FMO DATABASE

FMODB ID: L7JJ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2461173.306567
FMO2-HF: Nuclear repulsion	2369818.563794
FMO2-HF: Total energy	-91354.742773
FMO2-MP2: Total energy	-91616.737041

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.
-84.036	-85.313	30.412	-16.286	-12.849	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 : -0.820 / q_NPA : -0.887

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	0.787	0.864	1.737	-127.871	-132.031	29.351	-14.497	-10.694	0.142
4	A	4	LEU	0	0.032	0.003	4.827	-4.171	-4.131	-0.001	-0.008	-0.030	0.000
5	A	5	SER	0	-0.023	0.003	8.453	0.580	0.580	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.026	0.009	11.451	-0.621	-0.621	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.002	-0.008	15.063	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.034	0.022	17.927	-0.323	-0.323	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.038	-0.012	19.368	-0.525	-0.525	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.001	0.008	22.014	0.072	0.072	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.845	-0.926	24.724	10.185	10.185	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.010	0.007	28.569	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.018	0.003	30.965	-0.158	-0.158	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.952	0.949	34.438	-7.652	-7.652	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.061	-0.033	35.814	-0.194	-0.194	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.888	0.953	33.415	-8.388	-8.388	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.046	0.023	30.635	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.003	25.258	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.015	0.010	22.311	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.039	-0.007	20.323	0.232	0.232	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.841	-0.915	16.114	17.663	17.663	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.012	0.002	13.851	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.010	0.006	12.891	-0.407	-0.407	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.027	-0.005	8.410	1.168	1.168	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.010	0.005	6.147	-1.431	-1.431	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.002	-0.013	3.560	2.546	2.667	0.001	-0.060	-0.063	0.000
27	A	27	THR	0	-0.008	0.007	4.262	2.107	2.239	0.000	-0.052	-0.080	0.000
28	A	28	HIS	0	-0.015	-0.008	5.429	-1.643	-1.643	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.864	-0.960	8.501	16.417	16.417	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.078	-0.033	11.402	-0.186	-0.186	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.051	-0.035	9.733	1.702	1.702	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.023	0.002	11.604	-1.281	-1.281	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.002	0.005	12.693	1.618	1.618	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.777	-0.856	15.050	14.190	14.190	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.015	0.000	16.617	0.654	0.654	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.026	-0.023	16.571	-0.728	-0.728	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.015	0.007	20.996	0.082	0.082	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.021	-0.030	20.524	0.316	0.316	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.781	-0.870	23.391	10.351	10.351	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.869	0.919	24.752	-9.848	-9.848	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.037	-0.027	26.329	0.146	0.146	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.013	0.013	22.707	0.099	0.099	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.006	0.001	22.421	0.379	0.379	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.812	0.860	15.402	-16.616	-16.616	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.055	-0.023	22.803	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.922	0.943	18.636	-13.662	-13.662	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.049	-0.012	22.749	-0.470	-0.470	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.020	-0.009	22.275	-0.488	-0.488	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.032	-0.020	19.467	0.404	0.404	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.010	0.006	18.135	-0.715	-0.715	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.841	-0.918	15.875	15.999	15.999	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.018	-0.002	14.592	-0.790	-0.790	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.054	0.009	14.838	0.566	0.566	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.018	0.021	16.042	-0.841	-0.841	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.126	-0.059	17.992	-0.145	-0.145	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.894	-0.932	20.120	11.471	11.471	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.008	19.230	0.647	0.647	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.042	-0.024	20.316	-0.743	-0.743	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.016	-0.003	20.967	0.569	0.569	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.033	-0.003	23.194	-0.558	-0.558	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.040	-0.016	24.327	0.504	0.504	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.019	-0.028	22.521	-0.520	-0.520	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.885	-0.964	27.388	9.755	9.755	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.033	-0.044	29.152	-0.237	-0.237	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.865	0.972	29.498	-10.195	-10.195	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.016	0.016	33.313	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.752	0.858	30.496	-9.748	-9.748	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.013	0.014	33.956	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.011	-0.008	33.823	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.020	0.001	32.106	0.177	0.177	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.019	0.013	26.723	0.098	0.098	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.014	-0.012	27.464	-0.245	-0.245	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.015	0.015	20.932	0.286	0.286	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.792	-0.882	21.731	13.216	13.216	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.015	-0.018	22.667	0.331	0.331	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.018	-0.007	18.068	0.684	0.684	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.042	0.021	17.786	0.806	0.806	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.808	0.903	18.063	-14.369	-14.369	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.017	0.017	20.120	-0.717	-0.717	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.003	-0.004	22.511	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.051	-0.028	24.922	-0.275	-0.275	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.063	0.021	28.548	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.944	-0.975	31.866	8.143	8.143	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.020	0.020	31.132	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.052	0.012	32.791	-0.533	-0.533	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.058	0.028	33.157	0.261	0.261	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.004	0.011	33.223	0.185	0.185	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.737	-0.840	29.171	9.999	9.999	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.846	-0.898	28.321	10.097	10.097	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.799	0.895	25.948	-10.549	-10.549	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.828	-0.920	21.806	12.763	12.763	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.065	-0.054	20.890	-0.403	-0.403	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.018	-0.012	15.369	0.540	0.540	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.008	-0.015	11.873	1.280	1.280	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.041	0.024	8.054	-1.085	-1.085	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.861	0.911	9.362	-15.594	-15.594	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.071	0.021	5.924	-1.450	-1.450	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.050	0.036	6.984	1.032	1.032	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.022	-0.020	7.100	1.186	1.186	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.000	0.013	3.002	2.286	2.798	0.127	-0.174	-0.464	0.000
101	A	102	GLY	0	0.018	0.015	2.803	4.019	6.039	0.935	-1.491	-1.464	-0.016
102	A	103	THR	0	-0.014	-0.025	4.908	-3.313	-3.255	-0.001	-0.004	-0.054	0.000
103	A	104	ALA	0	-0.025	0.002	5.483	3.014	3.014	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.795	-0.865	7.512	16.968	16.968	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.014	0.002	10.686	1.275	1.275	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.012	-0.012	13.077	-1.194	-1.194	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.004	0.012	16.802	0.293	0.293	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.849	0.938	19.607	-11.751	-11.751	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.020	-0.009	23.260	0.033	0.033	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.011	-0.003	25.798	-0.195	-0.195	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.015	-0.016	29.194	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.011	0.001	31.182	-0.275	-0.275	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.043	-0.037	35.392	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.925	0.977	38.863	-7.035	-7.035	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.007	0.009	41.875	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.863	-0.930	44.720	6.458	6.458	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.025	-0.023	48.071	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.037	-0.037	50.535	0.017	0.017	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.835	-0.888	51.991	5.650	5.650	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.013	-0.029	55.037	0.063	0.063	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.033	-0.013	57.694	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.030	-0.017	60.579	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.046	0.023	63.240	-0.098	-0.098	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.946	0.957	65.545	-4.857	-4.857	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.012	-0.002	68.639	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.016	-0.004	69.241	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.023	0.027	66.192	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.055	-0.004	70.413	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.047	-0.015	71.724	0.041	0.041	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.037	-0.025	73.449	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.875	-0.897	70.927	4.448	4.448	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.875	-0.915	71.926	4.526	4.526	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.045	-0.056	68.208	0.045	0.045	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.007	-0.005	63.424	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.000	-0.002	64.995	0.020	0.020	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.832	-0.897	61.220	5.294	5.294	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.020	-0.013	61.563	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.013	-0.006	60.042	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.018	0.030	55.655	0.084	0.084	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.038	0.007	53.138	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.019	-0.012	51.589	0.064	0.064	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.044	0.024	47.279	0.027	0.027	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.879	0.911	47.180	-5.911	-5.911	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.018	-0.031	43.865	0.170	0.170	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.032	0.023	41.575	0.035	0.035	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.102	-0.046	34.266	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.083	0.027	35.422	0.041	0.041	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.001	-0.007	37.385	-0.181	-0.181	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.011	0.016	40.699	0.096	0.096	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.943	0.967	40.489	-7.739	-7.739	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.017	0.004	45.224	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.011	0.018	48.776	0.050	0.050	0.000	0.000	0.000	0.000
153	A	154	TRP	0	0.030	0.006	51.361	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.014	-0.006	50.983	0.076	0.076	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.905	0.929	57.434	-5.119	-5.119	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.006	0.006	61.071	0.017	0.017	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.006	0.004	58.893	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.042	-0.014	57.423	0.113	0.113	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.824	0.888	50.731	-6.258	-6.258	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.013	-0.011	55.246	-0.071	-0.071	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.865	-0.916	52.844	6.187	6.187	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.016	0.002	54.410	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.009	0.019	52.453	0.133	0.133	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.006	-0.019	49.553	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.919	-0.956	50.978	6.189	6.189	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.005	-0.002	54.780	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.049	-0.035	58.008	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.016	-0.010	61.033	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.837	-0.903	62.304	4.827	4.827	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.027	-0.003	60.642	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.032	0.007	56.386	0.048	0.048	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.012	0.002	50.417	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.045	0.032	53.160	0.099	0.099	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.014	-0.027	48.691	0.073	0.073	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.964	0.983	48.590	-6.296	-6.296	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.004	0.008	42.509	0.022	0.022	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.005	-0.005	45.663	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.871	0.943	36.464	-8.110	-8.110	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.810	-0.866	42.945	6.529	6.529	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.014	-0.004	42.693	0.177	0.177	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.003	0.003	41.751	0.150	0.150	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.019	0.006	38.562	0.215	0.215	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.057	-0.014	38.757	0.214	0.214	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.047	-0.023	38.215	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.019	-0.040	42.212	0.010	0.010	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.060	-0.020	45.538	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.029	0.005	47.454	-0.129	-0.129	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.029	-0.027	50.819	0.068	0.068	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.025	0.013	52.779	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.000	0.017	56.272	0.058	0.058	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.040	-0.052	57.882	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.009	-0.016	60.417	0.067	0.067	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.814	0.906	63.232	-4.755	-4.755	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.072	-0.021	66.395	0.020	0.020	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.900	0.930	67.970	-4.727	-4.727	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.953	0.953	70.875	-4.265	-4.265	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.808	-0.905	70.742	4.431	4.431	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.743	-0.853	66.774	4.903	4.903	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.784	0.885	69.269	-4.242	-4.242	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.861	-0.921	71.066	4.375	4.375	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.057	-0.006	65.597	0.036	0.036	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.023	0.000	63.613	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.032	0.002	60.997	0.048	0.048	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.037	-0.015	54.494	-0.135	-0.135	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.002	-0.003	50.791	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.037	0.026	46.950	0.044	0.044	0.000	0.000	0.000	0.000
207	A	209	HIS	0	-0.020	-0.033	44.378	0.090	0.090	0.000	0.000	0.000	0.000
208	A	210	TYR	0	0.019	-0.004	40.976	0.071	0.071	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.019	0.000	36.479	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.067	-0.038	36.487	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.046	0.018	31.548	0.065	0.065	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.851	-0.909	30.628	9.403	9.403	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.004	0.010	32.009	-0.113	-0.113	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.793	0.893	34.054	-9.235	-9.235	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.042	0.009	37.362	-0.087	-0.087	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.013	0.003	40.457	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.816	0.873	43.591	-6.307	-6.307	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.054	-0.017	46.449	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.769	-0.841	49.322	6.145	6.145	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.006	0.002	52.883	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.006	0.000	55.453	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.013	0.005	58.988	0.026	0.026	0.000	0.000	0.000	0.000
223	A	225	PHE	0	-0.037	-0.012	59.769	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	226	HIS	0	0.027	0.004	64.010	0.041	0.041	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.026	0.012	65.134	0.009	0.009	0.000	0.000	0.000	0.000
226	A	228	THR	0	-0.032	-0.011	68.337	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.028	-0.004	70.526	0.016	0.016	0.000	0.000	0.000	0.000
228	A	230	HIS	1	0.830	0.915	72.251	-4.448	-4.448	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.061	0.042	75.748	0.005	0.005	0.000	0.000	0.000	0.000

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