FMO DATABASE

FMODB ID: 16NVZ

Calculation Name: 2GAU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GAU

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MAW7

Base Structure: X-ray

Registration Date: 2023-09-27

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2681794.052717
FMO2-HF: Nuclear repulsion	2593547.646063
FMO2-HF: Total energy	-88246.406654
FMO2-MP2: Total energy	-88504.896384

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-30.857	-24.184	16.194	-8.714	-14.151	-0.056

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.004

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	12	HIS	0	0.026	0.008	2.269	-6.288	-4.227	4.858	-2.951	-3.967	-0.009
4	A	13	LEU	0	-0.059	-0.024	2.539	0.418	1.777	1.460	-0.722	-2.098	0.001
5	A	14	LEU	0	-0.013	-0.001	4.990	0.896	0.896	0.000	0.000	0.000	0.000
6	A	15	ARG	1	0.865	0.906	7.790	0.455	0.455	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.809	-0.877	9.912	-0.516	-0.516	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.056	0.030	10.084	0.055	0.055	0.000	0.000	0.000	0.000
9	A	18	TRP	0	0.040	0.034	5.396	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.076	-0.052	9.651	0.138	0.138	0.000	0.000	0.000	0.000
11	A	20	LEU	0	-0.066	-0.034	12.940	0.120	0.120	0.000	0.000	0.000	0.000
12	A	21	LEU	0	-0.024	0.009	9.733	0.092	0.092	0.000	0.000	0.000	0.000
13	A	22	ASN	0	0.002	0.004	12.893	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.792	-0.902	11.486	-1.260	-1.260	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.882	-0.921	11.143	-0.817	-0.817	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.821	-0.918	11.997	-0.945	-0.945	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.750	0.858	7.843	1.109	1.109	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.911	-0.954	6.898	-1.711	-1.711	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.026	-0.003	8.270	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.051	-0.030	5.755	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.814	-0.934	1.973	-19.755	-19.713	6.776	-3.724	-3.093	-0.049
22	A	31	LYS	1	0.755	0.886	4.473	1.208	1.374	-0.001	-0.011	-0.154	0.000
23	A	32	GLU	-1	-0.798	-0.883	7.219	-0.470	-0.470	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.095	-0.029	2.355	-0.463	0.300	1.747	-0.592	-1.918	-0.002
25	A	34	GLN	0	-0.003	-0.008	3.852	-0.138	0.355	0.005	-0.136	-0.362	-0.001
26	A	35	PRO	0	-0.018	-0.017	2.532	-1.086	-0.364	1.159	-0.349	-1.531	0.004
27	A	36	PHE	0	0.033	0.013	4.360	-0.488	-0.407	0.000	-0.017	-0.064	0.000
28	A	37	PRO	0	-0.013	0.002	8.104	0.051	0.051	0.000	0.000	0.000	0.000
29	A	38	CYS	0	0.020	0.016	10.644	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.965	0.987	13.045	-0.317	-0.317	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.887	0.930	15.935	-0.264	-0.264	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.043	-0.036	18.933	0.002	0.002	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.019	0.003	16.291	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	43	THR	0	-0.002	-0.024	18.180	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	44	VAL	0	-0.011	0.002	12.955	0.024	0.024	0.000	0.000	0.000	0.000
36	A	45	PHE	0	0.023	0.020	15.586	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	46	SER	0	-0.048	-0.039	18.332	0.021	0.021	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.865	-0.948	22.172	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.028	0.018	25.141	0.008	0.008	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.800	-0.887	20.530	0.003	0.003	0.000	0.000	0.000	0.000
41	A	50	ILE	0	0.060	0.030	21.126	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	51	PRO	0	-0.009	-0.009	18.592	0.009	0.009	0.000	0.000	0.000	0.000
43	A	52	ASN	0	0.001	0.001	15.794	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	53	ASN	0	-0.025	-0.018	10.891	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.001	0.020	12.301	0.062	0.062	0.000	0.000	0.000	0.000
46	A	55	PHE	0	0.009	-0.012	10.381	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	56	TYR	0	-0.003	-0.003	7.576	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.032	-0.009	9.149	0.169	0.169	0.000	0.000	0.000	0.000
49	A	58	TYR	0	0.039	0.031	6.795	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.771	-0.881	8.786	1.013	1.013	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.021	0.017	11.159	0.028	0.028	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.793	0.883	14.336	-0.255	-0.255	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.015	0.019	14.079	0.025	0.025	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.865	0.932	17.866	-0.138	-0.138	0.000	0.000	0.000	0.000
55	A	64	ILE	0	0.004	0.008	18.458	0.006	0.006	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.046	-0.036	22.305	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.903	0.955	25.379	0.034	0.034	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.804	-0.932	28.166	0.011	0.011	0.000	0.000	0.000	0.000
59	A	68	GLY	0	-0.011	0.028	31.200	0.002	0.002	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.027	0.008	33.889	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.042	-0.023	36.335	0.001	0.001	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.016	0.015	37.827	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.779	0.880	35.759	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.045	0.034	30.020	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.009	-0.013	29.572	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	75	ILE	0	-0.006	-0.006	25.281	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.005	0.000	25.017	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.813	0.885	17.745	0.105	0.105	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.031	-0.024	20.617	0.014	0.014	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.017	0.008	15.500	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.896	0.943	17.140	0.090	0.090	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.003	-0.015	12.884	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.029	0.025	12.145	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.025	0.000	13.138	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.093	0.043	10.464	0.060	0.060	0.000	0.000	0.000	0.000
76	A	85	PHE	0	-0.036	-0.045	12.272	0.059	0.059	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.030	0.013	14.645	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	87	MET	0	-0.007	0.000	15.936	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.795	0.908	17.477	0.089	0.089	0.000	0.000	0.000	0.000
80	A	89	PRO	0	0.033	0.023	20.269	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	90	TYR	0	0.056	0.022	17.823	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.027	-0.032	17.367	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.042	-0.013	22.131	0.005	0.005	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.942	-0.952	24.237	-0.173	-0.173	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.969	-0.970	24.801	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.010	-0.006	24.177	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	96	CYS	0	-0.060	-0.042	20.489	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.057	0.033	23.106	0.013	0.013	0.000	0.000	0.000	0.000
89	A	98	SER	0	-0.072	-0.059	23.558	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	THR	0	0.078	0.051	22.013	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	100	ALA	0	-0.031	0.002	17.807	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.017	-0.006	19.006	0.020	0.020	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.025	0.028	16.519	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.020	-0.008	18.040	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	104	GLU	-1	-0.848	-0.922	16.628	0.235	0.235	0.000	0.000	0.000	0.000
96	A	105	ASN	0	0.009	0.008	14.754	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	106	SER	0	0.006	0.002	12.532	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.800	0.892	6.764	-1.198	-1.198	0.000	0.000	0.000	0.000
99	A	108	VAL	0	-0.007	-0.010	8.493	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.001	0.012	2.994	-0.583	0.403	0.190	-0.212	-0.964	0.000
101	A	110	ALA	0	-0.012	-0.012	6.117	-0.169	-0.169	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.015	0.002	6.970	-0.187	-0.187	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.085	0.058	9.093	0.108	0.108	0.000	0.000	0.000	0.000
104	A	113	VAL	0	0.010	0.007	12.256	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.839	-0.933	15.196	-0.395	-0.395	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.011	0.016	11.002	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.035	-0.020	11.263	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.800	-0.893	14.154	-0.355	-0.355	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.019	-0.011	15.242	0.023	0.023	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.008	0.010	10.762	0.015	0.015	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.080	-0.050	15.507	0.039	0.039	0.000	0.000	0.000	0.000
112	A	121	LYS	1	0.797	0.884	18.505	0.404	0.404	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.020	0.039	18.846	0.039	0.039	0.000	0.000	0.000	0.000
114	A	123	ASN	0	-0.022	-0.020	15.983	0.099	0.099	0.000	0.000	0.000	0.000
115	A	124	THR	0	0.074	0.019	18.921	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	125	SER	0	-0.040	-0.027	18.904	0.056	0.056	0.000	0.000	0.000	0.000
117	A	126	PHE	0	0.032	0.020	12.264	0.006	0.006	0.000	0.000	0.000	0.000
118	A	127	CYS	0	-0.011	0.000	17.208	0.032	0.032	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.920	0.947	19.956	0.373	0.373	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.076	-0.029	14.457	0.039	0.039	0.000	0.000	0.000	0.000
121	A	130	PHE	0	0.059	0.016	13.191	0.063	0.063	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.018	0.018	18.909	0.047	0.047	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.940	0.971	21.264	0.315	0.315	0.000	0.000	0.000	0.000
124	A	133	ALA	0	-0.022	-0.013	18.622	0.034	0.034	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.020	0.005	20.707	0.036	0.036	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.033	0.021	23.033	0.026	0.026	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.880	0.942	23.103	0.168	0.168	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.788	-0.895	21.166	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	138	LEU	0	0.030	0.034	24.491	0.018	0.018	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.073	0.041	27.722	0.013	0.013	0.000	0.000	0.000	0.000
131	A	140	TYR	0	-0.115	-0.052	23.112	0.014	0.014	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.035	0.015	27.772	0.013	0.013	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.869	-0.924	29.507	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.892	0.937	29.681	0.079	0.079	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.804	0.901	28.767	0.022	0.022	0.000	0.000	0.000	0.000
136	A	145	THR	0	0.007	-0.005	32.791	0.008	0.008	0.000	0.000	0.000	0.000
137	A	146	VAL	0	0.023	0.036	35.045	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.038	-0.055	35.294	0.005	0.005	0.000	0.000	0.000	0.000
139	A	148	LEU	0	-0.074	-0.057	32.660	0.006	0.006	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.043	-0.032	37.080	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.005	0.017	40.345	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.805	0.908	37.528	0.023	0.023	0.000	0.000	0.000	0.000
143	A	152	HIS	0	0.072	0.032	41.714	0.004	0.004	0.000	0.000	0.000	0.000
144	A	153	VAL	0	0.002	-0.013	41.040	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.820	0.864	39.972	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.057	0.035	39.686	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.844	0.916	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.005	0.008	34.372	0.001	0.001	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.027	0.014	34.814	0.003	0.003	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.799	-0.869	33.360	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	160	THR	0	-0.032	-0.030	30.424	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.005	-0.011	30.101	0.004	0.004	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.001	0.010	30.225	0.004	0.004	0.000	0.000	0.000	0.000
154	A	163	ILE	0	0.002	0.005	27.037	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.021	-0.010	25.507	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.884	0.934	25.434	0.006	0.006	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.850	-0.910	25.874	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	167	ASN	0	-0.116	-0.068	22.122	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	168	PHE	0	0.001	-0.027	19.299	0.007	0.007	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.024	0.037	22.282	0.017	0.017	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.063	-0.055	24.683	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.763	-0.864	24.490	0.169	0.169	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.005	-0.009	24.617	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	173	ASP	-1	-0.769	-0.861	27.863	0.079	0.079	0.000	0.000	0.000	0.000
165	A	174	GLY	0	-0.003	0.008	29.689	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.006	0.002	30.818	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	176	THR	0	-0.061	-0.056	29.201	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.015	0.005	27.426	0.004	0.004	0.000	0.000	0.000	0.000
169	A	178	SER	0	0.013	0.003	22.446	0.002	0.002	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.063	-0.049	22.363	0.017	0.017	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.030	-0.009	23.724	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	181	LEU	0	0.009	0.009	24.540	0.008	0.008	0.000	0.000	0.000	0.000
173	A	182	SER	0	-0.049	-0.052	27.388	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	183	ARG	1	0.906	0.946	30.428	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.792	-0.910	32.045	0.061	0.061	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.785	-0.833	25.848	0.100	0.100	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.033	0.016	29.903	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.018	0.003	31.619	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	188	THR	0	-0.024	-0.016	30.641	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.033	-0.014	27.258	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	190	SER	0	0.015	-0.005	30.706	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	191	ASN	0	0.014	0.014	34.173	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	MET	0	-0.041	0.000	36.270	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	193	THR	0	0.078	0.043	37.544	0.003	0.003	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.088	0.033	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	SER	0	0.031	0.012	38.645	0.001	0.001	0.000	0.000	0.000	0.000
187	A	196	ASN	0	-0.003	0.003	41.191	0.001	0.001	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.092	0.056	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.009	-0.015	37.917	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	ARG	1	0.922	0.968	39.805	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	200	THR	0	-0.006	-0.003	40.025	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.005	-0.002	35.327	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	SER	0	0.051	0.020	39.516	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	THR	0	-0.056	-0.021	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.024	-0.007	38.271	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	205	VAL	0	0.011	0.017	40.363	0.000	0.000	0.000	0.000	0.000	0.000
197	A	206	SER	0	-0.021	-0.014	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.800	-0.872	44.862	0.015	0.015	0.000	0.000	0.000	0.000
199	A	208	ARG	1	0.899	0.961	43.352	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	209	MET	0	-0.023	0.001	40.417	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.022	-0.012	35.415	0.001	0.001	0.000	0.000	0.000	0.000
202	A	211	ALA	0	0.032	0.022	37.091	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.032	-0.027	35.731	0.002	0.002	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.794	-0.863	34.104	0.100	0.100	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.073	0.043	33.299	0.008	0.008	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.839	0.892	26.942	-0.130	-0.130	0.000	0.000	0.000	0.000
207	A	216	ARG	1	0.850	0.918	29.054	-0.121	-0.121	0.000	0.000	0.000	0.000
208	A	217	ILE	0	-0.007	-0.008	30.675	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.851	0.928	31.373	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	219	ILE	0	0.010	-0.001	31.973	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	220	ILE	0	-0.015	-0.010	35.045	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.805	-0.874	38.218	0.014	0.014	0.000	0.000	0.000	0.000
213	A	222	CYS	0	0.012	-0.009	34.560	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	ASP	-1	-0.828	-0.905	37.127	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.814	0.873	39.805	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.016	0.022	35.208	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	226	GLN	0	0.023	0.004	35.265	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	LYS	1	0.948	0.977	38.300	0.003	0.003	0.000	0.000	0.000	0.000
219	A	228	THR	0	-0.010	0.002	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	ALA	0	-0.012	0.000	36.923	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.904	0.958	36.809	0.023	0.023	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.011	-0.019	41.019	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	232	GLY	0	-0.044	-0.012	42.656	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)