FMO DATABASE

FMODB ID: YZQV2

Calculation Name: 5L7Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L7Z

Chain ID: A

ChEMBL ID:

UniProt ID: P28750

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3098876.958824
FMO2-HF: Nuclear repulsion	3004530.980548
FMO2-HF: Total energy	-94345.978276
FMO2-MP2: Total energy	-94622.929308

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:26:VAL)

Summations of interaction energy for fragment #1(A:26:VAL)

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.
-4.444	2.435	3.346	-3.582	-6.646	-0.013

Interaction energy analysis for fragmet #1(A:26:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.010

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	28	LEU	0	0.022	0.029	3.454	-1.758	1.241	0.004	-1.528	-1.475	0.003
4	A	29	PRO	0	0.037	0.024	3.045	-1.192	-0.195	0.156	-0.493	-0.661	-0.005
5	A	30	ALA	0	0.012	-0.005	5.435	0.231	0.231	0.000	0.000	0.000	0.000
6	A	31	GLY	0	0.050	0.021	7.292	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	32	ASN	0	-0.038	-0.020	10.683	0.073	0.073	0.000	0.000	0.000	0.000
8	A	33	TYR	0	-0.040	-0.032	7.561	0.002	0.002	0.000	0.000	0.000	0.000
9	A	34	ILE	0	0.007	0.012	13.230	0.041	0.041	0.000	0.000	0.000	0.000
10	A	35	LEU	0	0.006	0.002	11.254	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	36	VAL	0	0.011	-0.007	14.769	0.005	0.005	0.000	0.000	0.000	0.000
12	A	37	GLY	0	-0.009	0.029	16.166	0.009	0.009	0.000	0.000	0.000	0.000
13	A	38	VAL	0	-0.029	-0.032	17.172	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	39	ASP	-1	-0.787	-0.879	19.482	0.106	0.106	0.000	0.000	0.000	0.000
15	A	40	ILE	0	-0.002	-0.013	22.071	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	41	ASP	-1	-0.791	-0.863	25.028	0.057	0.057	0.000	0.000	0.000	0.000
17	A	42	THR	0	0.029	-0.017	26.162	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	43	THR	0	-0.018	-0.017	29.366	0.006	0.006	0.000	0.000	0.000	0.000
19	A	44	GLY	0	0.011	-0.017	30.190	0.001	0.001	0.000	0.000	0.000	0.000
20	A	45	ARG	1	0.815	0.941	21.900	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.897	0.923	25.479	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	47	LEU	0	0.099	0.036	21.576	0.003	0.003	0.000	0.000	0.000	0.000
23	A	48	MET	0	0.041	0.037	25.658	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.856	-0.890	28.479	0.028	0.028	0.000	0.000	0.000	0.000
25	A	50	GLU	-1	-0.721	-0.874	29.166	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.017	0.008	25.061	0.009	0.009	0.000	0.000	0.000	0.000
27	A	52	VAL	0	-0.053	-0.030	28.961	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	53	GLN	0	-0.059	-0.060	28.776	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	54	LEU	0	0.021	0.031	22.895	0.005	0.005	0.000	0.000	0.000	0.000
30	A	55	ALA	0	-0.022	-0.017	24.752	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.021	0.003	21.218	0.004	0.004	0.000	0.000	0.000	0.000
32	A	57	TYR	0	-0.076	-0.056	21.094	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	58	THR	0	0.051	0.028	19.612	0.001	0.001	0.000	0.000	0.000	0.000
34	A	59	PRO	0	0.022	0.004	20.835	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.032	-0.004	23.946	0.000	0.000	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.789	-0.859	24.286	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	62	HIS	1	0.813	0.889	24.300	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	63	PHE	0	0.020	0.026	25.182	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	64	GLU	-1	-0.795	-0.888	26.487	0.016	0.016	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.025	-0.008	28.955	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	66	TYR	0	0.029	0.008	30.403	0.001	0.001	0.000	0.000	0.000	0.000
42	A	67	ILE	0	-0.019	-0.016	29.132	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	68	MET	0	-0.052	-0.020	33.401	0.006	0.006	0.000	0.000	0.000	0.000
44	A	69	PRO	0	-0.017	0.020	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	70	TYR	0	0.025	0.001	34.750	0.002	0.002	0.000	0.000	0.000	0.000
46	A	71	MET	0	0.000	0.012	35.851	0.003	0.003	0.000	0.000	0.000	0.000
47	A	72	ASN	0	-0.001	-0.019	37.740	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	73	LEU	0	0.003	0.010	34.414	0.001	0.001	0.000	0.000	0.000	0.000
49	A	74	ASN	0	0.057	0.044	32.700	0.003	0.003	0.000	0.000	0.000	0.000
50	A	75	PRO	0	0.010	-0.014	36.576	0.001	0.001	0.000	0.000	0.000	0.000
51	A	76	ALA	0	0.062	0.033	33.579	0.001	0.001	0.000	0.000	0.000	0.000
52	A	77	ALA	0	-0.031	-0.010	32.544	0.004	0.004	0.000	0.000	0.000	0.000
53	A	78	ARG	1	0.904	0.940	33.494	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	79	GLN	0	0.024	0.015	36.455	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	80	ARG	1	0.882	0.947	28.444	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	81	HIS	0	0.047	0.026	28.335	0.003	0.003	0.000	0.000	0.000	0.000
57	A	82	GLN	0	-0.072	-0.030	33.393	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	83	VAL	0	0.006	0.017	35.580	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	84	ARG	1	0.908	0.917	37.557	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	85	VAL	0	0.021	0.018	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	ILE	0	-0.069	-0.032	41.068	0.003	0.003	0.000	0.000	0.000	0.000
62	A	87	SER	0	0.044	0.003	44.782	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	88	ILE	0	-0.009	-0.001	47.450	0.001	0.001	0.000	0.000	0.000	0.000
64	A	89	GLY	0	0.036	0.023	50.549	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	90	PHE	0	0.030	0.012	49.971	0.001	0.001	0.000	0.000	0.000	0.000
66	A	91	TYR	0	-0.007	0.014	47.419	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	92	ARG	1	0.847	0.904	39.039	0.004	0.004	0.000	0.000	0.000	0.000
68	A	93	MET	0	0.000	-0.004	42.023	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.028	0.018	35.905	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.893	0.940	40.346	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	96	SER	0	0.032	0.030	39.184	0.003	0.003	0.000	0.000	0.000	0.000
72	A	97	MET	0	-0.026	0.002	40.023	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	98	GLN	0	0.013	0.015	35.940	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.031	0.000	40.735	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	100	TYR	0	-0.004	0.000	43.329	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	101	LYS	1	0.974	1.000	43.201	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	102	ILE	0	0.016	0.000	42.878	0.002	0.002	0.000	0.000	0.000	0.000
78	A	103	ILE	0	-0.020	-0.007	36.611	0.000	0.000	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.907	0.951	39.018	0.011	0.011	0.000	0.000	0.000	0.000
80	A	105	SER	0	0.031	0.024	36.157	0.000	0.000	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.819	0.905	33.767	0.025	0.025	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.079	0.029	35.379	0.002	0.002	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.713	-0.809	28.786	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.038	0.023	30.343	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	110	ALA	0	-0.044	-0.016	31.542	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	111	ALA	0	0.052	0.021	30.001	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	112	LEU	0	0.033	0.013	24.877	0.000	0.000	0.000	0.000	0.000	0.000
88	A	113	LYS	1	0.945	0.983	26.930	0.057	0.057	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.857	-0.917	28.899	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	115	PHE	0	0.016	0.003	20.499	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.016	0.009	22.764	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	117	ASN	0	0.037	0.020	25.045	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	118	TRP	0	-0.050	-0.032	21.380	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	119	LEU	0	0.038	0.010	19.287	0.000	0.000	0.000	0.000	0.000	0.000
95	A	120	GLU	-1	-0.775	-0.850	22.080	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	121	GLN	0	-0.044	0.003	24.005	0.000	0.000	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.011	-0.001	20.502	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	LYS	1	0.880	0.939	17.052	0.235	0.235	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.049	-0.037	21.306	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.766	0.853	24.612	0.044	0.044	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.013	0.011	19.989	0.009	0.009	0.000	0.000	0.000	0.000
102	A	127	GLY	0	0.011	0.021	21.752	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	128	PRO	0	-0.035	-0.037	21.469	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	129	SER	0	0.009	0.013	19.430	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	130	SER	0	-0.007	0.013	16.334	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.802	-0.901	12.625	-0.351	-0.351	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.062	-0.056	14.567	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	133	ILE	0	-0.022	0.007	14.816	0.026	0.026	0.000	0.000	0.000	0.000
109	A	134	VAL	0	0.017	0.005	9.365	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.009	-0.003	12.340	0.050	0.050	0.000	0.000	0.000	0.000
111	A	136	ILE	0	0.033	0.014	12.194	0.021	0.021	0.000	0.000	0.000	0.000
112	A	137	TYR	0	0.035	0.008	12.161	0.003	0.003	0.000	0.000	0.000	0.000
113	A	138	HIS	0	0.000	-0.010	15.205	0.043	0.043	0.000	0.000	0.000	0.000
114	A	139	GLU	-1	-0.724	-0.854	16.934	0.090	0.090	0.000	0.000	0.000	0.000
115	A	140	GLU	-1	-0.804	-0.869	16.986	0.306	0.306	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.844	0.927	18.038	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	142	LYS	1	0.743	0.857	11.143	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.030	-0.027	16.976	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.001	-0.007	18.318	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	145	PRO	0	0.012	0.016	14.544	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	146	TYR	0	-0.035	-0.037	14.885	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	147	MET	0	0.032	0.029	18.971	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	148	ILE	0	-0.030	-0.008	19.628	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.004	-0.003	15.413	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.866	-0.934	20.108	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	151	SER	0	-0.062	-0.074	23.094	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	152	LEU	0	-0.034	-0.014	20.878	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	LYS	1	0.801	0.883	20.852	0.157	0.157	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.860	0.923	24.539	0.040	0.040	0.000	0.000	0.000	0.000
130	A	155	TYR	0	-0.079	-0.072	27.619	0.007	0.007	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.029	0.019	26.872	0.000	0.000	0.000	0.000	0.000	0.000
132	A	157	LEU	0	-0.046	-0.024	25.616	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	158	LEU	0	-0.003	-0.001	18.534	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.879	-0.930	20.706	-0.205	-0.205	0.000	0.000	0.000	0.000
135	A	160	ARG	1	0.812	0.862	21.247	0.090	0.090	0.000	0.000	0.000	0.000
136	A	161	PHE	0	0.000	-0.012	16.807	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.035	-0.019	16.464	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.030	0.040	16.940	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.005	-0.013	18.152	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	165	VAL	0	-0.014	-0.007	14.723	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.833	0.917	10.932	0.330	0.330	0.000	0.000	0.000	0.000
142	A	167	SER	0	-0.034	-0.041	8.686	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	168	PHE	0	0.030	0.021	10.805	0.072	0.072	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.042	0.016	8.987	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	170	ASN	0	-0.012	-0.012	10.215	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	171	SER	0	0.057	0.008	11.538	0.108	0.108	0.000	0.000	0.000	0.000
147	A	172	ILE	0	-0.057	-0.024	13.281	0.025	0.025	0.000	0.000	0.000	0.000
148	A	173	ASN	0	-0.016	-0.007	9.283	-0.161	-0.161	0.000	0.000	0.000	0.000
149	A	174	LEU	0	0.015	0.018	10.396	0.035	0.035	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.000	0.000	13.068	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.859	0.898	14.556	-0.412	-0.412	0.000	0.000	0.000	0.000
152	A	177	ALA	0	0.007	0.022	12.523	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.075	-0.039	14.668	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	179	ILE	0	-0.020	-0.006	17.811	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	180	GLY	0	0.019	0.011	19.222	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	181	ASP	-1	-0.873	-0.936	20.206	0.251	0.251	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.016	-0.006	23.188	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	183	ASN	0	-0.010	-0.001	23.644	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.001	0.014	22.698	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	185	LYS	1	0.864	0.928	21.294	-0.208	-0.208	0.000	0.000	0.000	0.000
161	A	186	ASN	0	-0.031	-0.044	20.822	0.018	0.018	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.019	-0.002	22.182	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	188	SER	0	-0.003	0.002	22.263	0.011	0.011	0.000	0.000	0.000	0.000
164	A	189	LEU	0	0.087	0.042	20.222	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.835	0.910	23.717	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.877	0.956	25.988	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	192	LEU	0	0.074	0.039	19.795	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	193	SER	0	0.056	0.034	23.741	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.927	0.970	25.117	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	195	ILE	0	0.008	0.021	24.896	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.006	0.014	20.771	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	197	SER	0	-0.065	-0.050	25.127	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	256	LEU	0	0.049	0.025	28.685	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	257	PHE	0	0.009	-0.005	32.088	0.007	0.007	0.000	0.000	0.000	0.000
175	A	258	ASP	-1	-0.784	-0.895	27.160	0.096	0.096	0.000	0.000	0.000	0.000
176	A	259	GLY	0	0.072	0.034	28.119	0.003	0.003	0.000	0.000	0.000	0.000
177	A	260	ASN	0	-0.046	0.007	30.048	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	261	ALA	0	0.053	0.005	25.607	0.007	0.007	0.000	0.000	0.000	0.000
179	A	262	SER	0	0.031	0.000	25.194	0.005	0.005	0.000	0.000	0.000	0.000
180	A	263	VAL	0	-0.051	-0.016	25.968	0.004	0.004	0.000	0.000	0.000	0.000
181	A	264	ARG	1	0.704	0.824	23.153	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	265	ALA	0	0.025	0.020	21.105	0.014	0.014	0.000	0.000	0.000	0.000
183	A	266	LYS	1	0.833	0.913	20.896	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	267	LEU	0	-0.009	-0.016	21.837	0.009	0.009	0.000	0.000	0.000	0.000
185	A	268	ALA	0	-0.002	-0.006	17.785	0.018	0.018	0.000	0.000	0.000	0.000
186	A	269	PHE	0	0.000	0.006	17.185	0.025	0.025	0.000	0.000	0.000	0.000
187	A	270	ASP	-1	-0.760	-0.867	17.959	0.102	0.102	0.000	0.000	0.000	0.000
188	A	271	VAL	0	0.005	0.000	18.497	0.008	0.008	0.000	0.000	0.000	0.000
189	A	272	ALA	0	0.004	0.007	14.091	0.028	0.028	0.000	0.000	0.000	0.000
190	A	273	LEU	0	0.024	0.030	15.405	0.027	0.027	0.000	0.000	0.000	0.000
191	A	274	GLN	0	-0.043	-0.033	17.390	0.011	0.011	0.000	0.000	0.000	0.000
192	A	275	LEU	0	-0.016	-0.013	15.895	0.007	0.007	0.000	0.000	0.000	0.000
193	A	276	SER	0	-0.069	-0.054	13.263	0.010	0.010	0.000	0.000	0.000	0.000
194	A	277	ASN	0	-0.020	-0.016	14.754	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	278	SER	0	-0.045	-0.009	17.553	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	279	ASP	-1	-0.798	-0.895	19.666	0.113	0.113	0.000	0.000	0.000	0.000
197	A	280	GLY	0	0.018	0.017	22.375	0.006	0.006	0.000	0.000	0.000	0.000
198	A	281	LYS	1	0.735	0.839	25.103	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	282	PRO	0	0.072	0.068	20.715	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	283	GLU	-1	-0.841	-0.932	23.335	0.043	0.043	0.000	0.000	0.000	0.000
201	A	284	PRO	0	-0.017	-0.016	21.529	0.000	0.000	0.000	0.000	0.000	0.000
202	A	285	LYS	1	0.856	0.906	21.488	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	286	SER	0	0.032	0.026	21.424	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	287	SER	0	0.038	0.005	17.900	0.002	0.002	0.000	0.000	0.000	0.000
205	A	288	GLU	-1	-0.913	-0.943	17.015	0.089	0.089	0.000	0.000	0.000	0.000
206	A	289	ALA	0	0.016	0.016	16.212	0.019	0.019	0.000	0.000	0.000	0.000
207	A	290	LEU	0	-0.013	-0.017	15.871	0.028	0.028	0.000	0.000	0.000	0.000
208	A	291	GLU	-1	-0.910	-0.949	12.268	0.001	0.001	0.000	0.000	0.000	0.000
209	A	292	ASN	0	0.008	0.001	11.391	0.030	0.030	0.000	0.000	0.000	0.000
210	A	293	MET	0	-0.062	-0.015	11.527	0.062	0.062	0.000	0.000	0.000	0.000
211	A	294	PHE	0	-0.019	-0.016	6.790	0.059	0.059	0.000	0.000	0.000	0.000
212	A	295	ASN	0	-0.033	-0.038	6.934	0.023	0.023	0.000	0.000	0.000	0.000
213	A	296	ALA	0	0.004	0.013	6.920	0.207	0.207	0.000	0.000	0.000	0.000
214	A	297	ILE	0	-0.026	-0.026	7.860	0.201	0.201	0.000	0.000	0.000	0.000
215	A	298	ARG	1	0.879	0.946	2.479	-0.374	0.851	1.304	-0.518	-2.012	-0.001
216	A	299	PRO	0	-0.023	-0.017	2.171	-2.758	-0.798	1.891	-1.724	-2.128	-0.009
217	A	300	PHE	0	-0.022	-0.021	3.197	1.335	1.033	-0.009	0.681	-0.370	-0.001
218	A	301	ALA	0	-0.039	-0.010	5.037	-0.263	-0.263	0.000	0.000	0.000	0.000
219	A	302	LYS	1	0.875	0.947	5.040	-0.234	-0.234	0.000	0.000	0.000	0.000
220	A	303	LEU	0	0.028	0.017	7.267	0.138	0.138	0.000	0.000	0.000	0.000
221	A	304	VAL	0	-0.007	-0.012	9.324	0.104	0.104	0.000	0.000	0.000	0.000
222	A	305	VAL	0	0.010	0.002	12.409	0.061	0.061	0.000	0.000	0.000	0.000
223	A	306	SER	0	0.010	-0.017	8.304	0.063	0.063	0.000	0.000	0.000	0.000
224	A	307	ASP	-1	-0.785	-0.897	11.322	0.005	0.005	0.000	0.000	0.000	0.000
225	A	308	VAL	0	-0.024	-0.019	13.383	0.056	0.056	0.000	0.000	0.000	0.000
226	A	309	LEU	0	0.026	0.022	13.073	0.031	0.031	0.000	0.000	0.000	0.000
227	A	310	GLU	-1	-0.820	-0.877	11.393	0.070	0.070	0.000	0.000	0.000	0.000
228	A	311	LEU	0	-0.054	-0.009	15.549	0.038	0.038	0.000	0.000	0.000	0.000
229	A	312	ASP	-1	-0.768	-0.871	18.825	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	313	ILE	0	0.001	0.005	16.112	0.017	0.017	0.000	0.000	0.000	0.000
231	A	314	GLN	0	-0.082	-0.057	17.897	0.038	0.038	0.000	0.000	0.000	0.000
232	A	315	ILE	0	0.004	0.007	21.601	0.012	0.012	0.000	0.000	0.000	0.000
233	A	316	GLU	-1	-0.809	-0.884	23.216	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	317	ASN	0	-0.004	-0.010	21.214	0.003	0.003	0.000	0.000	0.000	0.000
235	A	318	LEU	0	-0.072	-0.038	25.202	0.010	0.010	0.000	0.000	0.000	0.000
236	A	319	GLU	-1	-0.947	-0.976	27.541	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	320	ARG	1	0.779	0.872	24.668	0.023	0.023	0.000	0.000	0.000	0.000
238	A	321	GLN	0	-0.061	-0.026	27.204	0.002	0.002	0.000	0.000	0.000	0.000
239	A	322	ASN	0	-0.055	-0.003	31.043	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:VAL)