FMO DATABASE

FMODB ID: 722JK

Calculation Name: 4C95-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C95

Chain ID: C

ChEMBL ID:

UniProt ID: Q01454

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4564687.140502
FMO2-HF: Nuclear repulsion	4445781.923784
FMO2-HF: Total energy	-118905.216718
FMO2-MP2: Total energy	-119252.067222

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:474:PHE)

Summations of interaction energy for fragment #1(C:474:PHE)

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.
-8.811	2.091	5.266	-3.873	-12.294	-0.006

Interaction energy analysis for fragmet #1(C:474:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.001

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	476	TYR	0	0.032	0.004	2.988	-4.138	1.480	1.652	-2.118	-5.152	-0.003
4	C	477	MET	0	-0.065	-0.025	4.601	-0.317	-0.041	0.001	-0.039	-0.237	0.000
5	C	478	PRO	0	-0.022	-0.008	6.685	-0.293	-0.293	0.000	0.000	0.000	0.000
6	C	479	PHE	0	0.038	0.016	7.665	0.055	0.055	0.000	0.000	0.000	0.000
7	C	480	SER	0	-0.024	-0.028	9.579	0.050	0.050	0.000	0.000	0.000	0.000
8	C	481	PRO	0	-0.022	-0.001	13.017	0.000	0.000	0.000	0.000	0.000	0.000
9	C	482	ALA	0	0.079	0.046	14.448	0.033	0.033	0.000	0.000	0.000	0.000
10	C	483	GLY	0	0.036	0.037	14.301	0.032	0.032	0.000	0.000	0.000	0.000
11	C	484	THR	0	-0.002	-0.009	14.645	-0.003	-0.003	0.000	0.000	0.000	0.000
12	C	485	PRO	0	0.022	0.012	13.602	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	486	PHE	0	0.028	-0.001	15.465	-0.002	-0.002	0.000	0.000	0.000	0.000
14	C	487	GLY	0	0.008	0.033	17.205	-0.011	-0.011	0.000	0.000	0.000	0.000
15	C	488	PHE	0	-0.014	-0.015	18.662	0.012	0.012	0.000	0.000	0.000	0.000
16	C	489	THR	0	-0.037	-0.020	21.645	-0.014	-0.014	0.000	0.000	0.000	0.000
17	C	490	ASP	-1	-0.832	-0.917	22.355	0.097	0.097	0.000	0.000	0.000	0.000
18	C	491	ARG	1	0.897	0.958	23.225	-0.036	-0.036	0.000	0.000	0.000	0.000
19	C	492	ARG	1	0.843	0.940	15.208	0.055	0.055	0.000	0.000	0.000	0.000
20	C	493	TYR	0	0.024	-0.015	19.339	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	494	LEU	0	-0.079	-0.034	17.229	-0.009	-0.009	0.000	0.000	0.000	0.000
22	C	495	THR	0	-0.023	-0.030	16.281	-0.030	-0.030	0.000	0.000	0.000	0.000
23	C	496	MET	0	-0.040	-0.024	18.181	0.027	0.027	0.000	0.000	0.000	0.000
24	C	497	ASN	0	0.004	-0.002	19.573	-0.005	-0.005	0.000	0.000	0.000	0.000
25	C	498	GLU	-1	-0.833	-0.933	22.099	-0.122	-0.122	0.000	0.000	0.000	0.000
26	C	499	VAL	0	-0.051	-0.003	25.050	0.010	0.010	0.000	0.000	0.000	0.000
27	C	500	GLY	0	0.023	-0.012	25.152	0.011	0.011	0.000	0.000	0.000	0.000
28	C	501	TYR	0	-0.027	-0.006	23.075	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	502	VAL	0	0.010	0.012	21.323	0.006	0.006	0.000	0.000	0.000	0.000
30	C	503	SER	0	-0.017	0.000	21.537	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	504	THR	0	-0.006	-0.002	20.023	0.001	0.001	0.000	0.000	0.000	0.000
32	C	505	VAL	0	0.007	-0.015	23.106	0.010	0.010	0.000	0.000	0.000	0.000
33	C	506	LYS	1	0.930	0.965	19.937	-0.120	-0.120	0.000	0.000	0.000	0.000
34	C	507	ASN	0	0.019	0.014	25.640	0.005	0.005	0.000	0.000	0.000	0.000
35	C	508	SER	0	-0.006	-0.005	28.828	0.006	0.006	0.000	0.000	0.000	0.000
36	C	509	GLU	-1	-0.946	-0.970	30.096	0.031	0.031	0.000	0.000	0.000	0.000
37	C	510	GLN	0	-0.079	-0.029	27.259	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	511	TYR	0	-0.021	-0.014	21.444	0.015	0.015	0.000	0.000	0.000	0.000
39	C	512	SER	0	0.002	0.017	26.064	-0.007	-0.007	0.000	0.000	0.000	0.000
40	C	513	ILE	0	-0.004	-0.003	22.570	0.000	0.000	0.000	0.000	0.000	0.000
41	C	514	THR	0	-0.007	-0.008	25.685	0.002	0.002	0.000	0.000	0.000	0.000
42	C	515	VAL	0	-0.041	-0.018	25.199	-0.007	-0.007	0.000	0.000	0.000	0.000
43	C	516	SER	0	0.046	0.024	26.919	0.005	0.005	0.000	0.000	0.000	0.000
44	C	517	PHE	0	-0.005	-0.022	27.623	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	518	PHE	0	0.001	0.004	25.535	0.008	0.008	0.000	0.000	0.000	0.000
46	C	519	ASP	-1	-0.892	-0.938	30.976	-0.051	-0.051	0.000	0.000	0.000	0.000
47	C	520	VAL	0	-0.014	-0.024	33.832	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	521	GLY	0	-0.014	0.005	35.590	0.002	0.002	0.000	0.000	0.000	0.000
49	C	522	ARG	1	0.867	0.960	32.600	0.079	0.079	0.000	0.000	0.000	0.000
50	C	523	PHE	0	-0.026	-0.023	31.415	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	524	ARG	1	0.956	0.975	34.328	0.046	0.046	0.000	0.000	0.000	0.000
52	C	525	GLU	-1	-0.895	-0.950	31.055	-0.040	-0.040	0.000	0.000	0.000	0.000
53	C	526	TYR	0	-0.070	-0.030	28.019	0.002	0.002	0.000	0.000	0.000	0.000
54	C	527	HIS	0	0.029	0.009	29.731	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	528	PHE	0	-0.057	-0.032	25.258	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	529	GLU	-1	-0.857	-0.929	28.804	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	530	ASP	-1	-0.820	-0.912	22.952	-0.061	-0.061	0.000	0.000	0.000	0.000
58	C	531	LEU	0	0.030	-0.003	26.215	0.008	0.008	0.000	0.000	0.000	0.000
59	C	532	PHE	0	-0.063	-0.027	22.991	0.003	0.003	0.000	0.000	0.000	0.000
60	C	533	GLY	0	0.012	0.013	21.498	0.006	0.006	0.000	0.000	0.000	0.000
61	C	534	TYR	0	-0.123	-0.075	19.044	-0.004	-0.004	0.000	0.000	0.000	0.000
62	C	535	ASP	-1	-0.784	-0.881	14.048	-0.102	-0.102	0.000	0.000	0.000	0.000
63	C	536	LEU	0	-0.080	-0.022	11.522	-0.031	-0.031	0.000	0.000	0.000	0.000
64	C	537	CYS	0	-0.039	-0.023	15.373	0.030	0.030	0.000	0.000	0.000	0.000
65	C	538	PHE	0	0.052	0.020	16.478	-0.026	-0.026	0.000	0.000	0.000	0.000
66	C	539	LEU	0	0.044	0.038	18.857	0.013	0.013	0.000	0.000	0.000	0.000
67	C	540	ASN	0	0.017	0.031	22.240	0.005	0.005	0.000	0.000	0.000	0.000
68	C	541	GLU	-1	-0.836	-0.935	24.700	-0.096	-0.096	0.000	0.000	0.000	0.000
69	C	542	LYS	1	0.857	0.913	27.748	0.110	0.110	0.000	0.000	0.000	0.000
70	C	543	GLY	0	0.070	0.042	27.214	0.008	0.008	0.000	0.000	0.000	0.000
71	C	544	THR	0	-0.030	-0.001	22.728	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	545	LEU	0	-0.048	-0.019	19.116	0.004	0.004	0.000	0.000	0.000	0.000
73	C	546	PHE	0	0.019	0.004	19.811	-0.008	-0.008	0.000	0.000	0.000	0.000
74	C	547	GLY	0	0.032	-0.001	17.311	-0.010	-0.010	0.000	0.000	0.000	0.000
75	C	548	GLN	0	-0.009	0.011	17.213	0.012	0.012	0.000	0.000	0.000	0.000
76	C	549	SER	0	-0.050	-0.051	12.100	-0.011	-0.011	0.000	0.000	0.000	0.000
77	C	550	LYS	1	0.912	0.939	13.631	-0.166	-0.166	0.000	0.000	0.000	0.000
78	C	551	THR	0	0.025	0.005	15.527	-0.015	-0.015	0.000	0.000	0.000	0.000
79	C	552	GLY	0	0.065	0.040	16.997	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	553	GLN	0	-0.011	0.019	17.911	0.000	0.000	0.000	0.000	0.000	0.000
81	C	554	ILE	0	0.007	-0.004	18.663	-0.009	-0.009	0.000	0.000	0.000	0.000
82	C	555	GLN	0	0.034	0.000	21.277	0.020	0.020	0.000	0.000	0.000	0.000
83	C	556	TYR	0	0.002	0.008	23.527	-0.011	-0.011	0.000	0.000	0.000	0.000
84	C	557	ARG	1	0.935	0.956	25.589	0.083	0.083	0.000	0.000	0.000	0.000
85	C	558	PRO	0	-0.027	-0.008	28.006	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	559	HIS	0	0.001	-0.010	27.154	0.009	0.009	0.000	0.000	0.000	0.000
87	C	560	ASP	-1	-0.863	-0.917	31.556	-0.057	-0.057	0.000	0.000	0.000	0.000
88	C	561	SER	0	-0.022	-0.028	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	562	ILE	0	-0.085	-0.028	37.026	0.000	0.000	0.000	0.000	0.000	0.000
90	C	563	HIS	0	-0.038	-0.017	33.633	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	564	SER	0	0.011	0.008	34.372	0.001	0.001	0.000	0.000	0.000	0.000
92	C	565	ASN	0	0.041	0.013	29.887	-0.010	-0.010	0.000	0.000	0.000	0.000
93	C	566	TRP	0	-0.053	-0.023	23.921	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	567	THR	0	0.020	0.004	25.422	-0.007	-0.007	0.000	0.000	0.000	0.000
95	C	568	LYS	1	0.888	0.951	23.564	0.160	0.160	0.000	0.000	0.000	0.000
96	C	569	ILE	0	0.028	0.015	21.766	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	570	ILE	0	-0.066	-0.037	16.811	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	571	PRO	0	-0.037	-0.029	19.143	0.001	0.001	0.000	0.000	0.000	0.000
99	C	572	LEU	0	-0.015	0.005	13.984	-0.040	-0.040	0.000	0.000	0.000	0.000
100	C	573	GLN	0	0.010	0.001	15.309	0.048	0.048	0.000	0.000	0.000	0.000
101	C	574	ALA	0	0.045	0.009	15.518	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	575	GLY	0	-0.035	-0.020	11.779	-0.043	-0.043	0.000	0.000	0.000	0.000
103	C	576	GLU	-1	-0.832	-0.906	10.636	-0.608	-0.608	0.000	0.000	0.000	0.000
104	C	577	ARG	1	0.942	0.967	9.317	0.259	0.259	0.000	0.000	0.000	0.000
105	C	578	ILE	0	-0.001	0.005	10.164	-0.129	-0.129	0.000	0.000	0.000	0.000
106	C	579	THR	0	-0.056	-0.081	6.322	0.114	0.114	0.000	0.000	0.000	0.000
107	C	580	SER	0	0.097	0.044	9.191	0.004	0.004	0.000	0.000	0.000	0.000
108	C	581	VAL	0	-0.030	0.001	11.560	0.002	0.002	0.000	0.000	0.000	0.000
109	C	582	ALA	0	0.013	0.000	15.302	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	583	ALA	0	-0.001	0.003	17.773	0.005	0.005	0.000	0.000	0.000	0.000
111	C	584	THR	0	-0.022	-0.012	21.544	0.005	0.005	0.000	0.000	0.000	0.000
112	C	585	PRO	0	0.020	-0.003	24.541	0.003	0.003	0.000	0.000	0.000	0.000
113	C	586	VAL	0	0.000	0.013	27.064	0.006	0.006	0.000	0.000	0.000	0.000
114	C	587	ARG	1	0.858	0.932	23.080	0.174	0.174	0.000	0.000	0.000	0.000
115	C	588	VAL	0	0.021	0.029	21.091	0.001	0.001	0.000	0.000	0.000	0.000
116	C	589	ILE	0	-0.026	-0.022	16.055	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	590	VAL	0	0.022	0.007	14.873	0.001	0.001	0.000	0.000	0.000	0.000
118	C	591	GLY	0	0.036	0.018	11.828	0.003	0.003	0.000	0.000	0.000	0.000
119	C	592	THR	0	-0.014	-0.004	10.405	-0.023	-0.023	0.000	0.000	0.000	0.000
120	C	593	SER	0	0.084	0.034	6.559	-0.016	-0.016	0.000	0.000	0.000	0.000
121	C	594	LEU	0	-0.033	-0.016	7.257	-0.263	-0.263	0.000	0.000	0.000	0.000
122	C	595	GLY	0	-0.005	0.006	9.518	0.058	0.058	0.000	0.000	0.000	0.000
123	C	596	TYR	0	-0.076	-0.019	10.634	0.123	0.123	0.000	0.000	0.000	0.000
124	C	597	PHE	0	0.037	0.006	13.455	-0.007	-0.007	0.000	0.000	0.000	0.000
125	C	598	ARG	1	0.954	0.981	15.491	0.378	0.378	0.000	0.000	0.000	0.000
126	C	599	SER	0	0.005	0.008	18.447	0.001	0.001	0.000	0.000	0.000	0.000
127	C	600	PHE	0	0.009	-0.003	19.998	0.013	0.013	0.000	0.000	0.000	0.000
128	C	601	ASN	0	0.085	0.050	24.236	-0.007	-0.007	0.000	0.000	0.000	0.000
129	C	602	GLN	0	0.066	0.023	26.602	-0.012	-0.012	0.000	0.000	0.000	0.000
130	C	603	PHE	0	-0.018	-0.009	28.097	0.006	0.006	0.000	0.000	0.000	0.000
131	C	604	GLY	0	0.037	0.039	26.290	0.005	0.005	0.000	0.000	0.000	0.000
132	C	605	VAL	0	-0.037	-0.031	26.916	-0.006	-0.006	0.000	0.000	0.000	0.000
133	C	606	PRO	0	-0.024	-0.011	24.994	-0.009	-0.009	0.000	0.000	0.000	0.000
134	C	607	PHE	0	-0.027	-0.026	24.643	0.013	0.013	0.000	0.000	0.000	0.000
135	C	608	ALA	0	0.008	0.005	22.538	0.005	0.005	0.000	0.000	0.000	0.000
136	C	609	VAL	0	-0.026	-0.018	18.916	-0.011	-0.011	0.000	0.000	0.000	0.000
137	C	610	GLU	-1	-0.793	-0.858	17.462	-0.340	-0.340	0.000	0.000	0.000	0.000
138	C	611	LYS	1	0.915	0.974	13.178	0.566	0.566	0.000	0.000	0.000	0.000
139	C	612	THR	0	-0.012	-0.019	11.656	0.054	0.054	0.000	0.000	0.000	0.000
140	C	613	SER	0	0.019	-0.013	9.063	-0.059	-0.059	0.000	0.000	0.000	0.000
141	C	614	PRO	0	-0.035	-0.012	5.436	0.098	0.098	0.000	0.000	0.000	0.000
142	C	615	ILE	0	-0.004	0.018	6.636	-0.070	-0.070	0.000	0.000	0.000	0.000
143	C	616	VAL	0	-0.023	0.016	3.280	-0.685	-0.238	0.035	-0.099	-0.383	0.000
144	C	617	ALA	0	0.017	0.015	6.160	0.165	0.165	0.000	0.000	0.000	0.000
145	C	618	LEU	0	-0.033	-0.012	9.173	0.030	0.030	0.000	0.000	0.000	0.000
146	C	619	THR	0	0.051	0.034	12.917	0.046	0.046	0.000	0.000	0.000	0.000
147	C	620	ALA	0	-0.006	-0.008	16.173	-0.008	-0.008	0.000	0.000	0.000	0.000
148	C	621	GLN	0	0.061	0.023	19.733	0.015	0.015	0.000	0.000	0.000	0.000
149	C	622	ASN	0	0.002	-0.002	23.291	0.004	0.004	0.000	0.000	0.000	0.000
150	C	623	TYR	0	0.037	0.018	25.337	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	624	ARG	1	0.883	0.972	22.357	0.160	0.160	0.000	0.000	0.000	0.000
152	C	625	VAL	0	-0.024	-0.015	16.668	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	626	PHE	0	0.019	0.002	14.170	0.000	0.000	0.000	0.000	0.000	0.000
154	C	627	SER	0	-0.019	-0.027	12.075	0.014	0.014	0.000	0.000	0.000	0.000
155	C	628	VAL	0	0.031	0.017	7.484	0.038	0.038	0.000	0.000	0.000	0.000
156	C	629	HIS	0	-0.018	-0.013	7.405	-0.074	-0.074	0.000	0.000	0.000	0.000
157	C	630	TYR	0	0.016	0.007	3.168	-2.870	-0.050	0.842	-0.710	-2.952	-0.004
158	C	631	SER	0	-0.003	0.001	5.417	-0.250	-0.250	0.000	0.000	0.000	0.000
159	C	632	GLN	0	-0.007	-0.021	6.147	0.282	0.282	0.000	0.000	0.000	0.000
160	C	633	PHE	0	-0.030	-0.006	7.169	0.155	0.155	0.000	0.000	0.000	0.000
161	C	634	HIS	0	0.026	0.006	10.534	0.087	0.087	0.000	0.000	0.000	0.000
162	C	635	GLY	0	0.014	0.028	7.386	0.076	0.076	0.000	0.000	0.000	0.000
163	C	636	LEU	0	0.018	-0.007	5.031	-0.178	-0.178	0.000	0.000	0.000	0.000
164	C	637	SER	0	-0.002	0.014	8.266	0.071	0.071	0.000	0.000	0.000	0.000
165	C	638	TYR	0	0.006	0.004	10.316	-0.086	-0.086	0.000	0.000	0.000	0.000
166	C	639	SER	0	-0.008	0.006	12.957	0.057	0.057	0.000	0.000	0.000	0.000
167	C	640	LEU	0	-0.027	0.000	15.462	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	641	SER	0	-0.024	-0.013	18.666	0.016	0.016	0.000	0.000	0.000	0.000
169	C	642	GLU	-1	-0.817	-0.885	20.882	-0.165	-0.165	0.000	0.000	0.000	0.000
170	C	643	LEU	0	-0.034	-0.025	20.738	0.004	0.004	0.000	0.000	0.000	0.000
171	C	644	GLY	0	0.024	0.002	24.657	0.010	0.010	0.000	0.000	0.000	0.000
172	C	645	THR	0	-0.013	-0.017	28.406	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	646	SER	0	0.003	0.027	30.955	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	647	SER	0	0.055	0.005	26.892	-0.005	-0.005	0.000	0.000	0.000	0.000
175	C	648	LYS	1	0.815	0.941	17.423	0.356	0.356	0.000	0.000	0.000	0.000
176	C	649	ARG	1	0.979	1.003	24.535	0.160	0.160	0.000	0.000	0.000	0.000
177	C	650	TYR	0	-0.082	-0.101	17.057	-0.013	-0.013	0.000	0.000	0.000	0.000
178	C	651	TYR	0	-0.113	-0.094	21.881	0.018	0.018	0.000	0.000	0.000	0.000
179	C	652	LYS	1	0.930	0.960	18.698	0.211	0.211	0.000	0.000	0.000	0.000
180	C	653	ARG	1	0.970	0.973	17.240	0.280	0.280	0.000	0.000	0.000	0.000
181	C	654	GLU	-1	-0.852	-0.904	12.772	-0.588	-0.588	0.000	0.000	0.000	0.000
182	C	655	CYS	0	-0.059	-0.016	14.436	0.029	0.029	0.000	0.000	0.000	0.000
183	C	656	PRO	0	0.098	0.023	14.147	-0.042	-0.042	0.000	0.000	0.000	0.000
184	C	657	LEU	0	-0.003	0.003	9.732	0.008	0.008	0.000	0.000	0.000	0.000
185	C	658	PRO	0	-0.029	-0.003	12.858	0.011	0.011	0.000	0.000	0.000	0.000
186	C	659	MET	0	-0.024	-0.003	8.510	0.013	0.013	0.000	0.000	0.000	0.000
187	C	660	SER	0	0.029	0.016	12.196	0.009	0.009	0.000	0.000	0.000	0.000
188	C	661	LEU	0	-0.021	-0.013	6.433	-0.035	-0.035	0.000	0.000	0.000	0.000
189	C	662	PRO	0	-0.046	-0.017	6.998	0.049	0.049	0.000	0.000	0.000	0.000
190	C	663	ASN	0	0.014	0.030	9.838	0.112	0.112	0.000	0.000	0.000	0.000
191	C	671	ASP	-1	-0.864	-0.951	15.862	0.176	0.176	0.000	0.000	0.000	0.000
192	C	672	ALA	0	0.005	-0.002	17.766	0.018	0.018	0.000	0.000	0.000	0.000
193	C	673	ASN	0	-0.031	0.007	15.239	-0.021	-0.021	0.000	0.000	0.000	0.000
194	C	674	LEU	0	0.063	0.027	12.269	-0.006	-0.006	0.000	0.000	0.000	0.000
195	C	675	ASP	-1	-0.910	-0.965	12.195	0.328	0.328	0.000	0.000	0.000	0.000
196	C	676	TYR	0	0.016	0.010	11.150	-0.021	-0.021	0.000	0.000	0.000	0.000
197	C	677	TYR	0	0.027	0.013	8.441	-0.084	-0.084	0.000	0.000	0.000	0.000
198	C	678	ASN	0	-0.030	-0.014	7.065	0.261	0.261	0.000	0.000	0.000	0.000
199	C	679	PHE	0	-0.060	-0.017	8.201	0.072	0.072	0.000	0.000	0.000	0.000
200	C	680	ASN	0	-0.073	-0.058	6.954	-0.303	-0.303	0.000	0.000	0.000	0.000
201	C	681	PRO	0	0.026	0.012	2.377	-0.917	-0.224	0.543	-0.312	-0.924	-0.001
202	C	682	MET	0	-0.028	-0.016	2.185	-1.231	-0.205	2.194	-0.593	-2.627	0.002
203	C	683	GLY	0	0.028	0.010	5.067	0.248	0.270	-0.001	-0.002	-0.019	0.000
204	C	684	ILE	0	-0.022	-0.008	7.352	0.100	0.100	0.000	0.000	0.000	0.000
205	C	685	LYS	1	0.902	0.981	9.851	0.066	0.066	0.000	0.000	0.000	0.000
206	C	686	SER	0	0.025	-0.003	12.960	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	687	LEU	0	-0.033	-0.008	11.532	-0.018	-0.018	0.000	0.000	0.000	0.000
208	C	688	PHE	0	0.001	0.002	14.927	0.000	0.000	0.000	0.000	0.000	0.000
209	C	689	PHE	0	-0.034	-0.012	18.201	-0.005	-0.005	0.000	0.000	0.000	0.000
210	C	690	SER	0	0.067	0.048	21.254	0.007	0.007	0.000	0.000	0.000	0.000
211	C	691	SER	0	0.026	0.006	24.205	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	692	TYR	0	0.010	0.016	26.566	0.004	0.004	0.000	0.000	0.000	0.000
213	C	693	GLY	0	-0.092	-0.035	25.228	0.000	0.000	0.000	0.000	0.000	0.000
214	C	694	ASP	-1	-0.866	-0.944	23.358	-0.156	-0.156	0.000	0.000	0.000	0.000
215	C	695	PRO	0	-0.044	-0.013	18.039	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	696	CYS	0	-0.021	-0.003	18.492	0.019	0.019	0.000	0.000	0.000	0.000
217	C	697	ILE	0	-0.018	-0.016	10.816	-0.036	-0.036	0.000	0.000	0.000	0.000
218	C	698	PHE	0	0.041	0.022	14.363	0.030	0.030	0.000	0.000	0.000	0.000
219	C	699	GLY	0	0.067	0.024	12.248	-0.031	-0.031	0.000	0.000	0.000	0.000
220	C	700	SER	0	0.018	-0.012	10.890	0.023	0.023	0.000	0.000	0.000	0.000
221	C	701	ASP	-1	-0.893	-0.949	13.059	-0.080	-0.080	0.000	0.000	0.000	0.000
222	C	702	ASN	0	-0.025	0.003	15.880	-0.004	-0.004	0.000	0.000	0.000	0.000
223	C	703	THR	0	0.057	0.046	17.452	0.015	0.015	0.000	0.000	0.000	0.000
224	C	704	LEU	0	-0.046	-0.020	17.828	-0.027	-0.027	0.000	0.000	0.000	0.000
225	C	705	LEU	0	-0.019	-0.007	15.591	0.009	0.009	0.000	0.000	0.000	0.000
226	C	706	LEU	0	0.039	0.005	18.966	-0.019	-0.019	0.000	0.000	0.000	0.000
227	C	707	LEU	0	-0.046	-0.012	18.828	0.009	0.009	0.000	0.000	0.000	0.000
228	C	708	SER	0	0.040	0.019	21.322	0.006	0.006	0.000	0.000	0.000	0.000
229	C	709	LYS	1	0.971	0.961	25.077	0.099	0.099	0.000	0.000	0.000	0.000
230	C	710	TRP	0	0.012	0.005	22.767	-0.005	-0.005	0.000	0.000	0.000	0.000
231	C	711	ARG	1	0.887	0.941	24.671	0.128	0.128	0.000	0.000	0.000	0.000
232	C	712	SER	0	0.031	0.018	27.579	0.002	0.002	0.000	0.000	0.000	0.000
233	C	713	PRO	0	-0.036	0.001	25.691	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	714	GLU	-1	-0.922	-0.944	26.402	-0.103	-0.103	0.000	0.000	0.000	0.000
235	C	715	GLU	-1	-0.927	-0.958	28.690	-0.096	-0.096	0.000	0.000	0.000	0.000
236	C	716	SER	0	-0.101	-0.075	23.524	-0.005	-0.005	0.000	0.000	0.000	0.000
237	C	717	LYS	1	0.943	0.969	22.818	0.102	0.102	0.000	0.000	0.000	0.000
238	C	718	TRP	0	0.026	0.003	16.349	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	719	LEU	0	-0.053	-0.031	21.245	0.013	0.013	0.000	0.000	0.000	0.000
240	C	720	PRO	0	0.053	0.022	21.504	-0.010	-0.010	0.000	0.000	0.000	0.000
241	C	721	ILE	0	-0.034	-0.014	22.592	0.011	0.011	0.000	0.000	0.000	0.000
242	C	722	LEU	0	0.056	0.019	23.505	0.006	0.006	0.000	0.000	0.000	0.000
243	C	723	ASP	-1	-0.808	-0.901	22.429	-0.049	-0.049	0.000	0.000	0.000	0.000
244	C	724	SER	0	-0.051	-0.055	21.159	0.010	0.010	0.000	0.000	0.000	0.000
245	C	725	ASN	0	0.046	0.017	20.266	0.008	0.008	0.000	0.000	0.000	0.000
246	C	726	MET	0	0.011	0.008	24.202	0.010	0.010	0.000	0.000	0.000	0.000
247	C	727	GLU	-1	-0.921	-0.973	27.157	-0.034	-0.034	0.000	0.000	0.000	0.000
248	C	728	ILE	0	0.029	0.016	24.393	0.002	0.002	0.000	0.000	0.000	0.000
249	C	729	TRP	0	-0.043	-0.004	28.376	0.001	0.001	0.000	0.000	0.000	0.000
250	C	730	LYS	1	0.906	0.943	30.123	0.032	0.032	0.000	0.000	0.000	0.000
251	C	731	MET	0	-0.031	-0.005	31.040	0.000	0.000	0.000	0.000	0.000	0.000
252	C	732	SER	0	-0.051	-0.008	30.913	0.003	0.003	0.000	0.000	0.000	0.000
253	C	733	GLY	0	-0.045	-0.024	33.546	0.004	0.004	0.000	0.000	0.000	0.000
254	C	734	GLY	0	-0.020	0.002	34.035	0.001	0.001	0.000	0.000	0.000	0.000
255	C	735	LYS	1	0.874	0.927	33.434	-0.011	-0.011	0.000	0.000	0.000	0.000
256	C	736	GLU	-1	-0.837	-0.936	28.347	0.018	0.018	0.000	0.000	0.000	0.000
257	C	737	THR	0	-0.027	0.001	29.083	0.006	0.006	0.000	0.000	0.000	0.000
258	C	738	THR	0	-0.014	-0.008	24.492	-0.003	-0.003	0.000	0.000	0.000	0.000
259	C	739	ASP	-1	-0.925	-0.962	25.037	0.048	0.048	0.000	0.000	0.000	0.000
260	C	740	ILE	0	-0.045	-0.030	25.860	-0.003	-0.003	0.000	0.000	0.000	0.000
261	C	741	HIS	0	0.029	0.022	20.371	-0.008	-0.008	0.000	0.000	0.000	0.000
262	C	742	VAL	0	0.033	0.017	21.480	-0.002	-0.002	0.000	0.000	0.000	0.000
263	C	743	TRP	0	-0.064	-0.044	14.872	-0.008	-0.008	0.000	0.000	0.000	0.000
264	C	744	PRO	0	-0.024	0.005	17.216	0.004	0.004	0.000	0.000	0.000	0.000
265	C	745	LEU	0	-0.045	-0.019	19.392	-0.011	-0.011	0.000	0.000	0.000	0.000
266	C	746	ALA	0	0.005	-0.003	21.207	-0.014	-0.014	0.000	0.000	0.000	0.000
267	C	747	LEU	0	-0.014	-0.002	22.813	0.006	0.006	0.000	0.000	0.000	0.000
268	C	748	ALA	0	0.004	-0.004	24.562	-0.006	-0.006	0.000	0.000	0.000	0.000
269	C	749	TYR	0	-0.056	-0.043	28.203	0.004	0.004	0.000	0.000	0.000	0.000
270	C	750	ASP	-1	-0.856	-0.930	29.942	-0.072	-0.072	0.000	0.000	0.000	0.000
271	C	751	THR	0	0.014	0.020	29.464	0.001	0.001	0.000	0.000	0.000	0.000
272	C	752	LEU	0	-0.046	-0.031	22.022	-0.011	-0.011	0.000	0.000	0.000	0.000
273	C	753	ASN	0	0.055	0.032	25.322	0.013	0.013	0.000	0.000	0.000	0.000
274	C	754	CYS	0	-0.047	-0.034	23.533	-0.009	-0.009	0.000	0.000	0.000	0.000
275	C	755	ILE	0	0.030	0.018	23.168	0.008	0.008	0.000	0.000	0.000	0.000
276	C	756	LEU	0	0.023	0.009	23.737	0.000	0.000	0.000	0.000	0.000	0.000
277	C	757	VAL	0	-0.029	-0.019	21.655	0.005	0.005	0.000	0.000	0.000	0.000
278	C	758	LYS	1	0.981	0.989	24.664	0.002	0.002	0.000	0.000	0.000	0.000
279	C	759	GLY	0	0.016	0.010	25.547	0.001	0.001	0.000	0.000	0.000	0.000
280	C	760	LYS	1	0.955	0.975	23.064	-0.101	-0.101	0.000	0.000	0.000	0.000
281	C	761	HIS	1	0.843	0.920	19.355	-0.085	-0.085	0.000	0.000	0.000	0.000
282	C	762	ILE	0	0.021	0.006	14.431	-0.010	-0.010	0.000	0.000	0.000	0.000
283	C	763	TRP	0	-0.013	-0.014	15.837	-0.018	-0.018	0.000	0.000	0.000	0.000
284	C	764	PRO	0	0.009	0.020	18.799	0.016	0.016	0.000	0.000	0.000	0.000
285	C	765	GLU	-1	-0.862	-0.945	21.282	0.059	0.059	0.000	0.000	0.000	0.000
286	C	766	PHE	0	-0.057	0.003	23.045	-0.010	-0.010	0.000	0.000	0.000	0.000
287	C	767	PRO	0	-0.001	-0.020	27.116	0.007	0.007	0.000	0.000	0.000	0.000
288	C	768	LEU	0	0.017	0.000	24.097	0.003	0.003	0.000	0.000	0.000	0.000
289	C	769	PRO	0	-0.033	-0.015	26.332	0.000	0.000	0.000	0.000	0.000	0.000
290	C	770	LEU	0	0.030	0.011	28.667	-0.006	-0.006	0.000	0.000	0.000	0.000
291	C	771	PRO	0	0.000	-0.003	27.947	0.001	0.001	0.000	0.000	0.000	0.000
292	C	772	SER	0	-0.066	-0.032	27.937	0.007	0.007	0.000	0.000	0.000	0.000
293	C	773	GLU	-1	-0.915	-0.966	28.407	-0.066	-0.066	0.000	0.000	0.000	0.000
294	C	774	MET	0	-0.070	-0.025	25.721	0.006	0.006	0.000	0.000	0.000	0.000
295	C	775	GLU	-1	-0.856	-0.927	28.984	-0.057	-0.057	0.000	0.000	0.000	0.000
296	C	776	ILE	0	-0.070	-0.023	27.243	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:474:PHE)