FMO DATABASE

FMODB ID: N99VQ

Calculation Name: 4ABY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ABY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXF2

Base Structure: X-ray

Registration Date: 2023-06-21

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	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5071004.681019
FMO2-HF: Nuclear repulsion	4937990.435042
FMO2-HF: Total energy	-133014.245977
FMO2-MP2: Total energy	-133408.427722

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:32:PRO)

Summations of interaction energy for fragment #1(A:32: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.
-1.53	1.934	0.202	-1.217	-2.448	0.001

Interaction energy analysis for fragmet #1(A:32:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.023

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	34	LEU	0	-0.005	0.034	3.883	-2.026	-0.572	-0.012	-0.717	-0.725	0.002
4	A	35	SER	0	-0.029	-0.036	5.344	0.648	0.648	0.000	0.000	0.000	0.000
5	A	36	ARG	1	0.744	0.841	7.666	0.103	0.103	0.000	0.000	0.000	0.000
6	A	37	LEU	0	-0.013	-0.001	11.177	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	38	GLU	-1	-0.825	-0.903	13.742	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	39	ILE	0	-0.038	-0.023	17.215	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	40	ARG	1	0.882	0.929	20.313	0.100	0.100	0.000	0.000	0.000	0.000
10	A	41	ASN	0	-0.033	-0.038	23.842	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	42	LEU	0	0.027	0.025	21.774	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	43	ALA	0	0.047	0.017	25.770	0.009	0.009	0.000	0.000	0.000	0.000
13	A	44	THR	0	0.005	0.004	27.406	0.004	0.004	0.000	0.000	0.000	0.000
14	A	45	ILE	0	0.017	0.013	22.445	0.009	0.009	0.000	0.000	0.000	0.000
15	A	46	THR	0	-0.048	-0.056	26.511	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	47	GLN	0	-0.002	-0.029	21.998	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	48	LEU	0	-0.030	0.001	18.607	0.011	0.011	0.000	0.000	0.000	0.000
18	A	49	GLU	-1	-0.827	-0.891	17.984	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.016	-0.009	14.847	0.023	0.023	0.000	0.000	0.000	0.000
20	A	51	GLU	-1	-0.775	-0.882	12.457	0.102	0.102	0.000	0.000	0.000	0.000
21	A	52	LEU	0	-0.021	-0.005	10.868	0.014	0.014	0.000	0.000	0.000	0.000
22	A	53	GLY	0	0.007	-0.021	8.901	0.061	0.061	0.000	0.000	0.000	0.000
23	A	54	GLY	0	0.001	0.019	8.647	-0.175	-0.175	0.000	0.000	0.000	0.000
24	A	55	GLY	0	0.073	0.033	8.402	0.251	0.251	0.000	0.000	0.000	0.000
25	A	56	PHE	0	0.033	0.005	10.179	-0.133	-0.133	0.000	0.000	0.000	0.000
26	A	57	CYS	0	-0.084	-0.031	11.777	0.032	0.032	0.000	0.000	0.000	0.000
27	A	58	ALA	0	0.025	0.021	14.636	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	59	PHE	0	-0.029	-0.019	15.138	0.008	0.008	0.000	0.000	0.000	0.000
29	A	60	THR	0	0.021	0.004	20.273	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.058	0.030	24.024	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	62	GLU	-1	-0.811	-0.890	26.958	0.005	0.005	0.000	0.000	0.000	0.000
32	A	63	THR	0	0.013	-0.007	25.009	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	64	GLY	0	0.018	0.016	25.004	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	65	ALA	0	-0.004	-0.005	25.495	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	66	GLY	0	0.034	0.012	21.777	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	67	LYS	1	0.853	0.917	20.659	0.077	0.077	0.000	0.000	0.000	0.000
37	A	68	SER	0	-0.025	-0.029	21.108	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	69	ILE	0	-0.044	-0.020	17.578	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	70	ILE	0	0.005	0.002	15.285	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	71	VAL	0	-0.029	-0.007	16.380	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	72	ASP	-1	-0.834	-0.903	18.587	-0.127	-0.127	0.000	0.000	0.000	0.000
42	A	73	ALA	0	-0.011	-0.009	18.464	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.026	0.009	12.503	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	75	GLY	0	0.054	0.026	15.042	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	76	LEU	0	-0.086	-0.040	17.632	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.001	0.003	12.658	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	78	LEU	0	0.018	0.013	13.157	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	79	GLY	0	0.024	0.010	14.658	0.011	0.011	0.000	0.000	0.000	0.000
49	A	80	GLY	0	0.048	0.034	17.641	0.028	0.028	0.000	0.000	0.000	0.000
50	A	81	ARG	1	0.964	0.971	19.985	0.140	0.140	0.000	0.000	0.000	0.000
51	A	82	ALA	0	0.041	0.029	23.525	0.000	0.000	0.000	0.000	0.000	0.000
52	A	83	ASN	0	-0.051	-0.050	25.024	0.013	0.013	0.000	0.000	0.000	0.000
53	A	84	HIS	1	0.862	0.918	26.519	0.101	0.101	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.813	-0.877	29.132	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	86	LEU	0	0.001	0.003	23.055	0.005	0.005	0.000	0.000	0.000	0.000
56	A	87	ILE	0	-0.044	-0.018	26.997	0.001	0.001	0.000	0.000	0.000	0.000
57	A	88	ARG	1	0.874	0.955	28.803	0.034	0.034	0.000	0.000	0.000	0.000
58	A	89	SER	0	0.017	-0.005	30.526	0.000	0.000	0.000	0.000	0.000	0.000
59	A	90	GLY	0	-0.055	-0.033	33.846	0.003	0.003	0.000	0.000	0.000	0.000
60	A	91	GLU	-1	-0.792	-0.865	30.991	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	92	LYS	1	0.855	0.907	31.689	0.048	0.048	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.842	-0.906	26.721	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	94	LEU	0	-0.001	0.035	22.816	0.007	0.007	0.000	0.000	0.000	0.000
64	A	95	LEU	0	-0.036	-0.038	19.780	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	96	VAL	0	0.010	0.017	16.442	0.016	0.016	0.000	0.000	0.000	0.000
66	A	97	THR	0	0.016	-0.007	14.433	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.021	0.025	11.739	0.044	0.044	0.000	0.000	0.000	0.000
68	A	99	PHE	0	0.016	-0.001	9.277	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	100	TRP	0	-0.037	-0.035	3.878	0.476	1.110	0.004	-0.132	-0.506	0.000
70	A	109	ASP	-1	-0.837	-0.910	5.741	-1.113	-1.113	0.000	0.000	0.000	0.000
71	A	110	SER	0	-0.005	-0.001	7.738	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	111	ALA	0	0.037	0.031	10.114	0.006	0.006	0.000	0.000	0.000	0.000
73	A	112	SER	0	-0.006	-0.004	12.660	0.029	0.029	0.000	0.000	0.000	0.000
74	A	113	ARG	1	0.810	0.903	16.116	0.225	0.225	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.868	0.928	19.186	0.132	0.132	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.032	-0.012	22.777	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	116	SER	0	0.019	0.007	25.970	0.009	0.009	0.000	0.000	0.000	0.000
78	A	117	SER	0	0.049	0.003	29.507	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	118	ALA	0	-0.039	-0.005	32.816	0.003	0.003	0.000	0.000	0.000	0.000
80	A	119	GLY	0	0.013	0.017	32.320	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	120	ARG	1	0.928	0.950	29.535	0.085	0.085	0.000	0.000	0.000	0.000
82	A	121	GLY	0	0.071	0.013	25.749	0.003	0.003	0.000	0.000	0.000	0.000
83	A	122	ALA	0	-0.085	-0.032	22.852	0.010	0.010	0.000	0.000	0.000	0.000
84	A	123	ALA	0	0.033	0.027	18.640	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.883	0.930	17.215	0.196	0.196	0.000	0.000	0.000	0.000
86	A	125	LEU	0	0.047	0.030	12.032	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	126	SER	0	0.002	-0.012	10.642	0.030	0.030	0.000	0.000	0.000	0.000
88	A	127	GLY	0	0.017	0.026	13.324	0.038	0.038	0.000	0.000	0.000	0.000
89	A	128	GLU	-1	-0.928	-0.947	16.764	-0.198	-0.198	0.000	0.000	0.000	0.000
90	A	129	VAL	0	-0.076	-0.043	18.163	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	130	VAL	0	0.031	0.025	17.008	0.007	0.007	0.000	0.000	0.000	0.000
92	A	131	SER	0	-0.054	-0.061	20.329	0.011	0.011	0.000	0.000	0.000	0.000
93	A	132	VAL	0	-0.009	-0.033	19.482	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	133	ARG	1	0.812	0.897	18.669	0.233	0.233	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.715	-0.813	16.943	-0.263	-0.263	0.000	0.000	0.000	0.000
96	A	135	LEU	0	-0.042	-0.012	13.642	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	136	GLN	0	-0.025	-0.015	13.831	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.875	-0.914	13.851	-0.366	-0.366	0.000	0.000	0.000	0.000
99	A	138	TRP	0	-0.012	-0.002	7.938	-0.085	-0.085	0.000	0.000	0.000	0.000
100	A	139	ALA	0	0.006	0.005	9.365	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	140	GLN	0	0.023	-0.017	9.849	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	141	GLY	0	0.005	0.024	8.394	0.010	0.010	0.000	0.000	0.000	0.000
103	A	142	ARG	1	0.738	0.841	4.399	0.997	1.157	-0.001	-0.009	-0.149	0.000
104	A	143	LEU	0	-0.036	-0.030	6.454	-0.176	-0.176	0.000	0.000	0.000	0.000
105	A	144	THR	0	0.029	0.027	9.424	0.078	0.078	0.000	0.000	0.000	0.000
106	A	145	ILE	0	-0.037	-0.023	12.507	0.038	0.038	0.000	0.000	0.000	0.000
107	A	146	HIS	0	0.059	0.026	14.983	0.022	0.022	0.000	0.000	0.000	0.000
108	A	147	TRP	0	0.000	0.008	18.106	0.011	0.011	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.064	-0.062	20.855	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	149	HIS	0	-0.026	-0.015	17.044	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	150	SER	0	0.057	0.008	18.094	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	151	ALA	0	-0.046	-0.015	19.386	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	152	VAL	0	-0.017	-0.005	16.230	0.009	0.009	0.000	0.000	0.000	0.000
114	A	153	SER	0	0.005	0.003	14.372	0.003	0.003	0.000	0.000	0.000	0.000
115	A	154	LEU	0	0.020	-0.016	15.893	0.021	0.021	0.000	0.000	0.000	0.000
116	A	155	LEU	0	0.019	0.016	18.850	0.017	0.017	0.000	0.000	0.000	0.000
117	A	156	SER	0	0.005	0.034	19.695	0.024	0.024	0.000	0.000	0.000	0.000
118	A	157	PRO	0	0.042	-0.003	22.064	0.005	0.005	0.000	0.000	0.000	0.000
119	A	158	ALA	0	-0.031	-0.002	20.912	0.010	0.010	0.000	0.000	0.000	0.000
120	A	159	ASN	0	-0.035	-0.028	17.281	0.006	0.006	0.000	0.000	0.000	0.000
121	A	160	GLN	0	0.009	0.004	20.766	0.018	0.018	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.932	0.966	23.940	0.145	0.145	0.000	0.000	0.000	0.000
123	A	162	GLY	0	-0.011	-0.002	20.871	0.007	0.007	0.000	0.000	0.000	0.000
124	A	163	LEU	0	-0.051	-0.040	19.193	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	LEU	0	0.008	0.024	21.871	0.009	0.009	0.000	0.000	0.000	0.000
126	A	165	ASP	-1	-0.762	-0.874	23.600	-0.108	-0.108	0.000	0.000	0.000	0.000
127	A	166	ARG	1	0.771	0.882	16.590	0.175	0.175	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.865	0.932	21.692	0.058	0.058	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.018	0.000	24.619	0.010	0.010	0.000	0.000	0.000	0.000
130	A	169	THR	0	0.033	0.019	21.527	0.002	0.002	0.000	0.000	0.000	0.000
131	A	170	LYS	1	0.894	0.939	24.754	0.051	0.051	0.000	0.000	0.000	0.000
132	A	171	GLU	-1	-0.756	-0.867	27.792	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	172	ALA	0	0.051	0.030	25.738	0.000	0.000	0.000	0.000	0.000	0.000
134	A	173	GLN	0	-0.040	-0.030	23.267	0.003	0.003	0.000	0.000	0.000	0.000
135	A	174	ALA	0	-0.011	0.000	27.263	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	TYR	0	0.010	-0.011	30.086	0.004	0.004	0.000	0.000	0.000	0.000
137	A	176	ALA	0	0.019	0.010	27.343	0.001	0.001	0.000	0.000	0.000	0.000
138	A	177	ALA	0	-0.026	-0.012	29.317	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	ALA	0	0.018	0.010	31.214	0.003	0.003	0.000	0.000	0.000	0.000
140	A	179	HIS	0	-0.032	-0.023	31.615	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	ALA	0	-0.007	-0.001	30.501	0.001	0.001	0.000	0.000	0.000	0.000
142	A	181	ALA	0	0.047	0.018	32.592	0.002	0.002	0.000	0.000	0.000	0.000
143	A	182	TRP	0	0.020	0.011	35.845	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	ARG	1	0.867	0.923	34.249	0.079	0.079	0.000	0.000	0.000	0.000
145	A	184	GLU	-1	-0.830	-0.891	35.394	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	185	ALA	0	-0.043	-0.013	37.458	0.003	0.003	0.000	0.000	0.000	0.000
147	A	186	VAL	0	-0.022	-0.016	39.671	0.003	0.003	0.000	0.000	0.000	0.000
148	A	187	SER	0	0.034	0.040	38.243	0.002	0.002	0.000	0.000	0.000	0.000
149	A	188	ARG	1	0.763	0.858	38.873	0.062	0.062	0.000	0.000	0.000	0.000
150	A	189	LEU	0	-0.001	0.005	43.068	0.002	0.002	0.000	0.000	0.000	0.000
151	A	190	GLU	-1	-0.848	-0.928	40.473	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	191	ARG	1	0.827	0.904	38.868	0.066	0.066	0.000	0.000	0.000	0.000
153	A	192	LEU	0	-0.045	-0.005	45.500	0.003	0.003	0.000	0.000	0.000	0.000
154	A	360	LEU	0	0.005	-0.008	56.332	0.000	0.000	0.000	0.000	0.000	0.000
155	A	361	VAL	0	0.019	0.013	50.988	0.001	0.001	0.000	0.000	0.000	0.000
156	A	362	PRO	0	-0.024	-0.020	51.698	0.000	0.000	0.000	0.000	0.000	0.000
157	A	363	ARG	1	0.889	0.902	47.639	0.044	0.044	0.000	0.000	0.000	0.000
158	A	364	GLY	0	0.033	0.015	47.619	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	365	SER	0	-0.015	0.001	44.324	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	366	VAL	0	0.070	0.025	41.877	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	367	ASP	-1	-0.799	-0.859	43.248	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	368	ALA	0	-0.004	-0.003	44.958	0.000	0.000	0.000	0.000	0.000	0.000
163	A	369	LEU	0	-0.008	-0.013	38.707	0.000	0.000	0.000	0.000	0.000	0.000
164	A	370	HIS	0	0.001	0.003	40.025	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	371	ALA	0	0.016	0.009	41.317	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	372	GLU	-1	-0.800	-0.888	39.114	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	373	LEU	0	-0.037	0.002	34.801	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	374	LEU	0	0.011	0.010	37.153	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	375	LYS	1	0.818	0.894	39.038	0.044	0.044	0.000	0.000	0.000	0.000
170	A	376	VAL	0	-0.027	-0.023	33.767	0.001	0.001	0.000	0.000	0.000	0.000
171	A	377	GLY	0	0.041	0.016	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	378	GLN	0	-0.013	-0.015	35.256	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	379	ALA	0	-0.031	-0.005	35.762	0.001	0.001	0.000	0.000	0.000	0.000
174	A	380	LEU	0	-0.027	-0.013	28.861	0.001	0.001	0.000	0.000	0.000	0.000
175	A	381	ASP	-1	-0.770	-0.869	32.179	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	382	ALA	0	0.040	0.019	34.163	0.001	0.001	0.000	0.000	0.000	0.000
177	A	383	ALA	0	-0.058	-0.030	31.342	0.003	0.003	0.000	0.000	0.000	0.000
178	A	384	ARG	1	0.746	0.828	27.676	0.094	0.094	0.000	0.000	0.000	0.000
179	A	385	GLU	-1	-0.900	-0.957	31.143	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	386	ARG	1	0.727	0.851	30.129	0.050	0.050	0.000	0.000	0.000	0.000
181	A	387	GLU	-1	-0.828	-0.908	28.134	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	388	ALA	0	0.011	0.020	29.108	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	389	GLU	-1	-0.861	-0.934	29.914	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	390	PRO	0	-0.024	-0.024	29.281	0.003	0.003	0.000	0.000	0.000	0.000
185	A	391	LEU	0	-0.061	-0.011	23.150	0.003	0.003	0.000	0.000	0.000	0.000
186	A	392	VAL	0	0.044	0.023	26.328	0.000	0.000	0.000	0.000	0.000	0.000
187	A	393	ASP	-1	-0.867	-0.935	28.376	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	394	SER	0	-0.151	-0.078	24.800	0.004	0.004	0.000	0.000	0.000	0.000
189	A	395	LEU	0	0.016	0.008	21.813	0.004	0.004	0.000	0.000	0.000	0.000
190	A	396	LEU	0	0.016	-0.007	25.029	0.006	0.006	0.000	0.000	0.000	0.000
191	A	397	ALA	0	-0.035	-0.012	27.141	0.005	0.005	0.000	0.000	0.000	0.000
192	A	398	VAL	0	-0.042	-0.011	21.935	0.009	0.009	0.000	0.000	0.000	0.000
193	A	399	ILE	0	-0.003	-0.021	24.763	0.003	0.003	0.000	0.000	0.000	0.000
194	A	400	ARG	1	0.862	0.953	26.372	0.013	0.013	0.000	0.000	0.000	0.000
195	A	401	GLU	-1	-0.881	-0.944	27.305	0.021	0.021	0.000	0.000	0.000	0.000
196	A	402	LEU	0	-0.077	-0.036	22.176	0.007	0.007	0.000	0.000	0.000	0.000
197	A	403	GLY	0	-0.015	-0.021	26.875	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	404	MET	0	-0.032	0.007	26.353	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	405	PRO	0	0.037	0.006	31.511	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	406	HIS	0	-0.022	-0.024	33.703	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	407	ALA	0	0.008	0.028	30.697	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	408	ARG	1	0.872	0.930	32.774	0.027	0.027	0.000	0.000	0.000	0.000
203	A	409	MET	0	-0.006	-0.011	25.613	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	410	GLU	-1	-0.807	-0.880	31.063	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	411	PHE	0	0.002	-0.012	24.838	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	412	ALA	0	0.014	0.022	30.741	0.004	0.004	0.000	0.000	0.000	0.000
207	A	413	LEU	0	0.011	0.005	32.125	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	414	SER	0	-0.017	-0.015	34.127	0.005	0.005	0.000	0.000	0.000	0.000
209	A	415	ALA	0	-0.012	-0.005	35.480	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	416	LEU	0	-0.039	-0.015	33.237	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	417	ALA	0	-0.021	0.001	37.845	0.004	0.004	0.000	0.000	0.000	0.000
212	A	418	GLU	-1	-0.931	-0.977	38.154	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	419	PRO	0	-0.035	-0.026	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	420	ALA	0	0.084	0.067	31.390	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	421	ALA	0	-0.034	-0.022	29.004	0.002	0.002	0.000	0.000	0.000	0.000
216	A	422	TYR	0	-0.072	-0.065	27.007	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	423	GLY	0	0.042	0.016	28.797	0.000	0.000	0.000	0.000	0.000	0.000
218	A	424	LEU	0	0.001	0.005	32.075	0.000	0.000	0.000	0.000	0.000	0.000
219	A	425	SER	0	-0.016	-0.010	33.849	0.004	0.004	0.000	0.000	0.000	0.000
220	A	426	ASP	-1	-0.828	-0.882	29.339	-0.118	-0.118	0.000	0.000	0.000	0.000
221	A	427	VAL	0	-0.045	-0.029	28.025	0.007	0.007	0.000	0.000	0.000	0.000
222	A	428	LEU	0	-0.008	0.003	28.118	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	429	LEU	0	-0.024	-0.020	24.429	0.006	0.006	0.000	0.000	0.000	0.000
224	A	430	ARG	1	0.789	0.875	28.419	0.050	0.050	0.000	0.000	0.000	0.000
225	A	431	PHE	0	0.021	-0.023	28.916	0.003	0.003	0.000	0.000	0.000	0.000
226	A	432	SER	0	-0.019	-0.006	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	433	ALA	0	0.053	0.036	31.224	0.002	0.002	0.000	0.000	0.000	0.000
228	A	434	ASN	0	-0.063	-0.050	32.703	0.009	0.009	0.000	0.000	0.000	0.000
229	A	435	PRO	0	0.008	-0.006	36.355	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	436	GLY	0	-0.043	-0.017	39.263	0.000	0.000	0.000	0.000	0.000	0.000
231	A	437	GLU	-1	-0.796	-0.871	35.136	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	438	GLU	-1	-0.932	-0.966	38.198	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	439	LEU	0	-0.058	-0.015	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	440	GLY	0	0.051	0.026	33.621	0.000	0.000	0.000	0.000	0.000	0.000
235	A	441	PRO	0	0.015	0.003	29.880	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	442	LEU	0	0.014	0.002	24.648	0.002	0.002	0.000	0.000	0.000	0.000
237	A	443	SER	0	-0.091	-0.065	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	444	ASP	-1	-0.878	-0.919	28.022	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	445	VAL	0	-0.052	-0.016	27.651	0.006	0.006	0.000	0.000	0.000	0.000
240	A	446	ALA	0	0.006	0.013	30.976	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	447	SER	0	-0.063	-0.040	28.862	0.002	0.002	0.000	0.000	0.000	0.000
242	A	448	GLY	0	0.076	0.023	26.130	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	449	GLY	0	-0.004	-0.016	24.461	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	450	GLU	-1	-0.888	-0.959	24.811	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	451	LEU	0	0.016	0.021	22.614	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	452	SER	0	-0.033	-0.042	20.644	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	453	ARG	1	0.873	0.938	20.396	0.017	0.017	0.000	0.000	0.000	0.000
248	A	454	VAL	0	0.019	0.016	22.198	0.006	0.006	0.000	0.000	0.000	0.000
249	A	455	MET	0	-0.036	-0.020	18.349	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	456	LEU	0	-0.017	0.009	16.716	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	457	ALA	0	0.025	0.007	17.895	0.008	0.008	0.000	0.000	0.000	0.000
252	A	458	VAL	0	0.018	0.000	18.188	0.004	0.004	0.000	0.000	0.000	0.000
253	A	459	SER	0	-0.043	-0.033	13.994	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	460	THR	0	-0.077	-0.041	14.794	0.004	0.004	0.000	0.000	0.000	0.000
255	A	461	VAL	0	-0.025	0.000	16.806	0.020	0.020	0.000	0.000	0.000	0.000
256	A	462	LEU	0	-0.011	-0.004	17.858	0.001	0.001	0.000	0.000	0.000	0.000
257	A	463	GLY	0	0.003	0.022	13.588	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	464	ALA	0	0.025	0.007	10.240	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	465	ASP	-1	-0.790	-0.868	10.942	-0.534	-0.534	0.000	0.000	0.000	0.000
260	A	466	THR	0	-0.029	-0.024	7.335	-0.135	-0.135	0.000	0.000	0.000	0.000
261	A	467	PRO	0	-0.059	-0.003	2.917	-0.913	0.239	0.212	-0.346	-1.018	-0.001
262	A	468	SER	0	-0.009	-0.026	4.610	0.539	0.603	-0.001	-0.013	-0.050	0.000
263	A	469	VAL	0	-0.026	-0.001	7.312	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	470	VAL	0	-0.008	-0.003	10.850	0.101	0.101	0.000	0.000	0.000	0.000
265	A	471	PHE	0	0.031	0.011	13.995	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	472	ASP	-1	-0.726	-0.836	17.750	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	473	GLU	-1	-0.803	-0.888	20.946	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	474	VAL	0	0.023	0.014	20.243	0.006	0.006	0.000	0.000	0.000	0.000
269	A	475	ASP	-1	-0.753	-0.870	23.076	0.025	0.025	0.000	0.000	0.000	0.000
270	A	476	ALA	0	-0.020	-0.001	25.660	0.004	0.004	0.000	0.000	0.000	0.000
271	A	477	GLY	0	-0.004	0.004	28.428	0.001	0.001	0.000	0.000	0.000	0.000
272	A	478	ILE	0	-0.039	-0.011	25.948	0.000	0.000	0.000	0.000	0.000	0.000
273	A	479	GLY	0	0.061	0.019	30.549	0.002	0.002	0.000	0.000	0.000	0.000
274	A	480	GLY	0	-0.003	-0.006	31.254	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	481	ALA	0	0.041	0.015	30.000	0.005	0.005	0.000	0.000	0.000	0.000
276	A	482	ALA	0	0.077	0.046	28.584	0.005	0.005	0.000	0.000	0.000	0.000
277	A	483	ALA	0	-0.012	0.003	26.376	0.000	0.000	0.000	0.000	0.000	0.000
278	A	484	ILE	0	0.017	-0.001	25.064	0.009	0.009	0.000	0.000	0.000	0.000
279	A	485	ALA	0	0.009	0.018	24.496	0.012	0.012	0.000	0.000	0.000	0.000
280	A	486	VAL	0	0.017	-0.002	21.270	0.005	0.005	0.000	0.000	0.000	0.000
281	A	487	ALA	0	0.002	0.004	20.525	0.008	0.008	0.000	0.000	0.000	0.000
282	A	488	GLU	-1	-0.833	-0.901	19.821	0.176	0.176	0.000	0.000	0.000	0.000
283	A	489	GLN	0	0.036	0.034	19.185	0.019	0.019	0.000	0.000	0.000	0.000
284	A	490	LEU	0	0.017	0.002	16.046	0.002	0.002	0.000	0.000	0.000	0.000
285	A	491	SER	0	0.009	0.009	14.866	0.041	0.041	0.000	0.000	0.000	0.000
286	A	492	ARG	1	0.865	0.924	14.857	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	493	LEU	0	-0.044	-0.007	11.602	0.010	0.010	0.000	0.000	0.000	0.000
288	A	494	ALA	0	-0.024	-0.014	10.776	0.048	0.048	0.000	0.000	0.000	0.000
289	A	495	ASP	-1	-0.930	-0.954	10.292	0.599	0.599	0.000	0.000	0.000	0.000
290	A	496	THR	0	-0.125	-0.062	8.809	0.017	0.017	0.000	0.000	0.000	0.000
291	A	497	ARG	1	0.830	0.901	6.197	0.488	0.488	0.000	0.000	0.000	0.000
292	A	498	GLN	0	0.039	0.045	6.126	-0.145	-0.145	0.000	0.000	0.000	0.000
293	A	499	VAL	0	-0.039	-0.016	7.824	-0.314	-0.314	0.000	0.000	0.000	0.000
294	A	500	LEU	0	-0.009	0.000	11.108	0.069	0.069	0.000	0.000	0.000	0.000
295	A	501	VAL	0	0.030	0.002	13.744	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	502	VAL	0	-0.031	-0.017	17.487	0.022	0.022	0.000	0.000	0.000	0.000
297	A	503	THR	0	-0.081	-0.057	20.858	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	504	HIS	0	-0.030	-0.038	23.504	0.008	0.008	0.000	0.000	0.000	0.000
299	A	505	LEU	0	0.001	0.019	26.242	0.005	0.005	0.000	0.000	0.000	0.000
300	A	506	ALA	0	0.050	0.017	25.609	0.009	0.009	0.000	0.000	0.000	0.000
301	A	507	GLN	0	0.020	0.002	25.870	0.009	0.009	0.000	0.000	0.000	0.000
302	A	508	ILE	0	-0.013	-0.008	20.686	0.015	0.015	0.000	0.000	0.000	0.000
303	A	509	ALA	0	0.000	0.001	21.037	0.019	0.019	0.000	0.000	0.000	0.000
304	A	510	ALA	0	0.007	0.010	21.699	0.023	0.023	0.000	0.000	0.000	0.000
305	A	511	ARG	1	0.871	0.906	19.826	-0.161	-0.161	0.000	0.000	0.000	0.000
306	A	512	ALA	0	-0.035	0.004	17.157	0.029	0.029	0.000	0.000	0.000	0.000
307	A	513	HIS	0	0.065	0.029	13.158	0.033	0.033	0.000	0.000	0.000	0.000
308	A	514	HIS	0	-0.012	-0.001	13.333	-0.054	-0.054	0.000	0.000	0.000	0.000
309	A	515	HIS	0	0.049	0.008	16.649	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	516	TYR	0	-0.001	-0.010	14.824	0.014	0.014	0.000	0.000	0.000	0.000
311	A	517	LYS	1	0.878	0.951	20.311	-0.091	-0.091	0.000	0.000	0.000	0.000
312	A	518	VAL	0	-0.008	-0.011	22.082	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	519	GLU	-1	-0.810	-0.888	24.534	0.069	0.069	0.000	0.000	0.000	0.000
314	A	520	LYS	1	0.801	0.868	27.792	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	521	GLN	0	0.004	0.010	28.259	0.004	0.004	0.000	0.000	0.000	0.000
316	A	522	VAL	0	-0.020	-0.021	32.163	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	523	GLU	-1	-0.818	-0.881	30.119	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	524	ASP	-1	-0.931	-0.970	34.135	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	525	GLY	0	-0.013	0.001	36.959	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	526	ARG	1	0.906	0.958	35.188	0.023	0.023	0.000	0.000	0.000	0.000
321	A	527	THR	0	0.012	0.004	33.506	0.002	0.002	0.000	0.000	0.000	0.000
322	A	528	VAL	0	-0.059	-0.031	28.971	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	529	SER	0	-0.007	-0.022	25.690	0.008	0.008	0.000	0.000	0.000	0.000
324	A	530	HIS	0	-0.006	0.008	25.042	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	531	VAL	0	-0.001	-0.007	19.329	0.000	0.000	0.000	0.000	0.000	0.000
326	A	532	ARG	1	0.743	0.842	20.864	-0.093	-0.093	0.000	0.000	0.000	0.000
327	A	533	LEU	0	0.025	0.006	16.595	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	534	LEU	0	-0.048	-0.007	20.589	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	535	THR	0	-0.040	-0.034	22.630	0.021	0.021	0.000	0.000	0.000	0.000
330	A	536	GLY	0	0.043	0.010	24.115	0.019	0.019	0.000	0.000	0.000	0.000
331	A	537	ASP	-1	-0.912	-0.941	25.995	0.126	0.126	0.000	0.000	0.000	0.000
332	A	538	GLU	-1	-0.753	-0.857	26.717	0.112	0.112	0.000	0.000	0.000	0.000
333	A	539	ARG	1	0.815	0.896	20.098	-0.229	-0.229	0.000	0.000	0.000	0.000
334	A	540	LEU	0	0.005	0.003	26.403	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	541	GLU	-1	-0.961	-0.979	29.253	0.071	0.071	0.000	0.000	0.000	0.000
336	A	542	GLU	-1	-0.765	-0.849	26.619	0.061	0.061	0.000	0.000	0.000	0.000
337	A	543	ILE	0	-0.015	-0.010	24.724	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	544	ALA	0	0.011	0.004	28.768	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	545	ARG	1	0.814	0.887	29.550	-0.062	-0.062	0.000	0.000	0.000	0.000
340	A	546	MET	0	-0.110	-0.050	25.545	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	547	LEU	0	-0.027	0.003	30.971	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	548	SER	0	-0.009	-0.026	33.500	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	549	GLY	0	-0.030	0.002	35.309	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	550	ASN	0	-0.049	-0.051	36.088	0.002	0.002	0.000	0.000	0.000	0.000
345	A	551	THR	0	0.052	0.053	34.747	0.000	0.000	0.000	0.000	0.000	0.000
346	A	552	SER	0	-0.013	-0.020	37.001	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	553	GLU	-1	-0.925	-0.953	38.107	0.061	0.061	0.000	0.000	0.000	0.000
348	A	554	ALA	0	0.078	0.027	38.330	0.004	0.004	0.000	0.000	0.000	0.000
349	A	555	ALA	0	-0.005	0.007	35.556	0.002	0.002	0.000	0.000	0.000	0.000
350	A	556	LEU	0	-0.014	-0.017	33.648	0.005	0.005	0.000	0.000	0.000	0.000
351	A	557	GLU	-1	-0.972	-0.985	33.665	0.075	0.075	0.000	0.000	0.000	0.000
352	A	558	HIS	0	0.041	0.010	32.257	0.009	0.009	0.000	0.000	0.000	0.000
353	A	559	ALA	0	0.016	-0.004	30.178	0.006	0.006	0.000	0.000	0.000	0.000
354	A	560	ARG	1	0.923	0.957	29.100	-0.083	-0.083	0.000	0.000	0.000	0.000
355	A	561	GLU	-1	-0.939	-0.956	29.302	0.094	0.094	0.000	0.000	0.000	0.000
356	A	562	LEU	0	-0.081	-0.039	27.175	0.006	0.006	0.000	0.000	0.000	0.000
357	A	563	LEU	0	-0.057	-0.024	24.047	0.010	0.010	0.000	0.000	0.000	0.000
358	A	564	ALA	0	-0.064	-0.008	24.712	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:PRO)