FMO DATABASE

FMODB ID: 76VGK

Calculation Name: 1XQO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZVK6

Base Structure: X-ray

Registration Date: 2023-09-23

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3588581.201487
FMO2-HF: Nuclear repulsion	3487385.161297
FMO2-HF: Total energy	-101196.04019
FMO2-MP2: Total energy	-101494.07135

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-2.956	0.891	2.37	-2.363	-3.853	-0.009

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.024

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	4	GLU	-1	-0.927	-0.955	3.410	-3.168	-1.417	-0.003	-0.757	-0.992	0.002
4	A	5	SER	0	0.014	-0.001	2.547	-0.888	0.238	0.785	-0.732	-1.178	-0.004
5	A	6	GLN	0	0.003	-0.012	4.205	0.536	0.973	-0.001	-0.140	-0.296	0.000
6	A	7	LEU	0	0.014	0.002	6.051	0.462	0.462	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.856	0.917	8.085	0.745	0.745	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.886	0.936	8.345	0.657	0.657	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.002	-0.004	9.849	0.137	0.137	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.010	0.004	12.033	0.076	0.076	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.816	-0.898	12.837	-0.427	-0.427	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.070	-0.048	13.398	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.033	-0.029	15.686	0.037	0.037	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.819	0.894	16.343	0.224	0.224	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.794	0.904	18.364	0.182	0.182	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.014	0.006	21.262	0.012	0.012	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.061	0.032	23.256	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.008	-0.013	25.979	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.793	-0.892	27.257	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.825	-0.909	26.920	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.016	-0.008	24.363	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.011	0.011	27.264	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.820	0.908	30.793	0.044	0.044	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.016	-0.003	25.673	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.769	-0.863	27.908	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.790	0.877	30.597	0.020	0.020	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.905	0.958	30.834	0.022	0.022	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.751	-0.822	29.255	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.008	-0.009	30.384	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.009	-0.026	28.395	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.029	0.008	33.201	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.872	0.924	33.079	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.022	0.001	36.917	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.025	0.006	36.191	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.132	-0.031	38.393	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.021	0.005	40.585	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.030	0.027	42.396	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.020	-0.021	41.587	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.866	0.921	42.379	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.791	0.903	46.782	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.030	-0.017	47.150	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.060	0.044	48.164	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.785	-0.845	44.183	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.013	0.016	44.815	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.065	0.034	46.191	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.051	0.024	44.348	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.039	-0.047	41.094	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.878	0.930	41.044	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.015	0.015	42.296	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.003	-0.003	38.177	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.004	0.000	37.521	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.012	0.008	37.556	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.059	0.028	36.817	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.016	0.007	33.499	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.004	0.009	33.413	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.003	0.004	34.823	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.012	-0.010	31.771	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.032	-0.017	30.243	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.952	0.954	30.086	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.045	0.044	30.842	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.021	-0.021	30.760	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.036	0.024	28.564	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.881	0.947	29.564	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.012	0.007	30.130	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.775	-0.888	27.971	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.802	-0.900	32.322	0.021	0.021	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.044	-0.017	33.814	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	TRP	0	0.009	0.006	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.877	-0.935	36.022	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.029	-0.016	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.008	0.001	38.785	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.021	0.000	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.852	0.933	40.960	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	TYR	0	0.014	0.005	43.948	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.037	-0.001	43.351	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.019	-0.022	44.288	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.068	-0.031	46.945	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.040	-0.002	49.729	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.812	-0.889	50.890	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.064	-0.036	48.720	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.002	0.009	52.172	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.793	-0.877	52.586	0.018	0.018	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.015	0.006	45.800	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.040	0.019	43.026	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.896	0.913	48.397	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.793	-0.897	50.209	0.016	0.016	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.008	0.002	40.438	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.012	-0.031	45.451	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.947	0.981	46.660	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.015	0.000	39.545	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.067	-0.045	41.272	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.888	-0.938	43.642	0.026	0.026	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.029	-0.019	46.366	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.010	0.022	40.404	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.034	-0.024	40.710	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.046	0.008	36.568	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.021	-0.003	36.973	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.928	0.974	38.955	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.002	0.008	34.517	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.038	0.013	37.272	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.039	0.023	38.996	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.741	-0.867	41.693	0.032	0.032	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.035	-0.013	38.713	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.744	0.883	34.566	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.846	0.897	39.886	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.972	0.992	42.199	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.836	0.901	32.974	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.008	0.001	40.460	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.052	-0.005	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.770	0.874	39.345	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.001	-0.004	40.903	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.838	-0.909	45.908	0.019	0.019	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.037	-0.025	40.010	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.012	-0.013	44.942	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.005	0.002	40.026	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.059	0.032	41.277	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.020	-0.009	39.408	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.799	-0.858	39.093	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.822	-0.883	37.892	0.018	0.018	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.017	0.002	34.437	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.049	0.032	34.207	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.061	-0.042	35.168	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.010	-0.002	37.129	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.049	-0.012	30.115	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.965	0.993	34.726	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	128	GLN	0	0.045	0.042	36.290	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.039	0.008	35.678	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.056	-0.033	33.731	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	HIS	0	-0.018	-0.010	35.250	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	ILE	0	0.002	0.010	38.689	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.015	-0.002	34.926	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.016	0.011	36.603	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.064	-0.035	31.157	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.921	0.938	24.963	-0.130	-0.130	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.861	0.898	26.890	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.777	-0.885	24.506	0.076	0.076	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.027	0.036	25.286	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.886	0.964	24.734	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.008	-0.027	26.349	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.009	0.030	29.850	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.067	0.034	25.288	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.032	-0.022	27.732	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	THR	0	0.008	-0.009	29.214	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.002	0.004	30.839	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.851	0.927	26.507	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.017	-0.002	30.920	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.002	0.000	33.823	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.049	0.025	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.081	-0.070	29.592	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.021	0.005	35.358	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.068	-0.057	37.959	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.012	0.009	32.596	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.045	-0.057	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.787	0.849	42.235	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.007	0.028	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.006	0.001	38.849	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.015	0.001	34.978	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.825	0.881	34.757	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.018	0.021	28.822	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.006	-0.008	28.939	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.029	0.006	28.936	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.010	-0.005	23.422	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.857	-0.919	24.480	0.035	0.035	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.021	0.008	26.423	0.012	0.012	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.031	0.023	22.104	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.019	0.008	18.619	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.007	-0.012	22.085	0.017	0.017	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.018	-0.009	18.494	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.782	-0.875	20.974	0.073	0.073	0.000	0.000	0.000	0.000
170	A	173	TYR	0	-0.034	-0.054	18.731	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.842	0.901	18.885	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.026	0.022	17.358	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.016	0.014	15.589	0.010	0.010	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.990	0.986	14.077	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.008	0.013	13.496	0.012	0.012	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.011	-0.014	10.940	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	180	TRP	0	0.019	0.006	9.429	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.160	-0.059	8.810	0.053	0.053	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.004	0.009	9.211	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.006	-0.003	5.168	-0.214	-0.214	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.034	-0.004	4.994	0.215	0.158	-0.001	-0.008	0.067	0.000
182	A	185	ILE	0	-0.033	-0.007	7.361	0.181	0.181	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.875	-0.935	5.449	1.556	1.556	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.049	0.030	7.193	-0.166	-0.166	0.000	0.000	0.000	0.000
185	A	188	PRO	0	0.055	0.025	10.997	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.042	0.023	13.038	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.784	-0.896	15.161	0.213	0.213	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.945	-0.964	15.050	0.428	0.428	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.010	-0.012	13.625	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.000	-0.004	15.441	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.916	0.961	18.739	-0.266	-0.266	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.865	0.936	13.045	-0.537	-0.537	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.013	-0.023	17.485	0.014	0.014	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.735	-0.835	18.530	0.142	0.142	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.047	-0.022	14.603	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.003	-0.005	13.850	0.013	0.013	0.000	0.000	0.000	0.000
197	A	200	GLN	0	-0.057	-0.047	15.324	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	201	LYS	1	1.007	1.011	15.032	-0.279	-0.279	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.028	-0.004	10.568	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.038	-0.013	13.564	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.828	-0.937	16.336	0.044	0.044	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.070	-0.038	14.170	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.017	0.007	13.468	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.011	0.021	15.960	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.910	0.956	17.100	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.848	-0.896	15.237	-0.172	-0.172	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.056	-0.062	17.355	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.036	0.035	19.908	0.002	0.002	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.049	-0.028	21.167	0.011	0.011	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.001	0.007	22.022	0.003	0.003	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.058	0.032	21.444	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.037	-0.029	22.481	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	HIS	0	0.023	-0.007	24.984	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.002	0.006	18.216	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.803	-0.884	20.928	0.028	0.028	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.026	-0.025	22.635	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.020	0.021	20.367	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.025	-0.010	16.380	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	222	TRP	0	-0.070	-0.049	19.819	0.004	0.004	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.014	-0.003	23.090	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.031	0.012	17.875	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.011	0.004	19.585	0.003	0.003	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.765	0.868	20.493	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.027	0.019	21.042	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.042	-0.025	15.706	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.068	-0.039	17.011	0.011	0.011	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.043	-0.030	20.466	0.009	0.009	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.040	0.030	23.185	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.848	-0.893	24.718	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	233	ASN	0	-0.001	-0.025	24.238	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.025	-0.011	25.608	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	235	HIS	0	-0.012	-0.008	25.951	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.009	0.006	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.005	-0.011	20.921	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.050	0.038	20.612	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.943	0.937	20.089	0.126	0.126	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.755	-0.852	16.884	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.039	0.011	15.504	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.003	0.004	15.777	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.007	0.012	14.379	0.012	0.012	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.046	0.005	11.375	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.029	-0.026	10.494	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	246	GLN	0	-0.010	-0.025	11.736	0.051	0.051	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.007	0.022	2.540	-1.069	-0.479	1.590	-0.726	-1.454	-0.007
245	A	248	ARG	1	0.838	0.911	5.335	-0.883	-0.883	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.039	0.006	9.293	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.035	0.018	12.430	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.898	0.946	12.543	0.008	0.008	0.000	0.000	0.000	0.000
249	A	253	PRO	0	0.035	0.051	17.903	0.012	0.012	0.000	0.000	0.000	0.000
250	A	254	PRO	0	-0.038	-0.021	21.520	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)