FMO DATABASE

FMODB ID: V5R31

Calculation Name: 3QXF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QXF

Chain ID: A

ChEMBL ID:

UniProt ID: P37651

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5722467.564976
FMO2-HF: Nuclear repulsion	5588226.901379
FMO2-HF: Total energy	-134240.663597
FMO2-MP2: Total energy	-134636.174612

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:24:THR)

Summations of interaction energy for fragment #1(A:24: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.
-12.088	-5.106	1.252	-3.493	-4.739	-0.008

Interaction energy analysis for fragmet #1(A:24:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.036

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	26	PRO	0	0.020	0.001	2.848	-2.146	0.860	0.064	-1.366	-1.703	0.007
4	A	27	ALA	0	0.042	0.037	5.122	-0.672	-0.524	-0.001	-0.008	-0.139	0.000
5	A	28	TRP	0	0.038	0.009	4.658	-0.091	0.024	-0.001	-0.006	-0.107	0.000
6	A	29	GLU	-1	-0.844	-0.926	2.618	-7.930	-4.670	1.190	-2.025	-2.425	-0.015
7	A	30	GLN	0	-0.071	-0.038	5.432	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	31	PHE	0	0.035	0.015	9.016	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	32	LYS	1	0.784	0.870	4.191	1.304	1.353	-0.001	-0.004	-0.044	0.000
10	A	33	LYS	1	0.847	0.922	7.724	-1.037	-1.037	0.000	0.000	0.000	0.000
11	A	34	ASP	-1	-0.846	-0.908	11.485	0.290	0.290	0.000	0.000	0.000	0.000
12	A	35	TYR	0	-0.069	-0.046	13.427	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	36	ILE	0	-0.033	-0.014	11.323	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	37	SER	0	-0.026	-0.033	14.341	0.015	0.015	0.000	0.000	0.000	0.000
15	A	38	GLN	0	0.020	-0.014	12.774	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.884	-0.896	16.231	0.002	0.002	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.025	0.022	15.927	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.797	0.900	17.010	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.019	0.003	15.131	0.012	0.012	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.040	-0.010	17.393	0.000	0.000	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.809	-0.877	18.847	0.025	0.025	0.000	0.000	0.000	0.000
22	A	45	PRO	0	-0.036	-0.025	19.544	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	46	SER	0	0.038	0.011	22.405	0.000	0.000	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.789	-0.867	25.240	0.006	0.006	0.000	0.000	0.000	0.000
25	A	48	ALA	0	0.011	-0.001	27.320	0.005	0.005	0.000	0.000	0.000	0.000
26	A	49	ARG	1	0.804	0.869	29.194	0.003	0.003	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.804	0.905	23.886	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	51	ILE	0	0.064	0.036	24.273	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	52	THR	0	0.011	-0.006	21.030	0.007	0.007	0.000	0.000	0.000	0.000
30	A	53	THR	0	-0.021	-0.034	22.208	0.002	0.002	0.000	0.000	0.000	0.000
31	A	54	SER	0	0.023	0.010	22.218	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.806	-0.897	21.801	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.011	0.035	19.104	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	57	GLN	0	0.020	-0.002	17.485	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.079	-0.045	16.932	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	59	TYR	0	0.004	-0.025	15.926	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.047	0.036	13.122	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	61	MET	0	-0.039	-0.012	12.087	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	62	PHE	0	0.001	0.006	12.597	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	63	SER	0	-0.016	-0.026	9.625	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.007	0.001	8.034	-0.204	-0.204	0.000	0.000	0.000	0.000
42	A	65	LEU	0	-0.041	-0.012	7.935	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	66	ALA	0	0.011	-0.003	8.602	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	67	ALA	0	-0.034	-0.018	3.819	-0.514	-0.412	0.001	-0.021	-0.082	0.000
45	A	68	ASN	0	-0.013	0.007	4.149	-0.271	0.031	0.000	-0.063	-0.239	0.000
46	A	69	ASP	-1	-0.748	-0.854	5.585	-0.366	-0.366	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.831	0.879	7.188	0.117	0.117	0.000	0.000	0.000	0.000
48	A	71	ALA	0	-0.011	0.003	9.800	0.020	0.020	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.017	0.008	9.360	0.035	0.035	0.000	0.000	0.000	0.000
50	A	73	PHE	0	-0.017	-0.012	11.122	0.046	0.046	0.000	0.000	0.000	0.000
51	A	74	ASP	-1	-0.765	-0.867	12.964	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	75	ASN	0	-0.017	0.001	14.486	0.021	0.021	0.000	0.000	0.000	0.000
53	A	76	ILE	0	0.017	0.012	12.436	0.014	0.014	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.001	0.024	16.515	0.015	0.015	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.784	-0.876	18.715	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	79	TRP	0	0.008	0.021	19.674	0.007	0.007	0.000	0.000	0.000	0.000
57	A	80	THR	0	0.006	-0.035	19.623	0.007	0.007	0.000	0.000	0.000	0.000
58	A	81	GLN	0	0.008	-0.001	22.277	0.004	0.004	0.000	0.000	0.000	0.000
59	A	82	ASN	0	-0.040	-0.025	24.106	0.008	0.008	0.000	0.000	0.000	0.000
60	A	83	ASN	0	-0.072	-0.028	23.798	0.009	0.009	0.000	0.000	0.000	0.000
61	A	84	LEU	0	-0.032	-0.006	23.594	0.002	0.002	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.004	0.007	27.093	0.000	0.000	0.000	0.000	0.000	0.000
63	A	86	GLN	0	-0.028	-0.007	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	87	GLY	0	0.055	0.030	28.391	0.003	0.003	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.056	-0.035	27.507	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	89	LEU	0	0.054	0.012	22.992	0.002	0.002	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.806	0.903	27.408	0.058	0.058	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.924	-0.960	29.844	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	92	ARG	1	0.863	0.930	30.789	0.039	0.039	0.000	0.000	0.000	0.000
70	A	93	LEU	0	0.013	0.011	29.238	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	94	PRO	0	-0.013	-0.001	25.341	0.006	0.006	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.004	0.005	28.246	0.001	0.001	0.000	0.000	0.000	0.000
73	A	96	TRP	0	-0.041	-0.043	27.209	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	97	LEU	0	-0.001	0.020	26.831	0.000	0.000	0.000	0.000	0.000	0.000
75	A	98	TRP	0	0.067	0.021	24.983	0.003	0.003	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.046	0.008	26.607	0.001	0.001	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.920	0.989	28.050	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	101	LYS	1	0.846	0.928	30.458	0.004	0.004	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.897	-0.958	34.257	0.009	0.009	0.000	0.000	0.000	0.000
80	A	103	ASN	0	0.008	0.003	36.620	0.003	0.003	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.086	-0.050	34.009	0.001	0.001	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.876	0.938	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	106	TRP	0	0.010	-0.001	26.039	0.001	0.001	0.000	0.000	0.000	0.000
84	A	107	GLU	-1	-0.819	-0.902	29.931	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	108	VAL	0	0.021	0.012	29.987	0.000	0.000	0.000	0.000	0.000	0.000
86	A	109	LEU	0	-0.081	-0.045	30.126	0.003	0.003	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.788	-0.882	32.006	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	111	SER	0	0.002	0.004	32.012	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	112	ASN	0	0.042	0.022	33.637	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	113	SER	0	-0.023	-0.036	29.499	0.002	0.002	0.000	0.000	0.000	0.000
91	A	114	ALA	0	0.033	0.030	26.847	0.003	0.003	0.000	0.000	0.000	0.000
92	A	115	SER	0	-0.044	-0.056	26.732	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.743	-0.862	24.024	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	117	GLY	0	0.025	0.016	22.241	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.795	-0.867	22.468	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	119	VAL	0	-0.021	-0.020	23.953	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	120	TRP	0	0.027	0.007	17.586	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	121	MET	0	-0.027	0.010	19.162	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	122	ALA	0	0.007	0.001	20.218	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	123	TRP	0	-0.006	-0.018	15.190	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	124	SER	0	0.005	-0.018	15.833	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.045	-0.010	16.825	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.024	-0.011	19.239	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	GLU	-1	-0.713	-0.803	15.907	-0.256	-0.256	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.031	0.022	14.678	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	129	GLY	0	-0.028	-0.005	15.698	0.013	0.013	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.768	0.850	16.356	0.280	0.280	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.035	-0.010	12.285	0.010	0.010	0.000	0.000	0.000	0.000
109	A	132	TRP	0	-0.028	-0.032	9.492	0.027	0.027	0.000	0.000	0.000	0.000
110	A	133	LYS	1	0.840	0.930	14.955	0.185	0.185	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.810	-0.873	18.057	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	135	GLN	0	0.037	-0.009	19.811	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	136	ARG	1	0.806	0.877	19.321	0.071	0.071	0.000	0.000	0.000	0.000
114	A	137	TYR	0	-0.015	-0.045	16.068	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	138	THR	0	0.037	0.018	21.086	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.803	-0.878	23.314	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	140	ILE	0	-0.014	-0.003	22.601	0.005	0.005	0.000	0.000	0.000	0.000
118	A	141	GLY	0	0.042	0.017	23.466	0.003	0.003	0.000	0.000	0.000	0.000
119	A	142	SER	0	-0.007	0.007	24.294	0.003	0.003	0.000	0.000	0.000	0.000
120	A	143	ALA	0	-0.015	-0.012	27.452	0.004	0.004	0.000	0.000	0.000	0.000
121	A	144	LEU	0	0.026	0.017	23.903	0.004	0.004	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.025	0.011	26.302	0.004	0.004	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.872	0.924	28.345	0.084	0.084	0.000	0.000	0.000	0.000
124	A	147	ARG	1	0.787	0.892	30.676	0.055	0.055	0.000	0.000	0.000	0.000
125	A	148	ILE	0	0.005	-0.005	26.634	0.004	0.004	0.000	0.000	0.000	0.000
126	A	149	ALA	0	-0.050	-0.036	31.281	0.003	0.003	0.000	0.000	0.000	0.000
127	A	150	ARG	1	0.812	0.911	33.841	0.055	0.055	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.743	-0.856	34.455	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	152	GLH	0	-0.028	-0.042	29.454	0.003	0.003	0.000	0.000	0.000	0.000
130	A	153	VAL	0	-0.026	-0.001	33.353	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	154	VAL	0	0.037	0.026	36.017	0.003	0.003	0.000	0.000	0.000	0.000
132	A	155	THR	0	-0.017	-0.017	39.496	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.013	0.022	40.890	0.003	0.003	0.000	0.000	0.000	0.000
134	A	157	PRO	0	0.022	0.015	43.453	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	158	GLY	0	0.053	0.035	46.345	0.001	0.001	0.000	0.000	0.000	0.000
136	A	159	LEU	0	-0.035	-0.004	39.997	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	160	GLY	0	0.033	0.015	41.119	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.024	-0.015	37.541	0.001	0.001	0.000	0.000	0.000	0.000
139	A	162	MET	0	0.005	0.016	36.271	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	163	LEU	0	0.014	0.008	29.147	0.002	0.002	0.000	0.000	0.000	0.000
141	A	164	LEU	0	0.009	0.006	33.814	0.001	0.001	0.000	0.000	0.000	0.000
142	A	165	PRO	0	-0.021	0.002	31.401	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	166	GLY	0	0.061	0.038	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.775	0.886	31.446	0.046	0.046	0.000	0.000	0.000	0.000
145	A	168	VAL	0	-0.006	0.001	35.298	0.002	0.002	0.000	0.000	0.000	0.000
146	A	169	GLY	0	0.026	0.014	37.021	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	170	PHE	0	-0.027	-0.009	33.903	0.000	0.000	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.008	-0.018	38.775	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	172	GLU	-1	-0.867	-0.892	41.848	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	173	ASP	-1	-0.867	-0.935	45.620	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	174	ASN	0	-0.107	-0.056	48.078	0.000	0.000	0.000	0.000	0.000	0.000
152	A	175	SER	0	-0.059	-0.048	45.275	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	176	TRP	0	0.065	0.023	40.465	0.000	0.000	0.000	0.000	0.000	0.000
154	A	177	ARG	1	0.881	0.940	36.007	0.035	0.035	0.000	0.000	0.000	0.000
155	A	178	PHE	0	0.021	-0.003	35.105	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	179	ASN	0	0.084	0.047	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	180	PRO	0	0.004	-0.004	30.930	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.036	-0.042	26.393	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	182	TYR	0	-0.043	-0.020	25.840	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	183	LEU	0	0.015	0.012	25.947	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	184	PRO	0	0.028	0.032	21.890	0.004	0.004	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.028	0.002	24.565	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.003	0.013	20.314	0.011	0.011	0.000	0.000	0.000	0.000
164	A	187	LEU	0	0.052	0.028	19.834	0.001	0.001	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.003	0.003	23.446	0.009	0.009	0.000	0.000	0.000	0.000
166	A	189	GLN	0	0.013	0.008	25.262	0.011	0.011	0.000	0.000	0.000	0.000
167	A	190	TYR	0	-0.073	-0.036	20.554	0.016	0.016	0.000	0.000	0.000	0.000
168	A	191	PHE	0	0.030	-0.003	23.769	0.005	0.005	0.000	0.000	0.000	0.000
169	A	192	THR	0	-0.034	-0.028	27.169	0.009	0.009	0.000	0.000	0.000	0.000
170	A	193	ARG	1	0.742	0.870	23.426	0.166	0.166	0.000	0.000	0.000	0.000
171	A	194	PHE	0	-0.022	-0.014	24.996	0.004	0.004	0.000	0.000	0.000	0.000
172	A	195	GLY	0	0.022	0.031	30.856	0.006	0.006	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.013	0.006	33.798	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	197	PRO	0	0.038	0.009	34.071	0.000	0.000	0.000	0.000	0.000	0.000
175	A	198	TRP	0	0.058	0.007	29.302	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	199	THR	0	0.016	-0.009	32.272	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.051	-0.016	34.001	0.000	0.000	0.000	0.000	0.000	0.000
178	A	201	LEU	0	-0.003	0.001	32.206	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.800	0.891	29.523	0.101	0.101	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.813	-0.881	31.918	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	204	THR	0	-0.022	-0.037	35.246	0.000	0.000	0.000	0.000	0.000	0.000
182	A	205	ASN	0	0.035	0.010	28.785	0.008	0.008	0.000	0.000	0.000	0.000
183	A	206	GLN	0	-0.044	-0.030	32.360	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.784	0.855	33.831	0.055	0.055	0.000	0.000	0.000	0.000
185	A	208	LEU	0	0.007	0.016	32.692	0.003	0.003	0.000	0.000	0.000	0.000
186	A	209	LEU	0	-0.007	0.006	28.908	0.003	0.003	0.000	0.000	0.000	0.000
187	A	210	LEU	0	-0.014	0.004	33.622	0.003	0.003	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.787	-0.850	36.339	-0.049	-0.049	0.000	0.000	0.000	0.000
189	A	212	THR	0	-0.041	-0.038	36.265	0.004	0.004	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.066	0.038	35.741	0.002	0.002	0.000	0.000	0.000	0.000
191	A	214	PRO	0	-0.030	-0.009	37.828	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	215	LYS	1	0.852	0.916	40.186	0.031	0.031	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.033	0.017	37.029	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	PHE	0	-0.018	-0.019	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	218	SER	0	0.043	0.019	31.651	0.001	0.001	0.000	0.000	0.000	0.000
196	A	219	PRO	0	-0.013	0.017	33.641	0.002	0.002	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.742	-0.844	31.295	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	221	TRP	0	-0.016	-0.031	31.151	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	222	VAL	0	-0.009	-0.001	35.349	0.002	0.002	0.000	0.000	0.000	0.000
200	A	223	ARG	1	0.855	0.917	38.373	0.028	0.028	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.053	-0.040	41.308	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	GLU	-1	-0.779	-0.886	43.294	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.841	0.899	46.871	0.028	0.028	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.839	-0.892	49.076	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	228	LYS	1	0.851	0.911	49.344	0.025	0.025	0.000	0.000	0.000	0.000
206	A	229	GLY	0	0.035	0.033	46.557	0.000	0.000	0.000	0.000	0.000	0.000
207	A	230	TRP	0	-0.011	-0.039	38.156	0.001	0.001	0.000	0.000	0.000	0.000
208	A	231	GLN	0	-0.093	-0.045	43.585	0.003	0.003	0.000	0.000	0.000	0.000
209	A	232	LEU	0	-0.008	-0.005	40.748	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.945	0.974	43.801	0.025	0.025	0.000	0.000	0.000	0.000
211	A	234	ALA	0	0.032	0.006	44.130	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	235	GLU	-1	-0.779	-0.873	41.506	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	236	LYS	1	0.961	0.973	40.288	0.013	0.013	0.000	0.000	0.000	0.000
214	A	237	THR	0	-0.034	-0.021	37.204	0.000	0.000	0.000	0.000	0.000	0.000
215	A	238	LEU	0	0.013	0.039	37.072	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	239	ILE	0	-0.028	-0.025	35.483	0.002	0.002	0.000	0.000	0.000	0.000
217	A	240	SER	0	0.008	-0.012	32.657	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	241	SER	0	-0.059	-0.068	30.998	0.005	0.005	0.000	0.000	0.000	0.000
219	A	242	TYR	0	-0.038	-0.041	27.072	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.768	-0.838	26.682	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	244	ALA	0	-0.001	-0.026	27.076	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	245	ILE	0	-0.048	-0.014	24.718	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	246	ARG	1	0.852	0.906	22.789	0.077	0.077	0.000	0.000	0.000	0.000
224	A	247	VAL	0	-0.014	0.018	24.091	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	248	TYR	0	-0.021	-0.020	26.237	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	249	MET	0	0.007	0.046	19.492	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	250	TRP	0	-0.020	-0.031	18.833	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.004	-0.013	22.977	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	252	GLY	0	0.028	-0.003	23.074	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	253	MET	0	-0.060	-0.024	16.614	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	254	MET	0	-0.059	0.004	19.768	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.014	0.019	21.535	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.827	-0.923	22.377	-0.183	-0.183	0.000	0.000	0.000	0.000
234	A	257	SER	0	-0.021	-0.004	24.990	0.008	0.008	0.000	0.000	0.000	0.000
235	A	258	ASP	-1	-0.880	-0.935	26.538	-0.119	-0.119	0.000	0.000	0.000	0.000
236	A	259	PRO	0	0.019	0.003	28.242	0.003	0.003	0.000	0.000	0.000	0.000
237	A	260	GLN	0	0.030	0.005	29.818	0.011	0.011	0.000	0.000	0.000	0.000
238	A	261	LYS	1	0.840	0.919	22.753	0.191	0.191	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.026	0.018	28.604	0.005	0.005	0.000	0.000	0.000	0.000
240	A	263	ARG	1	0.866	0.932	31.427	0.083	0.083	0.000	0.000	0.000	0.000
241	A	264	MET	0	-0.014	-0.012	29.872	0.004	0.004	0.000	0.000	0.000	0.000
242	A	265	LEU	0	0.006	0.002	26.789	0.005	0.005	0.000	0.000	0.000	0.000
243	A	266	ASN	0	-0.024	-0.015	30.807	0.006	0.006	0.000	0.000	0.000	0.000
244	A	267	ARG	1	0.774	0.904	34.413	0.060	0.060	0.000	0.000	0.000	0.000
245	A	268	PHE	0	0.025	0.005	30.575	0.005	0.005	0.000	0.000	0.000	0.000
246	A	269	LYS	1	0.877	0.935	32.797	0.064	0.064	0.000	0.000	0.000	0.000
247	A	270	PRO	0	-0.013	0.015	33.842	0.002	0.002	0.000	0.000	0.000	0.000
248	A	271	MET	0	0.051	0.042	30.028	0.006	0.006	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.018	0.016	30.128	0.003	0.003	0.000	0.000	0.000	0.000
250	A	273	THR	0	-0.029	-0.032	31.290	0.003	0.003	0.000	0.000	0.000	0.000
251	A	274	PHE	0	-0.008	-0.001	32.928	0.004	0.004	0.000	0.000	0.000	0.000
252	A	275	THR	0	0.008	-0.007	27.849	0.005	0.005	0.000	0.000	0.000	0.000
253	A	276	GLU	-1	-0.871	-0.948	30.957	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	277	LYS	1	0.897	0.957	32.079	0.040	0.040	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.032	-0.006	33.282	0.007	0.007	0.000	0.000	0.000	0.000
256	A	279	GLY	0	0.055	0.036	29.930	0.005	0.005	0.000	0.000	0.000	0.000
257	A	280	TYR	0	-0.046	-0.032	28.266	0.005	0.005	0.000	0.000	0.000	0.000
258	A	281	PRO	0	0.062	0.051	26.575	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	282	PRO	0	-0.008	-0.003	29.823	0.006	0.006	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.810	-0.871	30.890	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	284	LYS	1	0.845	0.893	32.247	0.011	0.011	0.000	0.000	0.000	0.000
262	A	285	VAL	0	-0.020	-0.006	34.194	0.001	0.001	0.000	0.000	0.000	0.000
263	A	286	ASP	-1	-0.794	-0.871	36.711	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	287	VAL	0	0.025	0.018	36.823	0.000	0.000	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.031	0.024	39.559	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	289	THR	0	-0.049	-0.057	43.043	0.000	0.000	0.000	0.000	0.000	0.000
267	A	290	GLY	0	0.013	0.006	40.294	0.000	0.000	0.000	0.000	0.000	0.000
268	A	291	LYS	1	0.836	0.928	40.249	0.020	0.020	0.000	0.000	0.000	0.000
269	A	292	ALA	0	0.034	0.021	36.570	0.000	0.000	0.000	0.000	0.000	0.000
270	A	293	GLN	0	-0.001	-0.012	36.946	0.002	0.002	0.000	0.000	0.000	0.000
271	A	294	GLY	0	0.065	0.032	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	295	LYS	1	0.880	0.950	29.783	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	296	GLY	0	0.040	0.037	28.606	0.005	0.005	0.000	0.000	0.000	0.000
274	A	297	PRO	0	0.017	0.018	24.795	0.004	0.004	0.000	0.000	0.000	0.000
275	A	298	VAL	0	0.047	0.021	20.102	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	299	GLY	0	0.067	0.026	20.377	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	300	PHE	0	-0.015	-0.016	21.409	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	301	SER	0	0.003	-0.015	22.867	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	302	ALA	0	0.029	0.018	18.051	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	303	ALA	0	0.012	-0.008	19.888	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	304	MET	0	-0.025	-0.015	21.560	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	305	LEU	0	-0.048	0.006	17.487	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	306	PRO	0	-0.008	-0.002	18.390	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	307	PHE	0	-0.019	-0.008	20.895	0.005	0.005	0.000	0.000	0.000	0.000
285	A	308	LEU	0	-0.038	-0.014	24.656	0.009	0.009	0.000	0.000	0.000	0.000
286	A	309	GLN	0	-0.001	-0.013	24.448	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	310	ASN	0	-0.027	0.002	26.932	0.001	0.001	0.000	0.000	0.000	0.000
288	A	311	ARG	1	1.025	1.007	20.790	0.121	0.121	0.000	0.000	0.000	0.000
289	A	312	ASP	-1	-0.836	-0.917	25.061	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	313	ALA	0	-0.005	-0.013	26.725	0.006	0.006	0.000	0.000	0.000	0.000
291	A	314	GLN	0	0.028	0.012	21.714	0.008	0.008	0.000	0.000	0.000	0.000
292	A	315	ALA	0	-0.032	-0.014	22.167	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	316	VAL	0	0.024	0.021	22.704	0.010	0.010	0.000	0.000	0.000	0.000
294	A	317	GLN	0	-0.042	-0.020	22.885	0.016	0.016	0.000	0.000	0.000	0.000
295	A	318	ARG	1	0.772	0.832	17.129	0.159	0.159	0.000	0.000	0.000	0.000
296	A	319	GLN	0	-0.051	-0.026	18.839	0.006	0.006	0.000	0.000	0.000	0.000
297	A	320	ARG	1	0.826	0.905	20.652	0.018	0.018	0.000	0.000	0.000	0.000
298	A	321	VAL	0	-0.003	-0.026	16.587	0.013	0.013	0.000	0.000	0.000	0.000
299	A	322	ALA	0	-0.030	-0.005	16.460	0.025	0.025	0.000	0.000	0.000	0.000
300	A	323	ASP	-1	-0.848	-0.924	17.442	0.080	0.080	0.000	0.000	0.000	0.000
301	A	324	ASN	0	-0.122	-0.065	20.215	0.003	0.003	0.000	0.000	0.000	0.000
302	A	325	PHE	0	-0.008	0.010	12.073	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	326	PRO	0	-0.060	-0.017	15.905	0.007	0.007	0.000	0.000	0.000	0.000
304	A	327	GLY	0	0.058	0.024	15.929	0.038	0.038	0.000	0.000	0.000	0.000
305	A	328	SER	0	0.048	0.022	16.474	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	329	ASP	-1	-0.934	-0.964	17.386	0.055	0.055	0.000	0.000	0.000	0.000
307	A	330	ALA	0	-0.003	-0.008	19.162	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	331	TYR	0	0.044	0.029	17.181	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	332	TYR	0	0.011	-0.014	18.413	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	333	ASN	0	0.017	-0.005	20.175	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	334	TYR	0	0.022	0.009	10.301	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	335	VAL	0	0.018	0.017	15.258	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	336	LEU	0	-0.041	-0.016	16.233	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	337	THR	0	-0.020	-0.026	14.152	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.031	-0.009	9.926	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	339	PHE	0	0.001	-0.006	12.719	-0.094	-0.094	0.000	0.000	0.000	0.000
317	A	340	GLY	0	0.052	0.008	15.238	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	341	GLN	0	0.019	-0.009	12.923	0.003	0.003	0.000	0.000	0.000	0.000
319	A	342	GLY	0	0.025	0.019	11.140	-0.042	-0.042	0.000	0.000	0.000	0.000
320	A	343	TRP	0	-0.013	0.011	11.699	-0.125	-0.125	0.000	0.000	0.000	0.000
321	A	344	ASP	-1	-0.777	-0.856	14.223	-0.226	-0.226	0.000	0.000	0.000	0.000
322	A	345	GLN	0	-0.043	-0.012	9.300	-0.076	-0.076	0.000	0.000	0.000	0.000
323	A	346	HIS	0	-0.078	-0.052	10.279	-0.060	-0.060	0.000	0.000	0.000	0.000
324	A	347	ARG	1	0.910	0.955	5.801	1.378	1.378	0.000	0.000	0.000	0.000
325	A	348	PHE	0	0.016	0.009	8.475	-0.071	-0.071	0.000	0.000	0.000	0.000
326	A	349	ARG	1	0.827	0.920	11.268	0.525	0.525	0.000	0.000	0.000	0.000
327	A	350	PHE	0	0.040	0.011	14.896	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	351	SER	0	0.047	0.022	17.976	0.023	0.023	0.000	0.000	0.000	0.000
329	A	352	THR	0	0.006	-0.006	20.360	0.008	0.008	0.000	0.000	0.000	0.000
330	A	353	LYS	1	0.940	0.972	23.007	0.167	0.167	0.000	0.000	0.000	0.000
331	A	354	GLY	0	0.054	0.016	21.775	0.008	0.008	0.000	0.000	0.000	0.000
332	A	355	GLU	-1	-0.879	-0.918	18.845	-0.201	-0.201	0.000	0.000	0.000	0.000
333	A	356	LEU	0	0.016	0.009	11.443	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	357	LEU	0	-0.041	-0.019	14.282	0.036	0.036	0.000	0.000	0.000	0.000
335	A	358	PRO	0	0.008	0.000	9.045	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	359	ASP	-1	-0.865	-0.910	7.826	-1.087	-1.087	0.000	0.000	0.000	0.000
337	A	360	TRP	0	-0.059	-0.028	5.061	-0.315	-0.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:THR)