FMO DATABASE

FMODB ID: ZNVLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2811256.077361
FMO2-HF: Nuclear repulsion	2720677.577804
FMO2-HF: Total energy	-90578.499556
FMO2-MP2: Total energy	-90843.04503

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.
-95.752	-82.403	14.896	-13.011	-15.234	0.147

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 : -0.836 / q_NPA : -0.935

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	0.041	0.021	3.354	3.485	5.726	0.041	-1.146	-1.136	0.003
4	A	19	ILE	0	-0.009	-0.011	5.304	-3.261	-3.261	0.000	0.000	0.000	0.000
5	A	20	GLU	-1	-0.831	-0.880	7.561	20.940	20.940	0.000	0.000	0.000	0.000
6	A	21	LEU	0	-0.035	-0.014	11.062	-1.168	-1.168	0.000	0.000	0.000	0.000
7	A	22	PHE	0	-0.007	0.005	13.409	-0.769	-0.769	0.000	0.000	0.000	0.000
8	A	23	VAL	0	0.019	-0.011	17.054	-0.450	-0.450	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.926	0.957	19.635	-11.818	-11.818	0.000	0.000	0.000	0.000
10	A	25	ALA	0	0.036	0.033	23.325	0.291	0.291	0.000	0.000	0.000	0.000
11	A	26	GLY	0	-0.024	-0.030	24.885	-0.368	-0.368	0.000	0.000	0.000	0.000
12	A	27	SER	0	-0.155	-0.127	27.440	-0.203	-0.203	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.833	-0.904	27.928	11.108	11.108	0.000	0.000	0.000	0.000
14	A	29	GLY	0	-0.032	-0.018	28.356	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	30	GLU	-1	-0.924	-0.963	24.913	12.213	12.213	0.000	0.000	0.000	0.000
16	A	31	SER	0	-0.068	-0.029	23.301	0.791	0.791	0.000	0.000	0.000	0.000
17	A	32	ILE	0	0.051	0.016	18.076	0.079	0.079	0.000	0.000	0.000	0.000
18	A	33	GLY	0	0.029	0.015	22.588	-0.489	-0.489	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.015	-0.017	24.320	0.538	0.538	0.000	0.000	0.000	0.000
20	A	35	CYS	0	-0.068	-0.026	23.369	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	36	PRO	0	0.035	0.025	23.016	0.580	0.580	0.000	0.000	0.000	0.000
22	A	37	PHE	0	-0.012	-0.018	21.480	0.424	0.424	0.000	0.000	0.000	0.000
23	A	38	SER	0	0.104	0.016	18.914	0.745	0.745	0.000	0.000	0.000	0.000
24	A	39	GLN	0	-0.017	-0.004	17.795	0.306	0.306	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.906	0.959	17.699	-14.345	-14.345	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.004	-0.008	14.505	0.881	0.881	0.000	0.000	0.000	0.000
27	A	42	PHE	0	0.041	0.021	12.944	1.654	1.654	0.000	0.000	0.000	0.000
28	A	43	MET	0	-0.031	-0.014	12.949	1.279	1.279	0.000	0.000	0.000	0.000
29	A	44	ILE	0	0.006	0.008	11.522	1.197	1.197	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.001	0.000	8.052	1.916	1.916	0.000	0.000	0.000	0.000
31	A	46	TRP	0	0.000	0.007	8.296	4.081	4.081	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.036	-0.034	9.456	1.918	1.918	0.000	0.000	0.000	0.000
33	A	48	LYS	1	0.688	0.829	6.739	-29.616	-29.616	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.001	0.012	5.974	4.226	4.226	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.068	-0.007	2.643	5.133	9.025	2.105	-2.561	-3.435	0.029
36	A	51	VAL	0	0.003	-0.012	1.971	-29.663	-28.646	6.389	-3.190	-4.216	0.050
37	A	52	PHE	0	-0.055	-0.033	3.934	-4.970	-4.743	0.005	-0.109	-0.123	0.001
38	A	53	SER	0	0.017	0.023	7.375	-0.994	-0.994	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.011	-0.020	10.819	-0.132	-0.132	0.000	0.000	0.000	0.000
40	A	55	THR	0	-0.009	-0.016	14.170	-0.658	-0.658	0.000	0.000	0.000	0.000
41	A	56	THR	0	-0.062	-0.030	17.480	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	57	VAL	0	0.011	0.002	20.653	-0.350	-0.350	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.801	-0.910	23.227	10.379	10.379	0.000	0.000	0.000	0.000
44	A	59	LEU	0	-0.077	-0.061	25.479	-0.241	-0.241	0.000	0.000	0.000	0.000
45	A	60	LYS	1	0.903	0.954	28.584	-10.190	-10.190	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.924	0.970	30.181	-10.132	-10.132	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.899	0.981	23.413	-12.106	-12.106	0.000	0.000	0.000	0.000
48	A	63	PRO	0	0.045	0.033	24.409	-0.393	-0.393	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.022	-0.004	26.158	0.191	0.191	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.850	-0.933	22.706	12.715	12.715	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.045	0.017	20.057	0.287	0.287	0.000	0.000	0.000	0.000
52	A	67	GLN	0	-0.031	-0.015	22.923	0.364	0.364	0.000	0.000	0.000	0.000
53	A	68	ASN	0	-0.022	-0.020	24.804	-0.289	-0.289	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.007	0.019	17.123	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.002	0.005	20.197	0.245	0.245	0.000	0.000	0.000	0.000
56	A	71	PRO	0	0.014	0.014	22.147	-0.235	-0.235	0.000	0.000	0.000	0.000
57	A	72	GLY	0	-0.034	-0.022	25.928	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	73	THR	0	-0.057	-0.030	22.054	0.040	0.040	0.000	0.000	0.000	0.000
59	A	74	HIS	0	-0.033	-0.029	24.015	-0.161	-0.161	0.000	0.000	0.000	0.000
60	A	75	PRO	0	-0.007	0.030	20.866	0.333	0.333	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.080	-0.046	17.984	-0.662	-0.662	0.000	0.000	0.000	0.000
62	A	77	PHE	0	-0.033	-0.032	16.881	-0.460	-0.460	0.000	0.000	0.000	0.000
63	A	78	ILE	0	0.032	0.012	10.702	0.525	0.525	0.000	0.000	0.000	0.000
64	A	79	THR	0	0.007	0.005	12.264	-0.930	-0.930	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.038	0.006	6.744	2.094	2.094	0.000	0.000	0.000	0.000
66	A	81	ASN	0	0.007	-0.010	6.392	-0.460	-0.460	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.007	-0.007	9.541	-1.166	-1.166	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.939	-0.938	12.586	15.611	15.611	0.000	0.000	0.000	0.000
69	A	84	VAL	0	-0.006	-0.006	13.648	1.112	1.112	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.912	0.968	12.510	-19.168	-19.168	0.000	0.000	0.000	0.000
71	A	86	THR	0	0.023	-0.007	16.236	0.291	0.291	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.843	-0.925	19.065	13.647	13.647	0.000	0.000	0.000	0.000
73	A	88	VAL	0	0.023	-0.004	18.589	0.558	0.558	0.000	0.000	0.000	0.000
74	A	89	ASN	0	0.030	0.005	18.394	0.996	0.996	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.970	0.997	18.900	-12.995	-12.995	0.000	0.000	0.000	0.000
76	A	91	ILE	0	-0.035	-0.006	13.409	0.745	0.745	0.000	0.000	0.000	0.000
77	A	92	GLU	-1	-0.864	-0.948	14.031	18.371	18.371	0.000	0.000	0.000	0.000
78	A	93	GLU	-1	-0.969	-0.987	14.943	16.053	16.053	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.009	0.007	10.104	0.578	0.578	0.000	0.000	0.000	0.000
80	A	95	LEU	0	0.006	-0.008	8.809	1.563	1.563	0.000	0.000	0.000	0.000
81	A	96	GLU	-1	-0.735	-0.845	10.699	24.857	24.857	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-1.002	-0.994	12.685	19.592	19.592	0.000	0.000	0.000	0.000
83	A	98	VAL	0	-0.018	-0.012	7.624	0.582	0.582	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.040	0.002	5.354	2.714	2.714	0.000	0.000	0.000	0.000
85	A	100	CYS	0	0.007	0.010	8.287	-1.321	-1.321	0.000	0.000	0.000	0.000
86	A	101	PRO	0	-0.013	0.007	9.549	2.173	2.173	0.000	0.000	0.000	0.000
87	A	102	PRO	0	-0.014	-0.031	11.223	-0.886	-0.886	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.917	0.970	2.331	-82.114	-80.475	1.105	-1.098	-1.647	0.011
89	A	104	TYR	0	0.003	0.000	2.075	-18.510	-14.177	5.251	-4.907	-4.677	0.053
90	A	105	LEU	0	0.028	0.016	7.770	-4.223	-4.223	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.982	0.993	10.963	-16.439	-16.439	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.018	-0.014	11.632	-0.901	-0.901	0.000	0.000	0.000	0.000
93	A	108	SER	0	-0.065	-0.056	14.953	-1.398	-1.398	0.000	0.000	0.000	0.000
94	A	109	PRO	0	-0.073	-0.027	18.187	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.905	0.944	20.675	-14.798	-14.798	0.000	0.000	0.000	0.000
96	A	111	HIS	0	-0.021	-0.009	23.425	-0.782	-0.782	0.000	0.000	0.000	0.000
97	A	112	PRO	0	0.027	0.011	26.063	0.265	0.265	0.000	0.000	0.000	0.000
98	A	113	GLU	-1	-0.872	-0.944	27.364	10.061	10.061	0.000	0.000	0.000	0.000
99	A	114	SER	0	-0.063	-0.045	24.747	-0.259	-0.259	0.000	0.000	0.000	0.000
100	A	115	ASN	0	0.019	-0.001	23.156	0.711	0.711	0.000	0.000	0.000	0.000
101	A	116	THR	0	-0.030	-0.003	25.773	0.019	0.019	0.000	0.000	0.000	0.000
102	A	117	ALA	0	0.047	0.027	28.561	-0.354	-0.354	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.007	-0.006	28.790	0.341	0.341	0.000	0.000	0.000	0.000
104	A	119	MET	0	-0.054	-0.020	26.277	0.070	0.070	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.911	-0.955	30.427	9.230	9.230	0.000	0.000	0.000	0.000
106	A	121	ILE	0	0.003	0.006	31.807	-0.288	-0.288	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.014	0.005	30.560	-0.253	-0.253	0.000	0.000	0.000	0.000
108	A	123	ALA	0	0.043	0.014	33.118	-0.217	-0.217	0.000	0.000	0.000	0.000
109	A	124	LYS	1	0.916	0.966	35.968	-8.218	-8.218	0.000	0.000	0.000	0.000
110	A	125	PHE	0	0.055	0.034	33.705	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.008	-0.008	34.955	-0.126	-0.126	0.000	0.000	0.000	0.000
112	A	127	ALA	0	-0.014	-0.014	37.493	-0.180	-0.180	0.000	0.000	0.000	0.000
113	A	128	TYR	0	-0.054	-0.035	40.030	-0.148	-0.148	0.000	0.000	0.000	0.000
114	A	129	ILE	0	-0.009	0.003	37.340	-0.193	-0.193	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.954	0.975	38.220	-8.382	-8.382	0.000	0.000	0.000	0.000
116	A	131	ASN	0	-0.020	-0.007	42.147	-0.253	-0.253	0.000	0.000	0.000	0.000
117	A	132	SER	0	0.016	-0.005	45.643	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	133	ARG	1	0.874	0.928	48.383	-6.109	-6.109	0.000	0.000	0.000	0.000
119	A	134	PRO	0	0.049	0.018	50.658	0.106	0.106	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.829	-0.909	52.159	5.973	5.973	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.002	0.003	49.322	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	137	ASN	0	0.001	-0.002	46.613	0.252	0.252	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.853	-0.930	47.139	6.810	6.810	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.013	0.012	47.843	0.094	0.094	0.000	0.000	0.000	0.000
125	A	140	LEU	0	-0.067	-0.042	43.935	0.153	0.153	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.846	-0.917	43.198	7.424	7.424	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.947	0.978	43.179	-6.822	-6.822	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.064	-0.026	43.028	0.098	0.098	0.000	0.000	0.000	0.000
129	A	144	LEU	0	0.019	0.004	36.669	0.190	0.190	0.000	0.000	0.000	0.000
130	A	145	LEU	0	0.044	0.018	38.938	0.210	0.210	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.972	0.994	40.208	-7.299	-7.299	0.000	0.000	0.000	0.000
132	A	147	THR	0	-0.083	-0.045	36.200	0.135	0.135	0.000	0.000	0.000	0.000
133	A	148	LEU	0	0.024	0.006	34.503	0.226	0.226	0.000	0.000	0.000	0.000
134	A	149	GLN	0	-0.044	-0.037	36.102	0.089	0.089	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.976	0.992	36.299	-8.375	-8.375	0.000	0.000	0.000	0.000
136	A	151	LEU	0	0.000	0.014	29.695	0.130	0.130	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.814	-0.920	33.071	9.169	9.169	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.841	-0.922	35.097	8.181	8.181	0.000	0.000	0.000	0.000
139	A	154	TYR	0	-0.023	-0.013	27.779	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.014	-0.002	28.285	0.182	0.182	0.000	0.000	0.000	0.000
141	A	156	ASN	0	0.018	0.003	31.786	0.347	0.347	0.000	0.000	0.000	0.000
142	A	157	SER	0	-0.034	-0.002	34.515	-0.325	-0.325	0.000	0.000	0.000	0.000
143	A	158	PRO	0	-0.050	-0.021	33.116	0.371	0.371	0.000	0.000	0.000	0.000
144	A	159	LEU	0	-0.011	0.011	27.101	-0.221	-0.221	0.000	0.000	0.000	0.000
145	A	174	SER	0	-0.006	-0.009	31.236	0.100	0.100	0.000	0.000	0.000	0.000
146	A	175	THR	0	-0.031	-0.016	31.888	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	176	ARG	1	0.773	0.904	26.869	-10.952	-10.952	0.000	0.000	0.000	0.000
148	A	177	LYS	1	0.970	0.989	22.467	-14.263	-14.263	0.000	0.000	0.000	0.000
149	A	178	PHE	0	-0.008	-0.011	20.861	0.059	0.059	0.000	0.000	0.000	0.000
150	A	179	LEU	0	0.015	0.005	23.981	-0.513	-0.513	0.000	0.000	0.000	0.000
151	A	180	ASP	-1	-0.697	-0.840	22.238	13.259	13.259	0.000	0.000	0.000	0.000
152	A	181	GLY	0	0.013	0.000	23.966	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	182	ASN	0	-0.015	-0.019	22.994	-0.341	-0.341	0.000	0.000	0.000	0.000
154	A	183	GLU	-1	-0.900	-0.943	17.444	16.259	16.259	0.000	0.000	0.000	0.000
155	A	184	MET	0	-0.071	-0.017	16.714	-0.571	-0.571	0.000	0.000	0.000	0.000
156	A	185	THR	0	0.013	0.003	16.714	0.713	0.713	0.000	0.000	0.000	0.000
157	A	186	LEU	0	0.039	0.003	14.838	-0.135	-0.135	0.000	0.000	0.000	0.000
158	A	187	ALA	0	0.030	0.012	18.087	-0.447	-0.447	0.000	0.000	0.000	0.000
159	A	188	ASP	-1	-0.758	-0.865	19.837	14.225	14.225	0.000	0.000	0.000	0.000
160	A	189	CYS	0	0.007	0.019	16.507	0.062	0.062	0.000	0.000	0.000	0.000
161	A	190	ASN	0	0.011	0.024	19.188	-0.780	-0.780	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.012	-0.007	22.100	-0.474	-0.474	0.000	0.000	0.000	0.000
163	A	192	LEU	0	0.022	0.021	21.414	-0.548	-0.548	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.046	0.029	21.386	-0.639	-0.639	0.000	0.000	0.000	0.000
165	A	194	LYS	1	0.797	0.893	24.354	-12.904	-12.904	0.000	0.000	0.000	0.000
166	A	195	LEU	0	0.011	-0.002	27.465	-0.509	-0.509	0.000	0.000	0.000	0.000
167	A	196	HIS	0	0.144	0.133	26.752	-0.529	-0.529	0.000	0.000	0.000	0.000
168	A	197	ILE	0	-0.010	0.002	27.003	-0.457	-0.457	0.000	0.000	0.000	0.000
169	A	198	VAL	0	-0.043	-0.018	30.200	-0.433	-0.433	0.000	0.000	0.000	0.000
170	A	199	LYS	1	0.909	0.958	30.800	-10.810	-10.810	0.000	0.000	0.000	0.000
171	A	200	VAL	0	0.012	0.011	30.590	-0.357	-0.357	0.000	0.000	0.000	0.000
172	A	201	VAL	0	-0.008	-0.004	32.973	-0.387	-0.387	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.004	-0.005	35.549	-0.328	-0.328	0.000	0.000	0.000	0.000
174	A	203	LYS	1	0.879	0.956	37.190	-8.292	-8.292	0.000	0.000	0.000	0.000
175	A	204	LYS	1	0.903	0.963	37.457	-8.535	-8.535	0.000	0.000	0.000	0.000
176	A	205	TYR	0	-0.122	-0.107	36.915	-0.399	-0.399	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.772	0.888	41.338	-7.656	-7.656	0.000	0.000	0.000	0.000
178	A	207	ASN	0	-0.023	0.007	42.537	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	208	PHE	0	0.002	0.009	38.110	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.845	-0.917	39.093	8.273	8.273	0.000	0.000	0.000	0.000
181	A	210	ILE	0	0.015	-0.004	33.789	-0.109	-0.109	0.000	0.000	0.000	0.000
182	A	211	PRO	0	0.033	0.005	38.068	0.033	0.033	0.000	0.000	0.000	0.000
183	A	212	LYS	1	0.997	1.007	39.000	-7.238	-7.238	0.000	0.000	0.000	0.000
184	A	213	GLU	-1	-0.922	-0.980	39.543	7.608	7.608	0.000	0.000	0.000	0.000
185	A	214	MET	0	-0.065	0.001	36.894	0.055	0.055	0.000	0.000	0.000	0.000
186	A	215	THR	0	0.031	-0.002	36.244	0.337	0.337	0.000	0.000	0.000	0.000
187	A	216	GLY	0	0.029	0.022	33.598	0.246	0.246	0.000	0.000	0.000	0.000
188	A	217	ILE	0	-0.014	-0.026	31.748	0.429	0.429	0.000	0.000	0.000	0.000
189	A	218	TRP	0	-0.037	-0.013	31.169	0.530	0.530	0.000	0.000	0.000	0.000
190	A	219	ARG	1	0.796	0.919	29.783	-10.289	-10.289	0.000	0.000	0.000	0.000
191	A	220	TYR	0	-0.023	-0.037	23.835	0.291	0.291	0.000	0.000	0.000	0.000
192	A	221	LEU	0	0.011	-0.003	26.713	0.509	0.509	0.000	0.000	0.000	0.000
193	A	222	THR	0	-0.046	-0.025	27.379	0.268	0.268	0.000	0.000	0.000	0.000
194	A	223	ASN	0	-0.032	-0.026	24.891	0.192	0.192	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.046	0.032	22.908	0.573	0.573	0.000	0.000	0.000	0.000
196	A	225	TYR	0	-0.067	-0.109	22.972	0.265	0.265	0.000	0.000	0.000	0.000
197	A	226	SER	0	-0.097	-0.042	24.184	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.825	0.901	16.125	-18.103	-18.103	0.000	0.000	0.000	0.000
199	A	228	ASP	-1	-0.819	-0.899	17.135	17.220	17.220	0.000	0.000	0.000	0.000
200	A	229	GLU	-1	-0.812	-0.905	14.127	20.598	20.598	0.000	0.000	0.000	0.000
201	A	230	PHE	0	-0.028	-0.019	16.585	-0.191	-0.191	0.000	0.000	0.000	0.000
202	A	231	THR	0	0.039	0.005	19.996	-0.247	-0.247	0.000	0.000	0.000	0.000
203	A	232	ASN	0	-0.015	-0.008	17.051	-1.292	-1.292	0.000	0.000	0.000	0.000
204	A	233	THR	0	-0.034	-0.013	16.061	-0.235	-0.235	0.000	0.000	0.000	0.000
205	A	234	CYS	0	-0.076	-0.016	18.851	-0.461	-0.461	0.000	0.000	0.000	0.000
206	A	235	PRO	0	0.009	0.016	22.671	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	236	SER	0	0.006	0.000	24.907	-0.396	-0.396	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.829	-0.933	27.869	10.428	10.428	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.948	0.967	30.997	-9.418	-9.418	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.760	-0.825	27.943	10.388	10.388	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.029	-0.002	28.251	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.910	-0.985	30.652	8.789	8.789	0.000	0.000	0.000	0.000
213	A	242	ILE	0	0.035	0.044	33.153	-0.316	-0.316	0.000	0.000	0.000	0.000
214	A	243	ALA	0	-0.024	0.007	30.853	-0.188	-0.188	0.000	0.000	0.000	0.000
215	A	244	TYR	0	-0.006	-0.022	31.411	0.004	0.004	0.000	0.000	0.000	0.000
216	A	245	SER	0	-0.065	-0.024	35.738	-0.323	-0.323	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.856	-0.916	38.126	7.792	7.792	0.000	0.000	0.000	0.000
218	A	247	VAL	0	-0.147	-0.075	35.667	-0.117	-0.117	0.000	0.000	0.000	0.000
219	A	248	ALA	0	-0.018	-0.021	38.987	-0.172	-0.172	0.000	0.000	0.000	0.000
220	A	249	LYS	1	0.894	0.966	40.514	-7.657	-7.657	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.975	0.982	42.071	-7.482	-7.482	0.000	0.000	0.000	0.000
222	A	251	LEU	0	0.003	0.011	46.292	-0.112	-0.112	0.000	0.000	0.000	0.000
223	A	252	PRO	0	0.002	0.013	49.157	0.023	0.023	0.000	0.000	0.000	0.000
224	A	253	SER	0	0.029	0.008	51.520	0.105	0.105	0.000	0.000	0.000	0.000
225	A	254	LYS	1	0.983	0.991	52.328	-6.168	-6.168	0.000	0.000	0.000	0.000
226	A	255	VAL	0	0.035	0.012	54.295	0.030	0.030	0.000	0.000	0.000	0.000
227	A	256	PRO	0	-0.061	-0.027	56.403	-0.049	-0.049	0.000	0.000	0.000	0.000
228	A	257	LYS	1	1.013	1.018	58.908	-5.395	-5.395	0.000	0.000	0.000	0.000

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