FMO DATABASE

FMODB ID: YV8N2

Calculation Name: 3K6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHR9

Base Structure: X-ray

Registration Date: 2023-09-23

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2403798.212425
FMO2-HF: Nuclear repulsion	2323521.660352
FMO2-HF: Total energy	-80276.552074
FMO2-MP2: Total energy	-80514.390444

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:171:ALA)

Summations of interaction energy for fragment #1(A:171:ALA)

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.
-0.639	0.712	-0.011	-0.518	-0.822	0.002

Interaction energy analysis for fragmet #1(A:171:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.032

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	173	LEU	0	-0.031	-0.022	3.813	-0.508	0.843	-0.011	-0.518	-0.822	0.002
4	A	174	GLU	-1	-0.879	-0.948	5.483	-0.173	-0.173	0.000	0.000	0.000	0.000
5	A	175	PRO	0	-0.062	-0.009	8.259	0.155	0.155	0.000	0.000	0.000	0.000
6	A	176	PHE	0	0.032	0.009	11.474	0.011	0.011	0.000	0.000	0.000	0.000
7	A	177	SER	0	-0.047	-0.028	14.561	0.002	0.002	0.000	0.000	0.000	0.000
8	A	178	ARG	1	0.888	0.937	16.718	0.156	0.156	0.000	0.000	0.000	0.000
9	A	179	THR	0	0.010	-0.002	20.220	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	180	PRO	0	-0.021	-0.008	22.891	0.007	0.007	0.000	0.000	0.000	0.000
11	A	181	VAL	0	0.050	0.034	25.443	0.007	0.007	0.000	0.000	0.000	0.000
12	A	182	ILE	0	0.012	0.011	28.997	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	183	PRO	0	-0.021	-0.011	29.655	0.005	0.005	0.000	0.000	0.000	0.000
14	A	184	VAL	0	-0.012	0.006	32.630	0.004	0.004	0.000	0.000	0.000	0.000
15	A	185	ALA	0	0.003	0.002	36.415	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	186	SER	0	0.045	0.005	39.458	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	187	PRO	0	0.008	0.021	40.584	0.002	0.002	0.000	0.000	0.000	0.000
18	A	188	ASP	-1	-0.818	-0.908	43.513	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	189	PRO	0	-0.008	-0.011	47.008	0.001	0.001	0.000	0.000	0.000	0.000
20	A	190	ALA	0	-0.009	-0.012	48.923	0.001	0.001	0.000	0.000	0.000	0.000
21	A	191	LEU	0	-0.028	-0.017	47.129	0.002	0.002	0.000	0.000	0.000	0.000
22	A	192	VAL	0	-0.019	-0.002	50.659	0.001	0.001	0.000	0.000	0.000	0.000
23	A	193	ASN	0	-0.030	-0.012	52.676	0.002	0.002	0.000	0.000	0.000	0.000
24	A	194	ASN	0	-0.002	0.011	52.968	0.002	0.002	0.000	0.000	0.000	0.000
25	A	195	PRO	0	0.026	-0.006	55.516	0.000	0.000	0.000	0.000	0.000	0.000
26	A	196	VAL	0	-0.005	0.014	52.868	0.001	0.001	0.000	0.000	0.000	0.000
27	A	197	VAL	0	0.020	0.028	52.869	0.001	0.001	0.000	0.000	0.000	0.000
28	A	198	ALA	0	0.033	0.011	55.388	0.001	0.001	0.000	0.000	0.000	0.000
29	A	199	ALA	0	-0.058	-0.028	58.578	0.001	0.001	0.000	0.000	0.000	0.000
30	A	200	THR	0	-0.016	-0.025	53.332	0.001	0.001	0.000	0.000	0.000	0.000
31	A	201	GLU	-1	-0.933	-0.964	56.088	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	202	PRO	0	-0.028	-0.007	57.095	0.000	0.000	0.000	0.000	0.000	0.000
33	A	203	SER	0	-0.041	-0.040	56.704	0.001	0.001	0.000	0.000	0.000	0.000
34	A	204	VAL	0	-0.040	-0.010	51.919	0.000	0.000	0.000	0.000	0.000	0.000
35	A	205	VAL	0	-0.007	0.014	54.047	0.000	0.000	0.000	0.000	0.000	0.000
36	A	206	LYS	1	0.855	0.923	53.304	0.020	0.020	0.000	0.000	0.000	0.000
37	A	207	ILE	0	-0.062	-0.032	50.862	0.001	0.001	0.000	0.000	0.000	0.000
38	A	208	ARG	1	0.907	0.943	52.352	0.017	0.017	0.000	0.000	0.000	0.000
39	A	209	SER	0	0.019	-0.012	50.487	0.002	0.002	0.000	0.000	0.000	0.000
40	A	210	LEU	0	-0.034	-0.001	52.278	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	211	ALA	0	0.073	0.019	49.578	0.001	0.001	0.000	0.000	0.000	0.000
42	A	212	PRO	0	0.031	0.022	50.856	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	213	ARG	1	0.841	0.927	48.077	0.010	0.010	0.000	0.000	0.000	0.000
44	A	214	CYS	0	-0.048	-0.025	44.183	0.000	0.000	0.000	0.000	0.000	0.000
45	A	215	GLN	0	-0.037	-0.015	47.528	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	216	LYS	1	0.970	0.995	42.752	0.024	0.024	0.000	0.000	0.000	0.000
47	A	217	VAL	0	-0.025	-0.013	49.880	0.002	0.002	0.000	0.000	0.000	0.000
48	A	218	LEU	0	-0.033	-0.004	45.930	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	219	GLU	-1	-0.769	-0.883	48.672	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	220	GLY	0	-0.004	0.005	48.065	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	221	THR	0	-0.006	0.019	48.283	0.001	0.001	0.000	0.000	0.000	0.000
52	A	222	GLY	0	0.034	0.025	49.132	0.000	0.000	0.000	0.000	0.000	0.000
53	A	223	PHE	0	0.018	0.010	47.906	0.000	0.000	0.000	0.000	0.000	0.000
54	A	224	VAL	0	-0.005	0.014	52.978	0.001	0.001	0.000	0.000	0.000	0.000
55	A	225	ILE	0	-0.020	-0.008	51.240	0.000	0.000	0.000	0.000	0.000	0.000
56	A	226	SER	0	-0.008	-0.025	54.567	0.001	0.001	0.000	0.000	0.000	0.000
57	A	227	PRO	0	0.040	0.017	57.916	0.000	0.000	0.000	0.000	0.000	0.000
58	A	228	ASP	-1	-0.793	-0.877	60.701	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	229	ARG	1	0.803	0.899	55.697	0.007	0.007	0.000	0.000	0.000	0.000
60	A	230	VAL	0	0.040	0.024	52.908	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	231	MET	0	-0.024	0.014	47.732	0.000	0.000	0.000	0.000	0.000	0.000
62	A	232	THR	0	0.046	-0.005	48.068	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	233	ASN	0	-0.005	-0.012	42.150	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	234	ALA	0	0.001	0.012	42.999	0.001	0.001	0.000	0.000	0.000	0.000
65	A	235	HIS	1	0.801	0.850	40.770	0.029	0.029	0.000	0.000	0.000	0.000
66	A	236	VAL	0	-0.041	-0.004	43.435	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	237	VAL	0	0.004	0.001	46.554	0.001	0.001	0.000	0.000	0.000	0.000
68	A	238	ALA	0	0.031	0.042	44.320	0.001	0.001	0.000	0.000	0.000	0.000
69	A	239	GLY	0	-0.034	-0.033	46.270	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	240	SER	0	-0.076	-0.063	47.981	0.001	0.001	0.000	0.000	0.000	0.000
71	A	241	ASN	0	-0.047	-0.042	51.227	0.000	0.000	0.000	0.000	0.000	0.000
72	A	242	ASN	0	0.000	0.001	54.736	0.000	0.000	0.000	0.000	0.000	0.000
73	A	243	VAL	0	0.041	0.022	53.082	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	244	THR	0	-0.022	0.005	55.733	0.001	0.001	0.000	0.000	0.000	0.000
75	A	245	VAL	0	0.017	0.006	55.634	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	246	TYR	0	-0.017	-0.025	57.299	0.001	0.001	0.000	0.000	0.000	0.000
77	A	247	ALA	0	0.050	0.019	58.245	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	248	GLY	0	0.029	0.011	60.700	0.001	0.001	0.000	0.000	0.000	0.000
79	A	249	ASP	-1	-0.927	-0.954	61.647	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	250	LYS	1	0.862	0.941	63.119	0.011	0.011	0.000	0.000	0.000	0.000
81	A	251	PRO	0	-0.035	-0.011	61.770	0.000	0.000	0.000	0.000	0.000	0.000
82	A	252	PHE	0	-0.005	-0.009	61.151	0.001	0.001	0.000	0.000	0.000	0.000
83	A	253	GLU	-1	-0.918	-0.957	60.565	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	254	ALA	0	0.014	0.004	56.937	0.000	0.000	0.000	0.000	0.000	0.000
85	A	255	THR	0	-0.045	-0.012	57.249	0.000	0.000	0.000	0.000	0.000	0.000
86	A	256	VAL	0	0.050	0.021	50.762	0.000	0.000	0.000	0.000	0.000	0.000
87	A	257	VAL	0	-0.006	0.001	53.902	0.001	0.001	0.000	0.000	0.000	0.000
88	A	258	SER	0	-0.018	-0.020	48.871	0.002	0.002	0.000	0.000	0.000	0.000
89	A	259	TYR	0	0.012	-0.008	44.173	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	260	ASP	-1	-0.768	-0.857	41.590	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	261	PRO	0	-0.004	-0.010	40.513	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	262	SER	0	0.009	0.001	37.428	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	263	VAL	0	0.024	0.001	37.455	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	264	ASP	-1	-0.761	-0.854	39.312	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	265	VAL	0	0.000	0.000	41.214	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	266	ALA	0	-0.016	-0.009	44.727	0.002	0.002	0.000	0.000	0.000	0.000
97	A	267	ILE	0	-0.015	-0.008	48.192	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	268	LEU	0	-0.015	-0.013	51.512	0.001	0.001	0.000	0.000	0.000	0.000
99	A	269	ALA	0	-0.013	-0.004	54.661	0.000	0.000	0.000	0.000	0.000	0.000
100	A	270	VAL	0	-0.011	-0.027	57.665	0.000	0.000	0.000	0.000	0.000	0.000
101	A	271	PRO	0	-0.008	-0.007	60.430	0.000	0.000	0.000	0.000	0.000	0.000
102	A	272	HIS	0	-0.050	-0.028	64.105	0.000	0.000	0.000	0.000	0.000	0.000
103	A	273	LEU	0	-0.002	0.004	58.813	0.000	0.000	0.000	0.000	0.000	0.000
104	A	274	PRO	0	-0.041	-0.031	63.420	0.000	0.000	0.000	0.000	0.000	0.000
105	A	275	PRO	0	-0.013	0.012	60.279	0.000	0.000	0.000	0.000	0.000	0.000
106	A	276	PRO	0	0.038	0.024	60.846	0.001	0.001	0.000	0.000	0.000	0.000
107	A	277	PRO	0	-0.033	-0.003	57.169	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	278	LEU	0	0.014	0.015	53.007	0.000	0.000	0.000	0.000	0.000	0.000
109	A	279	VAL	0	-0.032	-0.016	53.384	0.001	0.001	0.000	0.000	0.000	0.000
110	A	280	PHE	0	0.012	-0.004	47.406	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	281	ALA	0	0.015	0.007	47.364	0.001	0.001	0.000	0.000	0.000	0.000
112	A	282	ALA	0	-0.031	-0.017	47.781	0.000	0.000	0.000	0.000	0.000	0.000
113	A	283	GLU	-1	-0.935	-0.965	45.458	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	284	PRO	0	-0.034	-0.008	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	285	ALA	0	0.000	0.002	41.627	0.000	0.000	0.000	0.000	0.000	0.000
116	A	286	LYS	1	0.952	0.961	39.801	0.024	0.024	0.000	0.000	0.000	0.000
117	A	287	THR	0	0.001	-0.025	35.468	0.001	0.001	0.000	0.000	0.000	0.000
118	A	288	GLY	0	-0.040	-0.028	38.237	0.001	0.001	0.000	0.000	0.000	0.000
119	A	289	ALA	0	-0.030	0.004	40.318	0.001	0.001	0.000	0.000	0.000	0.000
120	A	290	ASP	-1	-0.786	-0.882	43.047	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	291	VAL	0	-0.035	-0.022	42.654	0.002	0.002	0.000	0.000	0.000	0.000
122	A	292	VAL	0	0.001	-0.001	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	293	VAL	0	0.009	0.015	42.997	0.001	0.001	0.000	0.000	0.000	0.000
124	A	294	LEU	0	-0.014	0.005	46.332	0.000	0.000	0.000	0.000	0.000	0.000
125	A	295	GLY	0	0.068	0.008	48.889	0.001	0.001	0.000	0.000	0.000	0.000
126	A	296	TYR	0	-0.055	-0.039	49.792	0.000	0.000	0.000	0.000	0.000	0.000
127	A	297	PRO	0	0.074	0.049	47.530	0.001	0.001	0.000	0.000	0.000	0.000
128	A	298	GLY	0	-0.014	-0.018	47.973	0.001	0.001	0.000	0.000	0.000	0.000
129	A	299	GLY	0	-0.054	-0.022	49.605	0.001	0.001	0.000	0.000	0.000	0.000
130	A	300	GLY	0	-0.036	-0.004	52.251	0.002	0.002	0.000	0.000	0.000	0.000
131	A	301	ASN	0	0.006	-0.016	54.310	0.001	0.001	0.000	0.000	0.000	0.000
132	A	302	PHE	0	0.054	0.025	53.273	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	303	THR	0	-0.024	-0.012	49.748	0.000	0.000	0.000	0.000	0.000	0.000
134	A	304	ALA	0	-0.008	0.002	50.338	0.000	0.000	0.000	0.000	0.000	0.000
135	A	305	THR	0	0.033	0.001	44.274	0.000	0.000	0.000	0.000	0.000	0.000
136	A	306	PRO	0	-0.031	-0.007	45.906	0.000	0.000	0.000	0.000	0.000	0.000
137	A	307	ALA	0	0.013	0.000	42.098	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	308	ARG	1	0.743	0.861	40.060	0.045	0.045	0.000	0.000	0.000	0.000
139	A	309	ILE	0	-0.015	0.011	38.120	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	310	ARG	1	0.868	0.936	32.878	0.071	0.071	0.000	0.000	0.000	0.000
141	A	311	GLU	-1	-0.883	-0.961	30.087	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	312	ALA	0	-0.024	0.005	34.534	0.001	0.001	0.000	0.000	0.000	0.000
143	A	313	ILE	0	0.002	0.004	29.444	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	314	ARG	1	0.842	0.921	29.923	0.019	0.019	0.000	0.000	0.000	0.000
145	A	315	LEU	0	-0.025	-0.004	28.669	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	316	SER	0	0.031	0.002	26.541	0.007	0.007	0.000	0.000	0.000	0.000
147	A	317	GLY	0	-0.003	0.004	27.863	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	318	PRO	0	0.011	0.024	28.836	0.006	0.006	0.000	0.000	0.000	0.000
149	A	319	ASH	0	-0.018	-0.044	31.465	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	320	ILE	0	-0.013	-0.015	35.011	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	321	TYR	0	-0.057	-0.028	37.463	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	322	GLY	0	-0.030	0.003	33.142	0.000	0.000	0.000	0.000	0.000	0.000
153	A	323	ASP	-1	-0.865	-0.901	33.355	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	324	PRO	0	-0.046	-0.037	30.970	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	325	GLU	-1	-0.928	-0.951	29.825	0.011	0.011	0.000	0.000	0.000	0.000
156	A	326	PRO	0	-0.069	-0.019	27.098	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	327	VAL	0	0.007	-0.004	30.334	0.004	0.004	0.000	0.000	0.000	0.000
158	A	328	THR	0	-0.023	-0.032	29.252	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	329	ARG	1	0.858	0.938	31.826	0.030	0.030	0.000	0.000	0.000	0.000
160	A	330	ASP	-1	-0.856	-0.925	33.408	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	331	VAL	0	-0.040	-0.041	33.260	0.001	0.001	0.000	0.000	0.000	0.000
162	A	332	TYR	0	0.015	0.013	35.338	0.000	0.000	0.000	0.000	0.000	0.000
163	A	333	THR	0	0.000	0.008	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	334	ILE	0	0.000	-0.009	34.853	0.002	0.002	0.000	0.000	0.000	0.000
165	A	335	ARG	1	0.715	0.829	36.366	0.060	0.060	0.000	0.000	0.000	0.000
166	A	336	ALA	0	0.029	-0.016	37.777	0.004	0.004	0.000	0.000	0.000	0.000
167	A	337	ASP	-1	-0.901	-0.938	38.869	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	338	VAL	0	-0.044	-0.018	39.603	0.003	0.003	0.000	0.000	0.000	0.000
169	A	339	GLU	-1	-0.906	-0.951	40.889	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	340	GLN	0	-0.041	-0.037	40.454	0.003	0.003	0.000	0.000	0.000	0.000
171	A	341	GLY	0	0.028	0.023	43.981	0.001	0.001	0.000	0.000	0.000	0.000
172	A	342	ASP	-1	-0.771	-0.884	43.993	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	343	SER	0	-0.097	-0.047	42.054	0.001	0.001	0.000	0.000	0.000	0.000
174	A	344	GLY	0	0.017	0.005	44.242	0.002	0.002	0.000	0.000	0.000	0.000
175	A	345	GLY	0	0.043	0.014	46.246	0.002	0.002	0.000	0.000	0.000	0.000
176	A	346	PRO	0	-0.048	-0.004	46.041	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	347	LEU	0	0.005	0.003	41.784	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	348	ILE	0	-0.003	-0.010	45.779	0.002	0.002	0.000	0.000	0.000	0.000
179	A	349	ASP	-1	-0.747	-0.880	47.692	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	350	LEU	0	-0.011	-0.021	48.821	0.001	0.001	0.000	0.000	0.000	0.000
181	A	351	ASN	0	-0.109	-0.057	51.148	0.001	0.001	0.000	0.000	0.000	0.000
182	A	352	GLY	0	0.006	-0.001	52.567	0.001	0.001	0.000	0.000	0.000	0.000
183	A	353	GLN	0	-0.057	-0.020	51.093	0.001	0.001	0.000	0.000	0.000	0.000
184	A	354	VAL	0	-0.016	-0.010	47.423	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	355	LEU	0	0.009	-0.005	43.912	0.001	0.001	0.000	0.000	0.000	0.000
186	A	356	GLY	0	0.023	-0.012	43.026	0.000	0.000	0.000	0.000	0.000	0.000
187	A	357	VAL	0	-0.033	-0.002	42.921	0.000	0.000	0.000	0.000	0.000	0.000
188	A	358	VAL	0	0.044	0.023	41.227	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	359	PHE	0	-0.043	-0.025	34.980	0.002	0.002	0.000	0.000	0.000	0.000
190	A	360	GLY	0	-0.006	-0.011	36.898	0.000	0.000	0.000	0.000	0.000	0.000
191	A	361	ALA	0	0.034	0.027	36.022	0.001	0.001	0.000	0.000	0.000	0.000
192	A	362	ALA	0	-0.047	-0.016	30.770	0.000	0.000	0.000	0.000	0.000	0.000
193	A	363	ILE	0	-0.047	-0.021	29.457	0.001	0.001	0.000	0.000	0.000	0.000
194	A	364	ASP	-1	-0.849	-0.923	25.913	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	365	ASP	-1	-0.921	-0.927	28.996	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	366	ALA	0	0.027	-0.003	30.540	0.006	0.006	0.000	0.000	0.000	0.000
197	A	367	GLU	-1	-0.737	-0.823	34.023	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	368	THR	0	-0.021	-0.049	32.033	0.002	0.002	0.000	0.000	0.000	0.000
199	A	369	GLY	0	0.004	0.016	34.906	0.001	0.001	0.000	0.000	0.000	0.000
200	A	370	PHE	0	-0.018	-0.023	30.320	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	371	VAL	0	0.013	-0.001	36.438	0.003	0.003	0.000	0.000	0.000	0.000
202	A	372	LEU	0	-0.009	0.011	37.835	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	373	THR	0	0.022	0.013	38.122	0.002	0.002	0.000	0.000	0.000	0.000
204	A	374	ALA	0	0.052	0.013	40.836	0.002	0.002	0.000	0.000	0.000	0.000
205	A	375	GLY	0	-0.005	-0.005	42.043	0.002	0.002	0.000	0.000	0.000	0.000
206	A	376	GLU	-1	-0.805	-0.900	37.421	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	377	VAL	0	-0.012	-0.011	40.668	0.002	0.002	0.000	0.000	0.000	0.000
208	A	378	ALA	0	0.017	0.018	43.845	0.001	0.001	0.000	0.000	0.000	0.000
209	A	379	GLY	0	0.006	0.002	44.546	0.001	0.001	0.000	0.000	0.000	0.000
210	A	380	GLN	0	-0.054	-0.051	43.252	0.002	0.002	0.000	0.000	0.000	0.000
211	A	381	LEU	0	0.000	-0.002	47.243	0.001	0.001	0.000	0.000	0.000	0.000
212	A	382	ALA	0	-0.005	0.011	49.416	0.001	0.001	0.000	0.000	0.000	0.000
213	A	383	LYS	1	0.870	0.944	49.799	0.004	0.004	0.000	0.000	0.000	0.000
214	A	384	ILE	0	0.029	0.014	52.300	0.000	0.000	0.000	0.000	0.000	0.000
215	A	385	GLY	0	-0.005	0.001	54.456	0.000	0.000	0.000	0.000	0.000	0.000
216	A	386	ALA	0	-0.041	-0.009	54.867	0.001	0.001	0.000	0.000	0.000	0.000
217	A	387	THR	0	0.018	-0.007	56.836	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	388	GLN	0	-0.041	-0.015	57.736	0.000	0.000	0.000	0.000	0.000	0.000
219	A	389	PRO	0	0.036	0.020	56.099	0.000	0.000	0.000	0.000	0.000	0.000
220	A	390	VAL	0	-0.032	-0.004	50.627	0.001	0.001	0.000	0.000	0.000	0.000
221	A	391	GLY	0	-0.016	-0.016	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	392	THR	0	-0.005	-0.009	48.663	0.000	0.000	0.000	0.000	0.000	0.000
223	A	393	GLY	0	0.034	0.027	45.552	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	394	ALA	0	0.013	0.011	42.478	0.000	0.000	0.000	0.000	0.000	0.000
225	A	396	VAL	0	0.030	0.022	38.790	0.000	0.000	0.000	0.000	0.000	0.000
226	A	397	SER	0	-0.016	-0.001	37.013	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:171:ALA)