FMO DATABASE

FMODB ID: QNVMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2823262.832947
FMO2-HF: Nuclear repulsion	2732682.446875
FMO2-HF: Total energy	-90580.386072
FMO2-MP2: Total energy	-90844.973768

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.
-155.265	-167.736	55.388	-22.854	-20.062	0.241

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 : -0.739 / q_NPA : -0.841

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	0.025	0.016	3.448	3.489	5.248	0.017	-0.903	-0.873	0.002
4	A	19	ILE	0	-0.012	-0.010	5.685	-2.799	-2.799	0.000	0.000	0.000	0.000
5	A	20	GLU	-1	-0.814	-0.863	7.575	20.629	20.629	0.000	0.000	0.000	0.000
6	A	21	LEU	0	-0.035	-0.016	10.899	-0.897	-0.897	0.000	0.000	0.000	0.000
7	A	22	PHE	0	0.020	0.018	13.697	-0.705	-0.705	0.000	0.000	0.000	0.000
8	A	23	VAL	0	0.002	-0.023	16.855	-0.380	-0.380	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.889	0.929	19.549	-11.938	-11.938	0.000	0.000	0.000	0.000
10	A	25	ALA	0	0.032	0.024	23.164	0.239	0.239	0.000	0.000	0.000	0.000
11	A	26	GLY	0	0.013	0.006	24.748	-0.292	-0.292	0.000	0.000	0.000	0.000
12	A	27	SER	0	-0.107	-0.094	27.430	-0.300	-0.300	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.811	-0.894	27.927	11.187	11.187	0.000	0.000	0.000	0.000
14	A	29	GLY	0	-0.019	0.000	28.420	-0.170	-0.170	0.000	0.000	0.000	0.000
15	A	30	GLU	-1	-0.857	-0.917	25.129	11.733	11.733	0.000	0.000	0.000	0.000
16	A	31	SER	0	-0.046	-0.041	23.433	0.734	0.734	0.000	0.000	0.000	0.000
17	A	32	ILE	0	0.042	0.010	18.024	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	33	GLY	0	0.031	0.024	22.386	-0.406	-0.406	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.057	-0.040	24.049	0.727	0.727	0.000	0.000	0.000	0.000
20	A	35	CYS	0	-0.003	0.008	23.037	-0.345	-0.345	0.000	0.000	0.000	0.000
21	A	36	PRO	0	0.037	0.030	22.433	0.639	0.639	0.000	0.000	0.000	0.000
22	A	37	PHE	0	0.000	-0.013	21.281	0.519	0.519	0.000	0.000	0.000	0.000
23	A	38	SER	0	0.064	0.010	18.657	0.730	0.730	0.000	0.000	0.000	0.000
24	A	39	GLN	0	-0.006	-0.019	17.291	0.348	0.348	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.808	0.885	17.069	-14.689	-14.689	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.026	0.007	13.994	0.864	0.864	0.000	0.000	0.000	0.000
27	A	42	PHE	0	0.050	0.027	12.636	1.812	1.812	0.000	0.000	0.000	0.000
28	A	43	MET	0	-0.047	-0.009	12.539	1.126	1.126	0.000	0.000	0.000	0.000
29	A	44	ILE	0	-0.004	-0.003	11.360	1.165	1.165	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.002	0.001	7.728	1.970	1.970	0.000	0.000	0.000	0.000
31	A	46	TRP	0	0.020	0.007	7.880	4.070	4.070	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.035	-0.030	9.611	1.360	1.360	0.000	0.000	0.000	0.000
33	A	48	LYS	1	0.712	0.841	7.002	-31.749	-31.749	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.022	0.000	6.560	4.107	4.107	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.056	-0.008	2.524	3.210	5.464	3.376	-2.355	-3.275	0.029
36	A	51	VAL	0	-0.007	-0.017	1.772	-25.162	-30.290	13.429	-3.848	-4.452	0.043
37	A	52	PHE	0	-0.059	-0.033	3.811	-4.115	-3.795	0.007	-0.070	-0.256	0.002
38	A	53	SER	0	-0.013	-0.007	7.194	-1.085	-1.085	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.019	-0.027	10.746	0.218	0.218	0.000	0.000	0.000	0.000
40	A	55	THR	0	-0.001	-0.006	14.050	-0.986	-0.986	0.000	0.000	0.000	0.000
41	A	56	THR	0	-0.051	-0.033	17.091	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	57	VAL	0	0.007	0.002	20.498	-0.310	-0.310	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.749	-0.856	23.106	10.340	10.340	0.000	0.000	0.000	0.000
44	A	59	LEU	0	-0.026	-0.029	25.777	-0.179	-0.179	0.000	0.000	0.000	0.000
45	A	60	LYS	1	0.785	0.887	28.684	-10.557	-10.557	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.759	0.861	28.704	-10.774	-10.774	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.829	0.937	23.968	-12.005	-12.005	0.000	0.000	0.000	0.000
48	A	63	PRO	0	0.043	0.030	23.803	-0.311	-0.311	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.026	0.007	25.698	0.177	0.177	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.867	-0.940	22.407	12.482	12.482	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.068	0.023	19.380	0.296	0.296	0.000	0.000	0.000	0.000
52	A	67	GLN	0	-0.017	0.002	22.383	0.476	0.476	0.000	0.000	0.000	0.000
53	A	68	ASN	0	-0.027	-0.022	24.603	-0.364	-0.364	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.031	0.001	16.831	0.025	0.025	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.000	-0.007	20.169	0.383	0.383	0.000	0.000	0.000	0.000
56	A	71	PRO	0	0.025	0.019	22.214	-0.281	-0.281	0.000	0.000	0.000	0.000
57	A	72	GLY	0	-0.036	-0.021	26.069	0.021	0.021	0.000	0.000	0.000	0.000
58	A	73	THR	0	-0.013	0.002	21.663	-0.288	-0.288	0.000	0.000	0.000	0.000
59	A	74	HIS	0	-0.022	-0.015	24.594	-0.421	-0.421	0.000	0.000	0.000	0.000
60	A	75	PRO	0	-0.020	0.034	21.113	0.332	0.332	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.072	-0.052	18.268	-0.667	-0.667	0.000	0.000	0.000	0.000
62	A	77	PHE	0	-0.018	-0.022	17.603	-0.526	-0.526	0.000	0.000	0.000	0.000
63	A	78	ILE	0	0.028	0.008	11.553	0.425	0.425	0.000	0.000	0.000	0.000
64	A	79	THR	0	-0.005	0.005	12.057	-0.974	-0.974	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.038	0.002	6.891	1.876	1.876	0.000	0.000	0.000	0.000
66	A	81	ASN	0	-0.003	-0.017	6.957	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.014	-0.001	9.605	-1.134	-1.134	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.825	-0.873	12.642	17.229	17.229	0.000	0.000	0.000	0.000
69	A	84	VAL	0	0.004	-0.001	14.024	1.154	1.154	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.793	0.896	12.437	-20.443	-20.443	0.000	0.000	0.000	0.000
71	A	86	THR	0	0.033	-0.005	16.897	0.072	0.072	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.786	-0.888	19.773	14.281	14.281	0.000	0.000	0.000	0.000
73	A	88	VAL	0	0.005	0.004	18.783	0.693	0.693	0.000	0.000	0.000	0.000
74	A	89	ASN	0	-0.014	-0.020	18.569	0.887	0.887	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.827	0.895	18.965	-13.997	-13.997	0.000	0.000	0.000	0.000
76	A	91	ILE	0	-0.021	0.005	13.908	0.842	0.842	0.000	0.000	0.000	0.000
77	A	92	GLU	-1	-0.802	-0.901	14.390	18.730	18.730	0.000	0.000	0.000	0.000
78	A	93	GLU	-1	-0.840	-0.901	15.243	16.325	16.325	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.046	0.022	10.534	0.967	0.967	0.000	0.000	0.000	0.000
80	A	95	LEU	0	0.008	-0.006	9.191	1.976	1.976	0.000	0.000	0.000	0.000
81	A	96	GLU	-1	-0.745	-0.829	10.630	26.197	26.197	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.984	-0.986	12.429	20.801	20.801	0.000	0.000	0.000	0.000
83	A	98	VAL	0	-0.002	-0.005	7.498	0.663	0.663	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.029	0.000	4.975	3.875	3.875	0.000	0.000	0.000	0.000
85	A	100	CYS	0	-0.005	0.006	7.873	-1.423	-1.423	0.000	0.000	0.000	0.000
86	A	101	PRO	0	0.006	0.010	9.064	2.844	2.844	0.000	0.000	0.000	0.000
87	A	102	PRO	0	-0.024	-0.023	11.012	-0.829	-0.829	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.815	0.904	1.740	-137.805	-141.387	17.153	-7.628	-5.943	0.090
89	A	104	TYR	0	-0.004	-0.030	1.610	-24.143	-32.237	21.406	-8.050	-5.263	0.075
90	A	105	LEU	0	0.019	0.010	7.888	-4.574	-4.574	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.881	0.946	11.323	-16.764	-16.764	0.000	0.000	0.000	0.000
92	A	107	LEU	0	0.011	-0.001	11.823	-1.066	-1.066	0.000	0.000	0.000	0.000
93	A	108	SER	0	-0.043	-0.059	15.330	-1.681	-1.681	0.000	0.000	0.000	0.000
94	A	109	PRO	0	-0.073	-0.023	18.477	0.101	0.101	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.790	0.878	21.437	-14.799	-14.799	0.000	0.000	0.000	0.000
96	A	111	HIS	0	-0.019	-0.017	23.810	-0.784	-0.784	0.000	0.000	0.000	0.000
97	A	112	PRO	0	0.019	0.005	26.344	0.324	0.324	0.000	0.000	0.000	0.000
98	A	113	GLU	-1	-0.838	-0.929	27.704	10.619	10.619	0.000	0.000	0.000	0.000
99	A	114	SER	0	-0.045	-0.021	25.174	-0.285	-0.285	0.000	0.000	0.000	0.000
100	A	115	ASN	0	-0.031	-0.028	23.304	0.824	0.824	0.000	0.000	0.000	0.000
101	A	116	THR	0	-0.027	-0.018	25.948	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	117	ALA	0	0.026	0.019	28.935	-0.393	-0.393	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.026	0.003	29.274	0.294	0.294	0.000	0.000	0.000	0.000
104	A	119	MET	0	0.004	0.016	25.144	0.004	0.004	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.843	-0.912	30.364	9.223	9.223	0.000	0.000	0.000	0.000
106	A	121	ILE	0	0.011	0.012	31.987	-0.283	-0.283	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.036	0.013	29.883	-0.240	-0.240	0.000	0.000	0.000	0.000
108	A	123	ALA	0	0.024	0.026	32.795	-0.155	-0.155	0.000	0.000	0.000	0.000
109	A	124	LYS	1	0.914	0.965	35.588	-8.349	-8.349	0.000	0.000	0.000	0.000
110	A	125	PHE	0	0.039	0.028	32.729	-0.276	-0.276	0.000	0.000	0.000	0.000
111	A	126	SER	0	0.007	-0.009	34.338	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	127	ALA	0	-0.037	-0.019	36.794	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	128	TYR	0	-0.064	-0.069	39.590	-0.140	-0.140	0.000	0.000	0.000	0.000
114	A	129	ILE	0	0.014	0.014	36.755	-0.208	-0.208	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.953	0.977	37.634	-8.457	-8.457	0.000	0.000	0.000	0.000
116	A	131	ASN	0	-0.036	-0.014	41.354	-0.248	-0.248	0.000	0.000	0.000	0.000
117	A	132	SER	0	0.034	0.013	44.839	0.026	0.026	0.000	0.000	0.000	0.000
118	A	133	ARG	1	0.843	0.891	47.863	-6.177	-6.177	0.000	0.000	0.000	0.000
119	A	134	PRO	0	0.038	0.012	49.794	0.112	0.112	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.786	-0.865	51.360	6.066	6.066	0.000	0.000	0.000	0.000
121	A	136	ALA	0	0.012	0.009	48.566	0.008	0.008	0.000	0.000	0.000	0.000
122	A	137	ASN	0	0.007	-0.001	45.923	0.233	0.233	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.800	-0.883	46.548	6.736	6.736	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.036	0.011	47.568	0.100	0.100	0.000	0.000	0.000	0.000
125	A	140	LEU	0	-0.038	-0.015	43.117	0.152	0.152	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.800	-0.854	42.799	7.411	7.411	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.840	0.898	43.023	-6.858	-6.858	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.025	-0.009	43.011	0.102	0.102	0.000	0.000	0.000	0.000
129	A	144	LEU	0	0.003	-0.004	36.427	0.183	0.183	0.000	0.000	0.000	0.000
130	A	145	LEU	0	0.028	0.015	38.723	0.231	0.231	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.991	1.002	40.181	-7.241	-7.241	0.000	0.000	0.000	0.000
132	A	147	THR	0	-0.092	-0.056	36.250	0.086	0.086	0.000	0.000	0.000	0.000
133	A	148	LEU	0	0.009	-0.009	34.284	0.231	0.231	0.000	0.000	0.000	0.000
134	A	149	GLN	0	-0.048	-0.034	36.063	0.092	0.092	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.908	0.951	35.986	-8.693	-8.693	0.000	0.000	0.000	0.000
136	A	151	LEU	0	-0.024	0.004	29.509	0.151	0.151	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.784	-0.891	33.003	9.336	9.336	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.829	-0.915	35.231	8.308	8.308	0.000	0.000	0.000	0.000
139	A	154	TYR	0	-0.016	-0.013	28.195	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.006	0.003	28.319	0.208	0.208	0.000	0.000	0.000	0.000
141	A	156	ASN	0	-0.014	-0.002	32.001	0.315	0.315	0.000	0.000	0.000	0.000
142	A	157	SER	0	-0.019	-0.016	35.201	-0.270	-0.270	0.000	0.000	0.000	0.000
143	A	158	PRO	0	-0.067	-0.045	33.823	0.358	0.358	0.000	0.000	0.000	0.000
144	A	159	LEU	0	-0.018	0.019	27.664	-0.175	-0.175	0.000	0.000	0.000	0.000
145	A	174	SER	0	-0.022	-0.007	32.064	0.117	0.117	0.000	0.000	0.000	0.000
146	A	175	THR	0	0.014	-0.007	32.631	0.042	0.042	0.000	0.000	0.000	0.000
147	A	176	ARG	1	0.756	0.895	27.711	-11.051	-11.051	0.000	0.000	0.000	0.000
148	A	177	LYS	1	0.976	0.997	23.995	-13.819	-13.819	0.000	0.000	0.000	0.000
149	A	178	PHE	0	0.020	-0.006	21.729	0.109	0.109	0.000	0.000	0.000	0.000
150	A	179	LEU	0	0.020	0.010	24.077	-0.459	-0.459	0.000	0.000	0.000	0.000
151	A	180	ASP	-1	-0.685	-0.818	22.824	13.559	13.559	0.000	0.000	0.000	0.000
152	A	181	GLY	0	-0.004	-0.001	24.106	0.068	0.068	0.000	0.000	0.000	0.000
153	A	182	ASN	0	-0.005	-0.017	23.590	-0.580	-0.580	0.000	0.000	0.000	0.000
154	A	183	GLU	-1	-0.791	-0.878	18.261	15.727	15.727	0.000	0.000	0.000	0.000
155	A	184	MET	0	-0.055	-0.009	17.343	-0.700	-0.700	0.000	0.000	0.000	0.000
156	A	185	THR	0	0.015	-0.021	17.165	0.874	0.874	0.000	0.000	0.000	0.000
157	A	186	LEU	0	0.056	0.019	15.194	-0.182	-0.182	0.000	0.000	0.000	0.000
158	A	187	ALA	0	0.028	0.019	18.283	-0.473	-0.473	0.000	0.000	0.000	0.000
159	A	188	ASP	-1	-0.748	-0.847	20.111	14.284	14.284	0.000	0.000	0.000	0.000
160	A	189	CYS	0	-0.006	-0.006	16.616	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.010	-0.004	19.081	-0.994	-0.994	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.021	0.003	21.856	-0.695	-0.695	0.000	0.000	0.000	0.000
163	A	192	LEU	0	0.027	0.021	21.507	-0.574	-0.574	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.053	0.028	21.020	-0.642	-0.642	0.000	0.000	0.000	0.000
165	A	194	LYS	1	0.756	0.864	23.917	-13.281	-13.281	0.000	0.000	0.000	0.000
166	A	195	LEU	0	0.011	0.004	27.093	-0.530	-0.530	0.000	0.000	0.000	0.000
167	A	196	HIS	0	0.064	0.045	25.802	-0.660	-0.660	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.002	-0.001	26.496	-0.459	-0.459	0.000	0.000	0.000	0.000
169	A	198	VAL	0	-0.048	-0.026	29.847	-0.424	-0.424	0.000	0.000	0.000	0.000
170	A	199	LYS	1	0.846	0.932	29.645	-11.002	-11.002	0.000	0.000	0.000	0.000
171	A	200	VAL	0	-0.023	-0.002	30.576	-0.354	-0.354	0.000	0.000	0.000	0.000
172	A	201	VAL	0	-0.022	-0.008	32.828	-0.370	-0.370	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.026	0.005	35.399	-0.327	-0.327	0.000	0.000	0.000	0.000
174	A	203	LYS	1	0.840	0.922	36.947	-8.187	-8.187	0.000	0.000	0.000	0.000
175	A	204	LYS	1	0.843	0.909	37.403	-8.680	-8.680	0.000	0.000	0.000	0.000
176	A	205	TYR	0	-0.076	-0.066	36.922	-0.332	-0.332	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.750	0.870	41.129	-7.651	-7.651	0.000	0.000	0.000	0.000
178	A	207	ASN	0	-0.025	-0.001	42.061	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	208	PHE	0	0.013	0.014	37.680	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.821	-0.895	38.856	8.173	8.173	0.000	0.000	0.000	0.000
181	A	210	ILE	0	0.015	0.000	33.724	-0.121	-0.121	0.000	0.000	0.000	0.000
182	A	211	PRO	0	0.020	0.006	37.914	0.033	0.033	0.000	0.000	0.000	0.000
183	A	212	LYS	1	0.960	0.992	38.841	-7.131	-7.131	0.000	0.000	0.000	0.000
184	A	213	GLU	-1	-0.861	-0.956	39.438	7.682	7.682	0.000	0.000	0.000	0.000
185	A	214	MET	0	-0.063	0.002	36.659	0.072	0.072	0.000	0.000	0.000	0.000
186	A	215	THR	0	0.045	-0.001	36.014	0.329	0.329	0.000	0.000	0.000	0.000
187	A	216	GLY	0	0.018	0.019	33.578	0.220	0.220	0.000	0.000	0.000	0.000
188	A	217	ILE	0	-0.017	-0.023	31.573	0.443	0.443	0.000	0.000	0.000	0.000
189	A	218	TRP	0	-0.041	-0.025	31.149	0.485	0.485	0.000	0.000	0.000	0.000
190	A	219	ARG	1	0.791	0.912	30.141	-10.312	-10.312	0.000	0.000	0.000	0.000
191	A	220	TYR	0	-0.013	-0.025	24.082	0.273	0.273	0.000	0.000	0.000	0.000
192	A	221	LEU	0	-0.003	-0.010	26.698	0.511	0.511	0.000	0.000	0.000	0.000
193	A	222	THR	0	-0.041	-0.024	27.345	0.223	0.223	0.000	0.000	0.000	0.000
194	A	223	ASN	0	-0.035	-0.029	24.993	0.047	0.047	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.023	0.028	22.812	0.622	0.622	0.000	0.000	0.000	0.000
196	A	225	TYR	0	-0.049	-0.056	22.687	0.336	0.336	0.000	0.000	0.000	0.000
197	A	226	SER	0	-0.080	-0.036	24.131	-0.214	-0.214	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.814	0.872	16.053	-18.345	-18.345	0.000	0.000	0.000	0.000
199	A	228	ASP	-1	-0.793	-0.874	16.701	16.885	16.885	0.000	0.000	0.000	0.000
200	A	229	GLU	-1	-0.775	-0.857	13.656	20.453	20.453	0.000	0.000	0.000	0.000
201	A	230	PHE	0	-0.029	-0.015	15.946	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	231	THR	0	0.041	0.004	19.351	-0.313	-0.313	0.000	0.000	0.000	0.000
203	A	232	ASN	0	-0.068	-0.031	17.105	-1.453	-1.453	0.000	0.000	0.000	0.000
204	A	233	THR	0	-0.034	-0.024	15.334	0.009	0.009	0.000	0.000	0.000	0.000
205	A	234	CYS	0	-0.077	-0.014	18.326	-0.453	-0.453	0.000	0.000	0.000	0.000
206	A	235	PRO	0	-0.001	0.021	22.115	-0.155	-0.155	0.000	0.000	0.000	0.000
207	A	236	SER	0	0.049	0.005	24.393	-0.446	-0.446	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.762	-0.905	27.341	10.603	10.603	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.974	0.981	30.411	-9.404	-9.404	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.768	-0.851	27.371	10.549	10.549	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.041	-0.012	28.024	-0.128	-0.128	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.854	-0.928	30.439	8.565	8.565	0.000	0.000	0.000	0.000
213	A	242	ILE	0	0.033	0.028	32.985	-0.288	-0.288	0.000	0.000	0.000	0.000
214	A	243	ALA	0	-0.013	0.010	30.619	-0.203	-0.203	0.000	0.000	0.000	0.000
215	A	244	TYR	0	0.024	-0.002	30.728	0.130	0.130	0.000	0.000	0.000	0.000
216	A	245	SER	0	-0.066	-0.031	35.117	-0.307	-0.307	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.842	-0.908	37.864	7.851	7.851	0.000	0.000	0.000	0.000
218	A	247	VAL	0	-0.120	-0.052	35.080	-0.168	-0.168	0.000	0.000	0.000	0.000
219	A	248	ALA	0	0.003	-0.020	38.105	-0.160	-0.160	0.000	0.000	0.000	0.000
220	A	249	LYS	1	0.844	0.933	39.845	-7.754	-7.754	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.945	0.975	41.069	-7.598	-7.598	0.000	0.000	0.000	0.000
222	A	251	LEU	0	-0.001	0.010	45.578	-0.108	-0.108	0.000	0.000	0.000	0.000
223	A	252	PRO	0	-0.004	0.007	48.691	0.023	0.023	0.000	0.000	0.000	0.000
224	A	253	SER	0	0.021	-0.003	51.209	0.084	0.084	0.000	0.000	0.000	0.000
225	A	254	LYS	1	0.917	0.954	51.435	-6.446	-6.446	0.000	0.000	0.000	0.000
226	A	255	VAL	0	0.040	0.022	53.490	0.019	0.019	0.000	0.000	0.000	0.000
227	A	256	PRO	0	-0.002	0.006	55.979	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.950	0.984	58.174	-5.400	-5.400	0.000	0.000	0.000	0.000

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