FMO DATABASE

FMODB ID: N9Y8Q

Calculation Name: 2VX2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q96DC8

Base Structure: X-ray

Registration Date: 2023-09-20

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	255
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3085241.709825
FMO2-HF: Nuclear repulsion	2987694.583049
FMO2-HF: Total energy	-97547.126776
FMO2-MP2: Total energy	-97828.899606

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:45:PRO)

Summations of interaction energy for fragment #1(A:45:PRO)

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.
0.488	2.112	-0.017	-0.787	-0.819	0.001

Interaction energy analysis for fragmet #1(A:45:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	A	47	PRO	0	-0.035	-0.001	3.887	-0.203	1.421	-0.017	-0.787	-0.819	0.001
4	A	48	THR	0	0.002	-0.021	6.963	0.162	0.162	0.000	0.000	0.000	0.000
5	A	49	SER	0	-0.021	-0.006	6.947	0.062	0.062	0.000	0.000	0.000	0.000
6	A	50	ALA	0	0.025	0.005	8.879	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	51	ARG	1	0.916	0.965	11.737	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	52	GLN	0	0.053	0.018	14.601	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	53	LEU	0	0.017	0.022	18.201	0.025	0.025	0.000	0.000	0.000	0.000
10	A	54	ASP	-1	-0.870	-0.938	21.331	0.127	0.127	0.000	0.000	0.000	0.000
11	A	55	GLY	0	0.009	0.006	23.632	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	56	ILE	0	-0.015	-0.012	21.407	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	57	ARG	1	0.800	0.875	16.011	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	58	ASN	0	-0.060	-0.025	16.524	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	59	ILE	0	0.034	0.008	12.789	0.042	0.042	0.000	0.000	0.000	0.000
16	A	60	VAL	0	-0.019	0.005	11.873	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	61	LEU	0	0.011	0.002	11.210	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	62	SER	0	0.044	0.002	8.427	0.061	0.061	0.000	0.000	0.000	0.000
19	A	63	ASN	0	-0.044	-0.037	6.977	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	64	PRO	0	0.089	0.060	10.172	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	65	LYS	1	0.930	0.954	9.776	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	66	LYS	1	0.907	0.957	9.609	0.489	0.489	0.000	0.000	0.000	0.000
23	A	67	ARG	1	0.978	0.988	13.734	0.087	0.087	0.000	0.000	0.000	0.000
24	A	68	ASN	0	0.030	0.004	12.921	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	69	THR	0	0.005	0.024	12.967	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	70	LEU	0	0.017	0.013	13.426	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	71	SER	0	0.010	-0.005	11.587	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	72	LEU	0	0.052	0.026	13.472	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	73	ALA	0	0.009	0.004	8.094	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	74	MET	0	-0.025	0.002	10.022	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	75	LEU	0	-0.021	-0.003	11.100	0.052	0.052	0.000	0.000	0.000	0.000
32	A	76	LYS	1	0.858	0.895	11.852	0.620	0.620	0.000	0.000	0.000	0.000
33	A	77	SER	0	-0.035	-0.027	8.077	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	78	LEU	0	0.069	0.030	10.017	0.136	0.136	0.000	0.000	0.000	0.000
35	A	79	GLN	0	0.021	0.002	13.052	0.108	0.108	0.000	0.000	0.000	0.000
36	A	80	SER	0	-0.001	0.006	10.844	0.038	0.038	0.000	0.000	0.000	0.000
37	A	81	ASP	-1	-0.817	-0.870	10.711	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	82	ILE	0	-0.029	-0.006	13.485	0.055	0.055	0.000	0.000	0.000	0.000
39	A	83	LEU	0	0.004	0.000	16.401	0.025	0.025	0.000	0.000	0.000	0.000
40	A	84	HIS	0	-0.002	0.011	14.226	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	85	ASP	-1	-0.853	-0.928	16.381	0.139	0.139	0.000	0.000	0.000	0.000
42	A	86	ALA	0	0.000	0.015	19.560	0.006	0.006	0.000	0.000	0.000	0.000
43	A	87	ASP	-1	-0.876	-0.938	21.585	0.000	0.000	0.000	0.000	0.000	0.000
44	A	88	SER	0	-0.014	0.009	22.545	0.001	0.001	0.000	0.000	0.000	0.000
45	A	89	ASN	0	0.041	-0.012	24.421	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	90	ASP	-1	-0.883	-0.916	23.810	0.113	0.113	0.000	0.000	0.000	0.000
47	A	91	LEU	0	-0.092	-0.025	20.716	0.004	0.004	0.000	0.000	0.000	0.000
48	A	92	LYS	1	0.818	0.892	23.846	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	93	VAL	0	-0.003	0.003	24.119	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	94	ILE	0	0.005	0.009	18.661	0.017	0.017	0.000	0.000	0.000	0.000
51	A	95	ILE	0	-0.015	0.002	19.828	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	96	ILE	0	0.003	-0.002	16.948	0.011	0.011	0.000	0.000	0.000	0.000
53	A	97	SER	0	0.004	-0.005	16.613	0.007	0.007	0.000	0.000	0.000	0.000
54	A	98	ALA	0	-0.019	-0.012	15.122	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	99	GLU	-1	-0.848	-0.895	10.976	0.238	0.238	0.000	0.000	0.000	0.000
56	A	100	GLY	0	0.022	0.005	14.869	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	101	PRO	0	0.005	0.002	17.293	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	102	VAL	0	-0.037	-0.021	18.439	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	103	PHE	0	-0.008	0.018	17.770	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	104	SER	0	0.022	-0.027	16.807	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	105	SER	0	0.008	0.008	18.038	0.012	0.012	0.000	0.000	0.000	0.000
62	A	106	GLY	0	0.017	0.041	19.121	0.009	0.009	0.000	0.000	0.000	0.000
63	A	107	HIS	0	-0.034	-0.049	17.803	0.000	0.000	0.000	0.000	0.000	0.000
64	A	108	ASP	-1	-0.817	-0.886	14.999	-0.308	-0.308	0.000	0.000	0.000	0.000
65	A	109	LEU	0	0.047	0.021	17.410	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	110	LYS	1	0.856	0.920	15.645	0.296	0.296	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.085	-0.062	19.876	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	113	THR	0	-0.006	-0.019	21.613	0.012	0.012	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.934	-0.962	23.647	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	115	GLU	-1	-0.814	-0.885	22.718	-0.207	-0.207	0.000	0.000	0.000	0.000
71	A	116	GLN	0	-0.093	-0.034	18.995	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	117	GLY	0	0.028	0.020	21.953	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	118	ARG	1	0.969	0.959	23.851	0.124	0.124	0.000	0.000	0.000	0.000
74	A	119	ASP	-1	-0.889	-0.937	23.981	-0.190	-0.190	0.000	0.000	0.000	0.000
75	A	120	TYR	0	0.035	0.020	15.177	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	121	HIS	0	-0.027	-0.029	20.366	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	122	ALA	0	-0.019	-0.002	22.600	0.001	0.001	0.000	0.000	0.000	0.000
78	A	123	GLU	-1	-0.770	-0.869	17.164	-0.420	-0.420	0.000	0.000	0.000	0.000
79	A	124	VAL	0	0.014	0.017	17.145	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	125	PHE	0	0.029	0.009	19.328	0.005	0.005	0.000	0.000	0.000	0.000
81	A	126	GLN	0	0.010	0.012	22.625	0.012	0.012	0.000	0.000	0.000	0.000
82	A	127	THR	0	-0.062	-0.047	16.322	0.009	0.009	0.000	0.000	0.000	0.000
83	A	128	CYS	0	-0.042	-0.015	19.752	0.010	0.010	0.000	0.000	0.000	0.000
84	A	129	SER	0	-0.002	-0.015	20.594	0.022	0.022	0.000	0.000	0.000	0.000
85	A	130	LYS	1	0.919	0.964	19.346	0.248	0.248	0.000	0.000	0.000	0.000
86	A	131	VAL	0	0.009	0.010	17.274	0.014	0.014	0.000	0.000	0.000	0.000
87	A	132	MET	0	0.010	0.013	20.360	0.024	0.024	0.000	0.000	0.000	0.000
88	A	133	MET	0	-0.027	-0.010	23.600	0.019	0.019	0.000	0.000	0.000	0.000
89	A	134	HIS	0	-0.032	-0.017	19.386	0.027	0.027	0.000	0.000	0.000	0.000
90	A	135	ILE	0	0.009	0.007	20.114	0.015	0.015	0.000	0.000	0.000	0.000
91	A	136	ARG	1	0.925	0.974	23.534	0.066	0.066	0.000	0.000	0.000	0.000
92	A	137	ASN	0	-0.028	-0.032	26.108	0.013	0.013	0.000	0.000	0.000	0.000
93	A	138	HIS	0	-0.025	0.003	20.509	0.008	0.008	0.000	0.000	0.000	0.000
94	A	139	PRO	0	0.006	0.015	24.413	0.004	0.004	0.000	0.000	0.000	0.000
95	A	140	VAL	0	0.025	0.027	23.845	0.009	0.009	0.000	0.000	0.000	0.000
96	A	141	PRO	0	-0.006	-0.006	25.952	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.006	-0.013	21.470	0.009	0.009	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.020	-0.011	23.134	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	144	ALA	0	0.030	0.018	22.081	0.004	0.004	0.000	0.000	0.000	0.000
100	A	145	MET	0	-0.027	-0.010	21.004	0.009	0.009	0.000	0.000	0.000	0.000
101	A	146	VAL	0	-0.019	-0.022	21.035	0.000	0.000	0.000	0.000	0.000	0.000
102	A	147	ASN	0	0.004	-0.018	21.687	0.001	0.001	0.000	0.000	0.000	0.000
103	A	148	GLY	0	0.027	0.013	22.871	0.005	0.005	0.000	0.000	0.000	0.000
104	A	149	LEU	0	-0.004	0.019	23.107	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	150	ALA	0	-0.004	-0.008	22.076	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	151	THR	0	-0.021	-0.025	22.541	0.007	0.007	0.000	0.000	0.000	0.000
107	A	152	ALA	0	0.087	0.034	22.821	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	153	ALA	0	-0.025	-0.017	20.725	0.006	0.006	0.000	0.000	0.000	0.000
109	A	154	GLY	0	-0.012	-0.009	20.486	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	155	CYS	0	0.016	0.000	21.250	0.017	0.017	0.000	0.000	0.000	0.000
111	A	156	GLN	0	0.003	0.002	23.712	0.000	0.000	0.000	0.000	0.000	0.000
112	A	157	LEU	0	-0.008	0.007	17.916	0.005	0.005	0.000	0.000	0.000	0.000
113	A	158	VAL	0	-0.001	-0.001	22.400	0.011	0.011	0.000	0.000	0.000	0.000
114	A	159	ALA	0	-0.011	-0.004	24.516	0.008	0.008	0.000	0.000	0.000	0.000
115	A	160	SER	0	-0.038	-0.032	24.381	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	161	CYS	0	-0.088	-0.025	23.069	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	162	ASP	-1	-0.725	-0.827	25.638	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	163	ILE	0	-0.034	-0.013	27.331	0.005	0.005	0.000	0.000	0.000	0.000
119	A	164	ALA	0	0.030	0.021	26.513	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	165	VAL	0	-0.009	-0.009	26.294	0.002	0.002	0.000	0.000	0.000	0.000
121	A	166	ALA	0	0.017	0.008	25.822	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	167	SER	0	0.008	-0.008	26.008	0.000	0.000	0.000	0.000	0.000	0.000
123	A	168	ASP	-1	-0.865	-0.949	28.322	0.014	0.014	0.000	0.000	0.000	0.000
124	A	169	LYS	1	0.828	0.913	24.459	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	170	SER	0	-0.058	-0.020	26.363	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	171	SER	0	-0.027	-0.017	26.884	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	172	PHE	0	0.014	-0.004	26.012	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	173	ALA	0	0.041	0.031	27.365	0.003	0.003	0.000	0.000	0.000	0.000
129	A	174	THR	0	-0.013	-0.035	27.432	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	175	PRO	0	0.049	0.022	26.474	0.001	0.001	0.000	0.000	0.000	0.000
131	A	176	GLY	0	0.079	-0.003	27.629	0.000	0.000	0.000	0.000	0.000	0.000
132	A	177	VAL	0	-0.010	-0.012	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	178	ASN	0	-0.051	-0.019	30.078	0.003	0.003	0.000	0.000	0.000	0.000
134	A	179	VAL	0	-0.067	-0.032	25.959	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	180	GLY	0	0.005	0.013	28.992	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	181	LEU	0	-0.047	-0.021	24.762	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	182	PHE	0	0.032	0.016	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	183	CYM	-1	-0.776	-0.818	27.806	-0.113	-0.113	0.000	0.000	0.000	0.000
139	A	184	SER	0	-0.040	-0.037	28.919	0.008	0.008	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.012	-0.013	25.089	0.009	0.009	0.000	0.000	0.000	0.000
141	A	186	PRO	0	-0.007	-0.011	25.381	0.006	0.006	0.000	0.000	0.000	0.000
142	A	187	GLY	0	0.065	0.045	27.752	0.009	0.009	0.000	0.000	0.000	0.000
143	A	188	VAL	0	-0.075	-0.030	29.681	0.008	0.008	0.000	0.000	0.000	0.000
144	A	189	ALA	0	0.027	0.023	28.215	0.006	0.006	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.061	0.026	30.306	0.007	0.007	0.000	0.000	0.000	0.000
146	A	191	ALA	0	-0.026	-0.024	32.222	0.006	0.006	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.779	0.875	33.131	0.063	0.063	0.000	0.000	0.000	0.000
148	A	193	ALA	0	0.021	0.024	32.028	0.003	0.003	0.000	0.000	0.000	0.000
149	A	194	VAL	0	0.012	0.025	34.117	0.004	0.004	0.000	0.000	0.000	0.000
150	A	195	PRO	0	0.013	0.005	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	196	ARG	1	0.985	0.970	39.509	0.037	0.037	0.000	0.000	0.000	0.000
152	A	197	LYS	1	0.938	0.972	40.119	0.028	0.028	0.000	0.000	0.000	0.000
153	A	198	VAL	0	0.108	0.067	36.412	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	199	ALA	0	0.018	0.008	35.468	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.037	-0.026	35.701	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	201	GLU	-1	-0.919	-0.943	37.888	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	202	MET	0	0.011	0.025	31.430	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	LEU	0	-0.058	-0.025	31.723	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	204	PHE	0	-0.037	-0.032	34.240	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	205	THR	0	-0.022	-0.018	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	206	GLY	0	-0.053	-0.022	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	207	GLU	-1	-0.880	-0.948	31.316	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	208	PRO	0	-0.104	-0.061	29.945	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	209	ILE	0	0.023	0.022	31.787	0.003	0.003	0.000	0.000	0.000	0.000
165	A	210	SER	0	-0.001	-0.056	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	211	ALA	0	0.032	0.005	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	212	GLN	0	-0.011	-0.018	31.936	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	213	GLU	-1	-0.799	-0.860	35.580	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	214	ALA	0	-0.012	-0.013	31.663	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	215	LEU	0	-0.054	-0.026	33.775	0.000	0.000	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.057	-0.019	35.033	0.000	0.000	0.000	0.000	0.000	0.000
172	A	217	HIS	0	0.001	-0.012	36.730	0.000	0.000	0.000	0.000	0.000	0.000
173	A	218	GLY	0	0.016	0.012	35.774	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.049	-0.010	29.054	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	220	LEU	0	-0.029	-0.017	28.059	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	221	SER	0	0.028	0.021	30.763	0.001	0.001	0.000	0.000	0.000	0.000
177	A	222	LYS	1	0.841	0.906	31.084	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	223	VAL	0	0.029	0.021	30.787	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	224	VAL	0	-0.023	0.012	30.012	0.001	0.001	0.000	0.000	0.000	0.000
180	A	225	PRO	0	0.095	0.048	30.930	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	226	GLU	-1	-0.766	-0.864	24.747	0.050	0.050	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.048	-0.024	27.172	0.007	0.007	0.000	0.000	0.000	0.000
183	A	228	GLU	-1	-0.884	-0.951	29.348	0.045	0.045	0.000	0.000	0.000	0.000
184	A	229	LEU	0	-0.017	0.002	23.844	0.003	0.003	0.000	0.000	0.000	0.000
185	A	230	GLN	0	-0.011	-0.011	21.289	0.010	0.010	0.000	0.000	0.000	0.000
186	A	231	GLU	-1	-0.753	-0.836	25.001	0.087	0.087	0.000	0.000	0.000	0.000
187	A	232	GLU	-1	-0.743	-0.849	28.069	0.032	0.032	0.000	0.000	0.000	0.000
188	A	233	THR	0	-0.018	-0.034	23.435	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	234	MET	0	0.017	0.006	23.572	0.000	0.000	0.000	0.000	0.000	0.000
190	A	235	ARG	1	0.803	0.883	26.503	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	236	ILE	0	-0.019	-0.005	28.713	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	237	ALA	0	0.025	0.012	25.060	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	238	ARG	1	0.855	0.878	27.116	-0.088	-0.088	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.843	0.936	29.080	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	240	ILE	0	0.013	0.004	28.476	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.039	0.014	27.264	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	242	SER	0	-0.088	-0.034	29.233	0.000	0.000	0.000	0.000	0.000	0.000
198	A	243	LEU	0	-0.038	-0.019	32.347	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	244	SER	0	-0.003	-0.034	32.593	0.002	0.002	0.000	0.000	0.000	0.000
200	A	245	ARG	1	0.905	0.930	24.804	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	246	PRO	0	-0.001	0.004	31.572	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	247	VAL	0	0.013	0.012	33.974	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	248	VAL	0	-0.007	-0.009	30.805	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	249	SER	0	-0.061	-0.032	29.816	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	250	LEU	0	0.009	0.013	32.064	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	251	GLY	0	0.018	0.022	35.534	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	252	LYS	1	0.760	0.872	26.387	0.018	0.018	0.000	0.000	0.000	0.000
208	A	253	ALA	0	0.005	-0.003	32.665	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	254	THR	0	-0.038	-0.042	33.763	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	255	PHE	0	0.028	0.015	34.426	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	256	TYR	0	-0.057	-0.064	29.682	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	257	LYS	1	0.920	0.975	35.100	0.016	0.016	0.000	0.000	0.000	0.000
213	A	258	GLN	0	0.024	0.001	37.590	0.001	0.001	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.065	-0.020	35.615	0.000	0.000	0.000	0.000	0.000	0.000
215	A	260	PRO	0	-0.057	-0.029	37.957	0.000	0.000	0.000	0.000	0.000	0.000
216	A	261	GLN	0	-0.054	-0.011	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	262	ASP	-1	-0.782	-0.857	43.729	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	263	LEU	0	0.027	-0.004	46.945	0.001	0.001	0.000	0.000	0.000	0.000
219	A	264	GLY	0	0.021	0.019	48.595	0.002	0.002	0.000	0.000	0.000	0.000
220	A	265	THR	0	-0.013	-0.042	44.930	0.002	0.002	0.000	0.000	0.000	0.000
221	A	266	ALA	0	-0.020	-0.008	44.394	0.001	0.001	0.000	0.000	0.000	0.000
222	A	267	TYR	0	0.026	0.021	45.242	0.001	0.001	0.000	0.000	0.000	0.000
223	A	268	TYR	0	0.007	0.029	46.707	0.001	0.001	0.000	0.000	0.000	0.000
224	A	269	LEU	0	-0.026	-0.017	41.863	0.001	0.001	0.000	0.000	0.000	0.000
225	A	270	THR	0	-0.019	-0.033	42.019	0.002	0.002	0.000	0.000	0.000	0.000
226	A	271	SER	0	-0.047	-0.039	44.015	0.002	0.002	0.000	0.000	0.000	0.000
227	A	272	GLN	0	-0.048	-0.034	44.458	0.001	0.001	0.000	0.000	0.000	0.000
228	A	273	ALA	0	0.049	0.028	40.728	0.002	0.002	0.000	0.000	0.000	0.000
229	A	274	MET	0	-0.033	-0.025	42.394	0.003	0.003	0.000	0.000	0.000	0.000
230	A	275	VAL	0	-0.008	0.002	44.721	0.002	0.002	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.837	-0.915	41.555	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	277	ASN	0	-0.017	-0.030	40.345	0.004	0.004	0.000	0.000	0.000	0.000
233	A	278	LEU	0	-0.052	-0.022	42.059	0.003	0.003	0.000	0.000	0.000	0.000
234	A	279	ALA	0	0.027	0.033	43.892	0.002	0.002	0.000	0.000	0.000	0.000
235	A	280	LEU	0	-0.030	0.003	38.008	0.002	0.002	0.000	0.000	0.000	0.000
236	A	281	ARG	1	0.869	0.918	39.699	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	282	ASP	-1	-0.703	-0.809	36.789	0.039	0.039	0.000	0.000	0.000	0.000
238	A	283	GLY	0	0.039	0.027	40.280	0.001	0.001	0.000	0.000	0.000	0.000
239	A	284	GLN	0	-0.013	-0.023	42.414	0.001	0.001	0.000	0.000	0.000	0.000
240	A	285	GLU	-1	-0.785	-0.838	41.257	0.035	0.035	0.000	0.000	0.000	0.000
241	A	286	GLY	0	-0.001	-0.005	42.699	0.001	0.001	0.000	0.000	0.000	0.000
242	A	287	ILE	0	0.007	0.009	43.282	0.000	0.000	0.000	0.000	0.000	0.000
243	A	288	THR	0	-0.009	-0.017	46.908	0.000	0.000	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.034	-0.013	44.559	0.000	0.000	0.000	0.000	0.000	0.000
245	A	290	PHE	0	0.032	0.024	46.499	0.000	0.000	0.000	0.000	0.000	0.000
246	A	291	LEU	0	-0.009	-0.006	47.848	0.000	0.000	0.000	0.000	0.000	0.000
247	A	292	GLN	0	0.008	0.003	49.427	0.001	0.001	0.000	0.000	0.000	0.000
248	A	293	LYS	1	0.799	0.905	49.600	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	294	ARG	1	0.816	0.888	43.936	-0.032	-0.032	0.000	0.000	0.000	0.000
250	A	295	LYS	1	0.960	0.968	40.480	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	296	PRO	0	0.001	0.005	39.633	0.000	0.000	0.000	0.000	0.000	0.000
252	A	297	VAL	0	-0.017	-0.011	38.679	0.003	0.003	0.000	0.000	0.000	0.000
253	A	298	TRP	0	-0.034	-0.027	35.088	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	299	SER	0	-0.055	-0.052	36.180	0.003	0.003	0.000	0.000	0.000	0.000
255	A	300	HIS	0	0.014	0.024	31.541	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:PRO)