FMO DATABASE

FMODB ID: N9R7Q

Calculation Name: 5CYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CYL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU7

Base Structure: X-ray

Registration Date: 2023-09-20

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4498355.723151
FMO2-HF: Nuclear repulsion	4366401.922295
FMO2-HF: Total energy	-131953.800856
FMO2-MP2: Total energy	-132344.336351

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-38.129	-38.027	33.457	-15.853	-17.706	-0.03

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.035

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	5	VAL	0	0.039	0.019	3.817	-0.901	1.183	-0.027	-1.064	-0.993	0.005
4	A	6	ALA	0	-0.055	-0.032	6.945	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.006	-0.010	8.702	0.630	0.630	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.051	-0.036	12.398	0.040	0.040	0.000	0.000	0.000	0.000
7	A	9	CYS	0	-0.062	-0.009	11.695	0.061	0.061	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.031	-0.009	14.792	0.176	0.176	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.032	0.009	16.263	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.881	-0.939	18.773	-0.953	-0.953	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.013	-0.014	20.520	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.077	0.057	22.339	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.868	0.933	22.850	0.429	0.429	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.078	0.037	25.762	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.030	-0.019	26.678	0.027	0.027	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.016	0.001	30.058	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	TRP	0	0.004	-0.001	32.285	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.968	0.985	32.323	0.119	0.119	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.026	-0.003	35.584	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.127	-0.034	33.965	0.004	0.004	0.000	0.000	0.000	0.000
21	A	23	ASN	0	0.009	-0.002	36.785	0.016	0.016	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.937	-0.968	40.284	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.027	-0.015	43.708	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.038	0.032	45.474	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.035	-0.014	48.648	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.009	-0.016	49.826	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.023	0.007	43.640	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.056	0.039	43.535	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.959	0.977	43.203	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.016	-0.010	39.176	0.009	0.009	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.044	-0.020	37.975	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.022	-0.011	33.734	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.034	0.015	36.952	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.006	-0.008	36.125	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.010	0.000	30.997	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.876	0.976	28.622	0.307	0.307	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.021	0.009	25.567	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.027	-0.005	23.343	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.030	-0.063	19.523	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.058	-0.026	18.939	0.016	0.016	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.014	0.000	16.209	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.036	-0.025	12.250	0.085	0.085	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.003	0.004	12.754	-0.421	-0.421	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.035	-0.016	5.990	0.334	0.334	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.886	0.941	11.245	2.398	2.398	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.027	0.057	6.572	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.060	-0.031	8.315	1.259	1.259	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.027	0.009	6.829	-0.890	-0.890	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.003	-0.004	6.535	0.827	0.827	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.072	-0.043	6.487	-0.618	-0.618	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.858	-0.906	6.572	1.089	1.089	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.003	-0.002	2.291	-2.184	-1.534	2.786	-1.541	-1.895	0.005
53	A	55	HIS	0	-0.010	-0.016	2.045	1.517	0.966	1.717	0.535	-1.701	-0.011
54	A	56	GLU	-1	-0.862	-0.950	3.030	-0.939	1.120	0.230	-1.092	-1.197	-0.010
55	A	57	LEU	0	0.012	0.015	5.571	0.048	0.048	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.021	-0.016	8.080	0.408	0.408	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.009	-0.002	11.275	-0.133	-0.133	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.030	0.005	14.198	0.186	0.186	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.028	-0.013	17.534	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	62	ASN	0	0.033	-0.008	21.166	0.016	0.016	0.000	0.000	0.000	0.000
61	A	63	TRP	0	-0.001	0.014	24.637	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.063	0.030	28.144	0.017	0.017	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.009	0.002	30.044	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.020	-0.034	33.235	0.006	0.006	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.002	0.011	33.437	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.042	0.016	34.106	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.020	-0.001	32.636	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.045	0.025	34.652	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.011	-0.017	36.663	0.010	0.010	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.010	0.041	36.095	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.038	0.038	32.538	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.091	-0.076	32.045	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.043	0.040	32.048	0.012	0.012	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.025	-0.029	34.795	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.031	0.027	37.432	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.752	-0.843	38.498	-0.152	-0.152	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.069	-0.018	40.948	0.010	0.010	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.985	0.978	42.175	0.076	0.076	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.020	-0.003	43.744	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.013	0.005	38.806	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.010	-0.004	37.408	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.040	0.036	28.599	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.873	0.933	29.724	0.061	0.061	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.021	-0.007	24.882	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.032	0.001	24.305	0.027	0.027	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.009	0.013	18.715	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.928	-0.970	19.812	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.033	-0.003	15.959	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.039	0.002	9.766	0.040	0.040	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.858	-0.895	14.047	0.477	0.477	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.009	-0.004	15.035	0.048	0.048	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.061	-0.028	18.310	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.951	0.980	19.911	0.007	0.007	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.816	0.893	17.005	-0.242	-0.242	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.033	-0.007	22.710	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.027	-0.004	22.400	0.019	0.019	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.014	0.023	23.928	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.037	-0.037	26.946	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.824	-0.906	26.690	0.032	0.032	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.023	-0.013	28.067	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	103	GLN	0	-0.012	-0.008	23.700	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.017	0.012	20.028	0.021	0.021	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.008	-0.007	20.624	0.067	0.067	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.005	0.002	15.463	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.040	-0.024	16.775	0.114	0.114	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.726	-0.862	13.559	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.848	0.946	9.023	-1.444	-1.444	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.837	0.921	8.190	1.152	1.152	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.007	-0.006	2.895	-0.670	0.049	0.148	-0.201	-0.666	0.001
110	A	112	THR	0	0.050	0.036	2.196	-4.181	-4.287	6.450	-3.128	-3.217	-0.021
111	A	113	SER	0	-0.022	-0.011	1.769	-10.709	-16.090	15.193	-5.725	-4.087	-0.052
112	A	114	PHE	0	0.095	0.003	3.720	2.440	2.629	0.002	-0.048	-0.142	0.000
113	A	115	SER	0	-0.008	-0.015	6.538	0.720	0.720	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.030	0.016	7.696	0.642	0.642	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.031	-0.017	9.318	0.701	0.701	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.003	-0.001	9.507	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.013	0.020	11.530	0.130	0.130	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.025	-0.020	14.088	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.799	-0.838	16.405	-0.625	-0.625	0.000	0.000	0.000	0.000
120	A	122	TYR	0	0.015	0.001	18.938	0.031	0.031	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.009	0.002	22.456	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.033	-0.093	25.830	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.850	-0.919	28.921	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.007	-0.004	32.090	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.009	-0.013	34.831	0.010	0.010	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.004	0.015	37.547	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.021	-0.021	39.494	0.011	0.011	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.059	-0.022	42.002	0.007	0.007	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.793	-0.909	45.805	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.011	-0.012	47.329	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.046	-0.020	49.052	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.934	-0.974	49.239	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.069	-0.015	45.069	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.025	0.004	47.374	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.001	-0.010	50.234	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.028	0.012	50.903	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.850	-0.943	47.102	-0.123	-0.123	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.000	-0.010	44.912	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.917	0.982	42.224	0.151	0.151	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.009	0.030	36.921	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.090	-0.101	37.918	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.006	-0.035	35.846	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.030	0.026	32.698	0.015	0.015	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.040	-0.024	36.070	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.017	0.005	37.585	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.011	-0.009	36.346	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.033	-0.006	33.124	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.010	-0.019	29.322	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.010	0.012	24.910	0.018	0.018	0.000	0.000	0.000	0.000
150	A	152	ASN	0	-0.039	-0.017	23.475	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.001	0.006	19.364	0.035	0.035	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.009	-0.012	17.398	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.028	0.027	12.832	0.024	0.024	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.016	-0.016	12.861	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.851	-0.915	7.633	-3.141	-3.141	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.867	0.912	8.428	0.207	0.207	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.071	0.044	6.763	-0.364	-0.364	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.894	0.947	2.054	-26.318	-25.879	6.958	-3.589	-3.808	0.053
159	A	161	GLY	0	-0.055	-0.030	6.088	0.366	0.366	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.880	-0.920	9.533	0.170	0.170	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.035	-0.016	11.509	-0.242	-0.242	0.000	0.000	0.000	0.000
162	A	164	SER	0	0.014	-0.002	13.116	0.120	0.120	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.002	-0.007	13.418	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.042	-0.024	16.462	0.053	0.053	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.001	0.013	18.903	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.010	0.010	19.865	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.040	-0.015	14.487	0.075	0.075	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.010	-0.009	17.169	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.001	-0.008	16.488	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.043	-0.020	14.263	0.052	0.052	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.029	0.006	17.599	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.926	-0.953	16.107	-0.567	-0.567	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.049	-0.002	17.982	-0.163	-0.163	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.016	0.015	16.568	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.060	0.015	11.869	0.080	0.080	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.017	-0.023	15.097	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.025	0.022	16.720	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.013	0.025	11.931	-0.230	-0.230	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.901	0.945	12.147	1.022	1.022	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.884	0.958	16.541	1.159	1.159	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.006	0.001	18.624	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	185	TYR	0	-0.014	-0.004	20.459	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.002	-0.013	22.085	0.023	0.023	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.035	-0.010	25.113	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.050	0.005	27.965	0.032	0.032	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.068	0.035	31.659	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.028	0.018	33.363	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.020	0.018	29.723	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.027	-0.024	28.571	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	193	ILE	0	0.011	0.009	29.155	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.053	-0.031	31.171	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.024	0.015	23.181	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.021	-0.003	24.761	0.013	0.013	0.000	0.000	0.000	0.000
194	A	197	GLY	0	-0.049	0.000	25.663	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.001	-0.014	28.833	0.016	0.016	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.087	-0.025	31.429	0.005	0.005	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.037	0.007	34.336	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	201	PRO	0	0.004	-0.002	35.394	0.005	0.005	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.004	0.014	37.554	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	PRO	0	-0.051	-0.045	40.883	0.005	0.005	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.038	0.018	43.527	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.024	0.002	46.203	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.873	0.922	49.403	0.086	0.086	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.918	0.958	52.714	0.096	0.096	0.000	0.000	0.000	0.000
205	A	208	CYS	0	-0.090	-0.012	55.338	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	LYS	1	1.005	1.013	58.042	0.060	0.060	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.016	-0.018	59.618	0.004	0.004	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.975	-0.976	62.918	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.012	-0.022	64.959	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.008	0.002	67.491	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.903	0.987	67.299	0.051	0.051	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.906	-0.953	71.378	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.032	-0.013	71.943	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.008	-0.008	76.143	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.003	-0.002	78.898	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.948	0.969	81.437	0.028	0.028	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.001	-0.006	83.970	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.046	-0.012	86.846	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	SER	0	0.007	-0.002	89.974	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.031	-0.013	92.291	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.046	0.042	95.180	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.043	0.004	98.071	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.835	0.914	99.752	0.016	0.016	0.000	0.000	0.000	0.000
224	A	227	ASN	0	-0.049	-0.031	95.863	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	PHE	0	-0.039	0.000	92.322	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.038	0.040	97.294	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.944	0.969	97.133	0.012	0.012	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.014	0.002	94.127	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	ASN	0	-0.047	-0.033	91.358	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.850	-0.902	91.216	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	234	THR	0	0.003	-0.037	87.754	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	SER	0	-0.037	0.009	88.588	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.018	-0.024	86.978	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.908	-0.952	82.393	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.848	0.936	82.544	0.021	0.021	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.035	0.003	77.416	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	PHE	0	-0.033	-0.015	75.485	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	ASH	0	-0.035	-0.078	69.373	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.006	0.026	68.771	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.009	-0.014	65.723	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.002	0.011	61.915	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.011	-0.010	60.746	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.914	-0.968	56.491	-0.069	-0.069	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.040	0.025	51.324	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.068	0.035	49.979	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.010	-0.024	48.577	0.004	0.004	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.046	-0.004	52.453	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.963	0.964	55.370	0.051	0.051	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.032	0.001	58.315	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.911	-0.961	61.015	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.029	-0.012	64.328	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.015	0.021	67.668	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.020	-0.004	70.467	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.917	0.977	74.028	0.047	0.047	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.791	-0.919	76.694	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.926	0.974	79.474	0.044	0.044	0.000	0.000	0.000	0.000
257	A	261	TYR	0	-0.044	-0.039	80.718	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.006	0.014	82.722	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.015	-0.010	80.452	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	ALA	0	-0.007	-0.003	80.233	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	GLN	0	0.009	0.008	78.743	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	266	GLN	0	0.009	0.000	80.779	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.011	-0.011	83.687	0.000	0.000	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.810	-0.871	84.360	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	269	PRO	0	-0.012	-0.008	79.786	0.000	0.000	0.000	0.000	0.000	0.000
266	A	270	THR	0	-0.087	-0.079	80.367	0.000	0.000	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.066	-0.013	82.031	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.048	-0.009	81.089	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.016	-0.006	84.008	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.006	-0.002	86.282	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.902	0.950	86.316	0.037	0.037	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.033	-0.021	89.234	0.001	0.001	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.010	-0.008	92.614	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.014	0.004	94.782	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ALA	0	-0.082	-0.015	94.271	0.001	0.001	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.010	-0.015	95.034	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.103	0.050	95.482	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	PHE	0	-0.030	-0.011	92.203	0.001	0.001	0.000	0.000	0.000	0.000
279	A	283	GLY	0	0.041	0.027	88.683	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	ILE	0	-0.025	-0.008	83.396	0.001	0.001	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.019	0.004	83.281	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	286	VAL	0	0.027	-0.006	77.568	0.001	0.001	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.928	0.979	77.826	0.017	0.017	0.000	0.000	0.000	0.000
284	A	288	ASN	0	0.034	0.035	70.891	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	GLY	0	0.002	-0.004	73.593	0.002	0.002	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.037	-0.027	67.330	0.002	0.002	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.864	-0.940	70.990	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	292	GLN	0	-0.085	-0.048	72.546	0.003	0.003	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.031	-0.008	75.526	0.001	0.001	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.950	0.968	76.909	0.021	0.021	0.000	0.000	0.000	0.000
291	A	295	ILE	0	-0.002	-0.001	73.757	0.000	0.000	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.955	0.989	76.085	0.033	0.033	0.000	0.000	0.000	0.000
293	A	297	PHE	0	-0.032	-0.035	76.140	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.798	-0.906	75.655	-0.040	-0.040	0.000	0.000	0.000	0.000
295	A	299	GLY	0	0.014	-0.005	73.065	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.071	-0.045	71.144	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.038	-0.012	66.492	0.000	0.000	0.000	0.000	0.000	0.000
298	A	302	TYR	0	0.044	0.008	68.394	0.002	0.002	0.000	0.000	0.000	0.000
299	A	303	PRO	0	0.035	0.031	64.208	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.067	-0.022	63.614	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.874	0.928	63.100	0.025	0.025	0.000	0.000	0.000	0.000
302	A	306	ARG	1	0.790	0.890	55.415	0.044	0.044	0.000	0.000	0.000	0.000
303	A	307	VAL	0	0.018	-0.004	60.353	0.003	0.003	0.000	0.000	0.000	0.000
304	A	308	GLY	0	0.002	0.013	57.200	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	ASP	-1	-0.819	-0.906	54.875	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.046	-0.027	57.319	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.025	-0.018	60.703	0.002	0.002	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.764	-0.811	62.493	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	313	LEU	0	0.019	0.007	66.270	0.001	0.001	0.000	0.000	0.000	0.000
310	A	314	PRO	0	-0.044	-0.017	69.167	0.000	0.000	0.000	0.000	0.000	0.000
311	A	315	LEU	0	0.011	0.000	72.040	0.000	0.000	0.000	0.000	0.000	0.000
312	A	316	SER	0	0.013	0.019	75.474	0.000	0.000	0.000	0.000	0.000	0.000
313	A	317	ALA	0	0.013	0.007	79.189	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	ALA	0	0.010	0.012	82.097	0.001	0.001	0.000	0.000	0.000	0.000
315	A	319	TYR	0	-0.018	-0.040	85.862	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	320	ILE	0	-0.003	-0.004	87.644	0.001	0.001	0.000	0.000	0.000	0.000
317	A	321	ARG	1	0.820	0.917	90.091	0.017	0.017	0.000	0.000	0.000	0.000
318	A	322	ILE	0	0.002	-0.017	90.300	0.000	0.000	0.000	0.000	0.000	0.000
319	A	323	GLY	0	0.011	0.003	93.504	0.000	0.000	0.000	0.000	0.000	0.000
320	A	324	ALA	0	0.022	-0.004	97.113	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.908	-0.980	100.238	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	326	GLY	0	-0.040	-0.013	103.381	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	GLU	-1	-0.958	-0.966	97.416	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	328	LEU	0	-0.057	-0.011	98.500	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	329	LYS	1	1.009	1.007	99.114	0.024	0.024	0.000	0.000	0.000	0.000
326	A	330	ALA	0	-0.005	-0.004	98.624	0.000	0.000	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.000	-0.009	97.536	0.000	0.000	0.000	0.000	0.000	0.000
328	A	332	VAL	0	0.022	0.022	91.868	0.000	0.000	0.000	0.000	0.000	0.000
329	A	333	ALA	0	-0.001	0.003	90.842	0.000	0.000	0.000	0.000	0.000	0.000
330	A	334	ASP	-1	-0.832	-0.894	87.196	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.049	0.020	85.084	0.000	0.000	0.000	0.000	0.000	0.000
332	A	336	ALA	0	-0.040	-0.013	80.692	0.000	0.000	0.000	0.000	0.000	0.000
333	A	337	ALA	0	0.027	0.017	77.309	0.000	0.000	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.894	-0.949	74.662	-0.050	-0.050	0.000	0.000	0.000	0.000
335	A	339	PHE	0	-0.013	-0.010	69.406	0.001	0.001	0.000	0.000	0.000	0.000
336	A	340	THR	0	0.007	-0.013	66.640	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	341	PHE	0	0.035	0.011	63.688	0.002	0.002	0.000	0.000	0.000	0.000
338	A	342	THR	0	-0.010	-0.009	62.429	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	343	PHE	0	-0.037	0.101	57.357	0.001	0.001	0.000	0.000	0.000	0.000
340	A	344	PRO	0	0.078	-0.084	56.954	0.000	0.000	0.000	0.000	0.000	0.000
341	A	345	SER	0	-0.088	-0.118	57.545	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	346	ASP	-1	-0.789	-0.861	59.627	-0.069	-0.069	0.000	0.000	0.000	0.000
343	A	347	ASN	0	-0.041	-0.024	62.855	0.001	0.001	0.000	0.000	0.000	0.000
344	A	348	LYS	1	0.909	0.972	65.005	0.076	0.076	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.073	0.049	67.984	0.000	0.000	0.000	0.000	0.000	0.000
346	A	350	ASH	0	-0.089	-0.046	66.168	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	351	GLY	0	0.008	0.002	68.948	0.000	0.000	0.000	0.000	0.000	0.000
348	A	352	ILE	0	-0.011	0.014	71.995	0.000	0.000	0.000	0.000	0.000	0.000
349	A	353	VAL	0	-0.021	-0.011	75.293	0.000	0.000	0.000	0.000	0.000	0.000
350	A	354	ASN	0	-0.020	-0.006	77.415	0.000	0.000	0.000	0.000	0.000	0.000
351	A	355	PHE	0	-0.017	-0.008	79.278	0.001	0.001	0.000	0.000	0.000	0.000
352	A	356	SER	0	0.022	0.008	83.652	0.000	0.000	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.042	0.004	86.868	0.001	0.001	0.000	0.000	0.000	0.000
354	A	358	ASN	0	-0.040	-0.021	89.960	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	359	ILE	0	0.038	0.039	92.968	0.001	0.001	0.000	0.000	0.000	0.000
356	A	360	THR	0	-0.035	-0.034	95.990	0.000	0.000	0.000	0.000	0.000	0.000
357	A	361	GLU	-1	-0.860	-0.941	99.208	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.049	-0.028	102.721	0.001	0.001	0.000	0.000	0.000	0.000
359	A	363	GLU	-1	-0.814	-0.895	100.378	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)