FMO DATABASE

FMODB ID: RY8M8

Calculation Name: 2AHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AHE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y696

Base Structure: X-ray

Registration Date: 2023-09-27

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2814571.8689
FMO2-HF: Nuclear repulsion	2723992.03464
FMO2-HF: Total energy	-90579.83426
FMO2-MP2: Total energy	-90844.426835

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:16:GLU)

Summations of interaction energy for fragment #1(A:16:GLU)

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.
-142.917	-150.554	47.592	-20.884	-19.073	0.24

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.751 / q_NPA : -0.853

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	18	LEU	0	0.034	0.018	3.457	2.627	5.103	0.043	-1.292	-1.227	0.004
4	A	19	ILE	0	-0.007	-0.013	5.308	-2.928	-2.928	0.000	0.000	0.000	0.000
5	A	20	GLU	-1	-0.836	-0.878	7.714	20.336	20.336	0.000	0.000	0.000	0.000
6	A	21	LEU	0	-0.036	-0.014	11.210	-1.051	-1.051	0.000	0.000	0.000	0.000
7	A	22	PHE	0	0.001	0.009	13.538	-0.746	-0.746	0.000	0.000	0.000	0.000
8	A	23	VAL	0	0.015	-0.016	17.052	-0.411	-0.411	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.904	0.946	19.723	-11.889	-11.889	0.000	0.000	0.000	0.000
10	A	25	ALA	0	0.035	0.029	23.218	0.274	0.274	0.000	0.000	0.000	0.000
11	A	26	GLY	0	-0.003	-0.014	24.829	-0.347	-0.347	0.000	0.000	0.000	0.000
12	A	27	SER	0	-0.142	-0.104	27.365	-0.250	-0.250	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.800	-0.872	27.945	11.033	11.033	0.000	0.000	0.000	0.000
14	A	29	GLY	0	-0.076	-0.039	28.355	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	30	GLU	-1	-0.916	-0.955	24.957	12.107	12.107	0.000	0.000	0.000	0.000
16	A	31	SER	0	-0.071	-0.054	23.325	0.759	0.759	0.000	0.000	0.000	0.000
17	A	32	ILE	0	0.043	0.013	18.093	0.055	0.055	0.000	0.000	0.000	0.000
18	A	33	GLY	0	0.028	0.017	22.501	-0.474	-0.474	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.039	-0.026	24.145	0.630	0.630	0.000	0.000	0.000	0.000
20	A	35	CYS	0	-0.025	-0.008	23.152	-0.174	-0.174	0.000	0.000	0.000	0.000
21	A	36	PRO	0	0.033	0.026	22.754	0.574	0.574	0.000	0.000	0.000	0.000
22	A	37	PHE	0	0.002	-0.012	21.538	0.443	0.443	0.000	0.000	0.000	0.000
23	A	38	SER	0	0.088	0.004	18.864	0.712	0.712	0.000	0.000	0.000	0.000
24	A	39	GLN	0	-0.028	-0.020	17.527	0.352	0.352	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.862	0.915	17.375	-14.546	-14.546	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.004	-0.009	14.601	0.942	0.942	0.000	0.000	0.000	0.000
27	A	42	PHE	0	0.048	0.023	12.843	1.669	1.669	0.000	0.000	0.000	0.000
28	A	43	MET	0	-0.034	-0.014	12.634	1.283	1.283	0.000	0.000	0.000	0.000
29	A	44	ILE	0	-0.004	0.003	11.787	1.242	1.242	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.002	0.003	8.115	2.035	2.035	0.000	0.000	0.000	0.000
31	A	46	TRP	0	0.014	0.004	8.146	3.961	3.961	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.039	-0.033	9.545	1.851	1.851	0.000	0.000	0.000	0.000
33	A	48	LYS	1	0.703	0.833	6.956	-30.719	-30.719	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.009	0.009	6.377	4.622	4.622	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.069	-0.012	2.507	4.672	7.385	3.462	-2.536	-3.639	0.029
36	A	51	VAL	0	0.000	-0.014	1.896	-26.212	-28.027	7.498	-2.040	-3.642	0.037
37	A	52	PHE	0	-0.045	-0.025	4.000	-3.701	-3.479	0.002	-0.077	-0.148	0.001
38	A	53	SER	0	0.024	0.023	7.384	-0.934	-0.934	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.020	-0.027	10.909	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	55	THR	0	0.002	-0.012	14.180	-0.848	-0.848	0.000	0.000	0.000	0.000
41	A	56	THR	0	-0.055	-0.029	17.449	0.071	0.071	0.000	0.000	0.000	0.000
42	A	57	VAL	0	0.008	0.000	20.734	-0.364	-0.364	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.775	-0.878	23.365	10.189	10.189	0.000	0.000	0.000	0.000
44	A	59	LEU	0	-0.032	-0.037	25.512	-0.207	-0.207	0.000	0.000	0.000	0.000
45	A	60	LYS	1	0.854	0.921	28.723	-10.332	-10.332	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.885	0.942	29.720	-10.363	-10.363	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.883	0.972	24.300	-11.774	-11.774	0.000	0.000	0.000	0.000
48	A	63	PRO	0	0.048	0.031	24.256	-0.362	-0.362	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.018	-0.001	26.066	0.198	0.198	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.872	-0.944	22.244	12.473	12.473	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.060	0.023	19.881	0.298	0.298	0.000	0.000	0.000	0.000
52	A	67	GLN	0	-0.013	-0.001	22.879	0.435	0.435	0.000	0.000	0.000	0.000
53	A	68	ASN	0	-0.025	-0.022	24.531	-0.307	-0.307	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.008	0.017	17.084	0.011	0.011	0.000	0.000	0.000	0.000
55	A	70	ALA	0	-0.003	-0.004	20.242	0.291	0.291	0.000	0.000	0.000	0.000
56	A	71	PRO	0	0.005	0.008	22.303	-0.257	-0.257	0.000	0.000	0.000	0.000
57	A	72	GLY	0	-0.040	-0.032	26.083	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	73	THR	0	-0.016	0.001	21.408	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	74	HIS	0	-0.042	-0.026	24.159	-0.180	-0.180	0.000	0.000	0.000	0.000
60	A	75	PRO	0	-0.009	0.033	21.017	0.358	0.358	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.089	-0.058	18.057	-0.660	-0.660	0.000	0.000	0.000	0.000
62	A	77	PHE	0	-0.026	-0.025	17.007	-0.456	-0.456	0.000	0.000	0.000	0.000
63	A	78	ILE	0	0.029	0.011	10.601	0.500	0.500	0.000	0.000	0.000	0.000
64	A	79	THR	0	0.006	0.007	12.433	-0.903	-0.903	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.041	0.008	6.856	1.900	1.900	0.000	0.000	0.000	0.000
66	A	81	ASN	0	0.002	-0.014	6.683	-0.275	-0.275	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.002	-0.007	9.541	-0.998	-0.998	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.835	-0.879	12.717	16.483	16.483	0.000	0.000	0.000	0.000
69	A	84	VAL	0	0.008	0.003	13.791	1.144	1.144	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.805	0.905	12.891	-19.379	-19.379	0.000	0.000	0.000	0.000
71	A	86	THR	0	0.042	0.000	16.363	0.119	0.119	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.856	-0.929	19.185	13.773	13.773	0.000	0.000	0.000	0.000
73	A	88	VAL	0	0.026	0.003	18.681	0.608	0.608	0.000	0.000	0.000	0.000
74	A	89	ASN	0	0.009	-0.008	18.466	0.886	0.886	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.812	0.900	18.973	-13.826	-13.826	0.000	0.000	0.000	0.000
76	A	91	ILE	0	-0.006	0.008	13.519	0.771	0.771	0.000	0.000	0.000	0.000
77	A	92	GLU	-1	-0.827	-0.914	14.095	18.563	18.563	0.000	0.000	0.000	0.000
78	A	93	GLU	-1	-0.845	-0.903	14.973	16.107	16.107	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.029	0.019	10.442	0.843	0.843	0.000	0.000	0.000	0.000
80	A	95	LEU	0	0.016	0.002	8.883	1.674	1.674	0.000	0.000	0.000	0.000
81	A	96	GLU	-1	-0.746	-0.840	10.688	25.765	25.765	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.978	-0.978	12.569	20.072	20.072	0.000	0.000	0.000	0.000
83	A	98	VAL	0	-0.017	-0.011	7.635	0.661	0.661	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.030	0.002	5.269	2.937	2.937	0.000	0.000	0.000	0.000
85	A	100	CYS	0	-0.025	-0.007	8.112	-1.325	-1.325	0.000	0.000	0.000	0.000
86	A	101	PRO	0	0.004	0.016	9.264	2.492	2.492	0.000	0.000	0.000	0.000
87	A	102	PRO	0	-0.022	-0.034	11.152	-0.932	-0.932	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.815	0.904	1.759	-125.889	-129.850	16.756	-7.595	-5.201	0.091
89	A	104	TYR	0	0.000	-0.017	1.634	-23.397	-30.669	19.831	-7.344	-5.216	0.078
90	A	105	LEU	0	0.023	0.013	7.746	-4.484	-4.484	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.974	0.993	11.085	-16.638	-16.638	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.008	-0.012	11.855	-1.045	-1.045	0.000	0.000	0.000	0.000
93	A	108	SER	0	-0.075	-0.073	15.144	-1.511	-1.511	0.000	0.000	0.000	0.000
94	A	109	PRO	0	-0.069	-0.027	18.303	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.845	0.919	20.584	-15.439	-15.439	0.000	0.000	0.000	0.000
96	A	111	HIS	0	-0.014	-0.017	23.526	-0.832	-0.832	0.000	0.000	0.000	0.000
97	A	112	PRO	0	0.010	0.001	26.232	0.256	0.256	0.000	0.000	0.000	0.000
98	A	113	GLU	-1	-0.847	-0.934	27.483	10.283	10.283	0.000	0.000	0.000	0.000
99	A	114	SER	0	-0.062	-0.050	25.075	-0.288	-0.288	0.000	0.000	0.000	0.000
100	A	115	ASN	0	-0.032	-0.016	23.296	0.723	0.723	0.000	0.000	0.000	0.000
101	A	116	THR	0	-0.012	0.001	25.991	0.027	0.027	0.000	0.000	0.000	0.000
102	A	117	ALA	0	0.042	0.030	28.864	-0.372	-0.372	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.014	-0.007	29.129	0.341	0.341	0.000	0.000	0.000	0.000
104	A	119	MET	0	-0.026	-0.007	26.226	0.040	0.040	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.855	-0.919	30.706	9.191	9.191	0.000	0.000	0.000	0.000
106	A	121	ILE	0	0.004	0.007	31.977	-0.299	-0.299	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.029	0.015	30.090	-0.256	-0.256	0.000	0.000	0.000	0.000
108	A	123	ALA	0	0.039	0.024	33.038	-0.220	-0.220	0.000	0.000	0.000	0.000
109	A	124	LYS	1	0.927	0.970	35.885	-8.248	-8.248	0.000	0.000	0.000	0.000
110	A	125	PHE	0	0.057	0.032	33.028	-0.254	-0.254	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.007	-0.010	34.868	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	127	ALA	0	-0.029	-0.020	37.193	-0.184	-0.184	0.000	0.000	0.000	0.000
113	A	128	TYR	0	-0.062	-0.062	39.811	-0.146	-0.146	0.000	0.000	0.000	0.000
114	A	129	ILE	0	0.006	0.007	37.189	-0.202	-0.202	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.953	0.976	38.167	-8.356	-8.356	0.000	0.000	0.000	0.000
116	A	131	ASN	0	-0.034	-0.015	41.863	-0.248	-0.248	0.000	0.000	0.000	0.000
117	A	132	SER	0	0.025	0.004	45.329	0.021	0.021	0.000	0.000	0.000	0.000
118	A	133	ARG	1	0.852	0.899	48.092	-6.113	-6.113	0.000	0.000	0.000	0.000
119	A	134	PRO	0	0.052	0.019	50.330	0.107	0.107	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.803	-0.876	51.839	6.007	6.007	0.000	0.000	0.000	0.000
121	A	136	ALA	0	0.001	0.007	49.141	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	137	ASN	0	0.001	-0.002	46.438	0.216	0.216	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.821	-0.918	46.982	6.735	6.735	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.030	0.017	47.813	0.094	0.094	0.000	0.000	0.000	0.000
125	A	140	LEU	0	-0.052	-0.031	43.707	0.158	0.158	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.828	-0.886	43.145	7.407	7.407	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.897	0.946	43.192	-6.782	-6.782	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.043	-0.015	43.134	0.095	0.095	0.000	0.000	0.000	0.000
129	A	144	LEU	0	0.011	0.003	36.647	0.191	0.191	0.000	0.000	0.000	0.000
130	A	145	LEU	0	0.041	0.017	39.061	0.209	0.209	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.978	0.995	40.449	-7.264	-7.264	0.000	0.000	0.000	0.000
132	A	147	THR	0	-0.082	-0.044	36.407	0.104	0.104	0.000	0.000	0.000	0.000
133	A	148	LEU	0	0.016	0.000	34.543	0.233	0.233	0.000	0.000	0.000	0.000
134	A	149	GLN	0	-0.044	-0.039	36.451	0.077	0.077	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.904	0.955	36.593	-8.660	-8.660	0.000	0.000	0.000	0.000
136	A	151	LEU	0	-0.016	0.002	30.056	0.142	0.142	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.806	-0.907	33.467	9.275	9.275	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.827	-0.917	35.507	8.268	8.268	0.000	0.000	0.000	0.000
139	A	154	TYR	0	-0.023	-0.007	28.028	-0.097	-0.097	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.014	-0.001	28.692	0.194	0.194	0.000	0.000	0.000	0.000
141	A	156	ASN	0	0.007	0.007	32.180	0.350	0.350	0.000	0.000	0.000	0.000
142	A	157	SER	0	-0.034	-0.014	34.861	-0.329	-0.329	0.000	0.000	0.000	0.000
143	A	158	PRO	0	-0.062	-0.033	33.434	0.374	0.374	0.000	0.000	0.000	0.000
144	A	159	LEU	0	-0.005	0.018	27.358	-0.230	-0.230	0.000	0.000	0.000	0.000
145	A	174	SER	0	-0.016	-0.012	31.658	0.127	0.127	0.000	0.000	0.000	0.000
146	A	175	THR	0	-0.002	-0.005	32.305	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	176	ARG	1	0.773	0.910	27.245	-10.984	-10.984	0.000	0.000	0.000	0.000
148	A	177	LYS	1	0.968	0.986	23.364	-14.105	-14.105	0.000	0.000	0.000	0.000
149	A	178	PHE	0	-0.005	-0.018	21.450	0.071	0.071	0.000	0.000	0.000	0.000
150	A	179	LEU	0	0.018	0.009	24.315	-0.509	-0.509	0.000	0.000	0.000	0.000
151	A	180	ASP	-1	-0.699	-0.834	22.521	13.492	13.492	0.000	0.000	0.000	0.000
152	A	181	GLY	0	0.017	0.003	24.270	-0.123	-0.123	0.000	0.000	0.000	0.000
153	A	182	ASN	0	-0.011	-0.012	23.376	-0.333	-0.333	0.000	0.000	0.000	0.000
154	A	183	GLU	-1	-0.851	-0.922	17.790	15.987	15.987	0.000	0.000	0.000	0.000
155	A	184	MET	0	-0.061	-0.010	17.252	-0.531	-0.531	0.000	0.000	0.000	0.000
156	A	185	THR	0	0.017	-0.006	17.081	0.771	0.771	0.000	0.000	0.000	0.000
157	A	186	LEU	0	0.057	0.012	15.124	-0.186	-0.186	0.000	0.000	0.000	0.000
158	A	187	ALA	0	0.021	0.013	18.380	-0.480	-0.480	0.000	0.000	0.000	0.000
159	A	188	ASP	-1	-0.765	-0.864	20.247	14.317	14.317	0.000	0.000	0.000	0.000
160	A	189	CYS	0	0.015	0.018	16.926	0.045	0.045	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.009	0.000	19.351	-0.900	-0.900	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.006	-0.007	22.234	-0.515	-0.515	0.000	0.000	0.000	0.000
163	A	192	LEU	0	0.020	0.021	21.649	-0.558	-0.558	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.056	0.030	21.275	-0.646	-0.646	0.000	0.000	0.000	0.000
165	A	194	LYS	1	0.814	0.915	24.111	-12.954	-12.954	0.000	0.000	0.000	0.000
166	A	195	LEU	0	0.002	-0.009	27.375	-0.520	-0.520	0.000	0.000	0.000	0.000
167	A	196	HIS	0	0.111	0.074	26.068	-0.598	-0.598	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.002	0.004	26.595	-0.469	-0.469	0.000	0.000	0.000	0.000
169	A	198	VAL	0	-0.047	-0.022	29.891	-0.431	-0.431	0.000	0.000	0.000	0.000
170	A	199	LYS	1	0.885	0.952	30.190	-10.884	-10.884	0.000	0.000	0.000	0.000
171	A	200	VAL	0	0.000	0.004	30.392	-0.357	-0.357	0.000	0.000	0.000	0.000
172	A	201	VAL	0	-0.027	-0.009	32.757	-0.373	-0.373	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.009	-0.007	35.271	-0.329	-0.329	0.000	0.000	0.000	0.000
174	A	203	LYS	1	0.857	0.932	36.901	-8.232	-8.232	0.000	0.000	0.000	0.000
175	A	204	LYS	1	0.817	0.898	37.210	-8.720	-8.720	0.000	0.000	0.000	0.000
176	A	205	TYR	0	-0.114	-0.094	36.818	-0.387	-0.387	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.762	0.883	41.053	-7.653	-7.653	0.000	0.000	0.000	0.000
178	A	207	ASN	0	-0.017	0.010	42.225	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	208	PHE	0	0.009	0.014	38.083	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.843	-0.908	38.911	8.248	8.248	0.000	0.000	0.000	0.000
181	A	210	ILE	0	0.017	0.001	33.854	-0.116	-0.116	0.000	0.000	0.000	0.000
182	A	211	PRO	0	0.021	-0.002	38.069	0.029	0.029	0.000	0.000	0.000	0.000
183	A	212	LYS	1	0.975	1.004	39.148	-7.154	-7.154	0.000	0.000	0.000	0.000
184	A	213	GLU	-1	-0.886	-0.971	39.804	7.654	7.654	0.000	0.000	0.000	0.000
185	A	214	MET	0	-0.073	-0.007	37.265	0.050	0.050	0.000	0.000	0.000	0.000
186	A	215	THR	0	0.051	0.007	36.556	0.322	0.322	0.000	0.000	0.000	0.000
187	A	216	GLY	0	0.031	0.023	34.064	0.244	0.244	0.000	0.000	0.000	0.000
188	A	217	ILE	0	-0.020	-0.033	32.048	0.433	0.433	0.000	0.000	0.000	0.000
189	A	218	TRP	0	-0.041	-0.016	31.433	0.516	0.516	0.000	0.000	0.000	0.000
190	A	219	ARG	1	0.806	0.922	30.339	-10.317	-10.317	0.000	0.000	0.000	0.000
191	A	220	TYR	0	-0.018	-0.030	24.253	0.284	0.284	0.000	0.000	0.000	0.000
192	A	221	LEU	0	0.012	-0.003	26.986	0.507	0.507	0.000	0.000	0.000	0.000
193	A	222	THR	0	-0.048	-0.028	27.439	0.257	0.257	0.000	0.000	0.000	0.000
194	A	223	ASN	0	-0.031	-0.024	25.310	0.115	0.115	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.032	0.029	23.065	0.584	0.584	0.000	0.000	0.000	0.000
196	A	225	TYR	0	-0.036	-0.044	22.941	0.277	0.277	0.000	0.000	0.000	0.000
197	A	226	SER	0	-0.096	-0.045	24.334	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.798	0.866	16.294	-18.321	-18.321	0.000	0.000	0.000	0.000
199	A	228	ASP	-1	-0.790	-0.880	16.904	17.014	17.014	0.000	0.000	0.000	0.000
200	A	229	GLU	-1	-0.782	-0.860	14.169	20.451	20.451	0.000	0.000	0.000	0.000
201	A	230	PHE	0	-0.020	-0.008	16.378	-0.162	-0.162	0.000	0.000	0.000	0.000
202	A	231	THR	0	0.051	0.017	19.754	-0.278	-0.278	0.000	0.000	0.000	0.000
203	A	232	ASN	0	-0.078	-0.044	16.856	-1.375	-1.375	0.000	0.000	0.000	0.000
204	A	233	THR	0	-0.034	-0.020	15.692	-0.227	-0.227	0.000	0.000	0.000	0.000
205	A	234	CYS	0	-0.088	-0.012	18.634	-0.440	-0.440	0.000	0.000	0.000	0.000
206	A	235	PRO	0	0.011	0.013	22.444	-0.154	-0.154	0.000	0.000	0.000	0.000
207	A	236	SER	0	0.014	-0.001	24.732	-0.397	-0.397	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.795	-0.928	27.716	10.429	10.429	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.948	0.972	30.805	-9.333	-9.333	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.775	-0.845	27.651	10.442	10.442	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.032	-0.006	28.062	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.841	-0.927	30.446	8.610	8.610	0.000	0.000	0.000	0.000
213	A	242	ILE	0	0.041	0.033	33.119	-0.289	-0.289	0.000	0.000	0.000	0.000
214	A	243	ALA	0	-0.013	0.019	30.687	-0.180	-0.180	0.000	0.000	0.000	0.000
215	A	244	TYR	0	0.001	-0.017	31.132	0.024	0.024	0.000	0.000	0.000	0.000
216	A	245	SER	0	-0.063	-0.031	35.519	-0.311	-0.311	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.839	-0.907	37.931	7.764	7.764	0.000	0.000	0.000	0.000
218	A	247	VAL	0	-0.145	-0.077	35.479	-0.127	-0.127	0.000	0.000	0.000	0.000
219	A	248	ALA	0	0.000	-0.014	38.672	-0.171	-0.171	0.000	0.000	0.000	0.000
220	A	249	LYS	1	0.851	0.946	40.257	-7.750	-7.750	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.985	0.994	41.728	-7.482	-7.482	0.000	0.000	0.000	0.000
222	A	251	LEU	0	-0.003	0.007	46.041	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	252	PRO	0	-0.003	0.008	48.882	0.021	0.021	0.000	0.000	0.000	0.000
224	A	253	SER	0	0.028	0.006	51.230	0.098	0.098	0.000	0.000	0.000	0.000
225	A	254	LYS	1	0.933	0.972	51.903	-6.388	-6.388	0.000	0.000	0.000	0.000
226	A	255	VAL	0	0.040	0.015	53.986	0.028	0.028	0.000	0.000	0.000	0.000
227	A	256	PRO	0	-0.042	-0.017	56.199	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	257	LYS	1	1.005	1.015	58.645	-5.356	-5.356	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)