FMO DATABASE

FMODB ID: Q1RGY

Calculation Name: 1ZXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A1P1

Base Structure: X-ray

Registration Date: 2023-06-20

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3358904.676009
FMO2-HF: Nuclear repulsion	3257009.38614
FMO2-HF: Total energy	-101895.28987
FMO2-MP2: Total energy	-102191.770426

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-18.491	-4.746	12.406	-7.943	-18.206	-0.053

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.013

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	6	ASP	-1	-0.818	-0.917	3.551	-1.337	0.526	-0.009	-0.739	-1.116	0.001
4	A	7	SER	0	0.034	0.023	5.314	0.082	0.083	-0.001	-0.001	0.001	0.000
5	A	8	GLY	0	0.068	0.054	9.111	0.069	0.069	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.009	-0.018	12.484	0.039	0.039	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.001	-0.013	14.632	0.012	0.012	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.966	0.988	11.826	0.448	0.448	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.003	-0.007	7.691	0.020	0.020	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.815	-0.884	6.497	-1.320	-1.320	0.000	0.000	0.000	0.000
11	A	14	TRP	0	0.050	0.019	5.022	-0.697	-0.697	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.009	-0.021	3.492	0.870	1.597	0.007	-0.210	-0.523	0.000
13	A	16	VAL	0	0.044	0.033	2.247	-6.925	-5.182	2.571	-2.021	-2.294	-0.025
14	A	17	VAL	0	0.014	0.001	2.402	-0.958	0.356	1.346	-0.487	-2.173	-0.001
15	A	18	LEU	0	-0.008	-0.001	4.722	0.484	0.597	-0.001	-0.007	-0.105	0.000
16	A	19	ASN	0	-0.015	-0.036	7.948	0.123	0.123	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.055	0.045	7.266	0.066	0.066	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.002	0.011	6.937	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.018	-0.007	5.932	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.040	0.030	6.961	0.252	0.252	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.877	0.919	7.884	0.424	0.424	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.833	0.898	6.976	0.829	0.829	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.031	0.016	7.941	0.226	0.226	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.024	-0.019	9.917	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.031	0.037	11.207	0.019	0.019	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.994	0.988	12.792	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.010	-0.003	12.711	0.045	0.045	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.003	0.001	10.361	0.040	0.040	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.032	0.007	12.937	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.054	0.030	14.149	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.025	-0.009	17.102	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.082	-0.056	19.224	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.042	-0.018	17.336	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.034	0.000	19.639	0.011	0.011	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.787	-0.892	18.210	0.315	0.315	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.817	-0.898	18.848	0.272	0.272	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.822	-0.884	19.817	0.120	0.120	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.037	-0.027	14.094	0.006	0.006	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.029	-0.019	15.780	0.072	0.072	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.022	-0.015	17.393	0.012	0.012	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.783	0.903	14.552	-0.154	-0.154	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.061	-0.040	10.835	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.004	0.016	13.838	0.048	0.048	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.112	-0.036	14.770	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	61	VAL	0	0.071	0.038	4.429	0.033	0.200	0.000	-0.038	-0.128	0.000
46	A	62	TYR	0	0.000	-0.019	2.647	-3.006	-1.663	0.486	-0.438	-1.392	0.000
47	A	63	PHE	0	0.018	0.006	2.518	-2.118	-0.368	1.632	-1.703	-1.679	-0.018
48	A	64	TYR	0	-0.011	-0.024	3.100	-0.691	-0.112	0.038	-0.084	-0.532	0.000
49	A	65	GLY	0	0.003	-0.010	6.808	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	66	ALA	0	-0.020	-0.022	9.812	0.041	0.041	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.012	0.018	13.279	0.034	0.034	0.000	0.000	0.000	0.000
52	A	68	CYS	0	-0.034	-0.003	11.819	0.058	0.058	0.000	0.000	0.000	0.000
53	A	69	THR	0	-0.011	-0.030	13.504	0.009	0.009	0.000	0.000	0.000	0.000
54	A	70	PRO	0	0.011	-0.007	15.628	0.037	0.037	0.000	0.000	0.000	0.000
55	A	71	GLU	-1	-0.786	-0.864	16.571	0.138	0.138	0.000	0.000	0.000	0.000
56	A	72	LYS	1	0.845	0.920	17.162	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	73	ALA	0	-0.015	-0.008	13.461	0.034	0.034	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.048	-0.036	13.874	0.080	0.080	0.000	0.000	0.000	0.000
59	A	75	VAL	0	0.033	0.028	16.262	0.031	0.031	0.000	0.000	0.000	0.000
60	A	76	LEU	0	-0.015	-0.006	9.562	0.026	0.026	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.916	0.946	11.169	-0.375	-0.375	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.856	0.938	12.736	-0.246	-0.246	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.104	0.053	14.625	0.050	0.050	0.000	0.000	0.000	0.000
64	A	80	ILE	0	-0.062	-0.031	7.106	0.078	0.078	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.029	-0.015	11.722	0.122	0.122	0.000	0.000	0.000	0.000
66	A	82	ASP	-1	-0.913	-0.953	13.450	0.427	0.427	0.000	0.000	0.000	0.000
67	A	83	SER	0	-0.032	-0.022	13.192	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.071	-0.035	8.449	0.069	0.069	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.021	0.003	12.232	0.058	0.058	0.000	0.000	0.000	0.000
70	A	86	VAL	0	-0.035	-0.007	8.646	0.152	0.152	0.000	0.000	0.000	0.000
71	A	87	ILE	0	0.006	0.006	11.569	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.052	0.026	11.232	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	89	ASN	0	-0.066	-0.042	10.783	0.025	0.025	0.000	0.000	0.000	0.000
74	A	90	ILE	0	0.027	0.023	8.858	0.132	0.132	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.866	0.942	7.289	-0.900	-0.900	0.000	0.000	0.000	0.000
76	A	92	ALA	0	0.025	0.011	7.318	0.297	0.297	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.046	-0.023	8.139	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	94	SER	0	0.068	0.034	9.713	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	95	ASP	-1	-0.800	-0.918	9.768	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	96	MET	0	-0.016	-0.005	10.627	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	97	LEU	0	-0.011	0.003	9.290	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.051	0.033	6.587	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.018	-0.009	7.713	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.008	-0.009	10.736	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	101	HIS	0	0.042	0.040	7.571	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.035	0.029	8.156	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.078	-0.045	8.678	0.016	0.016	0.000	0.000	0.000	0.000
88	A	104	CYS	0	-0.034	0.007	12.516	0.016	0.016	0.000	0.000	0.000	0.000
89	A	105	GLY	0	0.033	0.037	10.482	0.026	0.026	0.000	0.000	0.000	0.000
90	A	106	GLN	0	-0.016	-0.023	11.569	0.011	0.011	0.000	0.000	0.000	0.000
91	A	107	LYS	1	0.857	0.918	14.011	0.187	0.187	0.000	0.000	0.000	0.000
92	A	108	ALA	0	0.055	0.036	16.626	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	109	GLY	0	0.013	-0.010	18.517	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.003	0.005	18.528	0.004	0.004	0.000	0.000	0.000	0.000
95	A	111	ALA	0	0.049	0.036	14.392	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	112	CYS	0	-0.044	-0.016	16.456	0.034	0.034	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.042	-0.023	12.910	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.038	0.024	16.533	0.027	0.027	0.000	0.000	0.000	0.000
99	A	115	GLY	0	0.011	0.010	16.687	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	116	THR	0	-0.029	-0.027	17.584	0.011	0.011	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.060	0.034	18.919	0.017	0.017	0.000	0.000	0.000	0.000
102	A	118	SER	0	-0.064	-0.039	18.992	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	119	ASN	0	0.051	-0.002	16.447	0.022	0.022	0.000	0.000	0.000	0.000
104	A	120	SER	0	0.003	-0.003	19.133	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	121	CYS	0	-0.053	-0.011	16.453	0.014	0.014	0.000	0.000	0.000	0.000
106	A	122	PHE	0	0.018	0.015	19.152	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	123	TYR	0	-0.008	-0.001	12.848	0.004	0.004	0.000	0.000	0.000	0.000
108	A	124	ASN	0	0.044	0.000	17.220	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	125	GLY	0	0.023	0.011	16.147	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.815	0.909	14.797	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.797	-0.894	13.946	0.012	0.012	0.000	0.000	0.000	0.000
112	A	128	ILE	0	0.006	-0.006	13.702	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	129	VAL	0	-0.035	0.000	16.931	0.019	0.019	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.013	0.003	20.684	0.009	0.009	0.000	0.000	0.000	0.000
115	A	131	ASN	0	-0.020	-0.034	17.969	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	132	ILE	0	0.041	0.034	21.254	0.011	0.011	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.013	-0.004	22.186	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	PRO	0	0.003	0.004	20.846	0.003	0.003	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.006	0.000	24.047	0.007	0.007	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.044	0.032	24.381	0.008	0.008	0.000	0.000	0.000	0.000
121	A	137	PHE	0	-0.005	-0.027	25.006	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	138	ILE	0	0.005	0.018	26.461	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	139	LEU	0	0.025	0.005	29.558	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.023	0.015	27.934	0.000	0.000	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.896	-0.943	23.370	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.768	-0.859	24.961	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.035	0.036	24.918	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	144	SER	0	-0.030	-0.031	21.850	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.023	0.002	21.652	0.006	0.006	0.000	0.000	0.000	0.000
130	A	146	ALA	0	0.022	0.003	23.086	0.008	0.008	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.035	-0.007	25.057	0.009	0.009	0.000	0.000	0.000	0.000
132	A	148	LEU	0	0.018	0.006	24.993	0.005	0.005	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.040	0.028	27.218	0.004	0.004	0.000	0.000	0.000	0.000
134	A	150	LYS	1	0.793	0.882	28.933	0.054	0.054	0.000	0.000	0.000	0.000
135	A	151	LEU	0	-0.018	0.002	30.695	0.005	0.005	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.016	0.013	30.829	0.004	0.004	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.008	-0.011	32.676	0.004	0.004	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.010	0.014	34.460	0.005	0.005	0.000	0.000	0.000	0.000
139	A	155	ASP	-1	-0.861	-0.941	36.385	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	156	ILE	0	0.017	0.022	35.520	0.002	0.002	0.000	0.000	0.000	0.000
141	A	157	LEU	0	0.008	-0.003	38.250	0.003	0.003	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.832	0.904	39.309	0.038	0.038	0.000	0.000	0.000	0.000
143	A	159	ASN	0	-0.016	0.001	42.419	0.001	0.001	0.000	0.000	0.000	0.000
144	A	160	GLN	0	-0.019	-0.005	41.128	0.001	0.001	0.000	0.000	0.000	0.000
145	A	161	LEU	0	0.002	0.003	37.450	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.039	0.021	41.434	0.003	0.003	0.000	0.000	0.000	0.000
147	A	163	ALA	0	0.018	0.007	43.124	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	164	THR	0	0.057	0.019	44.426	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	LEU	0	0.023	0.025	37.442	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	166	LYS	1	0.810	0.905	39.356	0.032	0.032	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.963	-0.977	40.499	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.826	-0.907	37.510	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	169	PHE	0	-0.005	-0.014	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.060	-0.033	36.181	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	171	LYS	1	0.856	0.915	37.807	0.043	0.043	0.000	0.000	0.000	0.000
156	A	172	GLN	0	-0.065	-0.033	31.325	0.001	0.001	0.000	0.000	0.000	0.000
157	A	173	PHE	0	-0.060	-0.038	28.979	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.830	-0.885	34.055	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.017	0.009	32.281	0.003	0.003	0.000	0.000	0.000	0.000
160	A	176	THR	0	0.039	0.003	36.989	0.000	0.000	0.000	0.000	0.000	0.000
161	A	177	PRO	0	0.023	0.002	39.113	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	PRO	0	0.009	0.001	39.933	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	GLU	-1	-0.877	-0.942	35.231	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	180	ILE	0	0.026	0.004	34.435	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.014	-0.003	35.079	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	ASP	-1	-0.796	-0.908	36.158	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	183	ARG	1	0.875	0.940	28.759	0.023	0.023	0.000	0.000	0.000	0.000
168	A	184	VAL	0	-0.066	-0.028	31.104	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	185	TYR	0	-0.046	-0.033	32.338	0.001	0.001	0.000	0.000	0.000	0.000
170	A	186	ARG	1	0.877	0.963	34.323	0.007	0.007	0.000	0.000	0.000	0.000
171	A	187	GLN	0	-0.018	-0.009	31.680	0.007	0.007	0.000	0.000	0.000	0.000
172	A	188	PRO	0	0.010	0.002	27.100	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	189	PHE	0	-0.017	-0.024	23.097	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	190	PRO	0	0.097	0.066	25.861	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	191	ASN	0	0.021	0.008	21.550	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.868	0.929	18.882	0.012	0.012	0.000	0.000	0.000	0.000
177	A	193	PHE	0	0.047	0.039	23.082	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	194	LEU	0	0.010	0.020	26.462	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.028	-0.020	21.982	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	196	SER	0	-0.112	-0.069	24.112	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	197	LEU	0	0.057	0.034	25.168	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	198	SER	0	-0.024	-0.002	24.635	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	199	PRO	0	-0.003	-0.021	24.113	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	200	PHE	0	0.068	0.042	26.653	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.020	-0.008	28.409	0.003	0.003	0.000	0.000	0.000	0.000
186	A	202	ALA	0	-0.005	-0.011	26.547	0.001	0.001	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.048	-0.023	28.682	0.003	0.003	0.000	0.000	0.000	0.000
188	A	204	HIS	1	0.848	0.918	31.289	0.079	0.079	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.026	-0.008	28.745	0.003	0.003	0.000	0.000	0.000	0.000
190	A	206	GLU	-1	-0.876	-0.947	33.371	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.891	-0.941	36.876	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	208	PRO	0	-0.022	-0.016	37.111	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.016	0.010	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	210	ILE	0	0.036	0.021	33.159	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	211	ARG	1	0.901	0.935	31.588	0.094	0.094	0.000	0.000	0.000	0.000
196	A	212	GLN	0	-0.007	-0.010	33.025	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	213	LEU	0	0.025	0.020	32.910	0.000	0.000	0.000	0.000	0.000	0.000
198	A	214	VAL	0	-0.008	0.001	27.651	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	MET	0	-0.016	-0.004	29.810	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	216	ASN	0	0.013	0.003	31.372	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	217	SER	0	0.007	0.004	28.238	0.002	0.002	0.000	0.000	0.000	0.000
202	A	218	PHE	0	0.008	-0.009	23.923	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	219	ILE	0	-0.006	-0.003	28.072	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	220	ALA	0	-0.022	-0.006	30.522	0.003	0.003	0.000	0.000	0.000	0.000
205	A	221	PHE	0	0.010	0.000	21.768	0.002	0.002	0.000	0.000	0.000	0.000
206	A	222	PHE	0	0.024	-0.012	24.832	0.002	0.002	0.000	0.000	0.000	0.000
207	A	223	ARG	1	0.894	0.936	28.082	0.068	0.068	0.000	0.000	0.000	0.000
208	A	224	ARG	1	0.860	0.929	29.450	0.053	0.053	0.000	0.000	0.000	0.000
209	A	225	ASN	0	-0.048	-0.004	24.370	0.007	0.007	0.000	0.000	0.000	0.000
210	A	226	VAL	0	0.032	0.002	22.589	0.003	0.003	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.063	-0.012	25.302	0.002	0.002	0.000	0.000	0.000	0.000
212	A	228	GLN	0	-0.026	-0.014	27.469	0.008	0.008	0.000	0.000	0.000	0.000
213	A	229	TYR	0	0.007	0.013	22.021	0.006	0.006	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.791	-0.891	26.860	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	231	TYR	0	-0.007	-0.035	26.413	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.897	0.952	27.474	0.057	0.057	0.000	0.000	0.000	0.000
217	A	233	GLN	0	-0.060	-0.018	27.178	0.002	0.002	0.000	0.000	0.000	0.000
218	A	234	TYR	0	-0.033	-0.011	22.531	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	235	PRO	0	0.000	0.007	20.649	0.002	0.002	0.000	0.000	0.000	0.000
220	A	236	VAL	0	0.009	-0.002	20.841	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	237	HIS	0	0.028	0.031	16.230	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	238	PHE	0	0.013	-0.013	16.988	0.009	0.009	0.000	0.000	0.000	0.000
223	A	239	ILE	0	0.036	0.017	10.992	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.037	0.015	14.162	0.040	0.040	0.000	0.000	0.000	0.000
225	A	241	SER	0	-0.004	-0.013	15.069	0.002	0.002	0.000	0.000	0.000	0.000
226	A	242	ILE	0	0.006	0.010	17.230	0.009	0.009	0.000	0.000	0.000	0.000
227	A	243	ALA	0	0.015	0.014	17.443	0.011	0.011	0.000	0.000	0.000	0.000
228	A	244	TYR	0	-0.036	-0.032	17.325	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	245	CYS	0	-0.056	-0.039	19.401	0.010	0.010	0.000	0.000	0.000	0.000
230	A	246	TYR	0	0.071	0.052	22.197	0.015	0.015	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.922	0.980	18.705	0.278	0.278	0.000	0.000	0.000	0.000
232	A	248	GLU	-1	-0.847	-0.937	23.631	-0.148	-0.148	0.000	0.000	0.000	0.000
233	A	249	ILE	0	0.018	0.007	27.365	0.007	0.007	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.040	-0.008	21.268	0.007	0.007	0.000	0.000	0.000	0.000
235	A	251	GLN	0	-0.041	-0.039	24.996	0.009	0.009	0.000	0.000	0.000	0.000
236	A	252	ASP	-1	-0.765	-0.858	27.163	-0.096	-0.096	0.000	0.000	0.000	0.000
237	A	253	ALA	0	-0.021	-0.013	28.234	0.007	0.007	0.000	0.000	0.000	0.000
238	A	254	ALA	0	0.000	0.019	26.830	0.006	0.006	0.000	0.000	0.000	0.000
239	A	255	ARG	1	0.856	0.921	28.943	0.111	0.111	0.000	0.000	0.000	0.000
240	A	256	GLN	0	0.010	0.009	32.245	0.003	0.003	0.000	0.000	0.000	0.000
241	A	257	THR	0	-0.094	-0.077	30.304	0.004	0.004	0.000	0.000	0.000	0.000
242	A	258	GLY	0	-0.011	0.010	31.873	0.004	0.004	0.000	0.000	0.000	0.000
243	A	259	ILE	0	-0.026	-0.015	25.931	0.002	0.002	0.000	0.000	0.000	0.000
244	A	260	GLN	0	0.017	0.010	25.949	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	261	ILE	0	-0.019	-0.004	21.483	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	262	GLY	0	0.015	0.007	20.545	0.004	0.004	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.810	0.892	12.046	0.411	0.411	0.000	0.000	0.000	0.000
248	A	264	ILE	0	0.028	0.020	16.889	0.000	0.000	0.000	0.000	0.000	0.000
249	A	265	LEU	0	0.000	0.009	10.991	0.011	0.011	0.000	0.000	0.000	0.000
250	A	266	GLN	0	0.028	0.002	14.101	0.043	0.043	0.000	0.000	0.000	0.000
251	A	267	SER	0	-0.005	-0.012	8.083	0.011	0.011	0.000	0.000	0.000	0.000
252	A	268	PRO	0	0.035	0.017	6.556	0.018	0.018	0.000	0.000	0.000	0.000
253	A	269	MET	0	0.004	0.010	2.512	-1.334	-0.495	1.266	-0.369	-1.737	0.000
254	A	270	GLU	-1	-0.891	-0.946	4.987	-1.292	-1.195	-0.001	-0.001	-0.095	0.000
255	A	271	GLY	0	-0.012	0.001	7.399	0.048	0.048	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.041	-0.025	2.601	-0.876	-0.145	1.120	-0.280	-1.570	0.001
257	A	273	ILE	0	0.003	-0.013	2.345	-2.240	-0.687	1.893	-1.147	-2.299	-0.006
258	A	274	GLN	0	-0.056	-0.033	3.375	0.552	0.277	0.008	0.461	-0.194	0.000
259	A	275	TYR	0	-0.017	0.017	5.311	0.189	0.189	0.000	0.000	0.000	0.000
260	A	276	HIS	0	-0.010	-0.023	2.278	-1.087	-0.041	2.053	-0.876	-2.222	-0.005
261	A	277	SER	0	-0.016	-0.011	4.365	-0.033	0.043	-0.001	-0.001	-0.073	0.000
262	A	278	GLN	0	-0.025	-0.001	6.046	0.052	0.052	0.000	0.000	0.000	0.000
263	A	279	LEU	0	-0.026	-0.009	7.090	0.088	0.088	0.000	0.000	0.000	0.000
264	A	280	SER	0	-0.027	0.001	4.805	-0.153	-0.075	-0.001	-0.002	-0.075	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)