FMO DATABASE

FMODB ID: JQQZ9

Calculation Name: 3CYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CYV

Chain ID: A

ChEMBL ID:

UniProt ID: Q83PB7

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5795798.04217
FMO2-HF: Nuclear repulsion	5657680.777021
FMO2-HF: Total energy	-138117.265149
FMO2-MP2: Total energy	-138515.977167

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
-28.918	-29.563	17.108	-8.769	-7.694	0.094

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.847 / q_NPA : -0.913

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	5	LYS	1	0.867	0.943	3.268	-35.907	-33.385	0.059	-1.083	-1.498	0.001
4	A	6	ASN	0	-0.011	-0.017	5.409	-1.352	-1.352	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.754	-0.879	6.898	41.062	41.062	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.800	0.866	8.800	-21.801	-21.801	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.024	-0.001	12.403	-1.140	-1.140	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.026	0.008	7.956	-1.180	-1.180	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.792	0.894	11.240	-25.127	-25.127	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.068	0.036	13.487	-1.123	-1.123	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.007	-0.011	15.289	-1.194	-1.194	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.032	-0.007	12.400	-0.664	-0.664	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.866	0.935	16.722	-14.408	-14.408	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.001	0.012	13.155	1.082	1.082	0.000	0.000	0.000	0.000
15	A	17	PRO	0	0.005	-0.009	16.862	0.270	0.270	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.032	-0.004	14.731	1.952	1.952	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.783	-0.856	15.280	18.610	18.610	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.039	-0.020	17.260	-1.226	-1.226	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.024	0.013	17.791	0.886	0.886	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.024	0.001	15.618	-0.190	-0.190	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.011	-0.004	17.714	-0.921	-0.921	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.075	-0.044	17.878	0.676	0.676	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.022	0.016	19.937	-0.938	-0.938	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.018	0.013	22.642	0.211	0.211	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.887	0.926	24.050	-12.120	-12.120	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.090	0.056	17.731	-0.744	-0.744	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.071	0.050	21.104	-0.278	-0.278	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.011	-0.001	23.059	-0.286	-0.286	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.879	0.912	26.899	-9.199	-9.199	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.002	0.013	24.186	-0.325	-0.325	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.005	0.018	23.446	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.017	-0.021	27.896	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.749	-0.850	23.966	11.224	11.224	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.039	0.043	24.647	-0.318	-0.318	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.824	0.896	26.790	-9.521	-9.521	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.002	0.013	28.691	-0.212	-0.212	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.026	0.001	23.884	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.907	0.942	27.249	-10.091	-10.091	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.016	0.000	29.227	-0.189	-0.189	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.033	-0.019	26.740	0.098	0.098	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.019	0.019	27.658	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.009	0.015	29.605	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.792	-0.894	32.052	9.181	9.181	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.059	-0.022	28.167	0.371	0.371	0.000	0.000	0.000	0.000
45	A	47	MET	0	0.046	0.047	28.958	0.610	0.610	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.007	-0.030	28.994	0.293	0.293	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.062	-0.029	24.385	0.317	0.317	0.000	0.000	0.000	0.000
48	A	50	CYS	0	-0.088	-0.035	24.733	0.589	0.589	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.814	0.876	24.507	-10.155	-10.155	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.021	-0.006	23.849	0.234	0.234	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.030	0.017	18.714	0.256	0.256	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.836	-0.913	18.955	13.506	13.506	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.001	-0.010	19.800	0.348	0.348	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.031	0.021	20.432	0.059	0.059	0.000	0.000	0.000	0.000
55	A	57	CYS	0	-0.041	0.009	14.924	0.849	0.849	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.732	-0.821	17.355	14.373	14.373	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.048	-0.034	19.312	0.119	0.119	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.039	-0.037	15.586	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.009	-0.003	12.945	0.493	0.493	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.091	-0.054	16.598	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.017	-0.014	19.095	-0.264	-0.264	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.050	0.031	13.130	-0.322	-0.322	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.767	0.865	16.679	-15.044	-15.044	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.791	0.871	19.035	-12.073	-12.073	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.015	-0.004	20.158	-0.640	-0.640	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.030	0.032	17.015	0.709	0.709	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.041	-0.018	17.102	0.066	0.066	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.741	-0.849	14.024	20.537	20.537	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.002	-0.008	13.189	1.707	1.707	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.009	0.003	13.470	-1.605	-1.605	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.061	-0.001	14.690	0.822	0.822	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.014	0.014	16.769	-0.341	-0.341	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.004	-0.008	17.923	-0.876	-0.876	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.029	-0.003	21.162	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.788	-0.917	23.433	10.577	10.577	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.039	-0.009	26.610	0.172	0.172	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.042	-0.028	28.043	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.005	-0.003	25.170	-0.275	-0.275	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.035	0.011	26.924	-0.131	-0.131	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.005	-0.024	29.463	-0.243	-0.243	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.861	-0.919	31.213	9.458	9.458	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.025	0.017	29.989	-0.245	-0.245	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.091	-0.032	31.853	-0.205	-0.205	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.021	0.014	34.719	-0.272	-0.272	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.036	-0.018	36.758	-0.257	-0.257	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.009	0.004	38.141	-0.201	-0.201	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.042	-0.010	32.874	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.021	-0.008	36.732	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.024	-0.023	31.489	0.022	0.022	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.867	-0.919	36.568	7.615	7.615	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.031	-0.027	37.589	0.058	0.058	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.023	-0.012	38.539	0.014	0.014	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.924	-0.935	40.819	7.052	7.052	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.019	0.002	38.134	0.064	0.064	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.048	-0.020	34.528	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.827	0.907	36.936	-7.286	-7.286	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.032	0.008	34.988	0.189	0.189	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.011	-0.007	40.661	-0.168	-0.168	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.056	-0.019	42.170	-0.261	-0.261	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.002	0.005	41.969	0.179	0.179	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.002	0.004	39.366	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.021	-0.016	42.653	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	105	CYS	0	-0.099	-0.057	46.163	-0.135	-0.135	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.882	0.909	44.642	-7.064	-7.064	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.057	0.030	45.205	0.138	0.138	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.777	-0.867	43.708	7.118	7.118	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.010	0.014	40.166	0.196	0.196	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.837	-0.903	40.630	7.514	7.514	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.841	0.893	41.746	-6.984	-6.984	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.006	0.024	36.016	0.068	0.068	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.047	0.037	34.941	0.021	0.021	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.022	-0.030	30.399	0.079	0.079	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.023	0.008	29.272	0.020	0.020	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.811	-0.916	25.885	12.773	12.773	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.089	-0.051	22.665	0.082	0.082	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.837	-0.925	19.644	16.979	16.979	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.934	-0.958	23.192	10.928	10.928	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.842	-0.924	26.472	10.346	10.346	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.049	-0.024	24.756	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.051	0.032	22.170	0.566	0.566	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.017	-0.008	21.342	0.440	0.440	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.038	0.011	20.672	0.489	0.489	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.040	0.013	18.042	1.364	1.364	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.033	0.015	16.641	1.713	1.713	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.042	0.039	16.632	0.648	0.648	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.032	-0.011	13.169	0.794	0.794	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.829	0.890	12.383	-15.760	-15.760	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.017	-0.021	11.736	1.292	1.292	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.036	0.005	12.221	0.762	0.762	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.733	0.840	5.143	-42.308	-42.308	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.060	-0.027	7.397	4.160	4.160	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.855	-0.938	8.385	21.437	21.437	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.003	0.010	8.690	-0.653	-0.653	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.832	0.925	5.822	-22.841	-22.841	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.031	0.016	3.519	1.891	2.133	0.009	-0.121	-0.130	0.000
136	A	138	GLU	-1	-0.993	-1.001	4.536	24.803	24.901	-0.001	-0.023	-0.074	0.000
137	A	139	VAL	0	0.004	-0.006	7.834	-0.250	-0.250	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.037	0.000	8.726	2.059	2.059	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.020	0.009	9.768	-3.112	-3.112	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.030	-0.020	11.752	0.628	0.628	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.086	0.027	14.979	-0.854	-0.854	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.109	-0.063	17.113	-0.465	-0.465	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.062	0.027	20.915	-0.272	-0.272	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.017	0.018	24.536	0.044	0.044	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.018	-0.013	27.730	0.194	0.194	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.040	0.016	29.135	-0.272	-0.272	0.000	0.000	0.000	0.000
147	A	149	TRP	0	0.097	0.029	32.114	-0.276	-0.276	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.091	-0.048	31.427	-0.198	-0.198	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.013	0.000	28.907	-0.199	-0.199	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.053	0.007	33.201	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.022	-0.029	36.484	-0.310	-0.310	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.043	-0.008	33.714	-0.201	-0.201	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.007	0.028	35.300	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.018	0.010	38.486	-0.191	-0.191	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.814	-0.892	41.314	7.165	7.165	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.019	0.022	41.495	-0.161	-0.161	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.077	0.028	39.110	0.022	0.022	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.027	-0.011	37.818	0.110	0.110	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.022	-0.028	39.453	-0.232	-0.232	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.966	0.976	41.335	-6.610	-6.610	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.059	-0.035	43.864	-0.100	-0.100	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.008	-0.007	39.259	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.025	0.012	43.723	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.019	-0.006	45.113	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.056	0.023	39.849	-0.068	-0.068	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.865	0.943	43.183	-7.467	-7.467	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.941	0.975	45.894	-6.381	-6.381	0.000	0.000	0.000	0.000
168	A	170	MET	0	-0.028	0.001	43.833	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.003	-0.009	41.025	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.092	-0.068	45.227	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.044	-0.018	48.943	-0.173	-0.173	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.876	-0.934	47.890	6.798	6.798	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.027	0.007	44.918	0.171	0.171	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.023	-0.006	43.801	0.223	0.223	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.002	0.000	43.580	0.193	0.193	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.025	0.012	39.969	0.202	0.202	0.000	0.000	0.000	0.000
177	A	179	HIS	0	0.023	0.021	39.447	0.395	0.395	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.002	0.008	38.582	0.242	0.242	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.001	-0.001	37.267	0.192	0.192	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.044	-0.009	35.350	0.290	0.290	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.783	-0.874	33.924	9.729	9.729	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.803	0.896	33.460	-8.107	-8.107	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.007	0.012	31.996	0.373	0.373	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.021	0.009	29.812	0.447	0.447	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.813	0.897	28.484	-9.163	-9.163	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.028	-0.001	27.943	0.388	0.388	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.011	-0.012	25.043	0.467	0.467	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.012	-0.007	24.061	0.730	0.730	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.013	-0.001	23.017	0.781	0.781	0.000	0.000	0.000	0.000
190	A	192	TYR	0	0.041	0.005	22.333	0.754	0.754	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.004	-0.008	20.145	0.687	0.687	0.000	0.000	0.000	0.000
192	A	194	ASN	0	0.013	-0.013	18.406	1.913	1.913	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.029	-0.005	17.583	1.129	1.129	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.050	0.020	16.642	1.421	1.421	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.012	0.001	13.191	1.505	1.505	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.836	0.914	12.704	-15.327	-15.327	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.052	-0.017	13.236	0.960	0.960	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.035	0.015	10.262	0.724	0.724	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.035	-0.005	9.539	3.214	3.214	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.023	0.008	5.518	-3.878	-3.878	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.015	0.010	10.186	0.123	0.123	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.016	0.001	13.562	-0.497	-0.497	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.022	0.008	17.258	-0.797	-0.797	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.016	0.011	20.733	-0.353	-0.353	0.000	0.000	0.000	0.000
205	A	207	PHE	0	-0.013	-0.014	22.664	-0.452	-0.452	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.707	-0.820	27.014	9.773	9.773	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.019	0.002	30.360	-0.354	-0.354	0.000	0.000	0.000	0.000
208	A	210	TRP	0	0.048	0.013	32.294	-0.292	-0.292	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.060	0.043	34.197	-0.273	-0.273	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.027	0.008	35.570	-0.173	-0.173	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.064	-0.013	37.183	-0.246	-0.246	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.020	-0.008	38.219	-0.282	-0.282	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.003	-0.015	41.271	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.082	0.037	39.863	0.153	0.153	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.844	0.905	39.825	-6.932	-6.932	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.738	-0.826	40.759	7.480	7.480	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.032	-0.004	31.913	0.100	0.100	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.019	-0.016	36.151	0.333	0.333	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.041	-0.024	36.603	0.099	0.099	0.000	0.000	0.000	0.000
220	A	222	PHE	0	0.003	-0.013	38.013	0.022	0.022	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.026	-0.022	33.135	0.164	0.164	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.034	0.019	30.686	0.208	0.208	0.000	0.000	0.000	0.000
223	A	225	TYR	0	0.030	0.025	31.422	0.406	0.406	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.017	-0.040	31.771	0.280	0.280	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.032	-0.018	27.855	0.207	0.207	0.000	0.000	0.000	0.000
226	A	228	HIS	0	-0.009	-0.011	27.156	0.273	0.273	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.837	0.907	27.369	-10.557	-10.557	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.024	0.002	23.470	0.154	0.154	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.005	-0.002	22.322	0.667	0.667	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.865	-0.920	23.075	11.980	11.980	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.020	-0.008	24.194	-0.150	-0.150	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.020	0.010	18.778	0.268	0.268	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.016	0.002	15.374	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.859	0.903	14.406	-19.553	-19.553	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.857	-0.920	11.902	24.657	24.657	0.000	0.000	0.000	0.000
236	A	238	ASN	0	0.013	0.010	10.910	-1.876	-1.876	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.825	-0.882	5.660	55.022	55.022	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.006	0.005	6.221	7.337	7.337	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.775	0.875	1.709	-111.026	-114.533	17.041	-7.542	-5.992	0.093
240	A	242	ARG	1	0.852	0.911	7.961	-35.879	-35.879	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.052	-0.023	10.367	2.184	2.184	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.017	-0.006	12.084	-1.834	-1.834	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.008	-0.003	15.262	0.106	0.106	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.024	-0.007	18.682	-0.496	-0.496	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.021	0.008	21.073	-0.214	-0.214	0.000	0.000	0.000	0.000
246	A	248	PHE	0	0.008	-0.004	24.823	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.016	-0.013	27.243	-0.083	-0.083	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.846	0.935	31.042	-9.543	-9.543	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.006	-0.005	32.425	-0.255	-0.255	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.003	-0.006	33.776	-0.271	-0.271	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.027	0.018	33.419	0.129	0.129	0.000	0.000	0.000	0.000
252	A	254	GLN	0	-0.013	-0.023	34.464	0.160	0.160	0.000	0.000	0.000	0.000
253	A	255	TRP	0	0.004	-0.001	34.664	-0.268	-0.268	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.004	0.003	29.491	0.158	0.158	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.769	-0.886	31.410	9.573	9.573	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.006	0.003	32.413	0.194	0.194	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.033	-0.011	28.532	0.162	0.162	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.016	0.033	27.754	0.483	0.483	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.835	-0.895	28.156	10.462	10.462	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.083	-0.062	26.886	-0.049	-0.049	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.012	0.010	25.192	0.233	0.233	0.000	0.000	0.000	0.000
262	A	264	CYS	0	-0.065	-0.019	21.908	0.446	0.446	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.818	-0.899	17.861	17.749	17.749	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.016	-0.009	19.861	-0.338	-0.338	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.001	-0.004	21.783	-0.270	-0.270	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.023	-0.010	24.642	0.215	0.215	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.027	-0.026	25.656	-0.533	-0.533	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.815	-0.894	28.662	9.891	9.891	0.000	0.000	0.000	0.000
269	A	271	TRP	0	0.048	0.030	31.508	0.075	0.075	0.000	0.000	0.000	0.000
270	A	272	THR	0	-0.096	-0.050	34.336	-0.367	-0.367	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.062	-0.035	32.919	-0.228	-0.228	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.809	-0.893	33.698	9.378	9.378	0.000	0.000	0.000	0.000
273	A	275	ILE	0	0.025	0.007	28.935	0.139	0.139	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.006	0.026	31.018	0.264	0.264	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.843	-0.911	33.267	8.887	8.887	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.049	0.024	30.456	0.040	0.040	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.819	0.894	27.512	-11.222	-11.222	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.828	0.908	30.181	-8.577	-8.577	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.676	0.822	32.756	-9.423	-9.423	0.000	0.000	0.000	0.000
280	A	282	VAL	0	0.012	0.003	27.898	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.051	0.032	26.875	0.429	0.429	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.105	-0.054	26.080	0.854	0.854	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.741	0.851	26.332	-10.717	-10.717	0.000	0.000	0.000	0.000
284	A	286	VAL	0	-0.005	0.005	23.532	0.434	0.434	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.010	0.011	20.456	-0.303	-0.303	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.020	-0.019	22.386	-0.310	-0.310	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.075	0.024	19.791	1.405	1.405	0.000	0.000	0.000	0.000
288	A	290	GLY	0	-0.016	-0.016	23.142	-0.368	-0.368	0.000	0.000	0.000	0.000
289	A	291	ASN	0	-0.060	-0.042	25.588	-0.421	-0.421	0.000	0.000	0.000	0.000
290	A	292	MET	0	0.031	0.031	29.067	-0.311	-0.311	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.749	-0.863	30.920	9.158	9.158	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.020	-0.023	30.890	0.022	0.022	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.045	-0.038	32.555	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.019	-0.002	33.783	-0.271	-0.271	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.004	-0.007	29.238	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.013	-0.013	33.455	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.030	0.006	36.711	-0.257	-0.257	0.000	0.000	0.000	0.000
298	A	300	PRO	0	0.030	-0.006	36.605	0.169	0.169	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.058	0.025	33.581	0.051	0.051	0.000	0.000	0.000	0.000
300	A	302	ALA	0	0.001	-0.001	33.882	0.210	0.210	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.836	0.895	35.583	-8.481	-8.481	0.000	0.000	0.000	0.000
302	A	304	ILE	0	-0.009	0.007	30.783	0.124	0.124	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.791	-0.879	30.078	10.698	10.698	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.898	-0.950	31.990	8.457	8.457	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.812	-0.872	32.941	8.978	8.978	0.000	0.000	0.000	0.000
306	A	308	VAL	0	-0.024	-0.011	27.469	0.181	0.181	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.006	-0.012	29.702	0.243	0.243	0.000	0.000	0.000	0.000
308	A	310	THR	0	-0.046	-0.033	31.494	-0.036	-0.036	0.000	0.000	0.000	0.000
309	A	311	ILE	0	-0.023	-0.014	28.418	0.004	0.004	0.000	0.000	0.000	0.000
310	A	312	LEU	0	-0.057	-0.013	24.913	0.425	0.425	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.008	0.012	28.576	0.139	0.139	0.000	0.000	0.000	0.000
312	A	314	GLY	0	0.029	0.009	31.297	0.077	0.077	0.000	0.000	0.000	0.000
313	A	315	PHE	0	-0.018	-0.013	24.609	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	316	GLY	0	0.006	0.005	28.627	-0.085	-0.085	0.000	0.000	0.000	0.000
315	A	317	HIS	0	0.031	-0.010	26.892	0.727	0.727	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.001	0.010	25.098	-0.270	-0.270	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.791	-0.879	19.766	15.435	15.435	0.000	0.000	0.000	0.000
318	A	320	GLY	0	-0.001	0.022	19.997	0.725	0.725	0.000	0.000	0.000	0.000
319	A	321	HIS	0	-0.011	-0.006	20.840	-0.185	-0.185	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.029	0.013	18.051	0.841	0.841	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.036	0.018	20.594	-0.669	-0.669	0.000	0.000	0.000	0.000
322	A	324	ASN	0	0.055	0.026	21.649	0.055	0.055	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.008	0.002	24.307	-0.465	-0.465	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.081	0.038	26.969	0.295	0.295	0.000	0.000	0.000	0.000
325	A	327	HIS	0	-0.050	-0.051	29.557	-0.066	-0.066	0.000	0.000	0.000	0.000
326	A	328	GLY	0	-0.022	-0.019	27.696	0.247	0.247	0.000	0.000	0.000	0.000
327	A	329	ILE	0	0.034	0.016	25.657	-0.436	-0.436	0.000	0.000	0.000	0.000
328	A	330	HIS	0	0.017	0.017	29.609	0.110	0.110	0.000	0.000	0.000	0.000
329	A	331	GLN	0	-0.056	-0.034	32.424	0.260	0.260	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.822	-0.917	33.454	8.410	8.410	0.000	0.000	0.000	0.000
331	A	333	VAL	0	-0.037	-0.005	30.943	-0.162	-0.162	0.000	0.000	0.000	0.000
332	A	334	PRO	0	0.033	0.016	31.942	0.206	0.206	0.000	0.000	0.000	0.000
333	A	335	PRO	0	-0.008	-0.008	27.720	0.260	0.260	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.845	-0.935	27.958	10.069	10.069	0.000	0.000	0.000	0.000
335	A	337	HIS	0	-0.049	-0.025	29.588	0.021	0.021	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.014	0.014	26.459	0.138	0.138	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.014	0.003	25.082	0.478	0.478	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.045	-0.021	25.779	0.278	0.278	0.000	0.000	0.000	0.000
339	A	341	PHE	0	-0.008	-0.011	25.389	0.174	0.174	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.028	-0.001	20.956	0.233	0.233	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.859	-0.921	21.601	14.668	14.668	0.000	0.000	0.000	0.000
342	A	344	ALA	0	0.000	0.006	24.014	0.052	0.052	0.000	0.000	0.000	0.000
343	A	345	VAL	0	0.007	0.001	22.587	-0.037	-0.037	0.000	0.000	0.000	0.000
344	A	346	HIS	1	0.768	0.866	17.956	-15.814	-15.814	0.000	0.000	0.000	0.000
345	A	347	ARG	1	0.805	0.875	22.091	-11.136	-11.136	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.004	0.004	25.158	-0.252	-0.252	0.000	0.000	0.000	0.000
347	A	349	SER	0	-0.024	-0.010	22.861	-0.035	-0.035	0.000	0.000	0.000	0.000
348	A	350	GLU	-1	-0.737	-0.833	22.273	12.359	12.359	0.000	0.000	0.000	0.000
349	A	351	GLN	0	-0.052	-0.028	23.321	-0.197	-0.197	0.000	0.000	0.000	0.000
350	A	352	TYR	0	-0.060	-0.024	25.449	-0.364	-0.364	0.000	0.000	0.000	0.000
351	A	353	HIS	1	0.805	0.890	21.154	-14.572	-14.572	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.793	0.872	22.808	-11.664	-11.664	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)