FMO DATABASE

FMODB ID: 7G51K

Calculation Name: 2FPN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPN

Chain ID: A

ChEMBL ID:

UniProt ID: O32277

Base Structure: X-ray

Registration Date: 2023-06-19

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2203357.512709
FMO2-HF: Nuclear repulsion	2115162.015255
FMO2-HF: Total energy	-88195.497455
FMO2-MP2: Total energy	-88450.882788

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:LEU)

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

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.
-5.637	-0.629	0.295	-2.507	-2.794	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.024

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	PRO	0	0.038	0.003	3.736	-2.012	-0.118	-0.006	-0.975	-0.912	0.004
4	A	4	LEU	0	0.006	0.012	6.600	0.324	0.324	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.001	0.010	3.487	0.044	0.348	0.012	-0.099	-0.216	0.000
6	A	6	GLN	0	-0.028	-0.017	3.390	0.792	1.813	0.023	-0.377	-0.667	0.000
7	A	7	MET	0	-0.061	-0.033	5.745	0.531	0.531	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.019	0.021	8.754	0.216	0.216	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.867	-0.944	5.802	-0.946	-0.946	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.088	-0.044	9.137	0.185	0.185	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.037	-0.025	10.828	0.091	0.091	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.882	-0.937	11.792	-0.424	-0.424	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.915	0.966	7.874	0.430	0.430	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.112	-0.035	14.747	0.052	0.052	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.927	-0.971	16.966	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.096	-0.049	16.833	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.011	0.006	17.134	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.028	-0.008	13.251	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.842	-0.909	17.740	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.877	0.921	18.858	0.307	0.307	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.025	0.001	14.125	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.004	-0.030	16.171	0.059	0.059	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.038	0.002	11.468	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.022	0.012	15.246	0.051	0.051	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.042	0.034	16.253	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.934	0.957	18.104	0.192	0.192	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.033	-0.017	21.336	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.032	23.448	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.029	0.010	26.815	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.035	-0.027	29.475	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.012	0.003	31.488	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.008	-0.026	35.261	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.770	-0.882	37.951	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.981	0.976	39.247	0.045	0.045	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.805	-0.889	35.789	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.006	0.004	33.281	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.036	-0.004	34.993	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.019	0.024	36.069	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.961	0.989	26.639	0.112	0.112	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.015	0.005	31.928	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.037	-0.010	33.241	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.928	0.951	31.472	0.075	0.075	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.006	0.013	26.999	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.915	0.971	29.776	0.082	0.082	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.048	-0.015	32.435	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.911	-0.955	26.275	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.042	-0.031	23.656	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.915	0.936	27.917	0.084	0.084	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.010	0.022	24.031	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.054	-0.021	22.982	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.876	-0.917	29.382	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.036	-0.049	28.529	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.020	0.022	33.677	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.052	-0.036	34.733	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.012	0.009	36.248	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.858	0.905	37.501	0.064	0.064	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.749	-0.853	36.906	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.835	-0.894	39.994	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.794	0.887	41.856	0.061	0.061	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.030	-0.024	34.910	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.015	-0.005	36.690	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.844	0.909	32.149	0.106	0.106	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.020	0.000	32.314	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.008	-0.022	29.295	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.025	0.021	28.931	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.017	-0.005	27.366	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.055	0.027	23.409	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.032	-0.001	24.740	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.799	-0.876	21.788	-0.178	-0.178	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.975	0.954	23.058	0.106	0.106	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.925	0.984	21.627	0.139	0.139	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.056	-0.057	18.436	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.801	0.921	16.956	0.231	0.231	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.000	0.030	18.194	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.011	-0.017	20.214	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.028	0.009	17.872	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.774	0.860	22.483	0.235	0.235	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.002	0.012	23.157	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.004	0.004	25.247	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	0.003	27.112	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.018	-0.008	29.677	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.032	0.019	31.720	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.015	-0.009	34.470	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.027	0.012	37.101	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.949	0.974	40.345	0.057	0.057	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.894	0.928	36.650	0.077	0.077	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.022	0.024	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.004	-0.009	37.446	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.017	0.037	36.791	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.029	0.023	32.803	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.020	-0.036	31.639	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.001	-0.008	26.174	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.002	0.010	24.495	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.029	-0.014	21.549	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.046	-0.041	17.276	0.028	0.028	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.809	-0.895	19.200	-0.282	-0.282	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.044	0.014	15.050	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.031	0.000	17.786	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.016	-0.030	17.375	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.014	-0.006	18.882	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.802	-0.882	18.876	-0.201	-0.201	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.029	0.029	14.343	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.049	-0.020	11.444	0.064	0.064	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.890	-0.949	13.099	-0.281	-0.281	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.003	-0.042	8.263	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.066	0.019	6.894	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.041	0.020	2.808	-4.297	-2.653	0.267	-1.050	-0.861	-0.012
108	A	108	ASP	-1	-0.824	-0.876	5.874	-0.354	-0.354	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.021	-0.010	9.191	0.060	0.060	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.012	-0.002	6.597	0.041	0.041	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.875	-0.941	4.633	-0.572	-0.427	-0.001	-0.006	-0.138	0.000
112	A	112	GLN	0	-0.046	-0.024	8.505	0.178	0.178	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.021	0.029	11.923	0.076	0.076	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.882	-0.961	8.400	-0.422	-0.422	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.858	0.920	8.667	0.384	0.384	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.840	-0.907	13.361	-0.270	-0.270	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.010	-0.002	14.792	0.042	0.042	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.019	-0.003	13.510	0.032	0.032	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.013	0.003	17.528	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.065	-0.018	19.697	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.093	-0.071	18.719	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.047	-0.012	21.155	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.870	-0.923	20.185	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.884	0.951	10.561	0.248	0.248	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.003	16.074	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.010	-0.010	14.742	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.017	0.002	11.056	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.064	-0.034	13.066	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.057	0.014	10.654	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.067	-0.030	13.557	0.039	0.039	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.058	0.035	11.574	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.070	-0.047	15.881	0.052	0.052	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.076	0.031	18.688	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.060	-0.029	19.912	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.005	-0.012	21.608	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.818	-0.921	23.759	-0.103	-0.103	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.944	-0.964	25.440	-0.099	-0.099	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.024	0.012	28.406	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.000	-0.007	30.262	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.007	-0.011	32.797	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.014	0.021	26.432	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.000	-0.005	29.108	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.034	-0.018	31.079	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.053	0.016	31.464	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.972	1.010	27.468	0.041	0.041	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.929	0.953	31.369	0.046	0.046	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.044	0.028	34.193	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.005	-0.007	32.765	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.008	0.013	30.807	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.037	0.019	34.467	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.011	0.003	36.737	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.085	-0.056	34.544	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.989	-0.984	37.362	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.038	-0.015	38.962	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.015	-0.007	40.223	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.037	-0.033	40.658	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.951	0.967	42.693	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.149	-0.077	43.756	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.041	-0.011	38.816	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.779	-0.886	41.555	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.024	0.030	38.912	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.023	0.000	39.622	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.019	-0.007	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.913	-0.950	38.771	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.034	-0.024	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.030	0.013	36.828	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.003	-0.012	38.570	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.069	0.030	36.667	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.013	0.007	39.458	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.031	-0.018	38.362	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.010	-0.002	42.297	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.013	0.013	43.039	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.031	-0.010	44.752	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.059	0.069	44.411	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.952	-0.978	46.846	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.909	-0.971	45.713	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.061	-0.024	46.784	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.910	-0.943	52.510	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.928	-0.964	54.197	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.054	-0.052	53.392	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.003	0.007	53.493	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.001	0.001	53.795	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.002	0.000	54.718	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.047	0.029	53.627	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.943	0.966	48.197	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	HIS	1	0.786	0.874	47.059	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.861	0.945	50.142	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.051	0.003	47.954	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.028	-0.036	48.787	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.114	0.072	43.835	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.017	0.008	45.703	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.012	0.014	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	-0.020	42.407	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.015	0.005	37.589	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.903	0.949	40.619	0.033	0.033	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.007	0.018	36.938	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.017	0.006	38.577	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.007	0.004	38.227	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.004	-0.011	37.624	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.066	0.040	35.212	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.019	-0.015	36.232	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.880	0.929	38.613	0.054	0.054	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.005	0.014	34.770	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.020	0.001	40.122	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.025	0.001	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.077	-0.037	42.883	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.039	0.016	43.644	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.019	0.004	46.326	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.026	0.042	49.079	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.021	-0.018	51.637	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.007	-0.021	50.629	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.006	0.009	48.255	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.021	-0.006	51.358	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.010	-0.002	53.938	-0.001	-0.001	0.000	0.000	0.000	0.000

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