FMO DATABASE

FMODB ID: 49LRN

Calculation Name: 2ZF8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZF8

Chain ID: A

ChEMBL ID:

UniProt ID: P74944

Base Structure: X-ray

Registration Date: 2023-06-22

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2953172.279668
FMO2-HF: Nuclear repulsion	2853900.542784
FMO2-HF: Total energy	-99271.736884
FMO2-MP2: Total energy	-99563.828997

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:VAL)

Summations of interaction energy for fragment #1(A:1: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.
-9.271	-6.036	9.884	-4.998	-8.12	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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	GLY	0	-0.011	0.007	2.993	-2.538	-0.139	0.361	-1.060	-1.700	-0.004
4	A	4	LYN	0	0.009	0.020	4.591	0.370	0.476	-0.001	-0.010	-0.094	0.000
5	A	5	ARG	1	0.961	0.979	7.361	-0.638	-0.638	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.144	-0.151	10.132	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.022	-0.013	12.852	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.025	-0.012	15.819	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.083	0.028	17.905	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.037	-0.014	18.300	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.011	0.027	20.592	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.014	0.018	20.980	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.071	-0.061	22.179	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.081	0.045	23.909	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.000	-0.004	22.790	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.834	-0.935	28.564	0.049	0.049	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.014	31.767	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.005	32.504	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.001	0.008	35.381	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.075	0.015	37.626	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.057	0.027	40.194	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.033	-0.004	42.358	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.020	-0.041	43.100	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.858	-0.940	36.514	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.052	0.009	36.368	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.002	-0.013	32.559	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.023	-0.019	28.977	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.004	-0.008	27.679	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.043	0.017	20.551	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.015	0.017	24.259	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.068	-0.017	17.740	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.020	-0.006	17.588	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.038	-0.037	16.815	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.010	-0.013	15.985	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.030	0.004	18.616	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.863	-0.900	22.154	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.054	-0.025	22.223	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.040	-0.020	24.118	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.001	0.004	24.344	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.030	0.017	29.454	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.027	-0.041	32.987	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.932	0.976	34.521	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.002	0.011	39.393	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.021	-0.023	41.263	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.848	0.939	43.315	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.891	0.946	38.224	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.081	0.039	36.988	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.078	-0.044	35.396	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.058	0.049	28.987	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.954	-0.966	29.597	0.078	0.078	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.042	-0.036	21.723	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.910	-0.970	25.641	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.050	-0.028	18.372	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.991	0.986	23.014	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.026	-0.013	20.327	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.986	0.999	21.384	0.088	0.088	0.000	0.000	0.000	0.000
57	A	57	ARG	0	0.053	0.135	15.573	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.033	-0.023	20.433	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.007	-0.004	14.959	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.012	-0.029	19.490	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.884	-0.915	19.695	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.029	-0.015	15.820	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.921	0.949	16.123	0.203	0.203	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.068	-0.054	13.466	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.033	0.040	12.986	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.034	-0.026	12.354	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.009	14.136	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.019	0.013	11.122	0.041	0.041	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.065	0.028	15.390	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.089	-0.084	10.056	0.043	0.043	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.013	-0.001	14.248	0.020	0.020	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.036	0.012	12.223	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.046	-0.012	14.200	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	74	TRP	0	-0.006	0.030	12.081	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	ARG	0	-0.014	-0.030	14.871	0.038	0.038	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.018	-0.014	12.657	0.060	0.060	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.066	0.048	12.250	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.978	-0.963	10.439	0.892	0.892	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.012	-0.045	6.506	0.591	0.591	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.029	-0.019	10.320	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.837	-0.917	12.023	0.468	0.468	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.954	0.978	15.179	-0.497	-0.497	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.009	0.032	10.469	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.004	0.001	14.757	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.008	-0.016	14.221	0.094	0.094	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.015	-0.012	17.149	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.906	0.951	18.093	-0.245	-0.245	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.021	0.019	13.598	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.013	-0.007	17.195	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.969	0.978	17.684	-0.118	-0.118	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.042	0.024	18.689	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.031	-0.012	18.211	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.795	-0.884	20.189	0.022	0.022	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.026	0.023	21.353	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.017	0.030	22.334	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.034	-0.029	22.380	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.086	0.054	25.435	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.057	-0.014	28.675	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.014	-0.012	27.166	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.008	0.000	23.006	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.023	0.027	24.771	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.048	0.006	26.537	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.004	0.016	24.668	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.015	-0.006	21.204	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.003	0.014	23.152	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.010	0.001	25.828	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.867	-0.936	20.238	0.388	0.388	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.012	0.001	21.476	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.900	-0.954	23.260	0.169	0.169	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.751	0.886	23.431	-0.282	-0.282	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.014	0.020	22.999	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.767	0.891	15.952	-0.525	-0.525	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.060	0.015	15.750	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.000	0.014	15.890	0.075	0.075	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.066	-0.043	11.398	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.044	0.006	14.283	0.070	0.070	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.035	-0.024	8.684	0.123	0.123	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.035	0.010	10.184	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.040	-0.038	7.205	-0.142	-0.142	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.966	-0.982	9.730	-0.217	-0.217	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.035	-0.051	6.180	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.038	0.000	9.863	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.006	0.017	11.451	0.132	0.132	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.936	0.992	7.816	1.283	1.283	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.823	-0.945	6.059	-1.543	-1.543	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.062	0.001	2.208	-3.815	-5.546	9.469	-2.824	-4.914	-0.023
127	A	127	ARG	1	0.930	0.946	3.101	-4.560	-2.099	0.055	-1.104	-1.412	0.003
128	A	128	ILE	0	-0.012	0.001	5.505	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.888	-0.968	7.280	1.600	1.600	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.023	0.006	10.637	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.029	-0.010	13.501	0.067	0.067	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.014	15.399	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.025	0.009	18.901	0.037	0.037	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.020	-0.002	19.917	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.081	0.006	22.484	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.012	0.008	24.500	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.013	-0.001	25.461	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.051	0.029	27.495	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.013	-0.005	29.999	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.908	0.944	30.716	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.027	0.035	29.950	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.003	-0.014	31.922	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.023	0.016	35.009	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.002	-0.037	32.108	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.004	-0.019	34.585	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.950	-0.951	36.508	0.060	0.060	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.008	-0.019	34.638	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.083	-0.034	39.155	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.060	-0.019	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.014	0.008	39.124	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.037	-0.019	43.317	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.923	0.959	44.934	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.054	-0.050	46.501	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.052	0.037	44.147	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.067	0.054	46.135	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.913	-0.980	47.431	0.041	0.041	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.926	-1.012	50.039	0.027	0.027	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.011	0.038	50.816	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.023	0.010	53.042	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.050	-0.009	54.791	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.035	-0.009	59.077	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.044	-0.006	62.789	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.023	-0.014	64.768	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.055	0.083	67.615	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.050	-0.034	70.540	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.834	-0.918	73.107	0.015	0.015	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.906	0.964	70.485	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.084	0.019	76.011	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.011	-0.119	74.685	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.840	-0.923	73.316	0.014	0.014	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.025	0.020	72.685	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.027	0.022	66.292	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.043	-0.096	66.609	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.974	0.976	65.133	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.043	-0.004	62.478	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.041	0.021	62.178	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	1.003	1.015	62.850	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.876	0.933	55.127	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.849	0.911	57.982	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.089	0.072	57.867	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.095	0.051	57.141	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.017	0.024	53.611	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.066	0.029	53.647	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.023	-0.014	54.577	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.952	-0.984	51.972	0.030	0.030	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.056	-0.015	45.633	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.042	0.004	50.373	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.968	1.005	51.307	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	190	HIS	1	0.809	0.898	46.851	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.037	0.028	46.831	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.012	-0.036	48.205	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.781	-0.843	46.118	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.085	-0.100	49.140	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.947	-0.987	51.386	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.027	-0.024	55.183	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.057	0.015	58.110	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.057	-0.035	60.410	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.049	0.029	62.113	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.005	0.009	64.792	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.055	-0.008	66.604	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.002	-0.012	68.537	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	SER	0	0.027	0.015	75.027	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.023	-0.012	74.412	0.001	0.001	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.002	-0.024	76.249	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	GLN	0	0.025	0.050	75.271	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.057	0.022	76.754	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.085	-0.009	74.691	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	SER	0	-0.011	-0.033	72.654	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.815	-0.915	72.396	0.008	0.008	0.000	0.000	0.000	0.000
210	A	218	ARG	1	0.999	1.012	73.056	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.698	0.961	70.599	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.030	-0.011	68.739	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.837	-0.943	68.365	0.010	0.010	0.000	0.000	0.000	0.000
214	A	222	SER	0	-0.018	0.007	69.183	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.029	-0.028	64.585	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	ARG	1	1.009	1.011	64.915	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.883	-0.926	65.728	0.012	0.012	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.055	-0.044	61.785	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	PHE	0	-0.039	-0.041	58.187	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	GLN	0	0.058	0.036	61.439	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	SER	0	-0.152	-0.060	63.783	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.072	-0.046	58.871	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	GLY	0	-0.022	-0.017	57.593	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.075	-0.018	56.292	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	PRO	0	0.016	-0.024	58.099	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.957	-0.994	60.800	0.006	0.006	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.791	-0.852	58.202	0.007	0.007	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.811	0.941	52.758	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.024	-0.009	58.444	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	GLN	0	0.015	0.020	57.887	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.028	-0.018	62.759	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	GLN	0	0.007	0.007	61.174	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	GLY	0	0.024	0.019	65.469	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.015	-0.025	62.082	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	GLY	0	0.008	0.018	68.741	0.001	0.001	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.922	0.955	64.419	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	263	VAL	0	0.030	0.029	66.375	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	264	VAL	0	-0.062	-0.060	62.356	0.001	0.001	0.000	0.000	0.000	0.000
239	A	265	ILE	0	0.046	0.048	58.519	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	266	SER	0	-0.023	-0.079	57.906	0.001	0.001	0.000	0.000	0.000	0.000
241	A	267	LEU	0	-0.005	0.067	54.152	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	268	GLY	0	0.054	0.025	53.036	0.001	0.001	0.000	0.000	0.000	0.000
243	A	269	ARG	1	0.860	0.917	45.729	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	270	THR	0	0.083	0.065	49.804	0.001	0.001	0.000	0.000	0.000	0.000
245	A	271	GLN	0	-0.075	0.012	46.843	0.000	0.000	0.000	0.000	0.000	0.000

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