004	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.076	-0.065	30.583	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.810	-0.884	33.697	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	106	ASN	0	0.022	-0.001	35.322	0.001	0.001	0.000	0.000	0.000	0.000
95	A	107	GLN	0	0.003	0.009	38.771	0.001	0.001	0.000	0.000	0.000	0.000
96	A	108	TYR	0	0.008	0.001	37.859	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.800	-0.884	44.268	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	110	LEU	0	-0.060	-0.039	45.955	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	THR	0	-0.001	-0.010	49.384	0.002	0.002	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.938	0.984	51.770	0.033	0.033	0.000	0.000	0.000	0.000
101	A	113	ASN	0	0.016	-0.002	54.627	0.002	0.002	0.000	0.000	0.000	0.000
102	A	114	VAL	0	-0.023	-0.018	58.024	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.055	0.028	59.817	0.001	0.001	0.000	0.000	0.000	0.000
104	A	116	THR	0	-0.006	-0.052	62.597	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	ASN	0	-0.111	-0.050	65.550	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	ALA	0	0.004	0.029	60.805	0.000	0.000	0.000	0.000	0.000	0.000
107	A	119	SER	0	-0.057	-0.036	60.841	0.000	0.000	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.036	0.018	55.633	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.850	-0.933	55.433	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	122	ILE	0	-0.037	-0.018	53.653	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.780	-0.876	53.307	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	124	GLY	0	0.000	0.002	54.325	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.011	0.037	56.433	0.001	0.001	0.000	0.000	0.000	0.000
114	A	126	ARG	1	0.852	0.919	58.677	0.026	0.026	0.000	0.000	0.000	0.000
115	A	127	PHE	0	0.005	0.012	59.173	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.028	-0.029	62.011	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.035	0.027	63.807	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	GLY	0	0.010	0.018	64.796	0.001	0.001	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.032	-0.005	68.114	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.048	-0.013	68.156	0.000	0.000	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.047	0.046	64.185	0.000	0.000	0.000	0.000	0.000	0.000
122	A	134	VAL	0	-0.044	-0.025	60.915	0.001	0.001	0.000	0.000	0.000	0.000
123	A	135	SER	0	-0.059	-0.027	58.556	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	136	ILE	0	-0.003	-0.010	54.665	0.001	0.001	0.000	0.000	0.000	0.000
125	A	137	ALA	0	0.018	0.010	53.612	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	GLY	0	0.001	-0.011	50.399	0.000	0.000	0.000	0.000	0.000	0.000
127	A	139	ASN	0	-0.040	0.003	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.017	-0.022	43.550	0.000	0.000	0.000	0.000	0.000	0.000
129	A	141	LYS	1	0.825	0.907	40.179	0.039	0.039	0.000	0.000	0.000	0.000
130	A	142	TYR	0	-0.017	-0.024	37.874	0.000	0.000	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.860	-0.945	37.661	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	144	ASN	0	-0.073	-0.062	33.308	0.000	0.000	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.853	-0.915	31.946	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	146	ILE	0	-0.076	-0.041	25.948	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	147	ALA	0	0.027	0.022	29.909	0.000	0.000	0.000	0.000	0.000	0.000
136	A	148	PRO	0	-0.028	-0.015	27.056	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	149	TYR	0	-0.051	-0.058	24.875	0.008	0.008	0.000	0.000	0.000	0.000
138	A	150	ILE	0	-0.006	-0.003	24.625	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	151	GLY	0	0.046	0.023	25.424	0.013	0.013	0.000	0.000	0.000	0.000
140	A	152	PHE	0	-0.052	-0.023	25.189	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.058	0.030	24.966	0.012	0.012	0.000	0.000	0.000	0.000
142	A	154	PHE	0	-0.063	-0.028	25.159	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	155	ALA	0	0.051	0.010	22.364	0.009	0.009	0.000	0.000	0.000	0.000
144	A	156	PRO	0	-0.026	0.006	22.422	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	157	LYS	1	0.916	0.966	17.528	0.232	0.232	0.000	0.000	0.000	0.000
146	A	158	PHE	0	0.016	0.002	22.382	0.003	0.003	0.000	0.000	0.000	0.000
147	A	159	SER	0	-0.003	0.006	23.390	0.011	0.011	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.920	0.951	16.850	0.127	0.127	0.000	0.000	0.000	0.000
149	A	161	ASN	0	0.025	0.012	20.733	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	162	TRP	0	0.029	0.018	23.375	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	GLY	0	-0.009	-0.007	24.441	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	164	VAL	0	0.016	0.025	25.434	0.007	0.007	0.000	0.000	0.000	0.000
153	A	165	PHE	0	-0.033	-0.020	25.098	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.032	0.020	27.113	0.012	0.012	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.828	-0.853	24.833	-0.163	-0.163	0.000	0.000	0.000	0.000
156	A	168	VAL	0	0.002	0.003	28.597	0.011	0.011	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.044	0.012	29.227	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	170	ALA	0	-0.044	-0.020	29.944	0.009	0.009	0.000	0.000	0.000	0.000
159	A	171	TYR	0	0.037	0.015	27.821	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	172	TYR	0	-0.016	0.006	31.114	0.006	0.006	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.020	-0.033	33.001	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.020	0.021	35.081	0.003	0.003	0.000	0.000	0.000	0.000
163	A	175	ASN	0	-0.073	-0.041	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	PRO	0	-0.002	0.021	41.541	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.944	0.970	42.624	0.033	0.033	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.017	-0.017	45.735	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.020	0.002	48.201	0.002	0.002	0.000	0.000	0.000	0.000
168	A	180	LEU	0	-0.051	-0.027	50.461	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	181	ALA	0	0.026	0.021	53.743	0.001	0.001	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.032	-0.049	56.943	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	183	ASN	0	0.026	0.021	59.732	0.000	0.000	0.000	0.000	0.000	0.000
172	A	184	ASN	0	-0.026	-0.039	62.821	0.001	0.001	0.000	0.000	0.000	0.000
173	A	185	ASP	-1	-0.767	-0.844	61.685	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	186	ALA	0	0.001	-0.009	64.032	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	LEU	0	-0.028	-0.002	63.974	0.000	0.000	0.000	0.000	0.000	0.000
176	A	188	ILE	0	-0.020	-0.017	65.265	0.000	0.000	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.026	0.025	63.273	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	SER	0	-0.039	-0.017	62.332	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	ASP	-1	-0.858	-0.938	60.693	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	192	GLY	0	-0.001	-0.008	64.100	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	ARG	1	0.701	0.843	57.058	0.027	0.027	0.000	0.000	0.000	0.000
182	A	194	THR	0	0.049	0.021	64.071	0.000	0.000	0.000	0.000	0.000	0.000
183	A	195	LEU	0	0.028	0.041	58.870	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.048	0.012	59.884	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	197	LYS	1	0.884	0.952	59.749	0.022	0.022	0.000	0.000	0.000	0.000
186	A	198	THR	0	-0.033	-0.048	57.017	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.001	0.002	55.034	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	200	ASP	-1	-0.860	-0.922	54.866	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.881	-0.949	54.793	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	202	GLN	0	-0.037	-0.026	49.102	0.000	0.000	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.849	-0.926	50.449	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	204	ARG	1	0.934	0.976	49.935	0.025	0.025	0.000	0.000	0.000	0.000
193	A	205	LYS	1	0.879	0.935	48.533	0.031	0.031	0.000	0.000	0.000	0.000
194	A	206	ILE	0	-0.014	0.000	45.043	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	207	ALA	0	0.046	0.028	44.939	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	208	ASN	0	-0.096	-0.062	45.251	0.001	0.001	0.000	0.000	0.000	0.000
197	A	209	ASP	-1	-0.916	-0.957	44.347	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.858	-0.949	39.940	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	211	LYS	1	0.872	0.938	39.650	0.044	0.044	0.000	0.000	0.000	0.000
200	A	212	TYR	0	0.000	-0.021	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	213	LYS	1	0.863	0.969	37.454	0.045	0.045	0.000	0.000	0.000	0.000
202	A	214	TRP	0	-0.031	0.000	30.980	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.015	0.018	34.963	0.003	0.003	0.000	0.000	0.000	0.000
204	A	216	PRO	0	-0.029	-0.011	34.206	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	217	VAL	0	-0.004	-0.012	30.877	0.003	0.003	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.025	0.013	32.533	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	219	LYS	1	0.891	0.960	26.927	0.117	0.117	0.000	0.000	0.000	0.000
208	A	220	VAL	0	0.014	0.009	30.408	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	221	GLY	0	0.039	0.011	29.225	0.005	0.005	0.000	0.000	0.000	0.000
210	A	222	VAL	0	-0.062	-0.028	27.771	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	223	ASN	0	-0.015	-0.014	22.464	0.001	0.001	0.000	0.000	0.000	0.000
212	A	224	PHE	0	-0.004	-0.014	23.671	0.007	0.007	0.000	0.000	0.000	0.000
213	A	225	TYR	0	-0.072	-0.044	18.922	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	226	TRP	-1	-0.918	-0.954	19.390	-0.091	-0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ACE )