FMO DATABASE

FMODB ID: 3JQJL

Calculation Name: 5XAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XCC7

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	OptH
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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2456906.920647
FMO2-HF: Nuclear repulsion	2373053.081575
FMO2-HF: Total energy	-83853.839072
FMO2-MP2: Total energy	-84100.819196

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.
-13.742	-6.699	3.408	-4.224	-6.226	-0.007

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 : 0.065 / q_NPA : 0.032

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	GLN	0	0.042	0.011	2.546	-1.922	0.354	0.370	-1.006	-1.640	0.006
4	A	5	GLU	-1	-0.868	-0.918	2.223	-9.168	-6.147	2.862	-2.564	-3.318	-0.017
5	A	6	ARG	1	0.927	0.962	2.802	-3.840	-2.214	0.177	-0.647	-1.156	0.004
6	A	7	ALA	0	0.062	0.025	5.312	0.271	0.391	-0.001	-0.007	-0.112	0.000
7	A	8	ALA	0	0.000	-0.005	6.846	0.195	0.195	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.076	-0.054	8.028	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.022	-0.051	9.768	0.118	0.118	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.907	0.979	11.458	0.362	0.362	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.979	0.996	8.867	0.929	0.929	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.015	0.016	14.088	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.029	-0.010	15.725	0.035	0.035	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.024	0.009	17.167	0.026	0.026	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.024	0.012	18.533	0.021	0.021	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.022	-0.006	20.121	0.019	0.019	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.018	-0.020	21.647	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.004	0.001	22.964	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.016	0.015	24.715	0.010	0.010	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.022	0.001	26.326	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.014	-0.003	25.223	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.879	-0.949	28.929	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.907	-0.932	30.084	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.041	-0.029	31.766	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.001	0.009	33.048	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.020	-0.003	29.037	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.904	-0.953	32.434	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.010	0.003	34.436	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.044	0.060	28.131	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.018	-0.012	30.008	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.059	0.004	24.159	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.019	-0.016	25.381	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.883	-0.947	26.618	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.042	0.027	21.963	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.066	-0.027	20.768	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.937	0.983	22.153	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.858	0.902	23.973	0.058	0.058	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.043	-0.023	18.532	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.020	0.015	18.692	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.016	0.002	15.020	0.028	0.028	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.052	0.032	16.215	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.985	0.970	18.751	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.021	0.008	18.344	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.052	0.023	14.540	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.026	0.002	15.957	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.050	-0.046	18.565	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.071	-0.008	11.233	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.024	-0.020	11.055	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.007	-0.005	16.294	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.019	-0.015	19.945	0.020	0.020	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.001	-0.016	22.795	0.012	0.012	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.873	0.942	24.654	0.028	0.028	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.812	-0.901	26.320	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.058	0.045	21.046	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.008	0.008	20.544	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.003	-0.001	23.090	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.026	-0.032	25.236	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.907	-0.939	18.254	-0.263	-0.263	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.005	-0.010	22.093	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.064	-0.039	23.697	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.006	0.000	23.469	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.053	-0.023	20.555	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.016	-0.003	20.970	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.007	0.021	21.148	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.879	0.927	32.277	0.112	0.112	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.019	0.005	34.097	0.003	0.003	0.000	0.000	0.000	0.000
67	A	77	VAL	0	0.038	0.035	32.832	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.024	-0.002	33.869	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.067	-0.037	33.876	0.007	0.007	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.031	-0.019	27.130	0.001	0.001	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.057	0.020	31.232	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.045	0.014	33.185	0.001	0.001	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.756	-0.870	29.909	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.846	-0.909	27.521	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.029	-0.039	29.688	0.001	0.001	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.037	-0.021	32.767	0.004	0.004	0.000	0.000	0.000	0.000
77	A	87	LEU	0	0.013	0.009	25.328	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	LEU	0	0.029	0.020	27.767	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.018	0.006	30.068	0.004	0.004	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.013	0.002	30.662	0.008	0.008	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.005	-0.007	25.323	0.004	0.004	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.037	-0.022	29.156	0.004	0.004	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.029	-0.004	31.458	0.007	0.007	0.000	0.000	0.000	0.000
84	A	94	LYS	1	0.904	0.941	29.791	0.102	0.102	0.000	0.000	0.000	0.000
85	A	95	GLY	0	-0.041	-0.001	30.606	0.002	0.002	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.801	-0.907	24.097	-0.183	-0.183	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.035	0.008	24.101	0.005	0.005	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.021	0.008	19.780	0.005	0.005	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.005	-0.002	24.342	0.008	0.008	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.877	0.945	27.396	0.093	0.093	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.026	0.025	27.485	0.009	0.009	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.015	-0.007	27.005	0.010	0.010	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.021	0.020	28.732	0.009	0.009	0.000	0.000	0.000	0.000
94	A	104	ARG	1	0.882	0.950	31.890	0.061	0.061	0.000	0.000	0.000	0.000
95	A	105	LEU	0	-0.038	-0.020	27.962	0.007	0.007	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.086	-0.039	31.849	0.004	0.004	0.000	0.000	0.000	0.000
97	A	107	VAL	0	-0.023	-0.009	33.818	0.004	0.004	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.882	-0.933	34.842	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	109	PRO	0	0.016	-0.002	37.874	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.008	0.003	37.703	0.002	0.002	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.023	-0.012	38.405	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	PRO	0	-0.029	-0.024	39.957	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.796	0.900	37.632	0.040	0.040	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.796	-0.920	35.986	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	115	GLY	0	-0.055	-0.020	35.474	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.017	0.025	29.720	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.878	-0.943	31.997	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.915	0.939	31.389	0.056	0.056	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.886	0.960	32.567	0.055	0.055	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.005	-0.002	29.708	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	121	PRO	0	0.094	0.037	27.714	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	122	MET	0	0.005	0.013	29.052	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	123	GLN	0	-0.065	-0.048	32.125	0.007	0.007	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.923	-0.951	25.202	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	125	TRP	0	0.024	0.017	29.123	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.011	-0.022	30.112	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.066	-0.047	31.094	0.003	0.003	0.000	0.000	0.000	0.000
118	A	128	HIS	0	0.050	0.027	26.525	0.003	0.003	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.014	0.011	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.877	0.933	33.042	0.100	0.100	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.942	-0.973	29.790	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	132	LEU	0	-0.024	-0.022	29.011	0.002	0.002	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.012	0.007	32.585	0.004	0.004	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.934	0.969	34.962	0.098	0.098	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.940	0.974	28.637	0.157	0.157	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.030	0.016	35.124	0.002	0.002	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-1.003	-0.995	37.455	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.013	0.013	37.617	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.056	-0.017	38.691	0.002	0.002	0.000	0.000	0.000	0.000
130	A	140	GLY	0	-0.033	-0.017	39.547	0.001	0.001	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.833	-0.943	37.480	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.030	-0.007	40.210	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	LEU	0	-0.024	-0.011	43.544	0.003	0.003	0.000	0.000	0.000	0.000
134	A	144	PRO	0	0.008	0.002	46.258	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.922	0.947	47.436	0.054	0.054	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.043	0.043	44.052	0.002	0.002	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.827	-0.919	42.861	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.034	0.006	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	149	ASP	-1	-0.845	-0.920	38.382	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.002	0.007	39.715	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.018	-0.004	39.837	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.003	-0.007	35.783	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	153	ARG	1	0.845	0.912	37.589	0.070	0.070	0.000	0.000	0.000	0.000
144	A	154	MET	0	-0.017	0.001	39.318	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	LEU	0	0.006	0.013	37.026	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.013	0.018	33.957	0.000	0.000	0.000	0.000	0.000	0.000
147	A	157	GLY	0	0.021	0.011	36.474	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.048	0.021	39.702	0.003	0.003	0.000	0.000	0.000	0.000
149	A	159	PHE	0	0.040	0.012	32.987	0.002	0.002	0.000	0.000	0.000	0.000
150	A	160	THR	0	-0.061	-0.032	36.596	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	GLY	0	0.000	0.000	37.846	0.003	0.003	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.018	-0.014	39.968	0.003	0.003	0.000	0.000	0.000	0.000
153	A	163	GLN	0	0.033	-0.004	35.426	0.005	0.005	0.000	0.000	0.000	0.000
154	A	164	ILE	0	-0.022	-0.007	38.690	0.003	0.003	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.021	-0.005	40.714	0.003	0.003	0.000	0.000	0.000	0.000
156	A	166	SER	0	-0.023	-0.009	40.438	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.042	-0.032	39.256	0.001	0.001	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.019	-0.012	41.114	0.003	0.003	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.057	-0.019	44.437	0.003	0.003	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.040	-0.003	43.339	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.063	0.031	41.584	0.001	0.001	0.000	0.000	0.000	0.000
162	A	172	HIS	0	-0.042	-0.034	36.179	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.042	-0.013	38.872	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.800	-0.890	40.670	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.002	0.022	35.135	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	176	LEU	0	-0.002	-0.007	35.825	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.915	-0.955	38.294	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	178	ARG	1	0.909	0.954	41.698	0.059	0.059	0.000	0.000	0.000	0.000
169	A	179	VAL	0	0.015	0.009	36.144	0.001	0.001	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.020	-0.022	39.181	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.893	-0.946	40.449	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	182	MET	0	-0.065	-0.012	41.594	0.003	0.003	0.000	0.000	0.000	0.000
173	A	183	HIS	0	0.033	0.001	36.447	0.004	0.004	0.000	0.000	0.000	0.000
174	A	184	ARG	1	0.958	0.978	40.957	0.072	0.072	0.000	0.000	0.000	0.000
175	A	185	HIS	0	-0.033	-0.014	43.429	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	LEU	0	0.008	0.011	41.735	0.001	0.001	0.000	0.000	0.000	0.000
177	A	187	MET	0	0.035	0.014	39.322	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.092	-0.051	42.876	0.001	0.001	0.000	0.000	0.000	0.000
179	A	189	SER	0	-0.087	-0.038	45.983	0.003	0.003	0.000	0.000	0.000	0.000
180	A	190	VAL	0	0.013	-0.005	41.297	0.001	0.001	0.000	0.000	0.000	0.000
181	A	191	ALA	0	0.035	0.027	42.585	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	192	VAL	0	0.003	0.003	44.127	0.004	0.004	0.000	0.000	0.000	0.000
183	A	193	PRO	0	0.061	0.022	46.047	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.006	0.000	47.377	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	VAL	0	-0.025	-0.022	41.371	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	LEU	0	0.008	0.003	43.195	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.032	-0.010	44.517	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	ARG	1	0.925	0.964	40.077	0.089	0.089	0.000	0.000	0.000	0.000
189	A	199	LEU	0	-0.046	-0.001	38.443	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	200	ASP	-1	-0.848	-0.916	37.515	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	201	PHE	0	-0.005	-0.008	37.879	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	202	SER	0	-0.047	-0.016	39.022	0.002	0.002	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.077	0.007	37.636	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-0.872	-0.928	36.337	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	205	ARG	1	0.799	0.887	31.782	0.130	0.130	0.000	0.000	0.000	0.000
196	A	206	SER	0	0.007	0.003	32.782	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	207	ILE	0	0.024	-0.003	31.778	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	208	THR	0	-0.033	-0.002	30.025	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.021	-0.019	27.771	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	210	TYR	0	0.036	0.010	26.828	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.902	-0.944	26.576	-0.151	-0.151	0.000	0.000	0.000	0.000
202	A	212	GLU	-1	-1.038	-1.019	22.295	-0.299	-0.299	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.063	0.013	22.585	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	214	MET	0	-0.041	-0.027	21.717	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.897	0.952	20.992	0.205	0.205	0.000	0.000	0.000	0.000
206	A	216	ARG	1	0.839	0.928	16.656	0.361	0.361	0.000	0.000	0.000	0.000
207	A	217	ARG	1	0.765	0.875	16.777	0.182	0.182	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.883	-0.940	14.669	-0.385	-0.385	0.000	0.000	0.000	0.000
209	A	219	ALA	0	-0.035	-0.008	17.338	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	220	PRO	0	0.010	0.033	14.531	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	221	LEU	0	0.039	0.010	13.621	0.066	0.066	0.000	0.000	0.000	0.000
212	A	222	PRO	0	0.057	0.046	12.210	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.017	-0.013	7.614	0.061	0.061	0.000	0.000	0.000	0.000
214	A	224	ALA	0	0.005	-0.013	9.388	0.097	0.097	0.000	0.000	0.000	0.000
215	A	225	GLY	0	-0.067	-0.032	9.702	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.841	-0.889	10.842	0.111	0.111	0.000	0.000	0.000	0.000
217	A	227	LEU	0	-0.045	-0.028	13.140	-0.068	-0.068	0.000	0.000	0.000	0.000
218	A	228	GLU	-1	-0.921	-0.954	15.782	0.169	0.169	0.000	0.000	0.000	0.000
219	A	229	HIS	0	-0.046	-0.015	15.921	-0.033	-0.033	0.000	0.000	0.000	0.000

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