FMO DATABASE

FMODB ID: 6YM6Z

Calculation Name: 1YBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q45871

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4078385.255662
FMO2-HF: Nuclear repulsion	3964855.431009
FMO2-HF: Total energy	-113529.824652
FMO2-MP2: Total energy	-113867.615121

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:SER)

Summations of interaction energy for fragment #1(A:10:SER)

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.
-7.173	-1.115	0.123	-3.031	-3.149	0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.015

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	ASN	0	0.027	0.018	2.917	-6.348	-1.249	0.108	-2.699	-2.508	0.010
4	A	13	ASP	-1	-0.922	-0.971	4.705	0.463	0.547	-0.001	-0.018	-0.065	0.000
5	A	14	LYS	1	0.853	0.953	3.307	-1.008	-0.223	0.017	-0.310	-0.492	0.001
6	A	15	ILE	0	-0.009	-0.013	7.704	0.090	0.090	0.000	0.000	0.000	0.000
7	A	16	VAL	0	-0.009	-0.006	8.722	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.016	0.001	11.402	0.051	0.051	0.000	0.000	0.000	0.000
9	A	18	ILE	0	-0.011	-0.016	13.155	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	19	SER	0	0.050	0.041	15.330	0.015	0.015	0.000	0.000	0.000	0.000
11	A	20	CYS	0	-0.021	-0.001	17.423	0.002	0.002	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.926	0.960	17.716	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.088	-0.052	20.048	0.004	0.004	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.876	-0.948	22.731	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	24	THR	0	0.019	0.013	20.112	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	25	ASN	0	-0.062	-0.018	21.346	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.058	-0.020	23.102	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	PHE	0	0.029	-0.001	17.697	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	28	PHE	0	-0.024	-0.024	17.704	0.007	0.007	0.000	0.000	0.000	0.000
20	A	29	TYR	0	0.014	0.008	20.178	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	30	GLN	0	0.005	0.015	21.790	0.007	0.007	0.000	0.000	0.000	0.000
22	A	31	VAL	0	0.040	0.017	23.814	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.024	-0.009	27.249	0.001	0.001	0.000	0.000	0.000	0.000
24	A	33	GLY	0	0.023	0.019	26.405	0.001	0.001	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.057	-0.015	27.127	0.002	0.002	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.013	-0.006	21.459	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.070	-0.026	24.420	0.003	0.003	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.027	-0.013	22.213	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	38	PHE	0	-0.015	-0.009	24.116	0.005	0.005	0.000	0.000	0.000	0.000
30	A	39	GLN	0	0.024	0.008	24.236	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.030	0.020	20.548	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.070	-0.049	22.605	0.003	0.003	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.884	0.957	20.183	0.050	0.050	0.000	0.000	0.000	0.000
34	A	43	ASN	0	0.036	0.018	21.077	0.000	0.000	0.000	0.000	0.000	0.000
35	A	44	TYR	0	0.025	-0.007	19.466	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.004	0.015	20.214	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.795	-0.910	19.415	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.848	0.946	15.788	0.077	0.077	0.000	0.000	0.000	0.000
39	A	48	TRP	0	-0.007	-0.016	13.910	0.025	0.025	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.914	0.965	10.687	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.011	0.006	7.484	0.008	0.008	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.019	0.008	8.384	0.167	0.167	0.000	0.000	0.000	0.000
43	A	52	TYR	0	-0.031	-0.015	6.075	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.814	-0.891	8.293	-0.184	-0.184	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.004	-0.032	8.314	0.023	0.023	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.039	-0.016	9.931	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.821	0.925	13.515	0.069	0.069	0.000	0.000	0.000	0.000
48	A	57	ALA	0	-0.006	0.015	10.026	0.016	0.016	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.034	-0.018	10.904	0.030	0.030	0.000	0.000	0.000	0.000
50	A	59	TYR	0	-0.013	-0.020	5.046	-0.046	0.044	-0.001	-0.004	-0.084	0.000
51	A	60	LYS	1	0.834	0.914	11.011	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	61	ILE	0	0.008	0.002	12.201	0.025	0.025	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.929	0.964	13.936	0.017	0.017	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.055	0.043	15.780	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.077	-0.043	16.018	0.010	0.010	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.802	-0.916	18.914	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	66	ILE	0	0.001	0.005	22.482	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	HIS	0	-0.043	-0.005	24.889	0.001	0.001	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.031	-0.019	26.408	0.001	0.001	0.000	0.000	0.000	0.000
60	A	69	THR	0	-0.063	-0.011	24.441	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.015	-0.003	19.027	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.009	0.017	21.156	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.003	-0.007	16.821	0.000	0.000	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.026	0.024	17.599	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.037	-0.031	19.250	0.002	0.002	0.000	0.000	0.000	0.000
66	A	75	TRP	0	0.014	-0.010	21.965	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.042	0.002	23.741	0.000	0.000	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.004	0.037	26.847	0.001	0.001	0.000	0.000	0.000	0.000
69	A	78	PRO	0	-0.016	-0.026	28.513	0.000	0.000	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.018	-0.018	29.773	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	HIS	0	0.039	0.020	27.981	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	81	ASN	0	0.018	-0.002	27.468	0.000	0.000	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.011	0.003	22.047	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.008	-0.001	24.303	0.000	0.000	0.000	0.000	0.000	0.000
75	A	84	THR	0	-0.006	-0.035	21.092	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.015	-0.001	22.905	0.001	0.001	0.000	0.000	0.000	0.000
77	A	86	GLN	0	0.067	0.021	22.565	0.000	0.000	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.830	-0.880	17.600	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	88	SER	0	0.000	-0.006	20.962	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	ASN	0	-0.003	0.009	16.715	0.003	0.003	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.028	0.026	19.396	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	91	ASP	-1	-0.825	-0.935	19.591	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.090	-0.056	19.696	0.000	0.000	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.008	-0.005	18.924	0.000	0.000	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.037	-0.028	12.862	0.001	0.001	0.000	0.000	0.000	0.000
86	A	95	TRP	0	0.001	-0.003	13.758	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	96	LEU	0	0.018	0.004	12.258	0.005	0.005	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.011	-0.007	8.251	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	98	LEU	0	-0.002	0.003	9.854	0.011	0.011	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.946	0.977	7.629	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.893	-0.943	11.043	0.079	0.079	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.015	-0.020	10.246	0.008	0.008	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.052	0.027	13.767	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	103	ASN	0	0.017	0.020	15.602	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	104	ASN	0	-0.002	-0.006	13.103	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.024	-0.016	13.736	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.026	0.006	7.203	0.024	0.024	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.044	0.031	13.222	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.004	-0.004	13.656	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	109	ALA	0	0.032	0.020	15.536	0.001	0.001	0.000	0.000	0.000	0.000
101	A	110	SER	0	0.016	0.010	16.560	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.011	-0.004	15.857	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	112	LYS	1	0.928	0.978	18.018	0.022	0.022	0.000	0.000	0.000	0.000
104	A	113	ASN	0	-0.014	-0.027	21.581	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	PRO	0	0.054	0.034	18.997	0.002	0.002	0.000	0.000	0.000	0.000
106	A	115	ASN	0	-0.024	-0.003	20.616	0.003	0.003	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.099	-0.039	22.818	0.002	0.002	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.016	-0.007	19.478	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.009	0.002	17.644	0.000	0.000	0.000	0.000	0.000	0.000
110	A	119	TYR	0	0.004	-0.006	20.841	0.003	0.003	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.011	0.000	22.457	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.856	-0.929	24.220	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	122	THR	0	0.026	-0.012	25.838	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.006	0.010	28.359	0.000	0.000	0.000	0.000	0.000	0.000
115	A	124	ALA	0	-0.025	-0.012	30.919	0.000	0.000	0.000	0.000	0.000	0.000
116	A	125	ARG	1	0.863	0.946	28.048	0.016	0.016	0.000	0.000	0.000	0.000
117	A	126	ASN	0	0.046	0.014	26.401	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.029	0.020	20.797	0.001	0.001	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.880	0.948	24.709	0.014	0.014	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.010	0.001	21.755	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.018	-0.027	24.396	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	THR	0	0.017	0.020	24.495	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.037	0.025	20.382	0.000	0.000	0.000	0.000	0.000	0.000
124	A	133	ASN	0	0.040	0.031	24.191	0.001	0.001	0.000	0.000	0.000	0.000
125	A	134	ASN	0	0.024	0.001	23.937	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	SER	0	-0.040	-0.014	25.102	0.001	0.001	0.000	0.000	0.000	0.000
127	A	136	ASN	0	0.034	-0.013	22.126	0.003	0.003	0.000	0.000	0.000	0.000
128	A	137	TYR	0	0.017	0.011	21.866	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.018	0.011	20.612	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.849	0.939	17.572	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	140	PHE	0	-0.016	-0.018	15.219	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.036	0.021	13.757	0.007	0.007	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.038	-0.017	9.235	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.876	-0.947	9.657	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.893	-0.948	7.981	-0.488	-0.488	0.000	0.000	0.000	0.000
136	A	145	TYR	0	0.009	-0.020	9.633	0.082	0.082	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.016	0.025	12.476	0.048	0.048	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.008	0.010	9.485	0.025	0.025	0.000	0.000	0.000	0.000
139	A	148	SER	0	0.027	0.018	13.590	0.040	0.040	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.857	-0.936	15.663	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.029	-0.014	16.630	0.020	0.020	0.000	0.000	0.000	0.000
142	A	151	ASN	0	0.041	0.029	16.821	0.027	0.027	0.000	0.000	0.000	0.000
143	A	152	ASN	0	-0.060	-0.040	18.777	0.008	0.008	0.000	0.000	0.000	0.000
144	A	153	PHE	0	-0.032	0.012	21.949	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	THR	0	-0.045	-0.032	23.608	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	CYS	0	-0.053	-0.013	25.145	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.921	0.970	27.193	0.015	0.015	0.000	0.000	0.000	0.000
148	A	157	ILE	0	0.023	0.010	24.589	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	SER	0	-0.003	-0.010	27.635	0.003	0.003	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.022	0.041	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	ILE	0	0.032	-0.001	26.549	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.033	-0.007	29.441	0.000	0.000	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.865	-0.953	32.409	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.017	0.017	29.656	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.033	-0.010	33.219	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.833	0.940	34.807	0.003	0.003	0.000	0.000	0.000	0.000
157	A	166	VAL	0	-0.025	-0.009	31.819	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	167	VAL	0	0.030	0.015	28.143	0.002	0.002	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.033	-0.008	31.127	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	GLN	0	0.000	-0.010	33.129	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.078	-0.030	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.811	-0.925	38.080	0.009	0.009	0.000	0.000	0.000	0.000
163	A	172	VAL	0	0.006	0.005	38.261	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.033	-0.019	38.364	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	ASN	0	0.035	0.042	39.105	0.002	0.002	0.000	0.000	0.000	0.000
166	A	175	LEU	0	0.009	-0.010	34.261	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.031	-0.022	33.907	0.003	0.003	0.000	0.000	0.000	0.000
168	A	177	VAL	0	0.018	0.014	29.963	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	178	ASN	0	0.007	0.010	33.329	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	LEU	0	0.031	0.032	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.011	-0.009	35.091	0.001	0.001	0.000	0.000	0.000	0.000
172	A	181	THR	0	-0.004	-0.006	36.481	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	182	TRP	0	0.000	0.006	33.898	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.858	-0.952	37.327	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	TYR	0	-0.053	-0.032	37.341	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	GLY	0	0.047	0.047	37.894	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.936	0.939	35.189	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	187	ASN	0	0.015	0.022	33.889	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	GLN	0	0.050	0.032	33.314	0.000	0.000	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.909	0.974	30.586	0.001	0.001	0.000	0.000	0.000	0.000
181	A	190	TRP	0	-0.003	-0.013	26.264	0.004	0.004	0.000	0.000	0.000	0.000
182	A	191	THR	0	-0.017	-0.016	24.660	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	192	ILE	0	0.004	0.016	19.200	0.007	0.007	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.918	0.961	20.224	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	194	TYR	0	0.027	0.011	9.999	0.003	0.003	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.015	0.000	16.076	0.016	0.016	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.857	-0.953	13.076	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.988	-0.993	12.601	0.148	0.148	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.796	0.887	14.097	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.043	0.004	9.697	0.029	0.029	0.000	0.000	0.000	0.000
191	A	200	ALA	0	0.000	0.002	11.723	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	201	TYR	0	0.012	0.004	13.076	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	202	GLN	0	0.006	0.006	17.282	0.014	0.014	0.000	0.000	0.000	0.000
194	A	203	PHE	0	0.032	0.017	20.453	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.011	-0.003	23.235	0.004	0.004	0.000	0.000	0.000	0.000
196	A	205	ASN	0	0.016	-0.001	26.869	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	206	THR	0	-0.049	-0.040	30.146	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	ILE	0	-0.068	-0.025	32.144	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.031	-0.018	33.201	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	SER	0	-0.043	-0.010	32.810	0.000	0.000	0.000	0.000	0.000	0.000
201	A	210	ASN	0	0.016	-0.027	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	GLY	0	0.005	0.019	29.893	0.003	0.003	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.045	0.013	24.934	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.007	0.016	24.133	0.002	0.002	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.011	0.004	24.890	0.005	0.005	0.000	0.000	0.000	0.000
206	A	215	TRP	0	0.026	0.004	23.314	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	216	ILE	0	-0.059	-0.040	26.754	0.004	0.004	0.000	0.000	0.000	0.000
208	A	217	PHE	0	0.056	0.019	26.620	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	218	SER	0	-0.067	-0.027	29.333	0.000	0.000	0.000	0.000	0.000	0.000
210	A	219	ASN	0	-0.030	-0.015	32.410	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.069	0.054	32.351	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	221	ASN	0	0.016	0.015	29.471	0.006	0.006	0.000	0.000	0.000	0.000
213	A	222	THR	0	0.010	-0.013	30.024	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.012	0.016	27.359	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.904	0.955	29.850	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	225	VAL	0	-0.002	0.004	29.587	0.002	0.002	0.000	0.000	0.000	0.000
217	A	226	SER	0	-0.074	-0.048	28.717	0.001	0.001	0.000	0.000	0.000	0.000
218	A	227	SER	0	-0.015	-0.022	29.449	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	228	SER	0	0.083	0.060	25.780	0.004	0.004	0.000	0.000	0.000	0.000
220	A	229	ASN	0	-0.076	-0.023	27.850	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	230	ASP	-1	-0.837	-0.915	25.685	0.074	0.074	0.000	0.000	0.000	0.000
222	A	231	DGN	0	0.035	0.019	20.540	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	232	ASN	0	0.004	-0.021	21.113	0.020	0.020	0.000	0.000	0.000	0.000
224	A	233	ASN	0	-0.015	0.009	22.958	0.010	0.010	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.766	-0.882	19.149	0.140	0.140	0.000	0.000	0.000	0.000
226	A	235	ALA	0	-0.034	-0.015	20.576	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	236	GLN	0	-0.103	-0.073	23.009	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	237	TYR	0	0.002	0.015	17.681	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	238	TRP	0	-0.008	-0.021	17.974	0.005	0.005	0.000	0.000	0.000	0.000
230	A	239	LEU	0	0.005	0.007	11.851	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.006	0.003	14.310	0.004	0.004	0.000	0.000	0.000	0.000
232	A	241	ASN	0	0.010	-0.002	12.871	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.046	0.030	13.259	0.017	0.017	0.000	0.000	0.000	0.000
234	A	243	VAL	0	-0.022	-0.020	16.193	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	SER	0	-0.008	-0.002	17.342	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	245	ASP	-1	-0.939	-0.969	18.772	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.071	-0.044	20.868	0.007	0.007	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.935	-0.962	21.689	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.807	-0.883	21.688	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	249	THR	0	-0.023	-0.022	21.814	0.008	0.008	0.000	0.000	0.000	0.000
241	A	250	TYR	0	0.006	0.005	16.908	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	251	THR	0	0.005	0.016	17.632	0.006	0.006	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.022	-0.006	18.123	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	253	THR	0	0.021	0.024	16.248	0.011	0.011	0.000	0.000	0.000	0.000
245	A	254	ASN	0	-0.009	-0.018	17.986	0.010	0.010	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.015	0.000	14.271	0.004	0.004	0.000	0.000	0.000	0.000
247	A	256	ARG	1	0.861	0.955	17.523	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	257	ASP	-1	-0.840	-0.919	19.622	0.085	0.085	0.000	0.000	0.000	0.000
249	A	258	THR	0	0.020	0.020	14.371	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	259	THR	0	-0.058	-0.039	17.568	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	260	LYS	1	0.859	0.945	20.143	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.034	0.002	20.958	0.003	0.003	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.029	-0.011	22.337	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.797	-0.907	24.523	0.007	0.007	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.011	0.000	27.519	0.001	0.001	0.000	0.000	0.000	0.000
256	A	265	TYR	0	0.008	0.008	30.779	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.014	0.004	33.430	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	GLY	0	0.004	0.000	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	GLN	0	-0.042	-0.016	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	THR	0	0.060	0.012	34.949	0.001	0.001	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.009	0.016	37.222	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	ASN	0	0.045	0.013	38.863	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	GLY	0	-0.029	-0.018	38.850	0.000	0.000	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.048	-0.022	35.079	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	ALA	0	0.006	-0.002	34.510	0.000	0.000	0.000	0.000	0.000	0.000
266	A	275	ILE	0	0.000	0.002	28.610	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	276	GLN	0	-0.059	-0.028	29.685	0.003	0.003	0.000	0.000	0.000	0.000
268	A	277	VAL	0	0.003	0.002	24.501	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	278	PHE	0	-0.012	-0.021	25.605	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	ASN	0	-0.015	-0.005	24.680	0.004	0.004	0.000	0.000	0.000	0.000
271	A	280	TYR	0	-0.014	-0.017	16.992	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	281	HIS	0	-0.004	-0.010	21.961	0.002	0.002	0.000	0.000	0.000	0.000
273	A	282	GLY	0	-0.009	0.011	22.167	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.870	-0.924	22.783	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.871	-0.958	25.777	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	285	ASN	0	-0.095	-0.061	27.863	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.040	-0.034	23.613	0.001	0.001	0.000	0.000	0.000	0.000
278	A	287	LYS	1	0.903	0.973	22.380	0.019	0.019	0.000	0.000	0.000	0.000
279	A	288	TRP	0	-0.013	-0.022	22.873	0.003	0.003	0.000	0.000	0.000	0.000
280	A	289	ASN	0	-0.058	-0.054	23.506	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	290	ILE	0	-0.034	-0.017	20.544	0.005	0.005	0.000	0.000	0.000	0.000
282	A	291	ARG	1	0.911	0.961	24.209	0.012	0.012	0.000	0.000	0.000	0.000
283	A	292	ASN	0	0.046	0.007	26.572	0.003	0.003	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.031	-0.004	28.955	0.001	0.001	0.000	0.000	0.000	0.000

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