FMO DATABASE

FMODB ID: 2J91R

Calculation Name: 4M66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M66

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QZL0

Base Structure: X-ray

Registration Date: 2023-09-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3704555.548334
FMO2-HF: Nuclear repulsion	3598839.332648
FMO2-HF: Total energy	-105716.215685
FMO2-MP2: Total energy	-106026.846807

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:15:PRO)

Summations of interaction energy for fragment #1(A:15:PRO)

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.
-6.313	-0.564	1.139	-2.693	-4.196	-0.013

Interaction energy analysis for fragmet #1(A:15:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.010

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	17	VAL	0	0.006	0.010	3.700	-0.975	1.312	-0.022	-1.054	-1.212	0.002
4	A	18	SER	0	0.057	0.030	5.677	0.282	0.282	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.931	0.940	9.279	0.349	0.349	0.000	0.000	0.000	0.000
6	A	20	GLU	-1	-0.962	-0.977	12.260	-0.207	-0.207	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.900	-0.955	8.063	-0.440	-0.440	0.000	0.000	0.000	0.000
8	A	22	LEU	0	-0.070	-0.026	9.232	0.001	0.001	0.000	0.000	0.000	0.000
9	A	23	LYS	1	0.933	0.969	12.645	0.368	0.368	0.000	0.000	0.000	0.000
10	A	24	LYS	1	0.899	0.960	16.253	0.289	0.289	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.053	-0.024	17.671	0.050	0.050	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.880	-0.945	19.944	-0.292	-0.292	0.000	0.000	0.000	0.000
13	A	27	PHE	0	-0.005	0.004	20.192	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	28	VAL	0	0.017	0.011	19.310	0.014	0.014	0.000	0.000	0.000	0.000
15	A	29	GLY	0	0.034	0.011	21.317	0.028	0.028	0.000	0.000	0.000	0.000
16	A	30	LYS	1	0.935	0.966	21.131	0.182	0.182	0.000	0.000	0.000	0.000
17	A	31	GLY	0	0.013	0.000	22.139	0.019	0.019	0.000	0.000	0.000	0.000
18	A	32	GLY	0	-0.024	-0.006	22.256	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	33	PHE	0	0.013	0.016	17.965	0.001	0.001	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.004	-0.009	17.440	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	35	VAL	0	-0.047	-0.019	17.443	0.041	0.041	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.007	0.012	15.903	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	37	PHE	0	0.004	-0.006	16.298	0.061	0.061	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.928	0.991	15.917	0.274	0.274	0.000	0.000	0.000	0.000
25	A	39	ALA	0	-0.029	-0.018	13.459	0.037	0.037	0.000	0.000	0.000	0.000
26	A	40	HIS	0	-0.026	-0.024	14.829	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	41	HIS	0	-0.002	0.005	6.974	0.132	0.132	0.000	0.000	0.000	0.000
28	A	42	ARG	1	0.908	0.939	11.913	0.430	0.430	0.000	0.000	0.000	0.000
29	A	43	THR	0	0.006	0.008	9.970	0.025	0.025	0.000	0.000	0.000	0.000
30	A	44	TRP	0	-0.039	-0.022	4.584	-0.192	-0.086	-0.001	-0.003	-0.102	0.000
31	A	45	ASN	0	-0.035	-0.007	11.557	0.040	0.040	0.000	0.000	0.000	0.000
32	A	46	HIS	0	-0.007	-0.001	10.519	0.019	0.019	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.804	-0.899	13.528	-0.468	-0.468	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.060	-0.031	9.321	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	49	ALA	0	-0.013	-0.019	12.433	0.096	0.096	0.000	0.000	0.000	0.000
36	A	50	VAL	0	-0.014	-0.015	11.028	-0.173	-0.173	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.880	0.925	11.978	0.641	0.641	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.008	0.008	12.604	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	53	VAL	0	0.002	0.006	12.928	0.083	0.083	0.000	0.000	0.000	0.000
40	A	54	ASN	0	0.037	0.011	14.732	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	55	SER	0	0.106	0.028	14.953	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.931	0.978	15.802	0.153	0.153	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.920	0.947	16.639	0.222	0.222	0.000	0.000	0.000	0.000
44	A	58	ILE	0	0.063	0.044	9.813	0.017	0.017	0.000	0.000	0.000	0.000
45	A	59	SER	0	0.002	0.006	11.259	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	60	TRP	0	-0.011	-0.006	12.207	0.043	0.043	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.793	-0.879	11.377	-0.524	-0.524	0.000	0.000	0.000	0.000
48	A	62	VAL	0	0.020	0.003	6.529	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.899	0.964	8.800	0.060	0.060	0.000	0.000	0.000	0.000
50	A	64	ALA	0	-0.055	-0.029	10.934	0.059	0.059	0.000	0.000	0.000	0.000
51	A	65	MET	0	0.025	-0.002	9.022	0.014	0.014	0.000	0.000	0.000	0.000
52	A	66	VAL	0	-0.027	0.001	4.564	-0.104	-0.037	-0.001	-0.003	-0.063	0.000
53	A	67	ASN	0	-0.056	-0.032	6.572	0.051	0.051	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.025	0.007	8.978	0.076	0.076	0.000	0.000	0.000	0.000
55	A	69	ARG	1	0.924	0.950	7.312	-0.289	-0.289	0.000	0.000	0.000	0.000
56	A	70	ASN	0	0.038	-0.007	12.232	0.049	0.049	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.874	-0.928	14.799	-0.282	-0.282	0.000	0.000	0.000	0.000
58	A	72	ASN	0	0.039	0.034	16.963	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.041	-0.017	13.096	0.009	0.009	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.026	0.000	11.549	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	75	LEU	0	0.015	0.011	7.136	0.020	0.020	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.041	-0.022	4.587	-0.162	-0.060	-0.001	-0.006	-0.094	0.000
63	A	77	LEU	0	-0.012	-0.015	4.249	-0.377	-0.115	-0.001	-0.040	-0.222	0.000
64	A	78	GLY	0	0.030	0.007	2.500	-5.218	-2.694	1.151	-1.636	-2.039	-0.015
65	A	79	VAL	0	-0.027	-0.004	3.472	1.237	1.707	0.015	0.065	-0.550	0.000
66	A	80	THR	0	0.002	0.008	5.306	-0.469	-0.538	-0.001	-0.016	0.086	0.000
67	A	81	GLU	-1	-0.800	-0.870	8.100	-0.377	-0.377	0.000	0.000	0.000	0.000
68	A	82	ASP	-1	-0.930	-0.976	10.140	-0.436	-0.436	0.000	0.000	0.000	0.000
69	A	83	LEU	0	-0.023	-0.020	11.839	0.029	0.029	0.000	0.000	0.000	0.000
70	A	84	GLN	0	0.007	-0.006	15.337	0.042	0.042	0.000	0.000	0.000	0.000
71	A	85	TRP	0	0.004	-0.019	13.923	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.850	-0.931	19.696	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	87	PHE	0	-0.022	-0.015	23.102	0.013	0.013	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.018	0.007	18.708	0.011	0.011	0.000	0.000	0.000	0.000
75	A	89	SER	0	-0.009	-0.015	18.775	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	90	GLY	0	-0.020	-0.012	15.690	0.027	0.027	0.000	0.000	0.000	0.000
77	A	91	GLN	0	-0.034	-0.012	8.385	0.099	0.099	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.008	-0.007	10.115	0.113	0.113	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.008	0.022	7.582	-0.359	-0.359	0.000	0.000	0.000	0.000
80	A	94	VAL	0	0.008	0.013	6.400	0.275	0.275	0.000	0.000	0.000	0.000
81	A	95	THR	0	0.007	-0.007	7.178	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.990	0.999	9.575	0.481	0.481	0.000	0.000	0.000	0.000
83	A	97	PHE	0	0.031	0.020	11.900	0.046	0.046	0.000	0.000	0.000	0.000
84	A	98	MET	0	-0.036	-0.011	14.204	0.039	0.039	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.928	-0.971	17.966	-0.263	-0.263	0.000	0.000	0.000	0.000
86	A	100	ASN	0	-0.024	0.002	21.170	0.024	0.024	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.008	0.015	21.734	0.018	0.018	0.000	0.000	0.000	0.000
88	A	102	SER	0	-0.007	-0.017	21.547	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.050	0.021	23.224	0.015	0.015	0.000	0.000	0.000	0.000
90	A	104	ALA	0	0.019	0.002	25.804	0.014	0.014	0.000	0.000	0.000	0.000
91	A	105	GLY	0	-0.019	0.004	26.890	0.010	0.010	0.000	0.000	0.000	0.000
92	A	106	LEU	0	0.016	-0.003	28.150	0.009	0.009	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.107	-0.024	30.253	0.012	0.012	0.000	0.000	0.000	0.000
94	A	108	GLN	0	0.055	0.035	31.103	0.007	0.007	0.000	0.000	0.000	0.000
95	A	109	PRO	0	0.011	-0.009	34.222	0.004	0.004	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.941	-0.962	36.169	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	111	ALA	0	-0.020	-0.007	33.366	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	PRO	0	-0.006	0.014	33.746	0.006	0.006	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.878	0.920	33.484	0.102	0.102	0.000	0.000	0.000	0.000
100	A	114	PRO	0	0.030	0.016	33.195	0.006	0.006	0.000	0.000	0.000	0.000
101	A	115	TRP	0	0.090	0.041	34.148	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	116	PRO	0	0.002	0.000	34.134	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	LEU	0	0.003	0.013	27.594	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.015	0.002	29.751	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	119	CYS	0	-0.033	-0.005	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	120	ARG	1	0.908	0.968	26.208	0.141	0.141	0.000	0.000	0.000	0.000
107	A	121	LEU	0	0.006	0.011	25.030	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.009	0.003	26.123	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	123	GLN	0	0.012	0.014	27.163	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	GLU	-1	-0.801	-0.882	22.843	-0.162	-0.162	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.004	-0.003	22.801	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	126	VAL	0	0.018	0.020	23.690	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.010	0.004	22.923	0.004	0.004	0.000	0.000	0.000	0.000
114	A	128	GLY	0	0.012	0.013	19.701	0.005	0.005	0.000	0.000	0.000	0.000
115	A	129	MET	0	-0.031	-0.014	20.057	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	130	CYS	0	-0.067	-0.023	22.479	0.015	0.015	0.000	0.000	0.000	0.000
117	A	131	TYR	0	0.020	0.021	14.099	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.023	0.015	16.261	0.016	0.016	0.000	0.000	0.000	0.000
119	A	133	HIS	0	-0.086	-0.063	18.992	0.028	0.028	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.110	-0.056	20.221	0.019	0.019	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.057	-0.007	15.441	0.016	0.016	0.000	0.000	0.000	0.000
122	A	136	ASP	-1	-0.930	-0.940	18.447	0.063	0.063	0.000	0.000	0.000	0.000
123	A	137	PRO	0	-0.013	-0.021	17.449	0.019	0.019	0.000	0.000	0.000	0.000
124	A	138	PRO	0	-0.002	-0.016	18.664	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.023	-0.001	14.886	0.003	0.003	0.000	0.000	0.000	0.000
126	A	140	LEU	0	-0.046	-0.019	18.813	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	141	HIS	0	0.027	0.012	18.233	0.016	0.016	0.000	0.000	0.000	0.000
128	A	142	ARG	1	0.859	0.907	20.285	0.106	0.106	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.814	-0.892	21.198	-0.200	-0.200	0.000	0.000	0.000	0.000
130	A	144	LEU	0	0.026	0.026	22.658	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	145	LYS	1	0.940	0.957	23.627	0.218	0.218	0.000	0.000	0.000	0.000
132	A	146	PRO	0	0.078	0.038	24.197	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	147	SER	0	0.003	-0.006	23.350	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	148	ASN	0	-0.093	-0.038	20.012	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.020	-0.005	19.850	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.008	-0.011	16.000	0.008	0.008	0.000	0.000	0.000	0.000
137	A	151	LEU	0	0.008	0.010	19.824	0.019	0.019	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.830	-0.924	17.927	-0.268	-0.268	0.000	0.000	0.000	0.000
139	A	153	PRO	0	-0.010	-0.016	18.147	0.017	0.017	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.931	-0.964	21.282	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.066	-0.032	22.901	0.020	0.020	0.000	0.000	0.000	0.000
142	A	156	HIS	1	0.817	0.868	20.693	0.187	0.187	0.000	0.000	0.000	0.000
143	A	157	ALA	0	0.045	0.021	20.940	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	158	LYS	1	0.814	0.908	14.706	0.322	0.322	0.000	0.000	0.000	0.000
145	A	159	LEU	0	-0.009	-0.001	17.727	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.010	-0.006	15.301	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	161	ASP	-1	-0.919	-0.958	15.082	-0.336	-0.336	0.000	0.000	0.000	0.000
148	A	162	PHE	0	0.045	0.013	13.034	0.047	0.047	0.000	0.000	0.000	0.000
149	A	163	GLY	0	0.008	0.001	15.329	0.010	0.010	0.000	0.000	0.000	0.000
150	A	164	LEU	0	-0.044	-0.027	16.458	0.030	0.030	0.000	0.000	0.000	0.000
151	A	165	SER	0	-0.009	0.004	16.310	0.017	0.017	0.000	0.000	0.000	0.000
152	A	166	THR	0	-0.090	-0.042	17.709	0.008	0.008	0.000	0.000	0.000	0.000
153	A	167	PHE	0	0.049	0.020	13.570	0.001	0.001	0.000	0.000	0.000	0.000
154	A	168	GLN	0	-0.025	-0.027	19.540	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	169	GLY	0	-0.001	0.006	23.054	0.011	0.011	0.000	0.000	0.000	0.000
156	A	170	GLY	0	-0.022	0.001	21.235	0.008	0.008	0.000	0.000	0.000	0.000
157	A	186	GLY	0	0.056	0.016	30.079	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	187	THR	0	-0.080	-0.058	25.880	0.009	0.009	0.000	0.000	0.000	0.000
159	A	188	LEU	0	0.063	0.033	28.481	0.003	0.003	0.000	0.000	0.000	0.000
160	A	189	ALA	0	-0.003	0.012	31.630	0.007	0.007	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.067	-0.088	28.433	0.007	0.007	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.016	0.013	28.209	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.752	-0.866	30.345	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.052	0.016	32.333	0.002	0.002	0.000	0.000	0.000	0.000
165	A	194	GLU	-1	-0.811	-0.873	34.844	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	195	LEU	0	-0.061	-0.038	28.941	0.003	0.003	0.000	0.000	0.000	0.000
167	A	196	LEU	0	-0.069	-0.015	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	197	PHE	0	0.001	-0.021	35.514	0.005	0.005	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.913	0.957	36.823	0.034	0.034	0.000	0.000	0.000	0.000
170	A	199	VAL	0	-0.009	0.023	37.578	0.004	0.004	0.000	0.000	0.000	0.000
171	A	200	ASN	0	-0.009	-0.002	32.697	0.005	0.005	0.000	0.000	0.000	0.000
172	A	201	LEU	0	0.007	0.004	33.376	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	202	LYS	1	0.867	0.928	24.769	0.057	0.057	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.031	0.022	25.899	0.001	0.001	0.000	0.000	0.000	0.000
175	A	204	SER	0	0.050	0.015	27.183	0.006	0.006	0.000	0.000	0.000	0.000
176	A	205	LYS	1	0.999	0.989	24.513	0.026	0.026	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.105	0.050	27.030	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	207	SER	0	-0.069	-0.032	27.771	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	208	ASP	-1	-0.747	-0.875	23.510	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	209	VAL	0	-0.026	-0.003	26.795	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	210	TYR	0	0.007	0.003	29.703	0.002	0.002	0.000	0.000	0.000	0.000
182	A	211	SER	0	-0.033	-0.025	27.314	0.000	0.000	0.000	0.000	0.000	0.000
183	A	212	PHE	0	0.032	0.002	27.706	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	213	GLY	0	0.052	0.031	29.414	0.001	0.001	0.000	0.000	0.000	0.000
185	A	214	ILE	0	-0.066	-0.026	31.724	0.002	0.002	0.000	0.000	0.000	0.000
186	A	215	LEU	0	-0.025	-0.012	26.358	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	216	VAL	0	-0.018	-0.008	30.698	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	217	TRP	0	0.001	-0.027	32.995	0.001	0.001	0.000	0.000	0.000	0.000
189	A	218	ALA	0	0.032	0.013	31.998	0.002	0.002	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.024	-0.010	30.277	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	220	LEU	0	-0.075	-0.043	33.294	0.004	0.004	0.000	0.000	0.000	0.000
192	A	221	ALA	0	-0.029	-0.020	36.940	0.004	0.004	0.000	0.000	0.000	0.000
193	A	222	GLY	0	-0.030	-0.011	35.622	0.002	0.002	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.814	0.886	35.096	0.086	0.086	0.000	0.000	0.000	0.000
195	A	224	GLU	-1	-0.784	-0.863	29.477	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	225	ALA	0	-0.024	-0.010	33.532	0.007	0.007	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.979	-0.991	33.763	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	227	LEU	0	-0.026	-0.023	34.897	0.007	0.007	0.000	0.000	0.000	0.000
199	A	228	VAL	0	-0.042	-0.021	34.625	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	229	ASP	-1	-0.963	-0.972	35.636	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	242	GLN	0	-0.018	-0.022	41.611	0.000	0.000	0.000	0.000	0.000	0.000
202	A	243	SER	0	-0.002	0.003	41.942	0.001	0.001	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.828	0.926	38.162	0.062	0.062	0.000	0.000	0.000	0.000
204	A	245	PRO	0	0.024	0.018	36.766	0.003	0.003	0.000	0.000	0.000	0.000
205	A	246	PRO	0	0.010	0.029	40.020	0.003	0.003	0.000	0.000	0.000	0.000
206	A	247	LEU	0	0.070	0.021	42.076	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	248	THR	0	-0.045	-0.030	44.071	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.801	-0.863	41.268	-0.079	-0.079	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.033	-0.003	39.316	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	PRO	0	0.040	0.022	41.237	0.004	0.004	0.000	0.000	0.000	0.000
211	A	252	PRO	0	-0.007	-0.003	44.182	0.000	0.000	0.000	0.000	0.000	0.000
212	A	253	GLY	0	0.026	0.011	44.661	0.002	0.002	0.000	0.000	0.000	0.000
213	A	254	SER	0	-0.002	-0.002	45.205	0.003	0.003	0.000	0.000	0.000	0.000
214	A	255	PRO	0	0.032	-0.002	45.142	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	256	GLU	-1	-0.940	-0.964	42.702	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	257	THR	0	-0.085	-0.078	40.500	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	258	PRO	0	0.029	0.028	40.283	0.001	0.001	0.000	0.000	0.000	0.000
218	A	259	GLY	0	0.049	0.052	39.577	0.001	0.001	0.000	0.000	0.000	0.000
219	A	260	LEU	0	-0.019	-0.008	39.539	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	261	GLU	-1	-0.877	-0.954	40.322	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	262	LYS	1	0.999	1.001	39.387	0.047	0.047	0.000	0.000	0.000	0.000
222	A	263	LEU	0	-0.019	0.000	34.626	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	264	LYS	1	0.892	0.935	37.506	0.059	0.059	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.932	-0.965	39.968	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	266	LEU	0	-0.008	-0.009	32.916	0.001	0.001	0.000	0.000	0.000	0.000
226	A	267	MET	0	-0.041	-0.003	35.531	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	268	ILE	0	-0.028	-0.016	36.590	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	269	HIS	0	-0.044	-0.013	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	270	CYS	0	-0.005	-0.006	33.340	0.000	0.000	0.000	0.000	0.000	0.000
230	A	271	TRP	0	0.076	0.023	34.526	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	272	GLY	0	0.049	0.040	36.263	0.001	0.001	0.000	0.000	0.000	0.000
232	A	273	SER	0	-0.058	-0.058	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	274	GLN	0	0.013	0.023	38.506	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	275	SER	0	-0.025	-0.042	33.929	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	GLU	-1	-0.909	-0.960	35.274	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	277	ASN	0	-0.043	-0.027	37.180	0.004	0.004	0.000	0.000	0.000	0.000
237	A	278	ARG	1	0.693	0.831	32.724	0.063	0.063	0.000	0.000	0.000	0.000
238	A	279	PRO	0	0.028	0.030	33.607	0.003	0.003	0.000	0.000	0.000	0.000
239	A	280	SER	0	-0.046	-0.047	29.843	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	281	PHE	0	0.078	-0.011	26.123	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	282	GLN	0	0.017	0.001	25.950	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	283	ASP	-1	-0.844	-0.895	29.709	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	284	CYS	0	-0.067	-0.030	30.464	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	GLU	-1	-0.810	-0.890	27.947	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	286	PRO	0	0.015	0.016	30.699	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.964	0.994	33.920	0.042	0.042	0.000	0.000	0.000	0.000
247	A	288	THR	0	0.027	-0.019	30.163	0.000	0.000	0.000	0.000	0.000	0.000
248	A	289	ASN	0	-0.007	-0.012	31.129	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	290	GLU	-1	-1.022	-1.012	32.496	-0.043	-0.043	0.000	0.000	0.000	0.000
250	A	291	VAL	0	-0.014	-0.018	35.253	0.001	0.001	0.000	0.000	0.000	0.000
251	A	292	TYR	0	0.015	0.008	29.296	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	293	ASN	0	0.008	-0.028	33.803	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	294	LEU	0	-0.048	-0.008	35.560	0.003	0.003	0.000	0.000	0.000	0.000
254	A	295	VAL	0	-0.006	-0.001	34.851	0.001	0.001	0.000	0.000	0.000	0.000
255	A	296	LYS	1	0.884	0.944	32.717	0.058	0.058	0.000	0.000	0.000	0.000
256	A	297	ASP	-1	-0.906	-0.939	34.026	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	298	LYS	1	0.946	0.971	36.269	0.064	0.064	0.000	0.000	0.000	0.000
258	A	299	VAL	0	0.003	0.005	30.936	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	300	ASP	-1	-0.893	-0.952	30.489	-0.103	-0.103	0.000	0.000	0.000	0.000
260	A	301	ALA	0	-0.022	-0.010	32.327	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	302	ALA	0	0.038	0.016	33.261	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	303	VAL	0	0.003	-0.003	27.700	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	304	SER	0	-0.050	-0.022	30.349	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	305	GLU	-1	-0.921	-0.955	32.309	-0.098	-0.098	0.000	0.000	0.000	0.000
265	A	306	VAL	0	0.016	-0.007	28.995	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	307	LYS	1	0.930	0.965	26.099	0.148	0.148	0.000	0.000	0.000	0.000
267	A	308	HIS	0	-0.003	0.011	29.469	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	309	TYR	0	0.001	0.003	31.282	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	310	LEU	0	0.007	-0.004	26.169	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	311	SER	0	-0.095	-0.029	28.908	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	312	GLN	0	-0.090	-0.037	29.955	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:PRO)