FMO DATABASE

FMODB ID: 3QZYL

Calculation Name: 2OZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7D120

Base Structure: X-ray

Registration Date: 2023-03-13

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2302303.422146
FMO2-HF: Nuclear repulsion	2222508.907529
FMO2-HF: Total energy	-79794.514617
FMO2-MP2: Total energy	-80023.807699

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:31:MET)

Summations of interaction energy for fragment #1(A:31:MET)

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.
-9.657	-3.681	4.866	-2.257	-8.587	-0.004

Interaction energy analysis for fragmet #1(A:31:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.014

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	33	ALA	0	0.030	0.009	3.539	-1.429	-0.066	0.000	-0.475	-0.888	0.002
4	A	34	MET	0	0.052	0.041	3.405	0.207	0.886	0.020	-0.152	-0.547	0.000
5	A	35	LEU	0	0.010	-0.007	2.457	0.361	1.324	1.917	-0.530	-2.351	-0.001
6	A	36	LEU	0	-0.028	0.008	5.511	0.842	0.842	0.000	0.000	0.000	0.000
7	A	37	ALA	0	0.039	0.020	7.883	0.302	0.302	0.000	0.000	0.000	0.000
8	A	38	SER	0	-0.057	-0.032	8.338	0.322	0.322	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.003	-0.002	9.594	0.202	0.202	0.000	0.000	0.000	0.000
10	A	40	VAL	0	0.010	0.025	12.079	0.117	0.117	0.000	0.000	0.000	0.000
11	A	41	ALA	0	-0.013	-0.002	15.099	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	42	ASP	-1	-0.851	-0.935	16.898	-0.180	-0.180	0.000	0.000	0.000	0.000
13	A	43	ASP	-1	-0.837	-0.919	19.188	-0.412	-0.412	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.881	0.949	21.681	0.198	0.198	0.000	0.000	0.000	0.000
15	A	45	ALA	0	0.028	0.021	23.250	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	46	CYS	0	-0.104	-0.036	21.144	0.012	0.012	0.000	0.000	0.000	0.000
17	A	47	ARG	1	0.921	0.959	22.198	0.096	0.096	0.000	0.000	0.000	0.000
18	A	48	ILE	0	-0.022	-0.026	15.922	0.010	0.010	0.000	0.000	0.000	0.000
19	A	49	ALA	0	0.033	0.036	18.893	0.000	0.000	0.000	0.000	0.000	0.000
20	A	50	ASP	-1	-0.806	-0.924	12.492	-0.224	-0.224	0.000	0.000	0.000	0.000
21	A	51	LEU	0	-0.025	-0.025	15.706	0.032	0.032	0.000	0.000	0.000	0.000
22	A	52	GLY	0	0.062	0.064	13.104	0.054	0.054	0.000	0.000	0.000	0.000
23	A	53	ALA	0	-0.028	-0.048	12.658	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	54	GLY	0	-0.039	-0.039	10.659	0.071	0.071	0.000	0.000	0.000	0.000
25	A	55	ALA	0	0.031	0.018	11.126	0.003	0.003	0.000	0.000	0.000	0.000
26	A	56	GLY	0	0.059	0.031	12.927	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	57	ALA	0	0.003	-0.005	7.577	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	58	ALA	0	-0.014	0.000	8.524	-0.271	-0.271	0.000	0.000	0.000	0.000
29	A	59	GLY	0	0.057	0.007	9.364	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	60	MET	0	-0.028	-0.003	11.053	0.007	0.007	0.000	0.000	0.000	0.000
31	A	61	ALA	0	0.024	0.018	8.198	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	62	VAL	0	-0.053	-0.027	10.302	0.007	0.007	0.000	0.000	0.000	0.000
33	A	63	ALA	0	0.019	0.006	13.158	0.038	0.038	0.000	0.000	0.000	0.000
34	A	64	ALA	0	-0.033	0.004	12.420	0.050	0.050	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.830	0.911	11.911	0.833	0.833	0.000	0.000	0.000	0.000
36	A	66	LEU	0	-0.038	-0.010	14.757	0.062	0.062	0.000	0.000	0.000	0.000
37	A	67	GLU	-1	-0.844	-0.925	17.881	-0.274	-0.274	0.000	0.000	0.000	0.000
38	A	68	LYS	1	0.768	0.875	20.835	0.338	0.338	0.000	0.000	0.000	0.000
39	A	69	ALA	0	0.000	0.008	18.483	0.026	0.026	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.916	-0.953	20.460	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	71	VAL	0	-0.028	-0.020	15.862	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	72	THR	0	0.016	0.018	19.258	0.011	0.011	0.000	0.000	0.000	0.000
43	A	73	LEU	0	-0.021	0.002	14.554	0.002	0.002	0.000	0.000	0.000	0.000
44	A	74	TYR	0	-0.025	-0.042	17.766	0.010	0.010	0.000	0.000	0.000	0.000
45	A	75	GLU	-1	-0.842	-0.927	15.326	0.115	0.115	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.846	0.908	19.348	-0.186	-0.186	0.000	0.000	0.000	0.000
47	A	77	SER	0	-0.059	-0.045	21.324	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	78	GLN	0	0.018	-0.001	22.198	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	79	GLU	-1	-0.888	-0.926	21.102	0.152	0.152	0.000	0.000	0.000	0.000
50	A	80	MET	0	-0.020	0.005	15.225	0.010	0.010	0.000	0.000	0.000	0.000
51	A	81	ALA	0	0.044	0.015	18.380	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	82	GLU	-1	-0.808	-0.891	20.399	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	83	PHE	0	-0.041	-0.011	13.869	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	84	ALA	0	0.015	-0.003	16.028	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	85	ARG	1	0.731	0.822	17.012	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	86	ARG	1	0.781	0.844	19.488	0.027	0.027	0.000	0.000	0.000	0.000
57	A	87	SER	0	-0.013	0.003	13.465	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	88	LEU	0	-0.004	-0.007	16.056	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	89	GLU	-1	-0.848	-0.890	18.094	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	90	LEU	0	-0.038	-0.005	15.857	0.006	0.006	0.000	0.000	0.000	0.000
61	A	91	PRO	0	-0.015	-0.033	19.210	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	92	ASP	-1	-0.958	-0.970	14.303	-0.480	-0.480	0.000	0.000	0.000	0.000
63	A	93	ASN	0	0.020	-0.001	13.973	-0.118	-0.118	0.000	0.000	0.000	0.000
64	A	94	ALA	0	0.007	0.012	16.776	0.003	0.003	0.000	0.000	0.000	0.000
65	A	95	ALA	0	-0.053	-0.020	18.195	0.017	0.017	0.000	0.000	0.000	0.000
66	A	96	PHE	0	-0.009	-0.020	13.427	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	97	SER	0	0.010	0.008	18.374	0.013	0.013	0.000	0.000	0.000	0.000
68	A	98	ALA	0	-0.014	-0.004	19.279	0.022	0.022	0.000	0.000	0.000	0.000
69	A	99	ARG	1	0.791	0.888	18.485	0.379	0.379	0.000	0.000	0.000	0.000
70	A	100	ILE	0	-0.036	-0.016	15.458	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	101	GLU	-1	-0.897	-0.936	19.628	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	102	VAL	0	-0.019	-0.011	18.339	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	103	LEU	0	-0.003	0.013	20.919	0.013	0.013	0.000	0.000	0.000	0.000
74	A	104	GLU	-1	-0.782	-0.880	22.128	0.028	0.028	0.000	0.000	0.000	0.000
75	A	105	ALA	0	0.016	0.010	23.248	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	106	ASP	-1	-0.811	-0.870	22.967	0.160	0.160	0.000	0.000	0.000	0.000
77	A	107	VAL	0	0.070	0.026	19.565	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	108	THR	0	-0.077	-0.054	22.749	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	109	LEU	0	-0.020	0.002	24.681	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.856	0.900	27.643	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	111	ALA	0	-0.011	-0.017	30.422	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	112	LYS	1	0.965	0.986	32.559	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	113	ALA	0	0.092	0.051	32.696	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	114	ARG	1	0.814	0.899	26.922	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	115	VAL	0	0.018	0.011	29.235	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	116	GLU	-1	-0.935	-0.982	31.308	0.020	0.020	0.000	0.000	0.000	0.000
87	A	117	ALA	0	-0.039	-0.010	28.196	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	118	GLY	0	0.047	0.029	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.050	-0.005	22.788	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	120	PRO	0	-0.010	-0.005	26.340	0.009	0.009	0.000	0.000	0.000	0.000
91	A	121	ASP	-1	-0.797	-0.901	27.849	0.010	0.010	0.000	0.000	0.000	0.000
92	A	122	GLU	-1	-0.941	-0.976	28.200	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	123	HIS	0	0.041	0.041	25.623	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	124	PHE	0	0.030	0.010	22.163	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	125	HIS	0	0.024	0.019	22.646	0.008	0.008	0.000	0.000	0.000	0.000
96	A	126	HIS	0	-0.018	-0.036	17.577	0.000	0.000	0.000	0.000	0.000	0.000
97	A	127	VAL	0	-0.001	-0.006	17.637	0.009	0.009	0.000	0.000	0.000	0.000
98	A	128	ILE	0	-0.020	-0.010	11.936	0.001	0.001	0.000	0.000	0.000	0.000
99	A	129	MET	0	-0.015	0.001	12.494	0.064	0.064	0.000	0.000	0.000	0.000
100	A	130	ASN	0	0.027	-0.010	7.163	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	131	PRO	0	0.018	0.034	10.580	0.073	0.073	0.000	0.000	0.000	0.000
102	A	132	PRO	0	-0.021	0.000	12.744	0.125	0.125	0.000	0.000	0.000	0.000
103	A	133	TYR	0	-0.038	-0.029	8.282	0.078	0.078	0.000	0.000	0.000	0.000
104	A	155	GLY	0	0.024	0.013	19.547	0.010	0.010	0.000	0.000	0.000	0.000
105	A	156	LEU	0	-0.051	-0.038	17.780	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	157	PHE	0	0.035	0.001	12.663	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	158	GLU	-1	-0.779	-0.856	18.814	0.107	0.107	0.000	0.000	0.000	0.000
108	A	159	ASP	-1	-0.785	-0.873	22.635	0.137	0.137	0.000	0.000	0.000	0.000
109	A	160	TRP	0	0.057	0.025	15.243	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	161	ILE	0	0.016	0.004	17.082	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	162	ARG	1	0.731	0.860	20.593	-0.142	-0.142	0.000	0.000	0.000	0.000
112	A	163	THR	0	-0.016	-0.026	22.631	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	164	ALA	0	0.017	0.005	19.729	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	165	SER	0	-0.038	-0.023	21.792	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	166	ALA	0	-0.047	-0.012	24.628	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	167	ILE	0	0.044	0.024	21.521	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	168	MET	0	-0.068	0.034	19.505	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	169	VAL	0	0.007	0.014	24.583	0.013	0.013	0.000	0.000	0.000	0.000
119	A	170	SER	0	0.019	-0.008	26.207	0.004	0.004	0.000	0.000	0.000	0.000
120	A	171	GLY	0	-0.018	-0.005	26.283	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	172	GLY	0	0.033	0.017	23.440	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	173	GLN	0	-0.048	-0.041	15.553	0.046	0.046	0.000	0.000	0.000	0.000
123	A	174	LEU	0	0.001	0.006	16.468	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	175	SER	0	0.004	-0.013	12.671	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	176	LEU	0	-0.007	-0.001	11.275	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	177	ILE	0	-0.019	-0.005	4.126	-0.177	-0.021	0.000	-0.026	-0.130	0.000
127	A	178	SER	0	-0.002	-0.014	8.450	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	179	ARG	1	0.987	0.998	8.437	-0.619	-0.619	0.000	0.000	0.000	0.000
129	A	180	PRO	0	0.034	0.024	9.385	-0.238	-0.238	0.000	0.000	0.000	0.000
130	A	181	GLN	0	0.042	0.010	12.364	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	182	SER	0	-0.016	-0.004	14.047	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	183	VAL	0	-0.004	0.003	15.539	-0.076	-0.076	0.000	0.000	0.000	0.000
133	A	184	ALA	0	0.024	0.006	16.664	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	185	GLU	-1	-0.799	-0.901	17.754	0.395	0.395	0.000	0.000	0.000	0.000
135	A	186	ILE	0	0.015	0.010	13.628	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	187	ILE	0	0.004	-0.002	18.117	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	188	ALA	0	-0.020	-0.007	20.778	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	189	ALA	0	-0.008	0.013	20.337	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	190	CYS	0	-0.023	-0.001	19.663	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	191	GLY	0	0.043	0.022	22.456	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	192	SER	0	-0.079	-0.052	26.117	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	193	ARG	1	0.773	0.874	24.041	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	194	PHE	0	0.024	0.007	21.405	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	195	GLY	0	0.035	0.027	23.535	0.019	0.019	0.000	0.000	0.000	0.000
145	A	196	GLY	0	-0.019	-0.025	22.456	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	197	LEU	0	0.008	0.013	18.763	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	198	GLU	-1	-0.804	-0.890	16.450	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	199	ILE	0	0.033	0.019	13.740	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	200	THR	0	-0.016	-0.016	10.224	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	201	LEU	0	0.017	0.025	9.992	0.134	0.134	0.000	0.000	0.000	0.000
151	A	202	ILE	0	0.019	0.018	3.825	-0.815	-0.311	0.114	-0.142	-0.476	0.001
152	A	203	HIS	0	0.013	-0.012	7.247	0.347	0.347	0.000	0.000	0.000	0.000
153	A	204	PRO	0	-0.008	0.008	5.159	-0.204	-0.204	0.000	0.000	0.000	0.000
154	A	205	ARG	1	0.886	0.917	6.235	-0.481	-0.481	0.000	0.000	0.000	0.000
155	A	206	PRO	0	-0.014	-0.015	9.437	0.114	0.114	0.000	0.000	0.000	0.000
156	A	207	GLY	0	0.004	0.008	12.969	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	208	GLU	-1	-0.838	-0.887	10.032	0.427	0.427	0.000	0.000	0.000	0.000
158	A	209	ASP	-1	-0.878	-0.935	11.629	0.627	0.627	0.000	0.000	0.000	0.000
159	A	210	ALA	0	-0.050	-0.024	9.401	0.142	0.142	0.000	0.000	0.000	0.000
160	A	211	VAL	0	0.007	-0.009	4.866	-0.149	-0.040	0.000	-0.016	-0.092	0.000
161	A	212	ARG	1	0.778	0.860	3.821	-3.583	-3.020	0.033	-0.093	-0.503	0.000
162	A	213	MET	0	-0.027	-0.004	6.721	-0.387	-0.387	0.000	0.000	0.000	0.000
163	A	214	LEU	0	0.041	0.034	6.114	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	215	VAL	0	-0.028	-0.028	9.231	0.041	0.041	0.000	0.000	0.000	0.000
165	A	216	THR	0	0.065	0.049	12.891	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	217	ALA	0	-0.043	-0.028	15.386	0.040	0.040	0.000	0.000	0.000	0.000
167	A	218	ILE	0	0.015	0.016	19.125	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	219	LYS	1	0.814	0.892	22.331	0.031	0.031	0.000	0.000	0.000	0.000
169	A	220	GLY	0	0.012	0.001	24.709	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	221	SER	0	-0.061	-0.015	24.993	0.002	0.002	0.000	0.000	0.000	0.000
171	A	222	ARG	1	0.989	0.973	27.107	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	223	ALA	0	-0.026	0.008	25.565	0.006	0.006	0.000	0.000	0.000	0.000
173	A	224	ARG	1	0.958	0.975	24.568	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	225	LEU	0	0.024	0.021	20.480	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	226	THR	0	-0.076	-0.052	20.069	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	227	PHE	0	0.040	0.015	15.786	0.016	0.016	0.000	0.000	0.000	0.000
177	A	228	ARG	1	0.814	0.913	14.667	0.077	0.077	0.000	0.000	0.000	0.000
178	A	229	ALA	0	0.009	0.001	15.628	0.052	0.052	0.000	0.000	0.000	0.000
179	A	230	PRO	0	-0.010	0.004	11.458	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	231	LEU	0	0.044	0.014	7.381	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	232	ILE	0	-0.016	-0.007	7.542	0.378	0.378	0.000	0.000	0.000	0.000
182	A	233	MET	0	-0.013	0.004	3.020	-0.651	-0.368	2.112	-0.389	-2.006	-0.003
183	A	234	HIS	1	0.821	0.923	4.786	0.552	0.625	-0.001	0.000	-0.072	0.000
184	A	235	GLU	-1	-0.811	-0.915	8.214	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	236	THR	0	-0.019	-0.032	11.766	0.008	0.008	0.000	0.000	0.000	0.000
186	A	237	GLY	0	0.009	0.015	13.260	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.032	-0.004	11.911	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	239	HIS	0	0.054	0.009	10.528	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	240	ALA	0	-0.010	0.006	9.623	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	241	PHE	0	0.025	-0.006	2.558	-0.745	-0.208	0.658	-0.199	-0.997	-0.001
191	A	242	THR	0	-0.003	0.003	7.687	0.055	0.055	0.000	0.000	0.000	0.000
192	A	243	PRO	0	0.022	-0.001	9.019	-0.175	-0.175	0.000	0.000	0.000	0.000
193	A	244	PHE	0	0.050	0.028	10.932	-0.124	-0.124	0.000	0.000	0.000	0.000
194	A	245	VAL	0	0.008	0.000	4.519	-0.208	-0.123	-0.001	-0.005	-0.080	0.000
195	A	246	ASP	-1	-0.817	-0.895	6.627	-2.170	-2.170	0.000	0.000	0.000	0.000
196	A	247	ASP	-1	-0.810	-0.891	8.247	-1.046	-1.046	0.000	0.000	0.000	0.000
197	A	248	LEU	0	-0.059	-0.024	6.845	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	249	ASN	0	-0.074	-0.034	3.503	-2.172	-1.546	0.015	-0.230	-0.411	-0.002
199	A	250	ASN	0	-0.085	-0.059	5.367	-0.097	-0.062	-0.001	0.000	-0.034	0.000
200	A	251	GLY	0	0.001	0.010	8.253	0.253	0.253	0.000	0.000	0.000	0.000
201	A	252	ARG	1	0.764	0.852	10.067	1.307	1.307	0.000	0.000	0.000	0.000
202	A	253	ALA	0	-0.021	-0.004	11.624	0.160	0.160	0.000	0.000	0.000	0.000
203	A	254	ALA	0	0.008	-0.002	11.699	-0.143	-0.143	0.000	0.000	0.000	0.000
204	A	255	TYR	0	-0.050	-0.039	10.413	0.082	0.082	0.000	0.000	0.000	0.000
205	A	256	ALA	0	0.027	0.014	12.450	0.059	0.059	0.000	0.000	0.000	0.000
206	A	257	ARG	1	0.832	0.918	15.998	0.095	0.095	0.000	0.000	0.000	0.000
207	A	258	ASN	0	-0.037	-0.029	17.910	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	259	VAL	0	-0.024	0.002	20.719	-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:31:MET)