FMO DATABASE

FMODB ID: 85ZKY

Calculation Name: 3EDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EDM

Chain ID: A

ChEMBL ID:

UniProt ID: A9CEK0

Base Structure: X-ray

Registration Date: 2023-09-20

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2442524.492734
FMO2-HF: Nuclear repulsion	2361327.112323
FMO2-HF: Total energy	-81197.38041
FMO2-MP2: Total energy	-81433.706886

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:2:GLN)

Summations of interaction energy for fragment #1(A:2: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.
-5.551	-2.332	7.799	-4.93	-6.09	-0.046

Interaction energy analysis for fragmet #1(A:2: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 : -0.010

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	4	PHE	0	-0.003	-0.007	3.153	-0.547	1.556	0.004	-0.958	-1.149	0.000
4	A	5	THR	0	-0.006	-0.014	2.317	-0.258	0.887	1.472	-0.988	-1.629	-0.006
5	A	6	ASN	0	-0.079	-0.033	4.492	0.694	0.752	-0.001	-0.018	-0.040	0.000
6	A	7	ARG	1	0.809	0.885	7.609	0.312	0.312	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.004	-0.004	9.489	-0.238	-0.238	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.044	-0.016	9.600	0.109	0.109	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.021	0.012	12.822	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.010	-0.009	14.025	0.062	0.062	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.043	0.024	16.716	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.038	-0.002	20.469	0.034	0.034	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.013	0.004	18.416	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.001	0.003	20.286	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.822	0.928	22.343	0.163	0.163	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.757	-0.848	21.061	-0.305	-0.305	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.033	0.013	17.501	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.038	0.017	17.170	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.776	0.847	16.422	0.322	0.322	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.010	0.013	15.105	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.057	-0.031	12.806	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.006	0.000	11.515	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.034	0.017	11.265	-0.152	-0.152	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.864	0.928	7.481	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.002	-0.016	7.062	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.011	0.012	6.260	-0.600	-0.600	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.015	-0.009	6.246	-0.424	-0.424	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.784	-0.851	2.373	-0.127	0.418	0.723	-0.309	-0.959	0.000
29	A	30	GLY	0	0.018	0.004	2.062	-6.985	-7.707	5.602	-2.624	-2.257	-0.040
30	A	31	ALA	0	0.003	0.008	4.361	0.765	0.855	-0.001	-0.033	-0.056	0.000
31	A	32	ASN	0	-0.015	0.005	7.457	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.009	-0.001	9.962	0.172	0.172	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.013	0.009	12.403	0.057	0.057	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.034	-0.012	15.760	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.024	0.007	17.915	0.014	0.014	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.001	-0.011	21.641	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.027	-0.017	24.236	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.015	0.009	27.699	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.036	0.009	29.586	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.003	0.004	25.024	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.851	-0.924	24.290	-0.249	-0.249	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.000	0.012	22.065	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.025	0.005	19.870	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.006	0.006	19.950	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.007	-0.016	19.171	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.007	-0.011	16.031	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.017	-0.009	15.825	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.012	0.014	17.086	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.821	-0.905	14.620	-0.698	-0.698	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.041	-0.021	11.906	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.815	-0.886	13.140	-0.797	-0.797	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.759	0.863	15.538	0.633	0.633	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.068	-0.024	8.808	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.023	-0.005	10.952	-0.192	-0.192	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.829	0.903	7.952	1.922	1.922	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.012	-0.022	12.889	0.056	0.056	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.008	-0.002	14.642	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.041	-0.023	15.549	0.052	0.052	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.017	0.013	18.372	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.033	-0.015	20.458	0.024	0.024	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.859	0.923	23.475	0.177	0.177	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.022	-0.008	25.295	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.859	-0.896	26.893	-0.135	-0.135	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.042	-0.027	23.448	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.042	-0.037	27.990	0.012	0.012	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.022	-0.021	31.366	0.017	0.017	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.040	0.009	30.882	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.070	0.039	30.770	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.777	-0.856	28.960	-0.167	-0.167	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.023	-0.008	25.741	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.865	-0.937	26.167	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.007	0.015	27.647	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.002	-0.008	23.263	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.015	-0.017	21.442	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.065	-0.031	23.423	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.076	0.034	23.467	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.049	-0.030	18.920	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.018	-0.007	18.773	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.909	-0.957	20.358	-0.211	-0.211	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.850	0.950	16.968	0.584	0.584	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.033	-0.036	14.526	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.009	0.018	15.836	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.915	-0.968	16.542	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.016	-0.017	15.930	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.076	0.032	12.193	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.021	0.011	13.830	0.083	0.083	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.049	-0.010	14.681	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.015	0.004	13.504	0.050	0.050	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.026	0.032	16.892	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.011	-0.017	18.283	0.031	0.031	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.015	0.004	21.317	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.026	0.019	24.605	0.017	0.017	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.064	-0.042	27.457	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.003	0.000	29.214	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.005	0.016	31.906	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.009	-0.004	34.308	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.841	0.921	33.786	0.063	0.063	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.905	0.945	39.217	0.051	0.051	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.043	-0.053	42.113	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.026	-0.012	44.773	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.003	0.006	45.933	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.827	-0.881	45.505	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.092	-0.021	41.373	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.801	-0.882	44.656	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.852	-0.936	43.902	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.002	0.010	42.582	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.009	-0.005	38.215	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.008	-0.008	38.943	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	HIS	0	-0.002	-0.023	38.152	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.002	0.014	35.971	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.025	-0.013	33.920	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.021	0.004	33.213	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.824	-0.898	32.816	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.029	-0.019	29.124	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.066	-0.040	28.529	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.009	0.014	28.372	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.010	-0.015	29.775	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.008	-0.013	27.430	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.046	-0.008	23.736	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.011	0.004	26.369	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.020	0.012	28.606	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.022	-0.025	23.142	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.019	0.010	23.928	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.869	0.935	24.959	0.074	0.074	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.028	-0.029	25.966	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.000	0.002	21.072	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.025	0.009	22.670	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.048	-0.030	23.873	0.014	0.014	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.899	0.960	21.554	0.165	0.165	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.041	0.000	17.566	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.036	0.036	16.158	0.032	0.032	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.933	0.954	18.139	-0.255	-0.255	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.013	-0.004	16.359	0.027	0.027	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.017	0.018	15.326	0.022	0.022	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.011	-0.008	14.429	0.044	0.044	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.009	0.004	16.209	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.040	-0.016	14.998	0.045	0.045	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.004	-0.009	18.227	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.066	0.014	20.013	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.010	-0.009	22.929	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.033	-0.037	25.386	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.077	0.028	26.289	0.013	0.013	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.021	0.025	29.862	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.015	-0.010	30.896	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.736	0.840	26.876	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.875	-0.944	33.012	0.008	0.008	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.016	0.024	35.459	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.038	-0.028	35.048	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.010	0.013	35.705	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.008	-0.023	37.543	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.011	0.013	39.170	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.018	0.006	35.043	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.055	0.037	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.074	0.051	37.367	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.016	0.011	27.997	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.023	0.023	32.505	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.012	-0.007	33.310	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.042	-0.034	31.800	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.804	0.916	26.547	0.065	0.065	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.095	0.053	29.357	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.021	0.000	31.703	0.009	0.009	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.003	0.002	25.589	0.007	0.007	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.023	0.010	27.285	0.016	0.016	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.045	-0.028	28.346	0.017	0.017	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.035	0.007	25.988	0.009	0.009	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.021	-0.010	23.590	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.909	0.939	26.300	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.019	0.000	28.487	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.065	0.027	24.780	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.001	0.001	25.059	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.868	0.934	26.006	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.974	-0.964	28.805	0.035	0.035	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.011	0.000	23.935	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.020	0.042	23.959	0.010	0.010	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.032	-0.031	23.371	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.826	0.917	21.611	0.013	0.013	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.001	-0.006	19.801	0.006	0.006	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.831	0.936	13.024	-0.306	-0.306	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.008	-0.001	19.838	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.013	-0.024	17.992	0.031	0.031	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.023	0.020	20.771	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.011	0.013	17.737	0.031	0.031	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.054	-0.032	20.827	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.020	0.016	21.698	0.011	0.011	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.028	0.032	24.270	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.082	-0.051	27.032	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.007	0.017	24.619	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.026	-0.043	28.624	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.062	-0.028	31.987	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	213	ARG	1	0.991	0.994	21.333	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.852	-0.900	25.533	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	215	GLY	0	-0.007	-0.002	21.188	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	216	SER	0	-0.015	-0.046	19.198	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	217	SER	0	0.000	-0.041	18.827	0.028	0.028	0.000	0.000	0.000	0.000
195	A	218	GLU	-1	-0.760	-0.864	14.846	-0.411	-0.411	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.857	-0.895	14.291	-0.120	-0.120	0.000	0.000	0.000	0.000
197	A	220	VAL	0	-0.021	-0.015	15.668	0.047	0.047	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.032	0.010	13.070	0.028	0.028	0.000	0.000	0.000	0.000
199	A	222	GLY	0	-0.003	0.003	11.259	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	223	LEU	0	-0.030	-0.007	12.005	0.107	0.107	0.000	0.000	0.000	0.000
201	A	224	VAL	0	-0.005	-0.018	13.378	0.055	0.055	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.025	0.009	8.474	0.008	0.008	0.000	0.000	0.000	0.000
203	A	226	PHE	0	-0.035	-0.015	9.937	0.080	0.080	0.000	0.000	0.000	0.000
204	A	227	LEU	0	-0.006	0.005	11.847	0.069	0.069	0.000	0.000	0.000	0.000
205	A	228	ALA	0	0.015	0.006	11.014	0.020	0.020	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.041	-0.024	8.256	0.049	0.049	0.000	0.000	0.000	0.000
207	A	230	ASP	-1	-0.763	-0.856	8.511	0.735	0.735	0.000	0.000	0.000	0.000
208	A	231	ASP	-1	-0.875	-0.927	8.183	2.066	2.066	0.000	0.000	0.000	0.000
209	A	232	ALA	0	-0.027	-0.007	10.957	-0.113	-0.113	0.000	0.000	0.000	0.000
210	A	233	ALA	0	-0.013	-0.013	13.301	-0.125	-0.125	0.000	0.000	0.000	0.000
211	A	234	TYR	0	-0.039	-0.023	14.912	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	235	VAL	0	-0.033	-0.001	17.104	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	236	THR	0	0.043	0.018	18.933	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	237	GLY	0	0.007	0.004	21.777	0.008	0.008	0.000	0.000	0.000	0.000
215	A	238	ALA	0	-0.027	0.000	21.718	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	239	CYS	0	-0.061	-0.049	23.126	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	240	TYR	0	0.029	0.025	18.724	0.021	0.021	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.792	-0.875	21.915	0.060	0.060	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.019	-0.013	18.678	0.019	0.019	0.000	0.000	0.000	0.000
220	A	243	ASN	0	0.025	0.013	22.708	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	244	GLY	0	0.067	0.035	23.513	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	245	GLY	0	-0.056	-0.027	23.538	0.014	0.014	0.000	0.000	0.000	0.000
223	A	246	VAL	0	0.013	0.000	21.303	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	247	LEU	0	-0.028	-0.011	24.179	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	248	PHE	0	0.046	0.037	27.978	0.009	0.009	0.000	0.000	0.000	0.000
226	A	249	SER	0	0.023	0.017	31.058	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)