FMO DATABASE

FMODB ID: 9GL12

Calculation Name: 1FLK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FLK

Chain ID: A

ChEMBL ID:

UniProt ID: Q13114

Base Structure: X-ray

Registration Date: 2023-03-13

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2107393.022457
FMO2-HF: Nuclear repulsion	2025111.692941
FMO2-HF: Total energy	-82281.329516
FMO2-MP2: Total energy	-82517.123585

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:300:LEU)

Summations of interaction energy for fragment #1(A:300:LEU)

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.
-3.405	0.316	6.82	-1.95	-8.593	-0.006

Interaction energy analysis for fragmet #1(A:300:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.010

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	302	SER	0	-0.039	-0.021	3.890	-1.881	-0.502	-0.007	-0.579	-0.794	0.000
4	A	303	VAL	0	-0.022	-0.031	2.304	-0.707	-0.104	3.792	-0.997	-3.399	0.001
5	A	304	ASP	-1	-0.739	-0.855	2.543	-3.873	-2.008	2.935	-1.443	-3.357	-0.005
6	A	305	LYS	1	0.798	0.884	3.174	2.845	1.855	0.087	1.362	-0.459	-0.001
7	A	306	SER	0	-0.021	0.001	5.175	0.348	0.348	0.000	0.000	0.000	0.000
8	A	307	ALA	0	-0.017	-0.008	3.589	0.063	0.291	0.003	-0.041	-0.191	0.000
9	A	308	GLY	0	0.046	0.012	3.697	-1.147	-0.549	0.011	-0.250	-0.359	-0.001
10	A	309	GLN	0	-0.062	-0.024	4.730	0.254	0.292	-0.001	-0.002	-0.034	0.000
11	A	310	VAL	0	0.013	0.003	7.829	0.121	0.121	0.000	0.000	0.000	0.000
12	A	311	ALA	0	0.038	0.020	9.015	0.070	0.070	0.000	0.000	0.000	0.000
13	A	312	ARG	1	0.933	0.958	10.821	0.349	0.349	0.000	0.000	0.000	0.000
14	A	313	ASN	0	-0.016	0.002	12.647	0.065	0.065	0.000	0.000	0.000	0.000
15	A	314	THR	0	-0.011	-0.019	13.423	0.036	0.036	0.000	0.000	0.000	0.000
16	A	315	GLY	0	0.091	0.051	15.433	0.026	0.026	0.000	0.000	0.000	0.000
17	A	316	LEU	0	-0.073	-0.032	17.056	0.024	0.024	0.000	0.000	0.000	0.000
18	A	317	LEU	0	0.003	0.001	17.598	0.022	0.022	0.000	0.000	0.000	0.000
19	A	318	GLU	-1	-0.819	-0.896	17.396	-0.223	-0.223	0.000	0.000	0.000	0.000
20	A	319	SER	0	-0.029	-0.024	21.197	0.017	0.017	0.000	0.000	0.000	0.000
21	A	320	GLN	0	-0.031	-0.011	23.393	0.023	0.023	0.000	0.000	0.000	0.000
22	A	321	LEU	0	0.011	0.008	22.591	0.011	0.011	0.000	0.000	0.000	0.000
23	A	322	SER	0	0.014	0.018	25.582	0.009	0.009	0.000	0.000	0.000	0.000
24	A	323	ARG	1	0.905	0.934	26.973	0.119	0.119	0.000	0.000	0.000	0.000
25	A	324	HIS	0	0.005	-0.004	28.098	0.011	0.011	0.000	0.000	0.000	0.000
26	A	325	ASP	-1	-0.888	-0.936	29.921	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	326	GLN	0	-0.001	0.014	31.341	0.005	0.005	0.000	0.000	0.000	0.000
28	A	327	MET	0	-0.032	-0.009	33.378	0.006	0.006	0.000	0.000	0.000	0.000
29	A	328	LEU	0	0.001	-0.001	32.950	0.005	0.005	0.000	0.000	0.000	0.000
30	A	329	SER	0	0.022	-0.002	35.087	0.005	0.005	0.000	0.000	0.000	0.000
31	A	330	VAL	0	-0.012	-0.008	37.560	0.004	0.004	0.000	0.000	0.000	0.000
32	A	331	HIS	0	-0.065	-0.051	38.737	0.006	0.006	0.000	0.000	0.000	0.000
33	A	332	ASP	-1	-0.924	-0.951	40.206	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	333	ILE	0	0.019	0.009	41.097	0.003	0.003	0.000	0.000	0.000	0.000
35	A	334	ARG	1	0.878	0.929	43.147	0.056	0.056	0.000	0.000	0.000	0.000
36	A	335	LEU	0	-0.022	-0.004	43.509	0.002	0.002	0.000	0.000	0.000	0.000
37	A	336	ALA	0	0.065	0.044	46.599	0.002	0.002	0.000	0.000	0.000	0.000
38	A	337	ASP	-1	-0.919	-0.968	47.868	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	338	MET	0	-0.110	-0.055	48.957	0.003	0.003	0.000	0.000	0.000	0.000
40	A	339	ASP	-1	-0.865	-0.924	50.396	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	340	LEU	0	-0.051	-0.024	52.894	0.002	0.002	0.000	0.000	0.000	0.000
42	A	341	ARG	1	0.911	0.953	52.238	0.039	0.039	0.000	0.000	0.000	0.000
43	A	342	PHE	0	0.006	0.007	53.169	0.001	0.001	0.000	0.000	0.000	0.000
44	A	343	GLN	0	0.051	0.034	57.150	0.001	0.001	0.000	0.000	0.000	0.000
45	A	344	VAL	0	-0.043	-0.019	58.901	0.001	0.001	0.000	0.000	0.000	0.000
46	A	345	LEU	0	-0.023	-0.015	60.141	0.001	0.001	0.000	0.000	0.000	0.000
47	A	346	GLU	-1	-0.930	-0.971	59.509	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	347	THR	0	-0.104	-0.067	63.004	0.001	0.001	0.000	0.000	0.000	0.000
49	A	348	ALA	0	-0.005	0.023	64.810	0.001	0.001	0.000	0.000	0.000	0.000
50	A	349	SER	0	-0.049	-0.051	66.550	0.000	0.000	0.000	0.000	0.000	0.000
51	A	350	TYR	0	0.019	-0.011	65.471	0.000	0.000	0.000	0.000	0.000	0.000
52	A	351	ASN	0	0.084	0.038	72.204	0.000	0.000	0.000	0.000	0.000	0.000
53	A	352	GLY	0	0.030	0.033	74.703	0.001	0.001	0.000	0.000	0.000	0.000
54	A	353	VAL	0	-0.042	-0.012	75.981	0.000	0.000	0.000	0.000	0.000	0.000
55	A	354	LEU	0	0.013	0.043	68.764	0.000	0.000	0.000	0.000	0.000	0.000
56	A	355	ILE	0	-0.003	-0.015	71.052	0.001	0.001	0.000	0.000	0.000	0.000
57	A	356	TRP	0	0.074	0.042	64.373	0.000	0.000	0.000	0.000	0.000	0.000
58	A	357	LYS	1	0.841	0.919	66.238	0.024	0.024	0.000	0.000	0.000	0.000
59	A	358	ILE	0	-0.016	0.015	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	359	ARG	1	1.002	0.979	61.409	0.029	0.029	0.000	0.000	0.000	0.000
61	A	360	ASP	-1	-0.762	-0.861	59.008	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	361	TYR	0	-0.038	-0.050	62.631	0.000	0.000	0.000	0.000	0.000	0.000
63	A	362	LYS	1	0.924	0.938	64.418	0.024	0.024	0.000	0.000	0.000	0.000
64	A	363	ARG	1	0.792	0.851	56.889	0.032	0.032	0.000	0.000	0.000	0.000
65	A	364	ARG	1	0.885	0.929	58.098	0.030	0.030	0.000	0.000	0.000	0.000
66	A	365	LYS	1	0.835	0.908	62.279	0.021	0.021	0.000	0.000	0.000	0.000
67	A	366	GLN	0	0.031	-0.003	62.349	0.001	0.001	0.000	0.000	0.000	0.000
68	A	367	GLU	-1	-0.828	-0.889	57.523	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	368	ALA	0	0.006	0.015	60.750	0.000	0.000	0.000	0.000	0.000	0.000
70	A	369	VAL	0	-0.053	-0.028	63.653	0.000	0.000	0.000	0.000	0.000	0.000
71	A	370	MET	0	-0.051	-0.028	58.514	0.000	0.000	0.000	0.000	0.000	0.000
72	A	371	GLY	0	0.016	0.008	59.707	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	372	LYS	1	0.919	0.971	55.815	0.030	0.030	0.000	0.000	0.000	0.000
74	A	373	THR	0	-0.024	-0.028	57.127	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	374	LEU	0	-0.009	0.017	59.679	0.001	0.001	0.000	0.000	0.000	0.000
76	A	375	SER	0	-0.033	-0.011	62.293	0.001	0.001	0.000	0.000	0.000	0.000
77	A	376	LEU	0	-0.023	-0.008	61.142	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	377	TYR	0	0.052	0.001	61.724	0.001	0.001	0.000	0.000	0.000	0.000
79	A	378	SER	0	-0.041	-0.025	63.381	0.000	0.000	0.000	0.000	0.000	0.000
80	A	379	GLN	0	0.017	0.001	63.066	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	380	PRO	0	0.001	-0.011	62.320	0.001	0.001	0.000	0.000	0.000	0.000
82	A	381	PHE	0	-0.046	-0.010	65.396	0.000	0.000	0.000	0.000	0.000	0.000
83	A	382	TYR	0	0.030	0.010	64.720	0.000	0.000	0.000	0.000	0.000	0.000
84	A	383	THR	0	-0.017	-0.022	71.302	0.000	0.000	0.000	0.000	0.000	0.000
85	A	384	GLY	0	0.111	0.057	73.671	0.001	0.001	0.000	0.000	0.000	0.000
86	A	385	TYR	0	-0.034	-0.029	69.599	0.000	0.000	0.000	0.000	0.000	0.000
87	A	386	PHE	0	-0.022	0.007	68.401	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	387	GLY	0	0.009	0.015	71.689	0.000	0.000	0.000	0.000	0.000	0.000
89	A	388	TYR	0	-0.022	-0.054	71.443	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	389	LYS	1	0.888	0.955	62.267	0.028	0.028	0.000	0.000	0.000	0.000
91	A	390	MET	0	-0.083	-0.020	68.918	0.001	0.001	0.000	0.000	0.000	0.000
92	A	391	CYS	0	0.008	0.018	66.203	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	392	ALA	0	0.025	0.015	67.967	0.001	0.001	0.000	0.000	0.000	0.000
94	A	393	ARG	1	0.891	0.946	64.255	0.024	0.024	0.000	0.000	0.000	0.000
95	A	394	VAL	0	0.009	0.003	66.316	0.001	0.001	0.000	0.000	0.000	0.000
96	A	395	TYR	0	0.006	-0.019	66.295	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	396	LEU	0	-0.011	-0.009	64.706	0.001	0.001	0.000	0.000	0.000	0.000
98	A	397	ASN	0	0.031	0.016	67.150	0.001	0.001	0.000	0.000	0.000	0.000
99	A	398	GLY	0	0.047	0.032	68.914	0.000	0.000	0.000	0.000	0.000	0.000
100	A	399	ASP	-1	-0.793	-0.905	68.749	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	400	GLY	0	0.002	-0.001	71.062	0.001	0.001	0.000	0.000	0.000	0.000
102	A	401	MET	0	-0.005	-0.018	73.628	0.000	0.000	0.000	0.000	0.000	0.000
103	A	402	GLY	0	0.041	0.024	75.216	0.000	0.000	0.000	0.000	0.000	0.000
104	A	403	LYS	1	0.829	0.928	67.461	0.022	0.022	0.000	0.000	0.000	0.000
105	A	404	GLY	0	-0.019	-0.005	71.221	0.001	0.001	0.000	0.000	0.000	0.000
106	A	405	THR	0	-0.019	-0.009	72.226	0.000	0.000	0.000	0.000	0.000	0.000
107	A	406	HIS	0	-0.014	-0.005	74.562	0.000	0.000	0.000	0.000	0.000	0.000
108	A	407	LEU	0	-0.001	0.021	70.625	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	408	SER	0	-0.034	-0.035	71.215	0.000	0.000	0.000	0.000	0.000	0.000
110	A	409	LEU	0	-0.042	-0.025	70.915	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	410	PHE	0	-0.022	-0.009	70.574	0.001	0.001	0.000	0.000	0.000	0.000
112	A	411	PHE	0	0.029	0.008	71.409	0.000	0.000	0.000	0.000	0.000	0.000
113	A	412	VAL	0	-0.002	-0.020	66.838	0.000	0.000	0.000	0.000	0.000	0.000
114	A	413	ILE	0	0.038	0.031	69.260	0.000	0.000	0.000	0.000	0.000	0.000
115	A	414	MET	0	-0.017	-0.031	62.694	0.000	0.000	0.000	0.000	0.000	0.000
116	A	415	ARG	1	0.856	0.918	59.616	0.029	0.029	0.000	0.000	0.000	0.000
117	A	416	GLY	0	0.018	-0.001	64.619	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	417	GLU	-1	-0.868	-0.936	62.224	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	418	TYR	0	0.057	0.027	65.381	0.000	0.000	0.000	0.000	0.000	0.000
120	A	419	ASP	-1	-0.808	-0.888	68.617	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	420	ALA	0	-0.062	-0.056	70.372	0.000	0.000	0.000	0.000	0.000	0.000
122	A	421	LEU	0	-0.013	0.003	72.222	0.001	0.001	0.000	0.000	0.000	0.000
123	A	422	LEU	0	-0.004	0.019	72.398	0.000	0.000	0.000	0.000	0.000	0.000
124	A	423	PRO	0	0.018	0.008	76.146	0.000	0.000	0.000	0.000	0.000	0.000
125	A	424	TRP	0	0.065	0.055	72.467	0.000	0.000	0.000	0.000	0.000	0.000
126	A	425	PRO	0	0.001	-0.007	78.100	0.001	0.001	0.000	0.000	0.000	0.000
127	A	426	PHE	0	0.006	0.002	76.015	0.000	0.000	0.000	0.000	0.000	0.000
128	A	427	LYS	1	0.910	0.939	78.146	0.017	0.017	0.000	0.000	0.000	0.000
129	A	428	GLN	0	0.006	0.009	79.351	0.001	0.001	0.000	0.000	0.000	0.000
130	A	429	LYS	1	0.939	0.973	80.923	0.016	0.016	0.000	0.000	0.000	0.000
131	A	430	VAL	0	0.026	0.018	76.838	0.000	0.000	0.000	0.000	0.000	0.000
132	A	431	THR	0	-0.023	-0.011	79.550	0.001	0.001	0.000	0.000	0.000	0.000
133	A	432	LEU	0	-0.026	0.000	75.517	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	433	MET	0	0.028	-0.006	76.779	0.001	0.001	0.000	0.000	0.000	0.000
135	A	434	LEU	0	0.008	0.024	74.023	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	435	MET	0	-0.020	-0.020	75.102	0.001	0.001	0.000	0.000	0.000	0.000
137	A	436	ASP	-1	-0.723	-0.845	76.305	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	437	GLN	0	-0.012	-0.015	72.681	0.000	0.000	0.000	0.000	0.000	0.000
139	A	438	GLY	0	0.018	0.000	77.650	0.000	0.000	0.000	0.000	0.000	0.000
140	A	439	SER	0	-0.030	-0.034	80.801	0.000	0.000	0.000	0.000	0.000	0.000
141	A	440	SER	0	0.025	0.022	83.263	0.000	0.000	0.000	0.000	0.000	0.000
142	A	441	ARG	1	0.806	0.925	80.713	0.017	0.017	0.000	0.000	0.000	0.000
143	A	442	ARG	1	0.907	0.953	83.753	0.015	0.015	0.000	0.000	0.000	0.000
144	A	443	HIS	0	0.096	0.048	80.222	0.000	0.000	0.000	0.000	0.000	0.000
145	A	444	LEU	0	-0.023	0.006	79.680	0.000	0.000	0.000	0.000	0.000	0.000
146	A	445	GLY	0	-0.005	-0.023	79.679	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	446	ASP	-1	-0.861	-0.899	81.155	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	447	ALA	0	-0.061	-0.053	81.624	0.000	0.000	0.000	0.000	0.000	0.000
149	A	448	PHE	0	0.009	0.019	77.016	0.000	0.000	0.000	0.000	0.000	0.000
150	A	449	LYS	1	0.916	0.940	82.669	0.016	0.016	0.000	0.000	0.000	0.000
151	A	450	PRO	0	-0.027	0.003	79.006	0.000	0.000	0.000	0.000	0.000	0.000
152	A	451	ASP	-1	-0.753	-0.852	80.929	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	452	PRO	0	-0.004	-0.004	80.724	0.000	0.000	0.000	0.000	0.000	0.000
154	A	453	ASN	0	-0.022	-0.016	81.212	0.000	0.000	0.000	0.000	0.000	0.000
155	A	454	SER	0	0.026	0.015	77.270	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	455	SER	0	-0.018	-0.018	73.336	0.000	0.000	0.000	0.000	0.000	0.000
157	A	456	SER	0	-0.058	-0.017	73.133	0.000	0.000	0.000	0.000	0.000	0.000
158	A	457	PHE	0	0.065	0.030	73.932	0.000	0.000	0.000	0.000	0.000	0.000
159	A	458	LYS	1	0.813	0.880	73.933	0.018	0.018	0.000	0.000	0.000	0.000
160	A	459	LYS	1	0.845	0.924	67.511	0.023	0.023	0.000	0.000	0.000	0.000
161	A	460	PRO	0	-0.006	0.010	67.300	0.000	0.000	0.000	0.000	0.000	0.000
162	A	461	THR	0	0.011	0.028	65.400	0.000	0.000	0.000	0.000	0.000	0.000
163	A	462	GLY	0	0.027	-0.001	63.215	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	463	GLU	-1	-0.858	-0.923	58.212	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	464	MET	0	-0.006	0.003	61.389	0.000	0.000	0.000	0.000	0.000	0.000
166	A	465	ASN	0	-0.026	-0.010	65.394	0.000	0.000	0.000	0.000	0.000	0.000
167	A	466	ILE	0	0.018	-0.001	68.430	0.000	0.000	0.000	0.000	0.000	0.000
168	A	467	ALA	0	0.011	0.024	68.713	0.000	0.000	0.000	0.000	0.000	0.000
169	A	468	SER	0	-0.017	-0.018	70.698	0.000	0.000	0.000	0.000	0.000	0.000
170	A	469	GLY	0	0.029	0.007	74.355	0.000	0.000	0.000	0.000	0.000	0.000
171	A	470	CYS	0	0.005	0.016	75.694	0.000	0.000	0.000	0.000	0.000	0.000
172	A	471	PRO	0	0.033	-0.001	74.420	0.000	0.000	0.000	0.000	0.000	0.000
173	A	472	VAL	0	-0.003	0.020	75.268	0.000	0.000	0.000	0.000	0.000	0.000
174	A	473	PHE	0	-0.039	0.000	75.828	0.000	0.000	0.000	0.000	0.000	0.000
175	A	474	VAL	0	0.039	0.012	76.710	0.000	0.000	0.000	0.000	0.000	0.000
176	A	475	ALA	0	0.061	0.046	76.608	0.000	0.000	0.000	0.000	0.000	0.000
177	A	476	GLN	0	0.035	0.011	71.388	0.000	0.000	0.000	0.000	0.000	0.000
178	A	477	THR	0	0.009	0.000	75.466	0.000	0.000	0.000	0.000	0.000	0.000
179	A	478	VAL	0	-0.019	-0.001	78.146	0.000	0.000	0.000	0.000	0.000	0.000
180	A	479	LEU	0	-0.026	-0.005	72.528	0.000	0.000	0.000	0.000	0.000	0.000
181	A	480	GLU	-1	-0.798	-0.888	71.207	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	481	ASN	0	-0.074	-0.026	75.068	0.000	0.000	0.000	0.000	0.000	0.000
183	A	482	GLY	0	-0.023	-0.027	77.330	0.001	0.001	0.000	0.000	0.000	0.000
184	A	483	THR	0	-0.016	-0.041	76.725	0.000	0.000	0.000	0.000	0.000	0.000
185	A	484	TYR	0	-0.034	-0.016	75.567	0.000	0.000	0.000	0.000	0.000	0.000
186	A	485	ILE	0	-0.022	0.010	70.497	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	486	LYS	1	0.861	0.915	71.651	0.021	0.021	0.000	0.000	0.000	0.000
188	A	487	ASP	-1	-0.840	-0.900	68.420	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	488	ASP	-1	-0.794	-0.873	64.852	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	489	THR	0	-0.094	-0.036	65.439	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	490	ILE	0	0.076	0.037	67.798	0.001	0.001	0.000	0.000	0.000	0.000
192	A	491	PHE	0	0.019	-0.003	69.291	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	492	ILE	0	-0.015	-0.001	70.152	0.001	0.001	0.000	0.000	0.000	0.000
194	A	493	LYS	1	0.935	0.970	72.106	0.018	0.018	0.000	0.000	0.000	0.000
195	A	494	VAL	0	-0.008	-0.003	73.057	0.000	0.000	0.000	0.000	0.000	0.000
196	A	495	ILE	0	-0.019	-0.019	75.696	0.000	0.000	0.000	0.000	0.000	0.000
197	A	496	VAL	0	-0.006	-0.004	75.120	0.000	0.000	0.000	0.000	0.000	0.000
198	A	497	ASP	-1	-0.907	-0.968	78.257	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	498	THR	0	-0.021	-0.025	77.729	0.000	0.000	0.000	0.000	0.000	0.000
200	A	499	SER	0	-0.030	0.002	81.068	0.000	0.000	0.000	0.000	0.000	0.000
201	A	500	ASP	-1	-0.910	-0.940	84.631	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	501	LEU	0	-0.105	-0.066	80.872	0.000	0.000	0.000	0.000	0.000	0.000
203	A	502	PRO	0	-0.013	-0.006	82.264	0.000	0.000	0.000	0.000	0.000	0.000
204	A	503	ASP	-1	-0.856	-0.898	77.660	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	504	PRO	0	-0.102	-0.059	79.165	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:300:LEU)