FMO DATABASE

FMODB ID: G86N1

Calculation Name: 1ACX-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ACX

Chain ID: A

ChEMBL ID:

UniProt ID: P01551

Base Structure: X-ray

Registration Date: 2025-07-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-630159.520569
FMO2-HF: Nuclear repulsion	593307.106277
FMO2-HF: Total energy	-36852.414292
FMO2-MP2: Total energy	-36957.153257

3D Structure Molmil

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.
-3.257	-2.077	-0.005	-0.685	-0.491	0.003

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 : 0.155 / q_NPA : 0.049

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].
4	A	3	ALA	0	0.102	0.000	3.910	-0.269	0.878	-0.005	-0.653	-0.488	0.003
5	A	3	ALA	0	-0.074	0.101	5.072	0.140	0.140	0.000	0.000	0.000	0.000
6	A	4	PHE	0	0.091	-0.092	6.265	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	4	PHE	0	-0.080	0.102	10.175	0.020	0.020	0.000	0.000	0.000	0.000
8	A	5	SER	0	-0.001	-0.077	10.026	0.113	0.113	0.000	0.000	0.000	0.000
9	A	5	SER	0	-0.016	0.045	10.704	0.057	0.057	0.000	0.000	0.000	0.000
10	A	6	VAL	0	-0.046	-0.107	12.651	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	6	VAL	0	-0.031	0.110	15.843	0.003	0.003	0.000	0.000	0.000	0.000
12	A	7	SER	0	0.072	-0.048	16.432	0.037	0.037	0.000	0.000	0.000	0.000
13	A	7	SER	0	-0.044	0.051	18.848	0.010	0.010	0.000	0.000	0.000	0.000
14	A	8	PRO	0	-0.062	-0.151	19.101	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.178	0.080	18.924	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	9	ALA	0	-0.083	0.085	18.066	0.002	0.002	0.000	0.000	0.000	0.000
17	A	10	SER	0	0.036	-0.065	20.227	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	10	SER	0	-0.067	0.043	22.208	0.000	0.000	0.000	0.000	0.000	0.000
19	A	11	GLY	0	-0.030	-0.109	22.933	0.000	0.000	0.000	0.000	0.000	0.000
20	A	12	ALA	0	0.089	-0.015	25.538	0.001	0.001	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.053	0.134	24.664	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	13	SER	0	0.011	-0.069	26.653	0.007	0.007	0.000	0.000	0.000	0.000
23	A	13	SER	0	-0.072	0.035	30.180	0.003	0.003	0.000	0.000	0.000	0.000
24	A	14	ASP	0	0.103	-0.082	30.285	0.004	0.004	0.000	0.000	0.000	0.000
25	A	14	ASP	-1	-0.880	-0.815	31.933	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	15	GLY	0	-0.001	-0.087	28.991	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	16	GLN	0	0.115	0.008	27.939	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	16	GLN	0	-0.066	0.121	25.951	0.009	0.009	0.000	0.000	0.000	0.000
29	A	17	SER	0	0.010	-0.095	26.104	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	17	SER	0	-0.025	0.074	26.359	0.005	0.005	0.000	0.000	0.000	0.000
31	A	18	VAL	0	0.087	-0.085	22.155	0.012	0.012	0.000	0.000	0.000	0.000
32	A	18	VAL	0	-0.094	0.118	20.110	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	19	SER	0	0.055	-0.081	20.572	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	19	SER	0	-0.036	0.068	19.436	0.011	0.011	0.000	0.000	0.000	0.000
35	A	20	VAL	0	0.006	-0.124	16.897	0.027	0.027	0.000	0.000	0.000	0.000
36	A	20	VAL	0	-0.066	0.111	16.665	0.001	0.001	0.000	0.000	0.000	0.000
37	A	21	SER	0	0.094	-0.069	13.929	0.016	0.016	0.000	0.000	0.000	0.000
38	A	21	SER	0	-0.053	0.053	13.353	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	22	VAL	0	0.068	-0.085	10.200	0.055	0.055	0.000	0.000	0.000	0.000
40	A	22	VAL	0	-0.089	0.093	9.467	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	23	ALA	0	0.122	-0.087	7.344	0.276	0.276	0.000	0.000	0.000	0.000
42	A	23	ALA	0	-0.081	0.094	6.668	0.052	0.052	0.000	0.000	0.000	0.000
43	A	24	ALA	0	0.124	-0.073	4.434	0.100	0.118	-0.001	-0.012	-0.006	0.000
44	A	24	ALA	0	-0.135	0.091	3.825	-0.546	-0.497	0.003	-0.018	-0.035	0.000
45	A	25	ALA	0	0.093	-0.098	5.514	-1.142	-1.176	-0.002	-0.002	0.038	0.000
46	A	25	ALA	0	-0.083	0.090	8.201	0.093	0.093	0.000	0.000	0.000	0.000
47	A	26	GLY	0	0.016	-0.115	8.323	0.142	0.142	0.000	0.000	0.000	0.000
48	A	27	GLU	0	0.012	0.026	11.757	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	27	GLU	-1	-0.909	-0.836	14.077	-0.745	-0.745	0.000	0.000	0.000	0.000
50	A	28	THR	0	0.065	-0.074	15.233	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	28	THR	0	-0.033	0.059	19.095	0.002	0.002	0.000	0.000	0.000	0.000
52	A	29	TYR	0	0.017	-0.101	15.406	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	29	TYR	0	-0.065	0.090	11.003	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	30	TYR	0	0.118	-0.084	16.706	0.042	0.042	0.000	0.000	0.000	0.000
55	A	30	TYR	0	-0.113	0.091	18.660	0.007	0.007	0.000	0.000	0.000	0.000
56	A	31	ILE	0	0.128	-0.086	17.144	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	31	ILE	0	-0.118	0.090	17.223	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	32	ALA	0	0.117	-0.114	19.052	0.026	0.026	0.000	0.000	0.000	0.000
59	A	32	ALA	0	-0.045	0.124	21.363	0.005	0.005	0.000	0.000	0.000	0.000
60	A	33	GLN	0	0.040	-0.055	20.158	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	33	GLN	0	-0.057	0.080	22.855	0.000	0.000	0.000	0.000	0.000	0.000
62	A	34	CYS	0	0.012	-0.146	21.900	0.006	0.006	0.000	0.000	0.000	0.000
63	A	34	CYS	0	-0.158	0.236	21.425	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	35	ALA	0	0.150	-0.081	22.744	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	35	ALA	0	-0.019	0.128	25.306	0.003	0.003	0.000	0.000	0.000	0.000
66	A	36	PRO	0	-0.043	-0.091	22.416	0.000	0.000	0.000	0.000	0.000	0.000
67	A	37	VAL	0	0.065	-0.026	25.028	0.014	0.014	0.000	0.000	0.000	0.000
68	A	37	VAL	0	-0.034	0.135	27.839	0.000	0.000	0.000	0.000	0.000	0.000
69	A	38	GLY	0	-0.031	-0.119	28.891	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	39	GLY	0	-0.017	-0.006	27.990	0.003	0.003	0.000	0.000	0.000	0.000
71	A	40	GLN	0	0.015	-0.030	26.726	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	40	GLN	0	-0.036	0.094	28.194	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	41	ASP	0	0.107	-0.071	23.543	0.014	0.014	0.000	0.000	0.000	0.000
74	A	41	ASP	-1	-0.993	-0.852	22.077	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	42	ALA	0	0.135	-0.101	24.946	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	42	ALA	0	-0.100	0.097	28.008	0.003	0.003	0.000	0.000	0.000	0.000
77	A	43	CYS	0	0.061	-0.129	25.083	0.007	0.007	0.000	0.000	0.000	0.000
78	A	44	ASN	0	0.219	-0.050	25.799	0.014	0.014	0.000	0.000	0.000	0.000
79	A	44	ASN	0	-0.162	0.046	26.480	0.002	0.002	0.000	0.000	0.000	0.000
80	A	45	PRO	0	-0.061	-0.117	26.986	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	46	ALA	0	0.086	0.024	28.501	0.000	0.000	0.000	0.000	0.000	0.000
82	A	46	ALA	0	-0.114	0.065	30.433	0.003	0.003	0.000	0.000	0.000	0.000
83	A	47	THR	0	0.067	-0.052	26.512	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	47	THR	0	-0.084	0.036	25.169	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	48	ALA	0	0.122	-0.107	23.549	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	48	ALA	0	-0.106	0.109	24.179	0.002	0.002	0.000	0.000	0.000	0.000
87	A	49	THR	0	-0.024	-0.050	22.766	0.019	0.019	0.000	0.000	0.000	0.000
88	A	49	THR	0	-0.053	0.042	22.467	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	50	SER	0	0.028	-0.088	20.831	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	50	SER	0	-0.002	0.066	21.781	0.012	0.012	0.000	0.000	0.000	0.000
91	A	51	PHE	0	-0.006	-0.095	18.962	0.045	0.045	0.000	0.000	0.000	0.000
92	A	51	PHE	0	-0.050	0.100	14.283	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	52	THR	0	0.021	-0.111	17.647	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	52	THR	0	-0.007	0.096	18.766	0.025	0.025	0.000	0.000	0.000	0.000
95	A	53	THR	0	-0.042	-0.089	13.581	0.073	0.073	0.000	0.000	0.000	0.000
96	A	53	THR	0	-0.049	0.073	11.951	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	54	ASP	0	0.081	-0.080	15.059	0.039	0.039	0.000	0.000	0.000	0.000
98	A	54	ASP	-1	-0.819	-0.785	14.355	-0.806	-0.806	0.000	0.000	0.000	0.000
99	A	55	ALA	0	0.112	-0.085	13.989	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	55	ALA	0	-0.103	0.079	16.070	0.023	0.023	0.000	0.000	0.000	0.000
101	A	56	SER	0	-0.082	-0.115	11.366	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	56	SER	0	-0.082	0.029	11.416	0.031	0.031	0.000	0.000	0.000	0.000
103	A	57	GLY	0	0.000	-0.097	9.733	-0.268	-0.268	0.000	0.000	0.000	0.000
104	A	58	ALA	0	0.137	-0.007	10.012	-0.290	-0.290	0.000	0.000	0.000	0.000
105	A	58	ALA	0	-0.083	0.114	11.034	0.020	0.020	0.000	0.000	0.000	0.000
106	A	59	ALA	0	0.086	-0.098	12.081	0.113	0.113	0.000	0.000	0.000	0.000
107	A	59	ALA	0	-0.090	0.108	15.057	0.002	0.002	0.000	0.000	0.000	0.000
108	A	60	SER	0	0.013	-0.097	15.199	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	60	SER	0	-0.043	0.075	14.843	0.017	0.017	0.000	0.000	0.000	0.000
110	A	61	PHE	0	0.024	-0.062	16.926	0.031	0.031	0.000	0.000	0.000	0.000
111	A	61	PHE	0	-0.086	0.063	16.707	0.011	0.011	0.000	0.000	0.000	0.000
112	A	62	SER	0	0.008	-0.088	20.113	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	62	SER	0	0.002	0.062	22.791	0.010	0.010	0.000	0.000	0.000	0.000
114	A	63	PHE	0	0.095	-0.094	22.045	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	63	PHE	0	-0.090	0.108	21.361	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	63	THR	0	0.023	-0.099	23.340	0.008	0.008	0.000	0.000	0.000	0.000
117	A	63	THR	0	-0.063	0.079	27.640	0.000	0.000	0.000	0.000	0.000	0.000
118	A	64	VAL	0	0.139	-0.031	24.855	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	64	VAL	0	-0.103	0.087	23.807	0.000	0.000	0.000	0.000	0.000	0.000
120	A	65	ARG	0	0.055	-0.139	25.780	0.006	0.006	0.000	0.000	0.000	0.000
121	A	65	ARG	1	0.778	1.011	29.053	0.094	0.094	0.000	0.000	0.000	0.000
122	A	66	LYS	0	0.140	-0.059	27.882	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	66	LYS	1	0.777	1.040	30.290	0.054	0.054	0.000	0.000	0.000	0.000
124	A	67	SER	0	0.004	-0.101	29.967	0.000	0.000	0.000	0.000	0.000	0.000
125	A	67	SER	0	-0.073	0.051	33.405	0.000	0.000	0.000	0.000	0.000	0.000
126	A	68	TYR	0	0.030	-0.106	30.926	0.001	0.001	0.000	0.000	0.000	0.000
127	A	68	TYR	0	-0.101	0.058	26.406	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	69	ALA	0	0.129	-0.102	32.250	0.006	0.006	0.000	0.000	0.000	0.000
129	A	69	ALA	0	-0.091	0.116	34.086	0.000	0.000	0.000	0.000	0.000	0.000
130	A	70	GLY	0	0.011	-0.100	30.030	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	71	GLN	0	0.069	-0.011	29.528	0.012	0.012	0.000	0.000	0.000	0.000
132	A	71	GLN	0	-0.092	0.084	30.367	0.001	0.001	0.000	0.000	0.000	0.000
133	A	72	THR	0	0.028	-0.076	27.208	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	72	THR	0	-0.058	0.076	27.598	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	73	PRO	0	0.045	-0.079	23.177	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	74	SER	0	0.010	0.017	25.778	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	74	SER	0	-0.029	0.066	28.398	0.004	0.004	0.000	0.000	0.000	0.000
138	A	75	GLY	0	-0.033	-0.097	28.704	0.007	0.007	0.000	0.000	0.000	0.000
139	A	76	THR	0	0.035	0.014	31.016	0.003	0.003	0.000	0.000	0.000	0.000
140	A	76	THR	0	-0.021	0.091	31.631	0.002	0.002	0.000	0.000	0.000	0.000
141	A	77	PRO	0	-0.012	-0.117	31.835	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	78	VAL	0	0.024	-0.003	32.233	0.003	0.003	0.000	0.000	0.000	0.000
143	A	78	VAL	0	-0.043	0.130	30.172	0.000	0.000	0.000	0.000	0.000	0.000
144	A	79	GLY	0	0.019	-0.114	33.616	0.008	0.008	0.000	0.000	0.000	0.000
145	A	80	SER	0	0.029	0.017	33.500	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	80	SER	0	-0.039	0.062	35.531	0.002	0.002	0.000	0.000	0.000	0.000
147	A	81	VAL	0	0.073	-0.094	30.114	0.008	0.008	0.000	0.000	0.000	0.000
148	A	81	VAL	0	-0.102	0.114	27.990	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	82	ASP	0	0.125	-0.081	31.244	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	82	ASP	-1	-0.888	-0.803	32.239	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	83	CYS	0	0.060	-0.100	27.431	0.009	0.009	0.000	0.000	0.000	0.000
152	A	83	CYS	0	-0.221	0.177	24.056	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	84	ALA	0	0.100	-0.104	27.963	0.002	0.002	0.000	0.000	0.000	0.000
154	A	84	ALA	0	-0.100	0.089	32.133	0.000	0.000	0.000	0.000	0.000	0.000
155	A	85	THR	0	-0.072	-0.111	30.334	0.007	0.007	0.000	0.000	0.000	0.000
156	A	85	THR	0	-0.053	0.049	31.356	0.002	0.002	0.000	0.000	0.000	0.000
157	A	86	ASP	0	0.058	-0.084	28.226	0.010	0.010	0.000	0.000	0.000	0.000
158	A	86	ASP	-1	-0.886	-0.830	27.658	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	87	ALA	0	0.094	-0.071	24.106	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	87	ALA	0	-0.092	0.097	23.057	0.002	0.002	0.000	0.000	0.000	0.000
161	A	88	CYS	0	0.046	-0.159	22.748	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	89	ASN	0	0.023	-0.062	19.151	0.018	0.018	0.000	0.000	0.000	0.000
163	A	89	ASN	0	-0.084	0.058	18.099	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	90	LEU	0	0.145	-0.109	18.090	0.010	0.010	0.000	0.000	0.000	0.000
165	A	90	LEU	0	-0.112	0.109	17.086	0.001	0.001	0.000	0.000	0.000	0.000
166	A	91	GLY	0	0.045	-0.088	15.321	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	92	ALA	0	0.082	-0.018	14.245	0.062	0.062	0.000	0.000	0.000	0.000
168	A	92	ALA	0	-0.078	0.103	14.033	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	93	GLY	0	0.016	-0.071	12.887	-0.112	-0.112	0.000	0.000	0.000	0.000
170	A	94	ASN	0	0.058	0.013	13.903	0.080	0.080	0.000	0.000	0.000	0.000
171	A	94	ASN	0	-0.092	0.040	14.140	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	95	SER	0	0.033	-0.081	15.031	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	95	SER	0	-0.022	0.083	17.791	0.015	0.015	0.000	0.000	0.000	0.000
174	A	96	GLY	0	-0.023	-0.095	13.644	0.063	0.063	0.000	0.000	0.000	0.000
175	A	97	LEU	0	0.055	-0.015	9.669	0.040	0.040	0.000	0.000	0.000	0.000
176	A	97	LEU	0	-0.076	0.104	7.437	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	98	ASN	0	0.145	-0.051	11.147	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	98	ASN	0	-0.101	0.061	11.311	0.024	0.024	0.000	0.000	0.000	0.000
179	A	99	LEU	0	-0.025	-0.111	8.292	0.096	0.096	0.000	0.000	0.000	0.000
180	A	99	LEU	0	-0.055	0.123	7.646	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	100	GLY	0	0.044	-0.115	8.470	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	101	HIS	0	0.078	0.020	10.959	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	101	HIS	0	-0.076	0.070	14.729	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	102	VAL	0	0.075	-0.113	13.098	0.030	0.030	0.000	0.000	0.000	0.000
185	A	102	VAL	0	-0.095	0.118	13.789	0.000	0.000	0.000	0.000	0.000	0.000
186	A	103	ALA	0	0.152	-0.081	15.304	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	103	ALA	0	-0.059	0.106	18.573	0.006	0.006	0.000	0.000	0.000	0.000
188	A	104	LEU	0	-0.038	-0.143	18.321	0.007	0.007	0.000	0.000	0.000	0.000
189	A	104	LEU	0	-0.096	0.101	19.789	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	105	THR	0	-0.009	-0.080	21.045	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	105	THR	0	0.004	0.062	24.083	0.002	0.002	0.000	0.000	0.000	0.000
192	A	106	PHE	0	0.007	-0.078	24.532	0.000	0.000	0.000	0.000	0.000	0.000
193	A	106	PHE	0	0.043	0.045	25.001	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)