FMO DATABASE

FMODB ID: 9MGG2

Calculation Name: 2PET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PET

Chain ID: A

ChEMBL ID:

UniProt ID: P50895

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2464306.512078
FMO2-HF: Nuclear repulsion	2372951.336842
FMO2-HF: Total energy	-91355.175236
FMO2-MP2: Total energy	-91617.115978

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:GLU)

Summations of interaction energy for fragment #1(A:1: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.
-86.558	-89.23	31.338	-15.965	-12.699	0.126

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.809 / q_NPA : -0.874

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	ARG	1	0.803	0.862	1.746	-129.748	-134.901	30.816	-14.631	-11.032	0.137
4	A	4	LEU	0	0.024	0.006	4.968	-4.384	-4.347	-0.001	-0.007	-0.029	0.000
5	A	5	SER	0	-0.025	-0.005	8.724	1.362	1.362	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.014	0.016	11.735	-0.701	-0.701	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.010	-0.006	15.435	0.191	0.191	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.023	0.021	17.628	-0.317	-0.317	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.040	-0.019	19.170	-0.529	-0.529	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.004	0.011	22.030	0.145	0.145	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.804	-0.911	24.717	10.306	10.306	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.003	0.007	28.558	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.025	0.000	31.170	-0.151	-0.151	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.941	0.951	34.528	-7.736	-7.736	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.017	0.000	36.109	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.837	0.918	33.662	-8.509	-8.509	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.029	0.011	31.020	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.008	25.585	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.010	0.000	22.226	-0.173	-0.173	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	0.002	20.474	0.234	0.234	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.797	-0.888	16.470	17.587	17.587	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.016	-0.017	14.032	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.017	0.001	13.160	-0.140	-0.140	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.030	-0.005	8.755	1.193	1.193	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.013	-0.012	6.465	-1.168	-1.168	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.021	0.005	3.770	3.530	3.619	0.000	-0.058	-0.030	0.000
27	A	27	THR	0	-0.024	-0.007	4.524	1.613	1.707	-0.001	-0.019	-0.073	0.000
28	A	28	HIS	0	-0.029	-0.012	5.497	-1.856	-1.856	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.822	-0.927	8.655	16.107	16.107	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.080	-0.028	11.761	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.027	-0.030	10.112	1.785	1.785	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.025	0.002	11.976	-1.247	-1.247	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.001	0.004	12.695	1.658	1.658	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.772	-0.847	15.020	14.188	14.188	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.012	0.000	16.375	0.715	0.715	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.019	-0.020	16.395	-0.827	-0.827	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.002	0.010	20.899	0.110	0.110	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.022	-0.029	20.399	0.418	0.418	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.768	-0.857	23.105	10.220	10.220	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.916	24.625	-9.925	-9.925	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.054	-0.047	26.489	0.137	0.137	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.013	0.013	22.475	0.067	0.067	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.021	-0.001	22.113	0.404	0.404	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.831	0.868	15.003	-17.157	-17.157	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.041	-0.015	22.438	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.897	0.934	18.811	-13.822	-13.822	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.053	-0.016	22.762	-0.505	-0.505	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.007	-0.019	22.332	-0.511	-0.511	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.035	-0.029	19.576	0.399	0.399	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.003	0.000	18.729	-0.742	-0.742	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.862	-0.920	15.992	16.323	16.323	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.028	0.004	14.885	-0.819	-0.819	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.036	-0.004	15.225	0.441	0.441	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.037	0.025	16.513	-0.834	-0.834	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.156	-0.083	18.318	-0.246	-0.246	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.905	-0.925	20.408	11.488	11.488	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.015	-0.012	19.554	0.695	0.695	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.036	-0.013	20.816	-0.736	-0.736	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.016	-0.013	21.385	0.563	0.563	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.049	-0.023	23.663	-0.520	-0.520	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.027	0.000	24.327	0.557	0.557	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.006	-0.011	22.728	-0.544	-0.544	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.859	-0.938	27.431	9.786	9.786	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.050	-0.037	29.254	-0.267	-0.267	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.852	0.941	29.209	-10.307	-10.307	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.035	32.871	-0.180	-0.180	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.727	0.835	30.555	-9.844	-9.844	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.011	0.012	33.774	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.005	-0.009	33.874	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.031	0.006	32.011	0.186	0.186	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.016	-0.004	26.663	0.108	0.108	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.019	-0.018	27.224	-0.203	-0.203	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.000	0.012	20.886	0.344	0.344	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.755	-0.861	21.559	13.373	13.373	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.020	-0.017	22.806	0.364	0.364	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.032	-0.017	18.147	0.499	0.499	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.041	0.027	17.847	0.821	0.821	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.789	0.885	17.844	-14.416	-14.416	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.019	0.013	19.943	-0.766	-0.766	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.009	-0.005	22.357	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.035	-0.020	24.881	-0.232	-0.232	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.065	0.026	28.463	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.905	-0.961	31.837	8.192	8.192	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.010	0.019	31.023	-0.136	-0.136	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.032	0.002	32.758	-0.532	-0.532	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.055	0.025	33.134	0.271	0.271	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.001	0.010	33.435	0.141	0.141	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.725	-0.837	29.127	10.079	10.079	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.832	-0.893	28.476	10.070	10.070	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.795	0.891	26.073	-10.592	-10.592	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.809	-0.897	22.215	12.795	12.795	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.039	-0.033	20.998	-0.396	-0.396	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.017	-0.012	15.367	0.517	0.517	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.003	-0.006	11.569	1.291	1.291	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.031	0.015	7.776	-1.129	-1.129	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.876	0.919	9.264	-15.788	-15.788	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.057	0.023	6.349	-1.524	-1.524	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.070	0.035	7.297	1.069	1.069	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.015	-0.013	7.304	1.265	1.265	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.011	0.010	3.163	2.170	2.665	0.079	-0.155	-0.419	0.000
101	A	102	GLY	0	0.019	0.018	2.848	3.909	5.619	0.446	-1.093	-1.063	-0.011
102	A	103	THR	0	-0.041	-0.038	5.045	-3.771	-3.715	-0.001	-0.002	-0.053	0.000
103	A	104	ALA	0	-0.005	0.011	5.106	2.956	2.956	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.800	-0.867	7.148	17.290	17.290	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.006	0.011	10.287	1.596	1.596	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.005	-0.014	12.875	-1.382	-1.382	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.015	0.012	16.667	0.332	0.332	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.837	0.917	19.586	-11.932	-11.932	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.026	-0.015	23.149	0.098	0.098	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.022	-0.013	25.916	-0.221	-0.221	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.021	-0.027	29.417	0.033	0.033	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.009	0.013	31.308	-0.324	-0.324	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.040	-0.037	35.433	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.926	0.980	39.006	-7.055	-7.055	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.000	0.005	42.065	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.839	-0.927	44.720	6.423	6.423	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.041	-0.028	48.244	0.027	0.027	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.038	-0.043	50.610	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.808	-0.874	52.164	5.666	5.666	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.017	-0.029	55.085	0.063	0.063	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.047	-0.027	57.859	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.004	-0.001	60.870	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.030	0.010	63.459	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.944	0.955	65.768	-4.854	-4.854	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.014	0.014	68.775	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.006	-0.015	69.338	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.016	0.032	66.037	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.026	-0.027	70.228	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.040	-0.008	71.609	0.047	0.047	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.036	-0.021	73.313	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.841	-0.891	70.723	4.478	4.478	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.904	-0.928	71.613	4.552	4.552	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.033	-0.050	67.617	0.050	0.050	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.008	0.003	62.693	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.013	0.006	64.139	0.044	0.044	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.816	-0.895	61.235	5.328	5.328	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.030	-0.011	61.608	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.023	-0.003	60.107	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.004	0.021	55.993	0.043	0.043	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.048	-0.012	53.569	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.021	-0.014	51.732	0.073	0.073	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.030	0.018	47.639	0.029	0.029	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.837	0.894	46.727	-6.010	-6.010	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.020	-0.006	43.746	0.183	0.183	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.054	0.033	41.620	0.048	0.048	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.090	-0.065	34.355	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.073	0.044	35.310	0.040	0.040	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.006	-0.011	37.277	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.003	0.013	40.577	0.085	0.085	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.924	0.947	39.799	-7.857	-7.857	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.000	0.008	45.211	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.000	0.018	48.539	0.066	0.066	0.000	0.000	0.000	0.000
153	A	154	TRP	0	0.021	-0.001	51.139	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.011	-0.008	51.042	0.091	0.091	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.898	0.927	57.330	-5.138	-5.138	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.008	0.004	60.792	0.019	0.019	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.026	0.015	58.677	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.062	-0.026	57.114	0.113	0.113	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.826	0.884	50.399	-6.309	-6.309	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.010	-0.011	54.919	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.852	-0.899	52.571	6.259	6.259	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.036	-0.011	53.882	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.021	0.023	52.240	0.137	0.137	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.001	-0.016	49.369	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.906	-0.953	50.628	6.233	6.233	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.009	-0.001	54.487	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.051	-0.039	57.753	-0.101	-0.101	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.026	-0.011	60.692	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.829	-0.885	62.400	4.817	4.817	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.010	-0.011	60.445	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.034	0.012	55.932	0.054	0.054	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.013	-0.002	50.289	-0.082	-0.082	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.062	0.041	53.125	0.128	0.128	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.023	-0.019	48.993	0.070	0.070	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.950	0.973	48.501	-6.354	-6.354	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.025	0.017	42.254	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.011	-0.011	45.299	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.863	0.936	36.078	-8.255	-8.255	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.811	-0.866	42.593	6.601	6.601	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.020	0.005	42.579	0.172	0.172	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.017	-0.004	42.224	0.131	0.131	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.009	0.008	38.590	0.194	0.194	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.073	-0.019	38.560	0.235	0.235	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.053	-0.031	37.986	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.022	-0.046	41.958	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.067	-0.020	45.581	0.040	0.040	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.039	0.019	47.422	-0.131	-0.131	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.023	-0.034	50.754	0.079	0.079	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.047	0.027	52.926	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.004	0.022	56.406	0.052	0.052	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.047	-0.060	57.564	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.032	-0.025	60.189	0.070	0.070	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.820	0.902	63.046	-4.775	-4.775	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.081	-0.029	66.143	0.033	0.033	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.889	0.920	67.755	-4.737	-4.737	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.934	0.941	70.775	-4.288	-4.288	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.773	-0.875	70.327	4.457	4.457	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.749	-0.857	66.836	4.903	4.903	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.808	0.874	69.174	-4.261	-4.261	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.858	-0.902	71.226	4.373	4.373	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.051	-0.016	65.729	0.038	0.038	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.003	0.014	63.821	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.003	-0.014	61.194	0.049	0.049	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.057	-0.038	54.502	-0.128	-0.128	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.015	0.002	50.847	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.023	0.025	47.103	0.052	0.052	0.000	0.000	0.000	0.000
207	A	209	HIS	0	-0.005	-0.022	44.310	0.102	0.102	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.014	-0.040	41.311	0.053	0.053	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.024	-0.003	36.405	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.078	-0.046	36.527	-0.141	-0.141	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.036	0.015	31.523	0.078	0.078	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.851	-0.906	30.355	9.508	9.508	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.001	0.010	31.539	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.820	0.905	33.513	-9.337	-9.337	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.028	0.011	36.809	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.003	0.002	39.971	-0.050	-0.050	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.852	0.915	43.455	-6.336	-6.336	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.024	0.004	46.808	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.781	-0.845	49.541	6.191	6.191	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.024	0.012	52.959	0.015	0.015	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.010	-0.008	55.616	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.005	0.006	59.190	0.021	0.021	0.000	0.000	0.000	0.000
223	A	225	PHE	0	-0.045	-0.019	59.832	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	226	HIS	0	0.042	0.012	64.193	0.046	0.046	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.024	0.019	65.029	0.005	0.005	0.000	0.000	0.000	0.000
226	A	228	THR	0	-0.039	-0.017	68.393	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.030	0.004	70.427	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	HIS	1	0.835	0.921	72.389	-4.463	-4.463	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.054	0.041	75.569	0.007	0.007	0.000	0.000	0.000	0.000

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