FMO DATABASE

FMODB ID: VRG11

Calculation Name: 1THT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1THT

Chain ID: A

ChEMBL ID:

UniProt ID: P05521

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4375952.083294
FMO2-HF: Nuclear repulsion	4259672.857605
FMO2-HF: Total energy	-116279.22569
FMO2-MP2: Total energy	-116619.124204

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-34.668	-21.812	12.446	-9.202	-16.102	-0.049

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.012

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	6	LYS	1	0.942	0.955	2.469	0.580	3.915	1.466	-2.053	-2.748	-0.013
4	A	7	THR	0	-0.020	0.006	2.806	1.214	2.804	0.389	-0.497	-1.481	0.002
5	A	8	ILE	0	-0.017	-0.016	2.292	-11.511	-10.303	1.740	-1.220	-1.728	-0.018
6	A	9	ALA	0	0.072	0.033	4.605	1.931	2.036	-0.001	-0.005	-0.100	0.000
7	A	10	HIS	1	0.784	0.880	5.968	3.200	3.200	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.081	0.049	9.716	0.202	0.202	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.004	0.010	12.421	0.000	0.000	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.855	0.904	15.766	0.618	0.618	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.054	0.021	18.751	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.024	-0.040	21.925	0.043	0.043	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.023	-0.001	24.878	0.037	0.037	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.011	0.003	23.521	0.035	0.035	0.000	0.000	0.000	0.000
15	A	18	GLN	0	0.014	0.014	21.645	0.011	0.011	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.820	-0.897	15.500	-0.624	-0.624	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.025	-0.012	15.451	0.090	0.090	0.000	0.000	0.000	0.000
18	A	21	HIS	0	-0.026	-0.017	10.523	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.016	-0.010	10.653	0.170	0.170	0.000	0.000	0.000	0.000
20	A	23	TRP	0	0.027	0.002	6.223	-0.530	-0.530	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.822	-0.894	7.325	-2.915	-2.915	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.055	-0.029	6.872	-1.428	-1.428	0.000	0.000	0.000	0.000
23	A	26	PRO	0	0.015	0.015	7.433	0.656	0.656	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.026	0.011	10.462	0.064	0.064	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.847	0.921	9.150	1.548	1.548	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.930	-0.967	11.339	-1.012	-1.012	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.053	-0.025	14.553	0.031	0.031	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.008	0.037	16.608	0.111	0.111	0.000	0.000	0.000	0.000
29	A	32	PRO	0	-0.049	-0.051	19.412	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.005	0.006	20.665	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.881	0.955	19.494	0.684	0.684	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.005	0.000	20.931	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.008	0.006	21.888	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.013	0.018	16.071	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.036	-0.020	16.746	0.100	0.100	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.030	0.017	16.102	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.024	-0.015	14.865	0.107	0.107	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.030	0.010	16.363	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.043	-0.035	14.265	0.070	0.070	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.061	0.038	16.233	0.078	0.078	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.001	-0.003	18.131	0.072	0.072	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.023	0.025	17.059	0.036	0.036	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.893	0.935	16.976	-0.202	-0.202	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.817	0.873	17.403	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	48	MET	0	-0.009	0.016	18.240	0.011	0.011	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.882	-0.952	12.197	1.027	1.027	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.063	-0.036	12.341	0.073	0.073	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.042	0.006	13.494	-0.200	-0.200	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.018	0.016	9.792	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.034	0.007	11.401	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.020	0.017	13.430	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.017	0.007	11.114	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.903	-0.957	9.230	-1.147	-1.147	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.020	-0.041	12.294	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.004	0.028	15.105	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.009	0.001	11.427	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.055	-0.027	13.389	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.018	-0.034	14.927	0.119	0.119	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.018	0.010	16.236	0.055	0.055	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.016	-0.018	16.354	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	64	HIS	0	-0.033	-0.019	11.072	0.091	0.091	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.015	-0.014	12.112	0.184	0.184	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.040	0.021	11.368	-0.495	-0.495	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.812	0.907	8.298	1.065	1.065	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.023	0.013	12.229	-0.182	-0.182	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.821	-0.908	14.034	-0.394	-0.394	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.039	-0.041	15.885	0.022	0.022	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.005	0.007	18.228	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	HIS	1	0.901	0.962	15.788	0.433	0.433	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.017	-0.021	20.754	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.026	0.006	17.540	0.023	0.023	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.884	-0.931	24.791	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	84	PHE	0	-0.087	-0.071	23.531	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.051	0.036	26.158	0.012	0.012	0.000	0.000	0.000	0.000
75	A	86	MET	0	0.041	0.020	27.187	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.030	-0.022	27.811	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.019	-0.001	23.413	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.019	0.018	23.082	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	90	LYS	1	1.006	1.004	23.460	0.243	0.243	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.014	-0.018	25.118	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.024	-0.001	19.603	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.026	0.022	20.542	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	94	CYS	0	-0.005	-0.001	21.890	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.011	-0.013	19.598	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.033	-0.034	16.063	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	97	TYR	0	0.011	-0.008	18.744	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	98	HIS	0	0.046	0.016	21.299	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	99	TRP	0	-0.022	-0.009	12.306	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.027	-0.025	15.439	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	101	GLN	0	0.023	0.022	18.866	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	102	THR	0	-0.068	-0.024	21.478	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.858	0.950	13.547	1.792	1.792	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.008	-0.011	19.228	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.100	-0.059	18.503	0.006	0.006	0.000	0.000	0.000	0.000
95	A	106	GLN	0	0.070	0.027	20.850	0.068	0.068	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.019	0.023	22.987	0.027	0.027	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.016	0.004	19.939	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	109	GLY	0	0.049	0.051	21.281	0.077	0.077	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.035	-0.027	20.743	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.020	0.018	19.249	0.054	0.054	0.000	0.000	0.000	0.000
101	A	112	ALA	0	-0.009	-0.021	21.062	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.023	0.006	22.781	0.029	0.029	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.050	0.038	24.409	0.001	0.001	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.066	0.018	26.010	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.020	-0.009	22.697	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.014	0.012	24.687	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	118	ARG	1	0.864	0.940	27.015	0.168	0.168	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.018	-0.004	25.003	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.000	-0.003	25.515	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	121	TYR	0	-0.003	-0.028	27.231	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.853	-0.920	30.203	-0.202	-0.202	0.000	0.000	0.000	0.000
112	A	123	VAL	0	0.004	0.001	27.101	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	124	ILE	0	0.004	0.011	29.270	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.017	0.002	31.096	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.971	-0.973	31.372	-0.283	-0.283	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.114	-0.064	25.432	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.924	-0.940	28.270	-0.405	-0.405	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.039	-0.007	24.105	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	130	SER	0	-0.027	-0.041	25.561	0.038	0.038	0.000	0.000	0.000	0.000
120	A	131	PHE	0	-0.004	-0.013	22.835	0.024	0.024	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.006	0.019	25.586	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	133	ILE	0	0.005	0.015	23.929	0.032	0.032	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.035	-0.026	25.211	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.033	0.007	25.388	0.014	0.014	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.020	-0.024	27.202	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	GLY	0	-0.002	-0.008	28.863	0.006	0.006	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.018	-0.003	29.762	0.008	0.008	0.000	0.000	0.000	0.000
128	A	139	VAL	0	0.061	0.023	31.986	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	140	ASN	0	-0.004	-0.007	34.882	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.016	-0.003	31.595	0.009	0.009	0.000	0.000	0.000	0.000
131	A	142	ARG	1	0.890	0.950	35.124	0.060	0.060	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.773	-0.891	38.187	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.014	-0.017	32.368	0.004	0.004	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.039	-0.040	32.094	0.013	0.013	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.910	-0.946	35.240	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.818	0.918	37.038	0.035	0.035	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.083	-0.026	32.738	0.011	0.011	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.069	-0.034	32.773	0.014	0.014	0.000	0.000	0.000	0.000
139	A	150	GLY	0	-0.024	0.005	36.256	0.008	0.008	0.000	0.000	0.000	0.000
140	A	151	PHE	0	-0.008	-0.020	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.754	-0.874	39.724	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	153	TYR	0	0.012	-0.011	38.059	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.018	-0.006	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	155	SER	0	-0.107	-0.043	40.879	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.027	-0.007	42.152	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	PRO	0	0.016	0.010	44.112	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.025	-0.023	39.021	0.004	0.004	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.930	-0.974	41.651	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	160	GLU	-1	-0.958	-0.966	44.009	0.002	0.002	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.058	-0.021	38.240	0.005	0.005	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.007	0.001	37.711	0.004	0.004	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.014	-0.008	35.439	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.959	-0.975	31.374	0.059	0.059	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.023	0.023	32.095	0.006	0.006	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.904	-0.962	29.168	0.127	0.127	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.023	0.025	27.304	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.828	-0.934	24.589	0.142	0.142	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.022	0.028	22.677	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	170	HIS	1	0.709	0.841	18.714	0.008	0.008	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.996	1.025	23.883	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.029	-0.021	26.657	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.084	0.042	29.138	0.013	0.013	0.000	0.000	0.000	0.000
163	A	174	SER	0	-0.018	-0.041	31.479	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.865	-0.935	34.691	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.007	-0.003	30.807	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	177	PHE	0	0.021	0.002	29.304	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.019	0.014	32.677	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.925	0.973	36.262	0.072	0.072	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.831	-0.925	32.068	-0.179	-0.179	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.025	-0.013	34.391	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	182	PHE	0	0.017	0.020	35.901	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.930	-0.965	37.628	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	184	HIS	1	0.763	0.878	34.693	0.168	0.168	0.000	0.000	0.000	0.000
174	A	185	HIS	0	0.010	0.027	36.218	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.030	-0.036	29.742	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.920	-0.974	35.508	-0.097	-0.097	0.000	0.000	0.000	0.000
177	A	188	THR	0	0.036	0.033	37.777	0.005	0.005	0.000	0.000	0.000	0.000
178	A	189	LEU	0	0.028	0.005	38.514	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.892	-0.952	39.685	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	191	SER	0	-0.006	0.005	37.638	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	192	THR	0	-0.034	-0.022	34.687	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	193	LEU	0	-0.008	0.001	36.900	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.950	-0.979	39.679	-0.148	-0.148	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.836	0.931	34.908	0.207	0.207	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.001	-0.007	34.428	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	197	ALA	0	-0.023	-0.002	36.513	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	198	ASN	0	-0.081	-0.035	39.107	0.011	0.011	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.029	0.001	33.492	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	200	SER	0	-0.013	-0.024	34.825	0.007	0.007	0.000	0.000	0.000	0.000
190	A	201	VAL	0	-0.057	-0.001	28.980	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.026	0.022	30.479	0.021	0.021	0.000	0.000	0.000	0.000
192	A	203	LEU	0	0.003	-0.007	29.851	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	204	ILE	0	-0.019	-0.004	29.249	0.022	0.022	0.000	0.000	0.000	0.000
194	A	205	ALA	0	0.000	-0.002	29.516	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	206	PHE	0	0.029	0.004	26.711	0.014	0.014	0.000	0.000	0.000	0.000
196	A	207	THR	0	-0.005	-0.015	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	208	ALA	0	-0.012	-0.002	30.848	0.002	0.002	0.000	0.000	0.000	0.000
198	A	209	ASN	0	-0.049	-0.034	32.572	0.007	0.007	0.000	0.000	0.000	0.000
199	A	210	ASN	0	-0.014	0.000	34.947	0.003	0.003	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.786	-0.905	32.526	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.911	-0.952	35.253	0.021	0.021	0.000	0.000	0.000	0.000
202	A	213	TRP	0	-0.015	-0.028	29.751	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	214	VAL	0	-0.035	0.014	32.181	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.909	0.961	35.560	0.052	0.052	0.000	0.000	0.000	0.000
205	A	216	GLN	0	0.050	0.008	37.419	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.932	-0.967	38.945	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.814	-0.903	39.045	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.023	-0.009	34.942	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	220	TYR	0	-0.013	-0.016	37.563	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.874	-0.938	40.303	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	222	MET	0	0.024	0.028	33.834	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	223	LEU	0	0.003	-0.017	34.774	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	224	ALA	0	-0.049	-0.021	38.525	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	225	HIS	0	-0.035	-0.031	40.733	0.005	0.005	0.000	0.000	0.000	0.000
215	A	226	ILE	0	-0.062	-0.014	35.498	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.953	0.968	39.636	0.162	0.162	0.000	0.000	0.000	0.000
217	A	228	THR	0	-0.009	0.000	37.450	0.006	0.006	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.034	-0.015	40.636	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	HIS	0	-0.029	-0.002	34.966	0.014	0.014	0.000	0.000	0.000	0.000
220	A	231	CYS	0	-0.005	0.005	34.684	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.944	0.974	34.136	0.164	0.164	0.000	0.000	0.000	0.000
222	A	233	LEU	0	0.003	0.019	34.084	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	234	TYR	0	-0.077	-0.074	31.846	0.015	0.015	0.000	0.000	0.000	0.000
224	A	235	SER	0	-0.017	-0.010	33.226	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.014	0.004	27.568	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	LEU	0	0.016	-0.012	30.301	0.010	0.010	0.000	0.000	0.000	0.000
227	A	238	GLY	0	-0.028	-0.019	31.549	0.006	0.006	0.000	0.000	0.000	0.000
228	A	239	SER	0	0.028	0.034	29.545	0.013	0.013	0.000	0.000	0.000	0.000
229	A	240	SER	0	0.085	0.049	30.952	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	241	HIS	1	0.809	0.873	28.445	0.026	0.026	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.836	-0.903	25.997	0.144	0.144	0.000	0.000	0.000	0.000
232	A	243	LEU	0	0.032	0.006	23.954	0.009	0.009	0.000	0.000	0.000	0.000
233	A	244	GLY	0	-0.015	-0.017	22.643	0.005	0.005	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.895	-0.926	23.318	0.149	0.149	0.000	0.000	0.000	0.000
235	A	246	ASN	0	0.024	0.002	25.128	0.020	0.020	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.022	-0.009	20.074	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	248	VAL	0	-0.015	-0.003	23.316	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.014	0.018	26.000	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.023	0.027	18.337	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	251	ARG	1	0.875	0.913	21.359	-0.074	-0.074	0.000	0.000	0.000	0.000
241	A	252	ASN	0	-0.017	-0.004	22.337	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	253	PHE	0	0.061	0.031	20.107	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	254	TYR	0	0.011	-0.011	16.315	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	255	GLN	0	-0.015	0.004	21.092	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.027	-0.009	23.290	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	257	VAL	0	0.011	-0.002	21.230	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	258	THR	0	-0.021	-0.006	19.810	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.903	0.962	22.009	0.121	0.121	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.024	0.012	25.406	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	261	ALA	0	0.006	-0.006	21.707	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	262	ILE	0	-0.063	-0.027	22.241	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	263	ALA	0	0.016	0.007	24.552	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	264	MET	0	0.010	0.017	26.700	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.899	-0.950	23.716	-0.615	-0.615	0.000	0.000	0.000	0.000
255	A	266	GLY	0	-0.016	-0.003	26.045	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	267	GLY	0	-0.058	-0.023	29.103	0.025	0.025	0.000	0.000	0.000	0.000
257	A	268	SER	0	-0.018	-0.001	30.983	0.025	0.025	0.000	0.000	0.000	0.000
258	A	269	LEU	0	0.039	0.005	31.080	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.923	-0.937	32.973	-0.188	-0.188	0.000	0.000	0.000	0.000
260	A	271	ILE	0	0.009	-0.006	29.007	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-1.010	-1.000	29.589	-0.155	-0.155	0.000	0.000	0.000	0.000
262	A	273	VAL	0	0.003	0.003	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	274	ASP	-1	-0.903	-0.959	26.763	-0.151	-0.151	0.000	0.000	0.000	0.000
264	A	275	PHE	0	-0.068	-0.047	21.254	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	276	ILE	0	-0.006	0.006	18.286	0.049	0.049	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.776	-0.857	19.426	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	278	PRO	0	-0.058	-0.034	13.920	0.023	0.023	0.000	0.000	0.000	0.000
268	A	279	ASP	-1	-0.801	-0.893	14.599	0.408	0.408	0.000	0.000	0.000	0.000
269	A	280	PHE	0	-0.020	-0.035	14.662	0.048	0.048	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.923	-0.944	11.200	1.111	1.111	0.000	0.000	0.000	0.000
271	A	282	GLN	0	0.048	0.029	10.119	0.297	0.297	0.000	0.000	0.000	0.000
272	A	283	LEU	0	-0.009	-0.008	9.881	0.091	0.091	0.000	0.000	0.000	0.000
273	A	284	THR	0	-0.020	-0.010	10.911	0.147	0.147	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.037	-0.016	5.112	0.619	0.619	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.015	0.003	6.401	0.898	0.898	0.000	0.000	0.000	0.000
276	A	287	THR	0	0.023	0.019	7.359	0.440	0.440	0.000	0.000	0.000	0.000
277	A	288	VAL	0	-0.061	-0.043	6.514	0.505	0.505	0.000	0.000	0.000	0.000
278	A	289	ASN	0	-0.020	-0.017	2.171	1.546	1.692	6.706	-2.478	-4.375	-0.026
279	A	290	GLU	-1	-0.740	-0.848	3.912	3.254	3.580	0.007	-0.070	-0.263	0.000
280	A	291	ARG	1	0.914	0.953	6.454	-2.206	-2.206	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.946	0.976	2.547	-16.401	-13.778	1.236	-1.229	-2.630	0.010
282	A	293	LEU	0	0.017	0.013	2.503	-3.297	-1.416	0.777	-0.709	-1.949	0.004
283	A	294	LYS	1	0.808	0.905	3.923	-2.929	-2.834	0.003	-0.062	-0.037	0.000
284	A	295	ALA	0	0.010	0.014	6.978	-0.577	-0.577	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.949	-0.980	3.046	-12.921	-11.374	0.123	-0.879	-0.791	-0.008
286	A	297	ILE	0	-0.048	-0.036	5.932	-0.443	-0.443	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.975	-0.965	7.924	0.242	0.242	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.047	-0.020	9.717	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.879	0.948	5.812	4.415	4.415	0.000	0.000	0.000	0.000
290	A	301	THR	0	-0.005	0.008	10.733	0.299	0.299	0.000	0.000	0.000	0.000
291	A	302	PRO	0	-0.028	-0.033	12.889	-0.187	-0.187	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.868	-0.921	12.785	-1.869	-1.869	0.000	0.000	0.000	0.000
293	A	304	MET	0	-0.056	-0.036	16.460	0.067	0.067	0.000	0.000	0.000	0.000
294	A	305	ALA	0	0.053	0.033	19.442	-0.030	-0.030	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)