FMO DATABASE

FMODB ID: 4N71N

Calculation Name: 3CW2-C-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: C

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2021-09-06

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3286785.467081
FMO2-HF: Nuclear repulsion	3182642.357715
FMO2-HF: Total energy	-104143.109366
FMO2-MP2: Total energy	-104454.930472

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:1:MET )

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

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.
-119.536	-102.797	9.312	-12.468	-13.581	-0.145

Interaction energy analysis for fragmet #1(C:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.723 / q_NPA : 0.857

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	3	TYR	0	-0.009	0.002	3.069	9.787	13.816	0.737	-1.465	-3.301	-0.009
4	C	4	SER	0	0.042	0.011	5.049	2.480	2.506	-0.001	-0.003	-0.023	0.000
5	C	5	ARG	1	0.972	0.999	8.784	19.692	19.692	0.000	0.000	0.000	0.000
6	C	6	SER	0	-0.016	-0.006	11.954	1.378	1.378	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.930	0.957	10.201	21.833	21.833	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.009	-0.008	12.456	-0.399	-0.399	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.021	0.021	13.104	0.275	0.275	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.001	0.015	15.518	1.060	1.060	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.944	-0.984	18.697	-12.436	-12.436	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.027	-0.018	21.107	0.331	0.331	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.822	-0.926	14.834	-18.843	-18.843	0.000	0.000	0.000	0.000
14	C	14	ILE	0	-0.049	-0.022	16.549	-0.029	-0.029	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.046	-0.017	11.732	-0.802	-0.802	0.000	0.000	0.000	0.000
16	C	16	ILE	0	0.021	-0.011	9.348	1.796	1.796	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.013	0.018	9.457	-1.671	-1.671	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.049	-0.006	8.798	0.249	0.249	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.020	-0.013	10.726	-0.125	-0.125	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.937	0.972	6.601	25.811	25.811	0.000	0.000	0.000	0.000
21	C	21	GLN	0	0.101	0.059	12.691	0.439	0.439	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.071	-0.034	16.371	0.154	0.154	0.000	0.000	0.000	0.000
23	C	23	PHE	0	-0.018	-0.013	18.142	0.546	0.546	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.872	-0.924	21.749	-10.603	-10.603	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.023	-0.016	22.429	-0.169	-0.169	0.000	0.000	0.000	0.000
26	C	26	GLY	0	-0.047	-0.026	22.764	-0.274	-0.274	0.000	0.000	0.000	0.000
27	C	27	SER	0	-0.002	-0.011	18.161	-0.146	-0.146	0.000	0.000	0.000	0.000
28	C	28	TYR	0	0.043	0.029	15.220	-0.284	-0.284	0.000	0.000	0.000	0.000
29	C	29	VAL	0	0.000	0.009	12.109	-0.594	-0.594	0.000	0.000	0.000	0.000
30	C	30	SER	0	-0.007	-0.014	8.008	0.115	0.115	0.000	0.000	0.000	0.000
31	C	31	LEU	0	0.026	-0.002	8.919	-1.213	-1.213	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.847	-0.942	4.698	-34.553	-34.461	-0.001	-0.004	-0.086	0.000
33	C	33	GLU	-1	-0.830	-0.931	4.023	-33.369	-33.172	0.000	-0.063	-0.134	0.000
34	C	34	TYR	0	-0.027	-0.021	6.515	-0.069	-0.069	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.013	0.019	3.285	1.515	1.848	1.002	-0.608	-0.726	0.003
36	C	36	GLY	0	-0.048	-0.021	3.737	-1.130	-0.610	0.380	0.109	-1.009	-0.006
37	C	37	LEU	0	-0.025	-0.003	5.980	2.386	2.386	0.000	0.000	0.000	0.000
38	C	38	GLN	0	-0.010	-0.014	9.411	0.554	0.554	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.013	-0.004	11.457	0.779	0.779	0.000	0.000	0.000	0.000
40	C	40	PHE	0	-0.037	-0.032	14.358	0.378	0.378	0.000	0.000	0.000	0.000
41	C	41	LEU	0	0.023	0.029	17.405	0.059	0.059	0.000	0.000	0.000	0.000
42	C	42	PRO	0	0.029	0.030	19.801	0.337	0.337	0.000	0.000	0.000	0.000
43	C	43	TRP	0	0.127	0.033	23.464	-0.123	-0.123	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.025	-0.002	25.412	0.072	0.072	0.000	0.000	0.000	0.000
45	C	45	GLU	-1	-1.009	-1.018	23.503	-10.909	-10.909	0.000	0.000	0.000	0.000
46	C	46	VAL	0	0.037	0.032	23.261	-0.532	-0.532	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.028	-0.009	25.284	0.343	0.343	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.079	0.048	27.984	0.217	0.217	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.949	0.967	31.661	7.911	7.911	0.000	0.000	0.000	0.000
50	C	50	TRP	0	0.015	-0.004	32.494	0.158	0.158	0.000	0.000	0.000	0.000
51	C	51	VAL	0	-0.009	-0.002	33.646	-0.107	-0.107	0.000	0.000	0.000	0.000
52	C	52	LYS	1	0.953	0.998	28.534	9.513	9.513	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.028	-0.014	28.528	0.165	0.165	0.000	0.000	0.000	0.000
54	C	54	ILE	0	0.024	0.008	22.303	-0.139	-0.139	0.000	0.000	0.000	0.000
55	C	55	ARG	1	1.006	1.008	23.041	9.723	9.723	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.906	-0.961	23.150	-12.281	-12.281	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.064	-0.013	22.840	-0.384	-0.384	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.060	-0.031	18.592	-0.588	-0.588	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.976	0.999	18.792	13.375	13.375	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.870	-0.952	13.480	-18.950	-18.950	0.000	0.000	0.000	0.000
61	C	61	ASN	0	0.006	-0.003	11.233	-0.555	-0.555	0.000	0.000	0.000	0.000
62	C	62	ARG	1	0.898	0.967	12.754	14.588	14.588	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.886	0.933	5.934	37.584	37.584	0.000	0.000	0.000	0.000
64	C	64	VAL	0	-0.060	-0.029	12.507	1.415	1.415	0.000	0.000	0.000	0.000
65	C	65	ILE	0	0.006	0.001	13.635	-0.962	-0.962	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.024	0.002	14.628	1.048	1.048	0.000	0.000	0.000	0.000
67	C	67	LYS	1	0.926	0.960	17.159	12.355	12.355	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.029	0.027	15.881	0.490	0.490	0.000	0.000	0.000	0.000
69	C	69	ILE	0	-0.025	-0.019	18.613	0.422	0.422	0.000	0.000	0.000	0.000
70	C	70	ARG	1	0.937	0.963	20.806	11.722	11.722	0.000	0.000	0.000	0.000
71	C	71	VAL	0	0.018	0.023	18.817	-0.716	-0.716	0.000	0.000	0.000	0.000
72	C	72	ASP	-1	-0.876	-0.924	20.594	-11.202	-11.202	0.000	0.000	0.000	0.000
73	C	73	ARG	1	0.927	0.965	19.771	12.777	12.777	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.904	0.964	20.834	11.870	11.870	0.000	0.000	0.000	0.000
75	C	75	LYS	1	0.942	0.964	18.567	11.637	11.637	0.000	0.000	0.000	0.000
76	C	76	GLY	0	0.080	0.013	16.723	-0.753	-0.753	0.000	0.000	0.000	0.000
77	C	77	THR	0	-0.051	-0.010	17.501	0.147	0.147	0.000	0.000	0.000	0.000
78	C	78	VAL	0	0.046	0.020	14.987	0.140	0.140	0.000	0.000	0.000	0.000
79	C	79	ASP	-1	-0.853	-0.931	17.297	-13.300	-13.300	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.052	-0.026	15.810	-0.109	-0.109	0.000	0.000	0.000	0.000
81	C	81	SER	0	0.031	0.011	19.217	0.404	0.404	0.000	0.000	0.000	0.000
82	C	82	LEU	0	0.027	-0.007	19.124	-0.556	-0.556	0.000	0.000	0.000	0.000
83	C	83	LYS	1	0.909	0.927	21.507	11.506	11.506	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.861	0.950	24.744	11.211	11.211	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.022	0.010	20.060	0.097	0.097	0.000	0.000	0.000	0.000
86	C	86	THR	0	0.063	0.036	23.300	0.397	0.397	0.000	0.000	0.000	0.000
87	C	87	ASP	-1	-0.912	-0.960	23.433	-12.558	-12.558	0.000	0.000	0.000	0.000
88	C	88	ASP	-1	-0.896	-0.972	24.948	-11.634	-11.634	0.000	0.000	0.000	0.000
89	C	89	GLU	-1	-0.871	-0.989	20.658	-13.677	-13.677	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.959	0.999	19.620	12.040	12.040	0.000	0.000	0.000	0.000
91	C	91	ARG	1	0.908	0.939	19.230	11.545	11.545	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.983	1.039	19.054	14.835	14.835	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.890	0.967	12.627	21.413	21.413	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.032	0.008	14.576	-2.185	-2.185	0.000	0.000	0.000	0.000
95	C	95	LEU	0	-0.043	-0.037	14.962	-1.109	-1.109	0.000	0.000	0.000	0.000
96	C	96	GLN	0	0.061	0.027	13.423	0.458	0.458	0.000	0.000	0.000	0.000
97	C	97	TRP	0	0.042	0.028	5.985	-1.137	-1.137	0.000	0.000	0.000	0.000
98	C	98	LYS	1	0.904	0.961	10.586	15.888	15.888	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.924	0.961	12.082	16.522	16.522	0.000	0.000	0.000	0.000
100	C	100	ILE	0	0.048	0.035	7.447	-0.239	-0.239	0.000	0.000	0.000	0.000
101	C	101	GLN	0	-0.011	0.002	7.162	-3.893	-3.893	0.000	0.000	0.000	0.000
102	C	102	ARG	1	0.892	0.954	7.943	17.998	17.998	0.000	0.000	0.000	0.000
103	C	103	LEU	0	0.018	0.012	8.930	-0.240	-0.240	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.820	-0.920	3.014	-90.323	-87.670	0.060	-1.542	-1.171	-0.015
105	C	105	LYS	1	0.812	0.932	4.300	53.977	54.021	-0.001	-0.001	-0.042	0.000
106	C	106	ILE	0	0.055	0.018	7.408	0.820	0.820	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.005	0.000	7.096	2.388	2.388	0.000	0.000	0.000	0.000
108	C	108	GLU	-1	-0.878	-0.949	2.977	-74.369	-72.745	0.048	-0.863	-0.809	-0.009
109	C	109	LEU	0	-0.074	-0.022	7.088	3.859	3.859	0.000	0.000	0.000	0.000
110	C	110	VAL	0	-0.021	-0.015	10.645	1.587	1.587	0.000	0.000	0.000	0.000
111	C	111	SER	0	-0.045	-0.039	8.465	0.858	0.858	0.000	0.000	0.000	0.000
112	C	112	GLN	0	0.031	0.011	9.493	-0.124	-0.124	0.000	0.000	0.000	0.000
113	C	113	LYS	1	0.804	0.932	11.258	23.947	23.947	0.000	0.000	0.000	0.000
114	C	114	LEU	0	0.007	0.021	14.648	1.460	1.460	0.000	0.000	0.000	0.000
115	C	115	LYS	1	0.953	0.981	14.691	14.698	14.698	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.028	-0.009	11.693	0.374	0.374	0.000	0.000	0.000	0.000
117	C	117	SER	0	0.073	0.028	8.507	-2.384	-2.384	0.000	0.000	0.000	0.000
118	C	118	GLU	-1	-0.783	-0.895	2.072	-136.754	-129.533	7.088	-8.028	-6.280	-0.109
119	C	119	LYS	1	0.881	0.944	6.145	31.855	31.855	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.840	-0.928	7.482	-22.398	-22.398	0.000	0.000	0.000	0.000
121	C	121	ALA	0	-0.002	-0.009	8.372	1.663	1.663	0.000	0.000	0.000	0.000
122	C	122	TRP	0	0.001	-0.021	4.815	5.852	5.852	0.000	0.000	0.000	0.000
123	C	123	GLU	-1	-0.909	-0.946	9.298	-21.249	-21.249	0.000	0.000	0.000	0.000
124	C	124	GLN	0	-0.053	-0.032	11.494	1.650	1.650	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.010	0.010	12.461	1.518	1.518	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.009	-0.001	10.696	1.160	1.160	0.000	0.000	0.000	0.000
127	C	127	TRP	0	-0.036	-0.031	7.827	0.884	0.884	0.000	0.000	0.000	0.000
128	C	128	LYS	1	0.933	0.961	13.828	17.188	17.188	0.000	0.000	0.000	0.000
129	C	129	LEU	0	0.023	0.017	15.443	0.898	0.898	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.925	-0.979	13.835	-20.389	-20.389	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.155	-0.056	17.072	0.896	0.896	0.000	0.000	0.000	0.000
132	C	132	LYN	0	0.055	0.028	20.037	0.540	0.540	0.000	0.000	0.000	0.000
133	C	133	TYR	0	-0.047	-0.031	21.157	0.918	0.918	0.000	0.000	0.000	0.000
134	C	134	GLY	0	0.016	0.026	20.560	-0.201	-0.201	0.000	0.000	0.000	0.000
135	C	135	ASP	-1	-0.862	-0.933	15.043	-20.830	-20.830	0.000	0.000	0.000	0.000
136	C	136	PRO	0	0.055	0.014	13.434	0.557	0.557	0.000	0.000	0.000	0.000
137	C	137	ILE	0	-0.053	-0.042	12.432	0.450	0.450	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.025	-0.016	14.882	0.513	0.513	0.000	0.000	0.000	0.000
139	C	139	ALA	0	0.017	0.026	18.213	0.735	0.735	0.000	0.000	0.000	0.000
140	C	140	ILE	0	-0.031	-0.018	13.702	0.295	0.295	0.000	0.000	0.000	0.000
141	C	141	GLU	-1	-0.908	-0.968	17.184	-17.369	-17.369	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.978	1.003	19.929	13.581	13.581	0.000	0.000	0.000	0.000
143	C	143	ALA	0	-0.010	-0.019	20.367	0.618	0.618	0.000	0.000	0.000	0.000
144	C	144	VAL	0	-0.056	-0.023	19.532	0.508	0.508	0.000	0.000	0.000	0.000
145	C	145	LYS	1	0.823	0.931	22.483	12.227	12.227	0.000	0.000	0.000	0.000
146	C	146	GLU	-1	-0.897	-0.931	25.500	-10.599	-10.599	0.000	0.000	0.000	0.000
147	C	147	GLY	0	-0.035	-0.021	25.438	0.493	0.493	0.000	0.000	0.000	0.000
148	C	148	GLU	-1	-0.941	-0.985	23.903	-12.677	-12.677	0.000	0.000	0.000	0.000
149	C	149	LYS	1	0.894	0.945	24.849	10.662	10.662	0.000	0.000	0.000	0.000
150	C	150	ILE	0	0.055	0.035	21.918	-0.105	-0.105	0.000	0.000	0.000	0.000
151	C	151	LEU	0	0.031	-0.002	18.103	-0.377	-0.377	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.019	-0.004	21.675	-0.321	-0.321	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.886	-0.938	24.413	-11.254	-11.254	0.000	0.000	0.000	0.000
154	C	154	ALA	0	-0.027	-0.017	20.455	-0.034	-0.034	0.000	0.000	0.000	0.000
155	C	155	GLY	0	-0.013	-0.002	21.517	-0.199	-0.199	0.000	0.000	0.000	0.000
156	C	156	VAL	0	-0.058	-0.026	18.060	-0.256	-0.256	0.000	0.000	0.000	0.000
157	C	157	PRO	0	-0.025	-0.002	18.351	0.798	0.798	0.000	0.000	0.000	0.000
158	C	158	GLU	-1	-0.870	-0.937	21.156	-12.631	-12.631	0.000	0.000	0.000	0.000
159	C	159	ILE	0	-0.007	0.003	21.956	-0.661	-0.661	0.000	0.000	0.000	0.000
160	C	160	TRP	0	-0.016	-0.027	13.408	-0.488	-0.488	0.000	0.000	0.000	0.000
161	C	161	VAL	0	0.016	0.013	17.918	-0.966	-0.966	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.965	0.973	19.045	11.711	11.711	0.000	0.000	0.000	0.000
163	C	163	PRO	0	0.047	0.033	16.932	-0.060	-0.060	0.000	0.000	0.000	0.000
164	C	164	LEU	0	0.005	0.003	13.508	-0.760	-0.760	0.000	0.000	0.000	0.000
165	C	165	LEU	0	0.012	-0.006	16.314	-0.390	-0.390	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.960	-0.972	19.311	-14.058	-14.058	0.000	0.000	0.000	0.000
167	C	167	GLU	-1	-0.840	-0.928	13.661	-20.300	-20.300	0.000	0.000	0.000	0.000
168	C	168	ALA	0	-0.029	-0.027	15.645	-0.570	-0.570	0.000	0.000	0.000	0.000
169	C	169	SER	0	-0.034	-0.022	16.535	0.321	0.321	0.000	0.000	0.000	0.000
170	C	170	LYS	1	0.890	0.949	16.154	19.355	19.355	0.000	0.000	0.000	0.000
171	C	171	HIS	0	0.041	0.018	14.436	0.798	0.798	0.000	0.000	0.000	0.000
172	C	172	ALA	0	-0.021	-0.015	17.302	0.329	0.329	0.000	0.000	0.000	0.000
173	C	173	GLU	-1	-0.872	-0.941	20.062	-11.625	-11.625	0.000	0.000	0.000	0.000
174	C	174	GLU	-1	-0.948	-0.966	17.744	-17.460	-17.460	0.000	0.000	0.000	0.000
175	C	175	ARG	1	0.815	0.929	18.000	17.033	17.033	0.000	0.000	0.000	0.000
176	C	176	LYS	1	0.869	0.943	21.734	12.097	12.097	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.001	-0.007	25.268	0.289	0.289	0.000	0.000	0.000	0.000
178	C	178	LYS	1	0.902	0.946	28.113	9.119	9.119	0.000	0.000	0.000	0.000
179	C	179	MET	0	-0.024	0.010	31.484	0.162	0.162	0.000	0.000	0.000	0.000
180	C	180	SER	0	-0.012	-0.008	33.878	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	181	GLY	0	0.034	0.034	37.405	0.093	0.093	0.000	0.000	0.000	0.000
182	C	182	LEU	0	-0.057	-0.045	40.557	0.045	0.045	0.000	0.000	0.000	0.000
183	C	183	ILE	0	0.040	0.037	44.159	0.082	0.082	0.000	0.000	0.000	0.000
184	C	184	THR	0	-0.095	-0.058	46.787	0.096	0.096	0.000	0.000	0.000	0.000
185	C	185	VAL	0	0.032	0.025	48.644	0.013	0.013	0.000	0.000	0.000	0.000
186	C	186	ARG	1	0.934	0.955	51.602	5.788	5.788	0.000	0.000	0.000	0.000
187	C	187	THR	0	-0.001	0.016	54.322	0.071	0.071	0.000	0.000	0.000	0.000
188	C	188	ASN	0	-0.038	-0.018	56.727	-0.058	-0.058	0.000	0.000	0.000	0.000
189	C	189	GLU	-1	-0.858	-0.938	57.505	-5.437	-5.437	0.000	0.000	0.000	0.000
190	C	190	PRO	0	-0.015	-0.011	60.321	0.016	0.016	0.000	0.000	0.000	0.000
191	C	191	LEU	0	0.024	0.009	57.116	0.019	0.019	0.000	0.000	0.000	0.000
192	C	192	GLY	0	0.048	0.037	56.329	-0.106	-0.106	0.000	0.000	0.000	0.000
193	C	193	VAL	0	-0.003	-0.019	51.942	-0.118	-0.118	0.000	0.000	0.000	0.000
194	C	194	GLU	-1	-0.872	-0.947	51.956	-6.238	-6.238	0.000	0.000	0.000	0.000
195	C	195	LYS	1	0.972	0.994	51.857	5.829	5.829	0.000	0.000	0.000	0.000
196	C	196	ILE	0	-0.041	-0.017	49.229	-0.138	-0.138	0.000	0.000	0.000	0.000
197	C	197	LYS	1	0.897	0.940	47.594	6.256	6.256	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.879	-0.916	46.818	-6.452	-6.452	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.012	-0.008	47.281	-0.142	-0.142	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.050	-0.028	43.072	-0.163	-0.163	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.015	-0.020	42.672	-0.262	-0.262	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.948	0.989	42.416	7.057	7.057	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.053	-0.026	42.467	-0.113	-0.113	0.000	0.000	0.000	0.000
204	C	204	LEU	0	-0.034	-0.040	38.020	-0.176	-0.176	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.932	-0.957	37.732	-7.987	-7.987	0.000	0.000	0.000	0.000
206	C	206	ASN	0	-0.030	-0.008	35.652	-0.130	-0.130	0.000	0.000	0.000	0.000
207	C	207	ILE	0	0.009	0.009	33.664	-0.030	-0.030	0.000	0.000	0.000	0.000
208	C	208	GLU	-1	-0.933	-1.009	30.185	-10.489	-10.489	0.000	0.000	0.000	0.000
209	C	209	GLN	0	-0.008	0.018	29.454	-0.344	-0.344	0.000	0.000	0.000	0.000
210	C	210	ASP	-1	-0.933	-0.956	29.750	-9.805	-9.805	0.000	0.000	0.000	0.000
211	C	211	TYR	0	-0.041	-0.031	29.363	-0.148	-0.148	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.883	-0.927	23.578	-12.951	-12.951	0.000	0.000	0.000	0.000
213	C	213	SER	0	-0.052	-0.061	23.886	-0.557	-0.557	0.000	0.000	0.000	0.000
214	C	214	LEU	0	-0.038	-0.007	24.808	-0.278	-0.278	0.000	0.000	0.000	0.000
215	C	215	LEU	0	0.001	0.001	23.721	-0.207	-0.207	0.000	0.000	0.000	0.000
216	C	216	ASN	0	0.021	-0.013	27.701	0.326	0.326	0.000	0.000	0.000	0.000
217	C	217	ILE	0	0.041	0.034	31.417	-0.016	-0.016	0.000	0.000	0.000	0.000
218	C	218	LYS	1	0.891	0.945	34.239	9.402	9.402	0.000	0.000	0.000	0.000
219	C	219	ILE	0	0.024	0.013	37.945	0.005	0.005	0.000	0.000	0.000	0.000
220	C	220	TYR	0	-0.030	0.002	38.789	0.243	0.243	0.000	0.000	0.000	0.000
221	C	221	THR	0	0.040	0.002	43.326	0.018	0.018	0.000	0.000	0.000	0.000
222	C	222	ILE	0	-0.050	-0.016	45.542	-0.064	-0.064	0.000	0.000	0.000	0.000
223	C	223	GLY	0	-0.014	-0.012	47.264	0.082	0.082	0.000	0.000	0.000	0.000
224	C	224	ALA	0	0.040	0.012	50.993	0.005	0.005	0.000	0.000	0.000	0.000
225	C	225	PRO	0	-0.005	-0.002	53.235	-0.017	-0.017	0.000	0.000	0.000	0.000
226	C	226	ARG	1	0.937	0.974	49.101	6.329	6.329	0.000	0.000	0.000	0.000
227	C	227	TYR	0	0.018	0.006	45.935	-0.025	-0.025	0.000	0.000	0.000	0.000
228	C	228	ARG	1	0.892	0.955	39.448	7.930	7.930	0.000	0.000	0.000	0.000
229	C	229	VAL	0	0.023	0.026	38.221	-0.011	-0.011	0.000	0.000	0.000	0.000
230	C	230	ASP	-1	-0.820	-0.928	35.489	-8.735	-8.735	0.000	0.000	0.000	0.000
231	C	231	VAL	0	0.057	0.025	31.150	-0.026	-0.026	0.000	0.000	0.000	0.000
232	C	232	VAL	0	-0.008	-0.007	28.071	-0.052	-0.052	0.000	0.000	0.000	0.000
233	C	233	GLY	0	0.091	0.044	26.385	-0.083	-0.083	0.000	0.000	0.000	0.000
234	C	234	THR	0	-0.058	0.001	21.262	-0.278	-0.278	0.000	0.000	0.000	0.000
235	C	235	ASN	0	-0.026	-0.039	22.236	-0.503	-0.503	0.000	0.000	0.000	0.000
236	C	236	PRO	0	0.023	0.017	24.194	0.450	0.450	0.000	0.000	0.000	0.000
237	C	237	LYS	1	0.934	0.975	26.907	10.971	10.971	0.000	0.000	0.000	0.000
238	C	238	GLU	-1	-0.774	-0.895	25.619	-11.397	-11.397	0.000	0.000	0.000	0.000
239	C	239	ALA	0	-0.011	0.015	28.686	0.373	0.373	0.000	0.000	0.000	0.000
240	C	240	SER	0	-0.051	-0.051	30.591	0.382	0.382	0.000	0.000	0.000	0.000
241	C	241	GLU	-1	-0.959	-0.976	30.593	-9.931	-9.931	0.000	0.000	0.000	0.000
242	C	242	ALA	0	0.079	0.038	32.114	0.338	0.338	0.000	0.000	0.000	0.000
243	C	243	LEU	0	-0.070	-0.035	34.002	0.331	0.331	0.000	0.000	0.000	0.000
244	C	244	ASN	0	0.004	-0.021	36.263	0.405	0.405	0.000	0.000	0.000	0.000
245	C	245	GLN	0	0.041	0.045	36.728	0.290	0.290	0.000	0.000	0.000	0.000
246	C	246	ILE	0	0.011	0.010	35.996	0.236	0.236	0.000	0.000	0.000	0.000
247	C	247	ILE	0	-0.023	-0.029	39.679	0.274	0.274	0.000	0.000	0.000	0.000
248	C	248	SER	0	0.002	-0.003	41.767	0.172	0.172	0.000	0.000	0.000	0.000
249	C	249	ASN	0	0.003	-0.002	40.488	0.318	0.318	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.037	-0.005	42.677	0.173	0.173	0.000	0.000	0.000	0.000
251	C	251	ILE	0	-0.038	-0.023	45.755	0.197	0.197	0.000	0.000	0.000	0.000
252	C	252	LYS	1	0.802	0.909	46.626	7.005	7.005	0.000	0.000	0.000	0.000
253	C	253	ILE	0	0.008	-0.003	45.921	0.096	0.096	0.000	0.000	0.000	0.000
254	C	254	GLY	0	0.029	0.031	48.999	0.106	0.106	0.000	0.000	0.000	0.000
255	C	255	LYS	1	0.884	0.932	51.056	6.369	6.369	0.000	0.000	0.000	0.000
256	C	256	GLU	-1	-0.835	-0.916	50.274	-6.435	-6.435	0.000	0.000	0.000	0.000
257	C	257	GLU	-1	-0.887	-0.937	52.302	-5.979	-5.979	0.000	0.000	0.000	0.000
258	C	258	ASN	0	-0.054	-0.011	55.020	0.016	0.016	0.000	0.000	0.000	0.000
259	C	259	VAL	0	-0.028	-0.030	51.666	0.045	0.045	0.000	0.000	0.000	0.000
260	C	260	ASP	-1	-0.942	-0.968	52.974	-6.028	-6.028	0.000	0.000	0.000	0.000
261	C	261	ILE	0	0.032	0.021	46.761	-0.058	-0.058	0.000	0.000	0.000	0.000
262	C	262	SER	0	-0.002	0.000	49.931	-0.024	-0.024	0.000	0.000	0.000	0.000
263	C	263	VAL	0	0.002	-0.009	44.869	-0.027	-0.027	0.000	0.000	0.000	0.000
264	C	264	VAL	0	-0.057	-0.047	47.131	0.158	0.158	0.000	0.000	0.000	0.000
265	C	265	LYS	1	0.914	0.968	47.379	6.475	6.475	0.000	0.000	0.000	0.000
266	C	266	LYS	0	0.074	0.046	46.275	-0.254	-0.254	0.000	0.000	0.000	0.000

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