FMO DATABASE

FMODB ID: NN5YQ

Calculation Name: 4RL9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL9

Chain ID: A

ChEMBL ID:

UniProt ID: A6XB80

Base Structure: X-ray

Registration Date: 2023-09-24

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2045163.630099
FMO2-HF: Nuclear repulsion	1967610.767947
FMO2-HF: Total energy	-77552.862153
FMO2-MP2: Total energy	-77782.301261

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:17:ILE)

Summations of interaction energy for fragment #1(A:17:ILE)

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.
-7.567	-2.624	0.646	-2.13	-3.459	-0.003

Interaction energy analysis for fragmet #1(A:17:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.023

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	19	VAL	0	-0.011	0.002	2.718	-4.761	-1.855	0.442	-1.404	-1.944	-0.008
4	A	20	GLY	0	-0.003	-0.022	5.391	0.275	0.362	-0.001	-0.002	-0.084	0.000
5	A	21	ALA	0	-0.021	-0.008	7.611	0.157	0.157	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.813	0.894	10.392	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.010	0.026	14.120	0.054	0.054	0.000	0.000	0.000	0.000
8	A	24	GLU	-1	-0.798	-0.880	17.417	0.103	0.103	0.000	0.000	0.000	0.000
9	A	25	VAL	0	0.053	0.016	20.300	0.015	0.015	0.000	0.000	0.000	0.000
10	A	26	GLY	0	-0.002	-0.020	23.942	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	27	THR	0	0.049	0.034	26.283	0.004	0.004	0.000	0.000	0.000	0.000
12	A	28	THR	0	0.035	0.042	23.586	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.051	0.028	24.893	0.016	0.016	0.000	0.000	0.000	0.000
14	A	30	TYR	0	-0.042	-0.033	22.899	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.025	0.018	19.550	0.019	0.019	0.000	0.000	0.000	0.000
16	A	32	GLY	0	-0.029	-0.015	16.122	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	33	ALA	0	0.000	0.008	13.135	0.062	0.062	0.000	0.000	0.000	0.000
18	A	34	LEU	0	-0.014	-0.006	6.832	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.027	0.017	8.189	0.161	0.161	0.000	0.000	0.000	0.000
20	A	36	TRP	0	-0.009	0.000	3.090	-5.216	-3.485	0.205	-0.690	-1.246	0.005
21	A	37	GLN	0	-0.007	-0.024	6.312	0.177	0.177	0.000	0.000	0.000	0.000
22	A	38	ALA	0	-0.007	0.016	7.226	-0.276	-0.276	0.000	0.000	0.000	0.000
23	A	39	ASN	0	0.030	-0.001	8.229	-0.140	-0.140	0.000	0.000	0.000	0.000
24	A	40	PRO	0	-0.004	-0.013	11.383	0.034	0.034	0.000	0.000	0.000	0.000
25	A	41	TYR	0	-0.014	0.000	14.116	0.009	0.009	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.012	0.024	11.562	0.044	0.044	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.010	-0.001	9.922	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.027	-0.011	8.817	0.096	0.096	0.000	0.000	0.000	0.000
29	A	45	ALA	0	0.057	0.033	10.314	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.007	0.002	10.224	0.062	0.062	0.000	0.000	0.000	0.000
31	A	47	GLY	0	0.000	-0.011	12.095	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	48	TYR	0	-0.038	-0.026	14.792	0.025	0.025	0.000	0.000	0.000	0.000
33	A	49	ASN	0	-0.136	-0.084	17.720	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	50	GLY	0	0.074	0.020	21.141	0.014	0.014	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.018	-0.012	23.997	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	52	ASP	-1	-0.860	-0.926	27.201	0.102	0.102	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.103	-0.036	28.575	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	54	SER	0	0.059	0.024	32.671	0.002	0.002	0.000	0.000	0.000	0.000
39	A	55	TRP	0	-0.108	-0.052	32.233	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	56	THR	0	0.005	0.012	38.534	0.001	0.001	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.998	-1.012	41.924	0.018	0.018	0.000	0.000	0.000	0.000
42	A	65	LYS	1	0.846	0.935	47.824	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	66	TYR	0	0.006	-0.018	43.661	0.001	0.001	0.000	0.000	0.000	0.000
44	A	67	ASP	-1	-0.831	-0.895	42.096	0.030	0.030	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.044	-0.028	35.944	0.001	0.001	0.000	0.000	0.000	0.000
46	A	69	ASP	-1	-0.822	-0.910	35.984	0.048	0.048	0.000	0.000	0.000	0.000
47	A	70	MET	0	-0.070	-0.021	30.454	0.002	0.002	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.850	-0.895	30.683	0.079	0.079	0.000	0.000	0.000	0.000
49	A	72	ASN	0	-0.009	-0.030	26.241	0.005	0.005	0.000	0.000	0.000	0.000
50	A	73	ASN	0	0.022	0.022	23.800	0.011	0.011	0.000	0.000	0.000	0.000
51	A	74	ASN	0	0.002	0.001	22.172	0.002	0.002	0.000	0.000	0.000	0.000
52	A	75	VAL	0	-0.001	0.007	16.495	0.006	0.006	0.000	0.000	0.000	0.000
53	A	76	TYR	0	-0.030	-0.024	15.848	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.010	-0.008	11.845	0.082	0.082	0.000	0.000	0.000	0.000
55	A	78	ASN	0	0.023	0.010	14.715	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.016	-0.013	13.649	0.056	0.056	0.000	0.000	0.000	0.000
57	A	80	GLU	-1	-0.886	-0.952	13.957	0.019	0.019	0.000	0.000	0.000	0.000
58	A	81	ILE	0	-0.011	-0.016	14.845	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	82	ARG	1	0.914	0.977	15.526	0.135	0.135	0.000	0.000	0.000	0.000
60	A	83	PRO	0	0.034	0.009	18.564	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	84	TRP	0	0.013	0.000	21.428	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	85	GLY	0	0.020	0.004	17.467	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	86	ALA	0	-0.032	-0.027	17.655	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	87	SER	0	-0.029	0.005	19.050	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	88	THR	0	0.004	-0.007	21.217	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	89	ASN	0	0.025	0.011	23.179	0.001	0.001	0.000	0.000	0.000	0.000
67	A	90	PRO	0	0.026	-0.011	21.999	0.003	0.003	0.000	0.000	0.000	0.000
68	A	91	TRP	0	0.028	0.025	22.680	0.002	0.002	0.000	0.000	0.000	0.000
69	A	92	ALA	0	0.016	0.003	24.554	0.007	0.007	0.000	0.000	0.000	0.000
70	A	93	GLN	0	-0.037	-0.023	16.794	0.006	0.006	0.000	0.000	0.000	0.000
71	A	94	GLY	0	0.014	0.012	19.541	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.046	-0.019	20.593	0.014	0.014	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.081	-0.088	18.541	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	97	ILE	0	0.022	0.026	20.243	0.004	0.004	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.016	-0.002	18.665	0.008	0.008	0.000	0.000	0.000	0.000
76	A	99	ALA	0	0.022	0.012	18.485	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	100	GLY	0	-0.004	0.000	17.907	0.048	0.048	0.000	0.000	0.000	0.000
78	A	101	ALA	0	-0.019	0.004	18.603	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	102	ALA	0	0.009	0.002	19.144	0.043	0.043	0.000	0.000	0.000	0.000
80	A	103	TYR	0	-0.025	0.019	20.877	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	104	LEU	0	-0.029	-0.039	22.761	0.000	0.000	0.000	0.000	0.000	0.000
82	A	105	ASP	-1	-0.910	-0.963	25.480	0.138	0.138	0.000	0.000	0.000	0.000
83	A	106	ASN	0	-0.002	-0.016	26.543	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	107	ASP	-1	-0.835	-0.903	29.889	0.098	0.098	0.000	0.000	0.000	0.000
85	A	108	TYR	0	-0.054	-0.043	29.476	0.000	0.000	0.000	0.000	0.000	0.000
86	A	109	ASP	-1	-0.826	-0.916	35.387	0.064	0.064	0.000	0.000	0.000	0.000
87	A	110	LEU	0	-0.032	-0.015	38.751	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	111	ALA	0	-0.013	-0.012	41.466	0.001	0.001	0.000	0.000	0.000	0.000
89	A	112	LYS	1	0.875	0.950	44.784	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.942	0.968	47.741	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	114	ILE	0	-0.080	-0.046	50.692	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.025	0.011	54.036	0.001	0.001	0.000	0.000	0.000	0.000
93	A	116	ASN	0	0.034	-0.011	56.873	0.000	0.000	0.000	0.000	0.000	0.000
94	A	117	GLY	0	-0.025	0.000	60.162	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.918	-0.934	55.514	0.015	0.015	0.000	0.000	0.000	0.000
96	A	119	THR	0	-0.043	-0.041	55.373	0.001	0.001	0.000	0.000	0.000	0.000
97	A	120	LEU	0	-0.025	-0.019	50.860	0.000	0.000	0.000	0.000	0.000	0.000
98	A	121	SER	0	-0.009	-0.014	50.450	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	ILE	0	0.014	-0.002	49.235	0.001	0.001	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.794	-0.873	48.574	0.032	0.032	0.000	0.000	0.000	0.000
101	A	124	GLY	0	-0.036	-0.018	49.556	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.877	0.947	51.414	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	126	ASN	0	0.000	0.003	53.582	0.001	0.001	0.000	0.000	0.000	0.000
104	A	127	TYR	0	-0.026	-0.029	54.430	0.000	0.000	0.000	0.000	0.000	0.000
105	A	128	GLN	0	0.009	0.006	56.772	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	129	GLN	0	0.046	0.024	58.796	0.000	0.000	0.000	0.000	0.000	0.000
107	A	130	ALA	0	-0.048	-0.006	59.861	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	131	VAL	0	-0.025	-0.034	61.749	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	132	PRO	0	-0.001	-0.011	62.196	0.001	0.001	0.000	0.000	0.000	0.000
110	A	133	GLY	0	-0.047	-0.004	63.132	0.000	0.000	0.000	0.000	0.000	0.000
111	A	134	GLN	0	-0.009	0.007	58.685	0.000	0.000	0.000	0.000	0.000	0.000
112	A	135	GLU	-1	-0.902	-0.953	52.720	0.028	0.028	0.000	0.000	0.000	0.000
113	A	136	GLY	0	0.080	0.055	55.365	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLY	0	0.010	-0.012	51.344	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	138	VAL	0	-0.031	-0.013	47.596	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	ARG	1	0.924	0.975	41.625	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	140	GLY	0	-0.009	-0.009	43.418	0.000	0.000	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.968	1.003	37.338	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	142	MET	0	-0.033	-0.022	36.397	0.000	0.000	0.000	0.000	0.000	0.000
120	A	143	SER	0	-0.001	0.001	34.279	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	TYR	0	-0.026	-0.017	30.548	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	145	LYS	1	0.949	0.980	27.943	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	146	ASN	0	-0.080	-0.048	27.567	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.888	-0.945	25.924	0.215	0.215	0.000	0.000	0.000	0.000
125	A	148	ILE	0	-0.040	-0.033	22.337	0.030	0.030	0.000	0.000	0.000	0.000
126	A	149	ALA	0	0.010	0.023	24.256	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	150	PRO	0	-0.025	-0.016	23.394	0.021	0.021	0.000	0.000	0.000	0.000
128	A	151	TYR	0	-0.039	-0.041	20.623	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	152	LEU	0	-0.037	-0.027	22.833	0.009	0.009	0.000	0.000	0.000	0.000
130	A	153	GLY	0	0.029	0.020	23.075	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	154	PHE	0	-0.042	-0.028	23.356	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	155	GLY	0	0.056	0.036	21.893	0.002	0.002	0.000	0.000	0.000	0.000
133	A	156	PHE	0	-0.086	-0.040	22.681	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.044	0.012	17.721	0.005	0.005	0.000	0.000	0.000	0.000
135	A	158	PRO	0	-0.028	0.011	18.590	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	159	LYS	1	0.941	0.964	13.607	0.447	0.447	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.007	0.003	18.579	0.015	0.015	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.008	-0.017	17.780	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.934	0.954	13.945	0.411	0.411	0.000	0.000	0.000	0.000
140	A	163	ASN	0	-0.014	0.001	12.278	0.010	0.010	0.000	0.000	0.000	0.000
141	A	164	TRP	0	0.082	0.054	13.755	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	165	GLY	0	0.007	-0.011	16.310	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	166	VAL	0	0.001	0.027	17.806	0.007	0.007	0.000	0.000	0.000	0.000
144	A	167	PHE	0	-0.035	-0.027	18.211	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	168	GLY	0	0.031	0.029	20.853	0.008	0.008	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.835	-0.875	19.808	0.093	0.093	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.000	-0.007	23.684	0.003	0.003	0.000	0.000	0.000	0.000
148	A	171	GLY	0	0.028	0.011	25.696	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	172	ALA	0	-0.035	-0.007	26.508	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	173	TYR	0	0.031	0.017	21.906	0.021	0.021	0.000	0.000	0.000	0.000
151	A	174	TYR	0	-0.053	-0.011	27.291	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.037	-0.042	28.913	0.011	0.011	0.000	0.000	0.000	0.000
153	A	176	GLY	0	0.012	0.018	30.985	0.002	0.002	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.053	-0.028	34.547	0.003	0.003	0.000	0.000	0.000	0.000
155	A	178	PRO	0	0.011	0.033	35.207	0.004	0.004	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.914	0.948	36.571	-0.089	-0.089	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.036	0.010	38.632	0.000	0.000	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.999	-0.986	41.409	0.064	0.064	0.000	0.000	0.000	0.000
159	A	182	LEU	0	0.023	0.002	43.632	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	183	THR	0	-0.044	-0.002	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	184	GLN	0	0.007	-0.028	49.214	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	185	TYR	0	0.014	0.021	48.488	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	ASN	0	-0.029	-0.043	54.439	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	187	LEU	0	0.028	0.016	53.153	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.010	-0.009	57.789	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	PRO	0	0.019	0.015	59.300	0.000	0.000	0.000	0.000	0.000	0.000
167	A	190	VAL	0	-0.002	0.014	59.055	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	191	THR	0	-0.039	-0.035	61.754	0.000	0.000	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.062	0.017	63.982	0.000	0.000	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.050	-0.004	57.370	0.000	0.000	0.000	0.000	0.000	0.000
171	A	194	PRO	0	-0.013	-0.014	60.743	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	THR	0	-0.023	-0.007	56.220	0.001	0.001	0.000	0.000	0.000	0.000
173	A	196	SER	0	0.063	0.041	58.720	0.000	0.000	0.000	0.000	0.000	0.000
174	A	197	ALA	0	0.072	0.027	54.911	0.001	0.001	0.000	0.000	0.000	0.000
175	A	198	GLN	0	0.010	-0.003	52.934	0.001	0.001	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.859	-0.922	53.922	0.032	0.032	0.000	0.000	0.000	0.000
177	A	200	ALA	0	-0.083	-0.032	52.860	0.001	0.001	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.014	-0.004	49.510	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.883	-0.944	49.125	0.042	0.042	0.000	0.000	0.000	0.000
180	A	203	LYS	1	0.797	0.894	49.747	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.861	-0.936	45.579	0.040	0.040	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.009	-0.006	44.947	0.003	0.003	0.000	0.000	0.000	0.000
183	A	206	ASN	0	-0.026	-0.029	44.662	0.006	0.006	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.936	-0.952	45.329	0.041	0.041	0.000	0.000	0.000	0.000
185	A	208	ILE	0	0.041	0.007	39.719	0.003	0.003	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.872	0.941	40.643	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	210	ASN	0	-0.038	-0.015	41.814	0.005	0.005	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.870	-0.928	42.869	0.050	0.050	0.000	0.000	0.000	0.000
189	A	212	ASN	0	0.026	0.024	39.404	0.002	0.002	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.857	0.926	38.069	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	214	TYR	0	-0.023	-0.011	36.808	0.002	0.002	0.000	0.000	0.000	0.000
192	A	215	GLU	-1	-0.891	-0.940	35.027	0.086	0.086	0.000	0.000	0.000	0.000
193	A	216	TRP	0	-0.032	-0.022	28.081	0.013	0.013	0.000	0.000	0.000	0.000
194	A	217	MET	0	0.026	0.027	27.583	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	218	PRO	0	-0.034	-0.006	29.243	0.008	0.008	0.000	0.000	0.000	0.000
196	A	219	VAL	0	-0.002	-0.015	24.711	0.002	0.002	0.000	0.000	0.000	0.000
197	A	220	GLY	0	0.011	-0.009	26.682	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	221	LYS	1	0.887	0.969	19.951	-0.130	-0.130	0.000	0.000	0.000	0.000
199	A	222	VAL	0	0.004	-0.007	23.049	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.039	0.021	20.174	0.014	0.014	0.000	0.000	0.000	0.000
201	A	224	VAL	0	-0.067	-0.031	17.171	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	225	ASN	0	0.007	-0.002	13.676	0.040	0.040	0.000	0.000	0.000	0.000
203	A	226	PHE	0	-0.006	-0.010	10.774	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	227	TYR	0	-0.021	-0.017	9.237	0.001	0.001	0.000	0.000	0.000	0.000
205	A	228	TRP	0	-0.032	-0.027	3.675	0.467	0.686	0.000	-0.034	-0.185	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ILE)