FMO DATABASE

FMODB ID: R5L78

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:

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2068064.997767
FMO2-HF: Nuclear repulsion	1996721.242945
FMO2-HF: Total energy	-71343.754822
FMO2-MP2: Total energy	-71552.928148

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.
-11.336	-1.491	5.531	-5.181	-10.199	-0.015

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 : 0.027 / q_NPA : 0.021

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	0.033	0.010	3.132	-2.540	1.032	0.110	-1.915	-1.768	0.004
4	A	159	LYS	1	0.868	0.918	4.228	0.183	0.272	-0.001	-0.027	-0.062	0.000
5	A	160	ILE	0	0.004	0.013	5.961	0.060	0.060	0.000	0.000	0.000	0.000
6	A	161	VAL	0	0.011	0.013	7.829	0.019	0.019	0.000	0.000	0.000	0.000
7	A	162	VAL	0	-0.014	-0.003	10.195	0.054	0.054	0.000	0.000	0.000	0.000
8	A	163	ILE	0	0.013	-0.003	12.827	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	164	GLY	0	0.015	0.014	16.595	0.024	0.024	0.000	0.000	0.000	0.000
10	A	165	SER	0	-0.007	-0.023	19.206	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	166	SER	0	0.013	0.004	22.759	0.013	0.013	0.000	0.000	0.000	0.000
12	A	167	THR	0	0.057	0.031	26.064	0.000	0.000	0.000	0.000	0.000	0.000
13	A	168	GLY	0	0.025	0.004	29.073	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	169	GLY	0	0.016	0.014	25.583	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	170	PRO	0	0.014	-0.016	25.596	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	171	ARG	1	0.907	0.964	26.841	0.065	0.065	0.000	0.000	0.000	0.000
17	A	172	SER	0	-0.018	-0.037	25.822	0.000	0.000	0.000	0.000	0.000	0.000
18	A	173	LEU	0	0.014	0.002	20.635	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	174	ASP	-1	-0.753	-0.834	23.932	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	175	MET	0	-0.058	-0.022	26.503	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	176	ILE	0	-0.017	-0.026	20.150	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	177	ILE	0	0.008	-0.005	18.293	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	178	PRO	0	-0.006	0.003	21.320	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	179	ASN	0	-0.086	-0.035	23.386	0.008	0.008	0.000	0.000	0.000	0.000
25	A	180	LEU	0	-0.019	0.005	17.053	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	181	PRO	0	0.003	0.003	18.120	0.017	0.017	0.000	0.000	0.000	0.000
27	A	182	LYS	1	0.869	0.909	18.260	0.076	0.076	0.000	0.000	0.000	0.000
28	A	183	ASN	0	-0.039	-0.031	16.395	0.007	0.007	0.000	0.000	0.000	0.000
29	A	184	PHE	0	0.034	0.021	12.816	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	185	PRO	0	0.012	-0.001	10.780	0.012	0.012	0.000	0.000	0.000	0.000
31	A	186	ALA	0	-0.057	-0.015	8.561	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	187	PRO	0	-0.006	0.008	6.505	0.099	0.099	0.000	0.000	0.000	0.000
33	A	188	ILE	0	0.011	0.004	9.741	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	189	VAL	0	-0.017	-0.008	10.138	0.062	0.062	0.000	0.000	0.000	0.000
35	A	190	VAL	0	0.014	0.004	13.094	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	191	VAL	0	-0.009	-0.004	15.733	0.029	0.029	0.000	0.000	0.000	0.000
37	A	192	GLN	0	0.012	0.007	18.405	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	193	HIS	0	-0.048	-0.040	22.105	0.015	0.015	0.000	0.000	0.000	0.000
39	A	194	MET	0	-0.005	-0.012	24.773	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	195	PRO	0	-0.003	0.017	26.868	0.006	0.006	0.000	0.000	0.000	0.000
41	A	196	PRO	0	0.036	0.004	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	197	GLY	0	0.028	0.010	27.357	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	198	PHE	0	-0.006	0.000	28.124	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	199	THR	0	-0.016	-0.018	22.643	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	200	LYS	1	1.008	1.013	23.911	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	201	SER	0	-0.063	-0.049	25.323	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	202	LEU	0	0.007	0.005	22.790	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	203	ALA	0	0.023	0.013	21.905	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	204	MET	0	0.020	0.009	23.135	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	205	ARG	1	0.766	0.856	26.111	0.046	0.046	0.000	0.000	0.000	0.000
51	A	206	LEU	0	0.018	-0.005	21.696	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	207	ASP	-1	-0.856	-0.906	22.080	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	208	SER	0	-0.053	-0.030	23.772	0.000	0.000	0.000	0.000	0.000	0.000
54	A	209	THR	0	-0.035	-0.020	26.146	0.002	0.002	0.000	0.000	0.000	0.000
55	A	210	SER	0	-0.047	-0.034	21.821	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	211	GLU	-1	-0.798	-0.882	21.754	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	212	LEU	0	-0.056	-0.014	15.677	0.002	0.002	0.000	0.000	0.000	0.000
58	A	213	THR	0	0.016	0.019	17.435	0.013	0.013	0.000	0.000	0.000	0.000
59	A	214	VAL	0	-0.049	-0.025	17.302	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	215	LYS	1	0.768	0.843	16.110	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	216	GLU	-1	-0.822	-0.906	18.212	0.028	0.028	0.000	0.000	0.000	0.000
62	A	217	ALA	0	-0.029	-0.007	14.561	0.012	0.012	0.000	0.000	0.000	0.000
63	A	218	GLU	-1	-0.861	-0.911	15.668	0.128	0.128	0.000	0.000	0.000	0.000
64	A	219	ASP	-1	-0.864	-0.946	15.037	0.335	0.335	0.000	0.000	0.000	0.000
65	A	220	GLY	0	-0.029	-0.013	12.991	0.002	0.002	0.000	0.000	0.000	0.000
66	A	221	GLU	-1	-0.830	-0.899	12.560	0.199	0.199	0.000	0.000	0.000	0.000
67	A	222	GLU	-1	-0.840	-0.905	7.572	0.743	0.743	0.000	0.000	0.000	0.000
68	A	223	VAL	0	-0.036	-0.032	6.453	-0.123	-0.123	0.000	0.000	0.000	0.000
69	A	224	LYS	1	0.925	0.961	6.646	-0.162	-0.162	0.000	0.000	0.000	0.000
70	A	225	PRO	0	0.014	0.001	7.609	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	226	GLY	0	0.060	0.027	10.183	0.058	0.058	0.000	0.000	0.000	0.000
72	A	227	PHE	0	-0.049	-0.020	12.535	0.053	0.053	0.000	0.000	0.000	0.000
73	A	228	VAL	0	0.002	-0.001	13.320	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	229	TYR	0	-0.009	-0.006	10.754	0.017	0.017	0.000	0.000	0.000	0.000
75	A	230	ILE	0	-0.017	-0.002	15.463	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	231	ALA	0	0.003	-0.004	16.928	0.024	0.024	0.000	0.000	0.000	0.000
77	A	232	PRO	0	0.034	0.029	18.102	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	233	GLY	0	0.009	-0.007	21.149	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	234	ASP	-1	-0.815	-0.914	23.618	0.084	0.084	0.000	0.000	0.000	0.000
80	A	235	PHE	0	0.010	0.009	19.762	0.009	0.009	0.000	0.000	0.000	0.000
81	A	236	HIS	0	0.031	-0.012	17.834	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	237	LEU	0	-0.008	0.009	13.262	0.024	0.024	0.000	0.000	0.000	0.000
83	A	238	GLY	0	0.033	0.018	12.636	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	239	LEU	0	-0.006	-0.009	6.775	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	240	LYS	1	0.925	0.969	7.158	-0.656	-0.656	0.000	0.000	0.000	0.000
86	A	241	ALA	0	0.044	0.023	2.951	-0.464	0.003	0.242	-0.177	-0.533	0.001
87	A	242	GLN	0	-0.015	-0.026	4.326	-0.495	-0.465	-0.001	-0.010	-0.019	0.000
88	A	243	ASN	0	0.002	-0.005	5.808	0.048	0.048	0.000	0.000	0.000	0.000
89	A	244	GLY	0	0.019	0.011	3.120	-1.868	-1.025	0.223	-0.448	-0.617	0.004
90	A	245	LYS	1	0.816	0.907	2.859	-4.161	-1.795	0.715	-1.246	-1.835	-0.014
91	A	246	VAL	0	0.029	0.007	2.519	0.124	0.205	2.780	-0.517	-2.344	-0.002
92	A	247	PHE	0	-0.012	0.005	4.659	-0.344	-0.290	-0.001	-0.015	-0.038	0.000
93	A	248	PHE	0	0.046	0.020	8.399	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	249	PHE	0	-0.062	-0.040	10.718	0.060	0.060	0.000	0.000	0.000	0.000
95	A	250	LEU	0	0.002	0.011	13.762	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	251	ASP	-1	-0.809	-0.877	16.505	0.179	0.179	0.000	0.000	0.000	0.000
97	A	252	LYS	1	0.796	0.882	18.357	-0.120	-0.120	0.000	0.000	0.000	0.000
98	A	253	SER	0	-0.043	-0.027	20.025	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	254	ASP	-1	-0.860	-0.937	22.617	0.063	0.063	0.000	0.000	0.000	0.000
100	A	255	LYS	1	0.863	0.943	23.777	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	256	ILE	0	0.022	0.029	20.330	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	257	ASN	0	-0.017	-0.013	24.447	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	258	ASN	0	0.018	-0.002	27.510	0.011	0.011	0.000	0.000	0.000	0.000
104	A	259	VAL	0	-0.013	-0.022	23.543	0.001	0.001	0.000	0.000	0.000	0.000
105	A	260	ARG	1	0.811	0.921	22.046	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	261	PRO	0	0.004	0.009	19.164	0.002	0.002	0.000	0.000	0.000	0.000
107	A	262	ALA	0	-0.052	-0.009	19.889	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	263	VAL	0	0.032	-0.004	16.248	0.006	0.006	0.000	0.000	0.000	0.000
109	A	264	ASP	-1	-0.832	-0.929	16.111	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	265	PHE	0	-0.020	-0.010	14.461	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	266	THR	0	0.001	-0.016	11.931	0.013	0.013	0.000	0.000	0.000	0.000
112	A	267	LEU	0	-0.003	0.003	11.382	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	268	ASP	-1	-0.869	-0.899	11.776	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	269	LYS	1	0.854	0.929	9.738	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	270	ALA	0	0.008	0.001	7.200	0.008	0.008	0.000	0.000	0.000	0.000
116	A	271	ALA	0	0.017	0.010	6.964	-0.196	-0.196	0.000	0.000	0.000	0.000
117	A	272	GLU	-1	-0.850	-0.884	8.909	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	273	ILE	0	-0.074	-0.022	2.816	-0.676	0.049	0.298	-0.171	-0.853	-0.001
119	A	274	TYR	0	-0.007	-0.018	2.985	-2.246	-0.660	1.167	-0.654	-2.099	-0.007
120	A	275	LYS	1	0.871	0.937	5.180	0.053	0.085	-0.001	-0.001	-0.031	0.000
121	A	276	SER	0	0.067	0.047	8.711	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	277	LYS	1	0.861	0.934	5.934	1.980	1.980	0.000	0.000	0.000	0.000
123	A	278	THR	0	0.006	-0.018	7.849	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	279	ILE	0	-0.002	0.001	9.303	0.071	0.071	0.000	0.000	0.000	0.000
125	A	280	ALA	0	0.001	0.005	12.297	0.024	0.024	0.000	0.000	0.000	0.000
126	A	281	VAL	0	0.006	0.000	14.747	0.004	0.004	0.000	0.000	0.000	0.000
127	A	282	ILE	0	-0.031	-0.004	17.826	0.022	0.022	0.000	0.000	0.000	0.000
128	A	283	LEU	0	0.018	0.000	20.673	0.002	0.002	0.000	0.000	0.000	0.000
129	A	284	THR	0	0.028	-0.005	23.429	0.010	0.010	0.000	0.000	0.000	0.000
130	A	285	GLY	0	-0.012	-0.022	26.084	0.002	0.002	0.000	0.000	0.000	0.000
131	A	286	MET	0	-0.010	-0.004	27.957	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	287	GLY	0	0.016	0.007	28.026	0.001	0.001	0.000	0.000	0.000	0.000
133	A	288	LYS	1	0.897	0.929	26.222	0.058	0.058	0.000	0.000	0.000	0.000
134	A	289	ASP	-1	-0.766	-0.860	21.185	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	290	GLY	0	0.081	0.021	19.283	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	291	THR	0	-0.036	0.012	19.729	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	292	LYS	1	0.998	0.997	20.762	0.008	0.008	0.000	0.000	0.000	0.000
138	A	293	GLY	0	-0.008	-0.010	16.690	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	294	ALA	0	0.014	0.007	15.937	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	295	PHE	0	0.011	0.012	17.647	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	296	LYS	1	0.874	0.918	14.188	0.037	0.037	0.000	0.000	0.000	0.000
142	A	297	VAL	0	0.001	0.005	12.188	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	298	LYS	1	0.809	0.886	14.065	0.262	0.262	0.000	0.000	0.000	0.000
144	A	299	PHE	0	-0.045	-0.004	15.340	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	300	TYR	0	-0.072	-0.064	11.318	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	301	GLY	0	-0.013	-0.010	12.289	-0.103	-0.103	0.000	0.000	0.000	0.000
147	A	302	GLY	0	-0.006	0.006	12.249	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	303	THR	0	-0.085	-0.044	12.988	0.061	0.061	0.000	0.000	0.000	0.000
149	A	304	VAL	0	-0.013	-0.013	14.957	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	305	ILE	0	-0.013	-0.002	17.533	0.012	0.012	0.000	0.000	0.000	0.000
151	A	306	ALA	0	-0.002	0.004	19.950	0.010	0.010	0.000	0.000	0.000	0.000
152	A	307	GLU	-1	-0.714	-0.825	22.964	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	308	ASP	-1	-0.827	-0.933	25.266	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	309	LYS	1	0.943	0.961	28.734	0.072	0.072	0.000	0.000	0.000	0.000
155	A	310	GLU	-1	-0.884	-0.909	31.719	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	311	THR	0	-0.002	-0.025	28.371	0.003	0.003	0.000	0.000	0.000	0.000
157	A	312	CYS	0	-0.078	-0.002	28.749	0.002	0.002	0.000	0.000	0.000	0.000
158	A	313	VAL	0	-0.044	-0.013	30.575	0.005	0.005	0.000	0.000	0.000	0.000
159	A	314	VAL	0	-0.011	-0.023	31.010	0.005	0.005	0.000	0.000	0.000	0.000
160	A	315	PHE	0	0.006	0.006	28.798	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	316	GLY	0	-0.004	-0.004	29.695	0.002	0.002	0.000	0.000	0.000	0.000
162	A	317	MET	0	-0.044	-0.003	22.762	0.002	0.002	0.000	0.000	0.000	0.000
163	A	318	PRO	0	0.025	0.012	24.626	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	319	LYS	1	0.799	0.890	25.689	0.061	0.061	0.000	0.000	0.000	0.000
165	A	320	SER	0	0.011	-0.015	25.892	0.002	0.002	0.000	0.000	0.000	0.000
166	A	321	VAL	0	-0.011	-0.002	21.490	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	322	ILE	0	-0.017	-0.023	24.348	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	323	GLU	-1	-0.846	-0.907	26.619	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	324	GLU	-1	-0.860	-0.913	25.192	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	325	GLY	0	-0.013	0.005	26.092	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	326	TYR	0	-0.082	-0.064	20.623	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	327	ALA	0	-0.029	-0.012	20.738	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	328	ASP	-1	-0.779	-0.851	18.564	-0.296	-0.296	0.000	0.000	0.000	0.000
174	A	329	TYR	0	-0.004	-0.017	18.885	0.010	0.010	0.000	0.000	0.000	0.000
175	A	330	VAL	0	0.022	0.014	23.075	0.001	0.001	0.000	0.000	0.000	0.000
176	A	331	LEU	0	-0.011	-0.009	22.441	0.001	0.001	0.000	0.000	0.000	0.000
177	A	332	PRO	0	0.046	0.050	25.956	0.001	0.001	0.000	0.000	0.000	0.000
178	A	333	ALA	0	0.025	-0.022	25.085	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	334	TYR	0	-0.016	-0.057	24.765	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	335	LYS	1	0.867	0.918	25.676	0.145	0.145	0.000	0.000	0.000	0.000
181	A	336	ILE	0	-0.045	-0.005	20.019	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	337	PRO	0	-0.004	0.020	20.107	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	338	GLU	-1	-0.827	-0.899	20.011	-0.186	-0.186	0.000	0.000	0.000	0.000
184	A	339	LYS	1	0.845	0.924	19.076	0.247	0.247	0.000	0.000	0.000	0.000
185	A	340	LEU	0	-0.021	-0.023	14.887	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	341	ILE	0	-0.009	-0.012	15.816	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	342	GLU	-1	-0.881	-0.908	17.339	-0.287	-0.287	0.000	0.000	0.000	0.000
188	A	343	LEU	0	-0.043	-0.004	14.604	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	344	VAL	0	-0.053	-0.003	11.398	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:VAL)