FMO DATABASE

FMODB ID: XY22P

Calculation Name: 4ANN-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ANN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G185

Base Structure: X-ray

Registration Date: 2017-11-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	178
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1932262.623278
FMO2-HF: Nuclear repulsion	1860959.039034
FMO2-HF: Total energy	-71303.584244
FMO2-MP2: Total energy	-71515.22232

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:29:ACE)

Summations of interaction energy for fragment #1(A:29:ACE)

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.
-1.186	0.175	-0.013	-0.623	-0.725	-0.002

Interaction energy analysis for fragmet #1(A:29:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.023

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	31	ASP	-1	-0.787	-0.889	3.852	-0.591	0.698	-0.011	-0.601	-0.677	-0.002
4	A	32	MET	0	-0.078	-0.003	4.206	0.310	0.432	-0.001	-0.018	-0.103	0.000
5	A	33	ARG	1	0.862	0.917	4.793	-0.164	-0.214	-0.001	-0.004	0.055	0.000
6	A	34	GLU	-1	-0.890	-0.957	7.191	0.499	0.499	0.000	0.000	0.000	0.000
7	A	35	ILE	0	-0.041	-0.013	9.468	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	36	PRO	0	0.050	0.017	12.743	0.020	0.020	0.000	0.000	0.000	0.000
9	A	37	LYS	1	0.846	0.922	15.393	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	38	SER	0	-0.059	-0.013	18.728	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	39	SER	0	-0.060	-0.037	17.038	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	40	ILE	0	-0.003	0.010	17.694	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	41	LYS	1	0.964	0.991	20.979	0.027	0.027	0.000	0.000	0.000	0.000
14	A	42	PRO	0	0.073	0.020	24.536	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	43	GLU	-1	-0.896	-0.956	26.053	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	44	HIS	0	-0.013	-0.027	23.608	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	45	PHE	0	0.033	0.011	22.098	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	46	HIS	0	-0.056	-0.005	22.553	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	47	LEU	0	-0.011	-0.027	23.375	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	48	MET	0	0.001	0.013	18.390	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	49	TYR	0	0.064	0.037	18.938	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	50	LEU	0	-0.024	-0.008	20.765	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	51	LEU	0	-0.042	-0.028	15.018	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	52	GLU	-1	-0.861	-0.916	16.396	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	53	GLN	0	-0.073	-0.015	18.083	0.013	0.013	0.000	0.000	0.000	0.000
26	A	54	HIS	0	-0.034	-0.028	20.673	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	55	SER	0	0.012	-0.004	20.767	0.012	0.012	0.000	0.000	0.000	0.000
28	A	56	PRO	0	-0.008	-0.005	21.721	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	57	TYR	0	0.003	-0.011	21.781	0.003	0.003	0.000	0.000	0.000	0.000
30	A	58	PHE	0	-0.052	-0.025	16.191	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	59	ILE	0	-0.007	0.013	13.006	0.026	0.026	0.000	0.000	0.000	0.000
32	A	60	ASP	-1	-0.863	-0.915	15.970	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	61	ALA	0	0.022	-0.001	13.631	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	62	GLU	-1	-0.908	-0.944	13.735	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	63	LEU	0	-0.039	-0.017	13.653	0.006	0.006	0.000	0.000	0.000	0.000
36	A	64	THR	0	-0.049	-0.028	13.540	0.033	0.033	0.000	0.000	0.000	0.000
37	A	65	GLU	-1	-0.873	-0.937	15.433	0.057	0.057	0.000	0.000	0.000	0.000
38	A	66	LEU	0	-0.036	-0.007	13.248	0.006	0.006	0.000	0.000	0.000	0.000
39	A	67	ARG	1	0.912	0.933	17.266	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	68	ASP	-1	-0.855	-0.933	17.917	0.112	0.112	0.000	0.000	0.000	0.000
41	A	69	SER	0	-0.022	-0.013	13.027	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	70	PHE	0	0.042	0.024	14.584	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.046	-0.034	9.964	0.012	0.012	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.008	-0.001	10.008	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	73	HIS	0	-0.012	-0.009	8.880	0.017	0.017	0.000	0.000	0.000	0.000
46	A	74	TYR	0	0.007	0.003	7.562	0.029	0.029	0.000	0.000	0.000	0.000
47	A	75	ASP	-1	-0.788	-0.872	11.071	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	76	ILE	0	-0.062	-0.032	9.568	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	77	ASN	0	0.004	-0.008	13.046	0.005	0.005	0.000	0.000	0.000	0.000
50	A	78	ASP	-1	-0.868	-0.956	16.154	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	79	ASN	0	-0.208	-0.117	18.814	0.032	0.032	0.000	0.000	0.000	0.000
52	A	80	HIS	0	-0.001	0.010	16.676	0.012	0.012	0.000	0.000	0.000	0.000
53	A	81	THR	0	-0.044	-0.017	17.046	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	82	PRO	0	0.052	0.021	14.122	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	83	PHE	0	0.034	0.005	16.052	0.056	0.056	0.000	0.000	0.000	0.000
56	A	84	ASP	-1	-0.852	-0.942	15.001	-0.372	-0.372	0.000	0.000	0.000	0.000
57	A	85	ASN	0	-0.045	-0.021	17.457	0.010	0.010	0.000	0.000	0.000	0.000
58	A	86	ILE	0	-0.013	-0.007	19.827	0.030	0.030	0.000	0.000	0.000	0.000
59	A	87	LYS	1	0.925	0.978	18.260	0.293	0.293	0.000	0.000	0.000	0.000
60	A	88	SER	0	-0.038	-0.011	23.509	0.013	0.013	0.000	0.000	0.000	0.000
61	A	89	PHE	0	-0.029	-0.008	23.796	0.012	0.012	0.000	0.000	0.000	0.000
62	A	90	THR	0	-0.002	-0.016	27.576	0.002	0.002	0.000	0.000	0.000	0.000
63	A	91	LYS	1	0.950	0.982	30.323	0.079	0.079	0.000	0.000	0.000	0.000
64	A	92	ASN	0	0.037	0.006	31.603	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	93	GLU	-1	-0.766	-0.859	29.106	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	94	LYS	1	0.825	0.919	26.095	0.131	0.131	0.000	0.000	0.000	0.000
67	A	95	LEU	0	0.012	-0.002	27.448	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	96	ARG	1	0.818	0.904	29.332	0.109	0.109	0.000	0.000	0.000	0.000
69	A	97	TYR	0	0.011	0.010	23.267	0.004	0.004	0.000	0.000	0.000	0.000
70	A	98	LEU	0	-0.012	-0.017	24.050	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	99	LEU	0	0.005	0.018	26.290	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	100	ASN	0	-0.032	-0.021	26.587	0.008	0.008	0.000	0.000	0.000	0.000
73	A	101	ILE	0	-0.005	0.004	22.080	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	102	LYS	1	1.004	1.011	24.387	0.095	0.095	0.000	0.000	0.000	0.000
75	A	103	ASN	0	0.008	-0.002	25.985	0.013	0.013	0.000	0.000	0.000	0.000
76	A	104	LEU	0	0.018	0.008	19.811	0.005	0.005	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.919	-0.956	23.875	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	106	GLU	-1	-0.963	-0.979	26.372	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	107	VAL	0	-0.033	-0.021	21.069	0.010	0.010	0.000	0.000	0.000	0.000
80	A	108	ASN	0	0.019	0.016	24.428	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	109	ARG	1	0.889	0.964	26.257	0.108	0.108	0.000	0.000	0.000	0.000
82	A	110	THR	0	-0.122	-0.071	24.401	0.007	0.007	0.000	0.000	0.000	0.000
83	A	111	ARG	1	0.962	0.972	24.309	0.065	0.065	0.000	0.000	0.000	0.000
84	A	112	TYR	0	-0.071	-0.050	19.634	0.006	0.006	0.000	0.000	0.000	0.000
85	A	113	THR	0	-0.026	-0.010	18.645	0.001	0.001	0.000	0.000	0.000	0.000
86	A	114	PHE	0	0.041	0.014	16.641	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	115	VAL	0	0.022	0.019	13.638	0.034	0.034	0.000	0.000	0.000	0.000
88	A	116	LEU	0	0.009	0.017	16.020	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	117	ALA	0	0.056	0.003	13.701	0.028	0.028	0.000	0.000	0.000	0.000
90	A	118	PRO	0	0.008	-0.002	14.002	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	119	ASP	-1	-0.890	-0.937	9.010	-1.095	-1.095	0.000	0.000	0.000	0.000
92	A	120	GLU	-1	-0.839	-0.895	10.389	-0.912	-0.912	0.000	0.000	0.000	0.000
93	A	121	LEU	0	-0.068	-0.012	12.758	0.087	0.087	0.000	0.000	0.000	0.000
94	A	122	PHE	0	0.026	0.006	11.140	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	123	PHE	0	-0.012	-0.015	17.082	0.027	0.027	0.000	0.000	0.000	0.000
96	A	124	THR	0	0.076	0.045	20.571	0.000	0.000	0.000	0.000	0.000	0.000
97	A	125	ARG	1	0.953	0.973	22.757	0.123	0.123	0.000	0.000	0.000	0.000
98	A	126	ASP	-1	-0.911	-0.953	25.257	-0.094	-0.094	0.000	0.000	0.000	0.000
99	A	127	GLY	0	-0.045	-0.013	24.910	0.006	0.006	0.000	0.000	0.000	0.000
100	A	128	LEU	0	-0.029	-0.014	25.034	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	129	PRO	0	-0.028	0.005	21.288	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	130	ILE	0	-0.026	-0.005	17.310	0.019	0.019	0.000	0.000	0.000	0.000
103	A	131	ALA	0	0.027	0.012	16.127	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	132	LYS	1	0.899	0.952	6.981	1.708	1.708	0.000	0.000	0.000	0.000
105	A	133	THR	0	-0.090	-0.068	10.302	0.055	0.055	0.000	0.000	0.000	0.000
106	A	134	ARG	1	0.854	0.917	12.256	0.239	0.239	0.000	0.000	0.000	0.000
107	A	135	GLY	0	0.005	0.018	15.115	0.007	0.007	0.000	0.000	0.000	0.000
108	A	136	LEU	0	-0.069	-0.044	17.299	0.009	0.009	0.000	0.000	0.000	0.000
109	A	137	GLN	0	0.076	0.030	20.744	0.009	0.009	0.000	0.000	0.000	0.000
110	A	138	ASN	0	-0.108	-0.060	23.670	0.008	0.008	0.000	0.000	0.000	0.000
111	A	139	VAL	0	-0.086	-0.048	20.806	0.011	0.011	0.000	0.000	0.000	0.000
112	A	140	VAL	0	0.028	0.017	15.966	0.012	0.012	0.000	0.000	0.000	0.000
113	A	141	ASP	-1	-0.848	-0.897	15.817	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	142	PRO	0	-0.010	-0.028	13.911	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.023	0.029	16.450	0.017	0.017	0.000	0.000	0.000	0.000
116	A	144	PRO	0	-0.010	0.011	19.501	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	145	VAL	0	0.042	0.017	19.947	0.009	0.009	0.000	0.000	0.000	0.000
118	A	146	SER	0	-0.014	-0.011	22.740	0.005	0.005	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.851	-0.925	25.638	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	148	ALA	0	-0.024	-0.020	27.709	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.843	-0.938	20.688	-0.204	-0.204	0.000	0.000	0.000	0.000
122	A	150	PHE	0	0.038	0.016	22.655	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.010	-0.002	24.157	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	152	THR	0	0.004	0.000	23.395	0.002	0.002	0.000	0.000	0.000	0.000
125	A	153	ARG	1	0.886	0.947	16.036	0.283	0.283	0.000	0.000	0.000	0.000
126	A	154	TYR	0	-0.046	-0.042	21.892	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	155	LYS	1	0.826	0.900	23.957	0.108	0.108	0.000	0.000	0.000	0.000
128	A	156	ALA	0	0.032	0.027	21.307	0.004	0.004	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.015	0.008	18.125	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	158	VAL	0	0.003	0.001	21.859	0.005	0.005	0.000	0.000	0.000	0.000
131	A	159	ILE	0	-0.022	-0.014	24.683	0.007	0.007	0.000	0.000	0.000	0.000
132	A	160	CYS	0	-0.046	-0.022	20.442	0.000	0.000	0.000	0.000	0.000	0.000
133	A	161	ALA	0	-0.004	0.005	22.502	0.002	0.002	0.000	0.000	0.000	0.000
134	A	162	PHE	0	-0.041	-0.030	23.842	0.012	0.012	0.000	0.000	0.000	0.000
135	A	163	ASN	0	-0.013	-0.003	25.079	0.012	0.012	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.918	-0.962	21.848	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.881	0.940	21.120	0.103	0.103	0.000	0.000	0.000	0.000
138	A	166	GLN	0	-0.068	-0.020	21.927	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	167	SER	0	0.017	0.014	17.537	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	168	PHE	0	0.048	-0.003	15.921	0.019	0.019	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.823	-0.906	13.594	-0.405	-0.405	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.038	-0.025	17.118	0.030	0.030	0.000	0.000	0.000	0.000
143	A	171	LEU	0	-0.090	-0.051	20.253	0.019	0.019	0.000	0.000	0.000	0.000
144	A	172	VAL	0	-0.029	-0.022	19.109	0.016	0.016	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.958	-0.967	16.617	-0.215	-0.215	0.000	0.000	0.000	0.000
146	A	174	GLY	0	-0.015	0.012	21.415	0.017	0.017	0.000	0.000	0.000	0.000
147	A	175	ASN	0	-0.065	-0.037	24.759	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	176	LEU	0	0.071	0.022	25.749	0.004	0.004	0.000	0.000	0.000	0.000
149	A	177	GLU	-1	-0.871	-0.947	28.426	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.116	-0.046	31.121	0.006	0.006	0.000	0.000	0.000	0.000
151	A	179	HIS	0	-0.054	-0.024	26.781	0.001	0.001	0.000	0.000	0.000	0.000
152	A	180	LYS	1	0.886	0.943	30.094	0.070	0.070	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.069	0.025	30.211	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	182	THR	0	-0.071	-0.026	31.220	0.008	0.008	0.000	0.000	0.000	0.000
155	A	183	PRO	0	0.046	0.000	33.598	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	184	PHE	0	-0.006	-0.003	29.254	0.001	0.001	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.738	-0.866	28.139	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	186	THR	0	0.019	0.007	31.138	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	187	LYS	1	0.961	0.982	33.753	0.071	0.071	0.000	0.000	0.000	0.000
160	A	188	VAL	0	-0.022	0.007	28.312	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	ILE	0	-0.018	-0.021	28.758	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	190	GLU	-1	-0.876	-0.932	31.041	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	191	ALA	0	-0.072	-0.006	32.467	0.004	0.004	0.000	0.000	0.000	0.000
164	A	192	ALA	0	0.005	-0.007	33.258	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	193	THR	0	0.030	0.004	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	194	LEU	0	0.070	0.039	28.515	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.879	-0.930	31.753	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	196	LEU	0	-0.051	-0.033	34.863	0.002	0.002	0.000	0.000	0.000	0.000
169	A	197	LEU	0	-0.019	-0.002	28.099	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.013	-0.012	32.232	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	199	ALA	0	0.023	0.021	33.173	0.001	0.001	0.000	0.000	0.000	0.000
172	A	200	PHE	0	0.016	0.006	32.650	0.002	0.002	0.000	0.000	0.000	0.000
173	A	201	LEU	0	-0.019	-0.026	28.975	0.001	0.001	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.910	-0.969	33.366	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.967	-0.975	36.090	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	204	GLN	0	-0.107	-0.047	33.900	0.003	0.003	0.000	0.000	0.000	0.000
177	A	205	TYR	0	-0.107	-0.048	32.799	0.000	0.000	0.000	0.000	0.000	0.000
178	A	206	NME	0	-0.003	0.007	37.519	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ACE)