FMO DATABASE

FMODB ID: 52G8Z

Calculation Name: 3AAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AAZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2433704.164068
FMO2-HF: Nuclear repulsion	2346531.700298
FMO2-HF: Total energy	-87172.463769
FMO2-MP2: Total energy	-87426.68343

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:GLN)

Summations of interaction energy for fragment #1(A:1: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.
-0.699	3.867	0.549	-2.117	-2.998	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.032

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	THR	0	0.017	0.008	2.518	-1.696	2.716	0.552	-2.064	-2.900	0.008
4	A	4	LEU	0	-0.032	-0.023	5.272	-0.818	-0.805	-0.001	-0.003	-0.009	0.000
5	A	5	LYS	1	0.892	0.946	8.962	0.898	0.898	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.745	-0.863	11.202	0.091	0.091	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.071	-0.035	14.985	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.047	0.014	17.382	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	0.003	21.189	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.011	0.017	22.582	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.048	-0.031	24.063	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.002	0.013	27.908	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.894	0.949	30.234	0.080	0.080	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.043	0.006	33.965	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.029	-0.023	35.611	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.032	-0.010	33.249	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.018	0.003	29.577	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.016	0.006	24.564	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.011	0.002	24.449	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.022	-0.007	20.104	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.005	-0.006	16.481	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.062	-0.005	13.551	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.005	0.007	11.116	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.033	0.012	9.100	0.064	0.064	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.018	-0.017	5.521	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.060	0.027	4.314	-0.500	-0.477	-0.001	-0.043	0.021	0.000
27	A	27	PHE	0	-0.019	-0.018	4.981	0.651	0.769	-0.001	-0.007	-0.110	0.000
28	A	28	SER	0	0.016	0.020	7.867	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.007	0.003	11.590	0.178	0.178	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.996	0.989	14.302	0.501	0.501	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.044	-0.032	14.206	0.083	0.083	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.037	0.002	12.816	0.066	0.066	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.963	0.970	14.821	0.270	0.270	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.041	-0.007	11.818	0.053	0.053	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.003	0.013	15.273	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.018	-0.016	14.491	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.013	-0.012	16.839	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.017	0.009	17.558	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.048	-0.028	17.519	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.806	0.895	20.256	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.007	-0.002	20.916	0.048	0.048	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.056	0.034	23.412	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.034	0.009	25.342	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.006	0.005	25.948	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.895	0.960	26.798	-0.144	-0.144	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.044	0.019	25.629	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.006	-0.005	19.821	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.788	-0.883	23.704	0.088	0.088	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.044	-0.030	21.476	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.019	0.012	23.179	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.017	-0.002	23.232	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.019	0.022	18.460	0.035	0.035	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.021	0.007	19.713	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	0.005	19.778	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.037	0.006	18.542	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.856	-0.939	19.978	-0.148	-0.148	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.826	-0.885	23.252	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.746	-0.817	24.651	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.770	0.852	24.731	0.140	0.140	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.772	0.868	25.638	0.024	0.024	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.055	0.008	26.271	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.025	0.028	27.846	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.037	0.006	29.464	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.044	-0.017	32.335	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.036	0.006	29.251	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.935	0.968	31.314	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.027	-0.003	32.348	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.847	0.912	31.860	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.025	-0.011	26.678	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.036	-0.024	27.071	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.006	0.009	20.580	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.009	-0.016	22.741	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.860	0.912	18.425	0.264	0.264	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.719	-0.834	19.214	-0.500	-0.500	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.035	-0.026	17.556	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.063	-0.025	17.324	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.878	0.921	16.824	0.477	0.477	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.032	-0.015	10.783	0.103	0.103	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.021	-0.003	13.522	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.002	-0.002	15.905	0.040	0.040	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.029	-0.016	17.923	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.000	0.005	20.744	0.030	0.030	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.002	-0.005	23.085	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.032	-0.010	26.533	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.036	0.014	28.764	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.009	0.002	32.371	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.035	-0.013	27.967	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.744	-0.870	32.579	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.026	0.003	32.406	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.031	-0.009	32.082	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.777	-0.853	28.999	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.028	0.000	27.632	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.033	-0.024	24.275	0.019	0.019	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.012	0.011	18.328	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.030	-0.037	20.088	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.023	-0.009	14.944	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.034	0.013	13.144	0.115	0.115	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.835	0.903	8.139	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.864	0.936	13.164	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.010	0.014	11.914	-0.112	-0.112	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.024	-0.034	12.904	0.054	0.054	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.072	-0.070	10.135	0.060	0.060	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.074	0.047	14.513	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.913	0.952	16.727	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.995	1.005	18.275	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.001	-0.018	16.644	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.883	-0.954	19.536	0.173	0.173	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.031	0.032	16.625	0.014	0.014	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.025	0.019	16.235	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	HIS	1	0.901	0.946	12.413	-0.658	-0.658	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.032	-0.004	14.526	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.751	-0.807	9.689	0.485	0.485	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.001	-0.003	4.817	-0.426	-0.426	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.047	0.010	9.276	-0.413	-0.413	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.027	0.015	9.788	0.287	0.287	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.030	-0.011	10.474	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.014	0.011	11.889	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.051	-0.032	15.444	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.001	0.008	18.124	0.021	0.021	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.015	-0.015	21.463	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.042	0.019	24.526	0.029	0.029	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.012	0.004	27.959	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.025	-0.001	31.205	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.029	0.003	33.840	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.002	0.029	34.443	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.007	-0.013	33.839	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.005	-0.002	28.478	0.012	0.012	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.843	0.921	30.583	0.038	0.038	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.051	0.031	29.070	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.018	-0.006	26.777	0.008	0.008	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.042	-0.012	30.105	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.017	-0.001	27.957	0.010	0.010	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.006	-0.006	31.196	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.031	0.021	32.509	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.027	0.003	31.811	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.025	-0.001	34.121	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.029	0.022	34.331	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.009	-0.012	36.897	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.021	0.001	39.953	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.963	0.974	42.367	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.004	0.020	36.598	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.005	-0.015	37.030	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.019	-0.013	38.209	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.019	0.012	38.463	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.015	0.008	38.200	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.002	0.011	32.978	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.007	-0.004	34.151	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.001	0.009	32.340	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.007	0.008	29.260	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.047	0.003	29.294	0.015	0.015	0.000	0.000	0.000	0.000
151	A	152	CYS	0	-0.094	-0.032	24.720	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.021	0.024	29.610	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.029	-0.022	26.565	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.927	0.934	29.763	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.827	-0.894	32.270	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.005	-0.008	26.313	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.038	0.044	29.833	0.015	0.015	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.031	0.006	26.246	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.776	-0.881	23.906	0.066	0.066	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.017	-0.008	20.037	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.015	-0.021	22.537	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.033	-0.015	16.833	0.019	0.019	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.029	-0.003	19.969	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.048	-0.008	17.688	0.028	0.028	0.000	0.000	0.000	0.000
165	A	166	TRP	0	-0.016	-0.030	19.680	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.054	0.006	20.746	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.018	-0.011	20.744	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.032	0.011	16.758	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.093	-0.042	15.512	0.033	0.033	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.034	0.045	17.359	0.023	0.023	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.008	-0.028	18.323	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.009	0.011	21.110	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.038	0.031	23.515	0.020	0.020	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.046	-0.018	21.546	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	HIS	0	0.006	0.007	23.445	0.035	0.035	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.014	0.009	22.080	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.018	-0.001	24.513	0.025	0.025	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.021	0.003	25.797	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.004	0.003	26.711	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.021	-0.008	28.545	0.008	0.008	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.010	-0.002	32.090	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.015	-0.015	33.814	0.009	0.009	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.073	0.029	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.030	-0.016	38.096	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.022	0.019	36.894	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.087	-0.033	33.839	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.017	0.001	29.543	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.015	-0.026	31.422	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.010	0.019	24.941	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.016	0.008	29.571	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.017	-0.015	24.165	0.013	0.013	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.043	0.006	26.879	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.010	0.014	25.585	0.018	0.018	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.018	-0.014	27.694	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.026	-0.013	28.298	0.012	0.012	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.068	0.022	30.298	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.025	0.010	33.495	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.058	-0.027	36.673	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.057	0.025	33.048	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.037	-0.021	34.245	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.011	-0.004	34.801	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.012	0.004	34.104	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.030	0.001	28.810	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.003	0.009	28.999	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	TYR	0	0.027	0.000	27.398	0.009	0.009	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.004	-0.002	25.447	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	ASN	0	0.056	0.024	20.837	0.006	0.006	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.019	-0.006	21.886	0.019	0.019	0.000	0.000	0.000	0.000
209	A	211	ASN	0	-0.020	-0.017	18.161	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.036	0.042	21.697	0.012	0.012	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.984	0.971	16.712	0.315	0.315	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.005	0.017	21.601	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.010	-0.030	24.582	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.067	-0.038	23.976	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	217	THR	0	0.007	0.021	25.018	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.943	0.959	18.995	0.279	0.279	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.012	-0.008	24.531	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.829	-0.887	24.038	-0.127	-0.127	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.829	0.907	26.808	0.041	0.041	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.877	0.928	29.124	0.039	0.039	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.028	-0.015	30.078	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.849	-0.913	32.567	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.023	0.015	35.726	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.940	0.970	38.319	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.005	-0.017	41.626	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	CYS	0	0.023	0.029	44.401	-0.003	-0.003	0.000	0.000	0.000	0.000

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