FMO DATABASE

FMODB ID: LJY49

Calculation Name: 3K8P-C-Xray372

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: 2023-06-19

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	OptH
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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4140552.799405
FMO2-HF: Nuclear repulsion	4019105.467745
FMO2-HF: Total energy	-121447.33166
FMO2-MP2: Total energy	-121805.530226

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:333:ASN)

Summations of interaction energy for fragment #1(C:333:ASN)

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.
-14.43	-6.764	1.395	-4.003	-5.058	0.003

Interaction energy analysis for fragmet #1(C:333:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.027

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	335	TYR	0	-0.004	-0.001	2.789	-6.245	-2.350	0.591	-2.157	-2.329	0.011
4	C	336	THR	0	-0.012	-0.022	2.387	-5.255	-2.757	0.693	-1.316	-1.875	-0.013
5	C	337	THR	0	0.054	0.033	4.162	-0.079	0.187	0.000	-0.052	-0.214	0.000
6	C	338	LEU	0	0.024	0.022	6.337	-0.362	-0.362	0.000	0.000	0.000	0.000
7	C	339	LYS	1	0.970	0.973	7.197	-1.466	-1.466	0.000	0.000	0.000	0.000
8	C	340	PHE	0	0.040	0.014	8.389	-0.145	-0.145	0.000	0.000	0.000	0.000
9	C	341	GLU	-1	-0.862	-0.945	10.249	0.987	0.987	0.000	0.000	0.000	0.000
10	C	342	SER	0	-0.036	-0.006	11.895	-0.171	-0.171	0.000	0.000	0.000	0.000
11	C	343	MET	0	-0.032	0.000	12.947	-0.125	-0.125	0.000	0.000	0.000	0.000
12	C	344	MET	0	0.043	0.013	14.101	-0.085	-0.085	0.000	0.000	0.000	0.000
13	C	345	GLN	0	-0.024	-0.011	15.720	-0.127	-0.127	0.000	0.000	0.000	0.000
14	C	346	GLN	0	-0.017	-0.005	17.559	-0.102	-0.102	0.000	0.000	0.000	0.000
15	C	347	ARG	1	0.917	0.975	18.349	-0.491	-0.491	0.000	0.000	0.000	0.000
16	C	348	VAL	0	0.018	0.008	20.380	-0.041	-0.041	0.000	0.000	0.000	0.000
17	C	349	ILE	0	-0.021	-0.016	21.093	-0.036	-0.036	0.000	0.000	0.000	0.000
18	C	350	GLN	0	0.057	0.088	23.309	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	351	ILE	0	0.005	-0.002	24.001	-0.022	-0.022	0.000	0.000	0.000	0.000
20	C	352	ARG	1	0.898	0.943	25.076	-0.339	-0.339	0.000	0.000	0.000	0.000
21	C	353	SER	0	-0.069	-0.087	26.988	-0.011	-0.011	0.000	0.000	0.000	0.000
22	C	354	ILE	0	-0.068	-0.013	29.535	-0.010	-0.010	0.000	0.000	0.000	0.000
23	C	355	PRO	0	0.023	0.025	31.829	0.000	0.000	0.000	0.000	0.000	0.000
24	C	356	GLU	-1	-0.792	-0.907	35.335	0.162	0.162	0.000	0.000	0.000	0.000
25	C	357	GLU	-1	-0.931	-0.961	37.420	0.143	0.143	0.000	0.000	0.000	0.000
26	C	358	GLU	-1	-0.804	-0.916	34.890	0.175	0.175	0.000	0.000	0.000	0.000
27	C	359	TYR	0	-0.110	-0.065	31.614	0.004	0.004	0.000	0.000	0.000	0.000
28	C	360	HIS	0	-0.053	-0.029	38.350	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	361	GLU	-1	-0.935	-0.944	41.602	0.114	0.114	0.000	0.000	0.000	0.000
30	C	362	LEU	0	0.003	-0.008	41.616	0.006	0.006	0.000	0.000	0.000	0.000
31	C	363	VAL	0	-0.010	0.012	40.152	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	364	SER	0	-0.034	-0.031	42.815	0.001	0.001	0.000	0.000	0.000	0.000
33	C	365	VAL	0	-0.004	0.006	38.491	0.000	0.000	0.000	0.000	0.000	0.000
34	C	366	GLN	0	0.022	0.010	39.660	0.001	0.001	0.000	0.000	0.000	0.000
35	C	424	PRO	0	-0.043	-0.048	45.664	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	425	ILE	0	-0.007	0.035	40.877	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	426	GLN	0	-0.024	-0.021	43.625	0.001	0.001	0.000	0.000	0.000	0.000
38	C	427	VAL	0	-0.026	0.000	38.113	0.001	0.001	0.000	0.000	0.000	0.000
39	C	428	SER	0	-0.023	-0.073	37.851	-0.006	-0.006	0.000	0.000	0.000	0.000
40	C	429	VAL	0	0.012	0.002	37.554	0.006	0.006	0.000	0.000	0.000	0.000
41	C	430	PHE	0	-0.001	0.011	32.410	0.008	0.008	0.000	0.000	0.000	0.000
42	C	431	VAL	0	-0.007	0.003	32.947	0.015	0.015	0.000	0.000	0.000	0.000
43	C	432	GLN	0	0.026	0.001	32.220	0.005	0.005	0.000	0.000	0.000	0.000
44	C	433	SER	0	-0.041	-0.039	30.931	0.010	0.010	0.000	0.000	0.000	0.000
45	C	434	ALA	0	-0.022	-0.014	28.680	0.020	0.020	0.000	0.000	0.000	0.000
46	C	435	ALA	0	0.028	0.013	27.340	0.023	0.023	0.000	0.000	0.000	0.000
47	C	436	LYS	1	0.941	0.966	26.787	-0.188	-0.188	0.000	0.000	0.000	0.000
48	C	437	VAL	0	-0.017	0.012	22.861	0.024	0.024	0.000	0.000	0.000	0.000
49	C	438	PHE	0	0.007	-0.022	22.257	0.040	0.040	0.000	0.000	0.000	0.000
50	C	439	THR	0	0.007	0.021	21.959	0.013	0.013	0.000	0.000	0.000	0.000
51	C	440	GLU	-1	-0.916	-0.976	20.563	0.369	0.369	0.000	0.000	0.000	0.000
52	C	441	PHE	0	-0.039	-0.023	15.218	0.065	0.065	0.000	0.000	0.000	0.000
53	C	442	GLU	-1	-0.828	-0.914	16.926	0.506	0.506	0.000	0.000	0.000	0.000
54	C	443	GLN	0	0.006	0.015	17.080	0.011	0.011	0.000	0.000	0.000	0.000
55	C	444	GLY	0	-0.005	-0.010	15.730	0.007	0.007	0.000	0.000	0.000	0.000
56	C	445	CYS	0	-0.106	-0.060	12.911	0.129	0.129	0.000	0.000	0.000	0.000
57	C	446	ASP	-1	-0.763	-0.881	12.658	0.418	0.418	0.000	0.000	0.000	0.000
58	C	447	THR	0	-0.113	-0.044	12.943	-0.039	-0.039	0.000	0.000	0.000	0.000
59	C	448	ILE	0	-0.163	-0.115	6.170	0.100	0.100	0.000	0.000	0.000	0.000
60	C	449	GLY	0	-0.031	0.005	9.633	0.062	0.062	0.000	0.000	0.000	0.000
61	C	450	ARG	1	1.061	1.032	10.902	-0.362	-0.362	0.000	0.000	0.000	0.000
62	C	451	SER	0	-0.052	-0.009	10.170	-0.039	-0.039	0.000	0.000	0.000	0.000
63	C	452	LYS	1	0.930	0.950	2.739	-0.907	0.100	0.111	-0.478	-0.640	0.005
64	C	453	VAL	0	0.030	0.014	6.031	0.614	0.614	0.000	0.000	0.000	0.000
65	C	454	GLU	-1	-0.929	-0.973	8.670	0.526	0.526	0.000	0.000	0.000	0.000
66	C	455	SER	0	-0.022	-0.004	5.944	-0.145	-0.145	0.000	0.000	0.000	0.000
67	C	456	ILE	0	-0.001	0.004	7.236	-0.110	-0.110	0.000	0.000	0.000	0.000
68	C	457	TYR	0	-0.061	-0.032	10.080	-0.164	-0.164	0.000	0.000	0.000	0.000
69	C	458	LEU	0	0.058	0.029	12.861	-0.067	-0.067	0.000	0.000	0.000	0.000
70	C	459	TYR	0	0.006	0.008	13.183	-0.036	-0.036	0.000	0.000	0.000	0.000
71	C	460	LYS	1	0.924	0.954	11.759	-1.138	-1.138	0.000	0.000	0.000	0.000
72	C	461	PHE	0	0.041	0.034	15.092	-0.061	-0.061	0.000	0.000	0.000	0.000
73	C	462	ASN	0	0.043	0.003	17.848	-0.071	-0.071	0.000	0.000	0.000	0.000
74	C	463	LEU	0	-0.014	0.006	16.592	-0.045	-0.045	0.000	0.000	0.000	0.000
75	C	464	LEU	0	0.024	0.015	19.003	-0.038	-0.038	0.000	0.000	0.000	0.000
76	C	465	GLN	0	0.051	0.033	20.766	-0.068	-0.068	0.000	0.000	0.000	0.000
77	C	466	THR	0	-0.002	-0.015	22.623	-0.041	-0.041	0.000	0.000	0.000	0.000
78	C	467	ALA	0	-0.055	-0.016	22.587	-0.024	-0.024	0.000	0.000	0.000	0.000
79	C	468	PHE	0	0.040	0.010	24.468	-0.024	-0.024	0.000	0.000	0.000	0.000
80	C	469	PHE	0	0.033	0.014	26.534	-0.021	-0.021	0.000	0.000	0.000	0.000
81	C	470	ALA	0	-0.016	-0.004	27.570	-0.019	-0.019	0.000	0.000	0.000	0.000
82	C	471	MET	0	-0.040	-0.026	26.691	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	472	VAL	0	0.009	-0.001	30.093	-0.013	-0.013	0.000	0.000	0.000	0.000
84	C	473	SER	0	-0.061	-0.043	32.337	-0.017	-0.017	0.000	0.000	0.000	0.000
85	C	474	GLU	-1	-0.968	-0.974	33.271	0.161	0.161	0.000	0.000	0.000	0.000
86	C	475	LYS	1	0.810	0.917	33.547	-0.188	-0.188	0.000	0.000	0.000	0.000
87	C	476	VAL	0	-0.012	0.005	36.309	-0.007	-0.007	0.000	0.000	0.000	0.000
88	C	477	ASN	0	0.028	0.010	38.599	-0.002	-0.002	0.000	0.000	0.000	0.000
89	C	478	ASP	-1	-0.838	-0.893	42.144	0.101	0.101	0.000	0.000	0.000	0.000
90	C	479	TRP	0	0.058	0.002	40.050	0.004	0.004	0.000	0.000	0.000	0.000
91	C	480	THR	0	-0.079	-0.055	40.030	0.003	0.003	0.000	0.000	0.000	0.000
92	C	481	GLN	0	0.021	0.005	40.433	-0.007	-0.007	0.000	0.000	0.000	0.000
93	C	482	LEU	0	0.061	0.055	34.130	0.004	0.004	0.000	0.000	0.000	0.000
94	C	483	TYR	0	-0.008	0.002	36.431	0.005	0.005	0.000	0.000	0.000	0.000
95	C	484	LYS	1	0.956	0.970	37.175	-0.101	-0.101	0.000	0.000	0.000	0.000
96	C	485	ASP	-1	-0.762	-0.848	35.778	0.145	0.145	0.000	0.000	0.000	0.000
97	C	486	VAL	0	-0.026	-0.039	31.164	0.009	0.009	0.000	0.000	0.000	0.000
98	C	487	ARG	1	0.928	0.980	32.822	-0.108	-0.108	0.000	0.000	0.000	0.000
99	C	488	TYR	0	0.009	-0.010	34.404	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	489	LEU	0	-0.002	0.004	29.298	0.005	0.005	0.000	0.000	0.000	0.000
101	C	490	TYR	0	-0.035	-0.011	29.645	0.005	0.005	0.000	0.000	0.000	0.000
102	C	491	THR	0	-0.052	-0.016	30.869	-0.008	-0.008	0.000	0.000	0.000	0.000
103	C	492	GLU	-1	-0.960	-0.968	30.862	0.168	0.168	0.000	0.000	0.000	0.000
104	C	493	ASN	0	0.040	0.013	24.800	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	494	PRO	0	0.041	0.022	28.281	0.013	0.013	0.000	0.000	0.000	0.000
106	C	495	LYS	1	0.910	0.942	21.783	-0.261	-0.261	0.000	0.000	0.000	0.000
107	C	496	LEU	0	-0.050	-0.012	23.981	0.028	0.028	0.000	0.000	0.000	0.000
108	C	497	LEU	0	0.038	0.006	24.451	-0.014	-0.014	0.000	0.000	0.000	0.000
109	C	498	GLN	0	0.012	0.017	23.252	-0.023	-0.023	0.000	0.000	0.000	0.000
110	C	499	LEU	0	0.005	-0.011	25.362	-0.016	-0.016	0.000	0.000	0.000	0.000
111	C	500	MET	0	0.016	0.016	28.102	-0.017	-0.017	0.000	0.000	0.000	0.000
112	C	501	GLU	-1	-0.965	-0.980	27.102	0.170	0.170	0.000	0.000	0.000	0.000
113	C	502	LEU	0	-0.103	-0.046	26.288	-0.011	-0.011	0.000	0.000	0.000	0.000
114	C	503	ASN	0	0.017	0.001	30.327	-0.011	-0.011	0.000	0.000	0.000	0.000
115	C	504	SER	0	-0.018	0.002	33.177	-0.012	-0.012	0.000	0.000	0.000	0.000
116	C	505	ARG	1	1.015	1.008	27.666	-0.190	-0.190	0.000	0.000	0.000	0.000
117	C	506	ARG	1	0.885	0.956	33.510	-0.166	-0.166	0.000	0.000	0.000	0.000
118	C	507	LEU	0	0.024	0.005	35.875	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	508	ASP	-1	-0.889	-0.950	37.498	0.102	0.102	0.000	0.000	0.000	0.000
120	C	509	LEU	0	-0.074	-0.024	37.048	-0.007	-0.007	0.000	0.000	0.000	0.000
121	C	510	ASN	0	0.026	-0.003	39.645	0.000	0.000	0.000	0.000	0.000	0.000
122	C	511	LEU	0	0.034	0.023	42.216	-0.006	-0.006	0.000	0.000	0.000	0.000
123	C	512	ASN	0	-0.009	-0.009	40.649	-0.010	-0.010	0.000	0.000	0.000	0.000
124	C	513	LEU	0	-0.050	-0.014	42.025	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	514	ILE	0	0.011	0.004	45.422	-0.004	-0.004	0.000	0.000	0.000	0.000
126	C	515	LYS	1	0.936	0.969	45.463	-0.076	-0.076	0.000	0.000	0.000	0.000
127	C	516	LYS	1	0.965	0.990	46.569	-0.079	-0.079	0.000	0.000	0.000	0.000
128	C	517	THR	0	-0.056	-0.036	49.143	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	518	ILE	0	0.009	0.000	51.659	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	519	TYR	0	0.016	0.013	51.666	-0.003	-0.003	0.000	0.000	0.000	0.000
131	C	520	LYS	1	0.869	0.936	53.348	-0.055	-0.055	0.000	0.000	0.000	0.000
132	C	521	LEU	0	-0.006	0.008	55.015	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	522	VAL	0	0.038	0.016	57.060	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	523	ASN	0	0.016	-0.008	55.056	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	524	ASP	-1	-0.859	-0.918	58.808	0.046	0.046	0.000	0.000	0.000	0.000
136	C	525	GLN	0	0.024	0.047	60.783	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	526	LEU	0	0.001	0.000	60.635	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	527	GLN	0	-0.102	-0.047	62.214	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	528	GLU	-1	-0.831	-0.915	64.188	0.033	0.033	0.000	0.000	0.000	0.000
140	C	529	LEU	0	-0.061	-0.041	66.609	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	530	LYS	1	0.878	0.951	63.477	-0.033	-0.033	0.000	0.000	0.000	0.000
142	C	531	ASP	-1	-0.882	-0.938	66.935	0.030	0.030	0.000	0.000	0.000	0.000
143	C	532	ASN	0	-0.079	-0.026	69.714	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	533	GLU	-1	-0.813	-0.904	72.407	0.025	0.025	0.000	0.000	0.000	0.000
145	C	534	ARG	1	0.916	0.951	74.046	-0.023	-0.023	0.000	0.000	0.000	0.000
146	C	535	THR	0	-0.084	-0.062	75.637	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	536	PRO	0	0.023	0.053	70.885	0.000	0.000	0.000	0.000	0.000	0.000
148	C	537	ASP	-1	-0.844	-0.925	68.772	0.038	0.038	0.000	0.000	0.000	0.000
149	C	538	TRP	0	-0.018	-0.021	67.350	0.002	0.002	0.000	0.000	0.000	0.000
150	C	539	ASP	-1	-0.906	-0.953	66.211	0.044	0.044	0.000	0.000	0.000	0.000
151	C	540	ILE	0	0.013	0.007	61.067	0.002	0.002	0.000	0.000	0.000	0.000
152	C	541	THR	0	0.012	-0.050	62.399	0.003	0.003	0.000	0.000	0.000	0.000
153	C	542	ILE	0	-0.007	-0.017	63.614	0.002	0.002	0.000	0.000	0.000	0.000
154	C	543	SER	0	-0.032	-0.011	64.423	0.001	0.001	0.000	0.000	0.000	0.000
155	C	544	SER	0	-0.045	-0.017	59.424	0.002	0.002	0.000	0.000	0.000	0.000
156	C	545	LEU	0	-0.030	-0.016	57.589	0.003	0.003	0.000	0.000	0.000	0.000
157	C	546	LEU	0	0.016	0.005	58.713	0.002	0.002	0.000	0.000	0.000	0.000
158	C	547	PRO	0	-0.035	-0.011	60.027	0.002	0.002	0.000	0.000	0.000	0.000
159	C	548	TYR	0	0.041	0.035	50.417	0.003	0.003	0.000	0.000	0.000	0.000
160	C	549	LEU	0	0.024	0.009	54.705	0.003	0.003	0.000	0.000	0.000	0.000
161	C	550	LYS	1	0.944	0.963	55.988	-0.045	-0.045	0.000	0.000	0.000	0.000
162	C	551	LYS	1	0.927	0.950	57.348	-0.055	-0.055	0.000	0.000	0.000	0.000
163	C	552	THR	0	-0.001	0.010	51.662	0.001	0.001	0.000	0.000	0.000	0.000
164	C	553	ALA	0	0.003	0.026	50.872	0.003	0.003	0.000	0.000	0.000	0.000
165	C	554	LEU	0	0.027	0.015	50.779	0.003	0.003	0.000	0.000	0.000	0.000
166	C	555	PRO	0	-0.002	0.008	52.006	0.002	0.002	0.000	0.000	0.000	0.000
167	C	556	THR	0	-0.066	-0.051	47.019	0.004	0.004	0.000	0.000	0.000	0.000
168	C	557	LEU	0	0.028	-0.007	46.292	0.004	0.004	0.000	0.000	0.000	0.000
169	C	558	TYR	0	-0.056	-0.024	47.937	0.001	0.001	0.000	0.000	0.000	0.000
170	C	559	LYS	1	0.917	0.972	46.402	-0.092	-0.092	0.000	0.000	0.000	0.000
171	C	560	LEU	0	-0.034	-0.017	42.161	0.004	0.004	0.000	0.000	0.000	0.000
172	C	561	GLU	-1	-0.970	-0.985	44.188	0.098	0.098	0.000	0.000	0.000	0.000
173	C	562	ASP	-1	-0.828	-0.922	42.896	0.089	0.089	0.000	0.000	0.000	0.000
174	C	563	ASN	0	0.015	-0.020	46.102	0.001	0.001	0.000	0.000	0.000	0.000
175	C	564	THR	0	0.016	0.023	44.750	-0.005	-0.005	0.000	0.000	0.000	0.000
176	C	565	ILE	0	0.013	0.008	42.468	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	566	LEU	0	-0.030	-0.014	46.570	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	567	VAL	0	0.008	0.008	50.164	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	568	ALA	0	-0.012	0.004	47.064	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	569	LEU	0	-0.039	-0.014	48.957	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	570	ILE	0	0.035	0.004	50.321	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	571	ARG	1	0.882	0.948	48.746	-0.056	-0.056	0.000	0.000	0.000	0.000
183	C	572	TYR	0	-0.022	-0.024	49.442	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	573	ILE	0	0.000	-0.011	51.720	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	574	VAL	0	-0.002	-0.003	54.586	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	575	HIS	0	-0.022	-0.014	54.475	-0.003	-0.003	0.000	0.000	0.000	0.000
187	C	576	ASP	-1	-0.807	-0.902	50.542	0.050	0.050	0.000	0.000	0.000	0.000
188	C	577	LEU	0	-0.057	-0.006	53.623	0.000	0.000	0.000	0.000	0.000	0.000
189	C	578	VAL	0	-0.005	-0.018	55.416	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	579	ILE	0	0.011	0.004	59.007	-0.002	-0.002	0.000	0.000	0.000	0.000
191	C	580	ASP	-1	-0.889	-0.937	55.888	0.036	0.036	0.000	0.000	0.000	0.000
192	C	581	ASN	0	-0.044	-0.010	58.259	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	582	ILE	0	-0.002	-0.023	59.501	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	583	LEU	0	-0.002	0.006	60.442	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	584	HIS	0	-0.055	-0.021	57.854	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	585	TRP	0	-0.086	-0.029	62.167	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	586	ARG	1	0.927	0.962	65.236	-0.022	-0.022	0.000	0.000	0.000	0.000
198	C	587	VAL	0	-0.031	-0.030	67.453	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	588	ILE	0	-0.006	-0.006	67.377	0.001	0.001	0.000	0.000	0.000	0.000
200	C	589	SER	0	-0.010	0.008	71.286	0.000	0.000	0.000	0.000	0.000	0.000
201	C	590	GLU	-1	-0.806	-0.912	74.301	0.021	0.021	0.000	0.000	0.000	0.000
202	C	591	LYS	1	0.931	0.990	75.857	-0.026	-0.026	0.000	0.000	0.000	0.000
203	C	592	SER	0	-0.004	-0.007	71.009	0.001	0.001	0.000	0.000	0.000	0.000
204	C	593	SER	0	-0.050	-0.029	71.360	0.001	0.001	0.000	0.000	0.000	0.000
205	C	594	GLU	-1	-0.906	-0.963	72.006	0.025	0.025	0.000	0.000	0.000	0.000
206	C	595	ASN	0	-0.020	-0.013	70.898	0.001	0.001	0.000	0.000	0.000	0.000
207	C	596	LEU	0	-0.027	-0.023	66.177	0.002	0.002	0.000	0.000	0.000	0.000
208	C	597	SER	0	-0.005	0.009	67.900	0.001	0.001	0.000	0.000	0.000	0.000
209	C	598	GLU	-1	-0.910	-0.969	69.619	0.031	0.031	0.000	0.000	0.000	0.000
210	C	599	PHE	0	-0.041	-0.028	61.407	0.002	0.002	0.000	0.000	0.000	0.000
211	C	600	ILE	0	-0.009	0.007	64.430	0.002	0.002	0.000	0.000	0.000	0.000
212	C	601	MET	0	0.001	0.018	65.367	0.001	0.001	0.000	0.000	0.000	0.000
213	C	602	LEU	0	-0.034	-0.014	66.246	0.001	0.001	0.000	0.000	0.000	0.000
214	C	603	LEU	0	-0.014	-0.008	59.423	0.002	0.002	0.000	0.000	0.000	0.000
215	C	604	LEU	0	-0.001	-0.014	61.942	0.002	0.002	0.000	0.000	0.000	0.000
216	C	605	SER	0	-0.032	-0.008	62.892	0.002	0.002	0.000	0.000	0.000	0.000
217	C	606	GLY	0	-0.040	-0.028	61.034	0.001	0.001	0.000	0.000	0.000	0.000
218	C	607	LEU	0	-0.018	-0.010	56.638	0.003	0.003	0.000	0.000	0.000	0.000
219	C	608	GLU	-1	-0.963	-0.975	59.087	0.043	0.043	0.000	0.000	0.000	0.000
220	C	609	ILE	0	-0.024	-0.023	54.765	0.002	0.002	0.000	0.000	0.000	0.000
221	C	610	PRO	0	0.069	0.031	58.217	0.000	0.000	0.000	0.000	0.000	0.000
222	C	611	ARG	1	0.915	0.969	52.298	-0.066	-0.066	0.000	0.000	0.000	0.000
223	C	612	LEU	0	-0.024	-0.018	52.730	0.001	0.001	0.000	0.000	0.000	0.000
224	C	613	ASN	0	0.024	0.005	56.476	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	614	LEU	0	0.001	0.005	57.511	-0.002	-0.002	0.000	0.000	0.000	0.000
226	C	615	ILE	0	-0.046	-0.016	52.641	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	616	GLU	-1	-0.896	-0.950	55.643	0.038	0.038	0.000	0.000	0.000	0.000
228	C	617	THR	0	0.060	0.019	52.040	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	618	TYR	0	-0.004	0.015	55.147	0.000	0.000	0.000	0.000	0.000	0.000
230	C	619	ARG	1	0.915	0.954	56.473	-0.040	-0.040	0.000	0.000	0.000	0.000
231	C	620	HIS	0	0.054	0.024	58.424	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	621	SER	0	-0.014	-0.005	56.174	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	622	ARG	1	0.904	0.952	58.885	-0.044	-0.044	0.000	0.000	0.000	0.000
234	C	623	GLU	-1	-0.899	-0.949	61.771	0.034	0.034	0.000	0.000	0.000	0.000
235	C	624	LYS	1	0.840	0.943	60.231	-0.033	-0.033	0.000	0.000	0.000	0.000
236	C	625	LEU	0	0.033	0.011	60.866	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	626	GLY	0	0.015	0.004	63.965	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	627	ILE	0	-0.029	-0.022	66.676	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	628	LEU	0	-0.012	-0.003	64.258	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	629	SER	0	-0.034	-0.034	67.515	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	630	LYS	1	0.871	0.928	69.609	-0.028	-0.028	0.000	0.000	0.000	0.000
242	C	631	ILE	0	-0.010	-0.003	68.465	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	632	LEU	0	-0.059	-0.037	67.697	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	633	THR	0	-0.009	0.008	72.018	0.000	0.000	0.000	0.000	0.000	0.000
245	C	634	ALA	0	0.025	0.037	75.447	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	635	HIS	0	0.003	-0.007	77.251	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	636	LEU	0	0.023	-0.005	76.964	0.000	0.000	0.000	0.000	0.000	0.000
248	C	637	LYS	1	0.911	0.959	78.931	-0.017	-0.017	0.000	0.000	0.000	0.000
249	C	638	ASP	-1	-0.821	-0.924	78.617	0.020	0.020	0.000	0.000	0.000	0.000
250	C	639	ILE	0	-0.040	-0.008	73.610	0.000	0.000	0.000	0.000	0.000	0.000
251	C	640	LEU	0	-0.001	-0.006	75.273	0.000	0.000	0.000	0.000	0.000	0.000
252	C	641	GLU	-1	-0.927	-0.963	77.069	0.018	0.018	0.000	0.000	0.000	0.000
253	C	642	MET	0	0.010	0.016	73.515	0.001	0.001	0.000	0.000	0.000	0.000
254	C	643	PHE	0	-0.062	-0.030	70.413	0.001	0.001	0.000	0.000	0.000	0.000
255	C	644	TYR	0	-0.113	-0.143	73.481	0.000	0.000	0.000	0.000	0.000	0.000
256	C	645	GLU	-1	-0.998	-0.985	75.357	0.020	0.020	0.000	0.000	0.000	0.000
257	C	646	GLY	0	-0.022	-0.012	71.353	0.001	0.001	0.000	0.000	0.000	0.000
258	C	647	GLU	-1	-0.820	-0.909	69.671	0.026	0.026	0.000	0.000	0.000	0.000
259	C	648	PHE	0	-0.029	-0.024	67.898	0.001	0.001	0.000	0.000	0.000	0.000
260	C	649	PHE	0	-0.013	-0.003	62.632	0.000	0.000	0.000	0.000	0.000	0.000
261	C	650	LEU	0	-0.021	-0.014	61.199	0.000	0.000	0.000	0.000	0.000	0.000
262	C	651	PHE	0	-0.040	-0.009	62.041	0.002	0.002	0.000	0.000	0.000	0.000
263	C	652	GLU	-1	-0.828	-0.921	60.144	0.025	0.025	0.000	0.000	0.000	0.000
264	C	653	THR	0	0.023	-0.002	63.092	0.000	0.000	0.000	0.000	0.000	0.000
265	C	654	ASP	-1	-0.856	-0.917	62.818	0.019	0.019	0.000	0.000	0.000	0.000
266	C	655	GLU	-1	-0.786	-0.879	61.685	0.031	0.031	0.000	0.000	0.000	0.000
267	C	656	ILE	0	-0.009	0.007	64.464	0.000	0.000	0.000	0.000	0.000	0.000
268	C	657	VAL	0	-0.004	-0.006	68.063	0.000	0.000	0.000	0.000	0.000	0.000
269	C	658	GLN	0	-0.001	-0.009	62.905	0.001	0.001	0.000	0.000	0.000	0.000
270	C	659	TRP	0	0.017	-0.016	63.820	0.000	0.000	0.000	0.000	0.000	0.000
271	C	660	ILE	0	0.016	0.009	68.913	0.000	0.000	0.000	0.000	0.000	0.000
272	C	661	ILE	0	-0.069	-0.055	69.510	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	662	LEU	0	-0.045	-0.013	66.039	0.000	0.000	0.000	0.000	0.000	0.000
274	C	663	LEU	0	-0.013	0.005	70.544	0.000	0.000	0.000	0.000	0.000	0.000
275	C	664	PHE	0	0.007	0.019	73.536	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	665	ALA	0	0.010	0.005	76.053	0.000	0.000	0.000	0.000	0.000	0.000
277	C	666	ASP	-1	-0.922	-0.980	77.519	0.014	0.014	0.000	0.000	0.000	0.000
278	C	667	THR	0	0.009	0.001	78.966	0.000	0.000	0.000	0.000	0.000	0.000
279	C	668	PRO	0	0.025	-0.005	81.143	0.000	0.000	0.000	0.000	0.000	0.000
280	C	669	THR	0	0.066	0.028	81.431	0.000	0.000	0.000	0.000	0.000	0.000
281	C	670	ARG	1	0.865	0.969	74.016	-0.017	-0.017	0.000	0.000	0.000	0.000
282	C	671	ARG	1	0.903	0.953	77.404	-0.012	-0.012	0.000	0.000	0.000	0.000
283	C	672	ASP	-1	-0.864	-0.915	77.931	0.012	0.012	0.000	0.000	0.000	0.000
284	C	673	CYS	0	-0.019	-0.003	77.342	0.000	0.000	0.000	0.000	0.000	0.000
285	C	674	ILE	0	-0.025	-0.017	72.541	0.000	0.000	0.000	0.000	0.000	0.000
286	C	675	ASP	-1	-0.919	-0.976	73.952	0.013	0.013	0.000	0.000	0.000	0.000
287	C	676	GLU	-1	-0.891	-0.867	75.520	0.014	0.014	0.000	0.000	0.000	0.000
288	C	677	ILE	0	-0.015	-0.009	70.887	0.000	0.000	0.000	0.000	0.000	0.000
289	C	678	ARG	1	0.833	0.890	66.324	-0.017	-0.017	0.000	0.000	0.000	0.000
290	C	679	ARG	1	0.928	0.979	71.471	-0.013	-0.013	0.000	0.000	0.000	0.000
291	C	680	VAL	0	0.019	0.012	73.197	0.000	0.000	0.000	0.000	0.000	0.000
292	C	681	ARG	1	0.807	0.885	65.864	-0.022	-0.022	0.000	0.000	0.000	0.000
293	C	682	GLU	-1	-0.986	-0.969	68.867	0.013	0.013	0.000	0.000	0.000	0.000
294	C	683	GLU	-1	-0.952	-0.976	70.185	0.011	0.011	0.000	0.000	0.000	0.000
295	C	684	ALA	0	-0.085	-0.032	68.968	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:333:ASN)