FMO DATABASE

FMODB ID: YZV22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2949660.617038
FMO2-HF: Nuclear repulsion	2850380.535394
FMO2-HF: Total energy	-99280.081644
FMO2-MP2: Total energy	-99570.997215

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.
-8.154	-1.983	2.166	-3.195	-5.14	-0.018

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 : 0.009 / q_NPA : -0.001

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	-0.015	-0.011	2.802	-3.106	-0.485	0.452	-1.527	-1.545	-0.007
4	A	4	LYN	0	0.005	0.034	5.088	0.242	0.323	-0.001	-0.004	-0.076	0.000
5	A	5	ARG	1	0.904	0.936	7.942	-0.955	-0.955	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.039	-0.034	10.488	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.027	0.007	12.874	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.020	0.010	15.716	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.038	0.014	17.918	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.042	0.015	17.811	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.005	0.010	20.599	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.004	-0.011	21.830	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.040	-0.016	21.294	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.020	-0.008	23.743	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.001	-0.016	22.954	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.787	-0.897	28.373	0.063	0.063	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.000	31.729	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.010	32.151	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.013	0.013	34.980	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.030	0.011	37.154	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	-0.002	39.760	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.040	0.027	42.096	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.060	-0.032	43.073	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.795	-0.876	35.824	0.051	0.051	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.048	0.017	36.527	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.027	-0.047	32.411	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.001	0.004	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.017	-0.010	27.719	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.090	0.028	20.089	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.020	0.028	23.915	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.015	-0.011	17.647	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.001	0.010	17.992	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.036	-0.030	17.032	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.023	-0.017	16.644	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.034	0.018	19.199	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.884	-0.926	22.507	0.059	0.059	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.053	-0.027	21.882	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.004	0.000	23.982	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.002	-0.001	23.923	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.012	-0.022	29.142	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.031	-0.021	32.722	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.818	0.864	33.658	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.020	0.028	39.060	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.003	-0.017	41.151	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.846	0.929	43.130	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.884	0.950	37.580	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.082	0.037	36.166	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.086	-0.049	35.208	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.035	0.031	29.016	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.829	-0.867	29.417	0.074	0.074	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.026	0.000	21.591	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.809	-0.890	25.594	0.040	0.040	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.022	-0.004	18.476	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.863	0.914	23.077	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.026	-0.009	20.200	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.920	0.955	21.769	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	ARG	0	0.008	0.021	15.714	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.005	0.011	20.989	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.008	0.008	14.915	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.004	-0.018	20.003	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.852	-0.905	20.225	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.030	-0.004	16.456	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.861	0.907	16.112	0.194	0.194	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.070	-0.053	14.112	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.032	0.048	13.248	0.042	0.042	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.038	-0.029	11.758	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.012	13.698	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.004	0.016	9.874	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.015	-0.037	14.391	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.017	-0.013	9.143	0.027	0.027	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.008	0.000	13.733	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.020	0.012	11.532	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.048	-0.013	13.439	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	TRP	0	-0.021	0.016	11.334	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	ARG	0	-0.008	-0.015	14.527	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.035	-0.032	12.311	0.048	0.048	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.071	0.050	11.880	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.888	-0.937	9.711	0.879	0.879	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.012	-0.020	5.831	0.836	0.836	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.025	-0.010	9.737	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.822	-0.924	11.266	0.411	0.411	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.858	0.933	14.888	-0.486	-0.486	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.030	0.005	10.197	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.028	0.016	14.270	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.041	-0.032	13.290	0.052	0.052	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.025	-0.006	16.396	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.858	0.923	17.668	-0.216	-0.216	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.028	-0.008	14.061	0.047	0.047	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.004	-0.002	16.987	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.973	0.978	17.743	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.007	-0.005	19.138	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.056	-0.023	18.152	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.815	-0.893	20.611	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.044	0.029	21.651	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.086	-0.051	22.620	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.020	-0.022	22.068	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.061	0.028	25.327	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.033	-0.015	27.962	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.001	-0.015	27.520	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.019	0.012	22.854	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.045	0.033	24.270	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.042	0.009	26.179	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.001	0.013	24.160	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.012	-0.002	20.817	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.011	-0.001	22.800	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.009	-0.016	25.934	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.827	-0.896	20.036	0.360	0.360	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.039	-0.012	21.194	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.811	-0.870	23.298	0.165	0.165	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.762	0.892	23.478	-0.253	-0.253	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.037	0.022	22.968	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.815	0.918	17.032	-0.459	-0.459	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.035	0.001	15.669	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.009	-0.003	15.641	0.083	0.083	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.031	-0.033	11.236	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.033	0.015	13.874	0.057	0.057	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.015	-0.015	8.794	0.154	0.154	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.004	10.404	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.020	-0.043	7.415	-0.144	-0.144	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.856	-0.910	10.043	-0.173	-0.173	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.002	-0.020	7.308	0.030	0.030	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.041	-0.026	9.681	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.027	-0.018	11.660	0.115	0.115	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.919	0.968	9.009	1.017	1.017	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.858	-0.928	6.264	-1.070	-1.070	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.029	0.019	2.552	-3.870	-1.645	1.699	-1.191	-2.733	-0.012
127	A	127	ARG	1	0.864	0.902	3.491	-2.981	-1.737	0.016	-0.473	-0.786	0.001
128	A	128	ILE	0	0.040	0.026	5.668	-0.218	-0.218	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.785	-0.874	7.708	1.672	1.672	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.014	0.016	10.788	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.024	-0.010	13.484	0.054	0.054	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.013	-0.003	15.546	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.011	0.003	18.384	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.004	-0.019	19.832	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.054	-0.012	21.592	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.028	0.012	24.151	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.013	0.003	25.194	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.045	0.008	27.232	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.007	-0.008	29.805	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.843	0.908	30.460	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.007	-0.017	29.534	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.004	0.008	31.627	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.026	0.018	34.944	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.016	-0.010	31.564	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.032	-0.027	34.062	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.900	-0.942	36.361	0.060	0.060	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.021	-0.032	34.619	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.093	-0.050	39.073	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.094	-0.027	41.923	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.023	0.009	39.287	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.016	-0.007	43.362	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.874	0.927	43.913	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.097	-0.081	46.307	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.013	-0.007	44.008	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.042	0.035	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.826	-0.912	46.975	0.037	0.037	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.897	-0.975	50.069	0.029	0.029	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.019	0.017	50.316	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.019	-0.001	53.031	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.032	-0.005	54.596	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.002	0.003	59.215	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.027	0.002	62.532	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.036	0.020	64.513	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.034	0.044	67.245	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	TYR	0	0.046	0.021	70.381	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.883	-0.956	72.867	0.014	0.014	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.804	0.905	71.580	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.053	0.020	76.210	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.011	0.020	74.467	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.788	-0.892	73.011	0.014	0.014	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.012	0.002	72.009	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.016	0.019	65.686	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.015	-0.023	66.794	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.968	0.980	64.476	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.012	-0.004	62.472	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.025	-0.015	61.675	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.974	0.986	62.332	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.894	0.947	54.410	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.883	0.949	57.739	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.042	0.028	57.684	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.037	-0.014	56.421	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.002	0.022	52.611	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.096	0.062	53.256	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.036	0.019	53.971	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.886	-0.947	52.103	0.031	0.031	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.011	0.005	45.132	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.039	0.011	49.997	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.895	0.955	51.990	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	190	HIS	1	0.817	0.889	46.901	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.032	0.013	46.350	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.004	-0.013	48.026	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.871	-0.899	46.879	0.014	0.014	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.034	-0.018	49.132	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.847	-0.885	51.186	0.014	0.014	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.010	-0.014	55.032	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.004	0.020	57.805	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.029	-0.015	60.123	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.007	0.005	62.213	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.001	-0.008	64.952	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.032	-0.004	66.268	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.033	0.012	68.481	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	SER	0	0.021	0.010	75.023	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.039	-0.030	74.454	0.001	0.001	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.018	-0.002	76.452	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	GLN	0	-0.007	0.011	75.370	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.072	0.039	76.584	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.091	-0.033	74.838	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	SER	0	-0.025	-0.048	72.343	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.805	-0.890	72.096	0.010	0.010	0.000	0.000	0.000	0.000
210	A	218	ARG	1	0.890	0.937	72.725	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.858	0.934	70.080	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	220	ALA	0	0.001	0.001	68.343	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.805	-0.899	68.000	0.012	0.012	0.000	0.000	0.000	0.000
214	A	222	SER	0	-0.037	-0.009	69.134	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.023	-0.028	64.368	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.872	0.936	64.531	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.811	-0.905	65.029	0.015	0.015	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.076	-0.028	61.611	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	PHE	0	-0.015	-0.028	58.511	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	GLN	0	0.043	0.021	61.020	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	SER	0	-0.089	-0.046	63.149	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.036	-0.025	58.726	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	GLY	0	-0.021	-0.009	58.149	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.062	-0.011	56.493	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	PRO	0	0.001	0.000	58.276	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.889	-0.962	61.140	0.011	0.011	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.847	-0.915	57.667	0.013	0.013	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.799	0.895	52.964	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.048	-0.025	58.623	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	GLN	0	0.002	0.009	58.168	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.021	-0.023	62.906	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	GLN	0	0.035	0.030	61.050	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	GLY	0	0.008	-0.007	65.883	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.025	-0.021	62.379	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.001	0.005	68.913	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.924	0.953	64.759	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	263	VAL	0	0.027	0.020	66.053	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	264	VAL	0	-0.058	-0.046	61.338	0.001	0.001	0.000	0.000	0.000	0.000
239	A	265	ILE	0	0.047	0.039	58.211	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	266	SER	0	-0.025	-0.035	57.690	0.001	0.001	0.000	0.000	0.000	0.000
241	A	267	LEU	0	0.018	0.031	53.761	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	268	GLY	0	0.065	0.030	53.605	0.000	0.000	0.000	0.000	0.000	0.000
243	A	269	ARG	1	0.908	0.929	44.921	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	270	THR	0	-0.003	0.007	49.648	0.001	0.001	0.000	0.000	0.000	0.000
245	A	271	GLN	0	-0.055	-0.033	47.478	-0.003	-0.003	0.000	0.000	0.000	0.000

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