FMO DATABASE

FMODB ID: QV67Y

Calculation Name: 3DQP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DQP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CGI7

Base Structure: X-ray

Registration Date: 2023-09-23

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2627816.280204
FMO2-HF: Nuclear repulsion	2543232.958459
FMO2-HF: Total energy	-84583.321745
FMO2-MP2: Total energy	-84831.544608

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:1:MET)

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

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.
-20.222	-9.758	15.204	-8.294	-17.373	-0.041

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.012

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	3	ILE	0	0.049	0.028	2.423	-1.414	1.288	1.792	-1.217	-3.277	-0.001
4	A	4	PHE	0	0.007	-0.003	4.249	-0.527	-0.435	0.000	-0.030	-0.063	0.000
5	A	5	ILE	0	-0.005	0.004	7.963	0.266	0.266	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.043	0.019	10.527	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.044	0.000	13.971	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.004	-0.010	14.057	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.037	-0.016	15.657	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.012	0.013	18.878	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.873	0.921	19.502	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.092	0.048	16.351	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.047	0.030	15.109	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.918	0.950	15.070	-0.134	-0.134	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.013	0.018	16.825	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.027	0.016	10.266	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.012	-0.009	11.511	0.063	0.063	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.976	0.996	12.813	-0.235	-0.235	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.035	-0.026	12.457	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.034	-0.002	6.646	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.082	-0.031	9.288	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.088	-0.038	11.636	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.039	-0.018	6.998	0.148	0.148	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.886	-0.946	5.434	0.117	0.117	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.013	-0.012	2.349	-6.048	-4.409	6.404	-2.377	-5.665	-0.004
26	A	26	GLN	0	-0.063	-0.033	3.611	-1.139	-0.505	0.000	-0.179	-0.455	0.000
27	A	27	ILE	0	0.028	0.011	5.424	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.008	-0.013	6.768	-0.199	-0.199	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.027	0.010	9.627	0.171	0.171	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.040	0.024	12.326	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.048	-0.035	14.524	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.989	1.017	18.164	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.910	0.956	21.641	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.072	0.033	18.438	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.871	-0.945	19.955	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.088	-0.051	21.980	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.038	-0.013	15.452	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.060	-0.015	16.888	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.011	-0.003	17.053	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.064	0.014	13.870	0.030	0.030	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.022	0.003	13.692	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.007	0.008	7.605	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.003	0.011	9.306	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.912	0.958	10.725	0.443	0.443	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.008	0.011	12.719	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.010	-0.005	12.580	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.009	0.003	15.562	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.043	0.005	15.455	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.873	-0.939	18.126	0.118	0.118	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.015	0.007	19.340	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.928	-0.980	21.241	0.120	0.120	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.051	-0.014	18.563	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.018	0.009	22.993	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.062	0.022	20.105	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.952	19.452	0.102	0.102	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.930	-0.958	20.481	0.059	0.059	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.066	-0.021	16.963	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.047	0.016	15.752	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.896	0.957	15.587	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.067	-0.037	14.532	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.038	-0.018	11.071	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.046	0.028	10.692	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.007	-0.004	9.291	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.083	-0.032	6.388	-0.557	-0.557	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.789	-0.885	2.350	-6.696	-3.575	4.210	-3.301	-4.030	-0.031
66	A	66	ALA	0	0.000	-0.005	3.291	0.466	1.353	0.787	-0.360	-1.314	0.000
67	A	67	ILE	0	-0.038	-0.006	4.960	-0.990	-0.987	0.000	-0.010	0.007	0.000
68	A	68	ILE	0	0.028	0.018	6.837	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.059	0.085	9.842	-0.207	-0.207	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.006	-0.004	13.481	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.090	-0.102	15.736	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.030	0.019	18.398	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.073	-0.050	22.055	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.003	-0.006	25.216	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.020	0.003	27.160	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.905	0.957	29.016	-0.113	-0.113	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.015	-0.022	27.654	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.035	0.032	27.297	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.044	0.021	26.895	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.968	0.976	27.229	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.006	0.011	22.135	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.797	-0.905	22.410	0.218	0.218	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.004	0.022	22.502	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.004	-0.008	22.943	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.036	0.000	21.902	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.024	-0.007	18.546	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.042	0.009	18.264	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.808	0.915	19.798	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	0.005	13.542	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.042	0.014	15.320	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.012	-0.022	16.258	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.038	-0.025	16.195	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.001	0.005	12.155	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.828	-0.912	13.689	0.239	0.239	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.855	0.932	15.904	-0.150	-0.150	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.057	-0.027	13.441	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.991	-0.978	13.084	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.038	-0.008	7.804	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.916	0.939	9.236	-0.263	-0.263	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.884	0.956	4.471	-0.742	-0.567	-0.001	-0.018	-0.155	0.000
101	A	101	PHE	0	0.011	-0.002	7.493	0.302	0.302	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.025	0.016	6.557	-0.170	-0.170	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.015	-0.010	10.447	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.003	0.013	14.038	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.068	-0.079	16.321	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.026	-0.022	19.687	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.048	0.029	22.529	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.055	0.024	24.217	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.035	-0.002	21.965	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.005	-0.002	21.307	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.015	-0.016	25.375	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.050	0.014	28.500	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.903	-0.952	30.634	0.104	0.104	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.841	0.905	29.589	-0.114	-0.114	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.113	-0.036	28.202	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.009	-0.005	33.043	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.026	0.008	35.734	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.042	0.004	37.145	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.012	0.000	34.593	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.031	0.007	28.901	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.950	-0.968	33.599	0.088	0.088	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.044	-0.022	35.300	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.028	-0.005	29.436	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.972	1.001	31.031	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.867	-0.938	31.852	0.108	0.108	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.058	-0.043	22.872	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.005	-0.029	26.639	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.004	0.013	27.719	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.032	-0.019	26.388	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.869	0.933	19.594	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.003	-0.006	23.298	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.017	-0.018	24.862	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.002	0.002	20.803	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.729	-0.824	19.950	0.298	0.298	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.041	-0.013	20.968	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.043	0.036	20.349	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.032	0.004	14.657	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.065	-0.043	18.202	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.870	0.937	19.714	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.966	-0.979	21.812	0.115	0.115	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.093	-0.024	17.184	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.007	-0.013	17.273	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.027	-0.011	12.049	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.855	-0.926	9.227	0.260	0.260	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.008	-0.019	9.502	0.166	0.166	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.011	0.003	10.175	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.035	-0.004	12.061	0.084	0.084	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.029	0.020	14.020	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.049	-0.053	15.877	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.005	-0.001	18.473	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.059	0.038	21.095	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.038	-0.024	24.135	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.010	0.001	21.290	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.012	0.007	24.909	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.916	-0.976	24.721	0.171	0.171	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.971	-0.969	26.260	0.117	0.117	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.952	-0.986	24.691	0.170	0.170	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.048	-0.013	20.181	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.023	-0.021	22.227	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.021	-0.011	19.138	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.065	-0.031	19.706	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.011	-0.008	17.177	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.807	-0.895	21.449	0.117	0.117	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.005	-0.011	17.396	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.005	0.004	18.943	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.725	-0.835	22.297	0.128	0.128	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.882	-0.928	25.453	0.118	0.118	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.026	0.001	26.575	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.040	-0.008	26.262	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.012	-0.013	26.765	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.030	-0.012	26.133	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.038	0.002	21.656	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.036	0.032	21.949	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.004	-0.024	19.467	0.026	0.026	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.003	0.005	18.419	0.041	0.041	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.622	-0.793	17.100	0.274	0.274	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.024	-0.002	16.574	0.034	0.034	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.071	-0.038	14.292	0.066	0.066	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.829	-0.903	12.502	0.558	0.558	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.007	-0.004	12.064	0.026	0.026	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.027	-0.018	9.967	0.031	0.031	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.868	0.932	8.054	-0.436	-0.436	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.911	-0.955	7.042	0.552	0.552	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.006	-0.001	7.894	-0.138	-0.138	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.059	-0.019	2.472	-0.434	-0.395	1.913	-0.308	-1.644	-0.001
186	A	186	MET	0	-0.031	-0.005	3.132	-3.018	-1.875	0.100	-0.494	-0.749	-0.004
187	A	187	THR	0	-0.030	-0.013	5.178	-0.107	-0.078	-0.001	0.000	-0.028	0.000
188	A	188	ASP	-1	-0.848	-0.922	5.503	-0.796	-0.796	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.044	-0.029	7.796	0.107	0.107	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.029	-0.027	8.926	0.086	0.086	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.001	0.024	6.940	0.101	0.101	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.013	-0.009	10.793	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.824	0.930	13.483	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.005	-0.009	14.718	0.052	0.052	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.003	0.010	13.516	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.028	0.020	17.522	0.026	0.026	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.010	0.002	17.808	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.802	0.865	20.672	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.006	-0.020	22.496	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.081	-0.035	24.030	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.880	0.931	25.275	-0.109	-0.109	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.049	0.038	20.611	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.034	0.026	18.877	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.023	0.010	13.762	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.952	0.973	12.067	-0.188	-0.188	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.901	-0.945	14.769	0.091	0.091	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.011	-0.001	17.664	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.016	-0.004	11.394	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.963	-0.980	15.005	0.047	0.047	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.035	-0.032	15.936	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.018	0.000	14.536	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.051	-0.057	14.266	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.973	-0.966	17.379	0.059	0.059	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.008	-0.022	20.636	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.064	0.019	14.865	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.024	-0.017	18.751	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.029	0.007	14.627	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.014	-0.021	17.337	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.021	0.009	18.164	0.005	0.005	0.000	0.000	0.000	0.000

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