FMO DATABASE

FMODB ID: VQRY1

Calculation Name: 1JAL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JAL

Chain ID: A

ChEMBL ID:

UniProt ID: P44681

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5173539.711604
FMO2-HF: Nuclear repulsion	5037085.86192
FMO2-HF: Total energy	-136453.849683
FMO2-MP2: Total energy	-136851.433925

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.
-10.673	-2.811	8.906	-6.081	-10.684	-0.022

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 : -0.036 / q_NPA : -0.029

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	PHE	0	-0.057	-0.020	3.765	-1.296	1.508	-0.012	-1.275	-1.517	-0.001
4	A	4	LYS	1	0.915	0.956	4.797	-1.290	-1.138	0.000	-0.028	-0.124	0.000
5	A	5	CYS	0	-0.034	-0.004	7.540	0.016	0.016	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.048	0.017	9.570	-0.125	-0.125	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.023	-0.009	12.874	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	-0.016	15.927	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.045	0.007	18.386	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.042	-0.010	21.921	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.019	-0.025	25.544	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.049	-0.021	27.860	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.031	24.170	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.080	0.041	25.864	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.824	0.919	19.689	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.011	-0.015	22.325	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.044	0.016	24.799	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.012	0.021	19.116	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.021	-0.006	16.008	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.057	-0.008	20.885	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.049	0.025	22.865	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.057	-0.033	16.529	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.055	-0.033	19.198	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.831	0.890	20.997	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.032	0.034	21.330	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.014	-0.015	18.645	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.008	-0.014	19.376	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.786	-0.869	21.573	0.025	0.025	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.002	-0.018	19.607	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.101	-0.049	19.299	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.039	-0.001	21.406	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.123	-0.087	22.606	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.031	-0.004	20.903	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.014	0.003	22.132	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.061	-0.026	17.724	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.026	0.015	19.883	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.029	-0.009	14.430	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.820	-0.930	17.343	0.029	0.029	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.132	-0.050	14.183	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.044	0.017	15.153	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.010	0.019	15.987	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.008	-0.022	15.536	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.061	-0.010	11.636	0.054	0.054	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.045	0.021	13.194	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.018	0.009	13.112	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.051	-0.034	10.659	0.056	0.056	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.003	0.026	13.837	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.813	-0.958	15.185	-0.150	-0.150	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.081	0.050	17.451	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.810	0.895	13.888	0.236	0.236	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.029	-0.017	16.342	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.839	-0.918	20.030	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.009	0.007	23.139	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.052	-0.033	19.372	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.017	-0.021	23.540	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.842	-0.915	25.180	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.048	0.001	26.485	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.069	-0.031	24.685	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.714	0.852	27.791	0.067	0.067	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.019	0.012	24.325	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.864	-0.914	26.931	-0.077	-0.077	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.858	0.926	21.932	0.120	0.120	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.060	0.007	20.077	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.057	-0.009	16.888	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.099	0.043	15.339	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.019	-0.024	8.940	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.019	0.008	9.145	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.061	-0.004	8.612	0.159	0.159	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.842	-0.891	8.774	0.199	0.199	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.008	-0.005	10.118	0.179	0.179	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.053	0.010	11.980	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.804	-0.880	14.552	0.227	0.227	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.066	-0.019	14.388	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.018	0.011	18.277	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.001	0.001	21.500	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.022	-0.009	24.146	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.074	0.033	23.214	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.006	-0.009	25.320	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	0.006	28.523	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.010	-0.004	23.475	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.004	0.020	24.689	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.962	0.962	25.610	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.012	-0.020	28.423	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.772	-0.841	21.893	0.185	0.185	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.015	-0.012	26.496	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.069	-0.038	29.321	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.018	0.006	27.908	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.048	-0.049	25.377	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.923	0.951	21.759	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.039	0.040	20.377	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.073	0.030	18.884	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.014	-0.014	17.510	0.027	0.027	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.007	-0.007	16.603	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.036	0.025	13.934	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.802	0.870	12.815	-0.178	-0.178	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.974	-0.968	11.904	0.229	0.229	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.075	-0.036	9.337	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.851	-0.930	4.578	0.783	0.809	-0.001	-0.009	-0.016	0.000
99	A	99	ALA	0	-0.033	-0.024	6.714	0.324	0.324	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.013	-0.003	8.627	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.056	0.027	12.166	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.033	-0.018	14.274	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.009	-0.004	17.625	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.015	0.006	20.665	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.816	0.893	23.686	-0.120	-0.120	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.075	-0.029	25.582	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.001	0.006	28.378	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.849	-0.897	31.974	0.068	0.068	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.027	-0.015	33.497	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.040	-0.037	32.709	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.723	-0.844	30.247	0.112	0.112	0.000	0.000	0.000	0.000
112	A	121	PRO	0	0.045	0.021	26.949	0.005	0.005	0.000	0.000	0.000	0.000
113	A	122	LEU	0	-0.019	-0.006	25.654	0.011	0.011	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.863	-0.916	26.931	0.119	0.119	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.847	-0.903	26.249	0.133	0.133	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.038	-0.025	21.501	0.012	0.012	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.820	-0.930	23.078	0.193	0.193	0.000	0.000	0.000	0.000
118	A	127	THR	0	-0.121	-0.041	25.484	0.000	0.000	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.009	-0.019	19.721	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	129	ASN	0	0.012	0.003	19.757	0.035	0.035	0.000	0.000	0.000	0.000
121	A	130	THR	0	0.021	0.007	21.735	0.006	0.006	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.853	-0.926	23.357	0.160	0.160	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.026	-0.022	16.753	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.052	0.025	20.131	0.012	0.012	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.002	0.012	21.831	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.033	-0.025	20.652	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.685	-0.811	17.372	0.386	0.386	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.022	0.008	20.333	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.743	-0.829	23.868	0.139	0.139	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.037	-0.026	20.125	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	140	CYS	0	-0.031	-0.010	21.720	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.907	-0.946	22.759	0.124	0.124	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.733	0.819	24.849	-0.147	-0.147	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.021	-0.023	22.191	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	144	ILE	0	0.048	0.036	24.254	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.018	-0.009	26.712	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.840	0.932	21.798	-0.165	-0.165	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.006	0.006	22.508	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	148	GLN	0	0.053	0.026	27.036	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.856	0.932	30.348	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.959	0.985	27.825	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.066	0.050	29.154	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.903	0.956	30.910	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.030	-0.017	33.503	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	154	GLY	0	-0.059	-0.032	33.696	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.884	-0.948	27.549	0.083	0.083	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.991	0.959	26.381	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.881	-0.928	20.993	0.122	0.122	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.022	0.016	23.901	0.013	0.013	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.829	0.905	25.588	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	160	PHE	0	0.002	0.017	18.246	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.750	-0.865	19.654	0.202	0.202	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.063	-0.004	21.795	0.011	0.011	0.000	0.000	0.000	0.000
154	A	163	SER	0	-0.043	-0.023	23.095	0.002	0.002	0.000	0.000	0.000	0.000
155	A	164	VAL	0	-0.005	-0.002	17.607	0.001	0.001	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.027	-0.020	18.979	0.010	0.010	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.912	-0.988	22.507	0.117	0.117	0.000	0.000	0.000	0.000
158	A	167	LYS	1	0.816	0.899	19.847	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.007	-0.015	18.262	0.000	0.000	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.024	0.018	21.644	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	PRO	0	0.002	0.008	24.851	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.021	-0.003	20.883	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.025	-0.007	20.012	0.002	0.002	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.951	-0.983	23.789	0.125	0.125	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.123	-0.063	26.447	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.016	-0.004	24.867	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	GLY	0	0.014	0.019	22.578	0.007	0.007	0.000	0.000	0.000	0.000
168	A	177	MET	0	-0.045	-0.026	16.993	0.029	0.029	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.058	0.013	14.805	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.881	0.938	12.522	-0.500	-0.500	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.036	-0.011	14.053	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.040	-0.003	16.356	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	182	GLY	0	-0.003	-0.001	15.437	0.032	0.032	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.048	-0.011	13.971	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	184	ASP	-1	-0.799	-0.903	13.385	0.191	0.191	0.000	0.000	0.000	0.000
176	A	185	LYS	1	0.873	0.905	10.656	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.950	-0.962	12.052	0.205	0.205	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.788	-0.886	15.110	0.225	0.225	0.000	0.000	0.000	0.000
179	A	188	LEU	0	0.019	0.008	9.103	0.019	0.019	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.031	-0.009	11.767	0.121	0.121	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.025	-0.019	12.967	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	191	ILE	0	0.020	0.008	14.103	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.960	0.987	7.017	-0.815	-0.815	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.058	-0.023	11.734	0.022	0.022	0.000	0.000	0.000	0.000
185	A	194	TYR	0	-0.069	-0.067	13.947	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.071	-0.019	10.869	0.074	0.074	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.000	0.000	12.586	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.007	-0.004	12.784	0.096	0.096	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.054	-0.046	14.107	0.057	0.057	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.039	-0.024	10.458	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.816	0.909	9.635	-0.563	-0.563	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.042	0.025	6.818	-0.234	-0.234	0.000	0.000	0.000	0.000
193	A	202	THR	0	-0.012	-0.024	10.155	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	203	MET	0	-0.035	0.015	12.743	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	204	TYR	0	-0.046	-0.051	14.655	0.006	0.006	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.001	0.010	15.564	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	206	ALA	0	0.012	-0.005	19.278	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.042	0.007	22.978	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.054	-0.034	25.080	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	209	ASN	0	0.092	0.058	28.533	0.005	0.005	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.884	-0.962	31.146	0.064	0.064	0.000	0.000	0.000	0.000
202	A	211	ASP	-1	-0.883	-0.951	32.439	0.040	0.040	0.000	0.000	0.000	0.000
203	A	212	GLY	0	-0.040	-0.028	31.036	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	PHE	0	-0.051	-0.037	26.105	0.006	0.006	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.895	-0.943	30.080	0.049	0.049	0.000	0.000	0.000	0.000
206	A	215	ASN	0	-0.076	-0.047	32.846	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.006	0.004	30.519	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	PRO	0	0.067	0.015	31.581	0.004	0.004	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.057	-0.053	29.758	0.006	0.006	0.000	0.000	0.000	0.000
210	A	219	LEU	0	0.027	0.018	25.101	0.010	0.010	0.000	0.000	0.000	0.000
211	A	220	ASP	-1	-0.868	-0.929	26.905	0.077	0.077	0.000	0.000	0.000	0.000
212	A	221	ARG	1	0.760	0.860	27.830	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	222	VAL	0	0.034	-0.008	22.923	0.008	0.008	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.894	0.947	23.289	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.871	-0.924	23.499	0.099	0.099	0.000	0.000	0.000	0.000
216	A	225	ILE	0	-0.056	-0.031	22.414	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.033	0.012	19.353	0.011	0.011	0.000	0.000	0.000	0.000
218	A	227	ALA	0	-0.019	-0.010	19.325	0.008	0.008	0.000	0.000	0.000	0.000
219	A	228	LYS	1	0.806	0.910	20.472	-0.121	-0.121	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.889	-0.924	17.258	0.309	0.309	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.029	-0.004	15.418	0.034	0.034	0.000	0.000	0.000	0.000
222	A	231	ALA	0	-0.014	0.011	14.713	0.008	0.008	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.012	-0.005	13.391	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	233	VAL	0	0.002	-0.008	16.228	0.030	0.030	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.026	-0.022	16.520	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	235	PRO	0	-0.023	-0.005	19.757	0.010	0.010	0.000	0.000	0.000	0.000
227	A	236	VAL	0	0.023	0.022	21.454	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	237	CYS	0	-0.050	0.050	23.909	0.001	0.001	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.062	0.008	24.923	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	239	ALA	0	0.007	0.002	26.315	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.088	0.007	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.921	-0.969	23.705	0.075	0.075	0.000	0.000	0.000	0.000
233	A	242	SER	0	-0.055	-0.043	26.778	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.892	-0.947	27.899	0.044	0.044	0.000	0.000	0.000	0.000
235	A	244	ILE	0	-0.030	-0.004	27.194	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.043	-0.013	25.989	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.910	-0.939	27.700	0.066	0.066	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.036	-0.006	30.454	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	248	ASP	-1	-0.883	-0.937	30.534	0.013	0.013	0.000	0.000	0.000	0.000
240	A	249	ASP	-1	-0.870	-0.926	27.795	0.007	0.007	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.925	-0.976	29.001	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.958	-0.950	31.645	0.007	0.007	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.800	0.866	26.010	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.005	-0.001	31.144	0.002	0.002	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.972	-0.990	32.669	0.010	0.010	0.000	0.000	0.000	0.000
246	A	255	PHE	0	-0.020	-0.006	31.900	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.045	-0.015	27.666	0.003	0.003	0.000	0.000	0.000	0.000
248	A	257	GLN	0	-0.008	-0.034	31.909	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.933	-0.926	33.978	0.018	0.018	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.090	-0.058	32.711	0.002	0.002	0.000	0.000	0.000	0.000
251	A	260	GLY	0	-0.011	-0.001	31.671	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	261	ILE	0	-0.092	-0.036	25.747	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	GLU	-1	-0.893	-0.948	27.295	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.829	-0.874	21.323	0.017	0.017	0.000	0.000	0.000	0.000
255	A	264	PRO	0	0.098	0.031	23.032	0.006	0.006	0.000	0.000	0.000	0.000
256	A	265	GLY	0	-0.012	0.002	22.615	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	LEU	0	0.020	0.005	19.567	0.017	0.017	0.000	0.000	0.000	0.000
258	A	267	ASN	0	-0.006	-0.019	18.276	0.041	0.041	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.909	0.940	17.066	-0.076	-0.076	0.000	0.000	0.000	0.000
260	A	269	VAL	0	-0.020	-0.003	15.795	0.017	0.017	0.000	0.000	0.000	0.000
261	A	270	ILE	0	0.013	-0.005	13.315	0.061	0.061	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.817	0.879	12.408	0.045	0.045	0.000	0.000	0.000	0.000
263	A	272	ALA	0	-0.024	0.001	11.987	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.034	-0.008	10.589	0.031	0.031	0.000	0.000	0.000	0.000
265	A	274	TYR	0	0.055	0.013	7.763	0.203	0.203	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.031	0.005	6.877	-0.042	-0.042	0.000	0.000	0.000	0.000
267	A	276	LEU	0	-0.056	0.003	7.229	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.073	-0.030	3.674	0.014	0.396	0.002	-0.044	-0.340	0.000
269	A	278	ASN	0	-0.058	-0.049	2.191	-4.660	-1.958	2.434	-1.920	-3.215	-0.019
270	A	279	LEU	0	-0.051	-0.004	2.216	-5.361	-3.907	2.999	-1.678	-2.775	-0.005
271	A	280	GLN	0	-0.020	-0.009	5.073	0.366	0.434	-0.001	-0.002	-0.064	0.000
272	A	281	THR	0	0.039	0.019	7.895	-0.112	-0.112	0.000	0.000	0.000	0.000
273	A	282	TYR	0	-0.032	-0.010	10.504	0.050	0.050	0.000	0.000	0.000	0.000
274	A	283	PHE	0	0.040	0.010	13.113	0.002	0.002	0.000	0.000	0.000	0.000
275	A	284	THR	0	-0.014	0.020	16.013	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	285	ALA	0	0.015	-0.005	18.503	0.014	0.014	0.000	0.000	0.000	0.000
277	A	286	GLY	0	0.006	0.003	21.931	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	287	VAL	0	0.031	-0.003	25.154	0.003	0.003	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.807	0.888	24.907	0.096	0.096	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.818	-0.906	19.329	-0.169	-0.169	0.000	0.000	0.000	0.000
281	A	290	VAL	0	0.043	0.034	19.700	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	291	ARG	1	0.829	0.913	14.512	0.255	0.255	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.022	0.026	12.860	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	293	TRP	0	-0.009	-0.021	10.956	0.013	0.013	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.041	0.021	4.556	0.010	0.068	-0.001	-0.002	-0.054	0.000
286	A	295	VAL	0	-0.060	-0.018	5.457	-0.092	-0.092	0.000	0.000	0.000	0.000
287	A	296	SER	0	0.032	0.016	2.230	-0.406	-0.631	3.481	-1.095	-2.161	0.003
288	A	297	VAL	0	0.024	-0.003	3.421	0.623	0.958	0.006	-0.022	-0.319	0.000
289	A	298	GLY	0	-0.005	0.003	4.507	-0.318	-0.212	-0.001	-0.006	-0.099	0.000
290	A	299	ALA	0	-0.054	-0.010	6.670	0.208	0.208	0.000	0.000	0.000	0.000
291	A	300	THR	0	0.074	0.029	7.793	0.070	0.070	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.003	0.009	11.401	-0.059	-0.059	0.000	0.000	0.000	0.000
293	A	302	PRO	0	0.003	0.000	14.053	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.870	0.941	8.964	0.517	0.517	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.059	0.016	10.193	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.020	-0.006	11.234	0.003	0.003	0.000	0.000	0.000	0.000
297	A	306	ALA	0	-0.071	-0.036	11.728	0.034	0.034	0.000	0.000	0.000	0.000
298	A	307	VAL	0	-0.027	-0.008	7.967	0.006	0.006	0.000	0.000	0.000	0.000
299	A	308	ILE	0	-0.042	0.006	10.524	0.050	0.050	0.000	0.000	0.000	0.000
300	A	309	HIS	0	-0.001	-0.007	13.953	0.029	0.029	0.000	0.000	0.000	0.000
301	A	310	THR	0	0.072	0.031	13.794	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	311	ASP	-1	-0.919	-0.965	15.685	-0.202	-0.202	0.000	0.000	0.000	0.000
303	A	312	PHE	0	-0.019	-0.014	16.074	0.027	0.027	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.865	-0.917	12.950	-0.321	-0.321	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.837	0.894	16.395	0.236	0.236	0.000	0.000	0.000	0.000
306	A	315	GLY	0	0.010	0.011	20.075	0.016	0.016	0.000	0.000	0.000	0.000
307	A	316	PHE	0	-0.019	0.007	17.563	0.018	0.018	0.000	0.000	0.000	0.000
308	A	317	ILE	0	-0.056	-0.014	20.713	0.017	0.017	0.000	0.000	0.000	0.000
309	A	318	ARG	1	0.853	0.909	21.555	0.159	0.159	0.000	0.000	0.000	0.000
310	A	319	ALA	0	0.006	0.005	18.284	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	320	GLU	-1	-0.771	-0.862	20.381	-0.152	-0.152	0.000	0.000	0.000	0.000
312	A	321	VAL	0	0.003	0.008	18.174	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	322	ILE	0	0.000	0.009	20.899	0.022	0.022	0.000	0.000	0.000	0.000
314	A	323	ALA	0	0.040	0.029	19.488	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	324	TYR	0	0.074	0.047	18.409	0.025	0.025	0.000	0.000	0.000	0.000
316	A	325	GLU	-1	-0.871	-0.969	19.877	-0.166	-0.166	0.000	0.000	0.000	0.000
317	A	326	ASP	-1	-0.815	-0.907	23.135	-0.119	-0.119	0.000	0.000	0.000	0.000
318	A	327	PHE	0	-0.031	-0.012	23.301	0.011	0.011	0.000	0.000	0.000	0.000
319	A	328	ILE	0	0.044	0.013	23.467	0.011	0.011	0.000	0.000	0.000	0.000
320	A	329	GLN	0	-0.030	0.001	26.480	0.010	0.010	0.000	0.000	0.000	0.000
321	A	330	PHE	0	-0.066	-0.047	28.391	0.009	0.009	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.032	-0.011	29.627	0.005	0.005	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.068	0.041	27.205	0.004	0.004	0.000	0.000	0.000	0.000
324	A	333	GLU	-1	-0.847	-0.933	25.872	-0.137	-0.137	0.000	0.000	0.000	0.000
325	A	334	ASN	0	-0.021	-0.034	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	335	GLY	0	0.122	0.072	31.605	0.004	0.004	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.003	0.004	27.236	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.810	0.903	28.615	0.127	0.127	0.000	0.000	0.000	0.000
329	A	338	GLU	-1	-0.979	-0.965	30.737	-0.072	-0.072	0.000	0.000	0.000	0.000
330	A	339	ALA	0	-0.083	-0.018	31.028	0.004	0.004	0.000	0.000	0.000	0.000
331	A	340	GLY	0	-0.023	-0.021	30.884	0.000	0.000	0.000	0.000	0.000	0.000
332	A	341	LYS	1	0.740	0.838	26.130	0.117	0.117	0.000	0.000	0.000	0.000
333	A	342	TRP	0	-0.025	-0.012	25.173	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	343	ARG	1	0.816	0.915	18.415	0.243	0.243	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.039	-0.032	23.782	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.808	-0.879	19.081	-0.216	-0.216	0.000	0.000	0.000	0.000
337	A	346	GLY	0	0.036	-0.009	19.940	0.002	0.002	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.858	0.914	17.395	0.182	0.182	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.889	-0.945	15.162	-0.238	-0.238	0.000	0.000	0.000	0.000
340	A	349	TYR	0	-0.095	-0.059	15.333	0.005	0.005	0.000	0.000	0.000	0.000
341	A	350	ILE	0	-0.002	-0.006	10.398	-0.037	-0.037	0.000	0.000	0.000	0.000
342	A	351	VAL	0	-0.003	-0.008	10.642	0.050	0.050	0.000	0.000	0.000	0.000
343	A	352	GLN	0	-0.044	-0.016	11.036	-0.056	-0.056	0.000	0.000	0.000	0.000
344	A	353	ASP	-1	-0.799	-0.900	11.385	-0.379	-0.379	0.000	0.000	0.000	0.000
345	A	354	GLY	0	0.029	0.010	12.621	0.068	0.068	0.000	0.000	0.000	0.000
346	A	355	ASP	-1	-0.799	-0.876	14.900	-0.305	-0.305	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.013	-0.014	16.409	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	357	MET	0	-0.052	-0.024	13.817	0.014	0.014	0.000	0.000	0.000	0.000
349	A	358	HIS	0	-0.029	-0.021	18.751	0.005	0.005	0.000	0.000	0.000	0.000
350	A	359	PHE	0	0.029	0.020	14.522	0.013	0.013	0.000	0.000	0.000	0.000
351	A	360	ARG	1	0.816	0.905	20.298	0.172	0.172	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.054	0.021	21.921	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	362	ASN	0	-0.043	-0.032	24.183	0.017	0.017	0.000	0.000	0.000	0.000
354	A	363	VAL	0	0.021	0.018	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000

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