FMO DATABASE

FMODB ID: ZY8NN

Calculation Name: 1YQ8-A-Xray372

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: 2023-06-20

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1571621.633538
FMO2-HF: Nuclear repulsion	1503469.212615
FMO2-HF: Total energy	-68152.420923
FMO2-MP2: Total energy	-68350.622841

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.
-2.939	-0.347	-0.01	-1.416	-1.165	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 : 0.003

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	-0.012	-0.006	3.795	-1.178	1.414	-0.010	-1.416	-1.165	0.004
4	A	145	GLU	-1	-0.885	-0.922	5.693	-1.231	-1.231	0.000	0.000	0.000	0.000
5	A	146	ASP	-1	-0.882	-0.931	8.396	-0.312	-0.312	0.000	0.000	0.000	0.000
6	A	147	SER	0	0.015	-0.003	11.825	0.018	0.018	0.000	0.000	0.000	0.000
7	A	148	GLY	0	-0.063	0.000	15.029	0.051	0.051	0.000	0.000	0.000	0.000
8	A	149	ALA	0	-0.037	-0.018	18.078	0.037	0.037	0.000	0.000	0.000	0.000
9	A	150	SER	0	-0.045	-0.028	17.602	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	151	PHE	0	0.059	0.006	19.282	0.029	0.029	0.000	0.000	0.000	0.000
11	A	152	GLY	0	0.008	0.013	18.116	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	153	GLH	0	-0.020	-0.055	10.943	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	154	SER	0	0.011	0.033	13.302	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	155	LEU	0	0.011	-0.038	7.810	0.046	0.046	0.000	0.000	0.000	0.000
15	A	156	LEU	0	0.028	0.024	10.551	0.028	0.028	0.000	0.000	0.000	0.000
16	A	157	ASP	-1	-0.824	-0.893	12.914	-0.149	-0.149	0.000	0.000	0.000	0.000
17	A	158	THR	0	-0.025	-0.005	8.478	0.045	0.045	0.000	0.000	0.000	0.000
18	A	159	THR	0	-0.051	-0.033	11.476	0.109	0.109	0.000	0.000	0.000	0.000
19	A	160	SER	0	-0.053	-0.043	14.411	0.005	0.005	0.000	0.000	0.000	0.000
20	A	161	GLU	-1	-0.818	-0.903	15.248	0.065	0.065	0.000	0.000	0.000	0.000
21	A	162	PRO	0	0.024	0.004	12.666	0.013	0.013	0.000	0.000	0.000	0.000
22	A	163	GLY	0	-0.017	-0.002	10.004	0.019	0.019	0.000	0.000	0.000	0.000
23	A	164	LYS	1	0.793	0.899	10.088	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	165	ILE	0	0.023	-0.003	5.998	0.007	0.007	0.000	0.000	0.000	0.000
25	A	166	LEU	0	-0.012	-0.012	9.496	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	167	VAL	0	-0.033	0.008	10.850	0.016	0.016	0.000	0.000	0.000	0.000
27	A	168	LYS	1	0.842	0.930	13.648	0.307	0.307	0.000	0.000	0.000	0.000
28	A	169	ARG	1	0.979	0.986	16.786	0.163	0.163	0.000	0.000	0.000	0.000
29	A	170	ILE	0	0.035	0.026	19.559	0.003	0.003	0.000	0.000	0.000	0.000
30	A	171	SER	0	-0.022	-0.017	22.074	0.014	0.014	0.000	0.000	0.000	0.000
31	A	172	GLY	0	0.038	0.028	25.792	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	173	GLY	0	-0.009	-0.015	29.226	0.002	0.002	0.000	0.000	0.000	0.000
33	A	174	SER	0	-0.052	-0.043	31.543	0.007	0.007	0.000	0.000	0.000	0.000
34	A	175	GLY	0	0.020	0.018	34.802	0.000	0.000	0.000	0.000	0.000	0.000
35	A	176	ILE	0	-0.039	-0.011	28.848	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	177	THR	0	0.003	0.003	31.440	0.009	0.009	0.000	0.000	0.000	0.000
37	A	178	VAL	0	-0.005	-0.012	25.828	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	179	THR	0	-0.014	-0.004	27.813	0.014	0.014	0.000	0.000	0.000	0.000
39	A	180	ASP	-1	-0.935	-0.970	23.901	-0.234	-0.234	0.000	0.000	0.000	0.000
40	A	181	TYR	0	-0.081	-0.046	25.952	0.024	0.024	0.000	0.000	0.000	0.000
41	A	182	GLY	0	-0.015	-0.022	23.190	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	183	ASP	-1	-0.990	-0.980	21.519	-0.304	-0.304	0.000	0.000	0.000	0.000
43	A	184	GLN	0	-0.028	-0.028	20.641	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	185	VAL	0	-0.018	-0.002	20.716	0.027	0.027	0.000	0.000	0.000	0.000
45	A	186	GLU	-1	-0.827	-0.885	23.496	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	187	ILE	0	-0.045	-0.035	23.405	0.007	0.007	0.000	0.000	0.000	0.000
47	A	188	GLU	-1	-0.913	-0.947	27.828	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	189	ALA	0	-0.020	-0.019	31.584	0.000	0.000	0.000	0.000	0.000	0.000
49	A	190	SER	0	-0.024	-0.009	33.925	0.008	0.008	0.000	0.000	0.000	0.000
50	A	199	VAL	0	0.003	0.000	37.473	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	200	THR	0	-0.003	-0.019	37.480	0.000	0.000	0.000	0.000	0.000	0.000
52	A	201	ASP	-1	-0.764	-0.851	39.887	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	202	ALA	0	0.005	-0.005	43.592	0.000	0.000	0.000	0.000	0.000	0.000
54	A	203	LEU	0	-0.019	0.001	46.605	0.001	0.001	0.000	0.000	0.000	0.000
55	A	204	SER	0	-0.026	-0.016	50.034	0.001	0.001	0.000	0.000	0.000	0.000
56	A	205	LEU	0	0.017	0.004	52.708	0.001	0.001	0.000	0.000	0.000	0.000
57	A	206	MET	0	0.019	0.013	56.191	0.000	0.000	0.000	0.000	0.000	0.000
58	A	207	TYR	0	-0.039	-0.016	59.596	0.001	0.001	0.000	0.000	0.000	0.000
59	A	208	SER	0	0.079	0.015	62.605	0.001	0.001	0.000	0.000	0.000	0.000
60	A	209	THR	0	-0.023	-0.003	66.154	0.000	0.000	0.000	0.000	0.000	0.000
61	A	210	SER	0	-0.030	-0.011	66.532	0.001	0.001	0.000	0.000	0.000	0.000
62	A	211	THR	0	-0.053	-0.032	61.975	0.000	0.000	0.000	0.000	0.000	0.000
63	A	212	GLY	0	0.055	0.013	63.281	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	213	GLY	0	0.031	0.036	64.684	0.000	0.000	0.000	0.000	0.000	0.000
65	A	214	PRO	0	-0.020	-0.001	66.858	0.001	0.001	0.000	0.000	0.000	0.000
66	A	215	ALA	0	0.036	0.005	70.502	0.000	0.000	0.000	0.000	0.000	0.000
67	A	216	SER	0	-0.016	-0.027	73.261	0.000	0.000	0.000	0.000	0.000	0.000
68	A	217	ILE	0	-0.032	0.010	68.764	0.000	0.000	0.000	0.000	0.000	0.000
69	A	218	ALA	0	0.020	-0.002	72.830	0.000	0.000	0.000	0.000	0.000	0.000
70	A	219	ALA	0	0.020	0.007	74.547	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	220	ASN	0	-0.084	-0.055	75.099	0.000	0.000	0.000	0.000	0.000	0.000
72	A	221	ALA	0	0.051	0.035	73.944	0.001	0.001	0.000	0.000	0.000	0.000
73	A	222	LEU	0	0.007	0.017	67.921	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	223	THR	0	0.017	0.024	68.809	0.001	0.001	0.000	0.000	0.000	0.000
75	A	224	ASP	-1	-0.826	-0.897	63.787	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	225	PHE	0	-0.009	-0.011	62.944	0.001	0.001	0.000	0.000	0.000	0.000
77	A	226	ASP	-1	-0.792	-0.849	62.563	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	227	LEU	0	-0.009	-0.008	58.181	0.000	0.000	0.000	0.000	0.000	0.000
79	A	228	SER	0	-0.054	-0.049	58.771	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	229	GLY	0	0.030	0.011	59.252	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	230	ALA	0	-0.031	0.000	58.575	0.000	0.000	0.000	0.000	0.000	0.000
82	A	231	LEU	0	0.010	0.014	56.857	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	232	THR	0	0.017	-0.016	51.442	0.000	0.000	0.000	0.000	0.000	0.000
84	A	233	VAL	0	-0.025	0.001	53.237	0.000	0.000	0.000	0.000	0.000	0.000
85	A	234	ASN	0	-0.021	-0.021	46.663	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	235	SER	0	0.011	0.000	47.392	0.004	0.004	0.000	0.000	0.000	0.000
87	A	236	VAL	0	0.018	0.019	41.650	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	237	GLY	0	0.047	0.039	41.664	0.001	0.001	0.000	0.000	0.000	0.000
89	A	238	THR	0	-0.023	-0.026	42.589	0.002	0.002	0.000	0.000	0.000	0.000
90	A	239	GLY	0	-0.045	-0.023	44.409	0.004	0.004	0.000	0.000	0.000	0.000
91	A	240	LEU	0	0.005	0.015	45.742	0.002	0.002	0.000	0.000	0.000	0.000
92	A	241	THR	0	-0.002	-0.001	48.876	0.000	0.000	0.000	0.000	0.000	0.000
93	A	242	LYS	1	0.822	0.916	51.589	0.046	0.046	0.000	0.000	0.000	0.000
94	A	243	SER	0	-0.010	-0.037	55.316	0.001	0.001	0.000	0.000	0.000	0.000
95	A	244	ALA	0	0.054	0.013	57.911	0.000	0.000	0.000	0.000	0.000	0.000
96	A	245	ALA	0	-0.051	-0.015	60.051	0.001	0.001	0.000	0.000	0.000	0.000
97	A	246	GLY	0	0.018	0.007	58.484	0.000	0.000	0.000	0.000	0.000	0.000
98	A	247	ILE	0	-0.019	-0.007	52.172	0.000	0.000	0.000	0.000	0.000	0.000
99	A	248	GLN	0	-0.015	0.014	52.330	0.001	0.001	0.000	0.000	0.000	0.000
100	A	249	LEU	0	0.031	0.004	48.538	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	250	ALA	0	-0.024	-0.005	45.855	0.002	0.002	0.000	0.000	0.000	0.000
102	A	251	ALA	0	0.061	0.006	45.781	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	252	GLY	0	0.014	0.008	42.626	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	253	LYS	1	0.823	0.908	40.753	0.075	0.075	0.000	0.000	0.000	0.000
105	A	254	SER	0	0.054	0.038	43.803	0.001	0.001	0.000	0.000	0.000	0.000
106	A	255	GLY	0	-0.006	-0.008	42.996	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	256	LEU	0	0.000	0.004	43.374	0.004	0.004	0.000	0.000	0.000	0.000
108	A	257	TYR	0	-0.017	-0.045	45.116	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	258	GLN	0	0.030	0.029	47.587	0.001	0.001	0.000	0.000	0.000	0.000
110	A	259	ILE	0	0.015	-0.012	49.199	0.000	0.000	0.000	0.000	0.000	0.000
111	A	260	THR	0	-0.060	-0.032	52.631	0.000	0.000	0.000	0.000	0.000	0.000
112	A	261	MET	0	-0.031	0.017	55.521	0.000	0.000	0.000	0.000	0.000	0.000
113	A	262	THR	0	-0.021	-0.008	58.676	0.001	0.001	0.000	0.000	0.000	0.000
114	A	263	VAL	0	0.035	0.015	61.421	0.001	0.001	0.000	0.000	0.000	0.000
115	A	264	LYS	1	0.858	0.931	64.785	0.039	0.039	0.000	0.000	0.000	0.000
116	A	265	ASN	0	0.084	0.030	67.108	0.000	0.000	0.000	0.000	0.000	0.000
117	A	266	ASN	0	0.047	0.007	69.603	0.000	0.000	0.000	0.000	0.000	0.000
118	A	267	THR	0	-0.006	0.017	72.489	0.000	0.000	0.000	0.000	0.000	0.000
119	A	268	VAL	0	0.006	0.018	74.237	0.001	0.001	0.000	0.000	0.000	0.000
120	A	269	THR	0	-0.008	0.006	74.008	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	270	THR	0	0.035	0.020	75.940	0.000	0.000	0.000	0.000	0.000	0.000
122	A	271	GLY	0	0.033	0.029	76.301	0.000	0.000	0.000	0.000	0.000	0.000
123	A	272	ASN	0	-0.060	-0.056	71.940	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	273	TYR	0	0.010	-0.017	68.685	0.000	0.000	0.000	0.000	0.000	0.000
125	A	274	LEU	0	-0.025	-0.009	68.803	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	275	LEU	0	-0.009	-0.015	63.083	0.000	0.000	0.000	0.000	0.000	0.000
127	A	276	ARG	1	0.857	0.912	63.446	0.035	0.035	0.000	0.000	0.000	0.000
128	A	277	VAL	0	0.003	0.000	56.893	0.000	0.000	0.000	0.000	0.000	0.000
129	A	278	LYS	1	0.843	0.905	59.296	0.037	0.037	0.000	0.000	0.000	0.000
130	A	279	TYR	0	0.008	-0.011	51.445	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	280	GLY	0	0.054	0.039	56.752	0.000	0.000	0.000	0.000	0.000	0.000
132	A	281	SER	0	-0.053	-0.032	57.656	0.001	0.001	0.000	0.000	0.000	0.000
133	A	282	SER	0	-0.049	-0.011	57.342	0.000	0.000	0.000	0.000	0.000	0.000
134	A	283	ASP	-1	-0.906	-0.974	59.467	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	284	PHE	0	0.020	0.020	56.212	0.000	0.000	0.000	0.000	0.000	0.000
136	A	285	VAL	0	0.014	-0.007	61.037	0.000	0.000	0.000	0.000	0.000	0.000
137	A	286	VAL	0	-0.013	-0.004	62.899	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	287	ALA	0	0.015	0.011	65.277	0.001	0.001	0.000	0.000	0.000	0.000
139	A	288	CYS	0	-0.037	-0.007	65.906	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	289	PRO	0	0.036	0.023	68.578	0.001	0.001	0.000	0.000	0.000	0.000
141	A	290	ALA	0	0.003	0.019	71.168	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	291	SER	0	0.010	-0.010	72.276	0.001	0.001	0.000	0.000	0.000	0.000
143	A	292	SER	0	0.012	-0.030	73.469	0.000	0.000	0.000	0.000	0.000	0.000
144	A	293	LEU	0	-0.022	0.006	70.510	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	294	THR	0	-0.029	-0.002	68.038	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	295	ALA	0	0.026	0.032	69.846	0.000	0.000	0.000	0.000	0.000	0.000
147	A	296	GLY	0	0.000	-0.017	67.419	0.000	0.000	0.000	0.000	0.000	0.000
148	A	297	GLY	0	0.038	0.021	65.697	0.001	0.001	0.000	0.000	0.000	0.000
149	A	298	THR	0	-0.059	-0.056	59.339	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	299	ILE	0	0.007	0.025	59.339	0.001	0.001	0.000	0.000	0.000	0.000
151	A	300	SER	0	-0.035	-0.033	54.532	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	301	LEU	0	0.005	0.001	54.337	0.001	0.001	0.000	0.000	0.000	0.000
153	A	302	LEU	0	0.015	0.019	47.046	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	303	ILE	0	-0.003	0.004	50.503	0.001	0.001	0.000	0.000	0.000	0.000
155	A	304	TYR	0	-0.010	-0.015	45.046	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	305	CYS	0	-0.034	0.005	48.440	0.003	0.003	0.000	0.000	0.000	0.000
157	A	306	ASN	0	0.017	0.003	47.948	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	307	VAL	0	-0.025	-0.013	46.790	0.003	0.003	0.000	0.000	0.000	0.000
159	A	308	LEU	0	-0.046	-0.031	48.028	0.000	0.000	0.000	0.000	0.000	0.000
160	A	309	GLY	0	-0.015	-0.003	49.203	0.001	0.001	0.000	0.000	0.000	0.000
161	A	310	VAL	0	-0.047	-0.020	49.823	0.002	0.002	0.000	0.000	0.000	0.000
162	A	311	VAL	0	0.067	0.029	52.162	0.000	0.000	0.000	0.000	0.000	0.000
163	A	312	SER	0	-0.021	-0.007	54.362	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	313	LEU	0	-0.036	-0.025	55.752	0.001	0.001	0.000	0.000	0.000	0.000
165	A	314	ASP	-1	-0.729	-0.834	51.358	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	315	VAL	0	-0.032	-0.027	53.206	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	316	LEU	0	0.008	0.013	51.734	0.001	0.001	0.000	0.000	0.000	0.000
168	A	317	LYS	1	0.941	0.988	55.794	0.037	0.037	0.000	0.000	0.000	0.000
169	A	318	PHE	0	0.049	0.003	55.359	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	319	SER	0	-0.026	-0.029	61.338	0.002	0.002	0.000	0.000	0.000	0.000
171	A	320	LEU	0	0.006	-0.005	63.938	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	321	CYS	0	-0.008	-0.010	67.164	0.001	0.001	0.000	0.000	0.000	0.000
173	A	322	ASN	0	-0.001	0.001	70.506	0.000	0.000	0.000	0.000	0.000	0.000
174	A	323	ASP	-1	-0.789	-0.880	73.309	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	324	GLY	0	0.036	0.024	75.846	0.001	0.001	0.000	0.000	0.000	0.000
176	A	325	ALA	0	-0.048	-0.021	77.009	0.001	0.001	0.000	0.000	0.000	0.000
177	A	326	ALA	0	0.006	0.007	75.988	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	327	LEU	0	-0.047	-0.020	70.365	0.000	0.000	0.000	0.000	0.000	0.000
179	A	328	SER	0	0.035	0.015	72.991	0.000	0.000	0.000	0.000	0.000	0.000
180	A	329	ASN	0	-0.080	-0.048	72.764	0.000	0.000	0.000	0.000	0.000	0.000
181	A	330	TYR	0	-0.039	-0.030	66.746	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	331	ILE	0	-0.002	0.002	63.101	0.000	0.000	0.000	0.000	0.000	0.000
183	A	332	ILE	0	-0.004	0.003	61.986	0.000	0.000	0.000	0.000	0.000	0.000
184	A	333	ASN	0	-0.048	-0.021	57.928	0.000	0.000	0.000	0.000	0.000	0.000
185	A	334	ILE	0	0.040	0.021	56.042	0.000	0.000	0.000	0.000	0.000	0.000
186	A	335	THR	0	-0.032	-0.015	51.056	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	336	ALA	0	0.020	0.019	50.722	0.001	0.001	0.000	0.000	0.000	0.000
188	A	337	ALA	0	0.037	0.009	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	338	LYS	1	0.850	0.935	39.868	0.089	0.089	0.000	0.000	0.000	0.000
190	A	339	ILE	0	-0.002	-0.003	42.318	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	340	ASN	0	-0.003	0.025	37.943	-0.002	-0.002	0.000	0.000	0.000	0.000

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