FMO DATABASE

FMODB ID: MVKKZ

Calculation Name: 1PVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PVT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0G1

Base Structure: X-ray

Registration Date: 2023-09-20

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2987328.429763
FMO2-HF: Nuclear repulsion	2895134.786731
FMO2-HF: Total energy	-92193.643032
FMO2-MP2: Total energy	-92462.262621

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
3.111	6.727	2.706	-3.026	-3.295	-0.01

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.019

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	1	MET	0	0.016	0.024	3.902	-0.691	0.233	-0.004	-0.440	-0.480	0.001
4	A	2	ARG	1	0.898	0.910	2.234	1.094	1.956	1.391	-1.099	-1.154	0.002
5	A	3	GLU	-1	-0.863	-0.903	4.298	-0.576	-0.322	-0.001	-0.048	-0.204	0.000
6	A	4	THR	0	-0.015	-0.025	6.081	0.713	0.713	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.007	0.004	8.287	0.246	0.246	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.906	0.934	6.113	1.354	1.354	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.782	-0.864	10.719	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.012	-0.002	12.580	0.090	0.090	0.000	0.000	0.000	0.000
11	A	9	GLN	0	-0.040	-0.015	13.463	0.010	0.010	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.945	0.977	15.084	0.209	0.209	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.002	-0.001	16.895	0.037	0.037	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.002	-0.004	18.587	0.026	0.026	0.000	0.000	0.000	0.000
15	A	13	TYR	0	0.025	0.010	19.844	0.023	0.023	0.000	0.000	0.000	0.000
16	A	14	TRP	0	-0.041	-0.023	20.093	0.023	0.023	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.012	0.001	22.845	0.015	0.015	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.015	-0.009	24.440	0.012	0.012	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.066	-0.024	25.180	0.011	0.011	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.812	0.879	26.934	0.080	0.080	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.017	0.018	29.342	0.007	0.007	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.004	0.008	26.706	0.005	0.005	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.027	-0.004	26.703	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.898	-0.936	28.730	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.030	-0.027	30.138	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	24	ASN	0	0.005	-0.004	27.316	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.002	0.019	27.974	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.017	0.006	26.079	0.007	0.007	0.000	0.000	0.000	0.000
29	A	27	ASN	0	-0.037	0.004	22.767	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.043	0.022	17.383	0.015	0.015	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.011	0.005	17.068	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.012	0.003	12.515	0.031	0.031	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.838	0.928	13.831	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.030	-0.032	8.421	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.881	-0.932	10.245	0.212	0.212	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.908	-0.953	5.815	1.158	1.158	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.777	0.845	8.935	-0.136	-0.136	0.000	0.000	0.000	0.000
38	A	36	PRO	0	-0.034	-0.021	6.631	0.029	0.029	0.000	0.000	0.000	0.000
39	A	37	GLU	-1	-0.810	-0.888	2.759	-0.299	1.277	1.320	-1.439	-1.457	-0.013
40	A	38	GLY	0	0.017	0.017	5.839	0.082	0.082	0.000	0.000	0.000	0.000
41	A	39	TYR	0	-0.064	-0.044	8.105	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.936	-0.971	11.108	-0.275	-0.275	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.039	-0.015	13.572	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	42	LYS	1	0.934	0.967	16.624	0.190	0.190	0.000	0.000	0.000	0.000
45	A	43	SER	0	-0.028	-0.017	18.482	0.018	0.018	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.029	0.014	20.398	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.039	-0.013	22.478	0.008	0.008	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.805	-0.892	25.114	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	47	TYR	0	-0.085	-0.053	22.656	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.034	-0.006	27.322	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	49	PHE	0	-0.047	-0.033	26.984	0.004	0.004	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.878	-0.955	30.074	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	51	TYR	0	-0.056	-0.047	22.364	0.000	0.000	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.884	-0.936	27.288	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	53	GLY	0	0.036	0.008	25.615	0.002	0.002	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.018	-0.012	21.453	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.749	-0.827	17.623	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	56	MET	0	-0.068	-0.029	16.114	0.020	0.020	0.000	0.000	0.000	0.000
59	A	57	TYR	0	0.057	0.027	12.040	0.005	0.005	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.001	0.009	13.691	0.022	0.022	0.000	0.000	0.000	0.000
61	A	59	LEU	0	0.030	0.034	9.528	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.040	-0.032	13.931	0.055	0.055	0.000	0.000	0.000	0.000
63	A	61	THR	0	0.018	0.017	17.449	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	62	ALA	0	0.048	0.022	19.425	0.020	0.020	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.028	-0.016	21.152	0.013	0.013	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.036	-0.014	24.740	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	65	SER	0	-0.052	-0.024	21.779	0.000	0.000	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.879	0.891	23.383	0.144	0.144	0.000	0.000	0.000	0.000
69	A	67	MET	0	0.038	0.027	22.302	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.935	0.939	22.318	0.106	0.106	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.751	-0.824	22.772	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.003	-0.002	18.292	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	71	TYR	0	-0.084	-0.057	17.289	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.906	-0.913	17.604	-0.202	-0.202	0.000	0.000	0.000	0.000
75	A	73	ASP	-1	-0.849	-0.905	17.712	-0.280	-0.280	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.811	-0.911	11.978	-0.541	-0.541	0.000	0.000	0.000	0.000
77	A	75	SER	0	-0.032	-0.025	14.906	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.827	0.912	16.627	0.220	0.220	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.032	-0.023	13.846	0.032	0.032	0.000	0.000	0.000	0.000
80	A	78	CYS	0	-0.024	0.012	14.895	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	79	LEU	0	0.000	0.002	9.453	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.027	-0.018	13.492	0.042	0.042	0.000	0.000	0.000	0.000
83	A	81	HIS	1	0.820	0.905	14.445	0.070	0.070	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.003	0.007	16.310	0.010	0.010	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.020	0.000	19.121	0.013	0.013	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.044	0.028	21.602	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.039	0.047	25.250	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.878	0.909	27.511	0.042	0.042	0.000	0.000	0.000	0.000
89	A	87	HIS	0	-0.052	-0.028	25.146	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.033	0.029	20.156	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.826	-0.903	16.611	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.030	-0.024	16.883	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.020	-0.014	11.317	0.018	0.018	0.000	0.000	0.000	0.000
94	A	92	HIS	0	0.006	-0.006	11.311	0.023	0.023	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.034	0.029	13.831	0.023	0.023	0.000	0.000	0.000	0.000
96	A	94	ASN	0	-0.051	-0.047	16.626	0.028	0.028	0.000	0.000	0.000	0.000
97	A	95	GLY	0	-0.029	-0.012	20.025	0.024	0.024	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.909	0.951	20.750	0.094	0.094	0.000	0.000	0.000	0.000
99	A	97	PRO	0	0.066	0.025	20.170	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.033	-0.021	21.961	0.022	0.022	0.000	0.000	0.000	0.000
101	A	99	SER	0	0.037	0.003	24.287	0.003	0.003	0.000	0.000	0.000	0.000
102	A	100	GLU	-1	-0.779	-0.842	25.278	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	101	PHE	0	0.014	0.002	20.698	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.023	0.011	24.269	0.002	0.002	0.000	0.000	0.000	0.000
105	A	103	THR	0	-0.045	-0.029	26.698	0.004	0.004	0.000	0.000	0.000	0.000
106	A	104	HIS	1	0.836	0.876	21.297	0.128	0.128	0.000	0.000	0.000	0.000
107	A	105	LEU	0	-0.011	0.014	21.909	0.001	0.001	0.000	0.000	0.000	0.000
108	A	106	MET	0	-0.006	0.011	23.189	0.011	0.011	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.009	0.020	23.255	0.007	0.007	0.000	0.000	0.000	0.000
110	A	108	HIS	0	0.010	-0.009	18.174	0.023	0.023	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.018	-0.002	21.121	0.013	0.013	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.851	0.896	22.940	0.015	0.015	0.000	0.000	0.000	0.000
113	A	111	PHE	0	0.012	0.001	21.877	0.010	0.010	0.000	0.000	0.000	0.000
114	A	112	LYS	1	0.866	0.925	16.587	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.855	-0.898	21.052	0.018	0.018	0.000	0.000	0.000	0.000
116	A	114	MET	0	0.012	0.013	24.462	0.010	0.010	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.063	-0.035	24.046	0.000	0.000	0.000	0.000	0.000	0.000
118	A	116	PRO	0	0.051	0.026	19.887	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.831	-0.906	18.588	0.106	0.106	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.822	0.925	18.433	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.858	0.936	11.151	0.167	0.167	0.000	0.000	0.000	0.000
122	A	120	ALA	0	-0.022	0.001	16.438	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.002	-0.007	17.898	0.024	0.024	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.011	0.001	20.300	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	123	HIS	1	0.806	0.887	22.538	0.101	0.101	0.000	0.000	0.000	0.000
126	A	124	THR	0	0.004	-0.033	25.764	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	125	HIS	0	-0.068	-0.051	28.169	0.012	0.012	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.021	0.024	30.143	0.000	0.000	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.092	0.051	32.674	0.004	0.004	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.051	-0.041	36.124	0.006	0.006	0.000	0.000	0.000	0.000
131	A	129	LEU	0	0.019	-0.004	32.685	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.010	-0.010	34.682	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	THR	0	-0.074	-0.039	37.840	0.003	0.003	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.017	-0.009	38.980	0.002	0.002	0.000	0.000	0.000	0.000
135	A	133	MET	0	-0.024	0.006	35.327	0.002	0.002	0.000	0.000	0.000	0.000
136	A	134	ASN	0	-0.043	-0.017	40.946	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.034	0.002	43.898	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.903	-0.959	45.819	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.931	-0.969	47.808	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	138	PHE	0	-0.023	-0.024	38.592	0.001	0.001	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.008	-0.005	41.362	0.001	0.001	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.894	-0.950	44.131	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.010	-0.001	44.046	0.001	0.001	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.014	0.008	38.012	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.001	-0.005	40.646	0.001	0.001	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.872	0.938	42.191	0.011	0.011	0.000	0.000	0.000	0.000
147	A	145	MET	0	0.012	0.010	37.595	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	MET	0	-0.014	-0.011	35.377	0.000	0.000	0.000	0.000	0.000	0.000
149	A	147	LYS	1	0.919	0.965	37.831	0.001	0.001	0.000	0.000	0.000	0.000
150	A	148	ILE	0	-0.030	0.009	39.494	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	HIS	0	-0.014	-0.017	33.373	0.003	0.003	0.000	0.000	0.000	0.000
152	A	150	PRO	0	0.020	-0.008	35.535	0.000	0.000	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.774	-0.866	31.202	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.046	0.021	31.485	0.000	0.000	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.028	-0.017	32.963	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.039	-0.014	29.033	0.003	0.003	0.000	0.000	0.000	0.000
157	A	155	PHE	0	0.016	0.006	24.331	0.005	0.005	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.016	-0.011	28.365	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	157	PRO	0	0.021	0.031	30.634	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	GLN	0	-0.043	-0.022	30.882	0.002	0.002	0.000	0.000	0.000	0.000
161	A	159	GLY	0	-0.006	-0.004	34.675	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	160	ILE	0	0.010	-0.005	31.990	0.000	0.000	0.000	0.000	0.000	0.000
163	A	161	SER	0	-0.063	-0.047	34.028	0.002	0.002	0.000	0.000	0.000	0.000
164	A	162	VAL	0	0.018	0.010	34.941	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.023	0.002	33.402	0.002	0.002	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.743	-0.862	36.605	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	165	PHE	0	-0.021	-0.012	32.883	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.833	-0.901	37.397	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	167	LYS	1	0.809	0.881	36.417	0.033	0.033	0.000	0.000	0.000	0.000
170	A	168	PRO	0	0.029	0.009	33.626	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.015	0.007	29.647	0.000	0.000	0.000	0.000	0.000	0.000
172	A	170	SER	0	0.033	0.007	29.676	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	171	VAL	0	0.071	0.027	29.423	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	172	GLU	-1	-0.770	-0.872	31.092	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.019	0.022	31.273	0.003	0.003	0.000	0.000	0.000	0.000
176	A	174	GLY	0	0.022	0.016	29.132	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	LEU	0	-0.024	-0.017	29.763	0.003	0.003	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.786	0.880	31.922	0.032	0.032	0.000	0.000	0.000	0.000
179	A	177	THR	0	-0.014	-0.026	28.829	0.001	0.001	0.000	0.000	0.000	0.000
180	A	178	VAL	0	-0.011	-0.015	27.746	0.003	0.003	0.000	0.000	0.000	0.000
181	A	179	GLU	-1	-0.895	-0.949	30.356	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.804	0.899	33.951	0.026	0.026	0.000	0.000	0.000	0.000
183	A	181	SER	0	-0.010	0.005	28.624	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.872	-0.913	29.802	0.009	0.009	0.000	0.000	0.000	0.000
185	A	183	GLY	0	-0.016	-0.006	29.541	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.781	0.901	29.898	0.010	0.010	0.000	0.000	0.000	0.000
187	A	185	ASP	-1	-0.789	-0.906	26.159	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	ALA	0	-0.019	-0.022	26.574	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.035	-0.003	28.959	0.006	0.006	0.000	0.000	0.000	0.000
190	A	188	LEU	0	0.019	0.004	31.113	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	189	TRP	0	-0.015	-0.021	28.413	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.778	-0.903	34.628	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.905	0.944	38.271	0.030	0.030	0.000	0.000	0.000	0.000
194	A	192	HIS	1	0.791	0.892	34.363	0.046	0.046	0.000	0.000	0.000	0.000
195	A	193	GLY	0	0.060	0.037	32.247	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	194	VAL	0	-0.015	-0.006	28.866	0.005	0.005	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.015	-0.013	25.819	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	196	ALA	0	0.021	0.018	24.957	0.010	0.010	0.000	0.000	0.000	0.000
199	A	197	PHE	0	0.011	-0.013	22.234	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.039	0.007	20.567	0.005	0.005	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.860	0.917	17.639	-0.082	-0.082	0.000	0.000	0.000	0.000
202	A	200	ASP	-1	-0.870	-0.935	14.355	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	201	VAL	0	0.007	-0.021	14.867	0.011	0.011	0.000	0.000	0.000	0.000
204	A	202	ALA	0	-0.020	-0.008	16.698	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	GLU	-1	-0.788	-0.872	18.326	0.016	0.016	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.038	-0.019	19.986	0.006	0.006	0.000	0.000	0.000	0.000
207	A	205	TYR	0	-0.057	-0.064	20.932	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.869	-0.945	22.426	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.744	0.864	23.197	0.023	0.023	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.002	-0.007	25.585	0.004	0.004	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.768	-0.834	25.679	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	210	ILE	0	-0.039	-0.007	27.875	0.004	0.004	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.009	-0.007	30.162	0.004	0.004	0.000	0.000	0.000	0.000
214	A	212	GLU	-1	-0.727	-0.862	31.550	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	213	LYS	1	0.822	0.905	32.329	0.029	0.029	0.000	0.000	0.000	0.000
216	A	214	ALA	0	-0.039	-0.018	34.507	0.003	0.003	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.040	0.010	36.194	0.002	0.002	0.000	0.000	0.000	0.000
218	A	216	GLU	-1	-0.893	-0.932	36.575	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	217	ILE	0	-0.031	-0.016	37.577	0.002	0.002	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.002	0.000	40.478	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.050	0.018	40.924	0.002	0.002	0.000	0.000	0.000	0.000
222	A	220	ARG	1	0.932	0.984	42.754	0.029	0.029	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.007	-0.011	44.610	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	LEU	0	0.009	0.003	45.684	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	SER	0	-0.059	-0.039	46.599	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.062	-0.030	48.124	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	GLY	0	-0.012	0.009	51.089	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.872	0.938	50.274	0.015	0.015	0.000	0.000	0.000	0.000
229	A	227	ASN	0	0.039	-0.013	47.136	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	PRO	0	-0.038	-0.014	49.150	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	THR	0	0.042	0.039	48.919	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	GLY	0	0.004	0.016	49.398	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)