FMO DATABASE

FMODB ID: 4JN5N

Calculation Name: 3WY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WY7

Chain ID: A

ChEMBL ID:

UniProt ID: A0QX65

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4685867.811123
FMO2-HF: Nuclear repulsion	4563020.086192
FMO2-HF: Total energy	-122847.724932
FMO2-MP2: Total energy	-123210.122764

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:37:GLU)

Summations of interaction energy for fragment #1(A:37:GLU)

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.
64.763	75.957	4.853	-6.581	-9.464	0.034

Interaction energy analysis for fragmet #1(A:37:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.963

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	39	ASP	-1	-0.731	-0.842	3.540	50.068	52.637	0.027	-1.086	-1.510	0.004
4	A	40	LEU	0	0.012	0.007	4.437	-6.923	-6.817	-0.001	-0.016	-0.089	0.000
5	A	41	ALA	0	0.017	0.006	6.895	-3.302	-3.302	0.000	0.000	0.000	0.000
6	A	42	SER	0	-0.066	-0.034	8.124	-3.986	-3.986	0.000	0.000	0.000	0.000
7	A	43	ASN	0	0.003	-0.009	10.082	-2.322	-2.322	0.000	0.000	0.000	0.000
8	A	44	ASP	-1	-0.753	-0.846	12.289	17.845	17.845	0.000	0.000	0.000	0.000
9	A	45	TYR	0	-0.001	-0.040	13.949	0.447	0.447	0.000	0.000	0.000	0.000
10	A	46	LEU	0	0.008	0.009	15.926	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	47	GLY	0	-0.043	-0.014	14.097	-0.434	-0.434	0.000	0.000	0.000	0.000
12	A	48	LEU	0	-0.031	-0.023	14.992	-0.316	-0.316	0.000	0.000	0.000	0.000
13	A	49	SER	0	-0.034	-0.040	13.744	-0.311	-0.311	0.000	0.000	0.000	0.000
14	A	50	GLN	0	-0.068	-0.039	10.564	-0.754	-0.754	0.000	0.000	0.000	0.000
15	A	51	HIS	0	-0.010	0.018	15.486	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	52	PRO	0	0.036	0.004	17.852	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.810	-0.907	20.313	11.345	11.345	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.069	-0.025	19.925	-0.458	-0.458	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.011	-0.011	17.157	-0.174	-0.174	0.000	0.000	0.000	0.000
20	A	56	ASP	-1	-0.897	-0.943	21.286	11.242	11.242	0.000	0.000	0.000	0.000
21	A	57	GLY	0	0.013	0.011	24.715	-0.415	-0.415	0.000	0.000	0.000	0.000
22	A	58	GLY	0	-0.019	-0.015	24.093	-0.315	-0.315	0.000	0.000	0.000	0.000
23	A	59	VAL	0	-0.027	-0.021	23.470	-0.284	-0.284	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.927	-0.956	26.066	9.244	9.244	0.000	0.000	0.000	0.000
25	A	61	ALA	0	-0.008	0.004	28.217	-0.362	-0.362	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.046	-0.026	25.622	-0.249	-0.249	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.893	0.941	28.038	-10.456	-10.456	0.000	0.000	0.000	0.000
28	A	64	THR	0	-0.035	-0.010	31.494	-0.366	-0.366	0.000	0.000	0.000	0.000
29	A	65	TRP	0	-0.017	-0.029	32.782	-0.291	-0.291	0.000	0.000	0.000	0.000
30	A	66	GLY	0	0.003	0.023	32.085	-0.121	-0.121	0.000	0.000	0.000	0.000
31	A	67	GLY	0	-0.028	-0.027	29.358	0.285	0.285	0.000	0.000	0.000	0.000
32	A	68	GLY	0	-0.034	-0.023	29.368	-0.203	-0.203	0.000	0.000	0.000	0.000
33	A	69	ALA	0	0.078	0.018	30.801	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	70	GLY	0	-0.006	0.024	34.292	-0.278	-0.278	0.000	0.000	0.000	0.000
35	A	71	GLY	0	-0.006	-0.035	36.340	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	72	SER	0	-0.020	-0.013	35.481	0.175	0.175	0.000	0.000	0.000	0.000
37	A	73	ARG	1	0.754	0.846	33.806	-8.937	-8.937	0.000	0.000	0.000	0.000
38	A	74	LEU	0	0.049	0.024	37.892	-0.108	-0.108	0.000	0.000	0.000	0.000
39	A	75	VAL	0	-0.069	-0.004	39.293	-0.162	-0.162	0.000	0.000	0.000	0.000
40	A	76	THR	0	0.013	-0.005	39.699	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	77	GLY	0	0.055	0.037	36.656	0.109	0.109	0.000	0.000	0.000	0.000
42	A	78	ASN	0	-0.072	-0.047	36.256	0.449	0.449	0.000	0.000	0.000	0.000
43	A	79	THR	0	-0.029	0.019	35.054	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	80	GLU	-1	-0.830	-0.934	37.532	7.724	7.724	0.000	0.000	0.000	0.000
45	A	81	LEU	0	-0.022	-0.001	30.553	0.039	0.039	0.000	0.000	0.000	0.000
46	A	82	HIS	1	0.819	0.885	31.452	-9.394	-9.394	0.000	0.000	0.000	0.000
47	A	83	GLU	-1	-0.738	-0.832	34.124	8.090	8.090	0.000	0.000	0.000	0.000
48	A	84	ALA	0	0.009	0.021	35.378	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	85	PHE	0	0.004	0.000	27.367	0.071	0.071	0.000	0.000	0.000	0.000
50	A	86	GLU	-1	-0.697	-0.813	32.472	9.144	9.144	0.000	0.000	0.000	0.000
51	A	87	HIS	0	-0.015	-0.021	34.160	-0.157	-0.157	0.000	0.000	0.000	0.000
52	A	88	GLN	0	-0.016	0.021	29.565	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	89	LEU	0	-0.006	-0.015	28.340	0.060	0.060	0.000	0.000	0.000	0.000
54	A	90	ALA	0	0.017	0.004	31.839	0.070	0.070	0.000	0.000	0.000	0.000
55	A	91	SER	0	0.007	0.006	34.981	-0.167	-0.167	0.000	0.000	0.000	0.000
56	A	92	PHE	0	-0.090	-0.035	27.885	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	93	LEU	0	-0.029	-0.025	28.956	0.089	0.089	0.000	0.000	0.000	0.000
58	A	94	GLY	0	-0.029	-0.003	33.017	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	95	ALA	0	-0.064	-0.027	35.795	-0.192	-0.192	0.000	0.000	0.000	0.000
60	A	96	GLU	-1	-0.888	-0.942	37.516	7.206	7.206	0.000	0.000	0.000	0.000
61	A	97	SER	0	-0.033	-0.017	38.743	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	98	ALA	0	0.037	0.003	33.429	0.194	0.194	0.000	0.000	0.000	0.000
63	A	99	LEU	0	-0.032	0.003	34.225	-0.163	-0.163	0.000	0.000	0.000	0.000
64	A	100	VAL	0	-0.036	-0.026	29.707	0.255	0.255	0.000	0.000	0.000	0.000
65	A	101	PHE	0	-0.005	-0.013	29.226	-0.266	-0.266	0.000	0.000	0.000	0.000
66	A	102	SER	0	0.022	-0.013	26.749	0.442	0.442	0.000	0.000	0.000	0.000
67	A	103	SER	0	-0.031	-0.027	23.362	0.706	0.706	0.000	0.000	0.000	0.000
68	A	104	GLY	0	0.111	0.035	23.630	-0.447	-0.447	0.000	0.000	0.000	0.000
69	A	105	TYR	0	-0.077	-0.049	23.905	-0.385	-0.385	0.000	0.000	0.000	0.000
70	A	106	THR	0	0.040	-0.001	25.727	-0.323	-0.323	0.000	0.000	0.000	0.000
71	A	107	ALA	0	0.013	0.019	28.076	-0.439	-0.439	0.000	0.000	0.000	0.000
72	A	108	ASN	0	0.008	-0.002	26.868	-0.645	-0.645	0.000	0.000	0.000	0.000
73	A	109	LEU	0	-0.056	-0.019	29.457	-0.409	-0.409	0.000	0.000	0.000	0.000
74	A	110	GLY	0	0.007	0.001	31.885	-0.326	-0.326	0.000	0.000	0.000	0.000
75	A	111	ALA	0	0.019	0.008	33.399	-0.314	-0.314	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.038	0.009	33.587	-0.267	-0.267	0.000	0.000	0.000	0.000
77	A	113	VAL	0	-0.049	-0.010	35.121	-0.281	-0.281	0.000	0.000	0.000	0.000
78	A	114	ALA	0	-0.015	0.001	37.445	-0.231	-0.231	0.000	0.000	0.000	0.000
79	A	115	LEU	0	-0.015	0.003	37.480	-0.243	-0.243	0.000	0.000	0.000	0.000
80	A	116	SER	0	-0.010	-0.020	38.743	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	117	GLY	0	0.023	0.022	40.895	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	118	PRO	0	-0.042	-0.020	42.662	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	119	GLY	0	-0.018	-0.011	45.346	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	120	SER	0	-0.061	-0.036	43.308	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	121	LEU	0	-0.019	-0.014	42.379	0.039	0.039	0.000	0.000	0.000	0.000
86	A	122	ILE	0	0.007	0.007	36.417	0.061	0.061	0.000	0.000	0.000	0.000
87	A	123	VAL	0	-0.004	-0.012	38.185	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	124	SER	0	-0.014	-0.017	32.435	0.165	0.165	0.000	0.000	0.000	0.000
89	A	125	ASP	-1	-0.708	-0.828	30.517	10.264	10.264	0.000	0.000	0.000	0.000
90	A	126	ALA	0	0.014	-0.007	31.207	0.265	0.265	0.000	0.000	0.000	0.000
91	A	127	LEU	0	-0.061	-0.047	26.366	0.242	0.242	0.000	0.000	0.000	0.000
92	A	128	SER	0	0.037	0.028	25.974	0.427	0.427	0.000	0.000	0.000	0.000
93	A	129	HIS	0	0.004	0.022	27.481	0.094	0.094	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.022	-0.024	24.971	-0.141	-0.141	0.000	0.000	0.000	0.000
95	A	131	SER	0	-0.022	-0.007	23.679	0.120	0.120	0.000	0.000	0.000	0.000
96	A	132	LEU	0	0.036	0.016	25.343	-0.160	-0.160	0.000	0.000	0.000	0.000
97	A	133	VAL	0	0.007	0.022	27.998	-0.484	-0.484	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.810	-0.884	27.597	10.976	10.976	0.000	0.000	0.000	0.000
99	A	135	ALA	0	0.019	0.003	30.623	-0.351	-0.351	0.000	0.000	0.000	0.000
100	A	136	CYS	0	-0.019	-0.002	32.477	-0.410	-0.410	0.000	0.000	0.000	0.000
101	A	137	ARG	1	0.909	0.984	33.673	-8.946	-8.946	0.000	0.000	0.000	0.000
102	A	138	LEU	0	-0.035	-0.028	33.475	-0.308	-0.308	0.000	0.000	0.000	0.000
103	A	139	SER	0	-0.008	-0.018	36.119	-0.308	-0.308	0.000	0.000	0.000	0.000
104	A	140	ARG	1	0.873	0.932	38.378	-7.875	-7.875	0.000	0.000	0.000	0.000
105	A	141	ALA	0	0.018	0.032	40.217	-0.255	-0.255	0.000	0.000	0.000	0.000
106	A	142	ARG	1	0.864	0.918	40.924	-6.918	-6.918	0.000	0.000	0.000	0.000
107	A	143	VAL	0	-0.013	-0.012	35.915	0.051	0.051	0.000	0.000	0.000	0.000
108	A	144	VAL	0	-0.034	-0.013	39.343	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	145	VAL	0	-0.003	0.000	33.410	0.113	0.113	0.000	0.000	0.000	0.000
110	A	146	SER	0	0.025	0.026	35.883	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	147	PRO	0	0.015	-0.012	34.706	0.346	0.346	0.000	0.000	0.000	0.000
112	A	148	HIS	1	0.717	0.827	28.241	-11.055	-11.055	0.000	0.000	0.000	0.000
113	A	149	ARG	1	0.886	0.933	30.240	-10.568	-10.568	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.858	-0.920	34.105	7.973	7.973	0.000	0.000	0.000	0.000
115	A	151	VAL	0	0.040	0.001	37.512	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.872	-0.938	39.790	7.184	7.184	0.000	0.000	0.000	0.000
117	A	153	ALA	0	-0.044	-0.011	39.632	-0.163	-0.163	0.000	0.000	0.000	0.000
118	A	154	VAL	0	-0.013	-0.013	38.043	-0.108	-0.108	0.000	0.000	0.000	0.000
119	A	155	ASP	-1	-0.789	-0.890	41.140	6.732	6.732	0.000	0.000	0.000	0.000
120	A	156	ALA	0	-0.003	0.000	44.621	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	157	ALA	0	-0.052	-0.029	42.576	-0.125	-0.125	0.000	0.000	0.000	0.000
122	A	158	LEU	0	-0.043	-0.026	42.622	-0.094	-0.094	0.000	0.000	0.000	0.000
123	A	159	ALA	0	0.000	0.005	45.832	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	160	ALA	0	-0.043	-0.015	48.352	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	161	ARG	1	0.696	0.870	46.649	-6.733	-6.733	0.000	0.000	0.000	0.000
126	A	162	THR	0	-0.003	-0.012	48.930	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	163	GLU	-1	-0.830	-0.893	46.920	6.719	6.719	0.000	0.000	0.000	0.000
128	A	164	GLU	-1	-0.836	-0.909	49.119	6.392	6.392	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.892	0.955	44.663	-6.760	-6.760	0.000	0.000	0.000	0.000
130	A	166	ALA	0	0.037	0.009	43.719	0.051	0.051	0.000	0.000	0.000	0.000
131	A	167	VAL	0	-0.016	-0.011	37.723	0.004	0.004	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.028	0.024	36.783	0.070	0.070	0.000	0.000	0.000	0.000
133	A	169	VAL	0	-0.012	-0.010	31.983	0.087	0.087	0.000	0.000	0.000	0.000
134	A	170	THR	0	-0.012	-0.017	30.883	0.042	0.042	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.799	-0.880	24.480	12.920	12.920	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.055	-0.063	27.653	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	173	VAL	0	-0.005	-0.008	22.616	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	174	PHE	0	0.017	0.003	24.185	0.299	0.299	0.000	0.000	0.000	0.000
139	A	175	SER	0	-0.029	-0.029	19.975	0.586	0.586	0.000	0.000	0.000	0.000
140	A	176	ALA	0	-0.031	0.002	19.515	0.820	0.820	0.000	0.000	0.000	0.000
141	A	177	ASP	-1	-0.762	-0.918	20.287	15.029	15.029	0.000	0.000	0.000	0.000
142	A	178	GLY	0	-0.008	0.026	21.524	0.143	0.143	0.000	0.000	0.000	0.000
143	A	179	ASP	-1	-0.829	-0.891	22.295	11.557	11.557	0.000	0.000	0.000	0.000
144	A	180	LEU	0	0.022	0.002	25.976	0.045	0.045	0.000	0.000	0.000	0.000
145	A	181	ALA	0	0.037	0.028	28.663	-0.240	-0.240	0.000	0.000	0.000	0.000
146	A	182	PRO	0	0.011	0.016	31.394	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	183	LEU	0	0.017	-0.006	31.652	-0.263	-0.263	0.000	0.000	0.000	0.000
148	A	184	ARG	1	0.887	0.939	35.708	-8.056	-8.056	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.868	-0.939	38.736	7.899	7.899	0.000	0.000	0.000	0.000
150	A	186	LEU	0	0.008	-0.008	35.126	-0.193	-0.193	0.000	0.000	0.000	0.000
151	A	187	HIS	0	-0.028	-0.014	39.263	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	188	ALA	0	-0.021	-0.008	41.017	-0.210	-0.210	0.000	0.000	0.000	0.000
153	A	189	VAL	0	-0.017	-0.011	42.309	-0.204	-0.204	0.000	0.000	0.000	0.000
154	A	190	CYS	0	-0.037	-0.016	40.760	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.836	0.895	43.624	-7.150	-7.150	0.000	0.000	0.000	0.000
156	A	192	ARG	1	0.796	0.897	46.421	-6.948	-6.948	0.000	0.000	0.000	0.000
157	A	193	HIS	0	-0.033	-0.017	46.185	-0.239	-0.239	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.004	0.008	48.069	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	195	ALA	0	-0.054	-0.026	43.084	0.001	0.001	0.000	0.000	0.000	0.000
160	A	196	LEU	0	0.002	0.000	39.786	0.005	0.005	0.000	0.000	0.000	0.000
161	A	197	LEU	0	0.003	-0.004	36.356	0.100	0.100	0.000	0.000	0.000	0.000
162	A	198	LEU	0	-0.019	-0.007	33.306	0.022	0.022	0.000	0.000	0.000	0.000
163	A	199	VAL	0	0.004	-0.016	30.506	0.172	0.172	0.000	0.000	0.000	0.000
164	A	200	ASP	-1	-0.797	-0.876	25.995	12.242	12.242	0.000	0.000	0.000	0.000
165	A	201	GLU	-1	-0.702	-0.839	26.978	11.073	11.073	0.000	0.000	0.000	0.000
166	A	202	ALA	0	-0.061	-0.026	21.988	0.334	0.334	0.000	0.000	0.000	0.000
167	A	203	HIS	0	-0.001	-0.002	17.947	0.963	0.963	0.000	0.000	0.000	0.000
168	A	204	GLY	0	0.037	0.031	21.930	0.108	0.108	0.000	0.000	0.000	0.000
169	A	205	LEU	0	0.009	0.010	23.900	-0.192	-0.192	0.000	0.000	0.000	0.000
170	A	206	GLY	0	-0.019	-0.025	22.462	0.635	0.635	0.000	0.000	0.000	0.000
171	A	207	VAL	0	-0.069	-0.036	20.133	0.400	0.400	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.782	0.859	22.877	-11.454	-11.454	0.000	0.000	0.000	0.000
173	A	209	GLY	0	0.036	0.024	26.393	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	210	THR	0	-0.054	-0.042	28.089	0.290	0.290	0.000	0.000	0.000	0.000
175	A	211	ARG	1	0.830	0.888	28.491	-9.541	-9.541	0.000	0.000	0.000	0.000
176	A	212	GLY	0	0.041	0.038	25.686	0.198	0.198	0.000	0.000	0.000	0.000
177	A	213	GLN	0	0.036	0.025	26.483	0.505	0.505	0.000	0.000	0.000	0.000
178	A	214	GLY	0	0.027	0.022	27.398	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.021	-0.035	28.401	-0.253	-0.253	0.000	0.000	0.000	0.000
180	A	216	LEU	0	0.012	-0.010	30.210	-0.349	-0.349	0.000	0.000	0.000	0.000
181	A	217	HIS	0	-0.012	-0.008	32.245	-0.215	-0.215	0.000	0.000	0.000	0.000
182	A	218	GLU	-1	-0.784	-0.847	29.576	10.206	10.206	0.000	0.000	0.000	0.000
183	A	219	VAL	0	-0.047	-0.018	33.296	-0.245	-0.245	0.000	0.000	0.000	0.000
184	A	220	GLY	0	0.012	0.013	35.841	-0.295	-0.295	0.000	0.000	0.000	0.000
185	A	221	LEU	0	-0.065	-0.043	36.305	-0.257	-0.257	0.000	0.000	0.000	0.000
186	A	222	ALA	0	0.006	0.003	35.797	0.025	0.025	0.000	0.000	0.000	0.000
187	A	223	GLY	0	0.044	0.026	37.408	-0.182	-0.182	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.052	-0.009	39.697	-0.236	-0.236	0.000	0.000	0.000	0.000
189	A	225	PRO	0	0.006	-0.004	41.214	0.092	0.092	0.000	0.000	0.000	0.000
190	A	226	ASP	-1	-0.776	-0.856	42.942	7.265	7.265	0.000	0.000	0.000	0.000
191	A	227	ILE	0	-0.023	-0.015	36.546	0.107	0.107	0.000	0.000	0.000	0.000
192	A	228	VAL	0	-0.022	0.000	35.275	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	229	MET	0	-0.008	0.010	29.433	0.086	0.086	0.000	0.000	0.000	0.000
194	A	230	THR	0	-0.011	-0.029	29.146	-0.101	-0.101	0.000	0.000	0.000	0.000
195	A	231	THR	0	0.025	0.015	25.661	0.379	0.379	0.000	0.000	0.000	0.000
196	A	232	THR	0	0.005	0.002	20.750	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	233	LEU	0	0.003	0.001	23.000	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	234	SER	0	-0.056	-0.045	18.147	0.427	0.427	0.000	0.000	0.000	0.000
199	A	235	LYS	1	0.843	0.924	16.667	-16.630	-16.630	0.000	0.000	0.000	0.000
200	A	236	ALA	0	0.035	0.027	17.329	0.450	0.450	0.000	0.000	0.000	0.000
201	A	237	LEU	0	-0.023	-0.016	19.426	0.028	0.028	0.000	0.000	0.000	0.000
202	A	238	GLY	0	0.022	0.018	17.247	-0.240	-0.240	0.000	0.000	0.000	0.000
203	A	239	SER	0	0.012	-0.007	18.123	0.160	0.160	0.000	0.000	0.000	0.000
204	A	240	GLN	0	-0.031	-0.029	19.260	0.245	0.245	0.000	0.000	0.000	0.000
205	A	241	GLY	0	0.053	0.018	21.699	-0.543	-0.543	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.072	-0.027	24.008	0.522	0.522	0.000	0.000	0.000	0.000
207	A	243	ALA	0	-0.015	-0.005	26.641	-0.273	-0.273	0.000	0.000	0.000	0.000
208	A	244	VAL	0	-0.014	0.001	29.869	0.186	0.186	0.000	0.000	0.000	0.000
209	A	245	LEU	0	0.012	-0.002	30.916	-0.168	-0.168	0.000	0.000	0.000	0.000
210	A	246	GLY	0	0.039	0.013	34.901	0.052	0.052	0.000	0.000	0.000	0.000
211	A	247	PRO	0	0.046	0.030	38.322	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	248	GLU	-1	-0.836	-0.936	41.512	7.586	7.586	0.000	0.000	0.000	0.000
213	A	249	ALA	0	-0.036	-0.012	43.203	0.024	0.024	0.000	0.000	0.000	0.000
214	A	250	VAL	0	-0.004	-0.005	38.618	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	251	ARG	1	0.843	0.911	37.885	-7.998	-7.998	0.000	0.000	0.000	0.000
216	A	252	ALA	0	0.031	0.006	40.160	0.045	0.045	0.000	0.000	0.000	0.000
217	A	253	HIS	0	-0.013	-0.009	41.455	-0.130	-0.130	0.000	0.000	0.000	0.000
218	A	254	LEU	0	-0.036	-0.006	36.186	0.059	0.059	0.000	0.000	0.000	0.000
219	A	255	ILE	0	-0.030	-0.012	39.370	0.064	0.064	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.951	-0.965	40.665	6.872	6.872	0.000	0.000	0.000	0.000
221	A	257	THR	0	-0.060	-0.044	42.400	0.009	0.009	0.000	0.000	0.000	0.000
222	A	258	ALA	0	0.004	0.001	36.750	0.085	0.085	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.961	0.961	37.812	-7.486	-7.486	0.000	0.000	0.000	0.000
224	A	260	SER	0	-0.069	-0.024	32.085	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	261	PHE	0	0.024	0.004	32.913	0.293	0.293	0.000	0.000	0.000	0.000
226	A	262	ILE	0	0.009	0.012	35.267	0.010	0.010	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.069	-0.038	36.598	-0.132	-0.132	0.000	0.000	0.000	0.000
228	A	264	ASP	-1	-0.814	-0.868	30.504	10.561	10.561	0.000	0.000	0.000	0.000
229	A	265	THR	0	-0.048	-0.032	31.854	-0.246	-0.246	0.000	0.000	0.000	0.000
230	A	266	GLY	0	0.005	0.018	31.561	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	267	LEU	0	-0.010	-0.004	25.373	0.318	0.318	0.000	0.000	0.000	0.000
232	A	268	ALA	0	0.019	0.012	26.227	-0.376	-0.376	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.056	0.028	28.075	0.233	0.233	0.000	0.000	0.000	0.000
234	A	270	ALA	0	0.015	0.014	24.787	0.034	0.034	0.000	0.000	0.000	0.000
235	A	271	ALA	0	0.025	0.018	23.867	0.250	0.250	0.000	0.000	0.000	0.000
236	A	272	VAL	0	0.023	0.015	24.867	0.159	0.159	0.000	0.000	0.000	0.000
237	A	273	GLY	0	0.020	0.007	27.672	-0.106	-0.106	0.000	0.000	0.000	0.000
238	A	274	ALA	0	0.010	0.011	21.947	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	275	ALA	0	0.029	0.008	23.697	0.189	0.189	0.000	0.000	0.000	0.000
240	A	276	SER	0	-0.032	-0.025	24.696	-0.152	-0.152	0.000	0.000	0.000	0.000
241	A	277	ALA	0	0.016	0.012	24.759	-0.216	-0.216	0.000	0.000	0.000	0.000
242	A	278	ALA	0	0.038	0.023	21.903	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	279	LEU	0	-0.030	-0.013	23.510	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	280	ARG	1	0.916	0.940	26.446	-10.312	-10.312	0.000	0.000	0.000	0.000
245	A	281	VAL	0	0.004	0.014	21.826	-0.201	-0.201	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.033	-0.015	23.550	0.027	0.027	0.000	0.000	0.000	0.000
247	A	283	ASP	-1	-0.879	-0.933	25.150	9.429	9.429	0.000	0.000	0.000	0.000
248	A	284	ALA	0	-0.022	-0.006	27.381	-0.330	-0.330	0.000	0.000	0.000	0.000
249	A	285	GLU	-1	-0.882	-0.919	22.590	12.436	12.436	0.000	0.000	0.000	0.000
250	A	286	PRO	0	0.044	0.017	24.722	0.444	0.444	0.000	0.000	0.000	0.000
251	A	287	GLN	0	0.038	0.015	23.378	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	288	ARG	1	0.846	0.908	17.898	-13.532	-13.532	0.000	0.000	0.000	0.000
253	A	289	ALA	0	0.058	0.021	20.691	0.611	0.611	0.000	0.000	0.000	0.000
254	A	290	ARG	1	0.777	0.889	22.688	-11.887	-11.887	0.000	0.000	0.000	0.000
255	A	291	ALA	0	0.039	0.010	19.319	0.207	0.207	0.000	0.000	0.000	0.000
256	A	292	VAL	0	-0.004	0.002	16.497	0.543	0.543	0.000	0.000	0.000	0.000
257	A	293	LEU	0	-0.026	-0.011	18.380	0.434	0.434	0.000	0.000	0.000	0.000
258	A	294	ASP	-1	-0.813	-0.894	20.606	12.722	12.722	0.000	0.000	0.000	0.000
259	A	295	ARG	1	0.766	0.850	15.268	-16.776	-16.776	0.000	0.000	0.000	0.000
260	A	296	ALA	0	0.047	0.029	16.867	0.642	0.642	0.000	0.000	0.000	0.000
261	A	297	ALA	0	0.023	0.006	17.846	0.153	0.153	0.000	0.000	0.000	0.000
262	A	298	GLU	-1	-0.828	-0.908	17.493	16.241	16.241	0.000	0.000	0.000	0.000
263	A	299	LEU	0	-0.024	-0.017	12.382	0.311	0.311	0.000	0.000	0.000	0.000
264	A	300	ALA	0	-0.003	-0.006	16.336	0.217	0.217	0.000	0.000	0.000	0.000
265	A	301	THR	0	-0.035	-0.024	19.468	-0.584	-0.584	0.000	0.000	0.000	0.000
266	A	302	ILE	0	-0.082	-0.029	14.159	-0.268	-0.268	0.000	0.000	0.000	0.000
267	A	303	ALA	0	-0.008	-0.005	16.632	0.072	0.072	0.000	0.000	0.000	0.000
268	A	304	GLY	0	-0.031	-0.010	18.107	-0.346	-0.346	0.000	0.000	0.000	0.000
269	A	305	VAL	0	-0.072	-0.029	20.578	-0.531	-0.531	0.000	0.000	0.000	0.000
270	A	306	THR	0	-0.011	-0.008	22.941	-0.129	-0.129	0.000	0.000	0.000	0.000
271	A	307	GLU	-1	-0.950	-0.962	24.858	11.779	11.779	0.000	0.000	0.000	0.000
272	A	308	ALA	0	0.018	0.000	24.351	0.547	0.547	0.000	0.000	0.000	0.000
273	A	309	PRO	0	-0.001	0.002	20.157	-0.341	-0.341	0.000	0.000	0.000	0.000
274	A	310	VAL	0	-0.023	0.001	22.892	-0.297	-0.297	0.000	0.000	0.000	0.000
275	A	311	SER	0	-0.019	-0.036	21.451	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.037	0.026	16.673	0.157	0.157	0.000	0.000	0.000	0.000
277	A	313	VAL	0	-0.009	0.008	14.937	1.078	1.078	0.000	0.000	0.000	0.000
278	A	314	VAL	0	0.043	0.010	15.848	-1.141	-1.141	0.000	0.000	0.000	0.000
279	A	315	SER	0	-0.017	-0.030	16.332	1.386	1.386	0.000	0.000	0.000	0.000
280	A	316	VAL	0	0.012	-0.003	16.228	-0.800	-0.800	0.000	0.000	0.000	0.000
281	A	317	ILE	0	-0.038	-0.017	18.130	0.689	0.689	0.000	0.000	0.000	0.000
282	A	318	LEU	0	-0.033	0.002	16.271	-0.317	-0.317	0.000	0.000	0.000	0.000
283	A	319	GLY	0	0.036	0.006	20.616	-0.769	-0.769	0.000	0.000	0.000	0.000
284	A	320	ASP	-1	-0.836	-0.914	22.247	14.070	14.070	0.000	0.000	0.000	0.000
285	A	321	PRO	0	-0.030	-0.051	19.943	0.860	0.860	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.927	-0.970	16.951	19.428	19.428	0.000	0.000	0.000	0.000
287	A	323	ILE	0	-0.020	0.018	18.080	0.391	0.391	0.000	0.000	0.000	0.000
288	A	324	ALA	0	-0.020	-0.013	16.214	0.999	0.999	0.000	0.000	0.000	0.000
289	A	325	VAL	0	-0.018	-0.021	12.683	1.580	1.580	0.000	0.000	0.000	0.000
290	A	326	GLY	0	0.094	0.060	12.595	1.915	1.915	0.000	0.000	0.000	0.000
291	A	327	ALA	0	0.004	-0.001	12.874	1.227	1.227	0.000	0.000	0.000	0.000
292	A	328	ALA	0	-0.004	-0.012	9.897	1.749	1.749	0.000	0.000	0.000	0.000
293	A	329	ALA	0	-0.001	0.005	8.175	4.964	4.964	0.000	0.000	0.000	0.000
294	A	330	ALA	0	0.051	0.031	8.585	2.238	2.238	0.000	0.000	0.000	0.000
295	A	331	CYS	0	-0.087	-0.047	7.789	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	332	LEU	0	-0.013	0.001	2.648	-0.389	1.589	0.883	-1.140	-1.720	0.014
297	A	333	ASP	-1	-0.922	-0.951	4.317	42.683	42.891	-0.001	-0.009	-0.198	0.000
298	A	334	ARG	1	0.729	0.858	6.888	-28.100	-28.100	0.000	0.000	0.000	0.000
299	A	335	GLY	0	0.007	0.009	2.756	-4.235	-3.721	0.277	-0.245	-0.546	0.001
300	A	336	VAL	0	-0.016	-0.014	2.430	-1.918	-0.926	2.269	-1.365	-1.895	-0.019
301	A	337	ARG	1	0.891	0.947	2.613	-70.337	-65.604	1.400	-2.676	-3.457	0.034
302	A	338	VAL	0	0.003	0.000	4.712	-7.381	-7.330	0.000	-0.040	-0.011	0.000
303	A	339	GLY	0	0.011	0.009	8.327	1.054	1.054	0.000	0.000	0.000	0.000
304	A	340	CYS	0	-0.030	-0.007	10.859	-1.467	-1.467	0.000	0.000	0.000	0.000
305	A	341	PHE	0	-0.040	-0.006	13.528	-0.169	-0.169	0.000	0.000	0.000	0.000
306	A	342	ARG	1	0.993	0.979	13.996	-21.046	-21.046	0.000	0.000	0.000	0.000
307	A	343	PRO	0	0.053	0.056	19.407	-0.251	-0.251	0.000	0.000	0.000	0.000
308	A	344	PRO	0	-0.035	-0.023	20.977	0.531	0.531	0.000	0.000	0.000	0.000
309	A	345	THR	0	-0.053	-0.043	18.674	-0.169	-0.169	0.000	0.000	0.000	0.000
310	A	346	VAL	0	0.019	0.018	20.674	-0.306	-0.306	0.000	0.000	0.000	0.000
311	A	347	PRO	0	0.018	-0.004	23.194	-0.196	-0.196	0.000	0.000	0.000	0.000
312	A	348	ALA	0	0.019	-0.003	24.625	0.417	0.417	0.000	0.000	0.000	0.000
313	A	349	GLY	0	0.005	0.011	25.265	0.224	0.224	0.000	0.000	0.000	0.000
314	A	350	THR	0	-0.005	0.006	23.249	-0.128	-0.128	0.000	0.000	0.000	0.000
315	A	351	SER	0	0.027	0.018	19.555	0.448	0.448	0.000	0.000	0.000	0.000
316	A	352	ARG	1	0.802	0.881	17.833	-14.877	-14.877	0.000	0.000	0.000	0.000
317	A	353	LEU	0	0.038	0.015	12.264	0.844	0.844	0.000	0.000	0.000	0.000
318	A	354	ARG	1	0.795	0.931	13.215	-18.808	-18.808	0.000	0.000	0.000	0.000
319	A	355	LEU	0	-0.002	-0.008	11.374	2.526	2.526	0.000	0.000	0.000	0.000
320	A	356	ALA	0	-0.015	0.000	11.252	-2.345	-2.345	0.000	0.000	0.000	0.000
321	A	357	ALA	0	-0.001	0.017	11.482	1.464	1.464	0.000	0.000	0.000	0.000
322	A	358	ARG	1	0.840	0.904	7.193	-28.368	-28.368	0.000	0.000	0.000	0.000
323	A	359	ALA	0	-0.016	-0.010	13.757	-0.140	-0.140	0.000	0.000	0.000	0.000
324	A	360	SER	0	-0.023	-0.010	12.258	-0.283	-0.283	0.000	0.000	0.000	0.000
325	A	361	LEU	0	-0.050	-0.001	9.564	0.663	0.663	0.000	0.000	0.000	0.000
326	A	362	THR	0	0.031	-0.004	9.912	-1.541	-1.541	0.000	0.000	0.000	0.000
327	A	363	ASP	-1	-0.812	-0.913	12.376	16.372	16.372	0.000	0.000	0.000	0.000
328	A	364	ASP	-1	-0.928	-0.960	10.593	18.504	18.504	0.000	0.000	0.000	0.000
329	A	365	GLU	-1	-0.770	-0.871	6.832	27.452	27.452	0.000	0.000	0.000	0.000
330	A	366	MET	0	0.010	0.012	8.976	1.757	1.757	0.000	0.000	0.000	0.000
331	A	367	ALA	0	-0.053	-0.024	12.037	-0.396	-0.396	0.000	0.000	0.000	0.000
332	A	368	LEU	0	-0.014	0.000	4.707	-0.729	-0.686	-0.001	-0.004	-0.038	0.000
333	A	369	ALA	0	0.034	0.007	9.322	0.707	0.707	0.000	0.000	0.000	0.000
334	A	370	ARG	1	0.932	0.976	10.203	-17.549	-17.549	0.000	0.000	0.000	0.000
335	A	371	GLN	0	0.001	0.019	11.520	0.631	0.631	0.000	0.000	0.000	0.000
336	A	372	VAL	0	0.020	0.013	7.672	-1.225	-1.225	0.000	0.000	0.000	0.000
337	A	373	LEU	0	0.032	0.010	10.235	-0.486	-0.486	0.000	0.000	0.000	0.000
338	A	374	THR	0	-0.039	-0.034	12.576	-1.417	-1.417	0.000	0.000	0.000	0.000
339	A	375	ASP	-1	-0.912	-0.943	13.801	18.979	18.979	0.000	0.000	0.000	0.000
340	A	376	VAL	0	0.056	0.017	11.286	-0.984	-0.984	0.000	0.000	0.000	0.000
341	A	377	LEU	0	-0.031	-0.017	14.626	-1.019	-1.019	0.000	0.000	0.000	0.000
342	A	378	ALA	0	-0.049	-0.017	17.144	-1.045	-1.045	0.000	0.000	0.000	0.000
343	A	379	THR	0	-0.050	-0.029	17.249	-1.174	-1.174	0.000	0.000	0.000	0.000
344	A	380	ALA	0	-0.031	-0.012	16.887	-0.082	-0.082	0.000	0.000	0.000	0.000
345	A	381	ARG	1	0.831	0.906	19.022	-15.902	-15.902	0.000	0.000	0.000	0.000
346	A	382	ALA	0	-0.022	0.014	22.081	-0.973	-0.973	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLU)