FMO DATABASE

FMODB ID: MVYNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2611591.774002
FMO2-HF: Nuclear repulsion	2524262.124382
FMO2-HF: Total energy	-87329.64962
FMO2-MP2: Total energy	-87580.752481

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.
-17.136	-10.737	19.252	-11.689	-13.961	-0.052

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 : -0.002 / q_NPA : -0.027

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	0.020	-0.001	3.788	1.463	3.008	-0.012	-0.818	-0.715	0.003
4	A	4	ALA	0	-0.073	-0.043	6.209	0.355	0.355	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.031	0.020	7.810	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.025	-0.016	9.431	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.915	0.957	8.799	0.157	0.157	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.786	-0.893	6.454	-1.146	-1.146	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.846	-0.912	1.966	-15.787	-14.797	6.157	-3.698	-3.449	-0.052
10	A	10	LEU	0	-0.052	-0.005	1.938	0.851	1.123	4.496	-2.785	-1.983	-0.003
11	A	11	CYS	0	-0.157	-0.070	2.907	1.410	1.312	4.715	-1.851	-2.765	0.000
12	A	12	THR	0	0.038	0.027	4.237	-0.238	-0.220	0.000	-0.015	-0.003	0.000
13	A	14	SER	0	0.038	0.032	7.279	0.062	0.062	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.029	-0.014	10.685	0.109	0.109	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.956	0.991	13.066	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.038	-0.047	15.730	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.945	-0.978	18.860	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.060	-0.030	21.023	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.019	0.037	16.003	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.013	0.009	14.181	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.836	-0.881	10.052	0.286	0.286	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.048	-0.039	9.661	0.086	0.086	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.026	0.008	3.176	-0.387	-0.127	0.049	-0.078	-0.231	0.000
24	A	25	ASP	-1	-0.811	-0.885	6.172	0.069	0.069	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.023	-0.026	5.926	0.031	0.031	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.002	-0.010	9.660	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.834	0.918	6.100	0.426	0.426	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.897	0.953	9.142	0.108	0.108	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.003	0.016	5.429	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.024	0.001	9.512	0.045	0.045	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.026	-0.023	8.104	0.053	0.053	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.026	0.009	6.048	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.010	0.012	2.293	-0.906	-0.473	2.142	-0.839	-1.736	0.003
34	A	36	THR	0	0.031	0.008	4.081	0.201	0.425	0.001	-0.045	-0.181	0.000
35	A	37	GLY	0	0.025	-0.002	2.836	-0.980	0.777	0.519	-0.976	-1.300	0.000
36	A	38	ILE	0	-0.019	-0.008	2.650	-1.703	-0.838	1.170	-0.583	-1.451	-0.003
37	A	39	PRO	0	0.057	0.043	3.672	-0.549	-0.416	0.015	-0.001	-0.147	0.000
38	A	40	THR	0	0.010	0.003	7.001	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.107	-0.078	10.025	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.035	-0.036	7.190	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.846	-0.903	9.763	0.165	0.165	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.906	0.964	10.848	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.027	0.018	5.244	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.010	0.002	7.605	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.033	0.008	5.446	0.050	0.050	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.032	0.026	8.901	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.024	-0.026	11.708	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.032	-0.006	8.918	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.011	-0.029	12.354	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.030	0.050	8.881	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.044	0.014	13.025	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.002	-0.007	14.646	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.000	-0.001	12.113	0.023	0.023	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.029	0.027	10.887	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.017	0.002	13.222	0.054	0.054	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.030	0.005	12.879	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.043	-0.018	9.520	0.078	0.078	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.034	0.006	9.003	0.159	0.159	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.025	0.022	11.175	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.008	-0.008	11.183	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.005	0.024	7.822	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.012	-0.019	11.795	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.852	0.910	13.835	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.014	0.025	9.732	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.034	-0.015	13.799	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.013	0.001	12.682	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.027	0.010	10.663	0.058	0.058	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.021	-0.006	11.582	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.035	-0.002	10.824	0.045	0.045	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.756	-0.858	13.495	0.083	0.083	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.060	-0.037	14.775	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.037	-0.018	12.291	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.044	-0.032	15.761	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.019	0.015	14.047	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.003	0.001	17.954	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.025	-0.023	19.947	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.018	0.015	17.232	0.015	0.015	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.003	0.009	17.040	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.010	-0.033	20.059	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.042	0.032	21.415	0.008	0.008	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.055	-0.013	15.444	0.018	0.018	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.054	0.010	14.993	0.038	0.038	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.882	-0.936	17.959	0.192	0.192	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.054	-0.038	16.415	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.018	0.005	13.474	0.012	0.012	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.980	0.977	17.133	-0.223	-0.223	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.084	-0.054	17.952	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.031	0.004	14.653	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.015	0.013	18.458	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.843	-0.935	17.698	0.088	0.088	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.011	0.004	15.991	0.030	0.030	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.744	0.858	16.119	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.032	0.010	16.202	0.028	0.028	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.733	-0.835	18.421	0.067	0.067	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.056	-0.036	19.058	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.009	0.001	16.553	0.007	0.007	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.876	0.935	20.317	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.045	0.036	19.843	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.926	0.944	23.458	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.019	-0.007	25.842	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.053	0.020	23.285	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.010	0.007	22.117	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.029	0.000	25.435	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.940	0.963	26.555	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.024	-0.005	21.268	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.101	0.045	21.152	0.015	0.015	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.848	-0.922	23.922	0.111	0.111	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.921	0.971	22.527	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.025	-0.001	19.304	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.044	0.010	22.766	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.086	-0.039	22.746	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.010	0.006	20.306	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.015	0.016	23.158	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.012	0.012	21.904	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.019	0.011	21.557	0.016	0.016	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.066	-0.035	20.522	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.017	-0.021	21.197	0.013	0.013	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.745	-0.842	23.461	0.039	0.039	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.025	-0.004	23.525	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.020	-0.007	21.429	0.008	0.008	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.012	-0.010	25.063	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.013	0.003	25.231	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.001	-0.011	28.647	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.055	-0.013	30.999	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.013	0.006	29.261	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.006	0.002	28.190	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.966	0.964	31.468	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.083	0.046	32.977	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.105	-0.037	27.177	0.005	0.005	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.057	0.004	26.829	0.008	0.008	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.850	-0.916	29.986	0.076	0.076	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.802	0.881	28.263	-0.103	-0.103	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.025	0.011	25.243	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.052	0.010	28.571	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.093	-0.078	27.315	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.010	0.023	25.351	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.804	-0.902	27.465	0.066	0.066	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.018	-0.014	25.778	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.026	0.017	26.489	0.008	0.008	0.000	0.000	0.000	0.000
140	A	142	TRP	0	-0.004	-0.013	25.172	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.033	0.011	26.119	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.825	0.895	27.141	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.852	-0.929	28.118	0.032	0.032	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.003	0.029	26.460	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.811	0.873	29.955	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.021	0.036	30.870	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.014	0.012	34.212	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.010	-0.001	37.085	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.009	-0.005	34.234	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	PRO	0	-0.055	-0.036	34.875	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.907	-0.961	37.856	0.044	0.044	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.082	0.017	39.318	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.095	-0.029	34.230	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.035	-0.018	32.133	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.830	-0.883	35.296	0.049	0.049	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.011	0.006	33.704	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.077	-0.027	30.284	0.003	0.003	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.016	-0.016	33.575	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.819	0.906	29.556	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.037	0.010	30.417	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.937	-0.953	31.828	0.040	0.040	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.076	-0.043	30.457	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.036	0.015	30.906	0.005	0.005	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.049	-0.007	29.656	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.062	0.013	31.113	0.004	0.004	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.064	-0.048	33.375	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.021	-0.028	32.652	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.025	0.006	31.347	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	PRO	0	-0.031	0.018	34.791	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	TRP	0	-0.018	-0.026	34.364	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.829	-0.917	39.724	0.025	0.025	0.000	0.000	0.000	0.000
172	A	174	CYS	0	-0.156	-0.071	40.217	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.003	0.000	45.479	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	221	CYS	0	-0.054	0.025	43.225	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.062	0.017	46.726	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.887	-0.981	41.620	0.040	0.040	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.041	0.001	41.206	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.011	-0.006	43.313	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.046	-0.026	37.918	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.030	0.016	37.580	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.859	0.942	41.071	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.027	-0.040	44.197	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.008	0.002	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.024	-0.012	38.935	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.070	-0.032	41.698	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.914	0.968	43.886	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.006	-0.001	40.014	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.012	-0.033	40.422	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.902	-0.927	41.744	0.024	0.024	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.841	0.905	39.512	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.003	0.015	34.682	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.040	0.009	34.556	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.000	-0.016	34.338	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	MET	0	0.016	0.039	35.426	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.864	-0.928	37.475	0.022	0.022	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.038	-0.002	36.693	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.040	-0.002	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	GLN	0	0.026	0.001	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	ASN	0	0.038	0.000	40.719	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.014	0.000	41.899	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.030	-0.017	44.017	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.011	0.007	44.322	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.014	-0.002	45.857	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.064	0.032	43.756	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.040	-0.008	40.390	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.890	0.935	43.514	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.828	-0.887	45.107	0.019	0.019	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.025	-0.010	46.080	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.888	0.940	48.933	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	213	THR	0	0.066	0.016	48.569	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.814	-0.893	51.208	0.025	0.025	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.052	-0.047	54.056	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.011	0.005	48.394	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.829	0.909	50.807	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.014	0.001	51.608	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	VAL	0	0.003	0.022	49.989	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	PRO	0	0.024	0.009	47.851	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)