FMO DATABASE

FMODB ID: 37QQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2459715.496726
FMO2-HF: Nuclear repulsion	2368361.625982
FMO2-HF: Total energy	-91353.870744
FMO2-MP2: Total energy	-91615.888337

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.
-71.386	-72.099	29.182	-15.941	-12.526	0.098

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 : -0.847 / q_NPA : -0.910

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	0.820	0.885	1.602	-115.888	-119.369	28.096	-14.188	-10.426	0.113
4	A	4	LEU	0	0.026	0.004	4.485	-4.571	-4.511	-0.001	-0.019	-0.040	0.000
5	A	5	SER	0	-0.031	-0.006	8.145	0.534	0.534	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.029	0.016	11.176	-0.602	-0.602	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.008	-0.014	14.775	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.043	0.028	17.505	-0.343	-0.343	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.038	-0.011	19.169	-0.555	-0.555	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.001	0.012	21.739	0.077	0.077	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.854	-0.921	24.456	10.279	10.279	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.013	0.011	28.300	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.035	-0.012	30.672	-0.171	-0.171	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.942	0.940	34.138	-7.639	-7.639	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.059	-0.028	35.522	-0.186	-0.186	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.912	0.962	33.116	-8.498	-8.498	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.044	0.023	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.002	24.902	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.013	0.010	21.934	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.043	-0.012	19.983	0.234	0.234	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.837	-0.923	16.275	17.971	17.971	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	-0.018	13.500	0.032	0.032	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.014	0.006	12.846	-0.405	-0.405	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.020	0.001	8.094	1.235	1.235	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.011	-0.010	6.847	-0.178	-0.178	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.033	0.005	3.582	2.366	2.472	0.001	-0.056	-0.051	0.000
27	A	27	THR	0	-0.008	0.005	4.376	2.170	2.305	0.000	-0.041	-0.094	0.000
28	A	28	HIS	0	-0.020	-0.011	5.444	-1.697	-1.697	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.890	-0.978	8.564	16.508	16.508	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.076	-0.040	11.471	-0.213	-0.213	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.060	-0.034	9.719	1.709	1.709	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.011	0.011	11.625	-1.272	-1.272	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.016	0.001	12.470	1.641	1.641	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.808	-0.900	14.866	14.238	14.238	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.001	-0.010	16.419	0.653	0.653	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.022	-0.019	16.561	-0.766	-0.766	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.030	-0.001	20.848	0.051	0.051	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.006	-0.012	20.534	0.267	0.267	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.847	-0.850	23.312	10.548	10.548	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.978	0.960	24.739	-10.053	-10.053	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.086	-0.087	26.188	0.097	0.097	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.015	0.011	22.661	0.096	0.096	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.016	-0.003	22.366	0.384	0.384	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.825	0.875	15.369	-16.684	-16.684	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.061	-0.023	22.757	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.922	0.952	19.015	-13.531	-13.531	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.053	-0.016	22.576	-0.498	-0.498	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.021	-0.008	22.072	-0.489	-0.489	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.026	0.000	19.471	0.406	0.406	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.005	0.000	18.166	-0.723	-0.723	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.861	-0.913	16.099	15.907	15.907	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.019	-0.011	14.728	-0.822	-0.822	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.091	0.038	14.873	0.815	0.815	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.014	0.017	16.099	-0.861	-0.861	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.127	-0.061	18.049	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.897	-0.941	20.169	11.518	11.518	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.033	-0.005	19.391	0.650	0.650	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.037	-0.012	20.341	-0.728	-0.728	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.014	-0.002	20.984	0.580	0.580	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.036	-0.008	23.203	-0.551	-0.551	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.046	-0.020	24.324	0.509	0.509	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.008	-0.023	22.652	-0.512	-0.512	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.863	-0.966	27.208	9.645	9.645	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.042	-0.037	28.968	-0.239	-0.239	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.851	0.970	29.289	-10.195	-10.195	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.020	0.017	33.150	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.759	0.868	30.237	-9.837	-9.837	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.048	-0.001	33.724	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.056	0.012	33.534	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.025	0.004	31.765	0.182	0.182	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.025	0.017	26.448	0.063	0.063	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.008	-0.013	27.151	-0.325	-0.325	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.014	0.016	20.784	0.290	0.290	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.794	-0.881	21.415	13.275	13.275	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.016	-0.020	22.606	0.335	0.335	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.009	-0.001	17.987	0.743	0.743	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.041	0.025	17.604	0.814	0.814	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.836	0.923	17.837	-14.351	-14.351	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	0.016	19.768	-0.736	-0.736	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.001	-0.005	22.195	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.050	-0.029	24.828	-0.273	-0.273	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.062	0.015	28.240	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.968	-0.983	31.540	8.175	8.175	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.019	0.017	30.813	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.079	0.031	32.505	-0.498	-0.498	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.045	0.024	32.921	0.261	0.261	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.010	-0.005	33.025	0.184	0.184	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.777	-0.866	28.948	10.024	10.024	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.865	-0.910	28.104	10.164	10.164	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.852	0.925	26.005	-10.544	-10.544	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.856	-0.934	21.520	12.954	12.954	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.079	-0.070	20.652	-0.417	-0.417	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.015	-0.010	15.339	0.549	0.549	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.001	-0.013	11.710	1.298	1.298	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.043	0.022	7.965	-1.082	-1.082	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.910	0.940	9.316	-16.022	-16.022	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.070	0.022	5.896	-1.468	-1.468	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.042	0.032	6.991	1.029	1.029	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.019	-0.019	7.084	1.140	1.140	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.004	0.016	3.027	2.273	2.758	0.121	-0.169	-0.438	0.000
101	A	102	GLY	0	0.023	0.016	2.757	4.077	6.005	0.966	-1.465	-1.428	-0.015
102	A	103	THR	0	-0.063	-0.037	4.992	-3.726	-3.672	-0.001	-0.003	-0.049	0.000
103	A	104	ALA	0	0.026	0.015	5.379	3.111	3.111	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.807	-0.881	7.428	17.245	17.245	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.013	0.001	10.571	1.326	1.326	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.009	-0.011	12.913	-1.214	-1.214	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.004	0.014	16.649	0.301	0.301	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.901	0.973	19.405	-11.768	-11.768	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.027	-0.009	23.075	0.044	0.044	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.005	-0.018	25.569	-0.276	-0.276	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.003	-0.011	28.974	0.018	0.018	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.012	0.002	30.862	-0.267	-0.267	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.035	-0.032	35.146	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.927	0.977	38.614	-7.068	-7.068	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.012	0.009	41.622	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.890	-0.933	44.486	6.486	6.486	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.023	-0.019	47.826	0.019	0.019	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.037	-0.044	50.362	0.015	0.015	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.867	-0.916	51.768	5.658	5.658	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.018	-0.030	54.839	0.066	0.066	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.045	-0.020	57.496	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.022	-0.008	60.394	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.053	0.023	63.062	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.937	0.950	65.386	-4.880	-4.880	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.016	-0.008	68.485	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.018	0.001	69.055	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.028	0.024	66.044	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.065	0.015	70.272	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.036	-0.010	71.358	0.041	0.041	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.039	-0.025	73.174	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.884	-0.905	70.815	4.441	4.441	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.890	-0.924	71.654	4.523	4.523	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.055	-0.061	67.990	0.047	0.047	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.004	-0.002	63.173	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.000	-0.010	64.826	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.894	-0.944	61.167	5.253	5.253	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.017	-0.011	61.378	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.015	-0.008	59.820	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.023	0.037	55.539	0.080	0.080	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.050	0.001	52.951	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.020	-0.020	51.410	0.145	0.145	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.038	0.030	46.821	0.027	0.027	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.953	0.954	47.022	-5.943	-5.943	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.026	-0.037	43.668	0.135	0.135	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.025	0.019	41.352	0.032	0.032	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.073	-0.026	34.009	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.085	0.025	35.097	0.046	0.046	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.010	-0.011	37.203	-0.182	-0.182	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.009	0.018	40.532	0.100	0.100	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.945	0.967	40.692	-7.650	-7.650	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.016	0.004	45.064	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.012	0.024	48.505	0.051	0.051	0.000	0.000	0.000	0.000
153	A	154	TRP	0	0.035	0.002	51.065	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.015	-0.013	50.875	0.100	0.100	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.934	0.963	57.094	-5.133	-5.133	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.004	0.005	60.734	0.014	0.014	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.004	0.001	58.535	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.028	-0.010	57.083	0.126	0.126	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.943	0.969	50.447	-6.301	-6.301	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.010	-0.011	54.919	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.989	-0.996	52.832	6.066	6.066	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.027	0.000	54.119	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.007	0.021	52.193	0.137	0.137	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.013	-0.018	49.274	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.934	-0.963	50.823	6.187	6.187	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.012	-0.003	54.547	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.034	-0.027	57.831	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.026	-0.004	60.798	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.876	-0.932	62.059	4.833	4.833	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.030	0.003	60.367	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.021	0.000	56.097	0.035	0.035	0.000	0.000	0.000	0.000
172	A	173	MET	0	0.009	0.012	49.989	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.030	0.024	53.049	0.092	0.092	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.029	-0.033	48.423	0.071	0.071	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.977	0.989	48.488	-6.341	-6.341	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.005	0.009	42.334	0.029	0.029	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.002	-0.005	45.525	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.879	0.946	36.538	-8.099	-8.099	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.824	-0.881	42.808	6.539	6.539	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.019	-0.001	42.536	0.179	0.179	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.002	0.004	41.478	0.158	0.158	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.013	0.002	38.388	0.214	0.214	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.053	-0.017	38.587	0.197	0.197	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.032	-0.013	38.083	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.024	-0.038	42.043	0.011	0.011	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.063	-0.014	45.500	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.010	0.007	47.299	-0.124	-0.124	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.006	-0.015	50.687	0.065	0.065	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.044	0.014	52.641	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.011	0.015	56.153	0.058	0.058	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.004	-0.005	58.003	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.001	-0.022	60.423	0.068	0.068	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.838	0.931	62.941	-4.784	-4.784	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.063	-0.016	66.097	0.019	0.019	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.911	0.939	67.304	-4.753	-4.753	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.984	0.979	70.575	-4.256	-4.256	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.860	-0.942	70.607	4.435	4.435	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.778	-0.888	66.688	4.892	4.892	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.862	0.933	68.958	-4.218	-4.218	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.909	-0.953	70.719	4.401	4.401	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.082	-0.017	65.203	0.039	0.039	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.016	-0.001	63.183	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.033	0.000	60.740	0.048	0.048	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.002	0.001	54.639	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.012	0.001	50.483	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.031	0.028	46.628	0.042	0.042	0.000	0.000	0.000	0.000
207	A	209	HIS	0	-0.041	-0.044	44.079	0.110	0.110	0.000	0.000	0.000	0.000
208	A	210	TYR	0	0.010	-0.004	40.475	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.016	0.005	36.266	0.008	0.008	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.060	-0.038	36.243	-0.114	-0.114	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.036	0.015	31.363	0.065	0.065	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.861	-0.932	30.346	9.427	9.427	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.002	0.009	31.629	-0.119	-0.119	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.811	0.910	33.680	-9.246	-9.246	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.035	0.000	36.974	-0.089	-0.089	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.029	-0.006	40.138	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.854	0.921	43.346	-6.325	-6.325	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.052	-0.014	46.231	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.800	-0.889	49.083	6.151	6.151	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.013	-0.011	52.652	0.004	0.004	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.001	-0.002	55.229	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.017	0.011	58.754	0.037	0.037	0.000	0.000	0.000	0.000
223	A	225	PHE	0	-0.044	-0.017	59.573	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	226	HIS	0	0.043	0.015	63.801	0.051	0.051	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.023	0.010	65.001	0.010	0.010	0.000	0.000	0.000	0.000
226	A	228	THR	0	-0.026	-0.006	68.158	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.032	-0.006	70.391	0.015	0.015	0.000	0.000	0.000	0.000
228	A	230	HIS	1	0.841	0.921	71.892	-4.459	-4.459	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.042	0.025	75.761	0.002	0.002	0.000	0.000	0.000	0.000

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