FMO DATABASE

FMODB ID: 53MJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2453104.891957
FMO2-HF: Nuclear repulsion	2372197.309791
FMO2-HF: Total energy	-80907.582166
FMO2-MP2: Total energy	-81147.743435

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.
-77.826	-75.611	-0.01	-1.163	-1.04	0.005

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 : -0.858 / q_NPA : -0.939

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	-0.043	-0.027	3.869	-5.321	-3.572	-0.010	-1.001	-0.738	0.005
4	A	188	THR	0	0.046	0.014	6.516	-3.405	-3.405	0.000	0.000	0.000	0.000
5	A	189	PRO	0	-0.022	-0.013	6.700	4.123	4.123	0.000	0.000	0.000	0.000
6	A	190	LEU	0	-0.012	-0.006	5.424	2.017	2.017	0.000	0.000	0.000	0.000
7	A	191	ALA	0	0.042	0.022	7.773	-3.426	-3.426	0.000	0.000	0.000	0.000
8	A	192	ASN	0	-0.029	-0.009	10.557	1.428	1.428	0.000	0.000	0.000	0.000
9	A	193	ILE	0	-0.016	-0.032	10.880	-0.425	-0.425	0.000	0.000	0.000	0.000
10	A	194	ASP	-1	-0.897	-0.932	13.559	17.927	17.927	0.000	0.000	0.000	0.000
11	A	195	ALA	0	-0.099	-0.034	16.471	-1.190	-1.190	0.000	0.000	0.000	0.000
12	A	196	THR	0	0.007	-0.005	18.327	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	197	ASP	-1	-0.857	-0.927	21.247	12.588	12.588	0.000	0.000	0.000	0.000
14	A	198	VAL	0	-0.016	-0.025	20.043	0.813	0.813	0.000	0.000	0.000	0.000
15	A	199	GLU	-1	-0.945	-0.967	19.267	14.094	14.094	0.000	0.000	0.000	0.000
16	A	200	GLN	0	-0.070	-0.054	18.469	1.100	1.100	0.000	0.000	0.000	0.000
17	A	201	ILE	0	0.017	0.023	14.034	0.987	0.987	0.000	0.000	0.000	0.000
18	A	202	TYR	0	-0.022	-0.036	10.248	2.307	2.307	0.000	0.000	0.000	0.000
19	A	203	PRO	0	0.063	0.046	13.329	-1.333	-1.333	0.000	0.000	0.000	0.000
20	A	204	ILE	0	0.037	0.002	14.876	0.831	0.831	0.000	0.000	0.000	0.000
21	A	205	GLU	-1	-0.848	-0.921	14.486	17.606	17.606	0.000	0.000	0.000	0.000
22	A	206	SER	0	-0.033	-0.022	10.720	0.291	0.291	0.000	0.000	0.000	0.000
23	A	207	ILE	0	-0.074	-0.035	11.031	1.835	1.835	0.000	0.000	0.000	0.000
24	A	208	ILE	0	-0.026	-0.021	13.136	0.009	0.009	0.000	0.000	0.000	0.000
25	A	209	PRO	0	0.021	0.026	12.646	-0.432	-0.432	0.000	0.000	0.000	0.000
26	A	210	LYS	1	1.020	0.990	15.271	-14.784	-14.784	0.000	0.000	0.000	0.000
27	A	211	LYS	1	0.893	0.934	17.581	-14.889	-14.889	0.000	0.000	0.000	0.000
28	A	212	GLU	-1	-0.748	-0.857	15.130	17.063	17.063	0.000	0.000	0.000	0.000
29	A	213	LEU	0	0.041	0.027	19.191	-0.601	-0.601	0.000	0.000	0.000	0.000
30	A	214	GLN	0	-0.027	0.005	21.485	-0.689	-0.689	0.000	0.000	0.000	0.000
31	A	215	PHE	0	-0.057	-0.041	21.902	-0.588	-0.588	0.000	0.000	0.000	0.000
32	A	216	ILE	0	-0.025	0.015	19.511	-0.202	-0.202	0.000	0.000	0.000	0.000
33	A	217	ARG	1	0.943	0.971	24.084	-10.608	-10.608	0.000	0.000	0.000	0.000
34	A	218	VAL	0	0.066	0.021	26.410	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	219	SER	0	0.014	0.004	29.268	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	220	SER	0	0.013	0.004	32.822	-0.175	-0.175	0.000	0.000	0.000	0.000
37	A	221	ILE	0	0.048	0.041	28.619	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	222	LEU	0	-0.029	-0.021	32.270	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	223	LYS	1	0.896	0.935	34.191	-8.076	-8.076	0.000	0.000	0.000	0.000
40	A	224	GLU	-1	-0.853	-0.906	36.149	7.460	7.460	0.000	0.000	0.000	0.000
41	A	225	ALA	0	0.013	0.012	37.876	0.147	0.147	0.000	0.000	0.000	0.000
42	A	226	ASP	-1	-0.841	-0.910	40.339	7.465	7.465	0.000	0.000	0.000	0.000
43	A	227	LYS	1	0.827	0.872	34.396	-8.593	-8.593	0.000	0.000	0.000	0.000
44	A	228	GLU	-1	-0.923	-0.957	35.713	7.890	7.890	0.000	0.000	0.000	0.000
45	A	229	LYS	1	0.960	0.975	35.852	-7.099	-7.099	0.000	0.000	0.000	0.000
46	A	230	LYS	1	0.769	0.877	33.312	-8.327	-8.327	0.000	0.000	0.000	0.000
47	A	231	LEU	0	-0.028	-0.024	30.773	0.362	0.362	0.000	0.000	0.000	0.000
48	A	232	GLU	-1	-0.854	-0.906	30.839	8.439	8.439	0.000	0.000	0.000	0.000
49	A	233	LEU	0	-0.053	-0.023	31.090	0.124	0.124	0.000	0.000	0.000	0.000
50	A	234	PHE	0	-0.050	-0.025	25.585	0.437	0.437	0.000	0.000	0.000	0.000
51	A	235	PRO	0	0.000	0.013	22.860	-0.202	-0.202	0.000	0.000	0.000	0.000
52	A	236	TYR	0	-0.054	-0.031	23.104	0.014	0.014	0.000	0.000	0.000	0.000
53	A	237	GLN	0	0.013	-0.017	25.241	-0.171	-0.171	0.000	0.000	0.000	0.000
54	A	238	ASN	0	-0.038	-0.005	26.224	-0.597	-0.597	0.000	0.000	0.000	0.000
55	A	239	ASN	0	-0.025	-0.024	28.246	0.055	0.055	0.000	0.000	0.000	0.000
56	A	240	SER	0	0.003	0.009	24.895	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	241	LYS	1	0.888	0.923	27.572	-10.656	-10.656	0.000	0.000	0.000	0.000
58	A	242	TYR	0	-0.037	-0.035	23.894	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	243	VAL	0	0.017	0.006	25.162	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	244	ALA	0	0.063	0.031	27.429	-0.187	-0.187	0.000	0.000	0.000	0.000
61	A	245	LYS	1	0.812	0.909	28.690	-10.925	-10.925	0.000	0.000	0.000	0.000
62	A	246	LYS	1	0.843	0.900	26.297	-11.437	-11.437	0.000	0.000	0.000	0.000
63	A	247	LEU	0	0.015	-0.008	29.392	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	248	ASP	-1	-0.837	-0.887	31.239	8.619	8.619	0.000	0.000	0.000	0.000
65	A	249	SER	0	-0.052	-0.014	31.219	-0.140	-0.140	0.000	0.000	0.000	0.000
66	A	250	LEU	0	-0.102	-0.042	27.177	0.094	0.094	0.000	0.000	0.000	0.000
67	A	251	THR	0	0.049	0.025	31.753	-0.139	-0.139	0.000	0.000	0.000	0.000
68	A	252	GLN	0	0.003	0.001	34.223	-0.316	-0.316	0.000	0.000	0.000	0.000
69	A	253	PRO	0	0.031	0.000	33.187	0.320	0.320	0.000	0.000	0.000	0.000
70	A	254	SER	0	0.008	0.008	32.136	0.254	0.254	0.000	0.000	0.000	0.000
71	A	255	GLN	0	0.012	0.000	29.552	0.181	0.181	0.000	0.000	0.000	0.000
72	A	256	MET	0	0.033	0.026	28.536	0.251	0.251	0.000	0.000	0.000	0.000
73	A	257	THR	0	0.054	0.023	23.057	0.094	0.094	0.000	0.000	0.000	0.000
74	A	258	LYS	1	0.922	0.958	23.900	-11.889	-11.889	0.000	0.000	0.000	0.000
75	A	259	LEU	0	0.057	0.026	24.569	0.316	0.316	0.000	0.000	0.000	0.000
76	A	260	GLN	0	-0.041	-0.029	22.850	0.236	0.236	0.000	0.000	0.000	0.000
77	A	261	LEU	0	0.019	0.010	18.861	0.372	0.372	0.000	0.000	0.000	0.000
78	A	262	LEU	0	0.006	0.013	20.685	0.452	0.452	0.000	0.000	0.000	0.000
79	A	263	TYR	0	0.029	0.008	22.369	0.242	0.242	0.000	0.000	0.000	0.000
80	A	264	TYR	0	0.021	-0.014	14.266	0.337	0.337	0.000	0.000	0.000	0.000
81	A	265	LEU	0	-0.009	0.003	18.445	0.407	0.407	0.000	0.000	0.000	0.000
82	A	266	SER	0	0.002	0.001	19.502	0.084	0.084	0.000	0.000	0.000	0.000
83	A	267	LEU	0	0.020	0.012	18.276	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	268	LEU	0	0.001	0.000	13.391	0.134	0.134	0.000	0.000	0.000	0.000
85	A	269	LEU	0	-0.005	0.000	16.851	0.308	0.308	0.000	0.000	0.000	0.000
86	A	270	GLY	0	0.064	0.020	19.387	-0.204	-0.204	0.000	0.000	0.000	0.000
87	A	271	VAL	0	-0.018	-0.011	14.801	-0.227	-0.227	0.000	0.000	0.000	0.000
88	A	272	TYR	0	-0.059	-0.057	15.005	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	273	GLU	-1	-0.856	-0.915	17.199	11.873	11.873	0.000	0.000	0.000	0.000
90	A	274	ASN	0	-0.080	-0.029	20.007	-0.973	-0.973	0.000	0.000	0.000	0.000
91	A	275	ARG	1	0.879	0.940	15.955	-15.389	-15.389	0.000	0.000	0.000	0.000
92	A	276	ARG	1	0.932	0.961	17.517	-11.907	-11.907	0.000	0.000	0.000	0.000
93	A	277	VAL	0	-0.050	-0.001	20.243	-0.401	-0.401	0.000	0.000	0.000	0.000
94	A	278	ASN	0	0.035	0.025	18.744	0.388	0.388	0.000	0.000	0.000	0.000
95	A	279	ASN	0	0.009	0.002	19.634	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	280	LYS	1	0.881	0.900	19.976	-12.561	-12.561	0.000	0.000	0.000	0.000
97	A	281	THR	0	0.024	0.015	21.215	0.037	0.037	0.000	0.000	0.000	0.000
98	A	282	LYS	1	0.849	0.894	24.052	-9.885	-9.885	0.000	0.000	0.000	0.000
99	A	283	LEU	0	-0.022	-0.010	18.272	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	284	LEU	0	0.019	-0.010	22.476	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	285	GLU	-1	-0.814	-0.869	24.572	9.493	9.493	0.000	0.000	0.000	0.000
102	A	286	ARG	1	0.827	0.914	24.071	-11.018	-11.018	0.000	0.000	0.000	0.000
103	A	287	LEU	0	-0.061	-0.021	20.641	0.149	0.149	0.000	0.000	0.000	0.000
104	A	288	ASN	0	-0.031	-0.026	25.280	-0.479	-0.479	0.000	0.000	0.000	0.000
105	A	289	SER	0	-0.011	0.001	27.290	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	290	PRO	0	0.011	0.017	22.534	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	291	PRO	0	-0.037	-0.036	23.422	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	292	GLU	-1	-0.808	-0.893	22.147	11.759	11.759	0.000	0.000	0.000	0.000
109	A	293	ILE	0	0.010	0.004	19.279	0.473	0.473	0.000	0.000	0.000	0.000
110	A	294	LEU	0	-0.005	0.003	17.983	0.754	0.754	0.000	0.000	0.000	0.000
111	A	295	VAL	0	0.008	0.013	16.712	0.846	0.846	0.000	0.000	0.000	0.000
112	A	296	ASP	-1	-0.812	-0.891	16.271	14.180	14.180	0.000	0.000	0.000	0.000
113	A	297	GLY	0	0.010	0.011	14.104	0.840	0.840	0.000	0.000	0.000	0.000
114	A	298	ILE	0	-0.023	-0.021	12.197	1.460	1.460	0.000	0.000	0.000	0.000
115	A	299	LEU	0	-0.012	-0.013	11.582	1.191	1.191	0.000	0.000	0.000	0.000
116	A	300	SER	0	-0.042	-0.011	11.526	0.961	0.961	0.000	0.000	0.000	0.000
117	A	301	ARG	1	0.817	0.895	7.752	-19.522	-19.522	0.000	0.000	0.000	0.000
118	A	302	PHE	0	-0.037	-0.009	6.752	3.300	3.300	0.000	0.000	0.000	0.000
119	A	303	THR	0	-0.087	-0.049	8.833	-1.127	-1.127	0.000	0.000	0.000	0.000
120	A	304	VAL	0	0.048	0.031	8.653	0.639	0.639	0.000	0.000	0.000	0.000
121	A	305	ILE	0	0.020	-0.006	11.050	-1.334	-1.334	0.000	0.000	0.000	0.000
122	A	306	LYS	1	0.902	0.959	14.486	-14.295	-14.295	0.000	0.000	0.000	0.000
123	A	307	PRO	0	0.019	0.010	16.064	-0.822	-0.822	0.000	0.000	0.000	0.000
124	A	316	ARG	1	0.921	0.962	18.677	-13.826	-13.826	0.000	0.000	0.000	0.000
125	A	317	SER	0	-0.016	-0.005	19.128	0.344	0.344	0.000	0.000	0.000	0.000
126	A	318	TYR	0	0.043	0.002	14.504	0.242	0.242	0.000	0.000	0.000	0.000
127	A	319	PHE	0	-0.033	-0.036	13.286	-0.945	-0.945	0.000	0.000	0.000	0.000
128	A	320	ILE	0	0.046	0.043	11.729	1.012	1.012	0.000	0.000	0.000	0.000
129	A	321	ASP	-1	-0.818	-0.881	8.881	25.264	25.264	0.000	0.000	0.000	0.000
130	A	322	PRO	0	0.030	-0.020	11.243	0.308	0.308	0.000	0.000	0.000	0.000
131	A	323	GLN	0	0.000	0.014	3.843	-2.897	-2.539	0.001	-0.144	-0.214	0.000
132	A	324	ASN	0	-0.020	-0.047	6.581	1.946	1.946	0.000	0.000	0.000	0.000
133	A	325	GLU	-1	-0.817	-0.881	8.357	16.123	16.123	0.000	0.000	0.000	0.000
134	A	326	ASP	-1	-0.788	-0.908	10.657	20.428	20.428	0.000	0.000	0.000	0.000
135	A	327	LYS	1	0.889	0.964	3.831	-37.182	-37.074	-0.001	-0.018	-0.088	0.000
136	A	328	ILE	0	-0.031	-0.006	8.698	-0.643	-0.643	0.000	0.000	0.000	0.000
137	A	329	LEU	0	-0.017	-0.007	11.737	-0.849	-0.849	0.000	0.000	0.000	0.000
138	A	330	CYS	0	-0.041	-0.021	10.230	-0.601	-0.601	0.000	0.000	0.000	0.000
139	A	331	TYR	0	0.020	0.014	7.673	0.469	0.469	0.000	0.000	0.000	0.000
140	A	332	ILE	0	-0.004	0.005	12.656	-1.145	-1.145	0.000	0.000	0.000	0.000
141	A	333	LEU	0	-0.015	-0.018	15.574	-0.908	-0.908	0.000	0.000	0.000	0.000
142	A	334	ALA	0	0.012	0.012	13.861	-0.703	-0.703	0.000	0.000	0.000	0.000
143	A	335	ILE	0	-0.027	-0.010	16.012	-0.873	-0.873	0.000	0.000	0.000	0.000
144	A	336	ILE	0	-0.008	-0.006	18.381	-0.734	-0.734	0.000	0.000	0.000	0.000
145	A	337	MET	0	-0.055	0.003	18.491	-0.898	-0.898	0.000	0.000	0.000	0.000
146	A	338	HIS	0	0.012	0.019	17.579	-1.510	-1.510	0.000	0.000	0.000	0.000
147	A	339	LEU	0	-0.085	-0.044	21.558	-0.881	-0.881	0.000	0.000	0.000	0.000
148	A	340	ASP	-1	-0.820	-0.884	24.039	11.453	11.453	0.000	0.000	0.000	0.000
149	A	341	ASN	0	-0.049	-0.027	25.190	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	342	PHE	0	0.063	0.014	18.952	-0.189	-0.189	0.000	0.000	0.000	0.000
151	A	343	ILE	0	-0.033	-0.015	23.415	0.150	0.150	0.000	0.000	0.000	0.000
152	A	344	VAL	0	0.025	0.016	22.418	-0.238	-0.238	0.000	0.000	0.000	0.000
153	A	345	GLU	-1	-0.845	-0.888	25.549	10.349	10.349	0.000	0.000	0.000	0.000
154	A	346	ILE	0	-0.018	-0.022	22.901	0.160	0.160	0.000	0.000	0.000	0.000
155	A	347	THR	0	-0.008	-0.007	26.191	0.261	0.261	0.000	0.000	0.000	0.000
156	A	348	PRO	0	0.042	0.024	28.774	0.033	0.033	0.000	0.000	0.000	0.000
157	A	349	LEU	0	0.060	0.043	21.546	0.011	0.011	0.000	0.000	0.000	0.000
158	A	350	ALA	0	-0.022	-0.017	24.250	0.193	0.193	0.000	0.000	0.000	0.000
159	A	351	HIS	0	0.032	0.016	25.302	0.146	0.146	0.000	0.000	0.000	0.000
160	A	352	GLU	-1	-0.824	-0.915	26.598	10.754	10.754	0.000	0.000	0.000	0.000
161	A	353	LEU	0	0.000	0.000	20.250	0.042	0.042	0.000	0.000	0.000	0.000
162	A	354	ASN	0	-0.016	0.026	23.104	-0.173	-0.173	0.000	0.000	0.000	0.000
163	A	355	LEU	0	-0.003	0.005	19.278	0.407	0.407	0.000	0.000	0.000	0.000
164	A	356	LYS	1	0.980	0.980	23.027	-12.906	-12.906	0.000	0.000	0.000	0.000
165	A	357	PRO	0	0.100	0.032	23.074	0.586	0.586	0.000	0.000	0.000	0.000
166	A	358	SER	0	-0.029	-0.014	23.570	0.433	0.433	0.000	0.000	0.000	0.000
167	A	359	LYS	1	0.869	0.940	15.355	-17.588	-17.588	0.000	0.000	0.000	0.000
168	A	360	VAL	0	0.055	0.031	18.664	0.963	0.963	0.000	0.000	0.000	0.000
169	A	361	VAL	0	-0.019	-0.013	19.611	0.563	0.563	0.000	0.000	0.000	0.000
170	A	362	SER	0	-0.038	-0.021	17.433	0.819	0.819	0.000	0.000	0.000	0.000
171	A	363	LEU	0	0.045	0.014	13.192	0.973	0.973	0.000	0.000	0.000	0.000
172	A	364	PHE	0	0.060	0.016	14.748	1.026	1.026	0.000	0.000	0.000	0.000
173	A	365	ARG	1	0.860	0.926	16.061	-14.988	-14.988	0.000	0.000	0.000	0.000
174	A	366	VAL	0	-0.020	0.001	10.141	0.676	0.676	0.000	0.000	0.000	0.000
175	A	367	LEU	0	-0.027	-0.006	11.095	2.079	2.079	0.000	0.000	0.000	0.000
176	A	368	GLY	0	0.033	0.043	12.947	0.326	0.326	0.000	0.000	0.000	0.000
177	A	369	ALA	0	0.011	-0.002	14.488	-1.217	-1.217	0.000	0.000	0.000	0.000
178	A	370	ILE	0	-0.050	-0.024	18.023	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	371	VAL	0	-0.028	-0.018	20.263	-0.469	-0.469	0.000	0.000	0.000	0.000
180	A	372	LYS	1	0.898	0.946	22.946	-11.317	-11.317	0.000	0.000	0.000	0.000
181	A	373	GLY	0	0.011	0.018	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	374	ALA	0	0.019	0.018	30.193	0.158	0.158	0.000	0.000	0.000	0.000
183	A	375	THR	0	-0.040	-0.031	31.686	-0.279	-0.279	0.000	0.000	0.000	0.000
184	A	376	VAL	0	0.065	0.007	34.040	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	377	ALA	0	0.040	0.029	35.350	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	378	GLN	0	0.056	0.024	28.786	-0.151	-0.151	0.000	0.000	0.000	0.000
187	A	379	ALA	0	-0.021	-0.007	34.329	0.007	0.007	0.000	0.000	0.000	0.000
188	A	380	GLU	-1	-0.838	-0.901	36.865	7.657	7.657	0.000	0.000	0.000	0.000
189	A	381	ALA	0	-0.032	-0.010	35.199	-0.104	-0.104	0.000	0.000	0.000	0.000
190	A	382	PHE	0	-0.024	-0.032	29.943	0.104	0.104	0.000	0.000	0.000	0.000
191	A	383	GLY	0	0.025	0.042	35.831	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	384	ILE	0	-0.045	-0.015	34.292	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	385	PRO	0	0.028	-0.006	38.441	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	386	LYS	1	0.892	0.924	39.212	-7.368	-7.368	0.000	0.000	0.000	0.000
195	A	387	SER	0	-0.019	-0.006	39.645	0.207	0.207	0.000	0.000	0.000	0.000
196	A	388	THR	0	0.044	0.026	38.234	0.035	0.035	0.000	0.000	0.000	0.000
197	A	389	ALA	0	0.057	0.044	35.512	0.279	0.279	0.000	0.000	0.000	0.000
198	A	390	ALA	0	0.030	0.019	33.253	0.333	0.333	0.000	0.000	0.000	0.000
199	A	391	SER	0	-0.072	-0.059	32.057	0.409	0.409	0.000	0.000	0.000	0.000
200	A	392	TYR	0	-0.034	-0.042	31.702	0.255	0.255	0.000	0.000	0.000	0.000
201	A	393	LYS	1	0.854	0.922	26.436	-10.914	-10.914	0.000	0.000	0.000	0.000
202	A	394	ILE	0	0.038	0.017	26.410	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	395	ALA	0	-0.013	-0.001	21.153	0.274	0.274	0.000	0.000	0.000	0.000
204	A	396	THR	0	-0.031	-0.016	22.295	-0.522	-0.522	0.000	0.000	0.000	0.000
205	A	397	MET	0	0.031	0.042	15.360	0.474	0.474	0.000	0.000	0.000	0.000
206	A	398	LYS	1	0.924	0.947	19.586	-13.704	-13.704	0.000	0.000	0.000	0.000
207	A	399	VAL	0	0.053	0.048	19.381	0.581	0.581	0.000	0.000	0.000	0.000

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