FMO DATABASE

FMODB ID: 66JVZ

Calculation Name: 2HZS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: B

ChEMBL ID:

UniProt ID: P32585

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2794493.637574
FMO2-HF: Nuclear repulsion	2700849.78759
FMO2-HF: Total energy	-93643.849984
FMO2-MP2: Total energy	-93915.634706

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(B:2:VAL)

Summations of interaction energy for fragment #1(B:2: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.
-10.97	-0.756	2.414	-4.668	-7.953	-0.027

Interaction energy analysis for fragmet #1(B:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.004

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	B	4	GLN	0	0.040	0.025	3.204	-1.192	0.987	0.191	-0.724	-1.645	0.000
4	B	5	LEU	0	-0.002	0.006	4.396	0.019	0.099	0.000	-0.015	-0.065	0.000
5	B	6	SER	0	-0.023	-0.032	7.907	0.019	0.019	0.000	0.000	0.000	0.000
6	B	7	LEU	0	0.000	0.001	10.606	0.039	0.039	0.000	0.000	0.000	0.000
7	B	8	PHE	0	0.008	-0.010	11.467	-0.026	-0.026	0.000	0.000	0.000	0.000
8	B	9	GLY	0	0.079	0.033	16.537	0.030	0.030	0.000	0.000	0.000	0.000
9	B	10	SER	0	-0.080	-0.023	20.049	-0.017	-0.017	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.054	0.030	22.663	0.013	0.013	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.048	0.030	25.916	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	13	ASP	-1	-0.820	-0.925	28.509	-0.127	-0.127	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.898	-0.953	29.602	-0.083	-0.083	0.000	0.000	0.000	0.000
14	B	15	GLY	0	-0.092	-0.037	29.222	0.005	0.005	0.000	0.000	0.000	0.000
15	B	16	TYR	0	-0.028	-0.020	24.220	0.001	0.001	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.833	-0.925	27.655	-0.086	-0.086	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.014	0.006	29.683	0.003	0.003	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.008	0.005	22.552	0.003	0.003	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.055	0.027	23.891	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	21	SER	0	-0.035	-0.007	26.078	0.005	0.005	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.011	-0.015	25.621	0.007	0.007	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.005	0.001	20.649	0.004	0.004	0.000	0.000	0.000	0.000
23	B	24	THR	0	0.000	-0.002	23.464	0.003	0.003	0.000	0.000	0.000	0.000
24	B	25	THR	0	-0.096	-0.046	25.586	0.007	0.007	0.000	0.000	0.000	0.000
25	B	26	ILE	0	-0.015	-0.008	22.148	0.005	0.005	0.000	0.000	0.000	0.000
26	B	27	SER	0	-0.069	-0.037	20.553	0.006	0.006	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.014	-0.001	22.426	0.007	0.007	0.000	0.000	0.000	0.000
28	B	29	ASN	0	-0.071	-0.031	21.396	0.008	0.008	0.000	0.000	0.000	0.000
29	B	30	PRO	0	0.031	0.014	23.812	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	31	PRO	0	-0.006	0.003	21.645	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.015	-0.005	18.423	0.006	0.006	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.005	-0.005	19.612	-0.019	-0.019	0.000	0.000	0.000	0.000
33	B	34	TYR	0	-0.050	-0.019	14.634	0.013	0.013	0.000	0.000	0.000	0.000
34	B	35	ASN	0	-0.015	-0.030	18.152	-0.013	-0.013	0.000	0.000	0.000	0.000
35	B	36	SER	0	0.007	0.006	14.593	-0.037	-0.037	0.000	0.000	0.000	0.000
36	B	37	LEU	0	0.053	0.033	16.584	0.010	0.010	0.000	0.000	0.000	0.000
37	B	38	CYS	0	-0.044	-0.023	13.993	-0.076	-0.076	0.000	0.000	0.000	0.000
38	B	39	THR	0	0.032	0.012	16.167	0.044	0.044	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.006	-0.008	15.600	-0.060	-0.060	0.000	0.000	0.000	0.000
40	B	41	TRP	0	-0.012	-0.008	17.011	0.080	0.080	0.000	0.000	0.000	0.000
41	B	42	LYS	1	0.950	0.986	17.810	0.169	0.169	0.000	0.000	0.000	0.000
42	B	43	PRO	0	0.058	0.025	18.941	0.016	0.016	0.000	0.000	0.000	0.000
43	B	44	ASN	0	0.001	-0.004	21.493	0.010	0.010	0.000	0.000	0.000	0.000
44	B	45	PRO	0	0.026	0.002	25.120	0.007	0.007	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.043	-0.018	27.375	0.012	0.012	0.000	0.000	0.000	0.000
46	B	47	TYR	0	-0.102	-0.043	25.681	0.007	0.007	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.891	-0.946	26.967	-0.118	-0.118	0.000	0.000	0.000	0.000
48	B	49	VAL	0	-0.039	-0.009	23.014	0.009	0.009	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.904	-0.946	25.632	-0.049	-0.049	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.047	-0.036	21.681	-0.022	-0.022	0.000	0.000	0.000	0.000
51	B	52	VAL	0	0.001	0.011	21.736	0.008	0.008	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.050	-0.012	17.587	0.023	0.023	0.000	0.000	0.000	0.000
53	B	54	SER	0	0.058	0.025	21.269	0.002	0.002	0.000	0.000	0.000	0.000
54	B	55	ARG	1	0.934	0.945	16.473	-0.115	-0.115	0.000	0.000	0.000	0.000
55	B	56	ASN	0	0.029	0.004	23.461	0.000	0.000	0.000	0.000	0.000	0.000
56	B	57	GLN	0	-0.051	-0.022	18.453	0.014	0.014	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.065	0.023	20.452	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	59	VAL	0	-0.023	0.000	15.866	0.011	0.011	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.891	-0.948	15.598	-0.166	-0.166	0.000	0.000	0.000	0.000
60	B	61	PRO	0	-0.005	0.017	16.112	-0.040	-0.040	0.000	0.000	0.000	0.000
61	B	62	ASN	0	0.093	0.042	12.158	0.014	0.014	0.000	0.000	0.000	0.000
62	B	63	ARG	1	0.778	0.867	14.978	0.372	0.372	0.000	0.000	0.000	0.000
63	B	64	ILE	0	-0.015	0.007	12.874	-0.088	-0.088	0.000	0.000	0.000	0.000
64	B	65	LYS	1	0.927	0.954	9.555	1.020	1.020	0.000	0.000	0.000	0.000
65	B	66	LEU	0	0.012	0.010	12.021	-0.101	-0.101	0.000	0.000	0.000	0.000
66	B	67	SER	0	-0.076	-0.039	11.633	0.039	0.039	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.993	0.997	13.582	0.236	0.236	0.000	0.000	0.000	0.000
68	B	69	GLU	-1	-0.889	-0.931	15.387	-0.300	-0.300	0.000	0.000	0.000	0.000
69	B	70	VAL	0	0.005	0.004	17.574	0.012	0.012	0.000	0.000	0.000	0.000
70	B	71	PRO	0	0.022	0.019	21.284	0.007	0.007	0.000	0.000	0.000	0.000
71	B	72	PHE	0	0.070	0.007	21.881	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.035	-0.015	25.684	0.003	0.003	0.000	0.000	0.000	0.000
73	B	74	TYR	0	0.026	0.006	26.212	0.009	0.009	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.014	0.019	22.976	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	76	ILE	0	0.012	0.021	26.590	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	77	ASP	-1	-0.752	-0.903	29.647	-0.121	-0.121	0.000	0.000	0.000	0.000
77	B	78	GLU	-1	-0.930	-0.961	23.751	-0.210	-0.210	0.000	0.000	0.000	0.000
78	B	79	THR	0	-0.074	-0.044	24.938	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	80	MET	0	-0.053	-0.033	27.423	0.004	0.004	0.000	0.000	0.000	0.000
80	B	81	MET	0	-0.081	-0.035	31.099	0.005	0.005	0.000	0.000	0.000	0.000
81	B	82	ASP	-1	-0.861	-0.909	28.494	-0.165	-0.165	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.917	0.954	29.781	0.154	0.154	0.000	0.000	0.000	0.000
83	B	84	PRO	0	0.044	0.049	33.096	0.004	0.004	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.036	0.020	32.363	0.003	0.003	0.000	0.000	0.000	0.000
85	B	86	ASN	0	-0.088	-0.069	34.637	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	87	PHE	0	-0.071	-0.023	36.642	0.007	0.007	0.000	0.000	0.000	0.000
87	B	88	ARG	1	0.925	0.964	33.022	0.105	0.105	0.000	0.000	0.000	0.000
88	B	89	ILE	0	-0.019	-0.018	33.600	0.007	0.007	0.000	0.000	0.000	0.000
89	B	90	LEU	0	-0.111	-0.036	30.741	0.007	0.007	0.000	0.000	0.000	0.000
90	B	159	GLU	-1	-0.965	-0.998	29.014	-0.094	-0.094	0.000	0.000	0.000	0.000
91	B	160	SER	0	-0.039	-0.011	24.105	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	161	CYS	0	-0.109	-0.040	20.267	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	162	SER	0	0.006	-0.003	20.427	0.010	0.010	0.000	0.000	0.000	0.000
94	B	163	PRO	0	0.041	0.010	16.355	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	164	TRP	0	-0.003	-0.001	15.047	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	165	SER	0	-0.025	0.011	8.820	-0.043	-0.043	0.000	0.000	0.000	0.000
97	B	166	LEU	0	0.014	-0.003	10.431	0.050	0.050	0.000	0.000	0.000	0.000
98	B	167	GLN	0	-0.012	-0.020	6.366	-0.220	-0.220	0.000	0.000	0.000	0.000
99	B	168	ILE	0	0.034	0.029	7.858	0.326	0.326	0.000	0.000	0.000	0.000
100	B	169	SER	0	-0.030	-0.006	7.127	-0.433	-0.433	0.000	0.000	0.000	0.000
101	B	170	ASP	-1	-0.867	-0.920	7.646	-0.309	-0.309	0.000	0.000	0.000	0.000
102	B	171	ILE	0	-0.043	-0.013	9.344	-0.096	-0.096	0.000	0.000	0.000	0.000
103	B	172	PRO	0	-0.022	-0.015	9.955	0.051	0.051	0.000	0.000	0.000	0.000
104	B	173	ALA	0	0.046	0.032	10.681	0.091	0.091	0.000	0.000	0.000	0.000
105	B	174	ALA	0	-0.032	-0.021	12.495	-0.020	-0.020	0.000	0.000	0.000	0.000
106	B	175	GLY	0	0.036	0.009	16.285	0.033	0.033	0.000	0.000	0.000	0.000
107	B	176	ASN	0	-0.024	-0.016	18.609	-0.029	-0.029	0.000	0.000	0.000	0.000
108	B	177	ASN	0	-0.045	-0.024	21.181	0.007	0.007	0.000	0.000	0.000	0.000
109	B	178	ARG	1	0.963	1.011	13.495	0.214	0.214	0.000	0.000	0.000	0.000
110	B	179	SER	0	-0.027	-0.019	16.414	-0.025	-0.025	0.000	0.000	0.000	0.000
111	B	180	VAL	0	0.065	0.006	11.530	-0.017	-0.017	0.000	0.000	0.000	0.000
112	B	181	SER	0	-0.058	-0.020	11.352	0.019	0.019	0.000	0.000	0.000	0.000
113	B	182	MET	0	0.048	0.015	7.767	0.002	0.002	0.000	0.000	0.000	0.000
114	B	183	GLN	0	-0.052	-0.043	5.923	0.110	0.110	0.000	0.000	0.000	0.000
115	B	184	THR	0	0.022	0.011	3.561	-1.065	-0.698	0.003	-0.131	-0.239	0.000
116	B	185	ILE	0	-0.040	-0.035	2.266	-0.404	1.169	0.968	-0.730	-1.811	-0.001
117	B	186	ALA	0	0.002	0.012	2.646	-6.024	-3.559	0.774	-1.551	-1.687	-0.019
118	B	187	GLU	-1	-0.881	-0.975	4.546	-1.458	-1.299	-0.001	-0.007	-0.150	0.000
119	B	188	THR	0	-0.059	-0.016	6.114	0.251	0.251	0.000	0.000	0.000	0.000
120	B	189	ILE	0	0.010	0.005	8.808	-0.036	-0.036	0.000	0.000	0.000	0.000
121	B	190	ILE	0	-0.028	-0.004	11.686	0.083	0.083	0.000	0.000	0.000	0.000
122	B	191	LEU	0	0.016	0.000	15.247	0.005	0.005	0.000	0.000	0.000	0.000
123	B	192	SER	0	-0.027	-0.012	17.508	0.020	0.020	0.000	0.000	0.000	0.000
124	B	193	SER	0	0.008	-0.011	20.865	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	194	ALA	0	0.052	0.012	23.538	0.010	0.010	0.000	0.000	0.000	0.000
126	B	195	GLY	0	0.003	0.006	27.061	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	196	LYS	1	0.921	0.954	29.793	0.082	0.082	0.000	0.000	0.000	0.000
128	B	197	ASN	0	0.019	0.008	28.034	0.004	0.004	0.000	0.000	0.000	0.000
129	B	198	SER	0	0.048	0.035	25.840	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	199	SER	0	0.096	0.076	24.564	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	200	VAL	0	0.095	0.028	18.970	0.005	0.005	0.000	0.000	0.000	0.000
132	B	201	SER	0	0.008	0.003	21.431	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	202	SER	0	-0.001	-0.012	23.674	0.005	0.005	0.000	0.000	0.000	0.000
134	B	203	LEU	0	-0.009	-0.006	20.807	0.005	0.005	0.000	0.000	0.000	0.000
135	B	204	MET	0	0.019	0.028	16.503	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	205	ASN	0	-0.036	-0.031	20.772	0.014	0.014	0.000	0.000	0.000	0.000
137	B	206	GLY	0	-0.050	-0.015	24.035	0.010	0.010	0.000	0.000	0.000	0.000
138	B	207	LEU	0	-0.039	-0.024	17.093	0.012	0.012	0.000	0.000	0.000	0.000
139	B	208	GLY	0	-0.032	-0.006	20.870	0.002	0.002	0.000	0.000	0.000	0.000
140	B	209	TYR	0	-0.075	-0.055	16.306	0.003	0.003	0.000	0.000	0.000	0.000
141	B	210	VAL	0	-0.021	-0.002	21.701	0.020	0.020	0.000	0.000	0.000	0.000
142	B	211	PHE	0	-0.001	0.000	21.811	-0.024	-0.024	0.000	0.000	0.000	0.000
143	B	212	GLU	-1	-0.857	-0.900	20.494	-0.270	-0.270	0.000	0.000	0.000	0.000
144	B	213	PHE	0	0.030	0.001	17.403	0.016	0.016	0.000	0.000	0.000	0.000
145	B	214	GLN	0	0.046	0.014	19.639	-0.045	-0.045	0.000	0.000	0.000	0.000
146	B	215	TYR	0	-0.023	-0.010	13.784	0.012	0.012	0.000	0.000	0.000	0.000
147	B	216	LEU	0	0.032	0.026	18.645	-0.027	-0.027	0.000	0.000	0.000	0.000
148	B	217	THR	0	-0.073	-0.027	15.323	0.017	0.017	0.000	0.000	0.000	0.000
149	B	218	ILE	0	0.029	0.001	18.608	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	219	GLY	0	0.039	0.010	19.118	0.002	0.002	0.000	0.000	0.000	0.000
151	B	220	VAL	0	-0.014	0.008	19.728	0.008	0.008	0.000	0.000	0.000	0.000
152	B	221	LYS	1	0.934	0.970	11.960	0.302	0.302	0.000	0.000	0.000	0.000
153	B	222	PHE	0	0.035	0.010	16.662	0.020	0.020	0.000	0.000	0.000	0.000
154	B	223	PHE	0	0.007	-0.001	12.996	-0.021	-0.021	0.000	0.000	0.000	0.000
155	B	224	MET	0	0.027	0.018	15.469	0.019	0.019	0.000	0.000	0.000	0.000
156	B	225	LYS	1	0.959	0.963	15.866	-0.013	-0.013	0.000	0.000	0.000	0.000
157	B	226	HIS	0	0.014	0.011	14.076	0.006	0.006	0.000	0.000	0.000	0.000
158	B	227	GLY	0	0.035	0.033	10.872	0.026	0.026	0.000	0.000	0.000	0.000
159	B	228	LEU	0	-0.029	0.006	10.482	-0.050	-0.050	0.000	0.000	0.000	0.000
160	B	229	ILE	0	-0.041	-0.017	9.767	0.011	0.011	0.000	0.000	0.000	0.000
161	B	230	LEU	0	0.023	-0.007	12.891	-0.027	-0.027	0.000	0.000	0.000	0.000
162	B	231	GLU	-1	-0.933	-0.974	12.194	-0.456	-0.456	0.000	0.000	0.000	0.000
163	B	232	LEU	0	0.004	0.014	15.855	0.000	0.000	0.000	0.000	0.000	0.000
164	B	233	GLN	0	-0.029	-0.034	13.543	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	234	LYS	1	0.817	0.925	19.141	0.170	0.170	0.000	0.000	0.000	0.000
166	B	235	ILE	0	0.008	-0.003	17.266	-0.017	-0.017	0.000	0.000	0.000	0.000
167	B	236	TRP	0	-0.002	-0.011	20.926	0.021	0.021	0.000	0.000	0.000	0.000
168	B	237	GLN	0	0.009	0.013	22.310	-0.026	-0.026	0.000	0.000	0.000	0.000
169	B	238	ILE	0	-0.023	-0.014	23.124	0.016	0.016	0.000	0.000	0.000	0.000
170	B	239	GLU	-1	-0.910	-0.960	25.463	-0.181	-0.181	0.000	0.000	0.000	0.000
171	B	240	GLU	-1	-0.908	-0.963	28.520	-0.116	-0.116	0.000	0.000	0.000	0.000
172	B	241	ALA	0	-0.054	-0.017	31.922	0.007	0.007	0.000	0.000	0.000	0.000
173	B	242	GLY	0	0.009	0.005	31.359	0.007	0.007	0.000	0.000	0.000	0.000
174	B	243	ASN	0	-0.010	-0.015	26.749	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	244	SER	0	-0.004	0.012	26.722	0.011	0.011	0.000	0.000	0.000	0.000
176	B	245	GLN	0	0.002	-0.018	25.193	-0.017	-0.017	0.000	0.000	0.000	0.000
177	B	246	ILE	0	0.025	0.018	21.251	0.010	0.010	0.000	0.000	0.000	0.000
178	B	247	THR	0	-0.003	-0.003	21.064	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	248	SER	0	-0.061	-0.025	24.103	0.011	0.011	0.000	0.000	0.000	0.000
180	B	249	GLY	0	0.039	0.029	27.873	0.001	0.001	0.000	0.000	0.000	0.000
181	B	250	GLY	0	0.039	0.016	26.613	0.011	0.011	0.000	0.000	0.000	0.000
182	B	251	PHE	0	-0.048	-0.013	21.801	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	252	LEU	0	-0.007	0.003	16.085	0.009	0.009	0.000	0.000	0.000	0.000
184	B	253	LEU	0	-0.019	-0.018	18.218	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	254	LYS	1	0.878	0.950	8.545	0.724	0.724	0.000	0.000	0.000	0.000
186	B	255	ALA	0	0.021	0.025	13.470	0.014	0.014	0.000	0.000	0.000	0.000
187	B	256	TYR	0	-0.034	-0.039	6.998	-0.058	-0.058	0.000	0.000	0.000	0.000
188	B	257	ILE	0	0.061	0.034	7.375	0.049	0.049	0.000	0.000	0.000	0.000
189	B	258	ASN	0	0.008	0.002	3.304	-1.083	-0.326	0.051	-0.212	-0.594	0.001
190	B	259	VAL	0	0.001	-0.005	3.406	-0.213	0.321	0.010	-0.128	-0.415	0.000
191	B	260	SER	0	-0.018	-0.020	2.820	-1.792	0.107	0.415	-1.184	-1.129	-0.008
192	B	261	ARG	0	0.047	0.023	3.814	0.716	0.917	0.003	0.014	-0.218	0.000
193	B	262	GLY	0	-0.004	0.017	6.771	0.338	0.338	0.000	0.000	0.000	0.000
194	B	263	THR	0	0.003	-0.049	9.554	0.006	0.006	0.000	0.000	0.000	0.000
195	B	264	ASP	-1	-0.980	-0.956	9.790	0.632	0.632	0.000	0.000	0.000	0.000
196	B	265	ILE	0	0.076	0.021	10.933	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	266	ASP	-1	-0.873	-0.932	12.884	0.291	0.291	0.000	0.000	0.000	0.000
198	B	267	ARG	0	0.037	0.032	9.186	0.163	0.163	0.000	0.000	0.000	0.000
199	B	268	ILE	0	0.005	0.018	7.182	-0.064	-0.064	0.000	0.000	0.000	0.000
200	B	269	ASN	0	0.064	0.024	10.938	-0.093	-0.093	0.000	0.000	0.000	0.000
201	B	270	TYR	0	-0.084	-0.048	13.462	-0.056	-0.056	0.000	0.000	0.000	0.000
202	B	271	THR	0	-0.007	-0.038	8.582	-0.051	-0.051	0.000	0.000	0.000	0.000
203	B	272	GLU	-1	-0.922	-0.963	11.865	0.009	0.009	0.000	0.000	0.000	0.000
204	B	273	THR	0	-0.047	-0.021	13.604	-0.035	-0.035	0.000	0.000	0.000	0.000
205	B	274	VAL	0	0.005	0.010	13.658	-0.021	-0.021	0.000	0.000	0.000	0.000
206	B	275	LEU	0	-0.007	-0.004	10.478	-0.020	-0.020	0.000	0.000	0.000	0.000
207	B	276	MET	0	-0.006	0.002	14.913	-0.019	-0.019	0.000	0.000	0.000	0.000
208	B	277	ASN	0	-0.062	-0.039	18.123	0.007	0.007	0.000	0.000	0.000	0.000
209	B	278	LEU	0	0.078	0.056	16.416	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	279	LYS	1	0.908	0.957	18.686	0.077	0.077	0.000	0.000	0.000	0.000
211	B	280	LYS	1	0.816	0.909	20.244	0.028	0.028	0.000	0.000	0.000	0.000
212	B	281	GLU	-1	-0.962	-0.997	22.504	-0.032	-0.032	0.000	0.000	0.000	0.000
213	B	282	LEU	0	0.025	0.030	20.792	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	283	GLN	0	0.005	-0.001	24.330	0.001	0.001	0.000	0.000	0.000	0.000
215	B	284	GLY	0	-0.061	-0.023	26.062	0.006	0.006	0.000	0.000	0.000	0.000
216	B	285	TYR	0	-0.042	-0.020	26.961	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	286	ILE	0	0.002	-0.001	22.580	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	287	GLU	-1	-0.989	-0.992	23.467	-0.103	-0.103	0.000	0.000	0.000	0.000
219	B	288	LEU	0	0.007	0.004	17.592	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	289	SER	0	0.012	-0.011	19.029	0.013	0.013	0.000	0.000	0.000	0.000
221	B	290	VAL	0	-0.021	0.000	14.668	-0.034	-0.034	0.000	0.000	0.000	0.000
222	B	291	PRO	0	-0.010	0.014	14.140	0.022	0.022	0.000	0.000	0.000	0.000
223	B	292	ASP	-1	-0.821	-0.928	16.185	-0.195	-0.195	0.000	0.000	0.000	0.000
224	B	293	ARG	1	0.907	0.951	14.595	0.151	0.151	0.000	0.000	0.000	0.000
225	B	294	GLN	0	0.007	-0.016	15.057	-0.035	-0.035	0.000	0.000	0.000	0.000
226	B	295	SER	0	-0.040	-0.015	17.041	0.001	0.001	0.000	0.000	0.000	0.000
227	B	296	MET	0	-0.086	-0.035	10.245	0.003	0.003	0.000	0.000	0.000	0.000
228	B	297	ASP	-1	-0.779	-0.876	11.979	-0.448	-0.448	0.000	0.000	0.000	0.000
229	B	298	SER	0	-0.020	-0.001	12.674	0.006	0.006	0.000	0.000	0.000	0.000
230	B	299	ARG	1	0.847	0.898	14.663	0.273	0.273	0.000	0.000	0.000	0.000
231	B	300	VAL	0	-0.048	-0.031	16.692	0.020	0.020	0.000	0.000	0.000	0.000
232	B	301	ALA	0	-0.004	-0.017	20.077	0.016	0.016	0.000	0.000	0.000	0.000
233	B	302	HIS	0	-0.060	-0.034	23.153	0.014	0.014	0.000	0.000	0.000	0.000
234	B	303	GLY	0	0.097	0.056	26.597	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	304	ASN	0	-0.084	-0.029	27.191	0.008	0.008	0.000	0.000	0.000	0.000
236	B	305	ILE	0	0.015	0.011	28.961	-0.007	-0.007	0.000	0.000	0.000	0.000
237	B	306	LEU	0	0.026	0.013	25.543	0.004	0.004	0.000	0.000	0.000	0.000
238	B	307	ILE	0	-0.012	0.002	29.284	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:VAL)