FMO DATABASE

FMODB ID: N91VQ

Calculation Name: 2GAS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GAS

Chain ID: A

ChEMBL ID:

UniProt ID: P52575

Base Structure: X-ray

Registration Date: 2023-06-21

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4529539.960035
FMO2-HF: Nuclear repulsion	4411404.605823
FMO2-HF: Total energy	-118135.354212
FMO2-MP2: Total energy	-118487.848033

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:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-14.975	-7.936	3.281	-4.076	-6.243	-0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.009

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	ASN	0	-0.087	-0.040	3.610	-3.921	-2.022	0.001	-0.793	-1.107	0.002
4	A	6	LYS	1	0.867	0.937	5.094	-1.728	-1.638	-0.001	-0.005	-0.083	0.000
5	A	7	ILE	0	0.037	0.018	5.617	0.464	0.464	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.037	-0.014	9.024	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.013	-0.003	11.580	0.102	0.102	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.028	0.000	14.871	0.001	0.001	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.051	0.020	18.525	0.005	0.005	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.004	0.009	17.172	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.040	0.037	18.639	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.007	0.012	21.305	0.021	0.021	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.007	-0.006	21.219	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.048	0.029	18.386	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.032	0.001	17.493	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.880	0.943	16.282	0.284	0.284	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.048	0.024	15.482	-0.135	-0.135	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.012	0.003	12.031	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.013	-0.001	11.394	-0.183	-0.183	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.000	-0.016	11.296	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.005	0.004	9.855	-0.210	-0.210	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.004	-0.027	7.088	-0.335	-0.335	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.011	0.005	6.331	-0.868	-0.868	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.901	0.958	7.305	0.752	0.752	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.023	-0.013	3.427	0.040	0.262	0.007	-0.053	-0.176	0.000
26	A	28	GLY	0	-0.006	0.000	2.602	-4.027	-2.898	2.015	-1.185	-1.959	-0.014
27	A	29	ASN	0	-0.030	-0.012	2.590	-5.783	-3.334	1.162	-1.498	-2.113	-0.015
28	A	30	PRO	0	0.010	0.018	3.752	1.389	1.596	0.004	-0.012	-0.199	0.000
29	A	31	THR	0	0.017	0.023	6.655	0.471	0.471	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.010	-0.012	9.270	0.147	0.147	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.020	0.005	12.855	0.022	0.022	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.025	0.006	16.170	0.025	0.025	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.023	-0.019	19.369	0.013	0.013	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.900	0.935	22.225	0.163	0.163	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.848	0.923	21.738	0.291	0.291	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.016	0.001	27.144	0.013	0.013	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.024	0.010	30.189	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.038	-0.038	30.127	0.005	0.005	0.000	0.000	0.000	0.000
39	A	50	ALA	0	0.019	0.010	32.480	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	51	ALA	0	-0.042	-0.009	28.993	0.002	0.002	0.000	0.000	0.000	0.000
41	A	52	ASN	0	0.011	0.001	30.313	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.018	0.014	29.584	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.780	-0.879	29.171	-0.214	-0.214	0.000	0.000	0.000	0.000
44	A	55	THR	0	-0.024	-0.028	25.553	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.821	0.911	24.979	0.201	0.201	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.931	-0.968	24.539	-0.281	-0.281	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.887	-0.947	24.290	-0.345	-0.345	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.056	-0.027	20.786	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.032	-0.007	19.722	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.800	-0.903	19.739	-0.447	-0.447	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.036	-0.001	17.928	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	63	TYR	0	0.013	-0.034	15.714	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.044	-0.027	15.349	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	65	SER	0	-0.101	-0.058	16.817	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.039	-0.019	12.759	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	67	GLY	0	-0.007	0.004	11.928	-0.223	-0.223	0.000	0.000	0.000	0.000
57	A	68	VAL	0	-0.038	-0.016	11.970	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	69	ILE	0	-0.018	-0.007	11.233	0.169	0.169	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.011	0.004	14.599	0.049	0.049	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.028	-0.006	15.469	0.065	0.065	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.873	-0.928	18.848	-0.222	-0.222	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.071	0.011	22.572	0.024	0.024	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.857	-0.921	24.467	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.010	0.005	22.424	0.009	0.009	0.000	0.000	0.000	0.000
65	A	76	ASN	0	-0.044	-0.024	25.452	0.028	0.028	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.862	-0.892	27.371	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	78	HIS	0	0.002	-0.023	26.333	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.908	-0.946	25.809	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.063	-0.054	24.456	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.023	0.002	21.747	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	82	VAL	0	0.014	0.010	20.878	0.003	0.003	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.899	0.948	20.969	0.162	0.162	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.031	-0.023	18.456	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.032	0.001	16.513	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.842	0.934	15.956	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	87	GLN	0	-0.025	0.010	15.639	0.040	0.040	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.043	-0.005	11.466	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.804	-0.886	8.739	0.928	0.928	0.000	0.000	0.000	0.000
79	A	90	ILE	0	0.012	0.008	7.388	0.093	0.093	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.014	-0.002	10.937	-0.187	-0.187	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.014	0.008	10.739	0.055	0.055	0.000	0.000	0.000	0.000
82	A	93	CYS	0	-0.015	-0.006	14.991	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.005	0.015	17.200	0.014	0.014	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.014	0.022	18.870	0.012	0.012	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.006	-0.019	22.286	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.917	0.966	24.898	0.159	0.159	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.065	-0.035	21.910	0.003	0.003	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.017	0.020	26.104	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.027	0.028	26.315	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.743	-0.895	27.309	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.848	-0.919	27.056	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.013	-0.014	22.811	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.028	0.017	24.729	0.016	0.016	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.788	0.877	26.879	0.051	0.051	0.000	0.000	0.000	0.000
95	A	106	ILE	0	-0.008	0.001	20.370	0.001	0.001	0.000	0.000	0.000	0.000
96	A	107	ILE	0	0.041	0.023	21.527	0.016	0.016	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.902	0.954	23.621	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	109	ALA	0	0.011	-0.002	22.827	0.015	0.015	0.000	0.000	0.000	0.000
99	A	110	ILE	0	-0.011	-0.013	17.526	0.010	0.010	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.798	0.882	20.483	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.816	-0.883	23.015	0.075	0.075	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.048	-0.027	19.159	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.028	0.018	20.349	0.011	0.011	0.000	0.000	0.000	0.000
104	A	115	ASN	0	-0.061	-0.045	14.445	0.018	0.018	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.036	-0.014	14.135	0.081	0.081	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.900	0.936	8.890	-1.546	-1.546	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.811	0.913	10.250	-0.858	-0.858	0.000	0.000	0.000	0.000
108	A	119	PHE	0	0.001	-0.008	13.129	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	120	PHE	0	0.030	0.024	11.195	0.014	0.014	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.050	0.026	16.182	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	122	SER	0	0.009	0.005	19.318	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.808	-0.882	20.082	0.046	0.046	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.048	-0.048	16.159	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.066	0.025	21.493	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	126	LEU	0	-0.003	0.015	24.172	0.007	0.007	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.735	-0.868	25.318	0.089	0.089	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.020	-0.011	26.044	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.785	-0.842	26.996	0.104	0.104	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.666	0.796	25.839	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	131	HIS	0	0.005	-0.003	30.999	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.887	-0.934	33.555	0.031	0.031	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.007	0.005	35.023	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	134	VAL	0	0.027	0.013	37.097	0.005	0.005	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.804	-0.889	38.762	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	136	PRO	0	-0.054	-0.032	39.392	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.006	-0.014	33.584	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.758	0.876	34.494	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	139	GLN	0	-0.012	-0.025	34.672	0.008	0.008	0.000	0.000	0.000	0.000
129	A	140	VAL	0	-0.005	-0.005	30.407	0.003	0.003	0.000	0.000	0.000	0.000
130	A	141	PHE	0	-0.010	-0.012	30.195	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	142	GLU	-1	-0.729	-0.864	30.387	0.041	0.041	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.946	-0.956	30.481	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.870	0.923	24.655	0.054	0.054	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.044	0.027	27.036	0.014	0.014	0.000	0.000	0.000	0.000
135	A	146	SER	0	-0.050	-0.044	28.805	0.016	0.016	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.038	-0.023	24.555	0.011	0.011	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.680	0.803	23.858	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.756	0.832	25.460	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	150	VAL	0	-0.020	-0.004	26.593	0.011	0.011	0.000	0.000	0.000	0.000
140	A	151	ILE	0	-0.010	-0.007	20.993	0.011	0.011	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.776	-0.845	23.647	0.192	0.192	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.046	-0.017	25.133	0.015	0.015	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.878	-0.930	24.931	0.146	0.146	0.000	0.000	0.000	0.000
144	A	155	GLY	0	-0.012	0.009	23.784	0.013	0.013	0.000	0.000	0.000	0.000
145	A	156	VAL	0	-0.047	-0.020	18.696	0.035	0.035	0.000	0.000	0.000	0.000
146	A	157	PRO	0	-0.001	0.018	15.671	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	158	TYR	0	-0.060	-0.057	16.476	0.004	0.004	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.009	-0.015	14.070	0.092	0.092	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.039	-0.043	16.301	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	161	LEU	0	0.016	0.007	15.059	0.014	0.014	0.000	0.000	0.000	0.000
151	A	162	CYS	0	-0.002	0.016	18.139	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	163	CYS	0	-0.016	-0.018	19.473	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	HIS	0	-0.038	-0.014	21.385	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	165	ALA	0	0.015	0.017	25.228	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	166	PHE	0	0.013	-0.008	20.056	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	167	THR	0	-0.005	-0.026	24.427	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	GLY	0	-0.052	-0.035	25.659	0.011	0.011	0.000	0.000	0.000	0.000
158	A	169	TYR	0	-0.065	-0.035	25.212	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	170	PHE	0	0.027	0.019	28.488	0.013	0.013	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.012	0.011	27.808	0.004	0.004	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.826	0.889	29.824	0.162	0.162	0.000	0.000	0.000	0.000
162	A	173	ASN	0	0.005	0.004	31.509	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.004	-0.016	34.090	0.008	0.008	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.029	0.030	34.305	0.009	0.009	0.000	0.000	0.000	0.000
165	A	176	GLN	0	-0.061	-0.022	35.642	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.024	0.000	38.219	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.882	-0.939	40.467	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.025	0.028	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.034	-0.044	35.386	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.840	-0.874	34.284	-0.152	-0.152	0.000	0.000	0.000	0.000
171	A	182	PRO	0	0.026	0.023	34.394	0.008	0.008	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.023	0.034	37.035	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.902	0.925	38.519	0.104	0.104	0.000	0.000	0.000	0.000
174	A	185	ASP	-1	-0.866	-0.926	42.791	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.834	0.903	45.471	0.055	0.055	0.000	0.000	0.000	0.000
176	A	187	VAL	0	-0.026	-0.003	40.395	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.004	-0.003	42.745	0.005	0.005	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.033	0.002	40.804	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	190	LEU	0	0.020	0.013	39.101	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.047	0.015	41.070	0.001	0.001	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.824	-0.917	42.200	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.040	0.018	40.022	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	194	ASN	0	-0.093	-0.067	38.922	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	195	VAL	0	0.043	0.044	35.349	0.004	0.004	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.747	0.855	31.878	0.018	0.018	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.071	0.033	30.757	0.005	0.005	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.028	-0.020	25.224	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	TYR	0	-0.006	0.017	25.776	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.019	0.005	19.243	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	201	THR	0	0.020	-0.011	19.775	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.775	-0.895	19.452	-0.248	-0.248	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.024	0.015	16.489	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.789	-0.851	15.031	-0.387	-0.387	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.022	0.012	15.060	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.005	0.027	13.836	0.020	0.020	0.000	0.000	0.000	0.000
196	A	207	THR	0	-0.019	-0.021	10.603	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	208	PHE	0	0.020	-0.007	10.443	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.025	-0.028	12.034	0.125	0.125	0.000	0.000	0.000	0.000
199	A	210	ILE	0	0.001	0.003	6.005	0.150	0.150	0.000	0.000	0.000	0.000
200	A	211	ARG	1	0.767	0.868	7.286	0.062	0.062	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.057	0.030	8.827	0.320	0.320	0.000	0.000	0.000	0.000
202	A	213	ALA	0	-0.024	-0.019	7.658	0.209	0.209	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.027	-0.027	3.171	0.600	1.643	0.093	-0.530	-0.606	-0.005
204	A	215	ASP	-1	-0.764	-0.828	5.993	1.757	1.757	0.000	0.000	0.000	0.000
205	A	216	PRO	0	-0.016	-0.016	8.243	-0.164	-0.164	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.058	-0.052	10.903	-0.236	-0.236	0.000	0.000	0.000	0.000
207	A	218	THR	0	-0.014	-0.004	12.118	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.017	0.008	14.409	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	220	ASN	0	-0.010	-0.012	15.646	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	221	LYS	1	0.827	0.948	17.528	-0.419	-0.419	0.000	0.000	0.000	0.000
211	A	222	ALA	0	0.024	0.021	18.502	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	223	VAL	0	-0.036	-0.031	15.207	0.031	0.031	0.000	0.000	0.000	0.000
213	A	224	HIS	0	0.001	0.019	18.479	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	225	ILE	0	0.019	0.005	17.151	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.751	0.859	20.696	-0.079	-0.079	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.008	-0.003	18.638	0.007	0.007	0.000	0.000	0.000	0.000
217	A	228	PRO	0	0.057	0.020	22.600	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.810	0.912	22.107	0.155	0.155	0.000	0.000	0.000	0.000
219	A	230	ASN	0	-0.034	-0.028	23.386	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	231	TYR	0	-0.022	-0.010	26.648	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	LEU	0	-0.006	-0.009	28.367	0.005	0.005	0.000	0.000	0.000	0.000
222	A	233	THR	0	0.037	0.019	31.616	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	234	GLN	0	0.036	0.026	34.960	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	235	ASN	0	-0.008	-0.031	36.722	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.812	-0.868	34.268	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	237	VAL	0	0.003	-0.002	32.002	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	238	ILE	0	-0.008	0.001	34.666	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.025	0.016	38.142	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	240	LEU	0	-0.082	-0.042	31.110	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	241	TRP	0	0.004	-0.019	34.931	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.755	-0.867	36.805	-0.057	-0.057	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.795	0.887	33.640	0.089	0.089	0.000	0.000	0.000	0.000
233	A	244	LYS	1	0.741	0.870	31.995	0.122	0.122	0.000	0.000	0.000	0.000
234	A	245	ILE	0	-0.038	-0.009	37.786	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	246	GLY	0	-0.026	0.001	40.753	0.002	0.002	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.792	0.886	43.464	0.070	0.070	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.005	-0.003	44.003	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.045	-0.007	40.954	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.842	-0.918	45.429	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	251	LYS	1	0.808	0.881	43.209	0.046	0.046	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.026	0.001	46.267	0.003	0.003	0.000	0.000	0.000	0.000
242	A	253	TYR	0	-0.036	-0.029	43.419	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	254	VAL	0	-0.018	0.003	45.568	0.002	0.002	0.000	0.000	0.000	0.000
244	A	255	SER	0	0.009	-0.012	45.685	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.694	-0.846	43.089	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.882	-0.950	45.725	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.014	0.010	48.772	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	VAL	0	0.033	0.020	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.016	-0.012	43.356	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	261	LYS	1	0.775	0.873	46.062	0.021	0.021	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.862	-0.920	46.123	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	263	ILE	0	-0.017	-0.006	41.618	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	264	GLN	0	-0.063	-0.032	44.953	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	265	GLU	-1	-0.849	-0.897	47.868	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	266	SER	0	-0.041	-0.029	44.925	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.026	-0.014	46.227	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	PHE	0	0.039	0.033	37.296	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	269	PRO	0	-0.037	-0.024	38.183	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	270	HIS	1	0.832	0.894	39.570	0.059	0.059	0.000	0.000	0.000	0.000
260	A	271	ASN	0	0.102	0.044	41.213	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	272	TYR	0	0.022	0.014	32.873	0.000	0.000	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.033	-0.008	35.292	0.001	0.001	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.033	0.016	37.235	0.000	0.000	0.000	0.000	0.000	0.000
264	A	275	ALA	0	0.001	0.006	38.432	0.003	0.003	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.019	-0.004	30.987	0.004	0.004	0.000	0.000	0.000	0.000
266	A	277	TYR	0	0.004	-0.015	33.172	0.002	0.002	0.000	0.000	0.000	0.000
267	A	278	HIS	0	-0.018	-0.021	36.205	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.034	-0.052	33.111	0.007	0.007	0.000	0.000	0.000	0.000
269	A	280	GLN	0	0.016	0.009	30.750	0.002	0.002	0.000	0.000	0.000	0.000
270	A	281	GLN	0	-0.107	-0.062	33.585	0.002	0.002	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.058	-0.024	36.645	0.002	0.002	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.806	0.889	36.390	0.001	0.001	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.038	0.033	34.087	0.005	0.005	0.000	0.000	0.000	0.000
274	A	285	ASP	-1	-0.805	-0.886	30.732	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.034	0.012	28.287	0.008	0.008	0.000	0.000	0.000	0.000
276	A	287	VAL	0	-0.076	-0.028	29.009	0.006	0.006	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.018	-0.017	24.722	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.894	-0.934	29.156	0.083	0.083	0.000	0.000	0.000	0.000
279	A	290	ILE	0	-0.035	-0.032	23.927	0.001	0.001	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.776	-0.882	26.239	0.200	0.200	0.000	0.000	0.000	0.000
281	A	292	PRO	0	0.020	0.004	23.022	0.013	0.013	0.000	0.000	0.000	0.000
282	A	293	ALA	0	-0.016	-0.003	22.274	0.040	0.040	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.835	0.891	22.976	-0.145	-0.145	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.728	-0.805	21.719	0.145	0.145	0.000	0.000	0.000	0.000
285	A	296	ILE	0	0.025	0.004	16.043	0.030	0.030	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.766	-0.863	19.517	0.036	0.036	0.000	0.000	0.000	0.000
287	A	298	ALA	0	0.005	-0.007	16.133	0.019	0.019	0.000	0.000	0.000	0.000
288	A	299	SER	0	-0.061	-0.064	16.590	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.883	-0.914	19.013	0.070	0.070	0.000	0.000	0.000	0.000
290	A	301	ALA	0	-0.047	-0.016	14.829	0.029	0.029	0.000	0.000	0.000	0.000
291	A	302	TYR	0	-0.110	-0.090	11.790	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	PRO	0	0.051	0.028	14.191	-0.084	-0.084	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.844	-0.889	11.248	-0.112	-0.112	0.000	0.000	0.000	0.000
294	A	305	VAL	0	-0.017	-0.010	11.867	-0.099	-0.099	0.000	0.000	0.000	0.000
295	A	306	THR	0	-0.036	-0.019	14.300	0.053	0.053	0.000	0.000	0.000	0.000
296	A	307	TYR	0	0.014	0.017	17.332	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	308	THR	0	-0.026	-0.023	18.584	0.022	0.022	0.000	0.000	0.000	0.000
298	A	309	THR	0	-0.063	-0.067	21.532	0.024	0.024	0.000	0.000	0.000	0.000
299	A	310	ALA	0	0.055	0.010	24.908	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	311	ASP	-1	-0.784	-0.877	27.597	-0.116	-0.116	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.803	-0.890	24.376	-0.200	-0.200	0.000	0.000	0.000	0.000
302	A	313	TYR	0	0.049	0.016	24.725	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	LEU	0	0.034	0.006	27.046	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	315	ASN	0	0.026	0.014	29.146	0.017	0.017	0.000	0.000	0.000	0.000
305	A	316	GLN	0	-0.096	-0.036	26.907	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	317	PHE	0	0.034	0.027	29.975	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	VAL	0	-0.050	0.001	34.235	0.018	0.018	0.000	0.000	0.000	0.000

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