FMO DATABASE

FMODB ID: 6Y94Z

Calculation Name: 4CBV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CBV

Chain ID: A

ChEMBL ID:

UniProt ID: Q79CK7

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3470677.586676
FMO2-HF: Nuclear repulsion	3366667.205818
FMO2-HF: Total energy	-104010.380858
FMO2-MP2: Total energy	-104318.821176

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(A:1:MET)

Summations of interaction energy for fragment #1(A: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.
-15.753	-8.78	18.929	-9.987	-15.913	-0.054

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

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 : 0.019

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	A	3	VAL	0	0.001	0.013	3.074	-3.544	-0.094	0.243	-1.665	-2.028	0.000
4	A	4	LEU	0	-0.011	-0.012	4.698	0.661	0.764	-0.001	-0.018	-0.084	0.000
5	A	5	ILE	0	0.010	0.006	8.000	0.164	0.164	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.027	-0.003	10.208	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.798	-0.920	13.705	-0.391	-0.391	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.853	-0.929	16.145	-0.363	-0.363	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.029	0.009	19.283	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.048	0.006	18.777	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.909	-0.950	19.263	-0.245	-0.245	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.001	-0.015	17.061	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.078	-0.017	14.942	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.067	0.024	14.459	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.727	0.850	15.900	0.193	0.193	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.031	0.005	9.447	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.853	-0.939	10.934	-0.860	-0.860	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.843	0.919	11.690	0.173	0.173	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.043	-0.020	11.235	0.046	0.046	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.031	0.007	6.414	0.158	0.158	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.814	-0.883	7.906	-0.853	-0.853	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.827	-0.903	10.178	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.049	0.029	7.636	0.113	0.113	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.077	-0.019	6.128	0.077	0.077	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.783	0.889	7.754	0.575	0.575	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.879	-0.922	11.189	0.273	0.273	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.083	-0.071	8.496	0.182	0.182	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.023	9.769	0.122	0.122	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.038	0.026	4.282	0.100	0.415	0.005	-0.052	-0.267	0.000
30	A	30	PRO	0	-0.006	0.013	2.636	-2.142	-0.613	0.309	-0.808	-1.030	0.002
31	A	31	ILE	0	0.036	0.015	1.856	-8.668	-10.030	10.921	-4.890	-4.669	-0.052
32	A	32	SER	0	-0.058	-0.029	3.411	1.281	2.423	0.005	-0.455	-0.692	0.001
33	A	33	TYR	0	-0.013	-0.038	5.319	-0.749	-0.749	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.879	0.967	7.907	1.547	1.547	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.015	0.009	10.757	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.014	-0.017	12.950	0.062	0.062	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.067	0.049	15.996	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.805	0.885	18.834	0.379	0.379	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.043	0.014	18.876	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.998	0.992	19.382	0.284	0.284	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.825	-0.872	17.638	-0.633	-0.633	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.040	0.007	10.940	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.924	-0.976	15.359	-0.449	-0.449	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.908	-0.946	17.663	-0.459	-0.459	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.105	-0.085	12.459	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.002	0.001	12.867	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.977	-0.978	14.013	-0.398	-0.398	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.173	-0.082	13.617	0.107	0.107	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.780	-0.852	10.093	-1.087	-1.087	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.763	-0.893	5.046	-1.016	-0.919	-0.001	-0.003	-0.092	0.000
51	A	51	VAL	0	-0.008	-0.016	8.646	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.014	0.003	6.695	0.102	0.102	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.026	0.030	5.091	-0.956	-0.907	-0.001	-0.002	-0.045	0.000
54	A	54	LEU	0	0.002	0.031	2.254	0.740	-0.661	4.424	-0.566	-2.458	-0.002
55	A	55	TYR	0	-0.054	-0.070	4.530	-0.271	-0.247	-0.001	-0.008	-0.015	0.000
56	A	56	PHE	0	0.014	-0.010	4.933	0.160	0.160	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.019	0.003	9.043	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.069	0.071	12.650	0.071	0.071	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.033	-0.029	15.999	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.855	-0.933	19.091	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.038	0.036	17.307	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.029	-0.029	21.649	0.028	0.028	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.004	0.009	24.753	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.031	0.003	24.751	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.750	-0.865	23.947	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.814	0.882	22.459	0.177	0.177	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.892	0.947	21.310	0.285	0.285	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.022	-0.010	17.792	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.054	-0.035	17.142	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.832	-0.900	19.576	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.002	0.009	15.749	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.029	0.009	15.158	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.071	-0.030	16.112	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.008	0.008	17.726	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.028	0.011	11.790	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.779	0.893	11.660	0.375	0.375	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.073	-0.035	15.695	0.054	0.054	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.006	0.001	16.434	0.048	0.048	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.024	-0.022	10.442	0.131	0.131	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.023	0.022	13.667	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.053	-0.072	10.860	0.056	0.056	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.043	0.005	8.464	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.035	0.008	4.823	0.234	0.234	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.007	-0.003	7.541	-0.247	-0.247	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.006	0.006	7.191	0.160	0.160	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.046	-0.021	9.946	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.011	0.010	11.313	0.071	0.071	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.030	-0.040	14.041	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.080	0.051	17.855	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.773	0.898	21.342	0.200	0.200	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.048	-0.008	21.445	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.910	-0.958	22.510	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.045	-0.043	21.759	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.067	0.048	19.972	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.002	-0.017	20.798	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.084	-0.051	22.810	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.044	0.037	16.872	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.031	0.006	19.219	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.899	0.957	21.585	0.112	0.112	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.013	0.006	20.581	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.016	-0.009	20.967	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.024	0.025	15.112	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.042	-0.029	15.009	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.021	-0.010	12.718	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.038	0.006	7.214	0.050	0.050	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.743	-0.836	10.696	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.033	-0.020	12.262	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.032	-0.020	11.727	0.049	0.049	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.807	-0.897	14.931	-0.172	-0.172	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.775	0.844	16.898	0.368	0.368	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.853	-0.926	18.300	-0.167	-0.167	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.077	-0.014	18.347	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.034	0.011	20.271	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.723	-0.869	18.236	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.953	-0.948	17.305	0.065	0.065	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.003	-0.015	17.184	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.005	0.000	13.317	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.816	0.885	13.066	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.846	0.894	12.056	-0.226	-0.226	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.742	0.841	12.422	0.082	0.082	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.022	0.014	8.412	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.768	-0.869	7.300	0.484	0.484	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.009	0.006	7.554	0.253	0.253	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.033	-0.036	5.965	0.055	0.055	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.028	0.022	2.915	-1.623	-0.546	0.303	-0.285	-1.095	0.002
126	A	126	PHE	0	-0.021	-0.033	3.988	1.052	1.564	0.009	-0.153	-0.368	-0.001
127	A	127	TYR	0	0.005	0.008	6.411	0.068	0.068	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.008	-0.013	2.198	-1.824	-1.198	2.709	-0.962	-2.372	-0.004
129	A	129	LYS	1	0.880	0.936	4.426	-2.794	-2.383	0.005	-0.075	-0.341	0.000
130	A	130	SER	0	0.004	0.001	5.669	-0.511	-0.501	-0.001	-0.009	-0.001	0.000
131	A	131	MET	0	-0.034	-0.008	8.781	-0.255	-0.255	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.002	0.010	6.518	-0.272	-0.272	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.018	-0.011	4.237	-0.432	-0.210	0.002	-0.033	-0.191	0.000
134	A	134	GLU	-1	-0.849	-0.920	7.489	2.468	2.468	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.046	-0.004	10.451	-0.212	-0.212	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.946	-0.991	13.322	0.737	0.737	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.961	-0.966	16.348	0.415	0.415	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.083	-0.025	13.749	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.019	-0.001	17.168	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.825	-0.889	19.928	0.161	0.161	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.039	0.012	13.240	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.047	-0.030	16.836	0.023	0.023	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.835	-0.915	12.824	0.687	0.687	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.085	-0.060	13.228	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.065	0.018	8.335	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.056	-0.011	11.555	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.845	0.906	11.433	-0.299	-0.299	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.047	0.028	7.980	-0.166	-0.166	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.042	-0.002	6.634	0.277	0.277	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.865	-0.939	5.062	2.442	2.611	-0.001	-0.003	-0.165	0.000
151	A	151	LEU	0	-0.067	-0.016	7.997	-0.340	-0.340	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.858	0.921	10.374	-0.814	-0.814	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.004	0.022	11.784	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.049	0.036	14.457	0.044	0.044	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.018	-0.017	17.789	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.084	-0.041	20.829	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.749	-0.842	18.189	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.059	-0.001	18.322	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.006	0.017	21.724	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.046	-0.058	24.313	0.019	0.019	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.020	0.022	19.530	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.809	-0.892	22.732	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.004	0.004	22.560	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.051	-0.028	20.776	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.005	-0.001	23.524	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.020	0.021	19.653	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.025	-0.002	20.792	0.022	0.022	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.046	-0.030	17.086	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.932	0.968	14.922	0.297	0.297	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.061	-0.010	17.392	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.835	0.890	17.971	0.104	0.104	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.006	0.013	16.457	0.030	0.030	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.002	-0.005	19.505	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.079	0.026	21.711	0.029	0.029	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.822	0.891	22.601	0.023	0.023	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.064	-0.039	22.271	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.058	0.034	16.386	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.003	0.006	19.564	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.878	0.950	12.557	0.565	0.565	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.806	-0.893	16.688	-0.179	-0.179	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.010	-0.011	12.859	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.021	0.013	10.908	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.070	0.016	13.757	0.081	0.081	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.036	-0.016	16.437	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.004	0.017	20.117	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.029	-0.001	22.648	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.760	-0.855	17.945	0.303	0.303	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.030	0.017	18.500	0.027	0.027	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.026	-0.029	20.712	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.989	-0.988	22.992	0.176	0.176	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.829	0.896	15.738	-0.395	-0.395	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.751	-0.863	21.802	0.188	0.188	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.906	0.960	24.225	-0.192	-0.192	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.013	-0.003	26.421	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.022	0.009	23.209	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.146	-0.059	26.334	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.825	0.887	23.838	-0.192	-0.192	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.015	-0.012	20.684	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.023	-0.036	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.019	0.037	28.755	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.035	0.005	30.131	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.024	0.002	31.314	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.934	0.951	30.802	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.017	-0.013	27.677	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.051	0.022	26.978	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.008	-0.007	22.943	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.011	-0.012	25.310	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.034	0.024	24.368	0.024	0.024	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.029	-0.036	26.397	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.030	0.026	28.261	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.030	-0.030	24.908	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.094	-0.043	29.072	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.738	0.838	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.827	-0.919	35.189	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.062	-0.036	36.897	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.733	-0.840	39.147	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.906	0.932	41.318	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.938	0.964	43.631	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.031	-0.032	41.795	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.080	-0.050	40.151	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.763	-0.858	37.081	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.077	-0.046	32.728	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.013	0.007	34.343	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.042	0.019	28.259	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.028	0.012	30.239	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.815	-0.895	29.054	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.828	-0.876	32.433	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.007	0.010	28.652	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.783	0.862	32.079	0.022	0.022	0.000	0.000	0.000	0.000
230	A	230	CYS	0	0.019	0.033	30.790	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.040	-0.006	29.525	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.075	0.053	32.268	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.060	-0.037	34.495	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.886	0.934	33.024	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.023	-0.004	38.824	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.929	0.955	40.940	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.012	0.008	34.931	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.923	1.012	37.599	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.957	0.968	39.720	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.033	0.003	37.605	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.972	1.017	33.619	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.871	-0.925	37.070	0.038	0.038	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.072	-0.047	39.870	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.004	0.006	33.021	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.808	-0.909	34.230	0.061	0.061	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.921	0.963	36.931	-0.043	-0.043	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.842	0.920	39.088	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	248	SER	0	0.046	0.028	34.479	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.012	0.002	33.883	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.886	0.959	37.239	-0.076	-0.076	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.030	-0.005	36.567	-0.004	-0.004	0.000	0.000	0.000	0.000

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