FMO DATABASE

FMODB ID: 7276K

Calculation Name: 4PO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PO4

Chain ID: A

ChEMBL ID:

UniProt ID: A0A088

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2613036.379135
FMO2-HF: Nuclear repulsion	2525705.840182
FMO2-HF: Total energy	-87330.538953
FMO2-MP2: Total energy	-87582.068024

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:ALA)

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

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.
-22.292	-15.836	17.881	-9.723	-14.611	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / 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	PHE	0	0.016	0.017	3.857	1.762	3.170	-0.012	-0.713	-0.682	0.001
4	A	4	ALA	0	-0.065	-0.038	6.276	0.254	0.254	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.031	0.022	7.646	-0.192	-0.192	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.019	-0.009	9.491	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.879	0.940	8.834	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.749	-0.866	6.662	-0.969	-0.969	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.852	-0.922	1.956	-15.886	-15.499	6.467	-3.504	-3.350	-0.048
10	A	10	LEU	0	-0.070	-0.015	2.296	0.294	1.306	1.113	-0.916	-1.209	0.000
11	A	11	CYS	0	-0.102	-0.049	2.977	1.018	1.425	3.021	-1.222	-2.206	0.001
12	A	12	THR	0	0.021	0.004	4.582	-0.315	-0.349	-0.001	-0.009	0.044	0.000
13	A	14	SER	0	0.024	0.023	7.497	0.095	0.095	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.039	-0.005	11.168	0.127	0.127	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.969	0.996	13.129	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.011	-0.030	15.791	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.954	-0.984	19.325	0.040	0.040	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.053	-0.017	21.298	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.002	0.018	17.164	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.051	0.032	14.907	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.849	-0.910	10.222	0.396	0.396	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.053	-0.033	9.998	0.071	0.071	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.014	-0.002	3.593	-0.241	-0.078	0.009	-0.044	-0.128	0.000
24	A	25	ASP	-1	-0.788	-0.881	6.610	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.020	-0.023	5.830	0.030	0.030	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.014	-0.005	9.689	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.791	0.909	6.272	0.597	0.597	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.888	0.939	9.183	0.190	0.190	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.013	0.028	5.509	0.018	0.018	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.025	-0.002	9.679	0.062	0.062	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.025	-0.017	8.189	0.074	0.074	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.031	0.007	5.969	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.012	0.011	2.337	-0.876	-0.232	1.487	-0.679	-1.452	0.004
34	A	36	THR	0	0.002	-0.012	3.074	-0.526	0.651	0.174	-0.662	-0.688	-0.006
35	A	37	GLY	0	0.048	0.011	2.435	-4.086	-2.451	3.660	-2.487	-2.807	0.006
36	A	38	ILE	0	-0.011	0.000	2.762	-2.371	-2.704	1.933	0.366	-1.966	-0.002
37	A	39	PRO	0	0.040	0.031	3.426	-0.395	-0.405	0.030	0.147	-0.167	0.000
38	A	40	THR	0	-0.005	-0.001	6.789	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.080	-0.064	9.998	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.022	-0.034	7.466	-0.111	-0.111	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.805	-0.877	9.918	0.190	0.190	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.870	0.952	11.280	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.011	0.016	5.557	0.027	0.027	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.002	0.008	7.923	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.034	0.007	5.543	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.019	0.029	8.885	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.011	-0.017	11.821	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.062	-0.038	8.899	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.013	-0.028	12.659	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.018	0.031	9.177	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.028	0.003	13.326	0.011	0.011	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.004	-0.006	14.924	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.010	0.007	12.001	0.008	0.008	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.013	0.018	11.004	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.034	-0.013	12.970	0.051	0.051	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.013	0.007	11.961	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.036	-0.004	9.017	0.101	0.101	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.073	0.014	8.364	0.163	0.163	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.010	0.024	10.784	0.004	0.004	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.020	0.004	10.960	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.031	-0.002	7.300	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.024	-0.019	11.319	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.839	0.920	13.135	-0.348	-0.348	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.034	-0.006	9.922	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.027	-0.025	13.875	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.038	-0.037	13.128	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.020	0.009	10.761	0.057	0.057	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.009	-0.001	11.895	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.043	0.009	10.858	0.037	0.037	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.741	-0.841	13.365	0.037	0.037	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.051	-0.031	15.125	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.050	-0.032	12.254	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.013	-0.011	16.288	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.023	0.022	14.132	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	GLN	0	0.007	0.001	18.117	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.024	-0.020	19.893	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.018	0.012	17.033	0.011	0.011	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.008	0.011	16.868	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.015	-0.016	19.939	0.005	0.005	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.040	0.027	21.080	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.067	-0.022	15.354	0.021	0.021	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.076	0.024	14.875	0.036	0.036	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.856	-0.928	17.918	0.181	0.181	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.048	-0.039	16.019	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.026	-0.009	13.298	0.016	0.016	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.984	0.982	17.070	-0.238	-0.238	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.052	-0.024	17.932	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.039	0.006	14.701	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.014	-0.001	18.590	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.779	-0.867	17.859	0.063	0.063	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.021	-0.010	16.049	0.029	0.029	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.748	0.859	16.426	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.034	0.005	16.073	0.022	0.022	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.733	-0.841	18.267	0.037	0.037	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.044	-0.024	19.188	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.031	-0.016	16.659	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.877	0.933	20.628	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.026	0.034	19.838	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.941	0.954	23.524	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.059	-0.019	25.900	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.060	0.023	23.108	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.004	0.006	22.053	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.016	0.002	25.378	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.951	0.968	26.844	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.025	0.004	21.175	0.010	0.010	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.092	0.032	20.897	0.016	0.016	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.810	-0.909	23.689	0.108	0.108	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.858	0.926	22.221	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.018	0.009	19.317	0.007	0.007	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.032	0.002	22.932	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.069	-0.039	22.853	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.027	0.002	20.487	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.052	0.034	23.469	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.002	0.007	22.373	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.001	-0.001	21.499	0.015	0.015	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.067	-0.054	20.869	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.020	0.001	21.115	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.741	-0.861	23.345	0.016	0.016	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.038	-0.017	23.637	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.035	-0.015	21.334	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.009	-0.007	25.161	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.012	0.014	25.198	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.024	-0.004	28.724	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.048	-0.019	31.190	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.040	0.014	29.168	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.034	-0.011	28.220	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.975	0.971	31.491	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.085	0.048	33.254	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.127	-0.054	26.982	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.068	0.016	26.525	0.008	0.008	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.852	-0.914	29.647	0.073	0.073	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.812	0.902	28.250	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.037	0.003	25.215	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.033	0.006	28.614	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.058	-0.052	27.314	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.028	0.001	25.689	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.810	-0.907	27.785	0.063	0.063	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.018	-0.010	26.326	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.010	0.008	26.521	0.008	0.008	0.000	0.000	0.000	0.000
140	A	142	TRP	0	-0.025	-0.024	25.287	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.048	0.008	26.062	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.834	0.916	27.416	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.826	-0.895	28.096	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.055	-0.016	26.465	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.822	0.880	30.000	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.010	0.027	30.714	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.002	0.010	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.031	-0.026	37.256	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.003	-0.005	34.230	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	PRO	0	-0.065	-0.040	34.696	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.836	-0.929	37.750	0.039	0.039	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.007	0.002	39.049	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.056	-0.022	34.147	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.026	-0.008	31.885	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.837	-0.898	35.130	0.044	0.044	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.030	-0.022	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.070	-0.018	30.490	0.003	0.003	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.031	-0.030	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.811	0.914	29.393	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.073	-0.014	30.463	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.871	-0.919	32.185	0.036	0.036	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.107	-0.051	30.899	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.028	0.013	31.014	0.005	0.005	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.044	-0.008	29.696	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.038	0.002	31.226	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	HIS	0	0.005	0.009	33.277	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.050	-0.056	32.554	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.031	0.013	31.237	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	PRO	0	-0.024	0.021	34.846	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	TRP	0	-0.026	-0.031	34.374	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.826	-0.916	39.667	0.015	0.015	0.000	0.000	0.000	0.000
172	A	174	CYS	0	-0.103	-0.058	40.195	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.009	-0.004	45.800	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	221	CYS	0	-0.018	0.033	43.207	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.038	-0.004	46.272	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.856	-0.945	41.485	0.032	0.032	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.016	0.001	41.197	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.026	-0.005	43.307	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.025	-0.013	37.750	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.030	0.021	37.334	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.848	0.929	40.840	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.018	-0.029	44.063	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.016	-0.006	37.049	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.039	-0.010	39.087	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.047	-0.031	41.673	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.893	0.960	43.786	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.000	0.006	40.069	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.015	-0.039	40.822	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.935	-0.958	41.312	0.020	0.020	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.868	0.925	39.711	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.006	0.013	34.945	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.078	0.027	34.588	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.012	-0.002	34.539	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	MET	0	-0.022	0.030	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.823	-0.899	37.615	0.015	0.015	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.065	-0.030	36.432	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.001	0.012	37.978	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	GLN	0	-0.028	-0.019	38.861	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	ASN	0	0.019	-0.005	40.957	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.015	-0.001	42.053	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.029	-0.007	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.024	0.012	44.209	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.016	-0.004	45.909	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.089	0.038	43.530	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.021	-0.013	40.521	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.863	0.927	43.603	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.835	-0.894	45.114	0.013	0.013	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.005	-0.003	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.860	0.921	48.909	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	213	THR	0	0.074	0.030	48.432	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.794	-0.887	50.999	0.020	0.020	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.050	-0.038	53.998	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.027	0.021	48.230	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.795	0.883	50.753	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.028	-0.010	51.808	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	VAL	0	0.005	0.018	50.105	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	PRO	0	-0.010	0.003	47.890	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:ALA)