FMO DATABASE

FMODB ID: 43Y4N

Calculation Name: 4DIO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIO

Chain ID: A

ChEMBL ID:

UniProt ID: F7X914

Base Structure: X-ray

Registration Date: 2023-03-14

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4820209.644141
FMO2-HF: Nuclear repulsion	4691606.590924
FMO2-HF: Total energy	-128603.053217
FMO2-MP2: Total energy	-128975.516212

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:GLU)

Summations of interaction energy for fragment #1(A:32: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.
-7.193	4.623	17.004	-13.478	-15.343	0.101

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.875 / q_NPA : -0.945

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	VAL	0	-0.002	0.002	3.737	-1.761	0.267	-0.043	-0.843	-1.142	0.003
4	A	35	PHE	0	0.008	0.000	6.482	-2.310	-2.310	0.000	0.000	0.000	0.000
5	A	36	ILE	0	-0.028	-0.011	9.854	-0.179	-0.179	0.000	0.000	0.000	0.000
6	A	37	ALA	0	0.025	0.011	12.936	-0.791	-0.791	0.000	0.000	0.000	0.000
7	A	38	LYS	1	0.818	0.892	15.697	-12.939	-12.939	0.000	0.000	0.000	0.000
8	A	39	GLU	-1	-0.820	-0.902	19.259	14.733	14.733	0.000	0.000	0.000	0.000
9	A	40	SER	0	-0.013	-0.031	21.413	-0.445	-0.445	0.000	0.000	0.000	0.000
10	A	41	ASP	-1	-0.803	-0.883	24.011	10.226	10.226	0.000	0.000	0.000	0.000
11	A	42	PRO	0	0.025	0.016	26.602	0.058	0.058	0.000	0.000	0.000	0.000
12	A	43	ASN	0	-0.079	-0.042	29.209	-0.471	-0.471	0.000	0.000	0.000	0.000
13	A	44	GLU	-1	-0.778	-0.844	23.528	11.889	11.889	0.000	0.000	0.000	0.000
14	A	45	GLY	0	0.027	0.023	25.440	0.136	0.136	0.000	0.000	0.000	0.000
15	A	46	ARG	1	0.760	0.837	22.653	-12.106	-12.106	0.000	0.000	0.000	0.000
16	A	47	VAL	0	0.017	0.006	17.848	0.204	0.204	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.010	0.006	14.932	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	49	GLY	0	0.033	0.028	15.313	1.030	1.030	0.000	0.000	0.000	0.000
19	A	50	SER	0	0.024	0.003	15.973	-0.960	-0.960	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.090	0.036	16.472	0.829	0.829	0.000	0.000	0.000	0.000
21	A	52	GLU	-1	-0.826	-0.903	16.848	16.714	16.714	0.000	0.000	0.000	0.000
22	A	53	SER	0	0.072	0.036	14.075	0.435	0.435	0.000	0.000	0.000	0.000
23	A	54	VAL	0	0.017	0.020	12.316	1.617	1.617	0.000	0.000	0.000	0.000
24	A	55	LYS	1	0.972	0.987	11.990	-14.702	-14.702	0.000	0.000	0.000	0.000
25	A	56	LYS	1	0.829	0.908	12.569	-21.687	-21.687	0.000	0.000	0.000	0.000
26	A	57	LEU	0	0.029	0.018	7.987	1.359	1.359	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.859	0.932	7.054	-23.990	-23.990	0.000	0.000	0.000	0.000
28	A	59	SER	0	-0.112	-0.061	8.760	1.050	1.050	0.000	0.000	0.000	0.000
29	A	60	LEU	0	-0.049	-0.028	7.382	-0.636	-0.636	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.017	0.022	6.037	4.524	4.524	0.000	0.000	0.000	0.000
31	A	62	PHE	0	-0.011	0.013	2.303	-2.247	-0.414	0.972	-0.938	-1.867	0.004
32	A	63	ASP	-1	-0.821	-0.886	3.342	21.860	22.947	0.003	-0.421	-0.669	0.001
33	A	64	VAL	0	-0.015	-0.013	5.161	0.914	0.829	-0.001	-0.012	0.098	0.000
34	A	65	VAL	0	0.022	0.019	8.368	-1.956	-1.956	0.000	0.000	0.000	0.000
35	A	66	VAL	0	-0.022	-0.012	10.624	0.255	0.255	0.000	0.000	0.000	0.000
36	A	67	GLU	-1	-0.851	-0.914	14.085	15.003	15.003	0.000	0.000	0.000	0.000
37	A	68	ALA	0	0.031	0.006	16.413	-0.535	-0.535	0.000	0.000	0.000	0.000
38	A	69	GLY	0	0.003	-0.015	19.676	-0.395	-0.395	0.000	0.000	0.000	0.000
39	A	70	ALA	0	0.004	0.009	18.336	-0.519	-0.519	0.000	0.000	0.000	0.000
40	A	71	GLY	0	0.058	0.031	20.322	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	72	LEU	0	0.003	0.015	21.760	-0.517	-0.517	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.006	0.003	25.164	-0.389	-0.389	0.000	0.000	0.000	0.000
43	A	74	SER	0	0.016	-0.014	23.372	-0.481	-0.481	0.000	0.000	0.000	0.000
44	A	75	ARG	1	0.829	0.908	25.436	-9.807	-9.807	0.000	0.000	0.000	0.000
45	A	76	ILE	0	-0.035	-0.007	20.452	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	77	PRO	0	-0.020	-0.009	22.579	0.262	0.262	0.000	0.000	0.000	0.000
47	A	78	ASP	-1	-0.759	-0.886	19.771	13.932	13.932	0.000	0.000	0.000	0.000
48	A	79	GLN	0	0.077	0.037	19.392	0.731	0.731	0.000	0.000	0.000	0.000
49	A	80	GLU	-1	-0.877	-0.923	20.690	12.360	12.360	0.000	0.000	0.000	0.000
50	A	81	TYR	0	-0.002	-0.035	16.156	0.276	0.276	0.000	0.000	0.000	0.000
51	A	82	GLU	-1	-0.881	-0.932	15.978	14.824	14.824	0.000	0.000	0.000	0.000
52	A	83	LYS	1	0.734	0.865	16.498	-11.787	-11.787	0.000	0.000	0.000	0.000
53	A	84	ALA	0	-0.111	-0.056	16.028	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	85	GLY	0	-0.008	-0.017	12.838	0.992	0.992	0.000	0.000	0.000	0.000
55	A	86	ALA	0	-0.031	-0.004	11.365	1.131	1.131	0.000	0.000	0.000	0.000
56	A	87	ARG	1	0.883	0.920	8.068	-25.352	-25.352	0.000	0.000	0.000	0.000
57	A	88	VAL	0	0.015	-0.001	13.225	0.762	0.762	0.000	0.000	0.000	0.000
58	A	89	GLY	0	0.011	0.005	14.138	0.234	0.234	0.000	0.000	0.000	0.000
59	A	90	THR	0	-0.073	-0.051	15.140	-1.096	-1.096	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.087	0.029	15.019	0.851	0.851	0.000	0.000	0.000	0.000
61	A	92	ALA	0	-0.038	-0.013	15.479	0.547	0.547	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.818	-0.906	11.027	18.995	18.995	0.000	0.000	0.000	0.000
63	A	94	ALA	0	0.033	0.035	10.274	2.013	2.013	0.000	0.000	0.000	0.000
64	A	95	LYS	1	0.837	0.922	11.037	-15.724	-15.724	0.000	0.000	0.000	0.000
65	A	96	THR	0	-0.098	-0.073	8.255	0.441	0.441	0.000	0.000	0.000	0.000
66	A	97	ALA	0	-0.026	0.010	6.263	2.527	2.527	0.000	0.000	0.000	0.000
67	A	98	ASP	-1	-0.786	-0.878	2.340	45.884	47.826	3.420	-2.643	-2.719	-0.025
68	A	99	VAL	0	-0.035	-0.026	4.188	-0.158	0.029	-0.001	-0.012	-0.175	0.000
69	A	100	ILE	0	-0.028	0.006	6.675	-1.705	-1.705	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.012	-0.011	9.687	-0.383	-0.383	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.864	0.901	12.071	-15.951	-15.951	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.006	0.015	15.726	0.094	0.094	0.000	0.000	0.000	0.000
73	A	104	ARG	1	0.849	0.903	19.215	-11.595	-11.595	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.868	0.941	19.501	-11.878	-11.878	0.000	0.000	0.000	0.000
75	A	106	PRO	0	-0.008	0.006	16.785	-0.510	-0.510	0.000	0.000	0.000	0.000
76	A	107	SER	0	-0.031	-0.027	19.564	-0.488	-0.488	0.000	0.000	0.000	0.000
77	A	108	ALA	0	0.032	-0.009	21.945	0.416	0.416	0.000	0.000	0.000	0.000
78	A	109	GLN	0	-0.050	-0.024	23.629	0.088	0.088	0.000	0.000	0.000	0.000
79	A	110	GLU	-1	-0.756	-0.836	18.729	13.896	13.896	0.000	0.000	0.000	0.000
80	A	111	ILE	0	0.041	0.029	17.305	0.740	0.740	0.000	0.000	0.000	0.000
81	A	112	SER	0	-0.017	0.001	17.508	0.744	0.744	0.000	0.000	0.000	0.000
82	A	113	GLY	0	-0.016	-0.024	16.748	0.099	0.099	0.000	0.000	0.000	0.000
83	A	114	TYR	0	0.022	0.011	12.614	0.821	0.821	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.831	0.908	5.716	-38.142	-38.142	0.000	0.000	0.000	0.000
85	A	116	SER	0	0.037	0.009	12.251	1.003	1.003	0.000	0.000	0.000	0.000
86	A	117	GLY	0	0.003	-0.013	10.538	1.446	1.446	0.000	0.000	0.000	0.000
87	A	118	ALA	0	-0.035	-0.001	8.528	3.728	3.728	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.016	0.009	7.503	-2.542	-2.542	0.000	0.000	0.000	0.000
89	A	120	VAL	0	-0.011	0.002	9.440	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	121	ILE	0	-0.018	-0.010	10.017	-0.944	-0.944	0.000	0.000	0.000	0.000
91	A	122	ALA	0	-0.001	-0.006	13.498	-0.291	-0.291	0.000	0.000	0.000	0.000
92	A	123	ILE	0	-0.030	-0.012	16.983	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	124	MET	0	-0.010	0.001	16.138	-0.737	-0.737	0.000	0.000	0.000	0.000
94	A	125	ASP	-1	-0.829	-0.920	21.136	10.734	10.734	0.000	0.000	0.000	0.000
95	A	126	PRO	0	0.043	0.022	23.328	-0.351	-0.351	0.000	0.000	0.000	0.000
96	A	127	TYR	0	-0.013	-0.012	25.142	-0.303	-0.303	0.000	0.000	0.000	0.000
97	A	128	GLY	0	0.038	0.028	28.768	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	129	ASN	0	-0.112	-0.059	26.472	-0.410	-0.410	0.000	0.000	0.000	0.000
99	A	130	GLU	-1	-0.791	-0.917	26.145	12.723	12.723	0.000	0.000	0.000	0.000
100	A	131	GLU	-1	-0.897	-0.941	26.786	10.641	10.641	0.000	0.000	0.000	0.000
101	A	132	ALA	0	-0.024	-0.016	23.889	0.339	0.339	0.000	0.000	0.000	0.000
102	A	133	ILE	0	0.010	0.015	22.159	0.750	0.750	0.000	0.000	0.000	0.000
103	A	134	SER	0	0.036	0.017	22.057	0.773	0.773	0.000	0.000	0.000	0.000
104	A	135	ALA	0	-0.035	-0.013	23.102	0.382	0.382	0.000	0.000	0.000	0.000
105	A	136	MET	0	-0.048	-0.026	18.215	0.667	0.667	0.000	0.000	0.000	0.000
106	A	137	ALA	0	0.043	0.028	18.222	0.970	0.970	0.000	0.000	0.000	0.000
107	A	138	GLY	0	0.022	0.017	19.217	0.538	0.538	0.000	0.000	0.000	0.000
108	A	139	ALA	0	-0.084	-0.037	17.708	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	140	GLY	0	-0.015	-0.021	16.189	0.960	0.960	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.059	-0.015	13.455	1.888	1.888	0.000	0.000	0.000	0.000
111	A	142	THR	0	-0.003	0.014	10.952	-0.751	-0.751	0.000	0.000	0.000	0.000
112	A	143	THR	0	-0.013	0.000	12.491	1.236	1.236	0.000	0.000	0.000	0.000
113	A	144	PHE	0	0.052	0.025	10.819	-0.305	-0.305	0.000	0.000	0.000	0.000
114	A	145	ALA	0	0.004	-0.002	15.853	-0.141	-0.141	0.000	0.000	0.000	0.000
115	A	146	MET	0	0.014	0.001	15.482	-0.257	-0.257	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.850	-0.930	19.404	13.704	13.704	0.000	0.000	0.000	0.000
117	A	148	LEU	0	-0.050	-0.024	21.604	-0.647	-0.647	0.000	0.000	0.000	0.000
118	A	149	MET	0	0.000	0.017	19.011	0.441	0.441	0.000	0.000	0.000	0.000
119	A	150	PRO	0	0.009	0.000	21.278	-0.806	-0.806	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.842	0.924	24.127	-11.415	-11.415	0.000	0.000	0.000	0.000
121	A	152	ILE	0	0.030	0.022	23.904	-0.620	-0.620	0.000	0.000	0.000	0.000
122	A	153	THR	0	0.018	-0.014	26.225	0.514	0.514	0.000	0.000	0.000	0.000
123	A	154	ARG	1	0.988	0.983	21.571	-13.692	-13.692	0.000	0.000	0.000	0.000
124	A	155	ALA	0	0.027	0.025	21.506	0.540	0.540	0.000	0.000	0.000	0.000
125	A	156	GLN	0	-0.008	-0.011	22.432	0.015	0.015	0.000	0.000	0.000	0.000
126	A	157	SER	0	-0.020	0.001	20.549	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	158	MET	0	-0.008	0.015	16.522	0.482	0.482	0.000	0.000	0.000	0.000
128	A	159	ASP	-1	-0.743	-0.833	20.124	12.329	12.329	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.061	0.027	19.945	-0.495	-0.495	0.000	0.000	0.000	0.000
130	A	161	LEU	0	-0.025	-0.003	22.970	-0.551	-0.551	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.037	-0.054	26.437	-0.685	-0.685	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.031	-0.015	23.096	-0.586	-0.586	0.000	0.000	0.000	0.000
133	A	164	GLN	0	0.025	0.007	24.068	-0.472	-0.472	0.000	0.000	0.000	0.000
134	A	165	ALA	0	0.020	0.017	27.246	-0.427	-0.427	0.000	0.000	0.000	0.000
135	A	166	ASN	0	-0.022	-0.015	29.808	-0.719	-0.719	0.000	0.000	0.000	0.000
136	A	167	LEU	0	-0.001	0.013	27.332	-0.302	-0.302	0.000	0.000	0.000	0.000
137	A	168	ALA	0	0.025	0.011	31.296	-0.287	-0.287	0.000	0.000	0.000	0.000
138	A	169	GLY	0	0.029	0.012	33.062	-0.290	-0.290	0.000	0.000	0.000	0.000
139	A	170	TYR	0	-0.011	-0.007	34.427	-0.289	-0.289	0.000	0.000	0.000	0.000
140	A	171	GLN	0	-0.004	-0.010	33.793	-0.422	-0.422	0.000	0.000	0.000	0.000
141	A	172	ALA	0	0.030	0.020	36.135	-0.198	-0.198	0.000	0.000	0.000	0.000
142	A	173	VAL	0	-0.023	-0.008	38.684	-0.240	-0.240	0.000	0.000	0.000	0.000
143	A	174	ILE	0	-0.049	-0.017	38.036	-0.205	-0.205	0.000	0.000	0.000	0.000
144	A	175	ASP	-1	-0.734	-0.854	37.905	8.018	8.018	0.000	0.000	0.000	0.000
145	A	176	ALA	0	-0.031	-0.014	40.980	-0.171	-0.171	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.039	-0.040	44.070	-0.170	-0.170	0.000	0.000	0.000	0.000
147	A	178	TYR	0	-0.073	-0.020	43.138	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	179	GLU	-1	-0.801	-0.895	44.255	6.772	6.772	0.000	0.000	0.000	0.000
149	A	180	TYR	0	-0.068	-0.011	46.793	-0.228	-0.228	0.000	0.000	0.000	0.000
150	A	181	ASP	-1	-0.874	-0.926	49.545	5.988	5.988	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.806	0.893	52.106	-5.855	-5.855	0.000	0.000	0.000	0.000
152	A	183	ALA	0	0.024	0.017	51.150	0.131	0.131	0.000	0.000	0.000	0.000
153	A	184	LEU	0	0.029	0.006	46.132	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	185	PRO	0	0.026	0.027	49.269	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	186	MET	0	-0.016	-0.001	51.862	-0.103	-0.103	0.000	0.000	0.000	0.000
156	A	187	MET	0	-0.056	-0.023	53.829	0.072	0.072	0.000	0.000	0.000	0.000
157	A	188	MET	0	-0.008	-0.011	56.870	-0.115	-0.115	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.020	-0.024	59.424	0.023	0.023	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.036	0.007	62.133	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	191	ALA	0	-0.033	-0.005	63.963	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.046	0.036	65.011	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	193	THR	0	-0.046	-0.031	61.231	0.055	0.055	0.000	0.000	0.000	0.000
163	A	194	VAL	0	0.011	0.024	56.723	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	195	PRO	0	0.014	-0.013	57.806	0.060	0.060	0.000	0.000	0.000	0.000
165	A	196	ALA	0	0.032	0.026	53.280	0.052	0.052	0.000	0.000	0.000	0.000
166	A	197	ALA	0	-0.041	-0.010	50.710	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	198	LYS	1	0.803	0.895	51.958	-5.676	-5.676	0.000	0.000	0.000	0.000
168	A	199	ILE	0	0.044	0.020	45.690	0.030	0.030	0.000	0.000	0.000	0.000
169	A	200	PHE	0	-0.003	-0.013	48.061	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	VAL	0	-0.003	0.002	41.499	0.089	0.089	0.000	0.000	0.000	0.000
171	A	202	MET	0	-0.029	-0.007	43.622	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.006	0.008	40.485	0.161	0.161	0.000	0.000	0.000	0.000
173	A	204	ALA	0	0.010	-0.022	40.313	0.063	0.063	0.000	0.000	0.000	0.000
174	A	205	GLY	0	0.005	0.001	36.026	0.092	0.092	0.000	0.000	0.000	0.000
175	A	206	VAL	0	0.005	-0.008	30.714	-0.154	-0.154	0.000	0.000	0.000	0.000
176	A	207	ALA	0	0.042	0.024	33.954	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	208	GLY	0	0.050	0.024	35.103	-0.155	-0.155	0.000	0.000	0.000	0.000
178	A	209	LEU	0	-0.019	-0.008	36.886	-0.206	-0.206	0.000	0.000	0.000	0.000
179	A	210	GLN	0	0.002	0.001	34.048	-0.418	-0.418	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.020	0.026	37.259	-0.148	-0.148	0.000	0.000	0.000	0.000
181	A	212	ILE	0	0.027	0.004	39.688	-0.215	-0.215	0.000	0.000	0.000	0.000
182	A	213	ALA	0	-0.003	0.005	39.332	-0.198	-0.198	0.000	0.000	0.000	0.000
183	A	214	THR	0	-0.042	-0.050	38.653	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	215	ALA	0	0.023	0.004	41.077	-0.143	-0.143	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.914	0.970	44.357	-6.839	-6.839	0.000	0.000	0.000	0.000
186	A	217	ARG	1	0.896	0.954	38.037	-8.076	-8.076	0.000	0.000	0.000	0.000
187	A	218	LEU	0	-0.034	-0.009	43.029	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	219	GLY	0	0.018	0.006	46.487	-0.139	-0.139	0.000	0.000	0.000	0.000
189	A	220	ALA	0	-0.017	0.004	48.023	-0.148	-0.148	0.000	0.000	0.000	0.000
190	A	221	VAL	0	-0.022	-0.014	49.986	0.027	0.027	0.000	0.000	0.000	0.000
191	A	222	VAL	0	0.008	0.007	45.734	0.021	0.021	0.000	0.000	0.000	0.000
192	A	223	SER	0	-0.033	-0.010	48.957	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	224	ALA	0	0.029	0.006	44.896	0.118	0.118	0.000	0.000	0.000	0.000
194	A	225	THR	0	0.002	-0.001	45.748	-0.116	-0.116	0.000	0.000	0.000	0.000
195	A	226	ASP	-1	-0.750	-0.839	41.112	8.133	8.133	0.000	0.000	0.000	0.000
196	A	227	VAL	0	0.040	0.020	42.466	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	228	ARG	1	0.827	0.895	38.106	-8.336	-8.336	0.000	0.000	0.000	0.000
198	A	229	PRO	0	0.077	0.022	44.035	0.035	0.035	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.004	0.004	42.449	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	231	ALA	0	-0.003	0.001	42.209	0.082	0.082	0.000	0.000	0.000	0.000
201	A	232	LYS	1	0.806	0.895	43.229	-6.232	-6.232	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.925	-0.964	44.323	7.193	7.193	0.000	0.000	0.000	0.000
203	A	234	GLN	0	0.001	-0.011	37.694	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	235	VAL	0	-0.001	-0.011	42.930	0.015	0.015	0.000	0.000	0.000	0.000
205	A	236	ALA	0	0.019	0.011	44.653	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	237	SER	0	-0.024	0.000	43.741	-0.087	-0.087	0.000	0.000	0.000	0.000
207	A	238	LEU	0	-0.054	-0.014	40.453	0.057	0.057	0.000	0.000	0.000	0.000
208	A	239	GLY	0	-0.049	-0.032	44.623	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	240	ALA	0	-0.027	0.002	46.447	-0.127	-0.127	0.000	0.000	0.000	0.000
210	A	241	LYS	1	0.959	0.973	48.421	-5.823	-5.823	0.000	0.000	0.000	0.000
211	A	242	PHE	0	0.032	0.005	45.598	0.048	0.048	0.000	0.000	0.000	0.000
212	A	243	ILE	0	-0.048	-0.020	49.628	-0.154	-0.154	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.011	-0.021	50.672	0.129	0.129	0.000	0.000	0.000	0.000
214	A	245	VAL	0	-0.005	0.007	52.783	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	246	GLU	-1	-0.883	-0.922	54.344	6.152	6.152	0.000	0.000	0.000	0.000
216	A	247	ASP	-1	-0.933	-0.953	55.703	5.518	5.518	0.000	0.000	0.000	0.000
217	A	265	GLY	0	0.003	-0.009	52.631	0.003	0.003	0.000	0.000	0.000	0.000
218	A	266	GLU	-1	-0.838	-0.927	54.388	5.874	5.874	0.000	0.000	0.000	0.000
219	A	267	TYR	0	0.070	0.025	48.865	0.012	0.012	0.000	0.000	0.000	0.000
220	A	268	GLN	0	-0.064	-0.031	49.002	-0.047	-0.047	0.000	0.000	0.000	0.000
221	A	269	VAL	0	0.028	0.022	53.076	0.008	0.008	0.000	0.000	0.000	0.000
222	A	270	LYS	1	0.987	0.982	56.188	-5.343	-5.343	0.000	0.000	0.000	0.000
223	A	271	GLN	0	0.044	0.026	50.314	-0.121	-0.121	0.000	0.000	0.000	0.000
224	A	272	ALA	0	-0.012	-0.003	53.039	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	273	ALA	0	-0.010	-0.004	53.988	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	274	LEU	0	0.000	0.015	54.622	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	275	VAL	0	-0.018	-0.019	50.398	0.006	0.006	0.000	0.000	0.000	0.000
228	A	276	ALA	0	0.067	0.018	53.593	0.011	0.011	0.000	0.000	0.000	0.000
229	A	277	GLU	-1	-0.927	-0.947	55.457	5.466	5.466	0.000	0.000	0.000	0.000
230	A	278	HIS	0	-0.022	-0.044	51.714	-0.145	-0.145	0.000	0.000	0.000	0.000
231	A	279	ILE	0	0.015	-0.011	50.232	0.027	0.027	0.000	0.000	0.000	0.000
232	A	280	ALA	0	0.053	0.059	53.846	0.023	0.023	0.000	0.000	0.000	0.000
233	A	281	LYS	1	0.773	0.909	56.698	-5.660	-5.660	0.000	0.000	0.000	0.000
234	A	282	GLN	0	-0.086	-0.062	51.624	0.062	0.062	0.000	0.000	0.000	0.000
235	A	283	ASP	-1	-0.839	-0.895	52.348	5.748	5.748	0.000	0.000	0.000	0.000
236	A	284	ILE	0	0.033	0.013	46.179	0.052	0.052	0.000	0.000	0.000	0.000
237	A	285	VAL	0	-0.009	-0.001	46.065	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	286	ILE	0	0.005	0.013	40.520	0.093	0.093	0.000	0.000	0.000	0.000
239	A	287	THR	0	0.022	0.019	41.223	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	288	THR	0	-0.031	-0.031	37.165	0.223	0.223	0.000	0.000	0.000	0.000
241	A	289	ALA	0	0.003	0.014	36.825	0.247	0.247	0.000	0.000	0.000	0.000
242	A	290	LEU	0	0.004	0.013	31.954	-0.097	-0.097	0.000	0.000	0.000	0.000
243	A	291	ILE	0	-0.033	-0.021	34.150	0.191	0.191	0.000	0.000	0.000	0.000
244	A	292	PRO	0	0.041	0.028	29.271	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	293	GLY	0	0.019	0.001	30.992	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	294	ARG	1	0.862	0.921	31.732	-8.865	-8.865	0.000	0.000	0.000	0.000
247	A	295	PRO	0	0.042	0.022	35.408	0.076	0.076	0.000	0.000	0.000	0.000
248	A	296	ALA	0	0.003	0.012	37.973	0.034	0.034	0.000	0.000	0.000	0.000
249	A	297	PRO	0	-0.035	-0.015	39.170	-0.188	-0.188	0.000	0.000	0.000	0.000
250	A	298	ARG	1	0.908	0.962	42.503	-7.152	-7.152	0.000	0.000	0.000	0.000
251	A	299	LEU	0	-0.078	-0.041	42.714	-0.073	-0.073	0.000	0.000	0.000	0.000
252	A	300	VAL	0	0.017	-0.006	46.538	-0.136	-0.136	0.000	0.000	0.000	0.000
253	A	301	THR	0	0.048	0.024	48.551	0.098	0.098	0.000	0.000	0.000	0.000
254	A	302	ARG	1	0.895	0.912	49.825	-6.263	-6.263	0.000	0.000	0.000	0.000
255	A	303	GLU	-1	-0.918	-0.951	53.075	5.561	5.561	0.000	0.000	0.000	0.000
256	A	304	MET	0	-0.017	0.010	51.262	-0.078	-0.078	0.000	0.000	0.000	0.000
257	A	305	LEU	0	-0.022	-0.014	49.222	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	306	ASP	-1	-0.944	-0.966	53.352	5.417	5.417	0.000	0.000	0.000	0.000
259	A	307	SER	0	-0.060	-0.030	56.116	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	308	MET	0	-0.079	-0.033	51.050	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	309	LYS	1	0.901	0.948	56.389	-5.619	-5.619	0.000	0.000	0.000	0.000
262	A	310	PRO	0	0.049	0.030	56.162	0.106	0.106	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.014	-0.022	54.444	-0.065	-0.065	0.000	0.000	0.000	0.000
264	A	312	SER	0	-0.056	-0.032	52.262	0.120	0.120	0.000	0.000	0.000	0.000
265	A	313	VAL	0	0.023	0.006	46.138	0.030	0.030	0.000	0.000	0.000	0.000
266	A	314	VAL	0	-0.023	-0.016	46.178	0.030	0.030	0.000	0.000	0.000	0.000
267	A	315	VAL	0	-0.005	-0.003	39.843	0.069	0.069	0.000	0.000	0.000	0.000
268	A	316	ASP	-1	-0.712	-0.858	40.472	7.777	7.777	0.000	0.000	0.000	0.000
269	A	317	LEU	0	-0.044	-0.030	35.522	0.173	0.173	0.000	0.000	0.000	0.000
270	A	318	ALA	0	-0.018	-0.007	35.500	0.311	0.311	0.000	0.000	0.000	0.000
271	A	319	VAL	0	0.010	0.008	36.803	0.020	0.020	0.000	0.000	0.000	0.000
272	A	320	GLU	-1	-0.861	-0.926	31.425	9.813	9.813	0.000	0.000	0.000	0.000
273	A	321	ARG	1	0.781	0.874	28.624	-10.170	-10.170	0.000	0.000	0.000	0.000
274	A	322	GLY	0	0.026	0.021	35.937	-0.099	-0.099	0.000	0.000	0.000	0.000
275	A	323	GLY	0	0.029	0.026	39.095	-0.232	-0.232	0.000	0.000	0.000	0.000
276	A	324	ASN	0	-0.096	-0.078	39.873	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	325	ILE	0	0.005	0.000	42.677	-0.225	-0.225	0.000	0.000	0.000	0.000
278	A	326	GLU	-1	-0.801	-0.886	44.866	6.316	6.316	0.000	0.000	0.000	0.000
279	A	327	GLY	0	-0.031	-0.020	47.013	0.000	0.000	0.000	0.000	0.000	0.000
280	A	328	ALA	0	-0.015	0.006	42.308	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	329	GLU	-1	-0.815	-0.898	42.386	6.937	6.937	0.000	0.000	0.000	0.000
282	A	330	ALA	0	0.013	-0.006	36.932	0.072	0.072	0.000	0.000	0.000	0.000
283	A	331	GLY	0	-0.041	-0.007	37.505	-0.037	-0.037	0.000	0.000	0.000	0.000
284	A	332	LYS	1	0.815	0.885	38.030	-7.091	-7.091	0.000	0.000	0.000	0.000
285	A	333	VAL	0	-0.018	-0.002	41.724	0.057	0.057	0.000	0.000	0.000	0.000
286	A	334	THR	0	-0.043	-0.007	44.324	-0.109	-0.109	0.000	0.000	0.000	0.000
287	A	335	GLU	-1	-0.851	-0.919	47.470	5.991	5.991	0.000	0.000	0.000	0.000
288	A	336	VAL	0	-0.049	-0.037	50.828	-0.069	-0.069	0.000	0.000	0.000	0.000
289	A	337	GLY	0	0.057	0.033	53.405	0.007	0.007	0.000	0.000	0.000	0.000
290	A	338	GLY	0	0.004	0.005	55.528	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	339	VAL	0	-0.006	0.022	50.425	0.039	0.039	0.000	0.000	0.000	0.000
292	A	340	ARG	1	0.821	0.888	47.522	-6.385	-6.385	0.000	0.000	0.000	0.000
293	A	341	ILE	0	-0.010	-0.012	44.789	0.066	0.066	0.000	0.000	0.000	0.000
294	A	342	VAL	0	0.004	0.004	40.535	0.077	0.077	0.000	0.000	0.000	0.000
295	A	343	GLY	0	0.029	0.014	39.766	0.082	0.082	0.000	0.000	0.000	0.000
296	A	344	HIS	0	-0.026	-0.011	36.062	0.190	0.190	0.000	0.000	0.000	0.000
297	A	345	LEU	0	0.039	0.019	32.521	0.061	0.061	0.000	0.000	0.000	0.000
298	A	346	ASN	0	-0.118	-0.081	27.085	0.160	0.160	0.000	0.000	0.000	0.000
299	A	347	VAL	0	0.066	0.020	30.658	0.077	0.077	0.000	0.000	0.000	0.000
300	A	348	ALA	0	0.014	0.008	28.187	-0.068	-0.068	0.000	0.000	0.000	0.000
301	A	349	GLY	0	0.012	0.006	27.823	0.156	0.156	0.000	0.000	0.000	0.000
302	A	350	ARG	1	0.801	0.869	28.721	-8.512	-8.512	0.000	0.000	0.000	0.000
303	A	351	ILE	0	-0.073	-0.033	30.419	-0.259	-0.259	0.000	0.000	0.000	0.000
304	A	352	ALA	0	0.050	0.035	26.218	0.289	0.289	0.000	0.000	0.000	0.000
305	A	353	ALA	0	0.047	0.033	25.438	0.471	0.471	0.000	0.000	0.000	0.000
306	A	354	SER	0	0.009	-0.002	25.177	0.415	0.415	0.000	0.000	0.000	0.000
307	A	355	ALA	0	-0.012	-0.008	25.389	0.400	0.400	0.000	0.000	0.000	0.000
308	A	356	SER	0	0.062	0.028	21.149	0.544	0.544	0.000	0.000	0.000	0.000
309	A	357	LEU	0	-0.041	-0.002	20.659	0.778	0.778	0.000	0.000	0.000	0.000
310	A	358	LEU	0	-0.026	-0.023	21.055	0.502	0.502	0.000	0.000	0.000	0.000
311	A	359	TYR	0	-0.027	-0.028	17.465	0.392	0.392	0.000	0.000	0.000	0.000
312	A	360	ALA	0	0.042	0.015	16.619	0.806	0.806	0.000	0.000	0.000	0.000
313	A	361	LYS	1	0.805	0.891	15.963	-14.817	-14.817	0.000	0.000	0.000	0.000
314	A	362	ASN	0	-0.031	-0.010	17.034	0.248	0.248	0.000	0.000	0.000	0.000
315	A	363	LEU	0	0.050	0.024	13.553	0.762	0.762	0.000	0.000	0.000	0.000
316	A	364	VAL	0	-0.005	0.005	10.788	1.416	1.416	0.000	0.000	0.000	0.000
317	A	365	THR	0	-0.061	-0.044	12.431	1.187	1.187	0.000	0.000	0.000	0.000
318	A	366	PHE	0	0.062	0.012	12.920	0.334	0.334	0.000	0.000	0.000	0.000
319	A	367	LEU	0	0.010	0.020	6.996	0.381	0.381	0.000	0.000	0.000	0.000
320	A	368	GLU	-1	-0.806	-0.892	9.278	26.699	26.699	0.000	0.000	0.000	0.000
321	A	369	THR	0	-0.107	-0.064	10.223	0.956	0.956	0.000	0.000	0.000	0.000
322	A	370	MET	0	0.024	0.023	8.547	-0.719	-0.719	0.000	0.000	0.000	0.000
323	A	371	VAL	0	0.015	0.026	5.102	4.845	4.969	-0.001	-0.001	-0.122	0.000
324	A	372	SER	0	-0.012	-0.017	6.622	-6.572	-6.572	0.000	0.000	0.000	0.000
325	A	373	LYS	1	0.826	0.901	7.954	-27.386	-27.386	0.000	0.000	0.000	0.000
326	A	374	GLU	-1	-0.831	-0.884	10.557	26.650	26.650	0.000	0.000	0.000	0.000
327	A	375	THR	0	-0.043	-0.047	7.619	0.538	0.538	0.000	0.000	0.000	0.000
328	A	376	LYS	1	0.770	0.884	7.449	-27.287	-27.287	0.000	0.000	0.000	0.000
329	A	377	ALA	0	0.050	0.036	2.609	-1.282	0.900	0.904	-1.547	-1.539	0.021
330	A	378	LEU	0	-0.039	-0.016	1.910	-36.989	-35.276	11.723	-6.755	-6.681	0.092
331	A	379	ALA	0	-0.036	-0.023	3.676	-3.202	-2.397	0.028	-0.306	-0.527	0.005
332	A	380	LEU	0	-0.016	-0.001	6.670	-5.178	-5.178	0.000	0.000	0.000	0.000
333	A	381	ASN	0	0.027	-0.008	8.455	-2.064	-2.064	0.000	0.000	0.000	0.000
334	A	382	MET	0	-0.005	-0.001	12.150	-0.487	-0.487	0.000	0.000	0.000	0.000
335	A	383	GLU	-1	-0.861	-0.920	14.776	14.808	14.808	0.000	0.000	0.000	0.000
336	A	384	ASP	-1	-0.864	-0.914	13.467	22.246	22.246	0.000	0.000	0.000	0.000
337	A	385	GLU	-1	-0.963	-0.991	16.510	15.035	15.035	0.000	0.000	0.000	0.000
338	A	386	LEU	0	-0.008	-0.015	16.351	-0.632	-0.632	0.000	0.000	0.000	0.000
339	A	387	VAL	0	0.007	0.014	12.687	-0.348	-0.348	0.000	0.000	0.000	0.000
340	A	388	LYS	1	0.845	0.906	15.704	-16.586	-16.586	0.000	0.000	0.000	0.000
341	A	389	ALA	0	-0.042	-0.005	18.770	-0.747	-0.747	0.000	0.000	0.000	0.000
342	A	390	THR	0	-0.023	-0.032	17.230	-0.119	-0.119	0.000	0.000	0.000	0.000
343	A	391	ALA	0	-0.027	-0.008	15.709	0.093	0.093	0.000	0.000	0.000	0.000
344	A	392	LEU	0	-0.007	-0.012	17.154	-0.999	-0.999	0.000	0.000	0.000	0.000
345	A	393	THR	0	-0.035	-0.021	17.416	-0.700	-0.700	0.000	0.000	0.000	0.000
346	A	394	HIS	0	0.030	-0.032	11.427	0.909	0.909	0.000	0.000	0.000	0.000
347	A	395	GLY	0	0.008	0.027	14.328	-1.027	-1.027	0.000	0.000	0.000	0.000
348	A	396	GLY	0	-0.014	-0.002	15.743	-0.788	-0.788	0.000	0.000	0.000	0.000
349	A	397	ALA	0	-0.045	-0.015	18.518	-1.029	-1.029	0.000	0.000	0.000	0.000
350	A	398	VAL	0	0.050	0.018	19.349	0.911	0.911	0.000	0.000	0.000	0.000
351	A	399	VAL	0	-0.068	-0.018	17.879	-0.462	-0.462	0.000	0.000	0.000	0.000

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