FMO DATABASE

FMODB ID: 9GZ92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4141904.10771
FMO2-HF: Nuclear repulsion	4020454.667676
FMO2-HF: Total energy	-121449.440034
FMO2-MP2: Total energy	-121807.633783

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.
-12.282	-5.662	2.463	-3.945	-5.138	-0.004

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 : -0.019 / 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	0.009	0.007	2.708	-5.684	-1.631	0.579	-2.230	-2.402	0.010
4	C	336	THR	0	0.009	-0.009	2.299	-5.540	-3.560	1.880	-1.569	-2.292	-0.014
5	C	337	THR	0	0.040	0.023	4.104	0.384	0.637	0.000	-0.059	-0.193	0.000
6	C	338	LEU	0	0.026	0.024	6.361	-0.056	-0.056	0.000	0.000	0.000	0.000
7	C	339	LYS	1	0.968	0.975	7.146	-0.877	-0.877	0.000	0.000	0.000	0.000
8	C	340	PHE	0	0.042	0.016	8.320	-0.038	-0.038	0.000	0.000	0.000	0.000
9	C	341	GLU	-1	-0.762	-0.870	10.189	0.490	0.490	0.000	0.000	0.000	0.000
10	C	342	SER	0	-0.049	-0.002	11.808	-0.077	-0.077	0.000	0.000	0.000	0.000
11	C	343	MET	0	-0.024	-0.002	12.970	-0.080	-0.080	0.000	0.000	0.000	0.000
12	C	344	MET	0	0.048	0.019	14.124	-0.035	-0.035	0.000	0.000	0.000	0.000
13	C	345	GLN	0	-0.041	-0.026	15.199	-0.076	-0.076	0.000	0.000	0.000	0.000
14	C	346	GLN	0	-0.015	-0.006	17.466	-0.055	-0.055	0.000	0.000	0.000	0.000
15	C	347	ARG	1	0.902	0.967	18.016	-0.366	-0.366	0.000	0.000	0.000	0.000
16	C	348	VAL	0	0.011	0.002	20.365	-0.027	-0.027	0.000	0.000	0.000	0.000
17	C	349	ILE	0	-0.034	-0.023	20.917	-0.024	-0.024	0.000	0.000	0.000	0.000
18	C	350	GLN	0	0.062	0.056	23.152	0.002	0.002	0.000	0.000	0.000	0.000
19	C	351	ILE	0	0.013	0.001	23.979	-0.012	-0.012	0.000	0.000	0.000	0.000
20	C	352	ARG	1	0.905	0.943	24.478	-0.186	-0.186	0.000	0.000	0.000	0.000
21	C	353	SER	0	-0.051	-0.031	27.051	-0.011	-0.011	0.000	0.000	0.000	0.000
22	C	354	ILE	0	-0.091	-0.023	29.272	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	355	PRO	0	0.032	0.028	31.769	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	356	GLU	-1	-0.747	-0.861	35.272	0.101	0.101	0.000	0.000	0.000	0.000
25	C	357	GLU	-1	-0.900	-0.956	37.353	0.097	0.097	0.000	0.000	0.000	0.000
26	C	358	GLU	-1	-0.818	-0.918	34.689	0.133	0.133	0.000	0.000	0.000	0.000
27	C	359	TYR	0	-0.111	-0.068	31.923	0.005	0.005	0.000	0.000	0.000	0.000
28	C	360	HIS	0	-0.050	-0.036	38.370	-0.006	-0.006	0.000	0.000	0.000	0.000
29	C	361	GLU	-1	-0.937	-0.938	41.567	0.082	0.082	0.000	0.000	0.000	0.000
30	C	362	LEU	0	-0.008	-0.011	41.633	0.005	0.005	0.000	0.000	0.000	0.000
31	C	363	VAL	0	-0.012	0.007	39.879	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	364	SER	0	-0.025	-0.022	42.829	0.001	0.001	0.000	0.000	0.000	0.000
33	C	365	VAL	0	-0.006	0.003	38.473	0.001	0.001	0.000	0.000	0.000	0.000
34	C	366	GLN	0	0.025	0.014	39.770	0.001	0.001	0.000	0.000	0.000	0.000
35	C	424	PRO	0	-0.014	-0.034	45.682	0.000	0.000	0.000	0.000	0.000	0.000
36	C	425	ILE	0	-0.026	0.023	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	426	GLN	0	-0.026	-0.025	43.617	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	427	VAL	0	-0.017	0.000	37.988	0.000	0.000	0.000	0.000	0.000	0.000
39	C	428	SER	0	-0.007	-0.052	37.882	-0.006	-0.006	0.000	0.000	0.000	0.000
40	C	429	VAL	0	0.006	-0.002	37.619	0.006	0.006	0.000	0.000	0.000	0.000
41	C	430	PHE	0	0.002	0.009	32.617	0.007	0.007	0.000	0.000	0.000	0.000
42	C	431	VAL	0	-0.010	0.002	32.963	0.013	0.013	0.000	0.000	0.000	0.000
43	C	432	GLN	0	0.051	0.014	32.235	0.011	0.011	0.000	0.000	0.000	0.000
44	C	433	SER	0	-0.063	-0.053	30.893	0.012	0.012	0.000	0.000	0.000	0.000
45	C	434	ALA	0	-0.009	-0.006	28.702	0.015	0.015	0.000	0.000	0.000	0.000
46	C	435	ALA	0	0.035	0.019	27.355	0.019	0.019	0.000	0.000	0.000	0.000
47	C	436	LYS	1	0.928	0.970	26.762	-0.147	-0.147	0.000	0.000	0.000	0.000
48	C	437	VAL	0	-0.024	0.003	22.819	0.023	0.023	0.000	0.000	0.000	0.000
49	C	438	PHE	0	0.028	-0.009	22.248	0.034	0.034	0.000	0.000	0.000	0.000
50	C	439	THR	0	-0.004	0.008	21.970	0.024	0.024	0.000	0.000	0.000	0.000
51	C	440	GLU	-1	-0.905	-0.964	20.388	0.326	0.326	0.000	0.000	0.000	0.000
52	C	441	PHE	0	-0.015	-0.009	15.454	0.042	0.042	0.000	0.000	0.000	0.000
53	C	442	GLU	-1	-0.751	-0.833	16.925	0.524	0.524	0.000	0.000	0.000	0.000
54	C	443	GLN	0	0.000	0.009	17.090	0.025	0.025	0.000	0.000	0.000	0.000
55	C	444	GLY	0	-0.002	-0.011	15.717	0.011	0.011	0.000	0.000	0.000	0.000
56	C	445	CYS	0	-0.119	-0.070	12.912	0.097	0.097	0.000	0.000	0.000	0.000
57	C	446	ASP	-1	-0.769	-0.890	12.680	0.531	0.531	0.000	0.000	0.000	0.000
58	C	447	THR	0	-0.106	-0.037	12.956	-0.010	-0.010	0.000	0.000	0.000	0.000
59	C	448	ILE	0	-0.162	-0.112	6.499	0.041	0.041	0.000	0.000	0.000	0.000
60	C	449	GLY	0	-0.034	0.001	9.682	0.164	0.164	0.000	0.000	0.000	0.000
61	C	450	ARG	1	1.034	1.027	10.889	-0.619	-0.619	0.000	0.000	0.000	0.000
62	C	451	SER	0	-0.074	-0.022	10.161	0.046	0.046	0.000	0.000	0.000	0.000
63	C	452	LYS	1	0.901	0.935	3.484	-0.528	-0.194	0.004	-0.087	-0.251	0.000
64	C	453	VAL	0	0.040	0.011	6.034	0.511	0.511	0.000	0.000	0.000	0.000
65	C	454	GLU	-1	-0.829	-0.922	8.675	0.851	0.851	0.000	0.000	0.000	0.000
66	C	455	SER	0	-0.032	-0.012	5.798	-0.387	-0.387	0.000	0.000	0.000	0.000
67	C	456	ILE	0	0.007	0.005	7.480	-0.280	-0.280	0.000	0.000	0.000	0.000
68	C	457	TYR	0	-0.071	-0.053	10.178	-0.242	-0.242	0.000	0.000	0.000	0.000
69	C	458	LEU	0	0.043	0.022	12.863	-0.110	-0.110	0.000	0.000	0.000	0.000
70	C	459	TYR	0	0.027	0.015	12.977	-0.076	-0.076	0.000	0.000	0.000	0.000
71	C	460	LYS	1	0.842	0.890	11.830	-0.692	-0.692	0.000	0.000	0.000	0.000
72	C	461	PHE	0	0.028	0.026	15.285	-0.067	-0.067	0.000	0.000	0.000	0.000
73	C	462	ASN	0	0.050	0.005	17.867	-0.054	-0.054	0.000	0.000	0.000	0.000
74	C	463	LEU	0	-0.003	0.014	17.005	-0.047	-0.047	0.000	0.000	0.000	0.000
75	C	464	LEU	0	0.011	0.010	19.009	-0.039	-0.039	0.000	0.000	0.000	0.000
76	C	465	GLN	0	0.045	0.027	20.788	-0.056	-0.056	0.000	0.000	0.000	0.000
77	C	466	THR	0	0.010	-0.005	22.845	-0.031	-0.031	0.000	0.000	0.000	0.000
78	C	467	ALA	0	-0.058	-0.020	22.661	-0.022	-0.022	0.000	0.000	0.000	0.000
79	C	468	PHE	0	0.040	0.009	24.586	-0.018	-0.018	0.000	0.000	0.000	0.000
80	C	469	PHE	0	0.039	0.020	26.556	-0.016	-0.016	0.000	0.000	0.000	0.000
81	C	470	ALA	0	-0.016	-0.001	27.793	-0.014	-0.014	0.000	0.000	0.000	0.000
82	C	471	MET	0	-0.035	-0.022	26.873	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	472	VAL	0	0.010	0.000	30.119	-0.010	-0.010	0.000	0.000	0.000	0.000
84	C	473	SER	0	-0.050	-0.034	32.383	-0.010	-0.010	0.000	0.000	0.000	0.000
85	C	474	GLU	-1	-0.956	-0.969	33.391	0.091	0.091	0.000	0.000	0.000	0.000
86	C	475	LYS	1	0.742	0.870	33.052	-0.113	-0.113	0.000	0.000	0.000	0.000
87	C	476	VAL	0	-0.011	0.002	36.157	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	477	ASN	0	0.008	0.005	38.622	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	478	ASP	-1	-0.773	-0.827	42.168	0.073	0.073	0.000	0.000	0.000	0.000
90	C	479	TRP	0	0.059	0.003	40.171	0.005	0.005	0.000	0.000	0.000	0.000
91	C	480	THR	0	-0.073	-0.064	40.152	0.004	0.004	0.000	0.000	0.000	0.000
92	C	481	GLN	0	0.018	0.002	40.905	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	482	LEU	0	0.060	0.058	34.163	0.005	0.005	0.000	0.000	0.000	0.000
94	C	483	TYR	0	-0.008	0.002	36.450	0.008	0.008	0.000	0.000	0.000	0.000
95	C	484	LYS	1	0.835	0.911	37.194	-0.080	-0.080	0.000	0.000	0.000	0.000
96	C	485	ASP	-1	-0.759	-0.859	35.837	0.116	0.116	0.000	0.000	0.000	0.000
97	C	486	VAL	0	-0.028	-0.043	31.129	0.010	0.010	0.000	0.000	0.000	0.000
98	C	487	ARG	1	0.881	0.945	32.839	-0.093	-0.093	0.000	0.000	0.000	0.000
99	C	488	TYR	0	-0.045	-0.041	34.406	0.000	0.000	0.000	0.000	0.000	0.000
100	C	489	LEU	0	-0.006	0.005	29.646	0.007	0.007	0.000	0.000	0.000	0.000
101	C	490	TYR	0	-0.020	-0.002	29.692	0.007	0.007	0.000	0.000	0.000	0.000
102	C	491	THR	0	-0.071	-0.042	30.883	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	492	GLU	-1	-0.904	-0.923	31.358	0.165	0.165	0.000	0.000	0.000	0.000
104	C	493	ASN	0	0.006	-0.006	24.985	0.014	0.014	0.000	0.000	0.000	0.000
105	C	494	PRO	0	0.040	0.025	28.293	0.009	0.009	0.000	0.000	0.000	0.000
106	C	495	LYS	1	0.831	0.895	19.665	-0.405	-0.405	0.000	0.000	0.000	0.000
107	C	496	LEU	0	-0.062	-0.020	23.902	0.026	0.026	0.000	0.000	0.000	0.000
108	C	497	LEU	0	0.037	0.007	23.925	-0.019	-0.019	0.000	0.000	0.000	0.000
109	C	498	GLN	0	0.004	0.001	23.433	-0.023	-0.023	0.000	0.000	0.000	0.000
110	C	499	LEU	0	0.003	-0.001	25.498	-0.020	-0.020	0.000	0.000	0.000	0.000
111	C	500	MET	0	0.022	0.022	28.251	-0.017	-0.017	0.000	0.000	0.000	0.000
112	C	501	GLU	-1	-0.863	-0.897	27.384	0.148	0.148	0.000	0.000	0.000	0.000
113	C	502	LEU	0	-0.073	-0.032	26.473	-0.014	-0.014	0.000	0.000	0.000	0.000
114	C	503	ASN	0	0.002	-0.013	30.538	-0.016	-0.016	0.000	0.000	0.000	0.000
115	C	504	SER	0	-0.016	-0.016	33.139	-0.011	-0.011	0.000	0.000	0.000	0.000
116	C	505	ARG	1	0.900	0.933	27.749	-0.155	-0.155	0.000	0.000	0.000	0.000
117	C	506	ARG	1	0.880	0.945	33.745	-0.116	-0.116	0.000	0.000	0.000	0.000
118	C	507	LEU	0	0.008	-0.003	36.123	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	508	ASP	-1	-0.897	-0.953	37.838	0.081	0.081	0.000	0.000	0.000	0.000
120	C	509	LEU	0	-0.063	-0.019	37.316	-0.007	-0.007	0.000	0.000	0.000	0.000
121	C	510	ASN	0	0.017	-0.005	39.915	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	511	LEU	0	0.032	0.025	42.451	-0.005	-0.005	0.000	0.000	0.000	0.000
123	C	512	ASN	0	0.024	0.007	41.076	-0.007	-0.007	0.000	0.000	0.000	0.000
124	C	513	LEU	0	-0.026	-0.002	42.357	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	514	ILE	0	0.006	-0.001	45.720	-0.004	-0.004	0.000	0.000	0.000	0.000
126	C	515	LYS	1	0.904	0.950	44.624	-0.063	-0.063	0.000	0.000	0.000	0.000
127	C	516	LYS	1	0.954	0.984	46.387	-0.046	-0.046	0.000	0.000	0.000	0.000
128	C	517	THR	0	-0.055	-0.032	49.438	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	518	ILE	0	0.019	0.003	51.966	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	519	TYR	0	0.035	0.017	51.913	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	520	LYS	1	0.789	0.878	53.631	-0.031	-0.031	0.000	0.000	0.000	0.000
132	C	521	LEU	0	0.010	0.017	55.327	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	522	VAL	0	0.031	0.014	57.354	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	523	ASN	0	-0.008	-0.014	55.395	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	524	ASP	-1	-0.810	-0.878	59.097	0.026	0.026	0.000	0.000	0.000	0.000
136	C	525	GLN	0	0.026	0.033	61.100	0.000	0.000	0.000	0.000	0.000	0.000
137	C	526	LEU	0	-0.008	-0.005	60.844	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	527	GLN	0	-0.050	-0.025	62.532	0.000	0.000	0.000	0.000	0.000	0.000
139	C	528	GLU	-1	-0.801	-0.890	64.493	0.019	0.019	0.000	0.000	0.000	0.000
140	C	529	LEU	0	-0.056	-0.030	66.904	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	530	LYS	1	0.809	0.907	63.293	-0.021	-0.021	0.000	0.000	0.000	0.000
142	C	531	ASP	-1	-0.876	-0.929	67.315	0.017	0.017	0.000	0.000	0.000	0.000
143	C	532	ASN	0	-0.091	-0.039	70.263	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	533	GLU	-1	-0.768	-0.833	72.721	0.016	0.016	0.000	0.000	0.000	0.000
145	C	534	ARG	1	0.916	0.953	74.334	-0.014	-0.014	0.000	0.000	0.000	0.000
146	C	535	THR	0	-0.077	-0.057	75.939	0.000	0.000	0.000	0.000	0.000	0.000
147	C	536	PRO	0	0.021	0.052	71.101	0.000	0.000	0.000	0.000	0.000	0.000
148	C	537	ASP	-1	-0.859	-0.941	69.462	0.023	0.023	0.000	0.000	0.000	0.000
149	C	538	TRP	0	-0.038	-0.020	67.447	0.001	0.001	0.000	0.000	0.000	0.000
150	C	539	ASP	-1	-0.852	-0.899	66.158	0.028	0.028	0.000	0.000	0.000	0.000
151	C	540	ILE	0	0.021	0.009	61.417	0.002	0.002	0.000	0.000	0.000	0.000
152	C	541	THR	0	0.015	-0.029	62.702	0.002	0.002	0.000	0.000	0.000	0.000
153	C	542	ILE	0	-0.027	-0.029	63.891	0.002	0.002	0.000	0.000	0.000	0.000
154	C	543	SER	0	-0.058	-0.048	64.734	0.001	0.001	0.000	0.000	0.000	0.000
155	C	544	SER	0	-0.048	-0.023	59.762	0.001	0.001	0.000	0.000	0.000	0.000
156	C	545	LEU	0	-0.031	-0.015	57.753	0.002	0.002	0.000	0.000	0.000	0.000
157	C	546	LEU	0	0.016	0.006	58.979	0.002	0.002	0.000	0.000	0.000	0.000
158	C	547	PRO	0	-0.025	-0.008	60.279	0.002	0.002	0.000	0.000	0.000	0.000
159	C	548	TYR	0	0.048	0.035	50.635	0.003	0.003	0.000	0.000	0.000	0.000
160	C	549	LEU	0	0.019	0.010	55.097	0.003	0.003	0.000	0.000	0.000	0.000
161	C	550	LYS	1	0.896	0.944	56.217	-0.034	-0.034	0.000	0.000	0.000	0.000
162	C	551	LYS	1	0.925	0.954	57.604	-0.037	-0.037	0.000	0.000	0.000	0.000
163	C	552	THR	0	-0.014	0.001	51.914	0.001	0.001	0.000	0.000	0.000	0.000
164	C	553	ALA	0	0.008	0.024	51.121	0.003	0.003	0.000	0.000	0.000	0.000
165	C	554	LEU	0	0.036	0.017	51.001	0.003	0.003	0.000	0.000	0.000	0.000
166	C	555	PRO	0	0.001	0.008	52.197	0.003	0.003	0.000	0.000	0.000	0.000
167	C	556	THR	0	-0.053	-0.041	47.199	0.003	0.003	0.000	0.000	0.000	0.000
168	C	557	LEU	0	0.028	-0.007	46.497	0.004	0.004	0.000	0.000	0.000	0.000
169	C	558	TYR	0	-0.050	-0.023	48.098	0.002	0.002	0.000	0.000	0.000	0.000
170	C	559	LYS	1	0.859	0.922	46.653	-0.068	-0.068	0.000	0.000	0.000	0.000
171	C	560	LEU	0	0.003	0.004	42.384	0.003	0.003	0.000	0.000	0.000	0.000
172	C	561	GLU	-1	-0.859	-0.917	44.212	0.091	0.091	0.000	0.000	0.000	0.000
173	C	562	ASP	-1	-0.782	-0.890	43.216	0.084	0.084	0.000	0.000	0.000	0.000
174	C	563	ASN	0	-0.005	-0.027	46.188	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	564	THR	0	0.009	0.003	45.063	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	565	ILE	0	0.001	0.005	42.723	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	566	LEU	0	-0.043	-0.019	46.691	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	567	VAL	0	0.016	0.009	50.264	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	568	ALA	0	-0.016	0.005	47.140	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	569	LEU	0	-0.028	-0.010	49.079	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	570	ILE	0	0.022	0.000	50.486	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	571	ARG	1	0.820	0.879	48.983	-0.049	-0.049	0.000	0.000	0.000	0.000
183	C	572	TYR	0	-0.019	-0.019	49.674	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	573	ILE	0	-0.008	-0.012	51.885	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	574	VAL	0	-0.005	-0.006	54.777	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	575	HIS	0	-0.031	-0.016	54.574	-0.003	-0.003	0.000	0.000	0.000	0.000
187	C	576	ASP	-1	-0.747	-0.840	50.502	0.043	0.043	0.000	0.000	0.000	0.000
188	C	577	LEU	0	-0.054	-0.010	53.846	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	578	VAL	0	-0.003	-0.010	55.626	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	579	ILE	0	0.012	0.009	59.191	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	580	ASP	-1	-0.878	-0.937	56.419	0.027	0.027	0.000	0.000	0.000	0.000
192	C	581	ASN	0	-0.032	-0.004	58.446	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	582	ILE	0	0.005	-0.021	59.724	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	583	LEU	0	-0.003	0.007	60.632	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	584	HIS	0	-0.067	-0.028	57.480	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	585	TRP	0	-0.089	-0.032	62.382	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	586	ARG	1	0.928	0.961	65.471	-0.013	-0.013	0.000	0.000	0.000	0.000
198	C	587	VAL	0	-0.034	-0.030	67.689	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	588	ILE	0	-0.026	-0.013	67.310	0.000	0.000	0.000	0.000	0.000	0.000
200	C	589	SER	0	-0.014	-0.025	71.508	0.000	0.000	0.000	0.000	0.000	0.000
201	C	590	GLU	-1	-0.808	-0.913	74.526	0.015	0.015	0.000	0.000	0.000	0.000
202	C	591	LYS	1	0.891	0.976	75.912	-0.018	-0.018	0.000	0.000	0.000	0.000
203	C	592	SER	0	-0.007	-0.036	71.236	0.001	0.001	0.000	0.000	0.000	0.000
204	C	593	SER	0	-0.059	-0.034	71.593	0.001	0.001	0.000	0.000	0.000	0.000
205	C	594	GLU	-1	-0.867	-0.950	72.214	0.019	0.019	0.000	0.000	0.000	0.000
206	C	595	ASN	0	-0.019	-0.009	71.118	0.001	0.001	0.000	0.000	0.000	0.000
207	C	596	LEU	0	-0.020	-0.018	66.280	0.001	0.001	0.000	0.000	0.000	0.000
208	C	597	SER	0	-0.004	0.001	68.112	0.001	0.001	0.000	0.000	0.000	0.000
209	C	598	GLU	-1	-0.915	-0.969	69.818	0.023	0.023	0.000	0.000	0.000	0.000
210	C	599	PHE	0	-0.024	-0.024	61.524	0.001	0.001	0.000	0.000	0.000	0.000
211	C	600	ILE	0	-0.002	0.009	64.565	0.002	0.002	0.000	0.000	0.000	0.000
212	C	601	MET	0	0.000	0.016	65.556	0.002	0.002	0.000	0.000	0.000	0.000
213	C	602	LEU	0	-0.032	-0.013	66.447	0.001	0.001	0.000	0.000	0.000	0.000
214	C	603	LEU	0	0.001	-0.004	59.440	0.002	0.002	0.000	0.000	0.000	0.000
215	C	604	LEU	0	0.010	-0.005	62.138	0.002	0.002	0.000	0.000	0.000	0.000
216	C	605	SER	0	0.016	0.020	63.061	0.002	0.002	0.000	0.000	0.000	0.000
217	C	606	GLY	0	-0.071	-0.056	61.246	0.001	0.001	0.000	0.000	0.000	0.000
218	C	607	LEU	0	-0.015	-0.001	56.705	0.002	0.002	0.000	0.000	0.000	0.000
219	C	608	GLU	-1	-0.878	-0.901	59.235	0.038	0.038	0.000	0.000	0.000	0.000
220	C	609	ILE	0	0.009	-0.007	54.678	0.001	0.001	0.000	0.000	0.000	0.000
221	C	610	PRO	0	0.065	0.028	58.319	0.001	0.001	0.000	0.000	0.000	0.000
222	C	611	ARG	1	0.872	0.954	52.176	-0.057	-0.057	0.000	0.000	0.000	0.000
223	C	612	LEU	0	-0.020	-0.014	53.030	0.002	0.002	0.000	0.000	0.000	0.000
224	C	613	ASN	0	0.015	-0.001	56.544	0.000	0.000	0.000	0.000	0.000	0.000
225	C	614	LEU	0	0.008	0.008	57.338	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	615	ILE	0	-0.039	-0.013	52.620	0.000	0.000	0.000	0.000	0.000	0.000
227	C	616	GLU	-1	-0.895	-0.951	55.628	0.042	0.042	0.000	0.000	0.000	0.000
228	C	617	THR	0	0.062	0.019	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	618	TYR	0	-0.013	0.015	55.227	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	619	ARG	1	0.919	0.961	56.550	-0.043	-0.043	0.000	0.000	0.000	0.000
231	C	620	HIS	0	0.017	-0.009	58.527	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	621	SER	0	-0.028	-0.029	56.374	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	622	ARG	1	0.804	0.872	58.985	-0.039	-0.039	0.000	0.000	0.000	0.000
234	C	623	GLU	-1	-0.862	-0.913	61.884	0.033	0.033	0.000	0.000	0.000	0.000
235	C	624	LYS	1	0.832	0.920	60.291	-0.031	-0.031	0.000	0.000	0.000	0.000
236	C	625	LEU	0	0.031	0.012	61.059	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	626	GLY	0	0.015	0.004	64.103	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	627	ILE	0	-0.036	-0.024	66.263	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	628	LEU	0	-0.018	-0.003	64.393	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	629	SER	0	-0.012	-0.017	67.654	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	630	LYS	1	0.805	0.884	69.767	-0.026	-0.026	0.000	0.000	0.000	0.000
242	C	631	ILE	0	-0.020	-0.008	68.620	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	632	LEU	0	-0.048	-0.031	67.898	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	633	THR	0	-0.015	0.007	72.188	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	634	ALA	0	0.010	0.028	75.606	0.000	0.000	0.000	0.000	0.000	0.000
246	C	635	HIS	0	-0.026	-0.028	77.397	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	636	LEU	0	0.014	-0.005	77.333	0.000	0.000	0.000	0.000	0.000	0.000
248	C	637	LYS	1	0.778	0.877	79.038	-0.016	-0.016	0.000	0.000	0.000	0.000
249	C	638	ASP	-1	-0.800	-0.910	78.898	0.018	0.018	0.000	0.000	0.000	0.000
250	C	639	ILE	0	-0.014	0.004	73.662	0.001	0.001	0.000	0.000	0.000	0.000
251	C	640	LEU	0	-0.003	-0.001	75.355	0.001	0.001	0.000	0.000	0.000	0.000
252	C	641	GLU	-1	-0.833	-0.901	77.126	0.017	0.017	0.000	0.000	0.000	0.000
253	C	642	MET	0	0.007	0.010	73.613	0.001	0.001	0.000	0.000	0.000	0.000
254	C	643	PHE	0	-0.050	-0.019	70.631	0.001	0.001	0.000	0.000	0.000	0.000
255	C	644	TYR	0	-0.055	-0.059	73.514	0.001	0.001	0.000	0.000	0.000	0.000
256	C	645	GLU	-1	-1.010	-0.992	75.479	0.021	0.021	0.000	0.000	0.000	0.000
257	C	646	GLY	0	-0.015	-0.007	71.371	0.001	0.001	0.000	0.000	0.000	0.000
258	C	647	GLU	-1	-0.774	-0.872	69.700	0.026	0.026	0.000	0.000	0.000	0.000
259	C	648	PHE	0	-0.017	-0.021	67.959	0.001	0.001	0.000	0.000	0.000	0.000
260	C	649	PHE	0	-0.012	-0.002	62.655	0.000	0.000	0.000	0.000	0.000	0.000
261	C	650	LEU	0	-0.017	-0.008	61.354	0.001	0.001	0.000	0.000	0.000	0.000
262	C	651	PHE	0	-0.054	-0.022	62.107	0.001	0.001	0.000	0.000	0.000	0.000
263	C	652	GLU	-1	-0.784	-0.876	60.679	0.025	0.025	0.000	0.000	0.000	0.000
264	C	653	THR	0	0.032	-0.013	63.149	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	654	ASP	-1	-0.854	-0.907	62.985	0.019	0.019	0.000	0.000	0.000	0.000
266	C	655	GLU	-1	-0.765	-0.853	62.208	0.027	0.027	0.000	0.000	0.000	0.000
267	C	656	ILE	0	-0.019	-0.002	64.571	0.000	0.000	0.000	0.000	0.000	0.000
268	C	657	VAL	0	0.016	0.003	68.162	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	658	GLN	0	-0.006	-0.007	62.498	0.000	0.000	0.000	0.000	0.000	0.000
270	C	659	TRP	0	0.015	-0.016	63.919	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	660	ILE	0	0.003	0.003	69.060	-0.001	-0.001	0.000	0.000	0.000	0.000
272	C	661	ILE	0	-0.053	-0.040	69.817	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	662	LEU	0	-0.042	-0.011	66.224	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	663	LEU	0	-0.003	0.010	70.934	0.000	0.000	0.000	0.000	0.000	0.000
275	C	664	PHE	0	0.012	0.022	73.718	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	665	ALA	0	0.011	0.010	76.228	0.000	0.000	0.000	0.000	0.000	0.000
277	C	666	ASP	-1	-0.842	-0.914	77.751	0.012	0.012	0.000	0.000	0.000	0.000
278	C	667	THR	0	0.011	-0.001	79.130	0.000	0.000	0.000	0.000	0.000	0.000
279	C	668	PRO	0	0.022	-0.004	81.277	0.000	0.000	0.000	0.000	0.000	0.000
280	C	669	THR	0	0.067	0.030	82.280	0.000	0.000	0.000	0.000	0.000	0.000
281	C	670	ARG	1	0.849	0.932	74.425	-0.013	-0.013	0.000	0.000	0.000	0.000
282	C	671	ARG	1	0.839	0.910	77.516	-0.010	-0.010	0.000	0.000	0.000	0.000
283	C	672	ASP	-1	-0.864	-0.918	78.022	0.012	0.012	0.000	0.000	0.000	0.000
284	C	673	CYS	0	-0.056	-0.018	77.313	0.001	0.001	0.000	0.000	0.000	0.000
285	C	674	ILE	0	-0.001	-0.011	72.698	0.001	0.001	0.000	0.000	0.000	0.000
286	C	675	ASP	-1	-0.910	-0.971	74.023	0.013	0.013	0.000	0.000	0.000	0.000
287	C	676	GLU	-1	-0.879	-0.911	75.566	0.015	0.015	0.000	0.000	0.000	0.000
288	C	677	ILE	0	-0.021	-0.009	70.986	0.001	0.001	0.000	0.000	0.000	0.000
289	C	678	ARG	1	0.816	0.869	65.924	-0.017	-0.017	0.000	0.000	0.000	0.000
290	C	679	ARG	1	0.760	0.867	71.491	-0.015	-0.015	0.000	0.000	0.000	0.000
291	C	680	VAL	0	0.018	0.013	73.408	0.000	0.000	0.000	0.000	0.000	0.000
292	C	681	ARG	1	0.804	0.878	65.776	-0.023	-0.023	0.000	0.000	0.000	0.000
293	C	682	GLU	-1	-0.982	-0.970	68.727	0.018	0.018	0.000	0.000	0.000	0.000
294	C	683	GLU	-1	-0.875	-0.916	70.151	0.016	0.016	0.000	0.000	0.000	0.000
295	C	684	ALA	0	-0.075	-0.028	68.913	0.001	0.001	0.000	0.000	0.000	0.000

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