FMO DATABASE

FMODB ID: Q1L2Y

Calculation Name: 3SFT-A-Xray372

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: 2023-03-14

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2073693.893624
FMO2-HF: Nuclear repulsion	2002349.810343
FMO2-HF: Total energy	-71344.083282
FMO2-MP2: Total energy	-71553.268299

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:156:VAL)

Summations of interaction energy for fragment #1(A:156:VAL)

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.
-12.347	-2.511	6.976	-5.807	-11.004	-0.016

Interaction energy analysis for fragmet #1(A:156:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.027

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	158	GLY	0	0.041	0.023	3.454	-1.970	1.282	0.013	-1.801	-1.464	0.005
4	A	159	LYS	1	0.856	0.912	5.560	0.446	0.446	0.000	0.000	0.000	0.000
5	A	160	ILE	0	-0.001	0.014	6.219	0.080	0.080	0.000	0.000	0.000	0.000
6	A	161	VAL	0	0.011	0.014	7.941	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	162	VAL	0	-0.025	-0.020	10.367	0.048	0.048	0.000	0.000	0.000	0.000
8	A	163	ILE	0	0.036	0.015	13.090	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	164	GLY	0	-0.004	0.003	16.864	0.023	0.023	0.000	0.000	0.000	0.000
10	A	165	SER	0	-0.011	-0.018	19.345	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	166	SER	0	0.022	0.004	23.004	0.011	0.011	0.000	0.000	0.000	0.000
12	A	167	THR	0	0.049	0.022	26.320	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	168	GLY	0	0.041	0.021	29.776	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	169	GLY	0	0.008	0.009	25.911	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	170	PRO	0	0.027	-0.004	25.939	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	171	ARG	1	0.896	0.957	27.176	0.042	0.042	0.000	0.000	0.000	0.000
17	A	172	SER	0	-0.022	-0.042	25.878	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	173	LEU	0	0.006	-0.009	20.967	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	174	ASP	-1	-0.758	-0.840	24.101	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	175	MET	0	-0.054	-0.021	26.883	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	176	ILE	0	-0.005	-0.004	20.354	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	177	ILE	0	-0.004	-0.010	18.277	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	178	PRO	0	-0.004	0.000	21.415	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	179	ASN	0	-0.081	-0.031	23.547	0.003	0.003	0.000	0.000	0.000	0.000
25	A	180	LEU	0	-0.012	0.000	17.343	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	181	PRO	0	0.007	0.014	18.858	0.015	0.015	0.000	0.000	0.000	0.000
27	A	182	LYS	1	0.866	0.896	18.311	0.060	0.060	0.000	0.000	0.000	0.000
28	A	183	ASN	0	-0.016	-0.016	16.577	0.018	0.018	0.000	0.000	0.000	0.000
29	A	184	PHE	0	0.024	0.012	12.957	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	185	PRO	0	-0.007	0.000	11.427	0.011	0.011	0.000	0.000	0.000	0.000
31	A	186	ALA	0	-0.046	-0.026	8.819	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	187	PRO	0	-0.015	0.006	6.522	0.078	0.078	0.000	0.000	0.000	0.000
33	A	188	ILE	0	0.021	0.015	9.730	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	189	VAL	0	-0.010	-0.008	10.534	0.054	0.054	0.000	0.000	0.000	0.000
35	A	190	VAL	0	0.014	0.006	13.491	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	191	VAL	0	-0.023	-0.014	16.013	0.024	0.024	0.000	0.000	0.000	0.000
37	A	192	GLN	0	0.023	0.020	18.768	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	193	HIS	0	-0.042	-0.036	22.495	0.012	0.012	0.000	0.000	0.000	0.000
39	A	194	MET	0	-0.013	-0.010	25.100	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	195	PRO	0	0.010	0.017	26.975	0.006	0.006	0.000	0.000	0.000	0.000
41	A	196	PRO	0	0.041	0.015	27.280	0.000	0.000	0.000	0.000	0.000	0.000
42	A	197	GLY	0	0.017	0.012	27.331	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	198	PHE	0	0.007	-0.007	28.713	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	199	THR	0	-0.026	-0.014	23.156	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	200	LYS	1	0.935	0.962	24.370	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	201	SER	0	-0.049	-0.045	25.539	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	202	LEU	0	0.001	0.000	22.745	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	203	ALA	0	0.024	0.013	21.869	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	204	MET	0	0.027	0.008	23.068	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	205	ARG	1	0.754	0.854	26.204	0.022	0.022	0.000	0.000	0.000	0.000
51	A	206	LEU	0	0.026	0.014	22.049	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	207	ASP	-1	-0.827	-0.893	22.230	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	208	SER	0	-0.059	-0.036	24.005	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	209	THR	0	-0.057	-0.033	26.244	0.001	0.001	0.000	0.000	0.000	0.000
55	A	210	SER	0	-0.028	-0.029	22.025	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	211	GLU	-1	-0.811	-0.891	22.059	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	212	LEU	0	-0.058	-0.002	15.714	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	213	THR	0	0.022	0.023	17.959	0.008	0.008	0.000	0.000	0.000	0.000
59	A	214	VAL	0	-0.048	-0.028	17.619	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	215	LYS	1	0.762	0.842	16.015	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	216	GLU	-1	-0.781	-0.875	18.305	0.059	0.059	0.000	0.000	0.000	0.000
62	A	217	ALA	0	-0.022	-0.004	14.945	0.013	0.013	0.000	0.000	0.000	0.000
63	A	218	GLU	-1	-0.840	-0.910	15.733	0.147	0.147	0.000	0.000	0.000	0.000
64	A	219	ASP	-1	-0.859	-0.943	14.948	0.418	0.418	0.000	0.000	0.000	0.000
65	A	220	GLY	0	0.010	0.004	12.432	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	221	GLU	-1	-0.786	-0.863	12.442	0.221	0.221	0.000	0.000	0.000	0.000
67	A	222	GLU	-1	-0.822	-0.897	7.558	0.727	0.727	0.000	0.000	0.000	0.000
68	A	223	VAL	0	-0.032	-0.025	6.285	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	224	LYS	1	0.834	0.919	6.814	-0.224	-0.224	0.000	0.000	0.000	0.000
70	A	225	PRO	0	0.034	0.010	7.894	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	226	GLY	0	0.045	0.017	10.563	0.048	0.048	0.000	0.000	0.000	0.000
72	A	227	PHE	0	-0.045	-0.023	12.831	0.042	0.042	0.000	0.000	0.000	0.000
73	A	228	VAL	0	-0.002	-0.004	13.447	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	229	TYR	0	-0.029	-0.015	10.998	0.013	0.013	0.000	0.000	0.000	0.000
75	A	230	ILE	0	0.003	0.004	15.408	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	231	ALA	0	-0.001	-0.004	17.255	0.024	0.024	0.000	0.000	0.000	0.000
77	A	232	PRO	0	0.019	0.018	18.423	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	233	GLY	0	0.016	-0.006	21.440	0.000	0.000	0.000	0.000	0.000	0.000
79	A	234	ASP	-1	-0.832	-0.905	24.043	0.100	0.100	0.000	0.000	0.000	0.000
80	A	235	PHE	0	0.019	0.018	19.855	0.009	0.009	0.000	0.000	0.000	0.000
81	A	236	HIS	0	0.004	-0.030	17.863	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	237	LEU	0	-0.021	0.006	13.469	0.025	0.025	0.000	0.000	0.000	0.000
83	A	238	GLY	0	0.041	0.028	12.725	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	239	LEU	0	-0.008	-0.011	7.005	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	240	LYS	1	0.887	0.948	7.446	-0.638	-0.638	0.000	0.000	0.000	0.000
86	A	241	ALA	0	0.045	0.025	2.812	-0.466	-0.011	0.279	-0.186	-0.547	0.001
87	A	242	GLN	0	-0.012	-0.023	4.319	-0.543	-0.505	-0.001	-0.010	-0.027	0.000
88	A	243	ASN	0	-0.004	-0.012	5.451	0.198	0.198	0.000	0.000	0.000	0.000
89	A	244	GLY	0	0.018	0.018	2.768	-2.646	-1.928	1.082	-0.892	-0.907	0.006
90	A	245	LYS	1	0.807	0.898	2.784	-4.658	-2.489	0.769	-1.016	-1.922	-0.013
91	A	246	VAL	0	0.029	0.003	2.434	-0.114	0.303	3.239	-0.867	-2.789	-0.006
92	A	247	PHE	0	-0.005	0.011	4.474	-0.397	-0.338	-0.001	-0.020	-0.039	0.000
93	A	248	PHE	0	0.047	0.017	8.255	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	249	PHE	0	-0.065	-0.043	11.012	0.059	0.059	0.000	0.000	0.000	0.000
95	A	250	LEU	0	0.000	0.005	13.755	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	251	ASP	-1	-0.796	-0.870	16.359	0.197	0.197	0.000	0.000	0.000	0.000
97	A	252	LYS	1	0.821	0.881	18.138	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	253	SER	0	-0.037	-0.021	20.046	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	254	ASP	-1	-0.871	-0.931	22.643	0.081	0.081	0.000	0.000	0.000	0.000
100	A	255	LYS	1	0.833	0.932	23.711	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	256	ILE	0	0.032	0.027	20.206	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	257	ASN	0	-0.009	-0.015	24.379	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	258	ASN	0	0.037	0.015	27.401	0.011	0.011	0.000	0.000	0.000	0.000
104	A	259	VAL	0	-0.011	-0.013	23.641	0.002	0.002	0.000	0.000	0.000	0.000
105	A	260	ARG	1	0.809	0.895	22.147	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	261	PRO	0	-0.001	0.020	19.241	0.001	0.001	0.000	0.000	0.000	0.000
107	A	262	ALA	0	-0.033	-0.013	20.164	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	263	VAL	0	0.035	0.014	16.346	0.009	0.009	0.000	0.000	0.000	0.000
109	A	264	ASP	-1	-0.785	-0.907	16.145	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	265	PHE	0	-0.003	-0.002	14.841	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	266	THR	0	-0.004	-0.019	12.269	0.018	0.018	0.000	0.000	0.000	0.000
112	A	267	LEU	0	-0.010	-0.002	11.399	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	268	ASP	-1	-0.838	-0.881	11.511	0.048	0.048	0.000	0.000	0.000	0.000
114	A	269	LYS	1	0.795	0.909	9.531	-0.172	-0.172	0.000	0.000	0.000	0.000
115	A	270	ALA	0	0.008	0.008	7.092	0.010	0.010	0.000	0.000	0.000	0.000
116	A	271	ALA	0	0.010	0.011	6.735	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	272	GLU	-1	-0.813	-0.872	8.503	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	273	ILE	0	-0.056	-0.013	2.545	-0.743	-0.062	0.710	-0.244	-1.148	-0.001
119	A	274	TYR	0	0.013	-0.007	3.211	-2.541	-0.528	0.887	-0.768	-2.132	-0.008
120	A	275	LYS	1	0.821	0.911	4.679	-0.041	-0.007	-0.001	-0.003	-0.029	0.000
121	A	276	SER	0	0.059	0.040	8.369	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	277	LYS	1	0.859	0.929	5.451	1.832	1.832	0.000	0.000	0.000	0.000
123	A	278	THR	0	-0.003	-0.017	7.590	0.004	0.004	0.000	0.000	0.000	0.000
124	A	279	ILE	0	-0.012	-0.004	9.139	0.038	0.038	0.000	0.000	0.000	0.000
125	A	280	ALA	0	0.019	0.012	12.444	0.032	0.032	0.000	0.000	0.000	0.000
126	A	281	VAL	0	0.000	-0.003	14.825	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	282	ILE	0	-0.020	0.005	17.978	0.020	0.020	0.000	0.000	0.000	0.000
128	A	283	LEU	0	0.028	0.006	20.811	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	284	THR	0	0.015	-0.008	23.722	0.008	0.008	0.000	0.000	0.000	0.000
130	A	285	GLY	0	-0.003	-0.022	26.645	0.004	0.004	0.000	0.000	0.000	0.000
131	A	286	MET	0	-0.007	0.004	28.078	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	287	GLY	0	0.010	0.009	28.305	0.003	0.003	0.000	0.000	0.000	0.000
133	A	288	LYS	1	0.883	0.911	26.105	0.033	0.033	0.000	0.000	0.000	0.000
134	A	289	ASP	-1	-0.759	-0.872	21.195	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	290	GLY	0	0.053	0.012	18.837	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	291	THR	0	-0.020	0.032	19.231	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	292	LYS	1	0.919	0.944	20.172	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	293	GLY	0	0.006	-0.004	16.063	0.000	0.000	0.000	0.000	0.000	0.000
139	A	294	ALA	0	0.003	0.000	15.473	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	295	PHE	0	0.010	0.016	17.005	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	296	LYS	1	0.879	0.919	13.710	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	297	VAL	0	-0.004	0.002	11.775	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	298	LYS	1	0.792	0.880	13.536	0.211	0.211	0.000	0.000	0.000	0.000
144	A	299	PHE	0	-0.042	-0.007	14.931	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	300	TYR	0	-0.065	-0.060	10.956	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	301	GLY	0	0.002	0.000	11.977	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	302	GLY	0	0.000	0.004	12.019	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	303	THR	0	-0.089	-0.045	12.609	0.046	0.046	0.000	0.000	0.000	0.000
149	A	304	VAL	0	-0.013	-0.011	14.681	0.000	0.000	0.000	0.000	0.000	0.000
150	A	305	ILE	0	-0.019	-0.004	17.478	0.007	0.007	0.000	0.000	0.000	0.000
151	A	306	ALA	0	0.002	0.005	19.939	0.010	0.010	0.000	0.000	0.000	0.000
152	A	307	GLU	-1	-0.729	-0.829	22.985	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	308	ASP	-1	-0.830	-0.928	25.445	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	309	LYS	1	0.942	0.960	28.944	0.052	0.052	0.000	0.000	0.000	0.000
155	A	310	GLU	-1	-0.875	-0.908	31.841	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	311	THR	0	0.000	-0.025	28.552	0.001	0.001	0.000	0.000	0.000	0.000
157	A	312	CYS	0	-0.066	0.004	29.157	0.004	0.004	0.000	0.000	0.000	0.000
158	A	313	VAL	0	-0.041	-0.022	30.809	0.003	0.003	0.000	0.000	0.000	0.000
159	A	314	VAL	0	-0.026	-0.030	31.129	0.003	0.003	0.000	0.000	0.000	0.000
160	A	315	PHE	0	0.035	0.020	28.694	0.000	0.000	0.000	0.000	0.000	0.000
161	A	316	GLY	0	-0.017	-0.014	29.703	0.001	0.001	0.000	0.000	0.000	0.000
162	A	317	MET	0	-0.043	-0.004	22.784	0.001	0.001	0.000	0.000	0.000	0.000
163	A	318	PRO	0	0.021	0.004	24.444	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	319	LYS	1	0.790	0.888	25.521	0.040	0.040	0.000	0.000	0.000	0.000
165	A	320	SER	0	0.033	-0.003	25.410	0.000	0.000	0.000	0.000	0.000	0.000
166	A	321	VAL	0	-0.015	-0.008	21.005	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	322	ILE	0	-0.020	-0.010	23.971	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	323	GLU	-1	-0.846	-0.907	26.443	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	324	GLU	-1	-0.841	-0.899	25.077	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	325	GLY	0	-0.007	0.007	25.546	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	326	TYR	0	-0.076	-0.067	20.075	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	327	ALA	0	-0.020	-0.013	20.361	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	328	ASP	-1	-0.787	-0.858	18.166	-0.242	-0.242	0.000	0.000	0.000	0.000
174	A	329	TYR	0	-0.007	-0.016	18.745	0.006	0.006	0.000	0.000	0.000	0.000
175	A	330	VAL	0	0.020	0.007	22.972	0.004	0.004	0.000	0.000	0.000	0.000
176	A	331	LEU	0	0.007	0.004	22.448	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	332	PRO	0	0.035	0.042	26.192	0.003	0.003	0.000	0.000	0.000	0.000
178	A	333	ALA	0	0.018	-0.016	25.178	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	334	TYR	0	-0.033	-0.058	24.918	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	335	LYS	1	0.822	0.890	25.696	0.117	0.117	0.000	0.000	0.000	0.000
181	A	336	ILE	0	-0.032	0.001	20.113	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	337	PRO	0	0.001	0.003	20.346	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	338	GLU	-1	-0.806	-0.880	20.355	-0.152	-0.152	0.000	0.000	0.000	0.000
184	A	339	LYS	1	0.850	0.922	19.075	0.206	0.206	0.000	0.000	0.000	0.000
185	A	340	LEU	0	-0.019	-0.024	15.149	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	341	ILE	0	-0.004	-0.004	15.881	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	342	GLU	-1	-0.870	-0.913	17.113	-0.258	-0.258	0.000	0.000	0.000	0.000
188	A	343	LEU	0	-0.038	-0.004	14.466	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	344	VAL	0	-0.054	-0.008	11.516	-0.098	-0.098	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:156:VAL)