FMO DATABASE

FMODB ID: YYLZ2

Calculation Name: 3NFH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NFH

Chain ID: A

ChEMBL ID:

UniProt ID: Q01080

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2461617.857269
FMO2-HF: Nuclear repulsion	2380709.870195
FMO2-HF: Total energy	-80907.987074
FMO2-MP2: Total energy	-81148.093946

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:185:ASP)

Summations of interaction energy for fragment #1(A:185:ASP)

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.
-73.351	-71.348	-0.019	-1.012	-0.974	0.003

Interaction energy analysis for fragmet #1(A:185:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.818 / q_NPA : -0.900

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	187	PRO	0	-0.023	-0.013	3.895	-4.180	-2.577	-0.019	-0.877	-0.708	0.003
4	A	188	THR	0	0.029	-0.001	6.789	-2.111	-2.111	0.000	0.000	0.000	0.000
5	A	189	PRO	0	-0.006	-0.007	6.600	3.570	3.570	0.000	0.000	0.000	0.000
6	A	190	LEU	0	-0.007	-0.005	5.651	3.144	3.144	0.000	0.000	0.000	0.000
7	A	191	ALA	0	0.012	0.013	7.601	-3.649	-3.649	0.000	0.000	0.000	0.000
8	A	192	ASN	0	-0.051	-0.024	10.003	2.030	2.030	0.000	0.000	0.000	0.000
9	A	193	ILE	0	0.008	-0.011	10.514	-0.290	-0.290	0.000	0.000	0.000	0.000
10	A	194	ASP	-1	-0.916	-0.943	13.161	18.372	18.372	0.000	0.000	0.000	0.000
11	A	195	ALA	0	-0.075	-0.030	16.112	-1.228	-1.228	0.000	0.000	0.000	0.000
12	A	196	THR	0	0.009	-0.002	17.823	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	197	ASP	-1	-0.866	-0.935	20.664	12.857	12.857	0.000	0.000	0.000	0.000
14	A	198	VAL	0	-0.015	-0.019	19.752	0.909	0.909	0.000	0.000	0.000	0.000
15	A	199	GLU	-1	-0.916	-0.954	18.947	14.391	14.391	0.000	0.000	0.000	0.000
16	A	200	GLN	0	-0.073	-0.050	18.357	1.291	1.291	0.000	0.000	0.000	0.000
17	A	201	ILE	0	0.031	0.025	13.808	0.953	0.953	0.000	0.000	0.000	0.000
18	A	202	TYR	0	-0.049	-0.044	9.985	2.695	2.695	0.000	0.000	0.000	0.000
19	A	203	PRO	0	0.084	0.049	13.496	-1.245	-1.245	0.000	0.000	0.000	0.000
20	A	204	ILE	0	0.033	0.004	14.719	0.897	0.897	0.000	0.000	0.000	0.000
21	A	205	GLU	-1	-0.849	-0.918	14.496	17.424	17.424	0.000	0.000	0.000	0.000
22	A	206	SER	0	-0.028	-0.019	10.451	0.274	0.274	0.000	0.000	0.000	0.000
23	A	207	ILE	0	-0.071	-0.028	10.965	1.887	1.887	0.000	0.000	0.000	0.000
24	A	208	ILE	0	-0.022	-0.028	13.630	-0.225	-0.225	0.000	0.000	0.000	0.000
25	A	209	PRO	0	0.031	0.034	13.432	-0.470	-0.470	0.000	0.000	0.000	0.000
26	A	210	LYS	1	1.007	0.987	16.053	-14.982	-14.982	0.000	0.000	0.000	0.000
27	A	211	LYS	1	0.907	0.946	18.184	-14.964	-14.964	0.000	0.000	0.000	0.000
28	A	212	GLU	-1	-0.736	-0.846	15.998	16.738	16.738	0.000	0.000	0.000	0.000
29	A	213	LEU	0	0.050	0.031	20.121	-0.643	-0.643	0.000	0.000	0.000	0.000
30	A	214	GLN	0	-0.013	0.009	22.346	-0.642	-0.642	0.000	0.000	0.000	0.000
31	A	215	PHE	0	-0.044	-0.040	22.655	-0.609	-0.609	0.000	0.000	0.000	0.000
32	A	216	ILE	0	-0.020	0.016	20.113	-0.250	-0.250	0.000	0.000	0.000	0.000
33	A	217	ARG	1	0.904	0.957	24.732	-10.588	-10.588	0.000	0.000	0.000	0.000
34	A	218	VAL	0	0.075	0.031	26.998	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	219	SER	0	0.011	-0.005	29.851	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	220	SER	0	0.012	0.003	33.257	-0.188	-0.188	0.000	0.000	0.000	0.000
37	A	221	ILE	0	0.029	0.037	29.320	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	222	LEU	0	-0.032	-0.012	32.489	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	223	LYS	1	0.898	0.932	34.645	-8.046	-8.046	0.000	0.000	0.000	0.000
40	A	224	GLU	-1	-0.850	-0.897	37.117	7.419	7.419	0.000	0.000	0.000	0.000
41	A	225	ALA	0	0.017	0.011	38.752	0.151	0.151	0.000	0.000	0.000	0.000
42	A	226	ASP	-1	-0.820	-0.899	40.902	7.533	7.533	0.000	0.000	0.000	0.000
43	A	227	LYS	1	0.823	0.877	35.017	-8.579	-8.579	0.000	0.000	0.000	0.000
44	A	228	GLU	-1	-0.902	-0.953	36.267	7.773	7.773	0.000	0.000	0.000	0.000
45	A	229	LYS	1	0.924	0.958	36.288	-7.196	-7.196	0.000	0.000	0.000	0.000
46	A	230	LYS	1	0.746	0.864	34.012	-8.333	-8.333	0.000	0.000	0.000	0.000
47	A	231	LEU	0	-0.009	-0.013	31.190	0.384	0.384	0.000	0.000	0.000	0.000
48	A	232	GLU	-1	-0.869	-0.923	31.599	8.342	8.342	0.000	0.000	0.000	0.000
49	A	233	LEU	0	-0.019	-0.003	31.844	0.103	0.103	0.000	0.000	0.000	0.000
50	A	234	PHE	0	-0.037	-0.020	26.176	0.438	0.438	0.000	0.000	0.000	0.000
51	A	235	PRO	0	-0.012	0.009	23.548	-0.240	-0.240	0.000	0.000	0.000	0.000
52	A	236	TYR	0	-0.045	-0.039	23.814	0.026	0.026	0.000	0.000	0.000	0.000
53	A	237	GLN	0	0.005	-0.024	25.933	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	238	ASN	0	-0.044	0.001	26.826	-0.609	-0.609	0.000	0.000	0.000	0.000
55	A	239	ASN	0	-0.030	-0.028	28.869	0.072	0.072	0.000	0.000	0.000	0.000
56	A	240	SER	0	0.020	0.011	25.184	0.047	0.047	0.000	0.000	0.000	0.000
57	A	241	LYS	1	0.880	0.928	27.870	-10.570	-10.570	0.000	0.000	0.000	0.000
58	A	242	TYR	0	-0.018	-0.031	24.537	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	243	VAL	0	0.004	0.003	25.678	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	244	ALA	0	0.040	0.018	28.034	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	245	LYS	1	0.799	0.899	28.966	-11.035	-11.035	0.000	0.000	0.000	0.000
62	A	246	LYS	1	0.834	0.897	26.614	-11.504	-11.504	0.000	0.000	0.000	0.000
63	A	247	LEU	0	0.028	0.003	30.076	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	248	ASP	-1	-0.809	-0.873	31.809	8.652	8.652	0.000	0.000	0.000	0.000
65	A	249	SER	0	-0.076	-0.031	30.988	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	250	LEU	0	-0.086	-0.043	27.706	0.156	0.156	0.000	0.000	0.000	0.000
67	A	251	THR	0	0.041	0.021	32.081	-0.128	-0.128	0.000	0.000	0.000	0.000
68	A	252	GLN	0	0.011	0.010	34.306	-0.331	-0.331	0.000	0.000	0.000	0.000
69	A	253	PRO	0	0.033	-0.004	33.363	0.325	0.325	0.000	0.000	0.000	0.000
70	A	254	SER	0	-0.006	-0.003	32.222	0.263	0.263	0.000	0.000	0.000	0.000
71	A	255	GLN	0	0.042	0.019	29.524	0.141	0.141	0.000	0.000	0.000	0.000
72	A	256	MET	0	0.017	0.024	28.551	0.333	0.333	0.000	0.000	0.000	0.000
73	A	257	THR	0	0.048	0.016	22.842	0.060	0.060	0.000	0.000	0.000	0.000
74	A	258	LYS	1	0.895	0.948	23.969	-11.878	-11.878	0.000	0.000	0.000	0.000
75	A	259	LEU	0	0.048	0.027	25.309	0.231	0.231	0.000	0.000	0.000	0.000
76	A	260	GLN	0	-0.057	-0.040	23.583	0.248	0.248	0.000	0.000	0.000	0.000
77	A	261	LEU	0	0.016	0.005	18.995	0.346	0.346	0.000	0.000	0.000	0.000
78	A	262	LEU	0	0.020	0.017	21.393	0.440	0.440	0.000	0.000	0.000	0.000
79	A	263	TYR	0	0.018	0.006	23.223	0.188	0.188	0.000	0.000	0.000	0.000
80	A	264	TYR	0	0.001	-0.033	14.919	0.304	0.304	0.000	0.000	0.000	0.000
81	A	265	LEU	0	-0.001	0.011	19.122	0.434	0.434	0.000	0.000	0.000	0.000
82	A	266	SER	0	0.009	0.008	20.180	0.036	0.036	0.000	0.000	0.000	0.000
83	A	267	LEU	0	0.019	0.013	18.919	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	268	LEU	0	-0.002	-0.002	14.020	0.148	0.148	0.000	0.000	0.000	0.000
85	A	269	LEU	0	-0.003	-0.003	17.529	0.306	0.306	0.000	0.000	0.000	0.000
86	A	270	GLY	0	0.054	0.019	20.010	-0.211	-0.211	0.000	0.000	0.000	0.000
87	A	271	VAL	0	-0.016	-0.015	15.334	-0.231	-0.231	0.000	0.000	0.000	0.000
88	A	272	TYR	0	-0.026	-0.032	15.666	-0.170	-0.170	0.000	0.000	0.000	0.000
89	A	273	GLU	-1	-0.845	-0.889	17.749	11.802	11.802	0.000	0.000	0.000	0.000
90	A	274	ASN	0	-0.039	-0.017	20.712	-0.852	-0.852	0.000	0.000	0.000	0.000
91	A	275	ARG	1	0.818	0.905	15.849	-15.588	-15.588	0.000	0.000	0.000	0.000
92	A	276	ARG	1	0.954	0.970	17.707	-11.889	-11.889	0.000	0.000	0.000	0.000
93	A	277	VAL	0	-0.046	-0.007	20.446	-0.412	-0.412	0.000	0.000	0.000	0.000
94	A	278	ASN	0	0.030	0.023	19.129	0.456	0.456	0.000	0.000	0.000	0.000
95	A	279	ASN	0	0.022	0.004	19.930	0.016	0.016	0.000	0.000	0.000	0.000
96	A	280	LYS	1	0.864	0.909	20.437	-12.415	-12.415	0.000	0.000	0.000	0.000
97	A	281	THR	0	0.036	0.018	21.557	0.044	0.044	0.000	0.000	0.000	0.000
98	A	282	LYS	1	0.819	0.886	24.297	-9.774	-9.774	0.000	0.000	0.000	0.000
99	A	283	LEU	0	-0.015	-0.006	18.679	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	284	LEU	0	0.029	0.006	22.881	0.001	0.001	0.000	0.000	0.000	0.000
101	A	285	GLU	-1	-0.809	-0.881	25.152	9.340	9.340	0.000	0.000	0.000	0.000
102	A	286	ARG	1	0.813	0.911	24.269	-10.834	-10.834	0.000	0.000	0.000	0.000
103	A	287	LEU	0	-0.029	-0.016	21.236	0.259	0.259	0.000	0.000	0.000	0.000
104	A	288	ASN	0	-0.043	-0.023	25.853	-0.459	-0.459	0.000	0.000	0.000	0.000
105	A	289	SER	0	-0.015	-0.006	28.075	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	290	PRO	0	0.011	0.013	23.386	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	291	PRO	0	-0.015	-0.028	24.478	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	292	GLU	-1	-0.805	-0.886	22.734	11.730	11.730	0.000	0.000	0.000	0.000
109	A	293	ILE	0	0.012	0.007	19.823	0.479	0.479	0.000	0.000	0.000	0.000
110	A	294	LEU	0	-0.011	-0.004	18.732	0.793	0.793	0.000	0.000	0.000	0.000
111	A	295	VAL	0	0.007	0.012	17.532	0.778	0.778	0.000	0.000	0.000	0.000
112	A	296	ASP	-1	-0.799	-0.884	16.864	14.040	14.040	0.000	0.000	0.000	0.000
113	A	297	GLY	0	-0.005	0.014	14.865	0.877	0.877	0.000	0.000	0.000	0.000
114	A	298	ILE	0	-0.008	-0.006	12.953	1.408	1.408	0.000	0.000	0.000	0.000
115	A	299	LEU	0	-0.005	-0.015	12.171	1.190	1.190	0.000	0.000	0.000	0.000
116	A	300	SER	0	-0.066	-0.037	12.074	1.061	1.061	0.000	0.000	0.000	0.000
117	A	301	ARG	1	0.815	0.897	8.358	-19.186	-19.186	0.000	0.000	0.000	0.000
118	A	302	PHE	0	-0.025	0.003	7.524	3.240	3.240	0.000	0.000	0.000	0.000
119	A	303	THR	0	-0.078	-0.049	9.504	-1.420	-1.420	0.000	0.000	0.000	0.000
120	A	304	VAL	0	0.030	0.019	8.636	0.938	0.938	0.000	0.000	0.000	0.000
121	A	305	ILE	0	0.017	-0.007	11.147	-1.290	-1.290	0.000	0.000	0.000	0.000
122	A	306	LYS	1	0.901	0.957	14.512	-13.923	-13.923	0.000	0.000	0.000	0.000
123	A	307	PRO	0	0.038	0.029	15.921	-0.765	-0.765	0.000	0.000	0.000	0.000
124	A	316	ARG	1	0.898	0.939	18.776	-13.601	-13.601	0.000	0.000	0.000	0.000
125	A	317	SER	0	-0.030	-0.027	19.557	0.288	0.288	0.000	0.000	0.000	0.000
126	A	318	TYR	0	0.047	0.014	14.544	0.221	0.221	0.000	0.000	0.000	0.000
127	A	319	PHE	0	-0.055	-0.038	13.158	-1.008	-1.008	0.000	0.000	0.000	0.000
128	A	320	ILE	0	0.052	0.039	11.963	0.839	0.839	0.000	0.000	0.000	0.000
129	A	321	ASP	-1	-0.794	-0.869	8.729	24.277	24.277	0.000	0.000	0.000	0.000
130	A	322	PRO	0	0.037	-0.012	11.288	0.356	0.356	0.000	0.000	0.000	0.000
131	A	323	GLN	0	-0.002	0.017	3.838	-2.641	-2.300	0.001	-0.130	-0.213	0.000
132	A	324	ASN	0	-0.017	-0.047	6.782	2.259	2.259	0.000	0.000	0.000	0.000
133	A	325	GLU	-1	-0.819	-0.884	8.789	15.728	15.728	0.000	0.000	0.000	0.000
134	A	326	ASP	-1	-0.756	-0.890	10.883	20.113	20.113	0.000	0.000	0.000	0.000
135	A	327	LYS	1	0.898	0.965	4.470	-36.628	-36.569	-0.001	-0.005	-0.053	0.000
136	A	328	ILE	0	-0.030	0.000	9.196	-0.528	-0.528	0.000	0.000	0.000	0.000
137	A	329	LEU	0	-0.033	-0.012	12.435	-0.787	-0.787	0.000	0.000	0.000	0.000
138	A	330	CYS	0	-0.034	-0.009	10.622	-0.527	-0.527	0.000	0.000	0.000	0.000
139	A	331	TYR	0	0.002	-0.002	8.390	0.195	0.195	0.000	0.000	0.000	0.000
140	A	332	ILE	0	-0.003	0.004	13.311	-1.092	-1.092	0.000	0.000	0.000	0.000
141	A	333	LEU	0	-0.011	-0.012	15.935	-0.881	-0.881	0.000	0.000	0.000	0.000
142	A	334	ALA	0	0.017	0.012	13.688	-0.663	-0.663	0.000	0.000	0.000	0.000
143	A	335	ILE	0	-0.026	-0.007	15.833	-0.808	-0.808	0.000	0.000	0.000	0.000
144	A	336	ILE	0	-0.002	-0.005	18.564	-0.714	-0.714	0.000	0.000	0.000	0.000
145	A	337	MET	0	-0.070	-0.006	18.115	-0.871	-0.871	0.000	0.000	0.000	0.000
146	A	338	HIS	0	0.041	0.028	17.260	-1.458	-1.458	0.000	0.000	0.000	0.000
147	A	339	LEU	0	-0.076	-0.029	21.145	-0.862	-0.862	0.000	0.000	0.000	0.000
148	A	340	ASP	-1	-0.844	-0.891	23.874	11.328	11.328	0.000	0.000	0.000	0.000
149	A	341	ASN	0	-0.029	-0.020	24.529	0.009	0.009	0.000	0.000	0.000	0.000
150	A	342	PHE	0	0.064	0.020	18.485	-0.177	-0.177	0.000	0.000	0.000	0.000
151	A	343	ILE	0	-0.021	-0.013	22.939	0.157	0.157	0.000	0.000	0.000	0.000
152	A	344	VAL	0	0.025	0.016	22.273	-0.385	-0.385	0.000	0.000	0.000	0.000
153	A	345	GLU	-1	-0.846	-0.900	25.272	10.475	10.475	0.000	0.000	0.000	0.000
154	A	346	ILE	0	-0.037	-0.026	23.093	0.238	0.238	0.000	0.000	0.000	0.000
155	A	347	THR	0	-0.027	-0.019	26.247	0.220	0.220	0.000	0.000	0.000	0.000
156	A	348	PRO	0	0.030	0.025	29.158	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	349	LEU	0	0.057	0.033	22.128	0.005	0.005	0.000	0.000	0.000	0.000
158	A	350	ALA	0	-0.022	-0.016	24.678	0.235	0.235	0.000	0.000	0.000	0.000
159	A	351	HIS	0	0.046	0.027	25.736	0.165	0.165	0.000	0.000	0.000	0.000
160	A	352	GLU	-1	-0.821	-0.916	26.967	10.862	10.862	0.000	0.000	0.000	0.000
161	A	353	LEU	0	0.005	-0.001	20.742	0.033	0.033	0.000	0.000	0.000	0.000
162	A	354	ASN	0	-0.033	0.004	23.176	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	355	LEU	0	0.011	0.012	19.725	0.332	0.332	0.000	0.000	0.000	0.000
164	A	356	LYS	1	0.985	0.980	23.183	-12.771	-12.771	0.000	0.000	0.000	0.000
165	A	357	PRO	0	0.086	0.028	23.024	0.646	0.646	0.000	0.000	0.000	0.000
166	A	358	SER	0	-0.024	-0.008	23.141	0.415	0.415	0.000	0.000	0.000	0.000
167	A	359	LYS	1	0.831	0.913	15.413	-17.450	-17.450	0.000	0.000	0.000	0.000
168	A	360	VAL	0	0.041	0.030	18.533	0.948	0.948	0.000	0.000	0.000	0.000
169	A	361	VAL	0	0.000	-0.010	19.603	0.568	0.568	0.000	0.000	0.000	0.000
170	A	362	SER	0	-0.037	-0.012	17.207	0.850	0.850	0.000	0.000	0.000	0.000
171	A	363	LEU	0	0.040	0.008	13.036	1.006	1.006	0.000	0.000	0.000	0.000
172	A	364	PHE	0	0.044	0.010	14.788	0.994	0.994	0.000	0.000	0.000	0.000
173	A	365	ARG	1	0.867	0.926	16.123	-15.147	-15.147	0.000	0.000	0.000	0.000
174	A	366	VAL	0	-0.031	-0.004	10.326	0.719	0.719	0.000	0.000	0.000	0.000
175	A	367	LEU	0	-0.025	-0.005	11.073	2.371	2.371	0.000	0.000	0.000	0.000
176	A	368	GLY	0	0.041	0.039	12.887	0.230	0.230	0.000	0.000	0.000	0.000
177	A	369	ALA	0	-0.001	-0.007	14.382	-1.260	-1.260	0.000	0.000	0.000	0.000
178	A	370	ILE	0	-0.027	-0.014	18.030	-0.180	-0.180	0.000	0.000	0.000	0.000
179	A	371	VAL	0	-0.032	-0.003	20.047	-0.608	-0.608	0.000	0.000	0.000	0.000
180	A	372	LYS	1	0.854	0.925	22.778	-11.341	-11.341	0.000	0.000	0.000	0.000
181	A	373	GLY	0	0.022	0.021	26.421	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	374	ALA	0	0.033	0.028	30.022	0.188	0.188	0.000	0.000	0.000	0.000
183	A	375	THR	0	-0.015	-0.012	31.755	-0.191	-0.191	0.000	0.000	0.000	0.000
184	A	376	VAL	0	0.064	0.007	34.094	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	377	ALA	0	0.064	0.040	35.695	-0.140	-0.140	0.000	0.000	0.000	0.000
186	A	378	GLN	0	0.047	0.016	28.563	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	379	ALA	0	-0.018	-0.015	34.120	0.019	0.019	0.000	0.000	0.000	0.000
188	A	380	GLU	-1	-0.852	-0.903	36.752	7.749	7.749	0.000	0.000	0.000	0.000
189	A	381	ALA	0	-0.026	-0.009	34.733	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	382	PHE	0	-0.019	-0.021	29.606	0.124	0.124	0.000	0.000	0.000	0.000
191	A	383	GLY	0	0.022	0.034	35.580	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	384	ILE	0	-0.043	-0.012	34.551	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	385	PRO	0	0.031	-0.006	38.816	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	386	LYS	1	0.899	0.928	39.392	-7.472	-7.472	0.000	0.000	0.000	0.000
195	A	387	SER	0	-0.016	-0.002	39.581	0.197	0.197	0.000	0.000	0.000	0.000
196	A	388	THR	0	0.033	0.017	38.302	0.021	0.021	0.000	0.000	0.000	0.000
197	A	389	ALA	0	0.044	0.050	35.490	0.279	0.279	0.000	0.000	0.000	0.000
198	A	390	ALA	0	0.034	0.020	33.035	0.327	0.327	0.000	0.000	0.000	0.000
199	A	391	SER	0	-0.073	-0.054	32.165	0.393	0.393	0.000	0.000	0.000	0.000
200	A	392	TYR	0	-0.003	-0.032	31.684	0.309	0.309	0.000	0.000	0.000	0.000
201	A	393	LYS	1	0.848	0.915	26.740	-10.850	-10.850	0.000	0.000	0.000	0.000
202	A	394	ILE	0	0.024	0.014	26.388	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	395	ALA	0	-0.008	-0.004	21.168	0.281	0.281	0.000	0.000	0.000	0.000
204	A	396	THR	0	-0.037	-0.029	22.154	-0.563	-0.563	0.000	0.000	0.000	0.000
205	A	397	MET	0	0.029	0.033	15.144	0.385	0.385	0.000	0.000	0.000	0.000
206	A	398	LYS	1	0.902	0.938	19.148	-14.187	-14.187	0.000	0.000	0.000	0.000
207	A	399	VAL	0	0.047	0.047	18.747	0.563	0.563	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:185:ASP)