FMO DATABASE

FMODB ID: 37Q8L

Calculation Name: 3JYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JYL

Chain ID: A

ChEMBL ID:

UniProt ID: Q88B47

Base Structure: X-ray

Registration Date: 2023-09-26

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4554663.016912
FMO2-HF: Nuclear repulsion	4435395.527581
FMO2-HF: Total energy	-119267.48933
FMO2-MP2: Total energy	-119620.181858

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-15.368	-6.535	8.278	-6.577	-10.534	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / 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	3	LYS	1	0.858	0.925	3.805	0.213	2.128	-0.022	-0.928	-0.965	0.003
4	A	4	ARG	1	0.884	0.924	6.339	-0.635	-0.635	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.052	-0.010	9.291	0.116	0.116	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.006	-0.007	9.480	0.089	0.089	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.036	0.021	13.730	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.058	0.011	13.818	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.002	0.006	15.800	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.005	0.008	19.581	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	-0.009	22.268	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.045	0.015	24.556	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.006	-0.022	22.466	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.908	-0.948	20.972	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.017	-0.004	18.907	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.108	-0.044	16.848	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.923	-0.951	12.654	0.240	0.240	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.025	-0.024	10.141	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.019	-0.014	7.450	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.817	-0.892	2.766	-1.515	-0.356	0.585	-0.417	-1.327	0.003
21	A	21	PHE	0	-0.079	-0.044	3.739	-0.689	0.311	0.113	-0.270	-0.843	0.001
22	A	22	GLU	-1	-0.830	-0.946	2.392	-11.290	-7.165	7.244	-4.713	-6.656	-0.050
23	A	23	PRO	0	-0.111	-0.050	2.603	-0.994	-0.360	0.358	-0.249	-0.743	0.000
24	A	24	GLU	-1	-0.871	-0.927	5.887	-0.137	-0.137	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.018	-0.006	9.287	-0.170	-0.170	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.042	-0.024	10.869	0.067	0.067	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.042	0.021	13.675	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.071	0.018	17.034	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.035	0.021	20.046	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.061	-0.024	16.179	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	-0.007	16.045	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.023	0.021	9.460	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.012	-0.010	12.684	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.859	0.931	7.329	0.876	0.876	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.027	-0.012	12.398	0.098	0.098	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.915	0.944	14.199	0.296	0.296	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.006	0.015	16.828	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.055	-0.026	14.069	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.038	0.028	18.561	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.002	0.011	20.590	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.037	-0.050	23.046	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.070	0.019	24.838	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.031	0.025	23.669	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.736	-0.847	21.133	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.061	-0.046	22.355	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.016	-0.002	24.833	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.006	-0.001	21.365	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.831	0.932	21.048	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.027	-0.020	22.387	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.024	0.020	25.125	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.081	-0.014	25.939	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.040	-0.027	25.675	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.023	0.010	24.665	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.042	0.015	19.268	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.045	-0.021	18.471	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.003	-0.007	13.571	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.035	0.004	15.697	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.020	-0.001	10.468	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.014	0.001	13.334	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.012	0.017	13.255	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.021	-0.019	13.821	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.048	0.044	16.009	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.024	0.015	17.539	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.794	-0.892	19.724	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.029	0.015	18.201	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.005	0.009	18.720	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.024	0.017	16.226	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.039	-0.001	15.460	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.009	0.009	14.641	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.831	-0.919	8.793	-0.844	-0.844	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.009	-0.002	11.615	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.041	-0.022	13.469	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.027	0.034	16.538	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.889	-0.963	18.046	-0.147	-0.147	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-1.017	-1.005	20.750	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.102	-0.019	19.499	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.011	-0.011	22.446	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.888	0.944	24.862	0.111	0.111	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.084	-0.053	20.520	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.970	0.986	20.137	0.134	0.134	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.023	0.005	15.508	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.011	-0.018	16.986	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.824	-0.912	18.617	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.847	0.912	19.186	0.102	0.102	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.015	-0.011	18.520	0.020	0.020	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.027	0.004	20.391	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.021	-0.037	15.832	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.058	0.022	21.979	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.033	-0.006	22.792	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.059	0.026	20.590	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.029	-0.010	16.906	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.031	-0.022	16.406	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.008	-0.006	13.392	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.007	0.021	12.836	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.087	-0.081	14.288	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.010	-0.019	8.922	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.863	-0.936	6.969	-1.040	-1.040	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.018	-0.012	6.294	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.002	0.012	9.272	0.064	0.064	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.042	0.028	10.301	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.068	-0.022	13.062	0.070	0.070	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.031	0.006	16.772	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.820	-0.928	20.104	-0.131	-0.131	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.016	-0.081	21.592	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.025	-0.020	21.304	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	0.013	18.505	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.003	0.002	22.521	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.855	0.933	23.702	0.124	0.124	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.021	-0.002	22.661	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.044	0.030	25.978	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.874	-0.957	27.413	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.087	-0.044	28.580	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.009	0.039	26.909	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.029	0.013	25.599	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.033	-0.015	19.969	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.824	-0.926	22.671	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.025	0.018	24.258	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.017	0.012	23.704	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.000	0.003	21.447	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.016	23.300	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	-0.017	26.565	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.000	0.009	24.177	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	0.001	24.479	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.859	0.940	25.977	0.063	0.063	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.076	0.035	30.000	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.028	0.008	27.777	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.064	-0.058	30.263	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.012	0.009	32.800	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.040	0.032	34.481	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.016	0.001	32.607	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.067	-0.006	36.235	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.008	0.009	38.709	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.841	0.919	39.627	0.031	0.031	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.046	-0.032	35.954	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.051	-0.042	39.213	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.033	-0.064	41.358	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.055	-0.011	44.023	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.010	0.016	44.221	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.908	0.938	46.933	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.018	0.006	49.964	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.055	-0.040	51.323	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.809	-0.870	50.221	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.013	0.014	50.637	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.011	-0.001	44.439	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.046	0.028	45.882	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.021	-0.013	37.688	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.035	-0.008	40.909	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.053	-0.020	37.609	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.033	0.020	38.267	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.016	0.011	38.775	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.017	0.004	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.020	0.015	31.360	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.030	0.002	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.022	0.026	33.956	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.046	0.005	35.323	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.019	0.004	31.731	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.008	0.000	36.282	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.085	-0.027	38.994	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.027	0.029	36.394	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.058	0.018	35.226	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.022	0.012	40.912	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.974	1.005	44.009	0.026	0.026	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.058	-0.028	42.971	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.050	-0.026	42.752	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.000	0.018	46.275	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.018	0.009	46.996	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.900	0.951	48.729	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.007	0.005	42.499	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.031	0.007	47.157	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.029	-0.013	44.409	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.014	0.021	43.563	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.073	-0.046	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.052	0.013	41.022	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.027	0.020	42.397	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.086	0.042	44.498	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.897	-0.953	41.822	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.868	0.925	37.511	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.020	0.024	41.870	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.003	-0.001	44.789	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.009	0.005	36.893	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.038	0.003	41.623	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.956	0.966	42.540	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.029	-0.006	43.298	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.048	-0.019	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.056	-0.043	42.244	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.019	0.003	44.446	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.038	-0.015	45.951	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.925	-0.960	49.137	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.071	-0.039	46.309	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.023	0.010	47.556	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.826	-0.917	46.865	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.017	-0.029	41.399	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.062	-0.031	46.158	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.041	-0.021	48.443	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.883	-0.943	51.399	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.861	-0.949	51.407	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.045	0.015	47.534	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.023	0.020	50.864	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.910	0.951	52.944	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.903	0.933	53.051	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.007	0.012	50.927	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.037	0.006	53.836	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.864	-0.912	57.328	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.035	-0.004	52.847	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.045	-0.026	54.247	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.934	-0.952	57.148	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.056	-0.060	59.792	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.878	0.938	58.462	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.918	0.971	54.165	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.021	0.001	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.012	0.028	50.630	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.011	0.003	45.014	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.008	0.004	44.836	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.010	-0.027	40.548	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.760	-0.879	40.623	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.030	0.013	36.539	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.035	-0.031	35.809	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.019	0.032	37.604	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.044	0.002	39.015	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.900	-0.933	41.017	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.041	-0.045	42.186	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.031	0.014	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.018	-0.023	44.944	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.072	0.033	47.085	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.020	-0.024	44.405	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.055	-0.009	47.533	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.893	-0.954	50.094	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.049	-0.046	49.610	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.033	0.004	49.634	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.021	-0.009	51.511	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.071	0.022	53.903	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.878	0.942	54.106	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.008	0.027	51.696	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.040	-0.024	44.145	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.017	0.013	43.993	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.006	-0.014	39.388	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.019	0.018	39.374	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.018	-0.026	34.195	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.036	-0.019	33.586	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.001	-0.011	31.890	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.056	-0.002	33.229	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.047	-0.022	34.288	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.043	0.023	35.157	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.025	-0.018	34.306	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.013	0.012	36.785	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.077	-0.045	40.184	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.034	0.020	42.127	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.001	0.012	44.525	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.033	0.011	46.983	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.099	0.041	47.507	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.016	50.768	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.056	-0.043	49.651	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.006	-0.005	48.517	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.011	0.001	52.492	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.024	-0.014	55.716	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.870	0.940	52.559	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.898	-0.939	55.446	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.045	-0.027	55.306	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.024	0.010	50.723	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.013	-0.011	48.086	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.001	-0.006	43.484	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.024	-0.005	41.011	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.943	0.986	32.562	0.016	0.016	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.041	0.001	36.302	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	THR	0	0.025	-0.010	30.796	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.075	0.034	27.671	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.009	-0.007	28.727	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.020	-0.006	29.435	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.013	0.003	33.017	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.006	0.010	29.459	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.060	-0.022	29.689	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.153	0.117	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.007	0.064	27.099	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.094	-0.088	28.464	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.028	-0.018	31.817	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.014	0.008	26.398	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.015	0.001	27.884	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.036	0.039	31.164	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.025	0.003	31.899	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.053	-0.037	29.509	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.898	-0.952	31.425	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.871	-0.939	33.740	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.059	-0.025	30.222	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.014	-0.023	27.170	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.863	-0.916	33.230	-0.052	-0.052	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.111	-0.041	36.574	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.033	-0.013	31.415	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.002	0.015	35.552	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.095	-0.070	36.645	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.014	-0.006	38.654	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.879	0.936	39.921	0.036	0.036	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.023	0.004	34.938	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.949	0.959	36.080	0.032	0.032	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.003	-0.003	29.849	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.983	-1.002	32.752	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.039	0.043	32.315	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.055	-0.037	26.202	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.927	-0.954	26.197	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.017	-0.033	22.390	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	300	TYR	0	0.046	0.030	20.715	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.059	0.030	16.465	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.020	0.018	11.583	0.018	0.018	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.935	0.956	13.512	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.936	-0.958	14.607	0.029	0.029	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.023	0.003	17.128	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.015	0.010	18.824	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.982	0.982	20.900	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.090	0.050	21.978	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.005	0.014	20.481	0.009	0.009	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.022	-0.010	24.175	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.878	-0.936	26.437	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.065	-0.027	26.065	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.070	-0.054	27.901	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.016	0.009	30.153	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.926	0.979	32.013	0.009	0.009	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.965	0.970	33.503	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	THR	0	0.006	0.023	30.196	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.007	-0.025	33.616	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.037	0.038	33.212	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.012	-0.010	28.824	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.018	-0.004	24.686	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.054	-0.010	22.119	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.012	-0.010	17.622	0.010	0.010	0.000	0.000	0.000	0.000
324	A	324	ILE	0	0.004	-0.005	17.320	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.022	0.005	12.457	0.030	0.030	0.000	0.000	0.000	0.000

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