FMO DATABASE

FMODB ID: Z23MN

Calculation Name: 3SFT-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYN9

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2073130.113684
FMO2-HF: Nuclear repulsion	2001636.31461
FMO2-HF: Total energy	-71493.799074
FMO2-MP2: Total energy	-71703.351135

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:155:ACE )

Summations of interaction energy for fragment #1(A:155: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.
1.533	1.861	0.38	-0.006	-0.699	-0.001

Interaction energy analysis for fragmet #1(A:155:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.009

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	157	SER	0	-0.051	-0.009	3.902	1.140	1.710	-0.004	-0.236	-0.329	0.000
4	A	158	GLY	0	0.034	0.015	6.831	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	159	LYS	1	0.865	0.914	9.687	0.094	0.094	0.000	0.000	0.000	0.000
6	A	160	ILE	0	0.003	0.013	12.380	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	161	VAL	0	0.023	0.020	14.176	0.043	0.043	0.000	0.000	0.000	0.000
8	A	162	VAL	0	-0.020	-0.006	16.593	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	163	ILE	0	0.022	-0.001	19.298	0.021	0.021	0.000	0.000	0.000	0.000
10	A	164	GLY	0	0.003	0.006	23.096	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	165	SER	0	-0.006	-0.025	25.559	0.006	0.006	0.000	0.000	0.000	0.000
12	A	166	SER	0	0.028	0.019	29.219	0.001	0.001	0.000	0.000	0.000	0.000
13	A	167	THR	0	0.045	0.026	32.495	0.000	0.000	0.000	0.000	0.000	0.000
14	A	168	GLY	0	0.026	0.009	35.553	0.000	0.000	0.000	0.000	0.000	0.000
15	A	169	GLY	0	0.016	0.011	32.242	0.000	0.000	0.000	0.000	0.000	0.000
16	A	170	PRO	0	0.012	-0.015	32.286	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	171	ARG	1	0.917	0.975	33.519	0.062	0.062	0.000	0.000	0.000	0.000
18	A	172	SER	0	-0.004	-0.040	32.183	0.003	0.003	0.000	0.000	0.000	0.000
19	A	173	LEU	0	0.007	0.000	27.280	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	174	ASP	-1	-0.762	-0.859	30.471	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	175	MET	0	-0.075	-0.028	33.026	0.004	0.004	0.000	0.000	0.000	0.000
22	A	176	ILE	0	-0.025	-0.035	26.536	0.000	0.000	0.000	0.000	0.000	0.000
23	A	177	ILE	0	-0.005	-0.011	24.897	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	178	PRO	0	-0.003	0.006	27.729	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	179	ASN	0	-0.068	-0.023	29.775	0.007	0.007	0.000	0.000	0.000	0.000
26	A	180	LEU	0	-0.018	0.002	23.334	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	181	PRO	0	0.000	0.007	23.748	0.002	0.002	0.000	0.000	0.000	0.000
28	A	182	LYS	1	1.056	1.006	24.101	0.096	0.096	0.000	0.000	0.000	0.000
29	A	183	ASN	0	-0.070	-0.041	21.501	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	184	PHE	0	0.048	0.027	19.222	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	185	PRO	0	0.019	0.004	15.911	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	186	ALA	0	-0.041	-0.006	14.697	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	187	PRO	0	-0.018	0.000	12.960	0.046	0.046	0.000	0.000	0.000	0.000
34	A	188	ILE	0	0.024	0.013	16.174	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	189	VAL	0	-0.018	-0.008	16.722	0.001	0.001	0.000	0.000	0.000	0.000
36	A	190	VAL	0	0.011	0.003	19.714	0.014	0.014	0.000	0.000	0.000	0.000
37	A	191	VAL	0	-0.014	-0.006	22.166	0.001	0.001	0.000	0.000	0.000	0.000
38	A	192	GLN	0	0.010	0.003	24.848	0.006	0.006	0.000	0.000	0.000	0.000
39	A	193	HIS	0	-0.063	-0.056	28.475	0.008	0.008	0.000	0.000	0.000	0.000
40	A	194	MET	0	-0.016	-0.016	31.073	0.006	0.006	0.000	0.000	0.000	0.000
41	A	195	PRO	0	-0.018	0.007	32.903	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	196	PRO	0	0.054	0.021	33.081	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	197	GLY	0	0.034	0.013	33.062	0.005	0.005	0.000	0.000	0.000	0.000
44	A	198	PHE	0	0.000	0.000	34.116	0.002	0.002	0.000	0.000	0.000	0.000
45	A	199	THR	0	-0.008	-0.002	28.723	0.003	0.003	0.000	0.000	0.000	0.000
46	A	200	LYS	1	1.029	1.018	30.078	0.096	0.096	0.000	0.000	0.000	0.000
47	A	201	SER	0	-0.077	-0.061	31.256	0.002	0.002	0.000	0.000	0.000	0.000
48	A	202	LEU	0	0.006	0.005	29.170	0.003	0.003	0.000	0.000	0.000	0.000
49	A	203	ALA	0	0.028	0.014	28.089	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	204	MET	0	0.013	0.004	29.361	0.002	0.002	0.000	0.000	0.000	0.000
51	A	205	ARG	1	0.791	0.886	32.330	0.084	0.084	0.000	0.000	0.000	0.000
52	A	206	LEU	0	0.009	-0.015	28.140	0.003	0.003	0.000	0.000	0.000	0.000
53	A	207	ASP	-1	-0.864	-0.915	28.332	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	208	SER	0	-0.040	-0.017	30.095	0.005	0.005	0.000	0.000	0.000	0.000
55	A	209	THR	0	-0.074	-0.034	32.738	0.004	0.004	0.000	0.000	0.000	0.000
56	A	210	SER	0	-0.015	-0.015	28.172	0.001	0.001	0.000	0.000	0.000	0.000
57	A	211	GLU	-1	-0.907	-0.944	27.885	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	212	LEU	0	-0.101	-0.041	21.856	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	213	THR	0	0.004	0.013	23.361	0.007	0.007	0.000	0.000	0.000	0.000
60	A	214	VAL	0	-0.035	-0.012	23.529	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	215	LYS	1	0.779	0.868	21.759	0.213	0.213	0.000	0.000	0.000	0.000
62	A	216	GLU	-1	-0.859	-0.930	24.272	-0.136	-0.136	0.000	0.000	0.000	0.000
63	A	217	ALA	0	-0.032	-0.011	20.045	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	218	GLU	-1	-0.881	-0.938	20.795	-0.148	-0.148	0.000	0.000	0.000	0.000
65	A	219	ASP	-1	-0.881	-0.963	19.561	-0.233	-0.233	0.000	0.000	0.000	0.000
66	A	220	GLY	0	-0.028	-0.012	16.638	0.012	0.012	0.000	0.000	0.000	0.000
67	A	221	GLU	-1	-0.817	-0.896	16.390	-0.266	-0.266	0.000	0.000	0.000	0.000
68	A	222	GLU	-1	-0.959	-0.990	11.718	-0.577	-0.577	0.000	0.000	0.000	0.000
69	A	223	VAL	0	-0.051	-0.031	12.255	0.058	0.058	0.000	0.000	0.000	0.000
70	A	224	LYS	1	0.931	0.960	12.448	0.195	0.195	0.000	0.000	0.000	0.000
71	A	225	PRO	0	0.011	0.003	13.261	0.030	0.030	0.000	0.000	0.000	0.000
72	A	226	GLY	0	0.052	0.024	16.155	0.019	0.019	0.000	0.000	0.000	0.000
73	A	227	PHE	0	-0.047	-0.021	18.481	0.028	0.028	0.000	0.000	0.000	0.000
74	A	228	VAL	0	0.003	0.004	19.734	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	229	TYR	0	0.010	-0.003	16.986	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	230	ILE	0	-0.022	-0.002	21.657	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	231	ALA	0	0.004	-0.010	23.077	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	232	PRO	0	0.026	0.027	23.637	0.015	0.015	0.000	0.000	0.000	0.000
79	A	233	GLY	0	0.021	0.004	26.818	0.000	0.000	0.000	0.000	0.000	0.000
80	A	234	ASP	-1	-0.937	-0.979	28.754	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	235	PHE	0	-0.018	-0.010	24.468	0.007	0.007	0.000	0.000	0.000	0.000
82	A	236	HIS	0	0.026	-0.007	22.665	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	237	LEU	0	0.004	0.013	18.917	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	238	GLY	0	0.021	0.018	17.472	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	239	LEU	0	0.008	-0.002	12.428	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	240	LYS	1	0.929	0.969	11.020	0.367	0.367	0.000	0.000	0.000	0.000
87	A	241	ALA	0	0.052	0.030	5.416	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	242	GLN	0	-0.017	-0.029	7.143	0.274	0.274	0.000	0.000	0.000	0.000
89	A	243	ASN	0	-0.008	-0.010	5.726	0.017	0.017	0.000	0.000	0.000	0.000
90	A	244	GLY	0	0.008	-0.002	2.934	0.475	0.297	0.378	0.130	-0.329	-0.001
91	A	245	LYS	1	0.938	0.980	3.874	0.498	0.434	0.006	0.100	-0.041	0.000
92	A	246	VAL	0	0.028	0.012	7.169	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	247	PHE	0	-0.014	0.007	9.353	0.145	0.145	0.000	0.000	0.000	0.000
94	A	248	PHE	0	0.036	0.020	12.728	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	249	PHE	0	-0.048	-0.032	14.764	0.017	0.017	0.000	0.000	0.000	0.000
96	A	250	LEU	0	-0.004	0.014	18.046	0.001	0.001	0.000	0.000	0.000	0.000
97	A	251	ASP	-1	-0.824	-0.900	20.730	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	252	LYS	1	0.842	0.901	22.590	0.106	0.106	0.000	0.000	0.000	0.000
99	A	253	SER	0	-0.040	-0.009	24.200	0.014	0.014	0.000	0.000	0.000	0.000
100	A	254	ASP	-1	-0.863	-0.946	26.637	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	255	LYS	1	0.891	0.953	28.193	0.068	0.068	0.000	0.000	0.000	0.000
102	A	256	ILE	0	0.029	0.035	24.882	0.004	0.004	0.000	0.000	0.000	0.000
103	A	257	ASN	0	-0.003	-0.005	29.254	0.001	0.001	0.000	0.000	0.000	0.000
104	A	258	ASN	0	-0.022	-0.022	32.558	0.002	0.002	0.000	0.000	0.000	0.000
105	A	259	VAL	0	-0.018	-0.023	29.159	0.002	0.002	0.000	0.000	0.000	0.000
106	A	260	ARG	1	0.887	0.966	27.101	0.097	0.097	0.000	0.000	0.000	0.000
107	A	261	PRO	0	-0.005	0.006	24.976	0.007	0.007	0.000	0.000	0.000	0.000
108	A	262	ALA	0	-0.032	-0.001	25.417	0.008	0.008	0.000	0.000	0.000	0.000
109	A	263	VAL	0	0.029	-0.005	22.225	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	264	ASP	-1	-0.838	-0.932	21.755	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	265	PHE	0	-0.036	-0.017	19.104	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	266	THR	0	0.004	-0.020	17.945	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	267	LEU	0	-0.005	-0.006	16.916	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	268	ASP	-1	-0.919	-0.953	16.577	-0.197	-0.197	0.000	0.000	0.000	0.000
115	A	269	LYS	1	0.896	0.966	14.394	0.214	0.214	0.000	0.000	0.000	0.000
116	A	270	ALA	0	0.006	0.001	12.695	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	271	ALA	0	0.016	0.008	11.806	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	272	GLU	-1	-0.939	-0.951	11.776	-0.214	-0.214	0.000	0.000	0.000	0.000
119	A	273	ILE	0	-0.085	-0.035	6.930	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	274	TYR	0	-0.004	-0.019	7.233	-0.237	-0.237	0.000	0.000	0.000	0.000
121	A	275	LYS	1	0.890	0.953	7.880	0.332	0.332	0.000	0.000	0.000	0.000
122	A	276	SER	0	0.050	0.029	11.314	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	277	LYS	1	0.877	0.944	9.843	0.216	0.216	0.000	0.000	0.000	0.000
124	A	278	THR	0	0.017	-0.003	12.297	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	279	ILE	0	0.011	0.012	14.236	0.052	0.052	0.000	0.000	0.000	0.000
126	A	280	ALA	0	-0.013	-0.005	17.764	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	281	VAL	0	0.019	0.011	20.425	0.018	0.018	0.000	0.000	0.000	0.000
128	A	282	ILE	0	-0.041	-0.012	23.819	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	283	LEU	0	0.034	0.004	26.650	0.010	0.010	0.000	0.000	0.000	0.000
130	A	284	THR	0	0.038	-0.010	29.675	0.005	0.005	0.000	0.000	0.000	0.000
131	A	285	GLY	0	-0.006	-0.022	32.443	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	286	MET	0	0.001	-0.006	34.184	0.003	0.003	0.000	0.000	0.000	0.000
133	A	287	GLY	0	0.014	0.009	33.934	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	288	LYS	1	0.983	0.972	31.273	0.065	0.065	0.000	0.000	0.000	0.000
135	A	289	ASP	-1	-0.757	-0.847	26.676	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	290	GLY	0	0.085	0.027	24.777	0.001	0.001	0.000	0.000	0.000	0.000
137	A	291	THR	0	-0.002	0.025	24.875	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	292	LYS	1	0.971	0.978	24.765	0.084	0.084	0.000	0.000	0.000	0.000
139	A	293	GLY	0	0.003	-0.003	21.270	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	294	ALA	0	0.031	0.015	20.487	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	295	PHE	0	0.004	0.007	21.700	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	296	LYS	1	0.884	0.943	17.874	0.144	0.144	0.000	0.000	0.000	0.000
143	A	297	VAL	0	0.016	0.017	16.917	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	298	LYS	1	0.812	0.892	17.393	0.091	0.091	0.000	0.000	0.000	0.000
145	A	299	PHE	0	-0.048	-0.005	17.199	0.015	0.015	0.000	0.000	0.000	0.000
146	A	300	TYR	0	-0.016	-0.011	13.525	0.019	0.019	0.000	0.000	0.000	0.000
147	A	301	GLY	0	-0.012	-0.011	14.362	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	302	GLY	0	-0.002	0.008	15.953	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	303	THR	0	-0.070	-0.033	16.637	0.033	0.033	0.000	0.000	0.000	0.000
150	A	304	VAL	0	-0.014	-0.011	19.698	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	305	ILE	0	-0.003	0.004	22.535	0.014	0.014	0.000	0.000	0.000	0.000
152	A	306	ALA	0	-0.006	-0.001	25.321	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	307	GLU	-1	-0.726	-0.830	28.476	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	308	ASP	-1	-0.833	-0.934	31.126	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	309	LYS	1	0.927	0.948	34.402	0.046	0.046	0.000	0.000	0.000	0.000
156	A	310	GLU	-1	-0.884	-0.914	37.528	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	311	THR	0	-0.003	-0.017	34.567	0.001	0.001	0.000	0.000	0.000	0.000
158	A	312	CYS	0	-0.087	-0.010	34.803	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	313	VAL	0	-0.043	-0.006	36.829	0.004	0.004	0.000	0.000	0.000	0.000
160	A	314	VAL	0	-0.014	-0.024	37.222	0.004	0.004	0.000	0.000	0.000	0.000
161	A	315	PHE	0	-0.005	-0.002	34.289	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	316	GLY	0	-0.018	-0.012	35.622	0.003	0.003	0.000	0.000	0.000	0.000
163	A	317	MET	0	-0.056	-0.005	29.140	0.001	0.001	0.000	0.000	0.000	0.000
164	A	318	PRO	0	0.025	0.013	30.218	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	319	LYS	1	0.947	0.983	31.304	0.049	0.049	0.000	0.000	0.000	0.000
166	A	320	SER	0	0.014	-0.018	30.903	0.004	0.004	0.000	0.000	0.000	0.000
167	A	321	VAL	0	-0.019	0.001	26.709	0.000	0.000	0.000	0.000	0.000	0.000
168	A	322	ILE	0	-0.025	-0.031	29.248	0.002	0.002	0.000	0.000	0.000	0.000
169	A	323	GLU	-1	-0.981	-0.994	31.307	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	324	GLU	-1	-0.976	-0.972	29.119	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	325	GLY	0	-0.031	-0.004	29.824	0.003	0.003	0.000	0.000	0.000	0.000
172	A	326	TYR	0	-0.042	-0.038	24.817	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	327	ALA	0	-0.032	-0.015	24.939	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	328	ASP	-1	-0.781	-0.859	22.753	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	329	TYR	0	-0.014	-0.020	23.545	0.009	0.009	0.000	0.000	0.000	0.000
176	A	330	VAL	0	0.022	0.014	28.064	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	331	LEU	0	-0.016	-0.018	28.014	0.005	0.005	0.000	0.000	0.000	0.000
178	A	332	PRO	0	0.040	0.046	31.730	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	333	ALA	0	0.037	-0.019	31.287	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	334	TYR	0	-0.015	-0.047	31.050	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	335	LYS	1	0.951	0.981	31.677	0.055	0.055	0.000	0.000	0.000	0.000
182	A	336	ILE	0	-0.055	-0.007	26.183	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	337	PRO	0	-0.010	0.015	26.403	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	338	GLU	-1	-0.893	-0.950	26.117	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	339	LYS	1	0.846	0.928	24.646	0.073	0.073	0.000	0.000	0.000	0.000
186	A	340	LEU	0	-0.025	-0.027	21.157	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	341	ILE	0	-0.012	-0.009	21.612	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	342	GLU	-1	-0.895	-0.924	22.747	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	343	LEU	0	-0.080	-0.026	19.851	0.004	0.004	0.000	0.000	0.000	0.000
190	A	344	VAL	-1	-0.953	-0.955	17.010	-0.160	-0.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:155:ACE )