FMO DATABASE

FMODB ID: N1VVQ

Calculation Name: 3K8P-C-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K8P

Chain ID: C

ChEMBL ID:

UniProt ID: Q12745

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4160103.993054
FMO2-HF: Nuclear repulsion	4038314.872263
FMO2-HF: Total energy	-121789.12079
FMO2-MP2: Total energy	-122148.383605

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(C:332:ACE )

Summations of interaction energy for fragment #1(C:332:ACE )

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.
1.972	2.115	4.602	-2.467	-2.277	-0.008

Interaction energy analysis for fragmet #1(C:332:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	C	334	ILE	0	0.143	0.070	3.796	0.128	1.469	-0.006	-0.644	-0.690	-0.002
4	C	335	TYR	0	-0.011	-0.008	2.389	0.271	-0.052	2.779	-1.572	-0.883	-0.009
5	C	336	THR	0	-0.004	-0.014	3.705	-0.154	-0.007	0.006	-0.081	-0.072	0.000
6	C	337	THR	0	0.046	0.032	5.449	0.250	0.250	0.000	0.000	0.000	0.000
7	C	338	LEU	0	0.014	0.014	7.809	0.103	0.103	0.000	0.000	0.000	0.000
8	C	339	LYS	1	0.971	0.973	6.274	-0.620	-0.620	0.000	0.000	0.000	0.000
9	C	340	PHE	0	0.043	0.016	9.702	0.008	0.008	0.000	0.000	0.000	0.000
10	C	341	GLU	-1	-0.861	-0.944	11.652	-0.157	-0.157	0.000	0.000	0.000	0.000
11	C	342	SER	0	-0.037	-0.006	12.981	0.018	0.018	0.000	0.000	0.000	0.000
12	C	343	MET	0	-0.029	0.001	13.903	0.019	0.019	0.000	0.000	0.000	0.000
13	C	344	MET	0	0.039	0.011	15.556	0.001	0.001	0.000	0.000	0.000	0.000
14	C	345	GLN	0	-0.020	-0.010	17.011	0.019	0.019	0.000	0.000	0.000	0.000
15	C	346	GLN	0	-0.017	-0.005	18.471	0.008	0.008	0.000	0.000	0.000	0.000
16	C	347	ARG	1	0.912	0.973	19.250	0.021	0.021	0.000	0.000	0.000	0.000
17	C	348	VAL	0	0.021	0.008	21.806	0.002	0.002	0.000	0.000	0.000	0.000
18	C	349	ILE	0	-0.019	-0.014	21.893	0.003	0.003	0.000	0.000	0.000	0.000
19	C	350	GLN	0	0.057	0.089	24.320	-0.001	-0.001	0.000	0.000	0.000	0.000
20	C	351	ILE	0	0.003	-0.003	25.756	0.000	0.000	0.000	0.000	0.000	0.000
21	C	352	ARG	1	0.899	0.944	26.375	0.024	0.024	0.000	0.000	0.000	0.000
22	C	353	SER	0	-0.071	-0.089	27.897	0.004	0.004	0.000	0.000	0.000	0.000
23	C	354	ILE	0	-0.068	-0.013	30.462	0.002	0.002	0.000	0.000	0.000	0.000
24	C	355	PRO	0	0.025	0.025	32.863	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	356	GLU	-1	-0.794	-0.908	36.304	-0.014	-0.014	0.000	0.000	0.000	0.000
26	C	357	GLU	-1	-0.931	-0.962	38.568	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	358	GLU	-1	-0.804	-0.916	35.894	-0.007	-0.007	0.000	0.000	0.000	0.000
28	C	359	TYR	0	-0.110	-0.064	33.182	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	360	HIS	0	-0.054	-0.029	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	361	GLU	-1	-0.935	-0.944	42.824	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	362	LEU	0	0.000	-0.008	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	363	VAL	0	-0.007	0.012	41.164	0.002	0.002	0.000	0.000	0.000	0.000
33	C	364	SER	0	-0.032	-0.030	44.113	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	365	VAL	0	-0.016	-0.001	39.621	0.001	0.001	0.000	0.000	0.000	0.000
35	C	366	GLN	0	0.016	0.000	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	367	NME	0	0.010	0.012	39.591	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	423	ACE	0	-0.009	-0.021	50.689	0.000	0.000	0.000	0.000	0.000	0.000
38	C	424	PRO	0	-0.062	-0.038	47.183	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	425	ILE	0	0.040	0.055	42.621	0.000	0.000	0.000	0.000	0.000	0.000
40	C	426	GLN	0	-0.032	-0.026	45.145	0.001	0.001	0.000	0.000	0.000	0.000
41	C	427	VAL	0	-0.032	-0.002	39.572	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	428	SER	0	-0.021	-0.073	39.515	0.002	0.002	0.000	0.000	0.000	0.000
43	C	429	VAL	0	0.009	0.001	38.554	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	430	PHE	0	0.002	0.010	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	431	VAL	0	-0.007	0.004	34.204	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	432	GLN	0	0.028	0.002	33.573	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	433	SER	0	-0.041	-0.039	31.848	0.001	0.001	0.000	0.000	0.000	0.000
48	C	434	ALA	0	-0.026	-0.015	29.908	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	435	ALA	0	0.030	0.014	28.710	-0.004	-0.004	0.000	0.000	0.000	0.000
50	C	436	LYS	1	0.943	0.967	27.619	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	437	VAL	0	-0.017	0.012	24.145	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	438	PHE	0	0.003	-0.024	23.443	-0.007	-0.007	0.000	0.000	0.000	0.000
53	C	439	THR	0	0.009	0.021	23.384	-0.007	-0.007	0.000	0.000	0.000	0.000
54	C	440	GLU	-1	-0.914	-0.975	21.195	0.002	0.002	0.000	0.000	0.000	0.000
55	C	441	PHE	0	-0.038	-0.023	17.461	-0.003	-0.003	0.000	0.000	0.000	0.000
56	C	442	GLU	-1	-0.832	-0.915	18.025	-0.108	-0.108	0.000	0.000	0.000	0.000
57	C	443	GLN	0	0.006	0.016	17.855	-0.007	-0.007	0.000	0.000	0.000	0.000
58	C	444	GLY	0	-0.003	-0.010	16.226	0.015	0.015	0.000	0.000	0.000	0.000
59	C	445	CYS	0	-0.109	-0.062	13.889	-0.019	-0.019	0.000	0.000	0.000	0.000
60	C	446	ASP	-1	-0.761	-0.879	13.317	-0.050	-0.050	0.000	0.000	0.000	0.000
61	C	447	THR	0	-0.114	-0.043	12.583	0.027	0.027	0.000	0.000	0.000	0.000
62	C	448	ILE	0	-0.164	-0.116	5.873	0.060	0.060	0.000	0.000	0.000	0.000
63	C	449	GLY	0	-0.033	0.006	10.092	-0.090	-0.090	0.000	0.000	0.000	0.000
64	C	450	ARG	1	1.059	1.029	11.760	0.119	0.119	0.000	0.000	0.000	0.000
65	C	451	SER	0	-0.052	-0.010	10.926	-0.014	-0.014	0.000	0.000	0.000	0.000
66	C	452	LYS	1	0.875	0.926	2.432	2.013	0.991	1.823	-0.170	-0.632	0.003
67	C	453	VAL	0	0.027	0.013	8.381	-0.142	-0.142	0.000	0.000	0.000	0.000
68	C	454	GLU	-1	-0.929	-0.973	11.142	-0.213	-0.213	0.000	0.000	0.000	0.000
69	C	455	SER	0	-0.020	-0.002	11.070	0.043	0.043	0.000	0.000	0.000	0.000
70	C	456	ILE	0	-0.002	0.002	10.747	0.038	0.038	0.000	0.000	0.000	0.000
71	C	457	TYR	0	-0.061	-0.033	14.518	0.041	0.041	0.000	0.000	0.000	0.000
72	C	458	LEU	0	0.060	0.029	16.007	0.030	0.030	0.000	0.000	0.000	0.000
73	C	459	TYR	0	0.005	0.008	17.584	0.019	0.019	0.000	0.000	0.000	0.000
74	C	460	LYS	1	0.921	0.953	14.979	0.224	0.224	0.000	0.000	0.000	0.000
75	C	461	PHE	0	0.044	0.034	18.409	0.021	0.021	0.000	0.000	0.000	0.000
76	C	462	ASN	0	0.042	0.003	20.700	0.024	0.024	0.000	0.000	0.000	0.000
77	C	463	LEU	0	-0.013	0.006	20.134	0.014	0.014	0.000	0.000	0.000	0.000
78	C	464	LEU	0	0.025	0.016	20.981	0.012	0.012	0.000	0.000	0.000	0.000
79	C	465	GLN	0	0.051	0.032	23.322	0.017	0.017	0.000	0.000	0.000	0.000
80	C	466	THR	0	-0.004	-0.016	26.023	0.008	0.008	0.000	0.000	0.000	0.000
81	C	467	ALA	0	-0.054	-0.016	25.290	0.006	0.006	0.000	0.000	0.000	0.000
82	C	468	PHE	0	0.037	0.009	27.042	0.006	0.006	0.000	0.000	0.000	0.000
83	C	469	PHE	0	0.032	0.014	28.828	0.004	0.004	0.000	0.000	0.000	0.000
84	C	470	ALA	0	-0.013	-0.003	30.540	0.004	0.004	0.000	0.000	0.000	0.000
85	C	471	MET	0	-0.040	-0.026	28.634	0.002	0.002	0.000	0.000	0.000	0.000
86	C	472	VAL	0	0.007	-0.002	32.182	0.004	0.004	0.000	0.000	0.000	0.000
87	C	473	SER	0	-0.065	-0.045	34.571	0.002	0.002	0.000	0.000	0.000	0.000
88	C	474	GLU	-1	-0.964	-0.972	35.849	-0.030	-0.030	0.000	0.000	0.000	0.000
89	C	475	LYS	1	0.810	0.917	35.141	0.019	0.019	0.000	0.000	0.000	0.000
90	C	476	VAL	0	-0.013	0.004	38.287	0.002	0.002	0.000	0.000	0.000	0.000
91	C	477	ASN	0	0.029	0.010	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	478	ASP	-1	-0.839	-0.894	44.310	-0.019	-0.019	0.000	0.000	0.000	0.000
93	C	479	TRP	0	0.060	0.003	42.749	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	480	THR	0	-0.079	-0.055	42.776	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	481	GLN	0	0.019	0.004	42.412	0.000	0.000	0.000	0.000	0.000	0.000
96	C	482	LEU	0	0.062	0.056	36.460	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	483	TYR	0	-0.005	0.004	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	484	LYS	1	0.955	0.970	39.706	0.017	0.017	0.000	0.000	0.000	0.000
99	C	485	ASP	-1	-0.763	-0.848	37.736	-0.021	-0.021	0.000	0.000	0.000	0.000
100	C	486	VAL	0	-0.026	-0.040	33.628	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	487	ARG	1	0.918	0.977	35.198	0.024	0.024	0.000	0.000	0.000	0.000
102	C	488	TYR	0	0.022	-0.005	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	489	LEU	0	-0.007	0.003	31.290	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	490	TYR	0	-0.036	-0.012	32.127	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	491	THR	0	-0.048	-0.014	33.169	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	492	GLU	-1	-0.961	-0.968	32.328	-0.022	-0.022	0.000	0.000	0.000	0.000
107	C	493	ASN	0	0.040	0.013	26.597	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	494	PRO	0	0.042	0.023	30.478	-0.004	-0.004	0.000	0.000	0.000	0.000
109	C	495	LYS	1	0.910	0.942	23.697	0.075	0.075	0.000	0.000	0.000	0.000
110	C	496	LEU	0	-0.052	-0.013	26.456	-0.010	-0.010	0.000	0.000	0.000	0.000
111	C	497	LEU	0	0.039	0.006	27.884	0.003	0.003	0.000	0.000	0.000	0.000
112	C	498	GLN	0	0.010	0.016	26.942	0.002	0.002	0.000	0.000	0.000	0.000
113	C	499	LEU	0	0.008	-0.010	28.995	0.004	0.004	0.000	0.000	0.000	0.000
114	C	500	MET	0	0.015	0.015	31.166	0.006	0.006	0.000	0.000	0.000	0.000
115	C	501	GLU	-1	-0.965	-0.980	31.198	-0.070	-0.070	0.000	0.000	0.000	0.000
116	C	502	LEU	0	-0.103	-0.045	29.921	0.003	0.003	0.000	0.000	0.000	0.000
117	C	503	ASN	0	0.019	0.002	34.127	0.004	0.004	0.000	0.000	0.000	0.000
118	C	504	SER	0	-0.022	0.001	36.658	0.003	0.003	0.000	0.000	0.000	0.000
119	C	505	ARG	1	1.018	1.009	32.180	0.065	0.065	0.000	0.000	0.000	0.000
120	C	506	ARG	1	0.885	0.956	37.081	0.041	0.041	0.000	0.000	0.000	0.000
121	C	507	LEU	0	0.021	0.004	39.705	0.003	0.003	0.000	0.000	0.000	0.000
122	C	508	ASP	-1	-0.886	-0.949	41.935	-0.038	-0.038	0.000	0.000	0.000	0.000
123	C	509	LEU	0	-0.075	-0.024	41.154	0.002	0.002	0.000	0.000	0.000	0.000
124	C	510	ASN	0	0.029	-0.001	43.704	0.000	0.000	0.000	0.000	0.000	0.000
125	C	511	LEU	0	0.033	0.022	46.096	0.002	0.002	0.000	0.000	0.000	0.000
126	C	512	ASN	0	-0.009	-0.009	45.243	0.002	0.002	0.000	0.000	0.000	0.000
127	C	513	LEU	0	-0.051	-0.014	46.046	0.001	0.001	0.000	0.000	0.000	0.000
128	C	514	ILE	0	0.012	0.005	49.626	0.001	0.001	0.000	0.000	0.000	0.000
129	C	515	LYS	1	0.937	0.969	50.013	0.029	0.029	0.000	0.000	0.000	0.000
130	C	516	LYS	1	0.964	0.989	51.225	0.026	0.026	0.000	0.000	0.000	0.000
131	C	517	THR	0	-0.057	-0.036	53.683	0.001	0.001	0.000	0.000	0.000	0.000
132	C	518	ILE	0	0.009	-0.001	55.925	0.001	0.001	0.000	0.000	0.000	0.000
133	C	519	TYR	0	0.018	0.014	56.384	0.001	0.001	0.000	0.000	0.000	0.000
134	C	520	LYS	1	0.869	0.936	57.961	0.019	0.019	0.000	0.000	0.000	0.000
135	C	521	LEU	0	-0.004	0.009	59.684	0.001	0.001	0.000	0.000	0.000	0.000
136	C	522	VAL	0	0.034	0.015	61.631	0.001	0.001	0.000	0.000	0.000	0.000
137	C	523	ASN	0	0.020	-0.006	60.118	0.001	0.001	0.000	0.000	0.000	0.000
138	C	524	ASP	-1	-0.860	-0.919	63.594	-0.017	-0.017	0.000	0.000	0.000	0.000
139	C	525	GLN	0	0.021	0.046	65.530	0.001	0.001	0.000	0.000	0.000	0.000
140	C	526	LEU	0	-0.001	-0.001	65.541	0.001	0.001	0.000	0.000	0.000	0.000
141	C	527	GLN	0	-0.098	-0.046	67.247	0.000	0.000	0.000	0.000	0.000	0.000
142	C	528	GLU	-1	-0.833	-0.915	69.193	-0.012	-0.012	0.000	0.000	0.000	0.000
143	C	529	LEU	0	-0.063	-0.041	71.409	0.000	0.000	0.000	0.000	0.000	0.000
144	C	530	LYS	1	0.881	0.953	68.807	0.017	0.017	0.000	0.000	0.000	0.000
145	C	531	ASP	-1	-0.886	-0.939	72.096	-0.014	-0.014	0.000	0.000	0.000	0.000
146	C	532	ASN	0	-0.077	-0.026	74.554	0.001	0.001	0.000	0.000	0.000	0.000
147	C	533	GLU	-1	-0.812	-0.903	77.312	-0.012	-0.012	0.000	0.000	0.000	0.000
148	C	534	ARG	1	0.916	0.952	78.964	0.010	0.010	0.000	0.000	0.000	0.000
149	C	535	THR	0	-0.084	-0.061	80.383	0.000	0.000	0.000	0.000	0.000	0.000
150	C	536	PRO	0	0.022	0.052	75.464	0.000	0.000	0.000	0.000	0.000	0.000
151	C	537	ASP	-1	-0.844	-0.925	73.076	-0.012	-0.012	0.000	0.000	0.000	0.000
152	C	538	TRP	0	-0.015	-0.020	71.732	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	539	ASP	-1	-0.907	-0.954	70.142	-0.012	-0.012	0.000	0.000	0.000	0.000
154	C	540	ILE	0	0.013	0.008	65.346	0.000	0.000	0.000	0.000	0.000	0.000
155	C	541	THR	0	0.011	-0.051	66.448	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	542	ILE	0	-0.004	-0.015	67.502	0.000	0.000	0.000	0.000	0.000	0.000
157	C	543	SER	0	-0.032	-0.011	68.106	0.000	0.000	0.000	0.000	0.000	0.000
158	C	544	SER	0	-0.045	-0.018	63.354	0.000	0.000	0.000	0.000	0.000	0.000
159	C	545	LEU	0	-0.031	-0.017	61.618	0.000	0.000	0.000	0.000	0.000	0.000
160	C	546	LEU	0	0.012	0.004	62.488	0.000	0.000	0.000	0.000	0.000	0.000
161	C	547	PRO	0	-0.031	-0.010	63.528	0.000	0.000	0.000	0.000	0.000	0.000
162	C	548	TYR	0	0.039	0.034	54.133	0.000	0.000	0.000	0.000	0.000	0.000
163	C	549	LEU	0	0.024	0.009	58.478	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	550	LYS	1	0.947	0.964	59.310	0.012	0.012	0.000	0.000	0.000	0.000
165	C	551	LYS	1	0.926	0.949	60.330	0.012	0.012	0.000	0.000	0.000	0.000
166	C	552	THR	0	0.002	0.011	54.969	0.000	0.000	0.000	0.000	0.000	0.000
167	C	553	ALA	0	0.002	0.025	54.267	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	554	LEU	0	0.023	0.013	54.031	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	555	PRO	0	0.003	0.010	54.995	0.000	0.000	0.000	0.000	0.000	0.000
170	C	556	THR	0	-0.071	-0.052	50.100	0.000	0.000	0.000	0.000	0.000	0.000
171	C	557	LEU	0	0.026	-0.009	49.692	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	558	TYR	0	-0.054	-0.023	50.861	0.000	0.000	0.000	0.000	0.000	0.000
173	C	559	LYS	1	0.918	0.973	48.818	0.017	0.017	0.000	0.000	0.000	0.000
174	C	560	LEU	0	-0.033	-0.017	45.081	0.000	0.000	0.000	0.000	0.000	0.000
175	C	561	GLU	-1	-0.970	-0.983	46.781	-0.019	-0.019	0.000	0.000	0.000	0.000
176	C	562	ASP	-1	-0.825	-0.922	46.022	-0.027	-0.027	0.000	0.000	0.000	0.000
177	C	563	ASN	0	0.009	-0.023	48.984	0.000	0.000	0.000	0.000	0.000	0.000
178	C	564	THR	0	0.019	0.024	48.380	0.001	0.001	0.000	0.000	0.000	0.000
179	C	565	ILE	0	0.013	0.008	45.828	0.000	0.000	0.000	0.000	0.000	0.000
180	C	566	LEU	0	-0.029	-0.014	50.170	0.000	0.000	0.000	0.000	0.000	0.000
181	C	567	VAL	0	0.008	0.008	53.734	0.000	0.000	0.000	0.000	0.000	0.000
182	C	568	ALA	0	-0.013	0.003	51.120	0.000	0.000	0.000	0.000	0.000	0.000
183	C	569	LEU	0	-0.040	-0.014	53.039	0.000	0.000	0.000	0.000	0.000	0.000
184	C	570	ILE	0	0.038	0.005	54.393	0.000	0.000	0.000	0.000	0.000	0.000
185	C	571	ARG	1	0.882	0.948	53.373	0.026	0.026	0.000	0.000	0.000	0.000
186	C	572	TYR	0	-0.022	-0.023	54.136	0.000	0.000	0.000	0.000	0.000	0.000
187	C	573	ILE	0	-0.005	-0.013	56.271	0.000	0.000	0.000	0.000	0.000	0.000
188	C	574	VAL	0	0.002	-0.001	59.048	0.000	0.000	0.000	0.000	0.000	0.000
189	C	575	HIS	0	-0.025	-0.014	59.231	0.001	0.001	0.000	0.000	0.000	0.000
190	C	576	ASP	-1	-0.806	-0.901	55.442	-0.025	-0.025	0.000	0.000	0.000	0.000
191	C	577	LEU	0	-0.058	-0.006	58.277	0.000	0.000	0.000	0.000	0.000	0.000
192	C	578	VAL	0	-0.002	-0.018	60.291	0.000	0.000	0.000	0.000	0.000	0.000
193	C	579	ILE	0	0.007	0.002	63.818	0.000	0.000	0.000	0.000	0.000	0.000
194	C	580	ASP	-1	-0.891	-0.937	61.239	-0.022	-0.022	0.000	0.000	0.000	0.000
195	C	581	ASN	0	-0.042	-0.009	63.321	0.001	0.001	0.000	0.000	0.000	0.000
196	C	582	ILE	0	0.002	-0.021	64.682	0.000	0.000	0.000	0.000	0.000	0.000
197	C	583	LEU	0	-0.006	0.005	65.673	0.000	0.000	0.000	0.000	0.000	0.000
198	C	584	HIS	0	-0.057	-0.023	63.349	0.000	0.000	0.000	0.000	0.000	0.000
199	C	585	TRP	0	-0.080	-0.027	67.667	0.000	0.000	0.000	0.000	0.000	0.000
200	C	586	ARG	1	0.923	0.961	70.679	0.015	0.015	0.000	0.000	0.000	0.000
201	C	587	VAL	0	-0.030	-0.029	73.062	0.000	0.000	0.000	0.000	0.000	0.000
202	C	588	ILE	0	-0.009	-0.008	72.584	0.000	0.000	0.000	0.000	0.000	0.000
203	C	589	SER	0	-0.008	0.007	76.567	0.000	0.000	0.000	0.000	0.000	0.000
204	C	590	GLU	-1	-0.807	-0.912	79.387	-0.011	-0.011	0.000	0.000	0.000	0.000
205	C	591	LYS	1	0.932	0.991	80.683	0.011	0.011	0.000	0.000	0.000	0.000
206	C	592	SER	0	-0.002	-0.006	76.056	0.000	0.000	0.000	0.000	0.000	0.000
207	C	593	SER	0	-0.052	-0.030	76.224	0.000	0.000	0.000	0.000	0.000	0.000
208	C	594	GLU	-1	-0.903	-0.961	76.762	-0.011	-0.011	0.000	0.000	0.000	0.000
209	C	595	ASN	0	-0.019	-0.013	75.578	0.000	0.000	0.000	0.000	0.000	0.000
210	C	596	LEU	0	-0.027	-0.024	70.992	0.000	0.000	0.000	0.000	0.000	0.000
211	C	597	SER	0	-0.008	0.008	72.475	0.000	0.000	0.000	0.000	0.000	0.000
212	C	598	GLU	-1	-0.907	-0.968	73.982	-0.011	-0.011	0.000	0.000	0.000	0.000
213	C	599	PHE	0	-0.040	-0.028	65.849	0.000	0.000	0.000	0.000	0.000	0.000
214	C	600	ILE	0	-0.008	0.007	68.940	0.000	0.000	0.000	0.000	0.000	0.000
215	C	601	MET	0	-0.003	0.017	69.528	0.000	0.000	0.000	0.000	0.000	0.000
216	C	602	LEU	0	-0.034	-0.015	70.190	0.000	0.000	0.000	0.000	0.000	0.000
217	C	603	LEU	0	-0.013	-0.007	63.604	0.000	0.000	0.000	0.000	0.000	0.000
218	C	604	LEU	0	-0.004	-0.015	65.849	0.000	0.000	0.000	0.000	0.000	0.000
219	C	605	SER	0	-0.032	-0.007	66.598	0.000	0.000	0.000	0.000	0.000	0.000
220	C	606	GLY	0	-0.037	-0.026	64.713	0.000	0.000	0.000	0.000	0.000	0.000
221	C	607	LEU	0	-0.018	-0.010	60.506	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	608	GLU	-1	-0.963	-0.975	62.709	-0.013	-0.013	0.000	0.000	0.000	0.000
223	C	609	ILE	0	-0.025	-0.024	58.067	0.000	0.000	0.000	0.000	0.000	0.000
224	C	610	PRO	0	0.067	0.030	61.374	0.000	0.000	0.000	0.000	0.000	0.000
225	C	611	ARG	1	0.917	0.971	54.819	0.016	0.016	0.000	0.000	0.000	0.000
226	C	612	LEU	0	-0.026	-0.019	55.884	0.000	0.000	0.000	0.000	0.000	0.000
227	C	613	ASN	0	0.022	0.005	59.615	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	614	LEU	0	0.008	0.007	60.451	0.000	0.000	0.000	0.000	0.000	0.000
229	C	615	ILE	0	-0.050	-0.018	56.183	0.000	0.000	0.000	0.000	0.000	0.000
230	C	616	GLU	-1	-0.896	-0.950	59.135	-0.019	-0.019	0.000	0.000	0.000	0.000
231	C	617	THR	0	0.061	0.019	56.029	0.000	0.000	0.000	0.000	0.000	0.000
232	C	618	TYR	0	-0.003	0.016	58.815	0.000	0.000	0.000	0.000	0.000	0.000
233	C	619	ARG	1	0.913	0.953	60.288	0.016	0.016	0.000	0.000	0.000	0.000
234	C	620	HIS	0	0.055	0.025	62.574	0.000	0.000	0.000	0.000	0.000	0.000
235	C	621	SER	0	-0.015	-0.006	60.386	0.000	0.000	0.000	0.000	0.000	0.000
236	C	622	ARG	1	0.899	0.949	63.114	0.015	0.015	0.000	0.000	0.000	0.000
237	C	623	GLU	-1	-0.892	-0.947	65.828	-0.014	-0.014	0.000	0.000	0.000	0.000
238	C	624	LYS	1	0.839	0.943	65.038	0.018	0.018	0.000	0.000	0.000	0.000
239	C	625	LEU	0	0.031	0.010	65.228	0.000	0.000	0.000	0.000	0.000	0.000
240	C	626	GLY	0	0.017	0.005	68.377	0.000	0.000	0.000	0.000	0.000	0.000
241	C	627	ILE	0	-0.028	-0.022	71.041	0.001	0.001	0.000	0.000	0.000	0.000
242	C	628	LEU	0	-0.013	-0.003	69.084	0.000	0.000	0.000	0.000	0.000	0.000
243	C	629	SER	0	-0.032	-0.032	72.175	0.000	0.000	0.000	0.000	0.000	0.000
244	C	630	LYS	1	0.871	0.928	74.116	0.013	0.013	0.000	0.000	0.000	0.000
245	C	631	ILE	0	-0.007	-0.002	73.284	0.000	0.000	0.000	0.000	0.000	0.000
246	C	632	LEU	0	-0.070	-0.040	72.482	0.000	0.000	0.000	0.000	0.000	0.000
247	C	633	THR	0	-0.002	0.011	76.848	0.000	0.000	0.000	0.000	0.000	0.000
248	C	634	ALA	0	0.027	0.037	80.241	0.000	0.000	0.000	0.000	0.000	0.000
249	C	635	HIS	0	0.003	-0.008	82.027	0.000	0.000	0.000	0.000	0.000	0.000
250	C	636	LEU	0	0.021	-0.006	82.212	0.000	0.000	0.000	0.000	0.000	0.000
251	C	637	LYS	1	0.911	0.958	83.958	0.010	0.010	0.000	0.000	0.000	0.000
252	C	638	ASP	-1	-0.819	-0.923	83.281	-0.010	-0.010	0.000	0.000	0.000	0.000
253	C	639	ILE	0	-0.042	-0.009	78.577	0.000	0.000	0.000	0.000	0.000	0.000
254	C	640	LEU	0	0.000	-0.006	80.143	0.000	0.000	0.000	0.000	0.000	0.000
255	C	641	GLU	-1	-0.928	-0.963	81.902	-0.010	-0.010	0.000	0.000	0.000	0.000
256	C	642	MET	0	0.011	0.016	78.140	0.000	0.000	0.000	0.000	0.000	0.000
257	C	643	PHE	0	-0.063	-0.030	75.379	0.000	0.000	0.000	0.000	0.000	0.000
258	C	644	TYR	0	-0.111	-0.142	78.169	0.000	0.000	0.000	0.000	0.000	0.000
259	C	645	GLU	-1	-0.999	-0.986	79.782	-0.011	-0.011	0.000	0.000	0.000	0.000
260	C	646	GLY	0	-0.022	-0.012	75.900	0.000	0.000	0.000	0.000	0.000	0.000
261	C	647	GLU	-1	-0.820	-0.909	74.133	-0.013	-0.013	0.000	0.000	0.000	0.000
262	C	648	PHE	0	-0.035	-0.028	72.584	0.000	0.000	0.000	0.000	0.000	0.000
263	C	649	PHE	0	-0.009	0.000	66.938	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	650	LEU	0	-0.022	-0.014	65.681	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	651	PHE	0	-0.038	-0.009	66.795	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	652	GLU	-1	-0.825	-0.920	65.166	-0.019	-0.019	0.000	0.000	0.000	0.000
267	C	653	THR	0	0.027	-0.001	68.191	0.000	0.000	0.000	0.000	0.000	0.000
268	C	654	ASP	-1	-0.859	-0.918	68.210	-0.018	-0.018	0.000	0.000	0.000	0.000
269	C	655	GLU	-1	-0.784	-0.878	66.751	-0.018	-0.018	0.000	0.000	0.000	0.000
270	C	656	ILE	0	-0.009	0.007	69.742	0.000	0.000	0.000	0.000	0.000	0.000
271	C	657	VAL	0	-0.005	-0.007	73.263	0.000	0.000	0.000	0.000	0.000	0.000
272	C	658	GLN	0	-0.001	-0.009	68.432	0.000	0.000	0.000	0.000	0.000	0.000
273	C	659	TRP	0	0.014	-0.017	68.848	0.000	0.000	0.000	0.000	0.000	0.000
274	C	660	ILE	0	0.018	0.010	74.173	0.000	0.000	0.000	0.000	0.000	0.000
275	C	661	ILE	0	-0.070	-0.055	75.081	0.000	0.000	0.000	0.000	0.000	0.000
276	C	662	LEU	0	-0.045	-0.012	71.444	0.000	0.000	0.000	0.000	0.000	0.000
277	C	663	LEU	0	-0.013	0.006	75.617	0.000	0.000	0.000	0.000	0.000	0.000
278	C	664	PHE	0	0.008	0.019	78.810	0.001	0.001	0.000	0.000	0.000	0.000
279	C	665	ALA	0	0.011	0.004	81.541	0.000	0.000	0.000	0.000	0.000	0.000
280	C	666	ASP	-1	-0.924	-0.980	83.185	-0.012	-0.012	0.000	0.000	0.000	0.000
281	C	667	THR	0	0.010	0.000	84.573	0.000	0.000	0.000	0.000	0.000	0.000
282	C	668	PRO	0	0.024	-0.005	86.685	0.000	0.000	0.000	0.000	0.000	0.000
283	C	669	THR	0	0.065	0.028	86.737	0.000	0.000	0.000	0.000	0.000	0.000
284	C	670	ARG	1	0.867	0.969	79.608	0.013	0.013	0.000	0.000	0.000	0.000
285	C	671	ARG	1	0.904	0.954	82.839	0.012	0.012	0.000	0.000	0.000	0.000
286	C	672	ASP	-1	-0.865	-0.916	83.395	-0.012	-0.012	0.000	0.000	0.000	0.000
287	C	673	CYS	0	-0.023	-0.004	82.550	0.000	0.000	0.000	0.000	0.000	0.000
288	C	674	ILE	0	-0.020	-0.016	77.994	0.000	0.000	0.000	0.000	0.000	0.000
289	C	675	ASP	-1	-0.920	-0.977	79.319	-0.014	-0.014	0.000	0.000	0.000	0.000
290	C	676	GLU	-1	-0.890	-0.867	80.858	-0.012	-0.012	0.000	0.000	0.000	0.000
291	C	677	ILE	0	-0.015	-0.008	76.098	0.000	0.000	0.000	0.000	0.000	0.000
292	C	678	ARG	1	0.830	0.890	71.796	0.016	0.016	0.000	0.000	0.000	0.000
293	C	679	ARG	1	0.930	0.980	76.726	0.012	0.012	0.000	0.000	0.000	0.000
294	C	680	VAL	0	0.018	0.012	78.126	0.000	0.000	0.000	0.000	0.000	0.000
295	C	681	ARG	1	0.804	0.883	70.880	0.016	0.016	0.000	0.000	0.000	0.000
296	C	682	GLU	-1	-0.985	-0.969	74.115	-0.017	-0.017	0.000	0.000	0.000	0.000
297	C	683	GLU	-1	-0.947	-0.982	75.249	-0.013	-0.013	0.000	0.000	0.000	0.000
298	C	684	ALA	0	-0.068	-0.024	74.017	0.000	0.000	0.000	0.000	0.000	0.000
299	C	685	NME	0	-0.023	-0.003	73.710	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:332:ACE )