FMO DATABASE

FMODB ID: R1378

Calculation Name: 1YQ8-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YQ8

Chain ID: A

ChEMBL ID:

UniProt ID: P22536

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	191
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1574810.195475
FMO2-HF: Nuclear repulsion	1506660.863901
FMO2-HF: Total energy	-68149.331575
FMO2-MP2: Total energy	-68347.862844

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:142:VAL )

Summations of interaction energy for fragment #1(A:142: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.
-3.888	-0.713	-0.019	-1.815	-1.341	-0.004

Interaction energy analysis for fragmet #1(A:142:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.022

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	144	VAL	0	0.007	0.002	3.836	-2.049	1.126	-0.019	-1.815	-1.341	-0.004
4	A	145	GLU	-1	-0.855	-0.913	6.010	-1.390	-1.390	0.000	0.000	0.000	0.000
5	A	146	ASP	-1	-0.903	-0.853	8.710	-0.562	-0.562	0.000	0.000	0.000	0.000
6	A	147	SER	0	0.020	0.005	12.136	0.018	0.018	0.000	0.000	0.000	0.000
7	A	148	GLY	0	-0.010	-0.002	15.264	0.037	0.037	0.000	0.000	0.000	0.000
8	A	149	ALA	0	-0.023	0.001	18.603	0.041	0.041	0.000	0.000	0.000	0.000
9	A	150	SER	0	-0.038	-0.029	17.603	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	151	PHE	0	0.093	0.008	18.904	0.024	0.024	0.000	0.000	0.000	0.000
11	A	152	GLY	0	-0.007	0.005	17.172	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	153	GLH	0	-0.093	-0.130	10.806	0.026	0.026	0.000	0.000	0.000	0.000
13	A	154	SER	0	-0.009	0.018	13.103	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	155	LEU	0	0.172	0.080	7.952	0.142	0.142	0.000	0.000	0.000	0.000
15	A	156	LEU	0	-0.141	-0.091	10.955	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	157	ASP	-1	-0.893	-0.932	12.839	0.025	0.025	0.000	0.000	0.000	0.000
17	A	158	THR	0	-0.013	0.003	8.198	0.065	0.065	0.000	0.000	0.000	0.000
18	A	159	THR	0	-0.091	-0.051	11.094	0.107	0.107	0.000	0.000	0.000	0.000
19	A	160	SER	0	0.014	-0.019	14.093	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	161	GLU	-1	-0.866	-0.948	15.199	0.220	0.220	0.000	0.000	0.000	0.000
21	A	162	PRO	0	0.060	0.021	12.544	0.052	0.052	0.000	0.000	0.000	0.000
22	A	163	GLY	0	-0.060	-0.009	9.591	0.025	0.025	0.000	0.000	0.000	0.000
23	A	164	LYS	1	0.858	0.924	9.740	-0.277	-0.277	0.000	0.000	0.000	0.000
24	A	165	ILE	0	0.001	0.007	5.828	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	166	LEU	0	-0.008	0.011	9.178	0.038	0.038	0.000	0.000	0.000	0.000
26	A	167	VAL	0	0.080	-0.002	10.462	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	168	LYS	1	0.781	0.945	13.001	0.241	0.241	0.000	0.000	0.000	0.000
28	A	169	ARG	1	0.967	0.984	16.695	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	170	ILE	0	0.026	0.013	19.481	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	171	SER	0	-0.014	-0.006	22.021	0.012	0.012	0.000	0.000	0.000	0.000
31	A	172	GLY	0	0.053	0.023	25.683	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	173	GLY	0	-0.024	-0.006	28.748	0.010	0.010	0.000	0.000	0.000	0.000
33	A	174	SER	0	-0.021	-0.036	31.106	0.007	0.007	0.000	0.000	0.000	0.000
34	A	175	GLY	0	0.021	0.018	34.536	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	176	ILE	0	-0.038	-0.014	29.003	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	177	THR	0	-0.040	-0.013	31.256	0.011	0.011	0.000	0.000	0.000	0.000
37	A	178	VAL	0	-0.019	0.002	25.716	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	179	THR	0	-0.004	-0.004	27.869	0.014	0.014	0.000	0.000	0.000	0.000
39	A	180	ASP	-1	-0.944	-0.991	24.241	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	181	TYR	0	-0.052	0.007	25.747	0.019	0.019	0.000	0.000	0.000	0.000
41	A	182	GLY	0	0.026	-0.005	23.737	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	183	ASP	-1	-0.989	-0.995	21.373	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	184	GLN	0	-0.053	-0.021	20.443	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	185	VAL	0	-0.002	0.007	21.073	0.015	0.015	0.000	0.000	0.000	0.000
45	A	186	GLU	-1	-0.891	-0.954	23.485	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	187	ILE	0	-0.055	-0.023	23.595	0.009	0.009	0.000	0.000	0.000	0.000
47	A	188	GLU	-1	-0.897	-0.940	27.651	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	189	ALA	0	-0.011	-0.026	31.427	0.000	0.000	0.000	0.000	0.000	0.000
49	A	190	SER	0	-0.042	-0.018	33.848	0.007	0.007	0.000	0.000	0.000	0.000
50	A	199	VAL	0	0.010	0.008	37.299	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	200	THR	0	-0.024	-0.038	37.800	0.001	0.001	0.000	0.000	0.000	0.000
52	A	201	ASP	-1	-0.763	-0.870	40.020	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	202	ALA	0	0.004	0.003	43.683	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	203	LEU	0	-0.009	0.011	46.695	0.003	0.003	0.000	0.000	0.000	0.000
55	A	204	SER	0	-0.032	-0.020	50.066	0.000	0.000	0.000	0.000	0.000	0.000
56	A	205	LEU	0	0.002	-0.018	52.698	0.002	0.002	0.000	0.000	0.000	0.000
57	A	206	MET	0	0.007	0.022	56.211	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	207	TYR	0	-0.042	-0.068	59.356	0.001	0.001	0.000	0.000	0.000	0.000
59	A	208	SER	0	0.116	0.038	62.363	0.000	0.000	0.000	0.000	0.000	0.000
60	A	209	THR	0	-0.001	0.008	65.798	0.000	0.000	0.000	0.000	0.000	0.000
61	A	210	SER	0	-0.057	-0.033	66.678	0.001	0.001	0.000	0.000	0.000	0.000
62	A	211	THR	0	-0.049	-0.031	61.717	0.000	0.000	0.000	0.000	0.000	0.000
63	A	212	GLY	0	0.065	0.020	63.234	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	213	GLY	0	0.010	0.045	64.647	0.000	0.000	0.000	0.000	0.000	0.000
65	A	214	PRO	0	-0.022	-0.001	66.874	0.001	0.001	0.000	0.000	0.000	0.000
66	A	215	ALA	0	0.052	0.005	70.374	0.000	0.000	0.000	0.000	0.000	0.000
67	A	216	SER	0	-0.014	-0.030	73.116	0.000	0.000	0.000	0.000	0.000	0.000
68	A	217	ILE	0	-0.029	0.003	68.745	0.000	0.000	0.000	0.000	0.000	0.000
69	A	218	ALA	0	0.018	-0.008	72.599	0.000	0.000	0.000	0.000	0.000	0.000
70	A	219	ALA	0	-0.008	-0.002	74.626	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	220	ASN	0	-0.121	-0.055	75.284	0.000	0.000	0.000	0.000	0.000	0.000
72	A	221	ALA	0	0.076	0.024	73.833	0.000	0.000	0.000	0.000	0.000	0.000
73	A	222	LEU	0	-0.043	-0.014	67.996	0.000	0.000	0.000	0.000	0.000	0.000
74	A	223	THR	0	-0.004	-0.007	69.235	0.000	0.000	0.000	0.000	0.000	0.000
75	A	224	ASP	-1	-0.875	-0.962	63.866	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	225	PHE	0	-0.008	-0.022	62.905	0.001	0.001	0.000	0.000	0.000	0.000
77	A	226	ASP	-1	-0.791	-0.844	62.684	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	227	LEU	0	-0.054	-0.015	58.399	0.000	0.000	0.000	0.000	0.000	0.000
79	A	228	SER	0	-0.044	-0.046	58.694	0.000	0.000	0.000	0.000	0.000	0.000
80	A	229	GLY	0	0.009	-0.012	59.140	0.000	0.000	0.000	0.000	0.000	0.000
81	A	230	ALA	0	-0.048	-0.004	58.542	0.000	0.000	0.000	0.000	0.000	0.000
82	A	231	LEU	0	0.007	0.012	56.562	0.001	0.001	0.000	0.000	0.000	0.000
83	A	232	THR	0	-0.017	-0.027	51.312	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	233	VAL	0	-0.032	-0.002	52.866	0.001	0.001	0.000	0.000	0.000	0.000
85	A	234	ASN	0	-0.010	-0.014	46.422	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	235	SER	0	0.017	-0.006	46.822	0.001	0.001	0.000	0.000	0.000	0.000
87	A	236	VAL	0	-0.007	0.015	41.658	0.000	0.000	0.000	0.000	0.000	0.000
88	A	237	GLY	0	0.068	0.058	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	238	THR	0	-0.045	-0.035	42.750	0.001	0.001	0.000	0.000	0.000	0.000
90	A	239	GLY	0	-0.001	0.000	44.067	0.002	0.002	0.000	0.000	0.000	0.000
91	A	240	LEU	0	-0.042	-0.013	45.379	0.001	0.001	0.000	0.000	0.000	0.000
92	A	241	THR	0	0.014	0.008	48.627	0.001	0.001	0.000	0.000	0.000	0.000
93	A	242	LYS	1	0.887	0.972	51.287	0.019	0.019	0.000	0.000	0.000	0.000
94	A	243	SER	0	-0.024	-0.060	54.998	0.001	0.001	0.000	0.000	0.000	0.000
95	A	244	ALA	0	0.038	-0.001	57.545	0.000	0.000	0.000	0.000	0.000	0.000
96	A	245	ALA	0	-0.044	-0.008	59.498	0.000	0.000	0.000	0.000	0.000	0.000
97	A	246	GLY	0	0.040	-0.002	58.386	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	247	ILE	0	-0.008	0.009	52.021	0.001	0.001	0.000	0.000	0.000	0.000
99	A	248	GLN	0	-0.028	0.010	52.587	0.000	0.000	0.000	0.000	0.000	0.000
100	A	249	LEU	0	0.008	0.001	48.474	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	250	ALA	0	0.007	0.006	45.535	0.002	0.002	0.000	0.000	0.000	0.000
102	A	251	ALA	0	0.065	0.008	45.098	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	252	GLY	0	-0.014	-0.007	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	253	LYS	1	0.863	0.921	40.529	0.043	0.043	0.000	0.000	0.000	0.000
105	A	254	SER	0	0.005	0.037	44.116	0.000	0.000	0.000	0.000	0.000	0.000
106	A	255	GLY	0	0.050	0.032	43.203	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	256	LEU	0	-0.044	-0.020	43.616	0.003	0.003	0.000	0.000	0.000	0.000
108	A	257	TYR	0	-0.033	-0.061	45.508	0.000	0.000	0.000	0.000	0.000	0.000
109	A	258	GLN	0	0.015	0.008	47.913	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	259	ILE	0	-0.029	-0.031	49.522	0.002	0.002	0.000	0.000	0.000	0.000
111	A	260	THR	0	0.020	0.011	52.944	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	261	MET	0	-0.038	0.008	55.560	0.001	0.001	0.000	0.000	0.000	0.000
113	A	262	THR	0	-0.048	-0.034	58.885	0.000	0.000	0.000	0.000	0.000	0.000
114	A	263	VAL	0	0.024	0.014	61.194	0.001	0.001	0.000	0.000	0.000	0.000
115	A	264	LYS	1	0.899	0.948	64.683	0.024	0.024	0.000	0.000	0.000	0.000
116	A	265	ASN	0	0.059	0.019	66.995	0.001	0.001	0.000	0.000	0.000	0.000
117	A	266	ASN	0	0.058	0.010	70.218	0.000	0.000	0.000	0.000	0.000	0.000
118	A	267	THR	0	-0.001	0.006	72.431	0.000	0.000	0.000	0.000	0.000	0.000
119	A	268	VAL	0	-0.004	0.023	74.355	0.001	0.001	0.000	0.000	0.000	0.000
120	A	269	THR	0	-0.029	-0.004	74.037	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	270	THR	0	0.017	0.015	75.658	0.000	0.000	0.000	0.000	0.000	0.000
122	A	271	GLY	0	0.076	0.054	76.208	0.000	0.000	0.000	0.000	0.000	0.000
123	A	272	ASN	0	-0.001	-0.015	72.006	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	273	TYR	0	-0.018	-0.025	68.550	0.001	0.001	0.000	0.000	0.000	0.000
125	A	274	LEU	0	-0.025	-0.010	68.929	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	275	LEU	0	-0.015	-0.009	63.012	0.001	0.001	0.000	0.000	0.000	0.000
127	A	276	ARG	1	0.900	0.946	63.392	0.023	0.023	0.000	0.000	0.000	0.000
128	A	277	VAL	0	0.030	0.036	56.900	0.001	0.001	0.000	0.000	0.000	0.000
129	A	278	LYS	1	0.860	0.929	59.673	0.023	0.023	0.000	0.000	0.000	0.000
130	A	279	TYR	0	0.013	-0.014	51.416	0.000	0.000	0.000	0.000	0.000	0.000
131	A	280	GLY	0	0.042	0.038	57.038	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	281	SER	0	-0.043	-0.036	57.919	0.001	0.001	0.000	0.000	0.000	0.000
133	A	282	SER	0	-0.016	0.012	57.173	0.000	0.000	0.000	0.000	0.000	0.000
134	A	283	ASP	-1	-0.959	-0.986	59.318	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	284	PHE	0	0.041	0.014	56.121	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	285	VAL	0	0.004	-0.012	61.168	0.001	0.001	0.000	0.000	0.000	0.000
137	A	286	VAL	0	0.020	-0.001	62.788	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	287	ALA	0	0.005	0.012	65.323	0.001	0.001	0.000	0.000	0.000	0.000
139	A	288	CYS	0	-0.042	-0.024	65.931	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	289	PRO	0	0.035	0.025	68.645	0.001	0.001	0.000	0.000	0.000	0.000
141	A	290	ALA	0	-0.031	0.008	71.088	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	291	SER	0	0.054	0.002	72.266	0.000	0.000	0.000	0.000	0.000	0.000
143	A	292	SER	0	-0.013	-0.039	73.222	0.000	0.000	0.000	0.000	0.000	0.000
144	A	293	LEU	0	-0.025	-0.004	70.972	0.000	0.000	0.000	0.000	0.000	0.000
145	A	294	THR	0	-0.007	0.016	67.940	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	295	ALA	0	0.006	0.018	69.748	0.000	0.000	0.000	0.000	0.000	0.000
147	A	296	GLY	0	-0.016	-0.030	67.298	0.000	0.000	0.000	0.000	0.000	0.000
148	A	297	GLY	0	0.033	0.024	65.644	0.000	0.000	0.000	0.000	0.000	0.000
149	A	298	THR	0	-0.031	-0.039	59.318	0.000	0.000	0.000	0.000	0.000	0.000
150	A	299	ILE	0	0.009	0.020	59.403	0.000	0.000	0.000	0.000	0.000	0.000
151	A	300	SER	0	-0.031	-0.021	54.369	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	301	LEU	0	-0.010	-0.021	54.368	0.000	0.000	0.000	0.000	0.000	0.000
153	A	302	LEU	0	0.033	0.050	47.204	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	303	ILE	0	-0.026	-0.014	50.791	0.000	0.000	0.000	0.000	0.000	0.000
155	A	304	TYR	0	0.027	0.012	44.808	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	305	CYS	0	-0.052	-0.010	48.446	0.003	0.003	0.000	0.000	0.000	0.000
157	A	306	ASN	0	0.020	-0.002	47.988	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	307	VAL	0	-0.055	-0.028	47.064	0.002	0.002	0.000	0.000	0.000	0.000
159	A	308	LEU	0	-0.062	-0.027	47.946	0.000	0.000	0.000	0.000	0.000	0.000
160	A	309	GLY	0	0.002	-0.006	49.167	0.001	0.001	0.000	0.000	0.000	0.000
161	A	310	VAL	0	-0.062	-0.019	49.755	0.003	0.003	0.000	0.000	0.000	0.000
162	A	311	VAL	0	0.080	0.018	52.069	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	312	SER	0	-0.031	-0.004	53.997	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	313	LEU	0	-0.029	-0.025	55.493	0.000	0.000	0.000	0.000	0.000	0.000
165	A	314	ASP	-1	-0.745	-0.843	51.199	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	315	VAL	0	-0.022	-0.023	52.969	0.000	0.000	0.000	0.000	0.000	0.000
167	A	316	LEU	0	-0.010	0.003	52.217	0.000	0.000	0.000	0.000	0.000	0.000
168	A	317	LYS	1	0.927	0.982	56.129	0.023	0.023	0.000	0.000	0.000	0.000
169	A	318	PHE	0	0.045	-0.007	55.626	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	319	SER	0	-0.017	0.002	61.514	0.001	0.001	0.000	0.000	0.000	0.000
171	A	320	LEU	0	0.057	0.026	64.111	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	321	CYS	0	-0.009	0.021	67.197	0.001	0.001	0.000	0.000	0.000	0.000
173	A	322	ASN	0	0.013	0.022	70.680	0.000	0.000	0.000	0.000	0.000	0.000
174	A	323	ASP	-1	-0.810	-0.929	73.383	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	324	GLY	0	0.030	0.016	75.766	0.001	0.001	0.000	0.000	0.000	0.000
176	A	325	ALA	0	-0.019	-0.015	77.309	0.001	0.001	0.000	0.000	0.000	0.000
177	A	326	ALA	0	-0.004	0.005	76.053	0.000	0.000	0.000	0.000	0.000	0.000
178	A	327	LEU	0	-0.036	-0.013	70.221	0.000	0.000	0.000	0.000	0.000	0.000
179	A	328	SER	0	0.027	0.014	72.956	0.000	0.000	0.000	0.000	0.000	0.000
180	A	329	ASN	0	-0.085	-0.048	72.334	0.001	0.001	0.000	0.000	0.000	0.000
181	A	330	TYR	0	-0.038	-0.014	66.561	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	331	ILE	0	-0.003	0.006	63.128	0.001	0.001	0.000	0.000	0.000	0.000
183	A	332	ILE	0	-0.027	-0.008	61.541	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	333	ASN	0	-0.004	0.001	57.610	0.001	0.001	0.000	0.000	0.000	0.000
185	A	334	ILE	0	0.005	0.014	55.882	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	335	THR	0	0.004	0.016	50.746	0.001	0.001	0.000	0.000	0.000	0.000
187	A	336	ALA	0	-0.009	0.007	50.921	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	337	ALA	0	0.038	0.005	45.945	0.000	0.000	0.000	0.000	0.000	0.000
189	A	338	LYS	1	0.877	0.975	40.358	0.059	0.059	0.000	0.000	0.000	0.000
190	A	339	ILE	0	-0.028	-0.028	42.112	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	340	ASN	-1	-0.852	-0.911	37.974	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:VAL )