FMO DATABASE

FMODB ID: 8558Y

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	OptHSide
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	-5066331.730357
FMO2-HF: Nuclear repulsion	4933318.678271
FMO2-HF: Total energy	-133013.052086
FMO2-MP2: Total energy	-133407.199169

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.
-1.891	2.042	0.137	-1.451	-2.621	0.002

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 : 0.032 / q_NPA : -0.008

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	0.008	0.016	3.766	-1.433	0.421	-0.015	-0.932	-0.907	0.003
4	A	35	SER	0	-0.050	-0.047	5.824	0.432	0.432	0.000	0.000	0.000	0.000
5	A	36	ARG	1	0.787	0.873	7.741	0.136	0.136	0.000	0.000	0.000	0.000
6	A	37	LEU	0	-0.023	-0.007	11.165	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	38	GLU	-1	-0.834	-0.908	13.835	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	39	ILE	0	-0.032	-0.014	17.129	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	40	ARG	1	0.902	0.945	20.134	0.130	0.130	0.000	0.000	0.000	0.000
10	A	41	ASN	0	-0.040	-0.045	23.565	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	42	LEU	0	0.032	0.020	21.370	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	43	ALA	0	0.044	0.023	25.361	0.005	0.005	0.000	0.000	0.000	0.000
13	A	44	THR	0	-0.014	-0.009	27.445	0.007	0.007	0.000	0.000	0.000	0.000
14	A	45	ILE	0	0.024	0.009	22.237	0.010	0.010	0.000	0.000	0.000	0.000
15	A	46	THR	0	-0.056	-0.053	26.192	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	47	GLN	0	0.011	-0.017	22.142	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	48	LEU	0	-0.017	0.004	18.474	0.010	0.010	0.000	0.000	0.000	0.000
18	A	49	GLU	-1	-0.833	-0.898	17.876	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.020	-0.012	14.964	0.028	0.028	0.000	0.000	0.000	0.000
20	A	51	GLU	-1	-0.822	-0.909	12.213	0.056	0.056	0.000	0.000	0.000	0.000
21	A	52	LEU	0	-0.031	-0.010	11.224	0.043	0.043	0.000	0.000	0.000	0.000
22	A	53	GLY	0	0.005	-0.022	8.941	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	54	GLY	0	-0.037	-0.026	7.868	0.011	0.011	0.000	0.000	0.000	0.000
24	A	55	GLY	0	0.071	0.046	7.699	0.018	0.018	0.000	0.000	0.000	0.000
25	A	56	PHE	0	0.034	-0.002	10.003	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	57	CYS	0	-0.080	-0.020	11.441	0.059	0.059	0.000	0.000	0.000	0.000
27	A	58	ALA	0	0.029	0.021	14.281	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	59	PHE	0	-0.011	-0.007	14.856	0.018	0.018	0.000	0.000	0.000	0.000
29	A	60	THR	0	0.019	0.011	19.990	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.038	0.020	23.698	0.000	0.000	0.000	0.000	0.000	0.000
31	A	62	GLU	-1	-0.832	-0.888	26.572	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	63	THR	0	0.060	0.007	24.770	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	64	GLY	0	0.036	0.024	24.563	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	65	ALA	0	0.001	-0.004	25.422	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	66	GLY	0	0.041	0.016	21.620	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	67	LYS	1	0.870	0.942	20.436	0.161	0.161	0.000	0.000	0.000	0.000
37	A	68	SER	0	-0.013	-0.002	21.143	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	69	ILE	0	-0.039	-0.012	17.344	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	70	ILE	0	0.000	-0.007	14.822	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	71	VAL	0	-0.034	-0.012	16.614	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	72	ASP	-1	-0.875	-0.954	18.869	-0.210	-0.210	0.000	0.000	0.000	0.000
42	A	73	ALA	0	-0.020	-0.014	17.913	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.010	0.005	12.580	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	75	GLY	0	0.057	0.039	15.031	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	76	LEU	0	-0.075	-0.043	17.546	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	77	LEU	0	-0.016	-0.001	12.230	0.010	0.010	0.000	0.000	0.000	0.000
47	A	78	LEU	0	0.041	0.026	12.909	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	79	GLY	0	0.002	0.000	14.775	0.019	0.019	0.000	0.000	0.000	0.000
49	A	80	GLY	0	0.025	0.026	17.815	0.033	0.033	0.000	0.000	0.000	0.000
50	A	81	ARG	1	0.973	0.978	20.246	0.194	0.194	0.000	0.000	0.000	0.000
51	A	82	ALA	0	0.028	0.015	23.174	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	83	ASN	0	-0.026	-0.019	24.925	0.020	0.020	0.000	0.000	0.000	0.000
53	A	84	HIS	1	0.888	0.926	26.673	0.132	0.132	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.812	-0.885	29.124	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.025	-0.018	22.951	0.004	0.004	0.000	0.000	0.000	0.000
56	A	87	ILE	0	-0.049	-0.020	26.793	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	88	ARG	1	0.895	0.974	28.344	0.078	0.078	0.000	0.000	0.000	0.000
58	A	89	SER	0	0.044	0.017	30.040	0.004	0.004	0.000	0.000	0.000	0.000
59	A	90	GLY	0	-0.028	-0.005	33.758	0.001	0.001	0.000	0.000	0.000	0.000
60	A	91	GLU	-1	-0.820	-0.891	30.562	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	92	LYS	1	0.877	0.926	31.627	0.066	0.066	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.847	-0.914	26.692	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	94	LEU	0	0.012	0.037	22.458	0.007	0.007	0.000	0.000	0.000	0.000
64	A	95	LEU	0	-0.039	-0.038	19.618	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	96	VAL	0	0.013	0.010	16.068	0.011	0.011	0.000	0.000	0.000	0.000
66	A	97	THR	0	0.021	0.004	13.973	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.010	0.025	11.677	0.028	0.028	0.000	0.000	0.000	0.000
68	A	99	PHE	0	0.013	-0.003	9.119	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	100	TRP	0	-0.027	-0.018	3.595	0.478	1.283	0.015	-0.205	-0.616	0.000
70	A	109	ASP	-1	-0.859	-0.918	5.723	-0.812	-0.812	0.000	0.000	0.000	0.000
71	A	110	SER	0	-0.002	-0.013	7.854	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	111	ALA	0	0.019	0.028	10.371	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	112	SER	0	-0.007	-0.011	12.585	0.023	0.023	0.000	0.000	0.000	0.000
74	A	113	ARG	1	0.842	0.918	16.083	0.280	0.280	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.876	0.935	19.020	0.147	0.147	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.015	0.003	22.584	0.002	0.002	0.000	0.000	0.000	0.000
77	A	116	SER	0	0.023	0.005	25.520	0.012	0.012	0.000	0.000	0.000	0.000
78	A	117	SER	0	0.044	0.000	29.019	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	118	ALA	0	-0.065	-0.020	32.156	0.004	0.004	0.000	0.000	0.000	0.000
80	A	119	GLY	0	0.036	0.016	31.705	0.004	0.004	0.000	0.000	0.000	0.000
81	A	120	ARG	1	0.897	0.946	29.362	0.101	0.101	0.000	0.000	0.000	0.000
82	A	121	GLY	0	0.018	-0.003	25.558	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	122	ALA	0	-0.071	-0.038	22.897	0.010	0.010	0.000	0.000	0.000	0.000
84	A	123	ALA	0	0.034	0.034	18.155	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.861	0.920	17.096	0.194	0.194	0.000	0.000	0.000	0.000
86	A	125	LEU	0	0.042	0.030	11.888	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	126	SER	0	0.025	0.001	10.775	0.023	0.023	0.000	0.000	0.000	0.000
88	A	127	GLY	0	-0.010	0.005	13.368	0.039	0.039	0.000	0.000	0.000	0.000
89	A	128	GLU	-1	-0.907	-0.939	16.535	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	129	VAL	0	-0.072	-0.045	18.160	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	130	VAL	0	0.034	0.035	16.762	0.009	0.009	0.000	0.000	0.000	0.000
92	A	131	SER	0	-0.053	-0.062	20.058	0.008	0.008	0.000	0.000	0.000	0.000
93	A	132	VAL	0	0.005	-0.028	19.180	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	133	ARG	1	0.843	0.916	18.608	0.237	0.237	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.749	-0.844	16.974	-0.267	-0.267	0.000	0.000	0.000	0.000
96	A	135	LEU	0	-0.037	-0.012	13.551	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	136	GLN	0	-0.030	-0.015	13.723	-0.062	-0.062	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.891	-0.929	13.944	-0.386	-0.386	0.000	0.000	0.000	0.000
99	A	138	TRP	0	-0.032	-0.003	7.569	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	139	ALA	0	0.032	0.004	9.411	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	140	GLN	0	-0.008	-0.008	9.902	-0.094	-0.094	0.000	0.000	0.000	0.000
102	A	141	GLY	0	0.016	0.030	8.605	0.034	0.034	0.000	0.000	0.000	0.000
103	A	142	ARG	1	0.784	0.874	4.075	1.076	1.269	-0.001	-0.016	-0.176	0.000
104	A	143	LEU	0	-0.006	-0.020	6.596	-0.183	-0.183	0.000	0.000	0.000	0.000
105	A	144	THR	0	0.065	0.053	9.687	0.046	0.046	0.000	0.000	0.000	0.000
106	A	145	ILE	0	-0.015	-0.003	12.719	0.018	0.018	0.000	0.000	0.000	0.000
107	A	146	HIS	0	0.044	0.014	15.420	0.044	0.044	0.000	0.000	0.000	0.000
108	A	147	TRP	0	-0.024	0.009	18.474	0.014	0.014	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.052	-0.056	20.600	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	149	HIS	0	-0.045	-0.033	17.252	0.001	0.001	0.000	0.000	0.000	0.000
111	A	150	SER	0	0.072	0.023	18.025	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	151	ALA	0	-0.030	-0.005	19.856	0.002	0.002	0.000	0.000	0.000	0.000
113	A	152	VAL	0	-0.023	-0.012	16.774	0.019	0.019	0.000	0.000	0.000	0.000
114	A	153	SER	0	0.000	0.010	14.927	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	154	LEU	0	0.056	0.015	15.863	0.011	0.011	0.000	0.000	0.000	0.000
116	A	155	LEU	0	-0.003	-0.003	19.212	0.025	0.025	0.000	0.000	0.000	0.000
117	A	156	SER	0	0.003	0.033	20.132	0.029	0.029	0.000	0.000	0.000	0.000
118	A	157	PRO	0	0.064	0.006	22.660	0.003	0.003	0.000	0.000	0.000	0.000
119	A	158	ALA	0	-0.048	-0.021	21.635	0.011	0.011	0.000	0.000	0.000	0.000
120	A	159	ASN	0	-0.006	-0.024	17.395	0.021	0.021	0.000	0.000	0.000	0.000
121	A	160	GLN	0	0.005	0.016	20.644	0.016	0.016	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.999	1.007	23.487	0.169	0.169	0.000	0.000	0.000	0.000
123	A	162	GLY	0	-0.009	0.002	20.668	0.009	0.009	0.000	0.000	0.000	0.000
124	A	163	LEU	0	-0.051	-0.035	18.996	0.005	0.005	0.000	0.000	0.000	0.000
125	A	164	LEU	0	0.010	0.024	21.532	0.010	0.010	0.000	0.000	0.000	0.000
126	A	165	ASP	-1	-0.743	-0.861	23.766	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	166	ARG	1	0.798	0.909	16.164	0.233	0.233	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.935	0.968	21.717	0.097	0.097	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.002	0.010	24.276	0.013	0.013	0.000	0.000	0.000	0.000
130	A	169	THR	0	0.040	0.017	21.722	0.003	0.003	0.000	0.000	0.000	0.000
131	A	170	LYS	1	0.877	0.939	25.011	0.053	0.053	0.000	0.000	0.000	0.000
132	A	171	GLU	-1	-0.747	-0.871	28.196	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	172	ALA	0	0.050	0.032	25.961	0.000	0.000	0.000	0.000	0.000	0.000
134	A	173	GLN	0	-0.046	-0.037	23.271	0.005	0.005	0.000	0.000	0.000	0.000
135	A	174	ALA	0	-0.014	0.000	27.739	0.003	0.003	0.000	0.000	0.000	0.000
136	A	175	TYR	0	0.004	-0.009	30.464	0.006	0.006	0.000	0.000	0.000	0.000
137	A	176	ALA	0	0.012	0.011	27.651	0.002	0.002	0.000	0.000	0.000	0.000
138	A	177	ALA	0	-0.015	-0.002	29.611	0.001	0.001	0.000	0.000	0.000	0.000
139	A	178	ALA	0	0.029	0.015	31.456	0.003	0.003	0.000	0.000	0.000	0.000
140	A	179	HIS	0	-0.030	-0.033	31.893	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	ALA	0	-0.012	-0.011	30.663	0.001	0.001	0.000	0.000	0.000	0.000
142	A	181	ALA	0	0.032	0.012	32.772	0.002	0.002	0.000	0.000	0.000	0.000
143	A	182	TRP	0	0.038	0.008	35.934	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	ARG	1	0.930	0.971	34.003	0.079	0.079	0.000	0.000	0.000	0.000
145	A	184	GLU	-1	-0.861	-0.907	35.500	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	185	ALA	0	-0.044	-0.020	37.821	0.003	0.003	0.000	0.000	0.000	0.000
147	A	186	VAL	0	-0.013	-0.006	39.623	0.002	0.002	0.000	0.000	0.000	0.000
148	A	187	SER	0	0.031	0.042	38.187	0.002	0.002	0.000	0.000	0.000	0.000
149	A	188	ARG	1	0.820	0.876	38.565	0.054	0.054	0.000	0.000	0.000	0.000
150	A	189	LEU	0	-0.010	-0.004	42.948	0.002	0.002	0.000	0.000	0.000	0.000
151	A	190	GLU	-1	-0.915	-0.963	41.201	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	191	ARG	1	0.807	0.907	38.616	0.058	0.058	0.000	0.000	0.000	0.000
153	A	192	LEU	0	-0.039	0.002	45.512	0.002	0.002	0.000	0.000	0.000	0.000
154	A	360	LEU	0	-0.003	-0.009	56.727	0.000	0.000	0.000	0.000	0.000	0.000
155	A	361	VAL	0	0.017	0.007	51.388	0.001	0.001	0.000	0.000	0.000	0.000
156	A	362	PRO	0	-0.015	-0.010	51.936	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	363	ARG	1	0.899	0.908	47.463	0.044	0.044	0.000	0.000	0.000	0.000
158	A	364	GLY	0	0.010	0.003	48.327	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	365	SER	0	-0.009	-0.001	44.421	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	366	VAL	0	0.058	0.012	42.304	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	367	ASP	-1	-0.778	-0.851	43.785	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	368	ALA	0	-0.012	0.001	45.492	0.000	0.000	0.000	0.000	0.000	0.000
163	A	369	LEU	0	-0.011	-0.018	39.088	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	370	HIS	0	-0.003	0.003	40.450	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	371	ALA	0	0.033	0.021	41.861	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	372	GLU	-1	-0.801	-0.893	39.334	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	373	LEU	0	-0.035	0.011	35.265	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	374	LEU	0	0.023	0.014	37.535	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	375	LYS	1	0.826	0.905	39.535	0.043	0.043	0.000	0.000	0.000	0.000
170	A	376	VAL	0	-0.041	-0.036	34.252	0.000	0.000	0.000	0.000	0.000	0.000
171	A	377	GLY	0	0.026	0.002	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	378	GLN	0	-0.013	-0.014	35.371	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	379	ALA	0	-0.032	-0.009	35.712	0.001	0.001	0.000	0.000	0.000	0.000
174	A	380	LEU	0	-0.033	-0.015	28.979	0.000	0.000	0.000	0.000	0.000	0.000
175	A	381	ASP	-1	-0.764	-0.865	32.369	-0.087	-0.087	0.000	0.000	0.000	0.000
176	A	382	ALA	0	0.028	0.020	34.396	0.000	0.000	0.000	0.000	0.000	0.000
177	A	383	ALA	0	-0.042	-0.025	31.175	0.002	0.002	0.000	0.000	0.000	0.000
178	A	384	ARG	1	0.729	0.826	27.911	0.106	0.106	0.000	0.000	0.000	0.000
179	A	385	GLU	-1	-0.893	-0.961	31.003	-0.065	-0.065	0.000	0.000	0.000	0.000
180	A	386	ARG	1	0.721	0.857	30.505	0.059	0.059	0.000	0.000	0.000	0.000
181	A	387	GLU	-1	-0.890	-0.943	28.073	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	388	ALA	0	0.001	0.004	28.727	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	389	GLU	-1	-0.876	-0.936	29.603	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	390	PRO	0	0.015	0.003	29.088	0.000	0.000	0.000	0.000	0.000	0.000
185	A	391	LEU	0	-0.069	-0.021	23.074	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	392	VAL	0	0.041	0.008	26.253	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	393	ASP	-1	-0.875	-0.939	28.514	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	394	SER	0	-0.157	-0.074	24.973	0.001	0.001	0.000	0.000	0.000	0.000
189	A	395	LEU	0	-0.008	-0.009	21.927	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	396	LEU	0	-0.005	-0.009	25.313	0.000	0.000	0.000	0.000	0.000	0.000
191	A	397	ALA	0	-0.027	0.000	27.308	0.004	0.004	0.000	0.000	0.000	0.000
192	A	398	VAL	0	0.002	0.007	22.392	0.005	0.005	0.000	0.000	0.000	0.000
193	A	399	ILE	0	0.021	-0.008	25.141	0.001	0.001	0.000	0.000	0.000	0.000
194	A	400	ARG	1	0.849	0.938	26.835	0.057	0.057	0.000	0.000	0.000	0.000
195	A	401	GLU	-1	-0.917	-0.951	27.417	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	402	LEU	0	-0.102	-0.061	22.760	0.002	0.002	0.000	0.000	0.000	0.000
197	A	403	GLY	0	-0.004	-0.016	27.430	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	404	MET	0	-0.010	0.009	26.560	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	405	PRO	0	0.019	0.006	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	406	HIS	0	-0.035	-0.027	34.144	0.002	0.002	0.000	0.000	0.000	0.000
201	A	407	ALA	0	0.022	0.039	31.080	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	408	ARG	1	0.896	0.942	33.132	0.061	0.061	0.000	0.000	0.000	0.000
203	A	409	MET	0	-0.018	-0.008	25.691	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	410	GLU	-1	-0.814	-0.887	31.145	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	411	PHE	0	-0.003	-0.015	24.539	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	412	ALA	0	0.001	0.008	30.631	0.007	0.007	0.000	0.000	0.000	0.000
207	A	413	LEU	0	0.002	0.002	31.610	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	414	SER	0	-0.003	-0.003	33.918	0.006	0.006	0.000	0.000	0.000	0.000
209	A	415	ALA	0	0.012	0.009	35.416	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	416	LEU	0	-0.045	-0.012	33.065	0.000	0.000	0.000	0.000	0.000	0.000
211	A	417	ALA	0	-0.027	0.000	37.636	0.004	0.004	0.000	0.000	0.000	0.000
212	A	418	GLU	-1	-0.929	-0.975	38.630	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	419	PRO	0	-0.044	-0.028	36.415	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	420	ALA	0	0.070	0.055	31.410	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	421	ALA	0	-0.020	-0.015	29.048	0.003	0.003	0.000	0.000	0.000	0.000
216	A	422	TYR	0	-0.094	-0.084	27.132	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	423	GLY	0	0.047	0.013	28.843	0.000	0.000	0.000	0.000	0.000	0.000
218	A	424	LEU	0	0.001	0.006	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	425	SER	0	0.003	-0.014	33.346	0.004	0.004	0.000	0.000	0.000	0.000
220	A	426	ASP	-1	-0.886	-0.923	30.508	-0.131	-0.131	0.000	0.000	0.000	0.000
221	A	427	VAL	0	-0.053	-0.022	27.538	0.005	0.005	0.000	0.000	0.000	0.000
222	A	428	LEU	0	-0.014	-0.004	27.975	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	429	LEU	0	-0.013	-0.009	24.550	0.006	0.006	0.000	0.000	0.000	0.000
224	A	430	ARG	1	0.808	0.897	28.291	0.079	0.079	0.000	0.000	0.000	0.000
225	A	431	PHE	0	-0.005	-0.042	29.026	0.002	0.002	0.000	0.000	0.000	0.000
226	A	432	SER	0	0.050	0.028	31.152	0.000	0.000	0.000	0.000	0.000	0.000
227	A	433	ALA	0	0.045	0.031	31.668	0.001	0.001	0.000	0.000	0.000	0.000
228	A	434	ASN	0	-0.088	-0.061	32.950	0.009	0.009	0.000	0.000	0.000	0.000
229	A	435	PRO	0	0.007	-0.010	36.518	0.000	0.000	0.000	0.000	0.000	0.000
230	A	436	GLY	0	-0.034	-0.022	39.542	0.001	0.001	0.000	0.000	0.000	0.000
231	A	437	GLU	-1	-0.838	-0.892	35.539	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	438	GLU	-1	-0.938	-0.963	39.050	-0.060	-0.060	0.000	0.000	0.000	0.000
233	A	439	LEU	0	-0.060	-0.026	33.953	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	440	GLY	0	0.040	0.014	33.609	0.003	0.003	0.000	0.000	0.000	0.000
235	A	441	PRO	0	0.025	0.028	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	442	LEU	0	0.044	0.015	24.742	0.000	0.000	0.000	0.000	0.000	0.000
237	A	443	SER	0	-0.091	-0.059	27.795	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	444	ASP	-1	-0.882	-0.933	28.617	-0.114	-0.114	0.000	0.000	0.000	0.000
239	A	445	VAL	0	-0.048	-0.007	27.768	0.008	0.008	0.000	0.000	0.000	0.000
240	A	446	ALA	0	0.018	0.012	30.939	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	447	SER	0	-0.032	-0.005	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	448	GLY	0	0.084	0.027	26.720	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	449	GLY	0	0.048	0.003	25.088	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	450	GLU	-1	-0.925	-0.980	25.199	-0.096	-0.096	0.000	0.000	0.000	0.000
245	A	451	LEU	0	0.029	0.030	23.213	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	452	SER	0	-0.034	-0.035	21.231	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	453	ARG	1	0.889	0.954	20.866	0.088	0.088	0.000	0.000	0.000	0.000
248	A	454	VAL	0	0.015	0.021	22.721	0.004	0.004	0.000	0.000	0.000	0.000
249	A	455	MET	0	-0.035	-0.018	18.779	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	456	LEU	0	-0.027	0.007	17.107	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	457	ALA	0	0.015	0.008	18.365	0.001	0.001	0.000	0.000	0.000	0.000
252	A	458	VAL	0	0.032	0.006	18.633	0.005	0.005	0.000	0.000	0.000	0.000
253	A	459	SER	0	-0.031	-0.032	14.612	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	460	THR	0	-0.093	-0.039	15.105	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	461	VAL	0	-0.033	-0.004	16.895	0.020	0.020	0.000	0.000	0.000	0.000
256	A	462	LEU	0	-0.037	-0.019	17.631	0.013	0.013	0.000	0.000	0.000	0.000
257	A	463	GLY	0	0.003	0.014	13.585	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	464	ALA	0	-0.005	-0.009	10.401	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	465	ASP	-1	-0.923	-0.973	10.061	-0.614	-0.614	0.000	0.000	0.000	0.000
260	A	466	THR	0	-0.008	-0.013	7.110	-0.135	-0.135	0.000	0.000	0.000	0.000
261	A	467	PRO	0	-0.054	-0.003	2.860	-0.883	0.154	0.139	-0.289	-0.888	-0.001
262	A	468	SER	0	-0.004	-0.021	4.995	0.036	0.080	-0.001	-0.009	-0.034	0.000
263	A	469	VAL	0	-0.021	-0.003	7.556	0.094	0.094	0.000	0.000	0.000	0.000
264	A	470	VAL	0	-0.013	-0.007	11.232	0.070	0.070	0.000	0.000	0.000	0.000
265	A	471	PHE	0	0.047	0.026	14.281	0.010	0.010	0.000	0.000	0.000	0.000
266	A	472	ASP	-1	-0.768	-0.880	17.777	-0.166	-0.166	0.000	0.000	0.000	0.000
267	A	473	GLU	-1	-0.830	-0.929	20.962	-0.124	-0.124	0.000	0.000	0.000	0.000
268	A	474	VAL	0	-0.005	0.013	20.204	0.008	0.008	0.000	0.000	0.000	0.000
269	A	475	ASP	-1	-0.769	-0.901	23.254	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	476	ALA	0	-0.006	0.010	25.548	0.010	0.010	0.000	0.000	0.000	0.000
271	A	477	GLY	0	-0.017	0.002	28.106	0.007	0.007	0.000	0.000	0.000	0.000
272	A	478	ILE	0	-0.040	-0.007	26.131	0.005	0.005	0.000	0.000	0.000	0.000
273	A	479	GLY	0	0.064	0.015	30.306	0.001	0.001	0.000	0.000	0.000	0.000
274	A	480	GLY	0	-0.005	-0.005	31.158	0.000	0.000	0.000	0.000	0.000	0.000
275	A	481	ALA	0	0.037	0.011	30.132	0.000	0.000	0.000	0.000	0.000	0.000
276	A	482	ALA	0	0.055	0.030	29.155	0.000	0.000	0.000	0.000	0.000	0.000
277	A	483	ALA	0	-0.003	0.002	26.567	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	484	ILE	0	0.008	-0.004	25.193	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	485	ALA	0	0.029	0.031	24.629	0.004	0.004	0.000	0.000	0.000	0.000
280	A	486	VAL	0	0.009	0.000	21.536	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	487	ALA	0	0.010	0.005	20.739	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	488	GLU	-1	-0.836	-0.896	19.808	0.034	0.034	0.000	0.000	0.000	0.000
283	A	489	GLN	0	0.025	0.022	19.413	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	490	LEU	0	0.007	-0.004	16.271	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	491	SER	0	0.012	0.007	14.974	0.001	0.001	0.000	0.000	0.000	0.000
286	A	492	ARG	1	0.884	0.946	14.821	0.050	0.050	0.000	0.000	0.000	0.000
287	A	493	LEU	0	-0.048	-0.013	11.994	0.009	0.009	0.000	0.000	0.000	0.000
288	A	494	ALA	0	-0.034	-0.028	10.684	-0.050	-0.050	0.000	0.000	0.000	0.000
289	A	495	ASP	-1	-0.910	-0.941	10.438	0.251	0.251	0.000	0.000	0.000	0.000
290	A	496	THR	0	-0.125	-0.065	8.699	0.055	0.055	0.000	0.000	0.000	0.000
291	A	497	ARG	1	0.835	0.918	6.498	0.624	0.624	0.000	0.000	0.000	0.000
292	A	498	GLN	0	0.025	0.038	6.356	-0.176	-0.176	0.000	0.000	0.000	0.000
293	A	499	VAL	0	-0.023	-0.010	7.923	-0.189	-0.189	0.000	0.000	0.000	0.000
294	A	500	LEU	0	-0.014	-0.013	10.758	0.093	0.093	0.000	0.000	0.000	0.000
295	A	501	VAL	0	0.032	0.012	13.644	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	502	VAL	0	-0.026	-0.015	17.358	0.025	0.025	0.000	0.000	0.000	0.000
297	A	503	THR	0	-0.066	-0.055	20.583	0.003	0.003	0.000	0.000	0.000	0.000
298	A	504	HIS	0	-0.017	-0.026	23.273	0.014	0.014	0.000	0.000	0.000	0.000
299	A	505	LEU	0	-0.003	0.017	25.804	0.009	0.009	0.000	0.000	0.000	0.000
300	A	506	ALA	0	0.037	0.012	25.340	0.000	0.000	0.000	0.000	0.000	0.000
301	A	507	GLN	0	0.014	-0.005	25.581	0.002	0.002	0.000	0.000	0.000	0.000
302	A	508	ILE	0	0.009	0.001	20.708	0.006	0.006	0.000	0.000	0.000	0.000
303	A	509	ALA	0	0.017	0.011	20.955	0.004	0.004	0.000	0.000	0.000	0.000
304	A	510	ALA	0	0.005	0.007	21.044	0.014	0.014	0.000	0.000	0.000	0.000
305	A	511	ARG	1	0.881	0.915	19.664	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	512	ALA	0	-0.061	-0.010	16.802	0.011	0.011	0.000	0.000	0.000	0.000
307	A	513	HIS	0	0.062	0.023	13.344	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	514	HIS	0	-0.009	-0.003	12.594	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	515	HIS	0	0.045	0.011	16.226	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	516	TYR	0	0.035	0.005	14.537	0.014	0.014	0.000	0.000	0.000	0.000
311	A	517	LYS	1	0.866	0.932	19.834	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	518	VAL	0	-0.027	-0.027	21.962	0.000	0.000	0.000	0.000	0.000	0.000
313	A	519	GLU	-1	-0.813	-0.907	24.398	0.006	0.006	0.000	0.000	0.000	0.000
314	A	520	LYS	1	0.847	0.896	27.797	0.034	0.034	0.000	0.000	0.000	0.000
315	A	521	GLN	0	0.010	0.006	28.504	0.010	0.010	0.000	0.000	0.000	0.000
316	A	522	VAL	0	-0.035	-0.010	32.028	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	523	GLU	-1	-0.835	-0.893	29.906	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	524	ASP	-1	-0.918	-0.957	33.970	-0.037	-0.037	0.000	0.000	0.000	0.000
319	A	525	GLY	0	-0.017	-0.006	36.816	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	526	ARG	1	0.886	0.931	34.883	0.052	0.052	0.000	0.000	0.000	0.000
321	A	527	THR	0	-0.018	-0.007	33.864	0.002	0.002	0.000	0.000	0.000	0.000
322	A	528	VAL	0	-0.045	-0.020	28.921	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	529	SER	0	-0.012	-0.025	25.552	0.007	0.007	0.000	0.000	0.000	0.000
324	A	530	HIS	0	-0.010	0.005	24.749	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	531	VAL	0	0.007	0.010	19.452	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	532	ARG	1	0.741	0.826	21.142	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	533	LEU	0	-0.007	-0.004	16.529	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	534	LEU	0	-0.031	0.002	20.469	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	535	THR	0	-0.006	-0.014	21.795	0.014	0.014	0.000	0.000	0.000	0.000
330	A	536	GLY	0	0.038	0.014	23.483	0.017	0.017	0.000	0.000	0.000	0.000
331	A	537	ASP	-1	-0.904	-0.949	25.126	0.073	0.073	0.000	0.000	0.000	0.000
332	A	538	GLU	-1	-0.808	-0.880	26.570	0.040	0.040	0.000	0.000	0.000	0.000
333	A	539	ARG	1	0.807	0.906	19.588	-0.088	-0.088	0.000	0.000	0.000	0.000
334	A	540	LEU	0	0.010	0.001	25.715	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	541	GLU	-1	-0.959	-0.982	28.314	0.021	0.021	0.000	0.000	0.000	0.000
336	A	542	GLU	-1	-0.736	-0.829	25.903	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	543	ILE	0	-0.021	-0.017	24.213	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	544	ALA	0	0.012	0.009	28.220	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	545	ARG	1	0.790	0.872	28.697	0.008	0.008	0.000	0.000	0.000	0.000
340	A	546	MET	0	-0.078	-0.016	25.133	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	547	LEU	0	-0.047	0.000	30.526	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	548	SER	0	-0.043	-0.058	32.932	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	549	GLY	0	0.007	0.012	34.367	0.000	0.000	0.000	0.000	0.000	0.000
344	A	550	ASN	0	-0.010	-0.031	35.118	0.001	0.001	0.000	0.000	0.000	0.000
345	A	551	THR	0	0.005	0.029	34.227	0.000	0.000	0.000	0.000	0.000	0.000
346	A	552	SER	0	-0.006	-0.011	36.656	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	553	GLU	-1	-0.917	-0.953	37.995	0.027	0.027	0.000	0.000	0.000	0.000
348	A	554	ALA	0	0.071	0.034	38.198	0.002	0.002	0.000	0.000	0.000	0.000
349	A	555	ALA	0	0.021	0.009	34.970	0.001	0.001	0.000	0.000	0.000	0.000
350	A	556	LEU	0	-0.017	-0.012	33.452	0.001	0.001	0.000	0.000	0.000	0.000
351	A	557	GLU	-1	-0.950	-0.968	33.332	0.034	0.034	0.000	0.000	0.000	0.000
352	A	558	HIS	0	0.025	0.001	32.236	0.004	0.004	0.000	0.000	0.000	0.000
353	A	559	ALA	0	-0.013	-0.017	29.808	0.001	0.001	0.000	0.000	0.000	0.000
354	A	560	ARG	1	0.921	0.946	28.938	-0.045	-0.045	0.000	0.000	0.000	0.000
355	A	561	GLU	-1	-0.944	-0.959	29.219	0.041	0.041	0.000	0.000	0.000	0.000
356	A	562	LEU	0	-0.089	-0.038	26.981	0.001	0.001	0.000	0.000	0.000	0.000
357	A	563	LEU	0	-0.071	-0.032	23.694	0.001	0.001	0.000	0.000	0.000	0.000
358	A	564	ALA	0	-0.042	0.005	24.179	0.014	0.014	0.000	0.000	0.000	0.000

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