FMO DATABASE

FMODB ID: 1574Z

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	OptHSide
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	-632007.79284
FMO2-HF: Nuclear repulsion	595161.803735
FMO2-HF: Total energy	-36845.989105
FMO2-MP2: Total energy	-36951.327245

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.
-3.894	-2.199	0.058	-0.932	-0.822	0.007

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 : 0.228 / q_NPA : 0.074

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	0.078	-0.020	3.804	-1.562	0.340	-0.006	-1.189	-0.708	0.006
5	A	3	ALA	0	-0.074	0.106	4.743	0.113	0.145	-0.001	-0.004	-0.026	0.000
6	A	4	PHE	0	0.053	-0.112	6.042	0.078	0.078	0.000	0.000	0.000	0.000
7	A	4	PHE	0	-0.108	0.105	9.732	0.016	0.016	0.000	0.000	0.000	0.000
8	A	5	SER	0	0.014	-0.066	9.782	0.115	0.115	0.000	0.000	0.000	0.000
9	A	5	SER	0	-0.010	0.046	10.487	0.024	0.024	0.000	0.000	0.000	0.000
10	A	6	VAL	0	0.001	-0.095	12.321	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	6	VAL	0	-0.049	0.094	15.263	0.005	0.005	0.000	0.000	0.000	0.000
12	A	7	SER	0	0.089	-0.054	16.086	0.036	0.036	0.000	0.000	0.000	0.000
13	A	7	SER	0	-0.042	0.060	18.017	0.011	0.011	0.000	0.000	0.000	0.000
14	A	8	PRO	0	-0.102	-0.159	18.485	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.280	0.040	18.784	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	9	ALA	0	-0.114	0.094	18.147	0.000	0.000	0.000	0.000	0.000	0.000
17	A	10	SER	0	-0.004	0.063	20.240	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	10	SER	0	-0.062	0.063	21.385	0.007	0.007	0.000	0.000	0.000	0.000
19	A	11	GLY	0	-0.031	-0.120	23.172	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	12	ALA	0	0.074	-0.011	25.509	0.003	0.003	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.039	0.133	24.517	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	13	SER	0	0.028	-0.043	26.600	0.007	0.007	0.000	0.000	0.000	0.000
23	A	13	SER	0	-0.101	0.013	29.905	0.003	0.003	0.000	0.000	0.000	0.000
24	A	14	ASP	0	0.082	-0.079	29.552	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	14	ASP	-1	-0.901	-0.832	31.903	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	15	GLY	0	0.036	-0.081	29.022	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	16	GLN	0	0.111	-0.002	28.109	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	16	GLN	0	-0.057	0.119	26.025	0.009	0.009	0.000	0.000	0.000	0.000
29	A	17	SER	0	0.012	-0.102	25.684	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	17	SER	0	0.025	0.069	25.555	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	18	VAL	0	-0.039	-0.106	21.714	0.020	0.020	0.000	0.000	0.000	0.000
32	A	18	VAL	0	-0.078	0.123	19.672	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	19	SER	0	0.081	-0.075	19.809	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	19	SER	0	-0.049	0.070	18.792	0.013	0.013	0.000	0.000	0.000	0.000
35	A	20	VAL	0	0.036	-0.112	16.214	0.025	0.025	0.000	0.000	0.000	0.000
36	A	20	VAL	0	-0.067	0.109	16.005	0.001	0.001	0.000	0.000	0.000	0.000
37	A	21	SER	0	0.072	-0.051	13.443	0.026	0.026	0.000	0.000	0.000	0.000
38	A	21	SER	0	-0.056	0.058	12.741	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	22	VAL	0	0.226	-0.110	9.872	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	22	VAL	0	-0.106	0.106	9.127	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	23	ALA	0	0.751	1.584	7.513	0.344	0.344	0.000	0.000	0.000	0.000
42	A	23	ALA	0	-0.002	0.130	6.986	0.066	0.066	0.000	0.000	0.000	0.000
43	A	24	ALA	0	0.199	-0.077	4.010	-0.027	-0.029	0.009	0.017	-0.025	0.000
44	A	24	ALA	0	-0.156	0.115	3.352	-0.211	-0.429	0.058	0.247	-0.087	0.001
45	A	25	ALA	0	0.033	-0.110	5.459	-0.950	-0.969	-0.002	-0.003	0.024	0.000
46	A	25	ALA	0	-0.119	0.050	7.934	0.083	0.083	0.000	0.000	0.000	0.000
47	A	26	GLY	0	0.042	-0.078	7.941	0.101	0.101	0.000	0.000	0.000	0.000
48	A	27	GLU	0	0.005	0.034	11.509	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	27	GLU	-1	-0.962	-0.882	13.706	-0.766	-0.766	0.000	0.000	0.000	0.000
50	A	28	THR	0	0.133	-0.061	14.777	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	28	THR	0	-0.046	0.066	18.286	0.012	0.012	0.000	0.000	0.000	0.000
52	A	29	TYR	0	-0.003	-0.084	14.846	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	29	TYR	0	-0.124	0.049	10.804	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	30	TYR	0	0.093	-0.111	16.217	0.043	0.043	0.000	0.000	0.000	0.000
55	A	30	TYR	0	-0.106	0.098	18.581	0.008	0.008	0.000	0.000	0.000	0.000
56	A	31	ILE	0	0.145	-0.007	16.835	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	31	ILE	0	-0.125	0.074	16.720	0.000	0.000	0.000	0.000	0.000	0.000
58	A	32	ALA	0	0.151	-0.158	18.687	0.025	0.025	0.000	0.000	0.000	0.000
59	A	32	ALA	0	0.039	0.125	21.480	0.005	0.005	0.000	0.000	0.000	0.000
60	A	33	GLN	0	-0.097	-0.048	20.156	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	33	GLN	0	-0.080	0.047	22.557	0.000	0.000	0.000	0.000	0.000	0.000
62	A	34	CYS	0	0.032	-0.141	21.382	0.014	0.014	0.000	0.000	0.000	0.000
63	A	34	CYS	0	-0.123	0.222	21.341	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	35	ALA	0	0.132	-0.096	22.751	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	35	ALA	0	-0.037	0.122	25.396	0.003	0.003	0.000	0.000	0.000	0.000
66	A	36	PRO	0	-0.020	-0.098	22.340	0.003	0.003	0.000	0.000	0.000	0.000
67	A	37	VAL	0	0.076	0.018	24.907	0.014	0.014	0.000	0.000	0.000	0.000
68	A	37	VAL	0	-0.064	0.102	27.902	0.001	0.001	0.000	0.000	0.000	0.000
69	A	38	GLY	0	0.020	-0.119	28.704	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	39	GLY	0	-0.047	-0.016	27.805	0.002	0.002	0.000	0.000	0.000	0.000
71	A	40	GLN	0	0.028	0.023	27.020	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	40	GLN	0	-0.116	0.044	28.417	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	41	ASP	0	0.152	-0.080	23.809	0.013	0.013	0.000	0.000	0.000	0.000
74	A	41	ASP	-1	-0.991	-0.846	22.304	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	42	ALA	0	0.104	-0.095	25.155	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	42	ALA	0	-0.086	0.083	27.845	0.003	0.003	0.000	0.000	0.000	0.000
77	A	43	CYS	0	0.037	-0.135	24.688	0.006	0.006	0.000	0.000	0.000	0.000
78	A	44	ASN	0	0.239	-0.012	25.754	0.012	0.012	0.000	0.000	0.000	0.000
79	A	44	ASN	0	-0.146	0.055	26.557	0.004	0.004	0.000	0.000	0.000	0.000
80	A	45	PRO	0	-0.065	-0.097	26.867	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	46	ALA	0	0.163	-0.006	28.207	0.001	0.001	0.000	0.000	0.000	0.000
82	A	46	ALA	0	-0.195	0.036	29.423	0.003	0.003	0.000	0.000	0.000	0.000
83	A	47	THR	0	0.475	0.514	26.046	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	47	THR	0	-0.121	0.027	24.211	0.006	0.006	0.000	0.000	0.000	0.000
85	A	48	ALA	0	-0.217	-0.600	23.253	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	48	ALA	0	-0.111	0.116	23.745	0.000	0.000	0.000	0.000	0.000	0.000
87	A	49	THR	0	0.013	-0.033	22.681	0.015	0.015	0.000	0.000	0.000	0.000
88	A	49	THR	0	-0.077	0.021	22.390	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	50	SER	0	-0.008	-0.095	20.468	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	50	SER	0	-0.004	0.066	21.188	0.004	0.004	0.000	0.000	0.000	0.000
91	A	51	PHE	0	0.023	-0.096	18.398	0.044	0.044	0.000	0.000	0.000	0.000
92	A	51	PHE	0	-0.042	0.095	13.708	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	52	THR	0	0.037	-0.101	16.772	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	52	THR	0	-0.012	0.083	17.917	0.027	0.027	0.000	0.000	0.000	0.000
95	A	53	THR	0	0.010	-0.023	13.187	0.076	0.076	0.000	0.000	0.000	0.000
96	A	53	THR	0	-0.040	0.046	11.586	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	54	ASP	0	0.030	-0.097	14.483	0.032	0.032	0.000	0.000	0.000	0.000
98	A	54	ASP	-1	-0.830	-0.789	14.314	-0.638	-0.638	0.000	0.000	0.000	0.000
99	A	55	ALA	0	0.085	-0.097	13.750	-0.103	-0.103	0.000	0.000	0.000	0.000
100	A	55	ALA	0	-0.091	0.076	15.949	0.020	0.020	0.000	0.000	0.000	0.000
101	A	56	SER	0	-0.059	-0.079	11.383	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	56	SER	0	-0.100	0.014	10.993	0.018	0.018	0.000	0.000	0.000	0.000
103	A	57	GLY	0	-0.043	-0.142	10.101	-0.241	-0.241	0.000	0.000	0.000	0.000
104	A	58	ALA	0	-1.220	-1.748	10.746	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	58	ALA	0	-0.222	0.020	10.936	0.035	0.035	0.000	0.000	0.000	0.000
106	A	59	ALA	0	1.019	0.323	11.027	0.143	0.143	0.000	0.000	0.000	0.000
107	A	59	ALA	0	-0.066	0.060	14.744	0.005	0.005	0.000	0.000	0.000	0.000
108	A	60	SER	0	-0.086	-0.249	14.282	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	60	SER	0	-0.115	0.029	14.949	0.028	0.028	0.000	0.000	0.000	0.000
110	A	61	PHE	0	-0.016	-0.078	16.937	0.032	0.032	0.000	0.000	0.000	0.000
111	A	61	PHE	0	-0.080	0.075	16.227	0.007	0.007	0.000	0.000	0.000	0.000
112	A	62	SER	0	0.032	-0.095	19.768	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	62	SER	0	-0.005	0.068	22.810	0.011	0.011	0.000	0.000	0.000	0.000
114	A	63	PHE	0	0.082	-0.095	21.707	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	63	PHE	0	-0.079	0.113	21.023	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	63	THR	0	0.014	-0.094	22.980	0.006	0.006	0.000	0.000	0.000	0.000
117	A	63	THR	0	-0.046	0.060	27.103	0.002	0.002	0.000	0.000	0.000	0.000
118	A	64	VAL	0	0.133	-0.011	24.712	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	64	VAL	0	-0.102	0.074	23.763	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	65	ARG	0	0.041	-0.114	25.832	0.009	0.009	0.000	0.000	0.000	0.000
121	A	65	ARG	1	0.805	1.026	29.116	0.107	0.107	0.000	0.000	0.000	0.000
122	A	66	LYS	0	0.186	-0.047	28.102	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	66	LYS	1	0.806	1.036	30.786	0.067	0.067	0.000	0.000	0.000	0.000
124	A	67	SER	0	0.076	-0.080	30.175	0.001	0.001	0.000	0.000	0.000	0.000
125	A	67	SER	0	-0.060	0.079	33.140	0.000	0.000	0.000	0.000	0.000	0.000
126	A	68	TYR	0	-0.033	-0.119	30.842	0.002	0.002	0.000	0.000	0.000	0.000
127	A	68	TYR	0	-0.086	0.053	26.271	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	69	ALA	0	0.111	-0.086	32.117	0.006	0.006	0.000	0.000	0.000	0.000
129	A	69	ALA	0	-0.070	0.112	33.747	0.001	0.001	0.000	0.000	0.000	0.000
130	A	70	GLY	0	0.054	-0.100	30.196	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	71	GLN	0	0.062	-0.029	29.282	0.008	0.008	0.000	0.000	0.000	0.000
132	A	71	GLN	0	-0.048	0.103	29.765	0.005	0.005	0.000	0.000	0.000	0.000
133	A	72	THR	0	0.019	-0.017	26.747	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	72	THR	0	-0.027	0.050	27.134	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	73	PRO	0	0.027	-0.091	23.195	0.004	0.004	0.000	0.000	0.000	0.000
136	A	74	SER	0	-0.019	0.043	25.912	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	74	SER	0	-0.028	0.055	28.752	0.007	0.007	0.000	0.000	0.000	0.000
138	A	75	GLY	0	0.028	-0.096	28.805	0.000	0.000	0.000	0.000	0.000	0.000
139	A	76	THR	0	-0.006	-0.009	31.238	0.006	0.006	0.000	0.000	0.000	0.000
140	A	76	THR	0	-0.057	0.082	31.569	0.002	0.002	0.000	0.000	0.000	0.000
141	A	77	PRO	0	0.006	-0.113	32.076	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	78	VAL	0	0.029	0.015	32.078	0.004	0.004	0.000	0.000	0.000	0.000
143	A	78	VAL	0	-0.079	0.124	29.964	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	79	GLY	0	-0.001	-0.137	33.093	0.008	0.008	0.000	0.000	0.000	0.000
145	A	80	SER	0	0.062	0.064	32.895	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	80	SER	0	-0.037	0.053	35.198	0.003	0.003	0.000	0.000	0.000	0.000
147	A	81	VAL	0	0.015	-0.111	29.940	0.007	0.007	0.000	0.000	0.000	0.000
148	A	81	VAL	0	-0.100	0.110	27.826	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	82	ASP	0	0.210	-0.030	31.108	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	82	ASP	-1	-0.968	-0.851	32.474	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	83	CYS	0	0.053	-0.117	27.608	0.007	0.007	0.000	0.000	0.000	0.000
152	A	83	CYS	0	-0.263	0.151	23.949	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	84	ALA	0	0.100	-0.103	27.853	0.000	0.000	0.000	0.000	0.000	0.000
154	A	84	ALA	0	-0.105	0.073	31.968	0.001	0.001	0.000	0.000	0.000	0.000
155	A	85	THR	0	-0.075	-0.099	30.480	0.008	0.008	0.000	0.000	0.000	0.000
156	A	85	THR	0	-0.074	0.038	31.507	0.003	0.003	0.000	0.000	0.000	0.000
157	A	86	ASP	0	0.030	-0.110	28.196	0.009	0.009	0.000	0.000	0.000	0.000
158	A	86	ASP	-1	-0.917	-0.846	27.760	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	87	ALA	0	0.119	-0.073	23.841	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	87	ALA	0	-0.112	0.087	22.809	0.002	0.002	0.000	0.000	0.000	0.000
161	A	88	CYS	0	0.091	-0.101	23.221	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	89	ASN	0	0.016	-0.084	19.172	0.017	0.017	0.000	0.000	0.000	0.000
163	A	89	ASN	0	-0.088	0.030	18.104	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	90	LEU	0	0.114	-0.040	17.795	0.016	0.016	0.000	0.000	0.000	0.000
165	A	90	LEU	0	-0.119	0.089	17.363	0.002	0.002	0.000	0.000	0.000	0.000
166	A	91	GLY	0	0.096	-0.072	14.934	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	92	ALA	0	0.025	-0.059	14.052	0.069	0.069	0.000	0.000	0.000	0.000
168	A	92	ALA	0	-0.049	0.082	13.704	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	93	GLY	0	0.039	-0.049	12.832	-0.115	-0.115	0.000	0.000	0.000	0.000
170	A	94	ASN	0	0.056	0.034	13.809	0.097	0.097	0.000	0.000	0.000	0.000
171	A	94	ASN	0	-0.066	0.051	13.762	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	95	SER	0	0.014	-0.074	15.584	0.006	0.006	0.000	0.000	0.000	0.000
173	A	95	SER	0	-0.038	0.060	17.800	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	96	GLY	0	-0.035	-0.102	12.817	0.057	0.057	0.000	0.000	0.000	0.000
175	A	97	LEU	0	0.074	-0.012	9.671	0.071	0.071	0.000	0.000	0.000	0.000
176	A	97	LEU	0	-0.070	0.109	7.241	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	98	ASN	0	0.124	-0.056	11.103	0.004	0.004	0.000	0.000	0.000	0.000
178	A	98	ASN	0	-0.144	0.038	11.361	0.009	0.009	0.000	0.000	0.000	0.000
179	A	99	LEU	0	0.107	-0.078	8.427	0.048	0.048	0.000	0.000	0.000	0.000
180	A	99	LEU	0	-0.041	0.118	7.763	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	100	GLY	0	-0.044	-0.129	9.342	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	101	HIS	0	0.180	0.077	10.959	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	101	HIS	0	-0.104	0.040	14.953	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	102	VAL	0	0.037	-0.129	12.906	0.000	0.000	0.000	0.000	0.000	0.000
185	A	102	VAL	0	-0.080	0.113	13.695	0.004	0.004	0.000	0.000	0.000	0.000
186	A	103	ALA	0	0.203	0.004	15.357	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	103	ALA	0	-0.122	0.052	18.839	0.007	0.007	0.000	0.000	0.000	0.000
188	A	104	LEU	0	0.256	-0.204	18.795	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	104	LEU	0	-0.228	0.145	19.096	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	105	THR	0	-0.135	-0.106	20.835	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	105	THR	0	-0.057	-0.013	24.384	0.001	0.001	0.000	0.000	0.000	0.000
192	A	106	PHE	0	0.056	-0.065	24.427	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	106	PHE	0	0.036	0.050	24.729	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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