FMO DATABASE

FMODB ID: G6561

Calculation Name: 1AM2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AM2

Chain ID: A

ChEMBL ID:

UniProt ID: P72065

Base Structure: X-ray

Registration Date: 2023-06-22

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1793317.603838
FMO2-HF: Nuclear repulsion	1726389.243164
FMO2-HF: Total energy	-66928.360674
FMO2-MP2: Total energy	-67128.638096

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-23.141	-46.733	42.746	-8.218	-10.936	-0.005

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.072

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	2	ILE	0	0.005	0.006	2.612	8.021	0.127	0.317	8.087	-0.510	0.000
4	A	3	THR	0	0.013	-0.004	6.005	0.309	0.309	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.000	-0.008	9.465	0.149	0.149	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.966	-0.999	11.313	-0.336	-0.336	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.012	0.001	9.770	0.068	0.068	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.015	0.008	11.900	0.115	0.115	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.001	0.002	10.028	0.005	0.005	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.002	0.001	12.710	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.019	-0.017	15.164	0.113	0.113	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.015	-0.007	17.900	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.937	-0.979	21.114	0.225	0.225	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.040	-0.003	21.881	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.895	-0.927	20.810	0.135	0.135	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.088	-0.058	17.131	0.014	0.014	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.026	0.015	14.387	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.828	0.888	13.838	0.039	0.039	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.015	0.014	6.586	0.070	0.070	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.020	-0.006	10.903	0.075	0.075	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.858	-0.897	12.674	0.070	0.070	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.004	0.006	11.049	0.019	0.019	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.012	-0.010	13.892	0.019	0.019	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.009	0.009	15.363	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.025	-0.002	16.945	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.001	0.008	13.170	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.944	0.968	14.746	-0.182	-0.182	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.040	0.024	12.180	0.047	0.047	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.046	-0.016	9.923	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.037	-0.025	10.366	0.056	0.056	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.816	-0.902	9.765	1.080	1.080	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.076	-0.043	11.179	-0.208	-0.208	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.020	0.009	12.807	0.106	0.106	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.052	-0.020	12.392	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.806	-0.890	15.977	0.515	0.515	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.002	0.008	13.892	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.788	0.875	16.542	-0.423	-0.423	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.018	0.009	11.968	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.005	0.011	14.924	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.732	-0.871	13.306	0.564	0.564	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.803	0.857	13.407	-0.454	-0.454	0.000	0.000	0.000	0.000
42	A	41	HIS	1	0.777	0.849	14.227	-0.330	-0.330	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.026	0.024	16.808	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.074	-0.033	18.134	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.018	0.013	17.726	0.058	0.058	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.024	-0.011	14.241	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.003	0.007	15.773	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.023	0.003	11.420	0.151	0.151	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.769	-0.881	11.658	1.011	1.011	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.793	0.885	9.518	-1.083	-1.083	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.009	0.014	8.639	0.263	0.263	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.035	-0.018	4.734	-0.400	-0.313	-0.001	-0.009	-0.076	0.000
53	A	52	HIS	0	0.037	0.029	7.191	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.003	-0.009	4.171	-0.219	-0.079	0.000	-0.033	-0.107	0.000
55	A	54	GLY	0	0.030	0.035	6.485	-0.144	-0.144	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.970	-1.006	9.744	-0.438	-0.438	0.000	0.000	0.000	0.000
57	A	56	HIS	0	-0.025	-0.021	7.828	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	57	PRO	0	-0.012	-0.007	10.500	0.042	0.042	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.033	0.010	8.728	-0.371	-0.371	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.019	-0.024	10.580	0.254	0.254	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.015	-0.003	11.125	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.028	0.014	10.745	0.112	0.112	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.879	0.928	13.574	0.535	0.535	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.007	-0.007	16.899	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.028	-0.015	18.932	0.012	0.012	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.756	-0.852	21.159	-0.159	-0.159	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.024	-0.007	21.554	0.018	0.018	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.015	-0.006	16.966	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.961	0.964	14.556	0.328	0.328	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.024	0.030	8.753	0.079	0.079	0.000	0.000	0.000	0.000
71	A	70	THR	0	0.000	-0.006	10.487	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.058	0.027	6.713	0.060	0.060	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.021	-0.002	5.164	-0.060	-0.008	-0.001	-0.023	-0.028	0.000
74	A	73	ALA	0	0.021	0.020	6.886	-0.478	-0.478	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.038	0.026	3.394	0.585	0.949	0.004	-0.153	-0.215	0.000
76	A	75	HIS	0	0.002	0.016	2.018	-9.956	-12.653	9.557	-3.414	-3.446	-0.035
77	A	76	PRO	0	-0.017	-0.017	2.721	1.249	1.969	0.381	-0.300	-0.801	0.000
78	A	77	LEU	0	0.013	0.003	5.142	0.446	0.500	-0.001	-0.002	-0.050	0.000
79	A	78	LEU	0	-0.007	0.006	7.895	0.038	0.038	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.047	-0.023	11.072	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.020	-0.003	14.168	0.058	0.058	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.024	-0.016	16.541	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.834	-0.904	19.365	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.009	0.002	20.330	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.026	-0.018	23.137	0.017	0.017	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.021	0.013	26.620	0.010	0.010	0.000	0.000	0.000	0.000
87	A	86	VAL	0	-0.008	-0.001	24.351	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.027	-0.009	22.813	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.000	-0.004	18.669	0.030	0.030	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.031	-0.010	15.889	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.006	-0.010	14.211	0.052	0.052	0.000	0.000	0.000	0.000
92	A	91	TRP	0	0.004	0.006	7.784	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.803	0.897	9.865	0.545	0.545	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.026	0.024	6.489	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	94	ILE	0	0.006	0.004	7.243	0.490	0.490	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.906	-0.965	9.627	-1.214	-1.214	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.945	-0.969	11.842	-0.411	-0.411	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.101	-0.031	10.337	0.179	0.179	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.878	0.925	14.176	0.421	0.421	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.004	-0.017	17.808	0.021	0.021	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.038	-0.013	20.581	0.016	0.016	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.771	-0.862	16.700	-0.402	-0.402	0.000	0.000	0.000	0.000
103	A	102	TYR	0	0.009	-0.014	17.809	0.016	0.016	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.060	0.038	13.642	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.028	-0.013	13.775	0.044	0.044	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.040	-0.018	13.758	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	106	GLN	0	0.045	0.031	15.148	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.872	0.914	16.868	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.005	-0.019	19.086	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.050	-0.010	16.253	0.020	0.020	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.047	-0.016	17.610	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.007	0.015	21.594	0.001	0.001	0.000	0.000	0.000	0.000
113	A	130	THR	0	0.013	-0.009	24.823	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.037	-0.024	25.953	0.015	0.015	0.000	0.000	0.000	0.000
115	A	132	GLY	0	0.008	0.012	27.205	0.000	0.000	0.000	0.000	0.000	0.000
116	A	133	VAL	0	0.022	0.016	23.253	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	134	PRO	0	-0.006	-0.008	22.192	0.001	0.001	0.000	0.000	0.000	0.000
118	A	135	GLY	0	-0.003	0.000	24.958	0.001	0.001	0.000	0.000	0.000	0.000
119	A	136	LEU	0	0.046	0.023	26.634	0.003	0.003	0.000	0.000	0.000	0.000
120	A	137	VAL	0	0.006	0.003	28.197	0.006	0.006	0.000	0.000	0.000	0.000
121	A	138	ARG	1	0.888	0.937	27.245	0.079	0.079	0.000	0.000	0.000	0.000
122	A	139	PHE	0	0.012	0.019	28.549	0.003	0.003	0.000	0.000	0.000	0.000
123	A	140	LEU	0	-0.007	-0.009	30.693	0.007	0.007	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.902	-0.974	32.951	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	142	ALA	0	-0.034	-0.013	33.918	0.002	0.002	0.000	0.000	0.000	0.000
126	A	143	HIS	0	-0.006	0.005	30.854	0.009	0.009	0.000	0.000	0.000	0.000
127	A	144	HIS	1	0.899	0.963	33.945	0.000	0.000	0.000	0.000	0.000	0.000
128	A	145	ARG	1	0.766	0.858	34.601	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	146	ASP	-1	-0.744	-0.860	30.825	0.036	0.036	0.000	0.000	0.000	0.000
130	A	147	PRO	0	-0.072	-0.035	32.551	0.003	0.003	0.000	0.000	0.000	0.000
131	A	148	ASP	-1	-0.846	-0.928	26.689	0.099	0.099	0.000	0.000	0.000	0.000
132	A	149	ALA	0	-0.010	-0.001	28.681	0.005	0.005	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.777	0.864	29.443	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	151	ALA	0	0.021	0.012	26.822	0.003	0.003	0.000	0.000	0.000	0.000
135	A	152	ILE	0	0.024	0.009	24.198	0.008	0.008	0.000	0.000	0.000	0.000
136	A	153	ALA	0	-0.009	-0.007	24.785	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	154	ASP	-1	-0.800	-0.864	26.439	0.087	0.087	0.000	0.000	0.000	0.000
138	A	155	GLU	-1	-0.800	-0.879	18.604	0.224	0.224	0.000	0.000	0.000	0.000
139	A	156	LEU	0	-0.029	-0.022	21.024	0.000	0.000	0.000	0.000	0.000	0.000
140	A	157	THR	0	-0.049	-0.040	22.935	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.796	-0.867	21.488	0.158	0.158	0.000	0.000	0.000	0.000
142	A	159	GLY	0	0.012	0.011	23.431	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.846	0.909	21.064	-0.231	-0.231	0.000	0.000	0.000	0.000
144	A	161	PHE	0	-0.020	-0.003	16.106	0.003	0.003	0.000	0.000	0.000	0.000
145	A	162	TYR	0	-0.101	-0.076	19.227	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	163	TYR	0	-0.002	-0.021	18.648	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	164	ALA	0	0.004	0.015	17.464	0.000	0.000	0.000	0.000	0.000	0.000
148	A	165	LYS	1	0.849	0.931	18.300	0.162	0.162	0.000	0.000	0.000	0.000
149	A	166	VAL	0	0.035	0.021	15.604	0.004	0.004	0.000	0.000	0.000	0.000
150	A	167	ALA	0	-0.003	-0.002	18.447	0.023	0.023	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.047	-0.047	18.716	0.009	0.009	0.000	0.000	0.000	0.000
152	A	169	VAL	0	0.044	0.033	13.392	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	170	THR	0	-0.046	-0.012	15.820	0.075	0.075	0.000	0.000	0.000	0.000
154	A	171	ASP	-1	-0.795	-0.890	15.294	-0.834	-0.834	0.000	0.000	0.000	0.000
155	A	172	ALA	0	-0.028	-0.015	14.295	0.090	0.090	0.000	0.000	0.000	0.000
156	A	173	GLY	0	0.018	0.024	16.228	0.052	0.052	0.000	0.000	0.000	0.000
157	A	174	VAL	0	-0.023	-0.017	13.416	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	175	GLN	0	0.001	-0.008	11.870	0.089	0.089	0.000	0.000	0.000	0.000
159	A	176	PRO	0	0.013	0.013	11.203	-0.142	-0.142	0.000	0.000	0.000	0.000
160	A	177	VAL	0	-0.049	-0.017	5.848	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	178	TYR	0	0.034	0.001	6.041	0.091	0.091	0.000	0.000	0.000	0.000
162	A	179	SER	0	0.006	-0.019	2.241	-4.854	-3.043	1.305	-1.802	-1.314	0.002
163	A	180	LEU	0	0.012	0.013	4.357	-1.053	-1.005	-0.001	-0.042	-0.006	0.000
164	A	181	ARG	1	0.780	0.870	5.619	0.021	0.021	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.015	-0.006	8.092	-0.544	-0.544	0.000	0.000	0.000	0.000
166	A	183	ASP	-1	-0.824	-0.895	10.867	1.227	1.227	0.000	0.000	0.000	0.000
167	A	184	THR	0	-0.036	-0.046	12.775	-0.243	-0.243	0.000	0.000	0.000	0.000
168	A	185	ALA	0	-0.022	-0.005	12.674	0.164	0.164	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.792	-0.870	12.727	0.632	0.632	0.000	0.000	0.000	0.000
170	A	187	HIS	0	-0.010	0.002	7.789	0.395	0.395	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.024	0.022	7.815	0.681	0.681	0.000	0.000	0.000	0.000
172	A	189	PHE	0	-0.014	-0.013	5.095	-0.455	-0.455	0.000	0.000	0.000	0.000
173	A	190	ILE	0	-0.043	-0.003	9.120	-0.136	-0.136	0.000	0.000	0.000	0.000
174	A	191	THR	0	0.010	0.017	7.490	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	192	ASN	0	-0.019	-0.028	10.754	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.056	0.023	13.847	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	194	PHE	0	-0.028	-0.017	10.635	0.017	0.017	0.000	0.000	0.000	0.000
178	A	195	VAL	0	0.008	0.011	10.056	0.106	0.106	0.000	0.000	0.000	0.000
179	A	196	SER	0	0.030	0.010	5.118	-0.643	-0.643	0.000	0.000	0.000	0.000
180	A	197	HIS	0	0.008	-0.004	4.091	-1.306	-1.126	-0.001	-0.062	-0.118	0.000
181	A	198	ASN	0	-0.033	-0.061	1.637	-17.007	-33.464	31.187	-10.465	-4.265	0.028

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)