FMO DATABASE

FMODB ID: 49G8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2432192.082452
FMO2-HF: Nuclear repulsion	2345021.168208
FMO2-HF: Total energy	-87170.914244
FMO2-MP2: Total energy	-87425.276607

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.
-1.406	2.428	1.722	-1.979	-3.575	0.011

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 : 0.034 / q_NPA : 0.006

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	-0.013	-0.005	2.628	-1.313	2.333	1.725	-1.915	-3.456	0.011
4	A	4	LEU	0	-0.017	-0.022	5.337	-1.126	-1.114	-0.001	-0.006	-0.005	0.000
5	A	5	LYS	1	0.955	0.981	8.715	1.062	1.062	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.741	-0.861	10.595	0.371	0.371	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.093	-0.040	14.200	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.066	0.016	16.524	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.020	-0.009	20.327	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.037	0.032	21.886	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.043	-0.031	23.357	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.004	0.016	27.195	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.935	0.977	29.467	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.052	0.016	33.185	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.048	-0.038	34.922	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.026	-0.011	32.557	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.019	0.006	29.352	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.021	0.007	23.875	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.012	0.004	24.297	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.011	-0.006	19.803	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	0.002	16.153	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.086	-0.018	13.492	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.002	-0.005	11.287	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.018	0.004	9.633	0.130	0.130	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.009	-0.016	5.583	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.050	0.022	4.115	-0.345	-0.313	-0.001	-0.049	0.019	0.000
27	A	27	PHE	0	-0.027	-0.014	4.758	1.354	1.498	-0.001	-0.009	-0.133	0.000
28	A	28	SER	0	0.029	0.024	8.127	-0.251	-0.251	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.002	0.003	11.713	0.163	0.163	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.988	0.974	14.441	0.060	0.060	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.010	-0.009	14.716	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.053	0.011	13.163	0.079	0.079	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.968	0.960	15.152	-0.259	-0.259	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.040	-0.010	11.837	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.007	0.007	15.259	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.013	14.384	0.067	0.067	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.003	-0.017	16.758	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.028	0.013	17.299	0.043	0.043	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.041	-0.023	17.673	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.795	0.891	19.794	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.005	0.001	20.807	0.039	0.039	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.058	0.036	23.062	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.039	0.008	25.081	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.008	0.005	25.730	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.891	0.961	26.544	-0.167	-0.167	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.040	0.013	25.386	0.024	0.024	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.011	-0.010	19.370	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.841	-0.920	23.389	0.173	0.173	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.044	-0.031	21.355	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.014	0.011	22.853	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.018	-0.007	23.150	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.003	0.031	18.444	0.045	0.045	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.028	0.005	19.685	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.016	-0.006	19.758	0.053	0.053	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.031	-0.015	18.569	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.858	-0.948	19.965	0.129	0.129	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.902	-0.959	23.230	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.805	-0.887	24.636	0.135	0.135	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.770	0.888	24.712	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.830	0.926	25.585	-0.172	-0.172	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.056	0.012	26.191	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.038	0.026	27.793	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.031	-0.001	29.394	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.033	-0.004	32.430	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.048	0.014	28.722	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.933	0.969	31.232	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.029	-0.012	32.256	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.911	0.969	31.592	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.034	-0.010	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.034	-0.021	27.548	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.002	0.016	20.477	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.011	-0.017	23.047	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.952	0.970	18.158	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.770	-0.884	19.639	-0.226	-0.226	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.027	-0.017	17.499	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.055	-0.011	17.093	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.954	0.979	17.070	0.232	0.232	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.015	-0.007	10.716	0.099	0.099	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.008	-0.004	13.933	0.063	0.063	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.008	-0.015	16.366	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.014	-0.005	18.456	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.007	0.004	21.163	0.032	0.032	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.006	-0.011	23.136	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.023	-0.003	26.563	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.042	0.027	28.497	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.015	-0.014	32.122	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.039	-0.016	27.343	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.760	-0.894	32.099	0.055	0.055	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.008	-0.008	31.931	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.021	0.013	31.658	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.771	-0.872	28.539	0.104	0.104	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.014	0.017	27.170	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.027	-0.021	23.864	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.022	0.017	17.995	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.036	-0.047	19.624	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.041	0.006	14.255	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.042	0.016	13.076	0.140	0.140	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.859	0.932	8.114	-1.153	-1.153	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.861	0.932	13.105	-0.351	-0.351	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.001	0.007	11.899	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.011	-0.026	12.889	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.084	-0.084	9.833	0.159	0.159	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.065	0.045	14.508	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.894	0.952	16.727	-0.396	-0.396	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.973	0.979	18.279	-0.333	-0.333	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.009	-0.012	16.580	0.028	0.028	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.838	-0.929	19.532	0.433	0.433	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.017	0.026	16.951	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.030	0.026	16.222	0.039	0.039	0.000	0.000	0.000	0.000
110	A	111	HIS	1	0.894	0.925	12.532	-1.009	-1.009	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.029	-0.003	14.507	0.029	0.029	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.747	-0.812	9.651	1.187	1.187	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.000	0.002	4.898	0.020	0.020	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.039	0.008	9.249	-0.409	-0.409	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.024	0.010	9.375	0.361	0.361	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.067	-0.034	9.897	0.023	0.023	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.017	0.015	11.527	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.074	-0.042	14.873	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.002	0.005	17.479	0.029	0.029	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.009	-0.006	20.880	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.039	0.017	23.869	0.023	0.023	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.020	0.004	27.333	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.008	-0.013	30.533	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.005	-0.005	33.185	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.006	0.014	33.869	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.010	-0.010	33.187	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.005	0.000	28.097	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.892	0.954	30.044	0.057	0.057	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.057	0.031	28.621	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.040	-0.011	26.467	0.009	0.009	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.015	-0.003	29.773	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.005	-0.007	27.809	0.010	0.010	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.008	-0.015	31.052	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.031	0.021	32.502	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.028	0.004	31.985	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.020	-0.005	34.303	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.024	0.018	34.657	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.004	-0.001	37.178	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.025	0.001	40.296	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.965	0.971	42.688	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.027	0.002	36.758	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.015	-0.005	37.387	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.055	-0.028	38.723	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.042	0.023	38.964	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.003	0.003	38.783	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.007	0.015	33.564	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.004	-0.003	34.626	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.001	0.006	32.697	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.008	0.013	29.878	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.042	-0.004	29.476	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	CYS	0	-0.074	-0.027	24.833	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.005	0.013	29.627	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.027	-0.015	26.398	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.930	0.954	29.610	0.030	0.030	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.831	-0.922	31.985	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.027	-0.007	26.102	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.022	0.037	29.336	0.017	0.017	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.027	0.005	25.610	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.822	-0.912	23.457	0.044	0.044	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.009	-0.006	19.600	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.014	-0.019	22.215	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.029	-0.022	16.471	0.014	0.014	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.015	0.004	19.776	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.032	0.002	17.761	0.017	0.017	0.000	0.000	0.000	0.000
165	A	166	TRP	0	-0.029	-0.033	19.791	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.058	0.007	21.051	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.023	-0.019	20.874	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.021	0.006	16.998	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.089	-0.039	15.887	0.035	0.035	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.064	0.053	17.813	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.015	-0.034	18.837	0.014	0.014	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.001	0.007	21.592	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.034	0.028	24.073	0.024	0.024	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.047	-0.017	21.980	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	176	HIS	0	0.006	0.006	23.756	0.032	0.032	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.011	0.001	21.926	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.026	-0.005	24.570	0.025	0.025	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.020	0.008	25.682	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.004	0.004	26.531	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.024	-0.012	28.350	0.012	0.012	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.013	0.001	31.863	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.018	-0.022	33.491	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.047	0.017	36.666	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.000	-0.002	37.495	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.027	0.022	36.469	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.078	-0.030	33.416	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.024	0.005	29.289	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.015	-0.026	31.234	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.008	0.017	24.938	0.011	0.011	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.032	0.012	29.502	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.021	-0.009	24.267	0.010	0.010	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.042	0.009	27.026	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.016	0.017	25.935	0.009	0.009	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.018	-0.017	28.023	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.020	-0.008	28.739	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.059	0.018	30.954	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.020	0.009	34.049	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.017	-0.013	37.178	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.017	0.015	34.133	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.025	-0.001	34.680	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.012	-0.013	35.213	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.024	0.004	34.092	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.039	-0.008	29.602	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.009	0.003	29.439	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	TYR	0	0.034	0.006	27.628	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.001	0.001	25.656	0.010	0.010	0.000	0.000	0.000	0.000
207	A	209	ASN	0	0.033	0.013	20.887	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.013	-0.004	21.831	0.015	0.015	0.000	0.000	0.000	0.000
209	A	211	ASN	0	-0.004	-0.013	17.635	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.035	0.020	21.400	0.013	0.013	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.982	0.967	15.039	0.344	0.344	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.003	0.018	21.056	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.007	0.022	23.969	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.039	-0.030	23.381	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.014	-0.013	24.516	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.933	0.956	18.644	0.395	0.395	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.016	-0.007	24.226	0.006	0.006	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.803	-0.865	24.069	-0.242	-0.242	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.841	0.916	26.751	0.112	0.112	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.965	0.985	29.202	0.122	0.122	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.039	-0.020	30.253	0.008	0.008	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.928	-0.965	32.728	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.016	0.010	35.938	0.006	0.006	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.928	0.968	38.573	0.045	0.045	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.001	-0.015	41.805	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	CYS	0	0.033	0.035	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000

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