FMO DATABASE

FMODB ID: 164ZZ

Calculation Name: 4A1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VB22

Base Structure: X-ray

Registration Date: 2023-09-26

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4803712.076091
FMO2-HF: Nuclear repulsion	4669852.665007
FMO2-HF: Total energy	-133859.411083
FMO2-MP2: Total energy	-134247.604791

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:39:GLY)

Summations of interaction energy for fragment #1(A:39:GLY)

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.
-9.83	-9.012	9.001	-3.847	-5.971	0.009

Interaction energy analysis for fragmet #1(A:39:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.001

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	41	SER	0	0.015	-0.006	2.258	0.251	1.660	2.425	-1.444	-2.391	-0.006
4	A	42	MET	0	-0.008	0.002	2.199	-5.405	-6.505	6.543	-2.247	-3.196	0.012
5	A	43	CYS	0	-0.035	-0.013	3.928	-2.356	-1.933	0.035	-0.124	-0.334	0.003
6	A	44	LEU	0	-0.022	-0.014	5.908	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.864	-0.936	7.084	0.686	0.686	0.000	0.000	0.000	0.000
8	A	46	LEU	0	-0.052	-0.017	6.745	-0.293	-0.293	0.000	0.000	0.000	0.000
9	A	47	ALA	0	0.017	-0.005	9.821	-0.186	-0.186	0.000	0.000	0.000	0.000
10	A	48	LEU	0	-0.021	-0.010	11.267	-0.095	-0.095	0.000	0.000	0.000	0.000
11	A	49	GLU	-1	-0.764	-0.833	12.757	0.272	0.272	0.000	0.000	0.000	0.000
12	A	50	GLY	0	0.019	-0.005	13.996	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	51	GLU	-1	-0.896	-0.935	15.742	0.091	0.091	0.000	0.000	0.000	0.000
14	A	52	ARG	1	0.783	0.854	17.336	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	53	LEU	0	-0.011	-0.001	17.214	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	54	CYS	0	-0.094	-0.050	19.383	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	55	ASN	0	-0.013	-0.010	21.822	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	56	ALA	0	-0.049	-0.004	23.361	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.008	-0.005	25.160	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	58	ASP	-1	-0.907	-0.958	22.788	0.142	0.142	0.000	0.000	0.000	0.000
21	A	59	CYS	0	0.015	0.009	21.959	0.010	0.010	0.000	0.000	0.000	0.000
22	A	60	ARG	1	0.937	0.972	21.299	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	61	ALA	0	0.068	0.046	19.612	0.000	0.000	0.000	0.000	0.000	0.000
24	A	62	GLY	0	0.039	0.001	17.678	0.029	0.029	0.000	0.000	0.000	0.000
25	A	63	VAL	0	-0.045	-0.036	16.664	0.010	0.010	0.000	0.000	0.000	0.000
26	A	64	ALA	0	0.009	0.017	16.317	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	65	PHE	0	0.033	0.022	12.071	0.014	0.014	0.000	0.000	0.000	0.000
28	A	66	PHE	0	-0.007	-0.008	11.895	0.021	0.021	0.000	0.000	0.000	0.000
29	A	67	GLN	0	-0.053	-0.033	12.426	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	68	ALA	0	0.011	0.006	10.087	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	69	ALA	0	0.019	0.008	7.901	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	70	ILE	0	-0.015	-0.009	7.786	-0.254	-0.254	0.000	0.000	0.000	0.000
33	A	71	GLN	0	-0.087	-0.029	9.046	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	72	ALA	0	-0.030	-0.013	3.939	-0.072	0.009	0.000	-0.014	-0.066	0.000
35	A	73	GLY	0	0.024	0.038	4.786	-0.528	-0.436	-0.001	-0.005	-0.086	0.000
36	A	74	THR	0	-0.001	-0.032	5.033	-1.000	-1.087	-0.001	-0.013	0.102	0.000
37	A	75	GLU	-1	-0.908	-0.946	6.611	-0.864	-0.864	0.000	0.000	0.000	0.000
38	A	76	ASP	-1	-0.813	-0.871	8.743	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	77	LEU	0	0.023	-0.009	10.921	0.050	0.050	0.000	0.000	0.000	0.000
40	A	78	ARG	1	0.949	0.976	13.198	0.156	0.156	0.000	0.000	0.000	0.000
41	A	79	THR	0	-0.007	-0.038	9.957	0.094	0.094	0.000	0.000	0.000	0.000
42	A	80	LEU	0	-0.011	0.010	10.900	0.057	0.057	0.000	0.000	0.000	0.000
43	A	81	SER	0	0.000	-0.037	12.733	0.049	0.049	0.000	0.000	0.000	0.000
44	A	82	ALA	0	-0.030	-0.013	15.253	0.034	0.034	0.000	0.000	0.000	0.000
45	A	83	ILE	0	-0.010	0.003	10.555	0.032	0.032	0.000	0.000	0.000	0.000
46	A	84	TYR	0	0.003	-0.004	14.608	0.020	0.020	0.000	0.000	0.000	0.000
47	A	85	SER	0	0.004	-0.022	17.438	0.026	0.026	0.000	0.000	0.000	0.000
48	A	86	GLN	0	-0.095	-0.065	17.617	0.026	0.026	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.014	0.017	15.511	0.011	0.011	0.000	0.000	0.000	0.000
50	A	88	GLY	0	-0.009	-0.004	19.320	0.005	0.005	0.000	0.000	0.000	0.000
51	A	89	ASN	0	-0.028	-0.033	22.493	0.000	0.000	0.000	0.000	0.000	0.000
52	A	90	ALA	0	0.025	0.029	21.419	0.003	0.003	0.000	0.000	0.000	0.000
53	A	91	TYR	0	0.011	-0.013	19.492	0.005	0.005	0.000	0.000	0.000	0.000
54	A	92	PHE	0	-0.025	-0.017	24.724	0.000	0.000	0.000	0.000	0.000	0.000
55	A	93	TYR	0	-0.022	-0.030	25.823	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	94	LEU	0	-0.082	-0.026	24.047	0.002	0.002	0.000	0.000	0.000	0.000
57	A	95	GLY	0	0.028	0.023	28.285	0.000	0.000	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.877	-0.915	26.526	0.008	0.008	0.000	0.000	0.000	0.000
59	A	97	TYR	0	0.055	-0.005	27.396	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	98	ASN	0	0.015	0.010	28.770	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	99	LYS	1	0.907	0.956	22.646	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	100	ALA	0	-0.003	0.011	23.837	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	101	MET	0	-0.015	-0.002	25.069	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	102	GLN	0	-0.047	-0.014	21.512	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	103	TYR	0	0.045	0.014	16.888	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	104	HIS	0	0.034	0.021	21.371	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.944	0.975	23.841	0.056	0.056	0.000	0.000	0.000	0.000
68	A	106	HIS	0	-0.015	0.010	19.089	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	107	ASP	-1	-0.764	-0.823	19.661	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.031	-0.010	20.662	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	109	THR	0	-0.085	-0.067	22.425	0.001	0.001	0.000	0.000	0.000	0.000
72	A	110	LEU	0	0.031	0.025	15.611	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	111	ALA	0	0.070	0.022	20.163	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	112	LYS	1	0.806	0.879	21.937	0.072	0.072	0.000	0.000	0.000	0.000
75	A	113	SER	0	-0.035	-0.024	20.700	0.003	0.003	0.000	0.000	0.000	0.000
76	A	114	MET	0	-0.066	-0.006	18.176	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	115	ASN	0	-0.071	-0.032	21.323	0.013	0.013	0.000	0.000	0.000	0.000
78	A	116	ASP	-1	-0.803	-0.875	21.970	-0.081	-0.081	0.000	0.000	0.000	0.000
79	A	117	ARG	1	0.961	0.963	24.084	0.064	0.064	0.000	0.000	0.000	0.000
80	A	118	LEU	0	0.033	0.017	26.201	0.006	0.006	0.000	0.000	0.000	0.000
81	A	119	GLY	0	-0.005	-0.007	23.247	0.007	0.007	0.000	0.000	0.000	0.000
82	A	120	GLU	-1	-0.698	-0.823	24.111	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	121	ALA	0	-0.046	-0.009	26.172	0.006	0.006	0.000	0.000	0.000	0.000
84	A	122	LYS	1	0.980	0.984	24.301	0.034	0.034	0.000	0.000	0.000	0.000
85	A	123	SER	0	-0.003	-0.011	23.060	0.005	0.005	0.000	0.000	0.000	0.000
86	A	124	SER	0	-0.074	-0.049	25.811	0.003	0.003	0.000	0.000	0.000	0.000
87	A	125	GLY	0	0.036	0.025	29.341	0.004	0.004	0.000	0.000	0.000	0.000
88	A	126	ASN	0	-0.015	-0.001	24.617	0.009	0.009	0.000	0.000	0.000	0.000
89	A	127	LEU	0	0.024	0.008	27.276	0.005	0.005	0.000	0.000	0.000	0.000
90	A	128	GLY	0	0.011	-0.004	29.074	0.003	0.003	0.000	0.000	0.000	0.000
91	A	129	ASN	0	0.029	0.005	31.132	0.003	0.003	0.000	0.000	0.000	0.000
92	A	130	THR	0	-0.010	-0.021	28.705	0.004	0.004	0.000	0.000	0.000	0.000
93	A	131	LEU	0	0.026	0.004	31.401	0.002	0.002	0.000	0.000	0.000	0.000
94	A	132	LYS	1	0.883	0.952	33.817	0.001	0.001	0.000	0.000	0.000	0.000
95	A	133	VAL	0	-0.085	-0.022	33.898	0.001	0.001	0.000	0.000	0.000	0.000
96	A	134	MET	0	-0.056	-0.016	31.853	0.000	0.000	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.011	0.007	36.039	0.000	0.000	0.000	0.000	0.000	0.000
98	A	136	ARG	1	0.779	0.846	32.460	0.020	0.020	0.000	0.000	0.000	0.000
99	A	137	PHE	0	0.054	0.000	37.630	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.815	-0.903	39.867	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	139	GLU	-1	-0.780	-0.857	35.083	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	140	ALA	0	0.001	0.007	35.248	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	141	ALA	0	0.040	0.020	36.177	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	142	ILE	0	0.014	0.024	35.604	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	143	CYS	0	-0.068	-0.029	32.023	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	144	CYS	0	-0.032	-0.033	33.617	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	145	GLU	-1	-0.813	-0.917	35.470	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	146	ARG	1	0.788	0.899	30.452	0.053	0.053	0.000	0.000	0.000	0.000
109	A	147	HIS	0	0.001	-0.004	32.043	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	148	LEU	0	0.003	0.016	33.218	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.046	-0.049	36.002	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	LEU	0	-0.065	-0.032	29.848	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	ALA	0	-0.005	-0.003	33.769	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	152	ARG	1	0.793	0.860	34.621	0.018	0.018	0.000	0.000	0.000	0.000
115	A	153	GLN	0	-0.061	-0.013	34.358	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	154	LEU	0	-0.070	-0.049	30.132	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	155	GLY	0	0.035	0.039	34.465	0.001	0.001	0.000	0.000	0.000	0.000
118	A	156	ASP	-1	-0.881	-0.939	31.901	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	157	ARG	1	0.949	0.959	35.268	0.011	0.011	0.000	0.000	0.000	0.000
120	A	158	LEU	0	0.035	0.023	34.673	0.001	0.001	0.000	0.000	0.000	0.000
121	A	159	SER	0	-0.052	-0.036	31.630	0.003	0.003	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.818	-0.907	34.088	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	161	GLY	0	0.049	0.024	37.325	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	ARG	1	0.881	0.948	31.402	0.009	0.009	0.000	0.000	0.000	0.000
125	A	163	ALA	0	0.017	0.016	35.317	0.001	0.001	0.000	0.000	0.000	0.000
126	A	164	LEU	0	0.007	0.009	36.465	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	TYR	0	-0.024	-0.015	37.593	0.002	0.002	0.000	0.000	0.000	0.000
128	A	166	ASN	0	-0.031	-0.030	33.498	0.004	0.004	0.000	0.000	0.000	0.000
129	A	167	LEU	0	0.024	0.021	37.636	0.001	0.001	0.000	0.000	0.000	0.000
130	A	168	GLY	0	0.065	0.029	39.999	0.000	0.000	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.029	-0.003	37.850	0.002	0.002	0.000	0.000	0.000	0.000
132	A	170	VAL	0	-0.024	-0.006	37.878	0.001	0.001	0.000	0.000	0.000	0.000
133	A	171	TYR	0	0.004	0.007	40.504	0.001	0.001	0.000	0.000	0.000	0.000
134	A	172	HIS	0	-0.003	0.013	43.738	0.001	0.001	0.000	0.000	0.000	0.000
135	A	173	ALA	0	-0.041	-0.026	41.299	0.001	0.001	0.000	0.000	0.000	0.000
136	A	174	LYS	1	0.886	0.943	43.235	0.012	0.012	0.000	0.000	0.000	0.000
137	A	175	GLY	0	0.056	0.012	44.725	0.000	0.000	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.908	0.954	45.612	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	177	HIS	0	-0.040	-0.021	44.406	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	LEU	0	-0.016	-0.019	46.649	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	GLY	0	0.042	0.031	49.395	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	GLN	0	-0.026	-0.017	46.268	0.001	0.001	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.892	0.962	47.551	0.004	0.004	0.000	0.000	0.000	0.000
144	A	182	ASN	0	-0.040	-0.031	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	183	PRO	0	0.072	0.053	54.072	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	GLY	0	-0.026	0.000	55.996	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	LYS	1	0.920	0.956	57.761	0.003	0.003	0.000	0.000	0.000	0.000
148	A	186	PHE	0	0.057	0.032	55.486	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	GLY	0	-0.035	-0.028	56.454	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	ASP	-1	-0.788	-0.900	56.006	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	189	ASP	-1	-0.827	-0.905	51.443	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	190	VAL	0	-0.035	-0.022	51.378	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	LYS	1	0.883	0.931	51.780	0.004	0.004	0.000	0.000	0.000	0.000
154	A	192	GLU	-1	-0.944	-0.944	49.926	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	193	ALA	0	-0.031	-0.013	47.433	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	LEU	0	0.027	-0.006	48.323	0.000	0.000	0.000	0.000	0.000	0.000
157	A	195	THR	0	0.004	-0.012	50.070	0.001	0.001	0.000	0.000	0.000	0.000
158	A	196	ARG	1	0.881	0.943	45.045	0.012	0.012	0.000	0.000	0.000	0.000
159	A	197	ALA	0	-0.041	-0.013	45.816	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	VAL	0	0.003	0.002	46.786	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	GLU	-1	-0.836	-0.909	48.260	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	200	PHE	0	-0.001	-0.004	43.077	0.000	0.000	0.000	0.000	0.000	0.000
163	A	201	TYR	0	-0.022	-0.043	42.236	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	GLN	0	0.014	0.002	45.857	0.001	0.001	0.000	0.000	0.000	0.000
165	A	203	GLU	-1	-0.845	-0.901	44.911	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	204	ASN	0	-0.003	-0.021	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	205	LEU	0	-0.030	-0.018	43.905	0.001	0.001	0.000	0.000	0.000	0.000
168	A	206	LYS	1	0.953	0.978	46.528	0.008	0.008	0.000	0.000	0.000	0.000
169	A	207	LEU	0	0.012	0.021	40.649	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	MET	0	-0.043	-0.029	39.898	0.001	0.001	0.000	0.000	0.000	0.000
171	A	209	ARG	1	0.902	0.938	44.038	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	ASP	-1	-0.886	-0.914	45.470	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	211	LEU	0	-0.095	-0.063	39.713	0.000	0.000	0.000	0.000	0.000	0.000
174	A	212	GLY	0	0.025	0.027	43.248	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	ASP	-1	-0.874	-0.926	39.339	0.010	0.010	0.000	0.000	0.000	0.000
176	A	214	ARG	1	0.837	0.858	42.670	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	215	GLY	0	0.074	0.037	41.884	0.000	0.000	0.000	0.000	0.000	0.000
178	A	216	ALA	0	-0.067	-0.057	40.074	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	GLN	0	0.013	-0.002	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	218	GLY	0	0.040	0.028	45.234	0.000	0.000	0.000	0.000	0.000	0.000
181	A	219	ARG	1	0.919	0.967	38.520	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	220	ALA	0	-0.005	0.003	43.587	0.000	0.000	0.000	0.000	0.000	0.000
183	A	221	CYS	0	-0.038	-0.008	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	222	GLY	0	0.020	0.020	46.873	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ASN	0	-0.014	-0.018	42.013	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	LEU	0	0.019	0.035	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	225	GLY	0	0.027	0.012	49.135	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	ASN	0	-0.050	-0.042	46.465	0.000	0.000	0.000	0.000	0.000	0.000
189	A	227	THR	0	-0.016	-0.013	48.006	0.000	0.000	0.000	0.000	0.000	0.000
190	A	228	TYR	0	0.048	0.006	50.288	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	229	TYR	0	-0.052	-0.008	53.122	0.000	0.000	0.000	0.000	0.000	0.000
192	A	230	LEU	0	-0.048	-0.021	49.107	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	LEU	0	-0.060	-0.035	53.023	0.000	0.000	0.000	0.000	0.000	0.000
194	A	232	GLY	0	0.009	0.012	55.547	0.000	0.000	0.000	0.000	0.000	0.000
195	A	233	ASP	-1	-0.894	-0.940	57.280	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	PHE	0	0.025	-0.015	57.597	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	GLN	0	0.003	-0.009	59.119	0.001	0.001	0.000	0.000	0.000	0.000
198	A	236	ALA	0	0.065	0.044	56.526	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	ALA	0	-0.047	-0.023	54.597	0.000	0.000	0.000	0.000	0.000	0.000
200	A	238	ILE	0	0.012	0.010	54.932	0.001	0.001	0.000	0.000	0.000	0.000
201	A	239	GLU	-1	-0.872	-0.914	56.789	0.003	0.003	0.000	0.000	0.000	0.000
202	A	240	HIS	0	-0.053	-0.034	51.331	0.000	0.000	0.000	0.000	0.000	0.000
203	A	241	HIS	0	0.032	0.007	50.195	0.001	0.001	0.000	0.000	0.000	0.000
204	A	242	GLN	0	0.002	-0.001	52.947	0.001	0.001	0.000	0.000	0.000	0.000
205	A	243	GLU	-1	-0.828	-0.898	51.136	0.006	0.006	0.000	0.000	0.000	0.000
206	A	244	ARG	1	0.852	0.928	44.070	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	245	LEU	0	0.004	0.004	49.566	0.001	0.001	0.000	0.000	0.000	0.000
208	A	246	ARG	1	0.905	0.954	51.646	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	247	ILE	0	0.014	0.004	46.532	0.001	0.001	0.000	0.000	0.000	0.000
210	A	248	ALA	0	-0.038	-0.022	47.022	0.001	0.001	0.000	0.000	0.000	0.000
211	A	249	ARG	1	0.890	0.930	48.018	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	250	GLU	-1	-0.842	-0.864	48.917	0.011	0.011	0.000	0.000	0.000	0.000
213	A	251	PHE	0	-0.040	-0.024	41.828	0.000	0.000	0.000	0.000	0.000	0.000
214	A	252	GLY	0	0.008	0.026	45.167	0.002	0.002	0.000	0.000	0.000	0.000
215	A	253	ASP	-1	-0.891	-0.946	43.419	0.024	0.024	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.864	0.872	45.473	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	255	ALA	0	0.084	0.038	43.609	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.089	-0.052	44.670	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	257	GLU	-1	-0.774	-0.872	46.257	0.015	0.015	0.000	0.000	0.000	0.000
220	A	258	ARG	1	0.800	0.885	46.244	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	259	ARG	1	0.912	0.961	42.782	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	260	ALA	0	0.019	0.013	48.944	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ASN	0	-0.015	-0.016	51.214	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	262	SER	0	0.069	0.036	51.421	0.000	0.000	0.000	0.000	0.000	0.000
225	A	263	ASN	0	-0.104	-0.054	49.073	0.000	0.000	0.000	0.000	0.000	0.000
226	A	264	LEU	0	0.009	0.009	53.387	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	265	GLY	0	0.028	0.031	56.485	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	266	ASN	0	0.028	0.018	53.682	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.014	-0.029	56.136	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	268	HIS	0	-0.025	-0.017	58.603	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	ILE	0	0.000	0.012	60.900	0.000	0.000	0.000	0.000	0.000	0.000
232	A	270	PHE	0	-0.071	-0.032	59.349	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	LEU	0	-0.025	-0.005	61.853	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	272	GLY	0	-0.041	-0.006	64.725	0.000	0.000	0.000	0.000	0.000	0.000
235	A	273	GLN	0	0.008	0.009	64.460	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	PHE	0	0.065	0.012	65.454	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	GLU	-1	-0.839	-0.926	65.890	0.007	0.007	0.000	0.000	0.000	0.000
238	A	276	ASP	-1	-0.881	-0.940	63.568	0.007	0.007	0.000	0.000	0.000	0.000
239	A	277	ALA	0	-0.024	-0.016	61.484	0.001	0.001	0.000	0.000	0.000	0.000
240	A	278	ALA	0	0.003	0.001	61.221	0.001	0.001	0.000	0.000	0.000	0.000
241	A	279	GLU	-1	-0.907	-0.936	61.233	0.011	0.011	0.000	0.000	0.000	0.000
242	A	280	HIS	1	0.859	0.908	57.716	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	281	TYR	0	0.036	0.011	56.555	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	LYS	1	0.949	0.989	57.702	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	283	ARG	1	0.842	0.935	53.656	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.037	-0.058	52.561	0.001	0.001	0.000	0.000	0.000	0.000
247	A	285	LEU	0	-0.013	-0.008	53.579	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	ALA	0	-0.027	-0.019	54.771	0.001	0.001	0.000	0.000	0.000	0.000
249	A	287	LEU	0	-0.038	-0.030	50.662	0.001	0.001	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.026	0.016	50.212	0.001	0.001	0.000	0.000	0.000	0.000
251	A	289	VAL	0	-0.033	-0.005	50.574	0.001	0.001	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.875	-0.885	50.210	0.023	0.023	0.000	0.000	0.000	0.000
253	A	291	LEU	0	-0.056	-0.043	45.464	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	GLY	0	0.021	0.024	46.479	0.002	0.002	0.000	0.000	0.000	0.000
255	A	293	GLU	-1	-0.800	-0.863	45.635	0.024	0.024	0.000	0.000	0.000	0.000
256	A	294	ARG	1	0.835	0.864	47.880	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	295	GLU	-1	-0.811	-0.911	46.832	0.025	0.025	0.000	0.000	0.000	0.000
258	A	296	VAL	0	-0.052	-0.030	47.766	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	297	GLU	-1	-0.807	-0.888	50.532	0.019	0.019	0.000	0.000	0.000	0.000
260	A	298	ALA	0	0.042	0.024	52.974	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	299	GLN	0	0.050	0.018	51.757	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	300	SER	0	-0.029	-0.014	53.867	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	301	CYS	0	-0.054	-0.013	56.249	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	302	TYR	0	0.032	0.011	57.712	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	SER	0	-0.034	-0.019	57.059	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	304	LEU	0	-0.039	-0.002	59.642	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	305	GLY	0	0.022	0.019	62.185	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	ASN	0	-0.069	-0.047	61.656	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	307	THR	0	0.013	-0.009	62.580	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	308	TYR	0	0.037	0.002	65.263	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	THR	0	-0.030	-0.010	67.595	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	LEU	0	-0.060	-0.018	66.049	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	LEU	0	-0.056	-0.033	68.123	0.000	0.000	0.000	0.000	0.000	0.000
274	A	312	HIS	0	-0.019	0.005	71.416	0.000	0.000	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.909	-0.948	71.192	0.009	0.009	0.000	0.000	0.000	0.000
276	A	314	PHE	0	0.030	-0.003	71.087	0.001	0.001	0.000	0.000	0.000	0.000
277	A	315	ASN	0	0.038	0.015	71.238	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	THR	0	0.031	0.032	67.864	0.000	0.000	0.000	0.000	0.000	0.000
279	A	317	ALA	0	-0.028	-0.017	67.003	0.001	0.001	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.025	-0.019	66.419	0.001	0.001	0.000	0.000	0.000	0.000
281	A	319	GLU	-1	-0.920	-0.948	66.610	0.013	0.013	0.000	0.000	0.000	0.000
282	A	320	TYR	0	-0.022	-0.022	61.761	0.001	0.001	0.000	0.000	0.000	0.000
283	A	321	HIS	0	0.045	0.002	62.026	0.001	0.001	0.000	0.000	0.000	0.000
284	A	322	ASN	0	-0.013	-0.003	62.577	0.000	0.000	0.000	0.000	0.000	0.000
285	A	323	ARG	1	0.866	0.927	57.717	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	324	HIS	0	-0.025	-0.021	55.986	0.001	0.001	0.000	0.000	0.000	0.000
287	A	325	LEU	0	-0.007	0.007	57.794	0.001	0.001	0.000	0.000	0.000	0.000
288	A	326	ALA	0	0.012	0.007	58.791	0.000	0.000	0.000	0.000	0.000	0.000
289	A	327	ILE	0	-0.012	0.004	53.257	0.001	0.001	0.000	0.000	0.000	0.000
290	A	328	ALA	0	0.003	-0.003	54.262	0.001	0.001	0.000	0.000	0.000	0.000
291	A	329	GLN	0	-0.084	-0.058	54.567	0.001	0.001	0.000	0.000	0.000	0.000
292	A	330	GLU	-1	-0.859	-0.886	52.442	0.025	0.025	0.000	0.000	0.000	0.000
293	A	331	LEU	0	-0.047	-0.030	48.862	0.001	0.001	0.000	0.000	0.000	0.000
294	A	332	GLY	0	-0.006	0.009	50.154	0.001	0.001	0.000	0.000	0.000	0.000
295	A	333	ASP	-1	-0.876	-0.937	51.177	0.017	0.017	0.000	0.000	0.000	0.000
296	A	334	ARG	1	0.980	0.965	52.476	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	335	ILE	0	-0.017	0.002	51.706	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	336	GLY	0	0.008	0.000	54.691	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	337	GLU	-1	-0.806	-0.901	56.292	0.015	0.015	0.000	0.000	0.000	0.000
300	A	338	ALA	0	0.041	0.024	58.590	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	339	ARG	1	0.870	0.935	54.609	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	340	ALA	0	-0.001	0.013	60.305	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	341	CYS	0	-0.024	0.009	62.034	0.000	0.000	0.000	0.000	0.000	0.000
304	A	342	TRP	0	-0.017	-0.012	62.393	0.000	0.000	0.000	0.000	0.000	0.000
305	A	343	SER	0	-0.008	-0.021	63.519	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	344	LEU	0	-0.024	-0.011	64.552	0.000	0.000	0.000	0.000	0.000	0.000
307	A	345	GLY	0	0.047	0.028	67.766	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	ASN	0	-0.020	-0.016	69.441	0.000	0.000	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.001	0.005	69.293	0.000	0.000	0.000	0.000	0.000	0.000
310	A	348	HIS	0	0.002	-0.017	70.532	0.000	0.000	0.000	0.000	0.000	0.000
311	A	349	SER	0	0.019	0.006	73.699	0.000	0.000	0.000	0.000	0.000	0.000
312	A	350	ALA	0	-0.062	0.002	74.481	0.000	0.000	0.000	0.000	0.000	0.000
313	A	351	ILE	0	-0.025	-0.011	74.930	0.000	0.000	0.000	0.000	0.000	0.000
314	A	352	GLY	0	-0.003	-0.008	77.768	0.000	0.000	0.000	0.000	0.000	0.000
315	A	353	GLY	0	0.002	0.020	76.785	0.000	0.000	0.000	0.000	0.000	0.000
316	A	354	HIS	0	0.030	-0.029	76.334	0.000	0.000	0.000	0.000	0.000	0.000
317	A	355	GLU	-1	-0.830	-0.906	77.201	0.009	0.009	0.000	0.000	0.000	0.000
318	A	356	ARG	1	0.838	0.922	68.972	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	357	ALA	0	0.020	0.002	72.605	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	LEU	0	0.014	0.020	72.326	0.000	0.000	0.000	0.000	0.000	0.000
321	A	359	LYS	1	0.906	0.951	71.346	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	360	TYR	0	0.032	0.024	66.368	0.000	0.000	0.000	0.000	0.000	0.000
323	A	361	ALA	0	0.020	0.019	67.701	0.000	0.000	0.000	0.000	0.000	0.000
324	A	362	GLU	-1	-0.907	-0.962	68.862	0.010	0.010	0.000	0.000	0.000	0.000
325	A	363	GLN	0	-0.033	-0.018	62.994	0.000	0.000	0.000	0.000	0.000	0.000
326	A	364	HIS	0	-0.019	-0.023	62.807	0.001	0.001	0.000	0.000	0.000	0.000
327	A	365	LEU	0	0.000	0.001	64.105	0.000	0.000	0.000	0.000	0.000	0.000
328	A	366	GLN	0	-0.049	-0.013	64.090	0.000	0.000	0.000	0.000	0.000	0.000
329	A	367	LEU	0	-0.080	-0.023	59.174	0.000	0.000	0.000	0.000	0.000	0.000
330	A	368	ALA	0	-0.057	-0.035	60.093	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	ALA	0	0.022	-0.001	58.513	0.000	0.000	0.000	0.000	0.000	0.000
332	A	372	ALA	0	0.046	0.011	60.063	0.000	0.000	0.000	0.000	0.000	0.000
333	A	373	ALA	0	0.008	0.009	62.455	0.000	0.000	0.000	0.000	0.000	0.000
334	A	374	ALA	0	0.015	0.006	61.945	0.000	0.000	0.000	0.000	0.000	0.000
335	A	375	ALA	0	0.037	0.024	63.886	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	ALA	0	-0.001	-0.001	65.842	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	ALA	0	-0.008	-0.005	66.534	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	ALA	0	0.001	0.008	66.580	0.000	0.000	0.000	0.000	0.000	0.000
339	A	379	ALA	0	0.018	0.007	68.648	0.000	0.000	0.000	0.000	0.000	0.000
340	A	380	ALA	0	-0.027	-0.011	71.591	0.000	0.000	0.000	0.000	0.000	0.000
341	A	381	ALA	0	-0.019	-0.012	70.830	0.000	0.000	0.000	0.000	0.000	0.000
342	A	382	ALA	0	0.023	-0.001	72.462	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	ALA	0	-0.014	-0.011	74.134	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	ALA	0	-0.057	-0.025	75.840	0.000	0.000	0.000	0.000	0.000	0.000
345	A	385	ALA	0	-0.027	0.003	76.159	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	ALA	0	-0.058	-0.021	78.083	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:GLY)