FMO DATABASE

FMODB ID: N913Q

Calculation Name: 2OTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTN

Chain ID: A

ChEMBL ID:

UniProt ID: Q81XR2

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:

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3995386.850216
FMO2-HF: Nuclear repulsion	3879314.627005
FMO2-HF: Total energy	-116072.223211
FMO2-MP2: Total energy	-116399.546581

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:-5:VAL)

Summations of interaction energy for fragment #1(A:-5:VAL)

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.
-0.686	1.633	0.757	-1.313	-1.762	-0.009

Interaction energy analysis for fragmet #1(A:-5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.030

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	ARG	1	0.955	0.965	2.654	-2.072	0.211	0.758	-1.308	-1.732	-0.009
4	A	-2	GLY	0	-0.013	0.007	5.002	0.445	0.481	-0.001	-0.005	-0.030	0.000
5	A	-1	SER	0	-0.034	-0.018	8.750	0.009	0.009	0.000	0.000	0.000	0.000
6	A	0	HIS	0	-0.010	-0.003	11.296	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.032	-0.018	14.360	0.010	0.010	0.000	0.000	0.000	0.000
8	A	2	SER	0	0.008	-0.002	17.835	0.005	0.005	0.000	0.000	0.000	0.000
9	A	3	GLN	0	-0.025	-0.028	20.035	0.000	0.000	0.000	0.000	0.000	0.000
10	A	4	PHE	0	0.039	0.036	21.477	0.008	0.008	0.000	0.000	0.000	0.000
11	A	5	SER	0	0.012	0.011	25.418	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	6	PHE	0	-0.019	-0.005	28.000	0.009	0.009	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.031	-0.035	29.897	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.909	0.988	32.203	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	9	MET	0	-0.036	-0.020	33.471	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.051	0.032	35.126	0.004	0.004	0.000	0.000	0.000	0.000
17	A	11	GLY	0	0.042	0.021	37.587	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	12	LEU	0	-0.071	-0.031	39.616	0.002	0.002	0.000	0.000	0.000	0.000
19	A	13	GLY	0	0.058	0.017	39.397	0.000	0.000	0.000	0.000	0.000	0.000
20	A	14	ASN	0	-0.013	0.009	33.323	0.002	0.002	0.000	0.000	0.000	0.000
21	A	15	SER	0	-0.052	-0.053	34.112	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	TYR	0	0.010	0.010	28.816	0.003	0.003	0.000	0.000	0.000	0.000
23	A	17	ILE	0	-0.011	-0.020	26.999	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	18	TYR	0	-0.017	-0.008	28.110	0.010	0.010	0.000	0.000	0.000	0.000
25	A	19	VAL	0	0.045	0.007	24.710	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	20	ASN	0	0.037	0.019	27.848	0.016	0.016	0.000	0.000	0.000	0.000
27	A	21	MET	0	0.007	-0.013	22.069	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	22	PHE	0	-0.030	-0.015	26.671	0.008	0.008	0.000	0.000	0.000	0.000
29	A	23	GLU	-1	-1.012	-1.004	28.957	0.032	0.032	0.000	0.000	0.000	0.000
30	A	24	GLU	-1	-0.863	-0.934	24.855	0.020	0.020	0.000	0.000	0.000	0.000
31	A	25	GLN	0	-0.067	-0.040	21.049	0.013	0.013	0.000	0.000	0.000	0.000
32	A	26	ILE	0	0.000	-0.010	17.557	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	27	PRO	0	-0.004	0.013	13.984	0.016	0.016	0.000	0.000	0.000	0.000
34	A	28	GLU	-1	-0.759	-0.881	14.969	0.288	0.288	0.000	0.000	0.000	0.000
35	A	29	GLU	-1	-0.973	-0.990	9.696	0.560	0.560	0.000	0.000	0.000	0.000
36	A	30	ASP	-1	-0.832	-0.913	11.962	0.108	0.108	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.041	-0.015	14.144	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	32	ALA	0	0.034	0.022	15.552	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	33	LEU	0	0.025	0.016	12.479	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	34	VAL	0	-0.006	-0.023	16.156	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	35	ALA	0	0.001	0.005	18.763	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	36	GLU	-1	-0.897	-0.931	17.810	0.045	0.045	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.840	0.909	16.527	0.048	0.048	0.000	0.000	0.000	0.000
44	A	38	VAL	0	-0.019	-0.003	20.696	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	39	SER	0	0.031	-0.001	23.879	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	40	ASN	0	0.022	0.019	23.570	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	41	ILE	0	0.033	0.012	25.631	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	42	ASN	0	-0.079	-0.020	26.550	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	43	THR	0	-0.047	-0.039	22.839	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.010	0.010	24.127	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	45	ILE	0	-0.088	-0.033	25.362	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	46	GLY	0	-0.005	0.001	27.988	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.141	-0.080	28.588	0.001	0.001	0.000	0.000	0.000	0.000
54	A	48	ASP	-1	-0.791	-0.881	29.124	0.037	0.037	0.000	0.000	0.000	0.000
55	A	49	GLY	0	0.024	0.005	26.169	0.008	0.008	0.000	0.000	0.000	0.000
56	A	50	MET	0	-0.075	-0.019	21.050	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	51	ILE	0	-0.026	-0.011	25.934	0.011	0.011	0.000	0.000	0.000	0.000
58	A	52	LEU	0	0.004	-0.004	21.941	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.002	-0.009	26.627	0.002	0.002	0.000	0.000	0.000	0.000
60	A	54	CYS	0	-0.030	-0.008	26.224	0.003	0.003	0.000	0.000	0.000	0.000
61	A	55	PRO	0	0.086	0.039	27.211	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.086	-0.060	28.912	0.009	0.009	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.893	-0.939	29.684	0.129	0.129	0.000	0.000	0.000	0.000
64	A	58	VAL	0	-0.084	-0.050	32.493	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.035	-0.009	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	60	PRO	0	0.011	0.016	35.059	0.003	0.003	0.000	0.000	0.000	0.000
67	A	61	VAL	0	-0.003	-0.001	32.905	0.001	0.001	0.000	0.000	0.000	0.000
68	A	62	LYS	1	0.960	0.993	24.750	-0.165	-0.165	0.000	0.000	0.000	0.000
69	A	63	MET	0	-0.073	-0.019	29.752	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	64	ARG	1	0.708	0.838	19.807	-0.215	-0.215	0.000	0.000	0.000	0.000
71	A	65	MET	0	-0.011	0.009	26.480	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	66	PHE	0	0.020	0.001	19.601	0.012	0.012	0.000	0.000	0.000	0.000
73	A	67	ASN	0	0.026	0.003	24.165	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	68	ASN	0	-0.019	-0.019	23.522	0.009	0.009	0.000	0.000	0.000	0.000
75	A	69	ASP	-1	-0.794	-0.879	21.877	0.101	0.101	0.000	0.000	0.000	0.000
76	A	70	GLY	0	-0.009	0.003	19.093	0.011	0.011	0.000	0.000	0.000	0.000
77	A	71	SER	0	-0.075	-0.055	19.511	0.030	0.030	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.826	-0.908	21.254	0.187	0.187	0.000	0.000	0.000	0.000
79	A	73	GLY	0	-0.015	-0.015	22.848	0.006	0.006	0.000	0.000	0.000	0.000
80	A	74	LYS	1	0.910	0.951	26.302	-0.118	-0.118	0.000	0.000	0.000	0.000
81	A	75	SER	0	0.084	0.040	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	76	CYS	0	-0.035	-0.022	31.975	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	77	GLY	0	0.050	0.019	35.230	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	78	ASN	0	-0.044	0.001	33.317	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	79	GLY	0	0.095	0.026	33.556	0.005	0.005	0.000	0.000	0.000	0.000
86	A	80	LEU	0	0.028	0.012	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	81	ARG	1	0.911	0.968	36.447	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	82	CYS	0	-0.032	-0.004	35.656	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	83	VAL	0	0.041	0.013	32.672	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	84	ALA	0	0.011	0.014	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	85	LYS	1	0.888	0.942	38.952	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.043	-0.019	33.234	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	87	ALA	0	0.023	-0.007	36.363	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	88	TYR	0	0.043	0.024	37.503	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	89	GLU	-1	-0.878	-0.953	40.355	0.024	0.024	0.000	0.000	0.000	0.000
96	A	90	HIS	1	0.789	0.893	36.238	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	91	LYS	1	0.937	0.967	38.126	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	92	LEU	0	0.006	0.020	33.950	0.000	0.000	0.000	0.000	0.000	0.000
99	A	93	VAL	0	-0.041	-0.013	37.694	0.004	0.004	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.955	-0.973	40.662	0.039	0.039	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.899	-0.950	44.198	0.041	0.041	0.000	0.000	0.000	0.000
102	A	96	THR	0	-0.040	-0.030	44.680	0.001	0.001	0.000	0.000	0.000	0.000
103	A	97	VAL	0	-0.003	0.007	45.485	0.001	0.001	0.000	0.000	0.000	0.000
104	A	98	PHE	0	-0.012	0.004	38.993	0.001	0.001	0.000	0.000	0.000	0.000
105	A	99	THR	0	0.022	0.002	39.010	0.000	0.000	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.015	-0.003	33.947	0.000	0.000	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.832	-0.903	30.061	0.128	0.128	0.000	0.000	0.000	0.000
108	A	102	THR	0	-0.028	-0.044	30.942	0.002	0.002	0.000	0.000	0.000	0.000
109	A	103	LEU	0	0.072	0.022	25.603	0.001	0.001	0.000	0.000	0.000	0.000
110	A	104	ALA	0	-0.118	-0.063	29.591	0.003	0.003	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.044	0.039	32.899	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	106	ILE	0	-0.018	0.010	34.809	0.000	0.000	0.000	0.000	0.000	0.000
113	A	107	VAL	0	-0.002	0.015	36.700	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	108	THR	0	0.036	0.013	38.763	0.001	0.001	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.028	-0.023	40.338	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	110	GLU	-1	-0.929	-0.965	42.391	0.036	0.036	0.000	0.000	0.000	0.000
117	A	111	VAL	0	-0.071	-0.026	42.826	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	112	THR	0	-0.005	0.001	45.770	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	113	VAL	0	-0.026	-0.025	47.024	0.000	0.000	0.000	0.000	0.000	0.000
120	A	114	GLU	-1	-0.870	-0.937	49.306	0.020	0.020	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.949	-0.981	50.752	0.013	0.013	0.000	0.000	0.000	0.000
122	A	116	GLY	0	-0.056	-0.025	48.988	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	117	LYS	1	0.890	0.946	43.680	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	118	VAL	0	0.010	0.007	43.347	0.000	0.000	0.000	0.000	0.000	0.000
125	A	119	THR	0	-0.034	-0.006	44.927	0.000	0.000	0.000	0.000	0.000	0.000
126	A	120	LEU	0	-0.002	-0.008	45.782	0.000	0.000	0.000	0.000	0.000	0.000
127	A	121	ALA	0	-0.005	0.003	42.383	0.001	0.001	0.000	0.000	0.000	0.000
128	A	122	LYS	1	0.957	0.971	44.376	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	123	ILE	0	-0.019	-0.013	39.581	0.002	0.002	0.000	0.000	0.000	0.000
130	A	124	ASP	-1	-0.846	-0.927	42.510	0.053	0.053	0.000	0.000	0.000	0.000
131	A	125	MET	0	-0.070	-0.044	39.566	0.004	0.004	0.000	0.000	0.000	0.000
132	A	126	GLY	0	0.033	0.035	41.844	0.003	0.003	0.000	0.000	0.000	0.000
133	A	127	ALA	0	-0.006	-0.006	43.544	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	128	PRO	0	-0.007	-0.002	44.447	0.003	0.003	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.894	0.952	38.411	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	130	LEU	0	0.021	-0.008	45.797	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	131	THR	0	0.020	0.021	46.553	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	132	ARG	1	0.814	0.905	46.238	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	133	ALA	0	0.008	-0.013	43.781	0.002	0.002	0.000	0.000	0.000	0.000
140	A	134	GLU	-1	-0.907	-0.957	42.105	0.061	0.061	0.000	0.000	0.000	0.000
141	A	135	ILE	0	-0.093	-0.011	41.666	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	PRO	0	0.010	0.009	38.663	0.001	0.001	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.046	-0.032	41.827	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	138	LEU	0	-0.006	0.009	44.170	0.001	0.001	0.000	0.000	0.000	0.000
145	A	139	GLY	0	0.011	0.004	46.788	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	140	GLU	-1	-0.943	-0.980	50.217	0.043	0.043	0.000	0.000	0.000	0.000
147	A	141	GLY	0	0.001	0.000	52.926	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	142	GLU	-1	-0.861	-0.951	50.139	0.046	0.046	0.000	0.000	0.000	0.000
149	A	143	THR	0	-0.036	0.016	53.626	0.000	0.000	0.000	0.000	0.000	0.000
150	A	144	PRO	0	-0.044	-0.040	56.953	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	145	PHE	0	0.054	0.015	53.063	0.001	0.001	0.000	0.000	0.000	0.000
152	A	146	ILE	0	0.017	0.019	48.850	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	147	ARG	1	0.949	0.970	52.632	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	148	GLU	-1	-0.848	-0.911	51.875	0.034	0.034	0.000	0.000	0.000	0.000
155	A	149	ASN	0	-0.038	-0.034	54.765	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	150	PHE	0	0.035	0.017	50.081	0.001	0.001	0.000	0.000	0.000	0.000
157	A	151	LEU	0	-0.038	-0.014	55.020	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	152	TYR	0	0.041	0.016	51.128	0.001	0.001	0.000	0.000	0.000	0.000
159	A	153	ASN	0	-0.012	-0.014	55.118	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	154	ASN	0	-0.027	-0.023	56.913	0.000	0.000	0.000	0.000	0.000	0.000
161	A	155	HIS	0	0.032	0.050	58.091	0.000	0.000	0.000	0.000	0.000	0.000
162	A	156	ARG	1	0.903	0.942	58.509	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	157	TYR	0	0.029	0.016	54.817	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	158	ALA	0	-0.009	-0.028	55.687	0.000	0.000	0.000	0.000	0.000	0.000
165	A	159	PHE	0	0.005	0.016	49.507	0.000	0.000	0.000	0.000	0.000	0.000
166	A	160	THR	0	-0.023	-0.007	51.503	0.000	0.000	0.000	0.000	0.000	0.000
167	A	161	ALA	0	-0.017	0.003	47.328	0.000	0.000	0.000	0.000	0.000	0.000
168	A	162	VAL	0	0.015	0.000	45.943	0.000	0.000	0.000	0.000	0.000	0.000
169	A	163	SER	0	0.002	0.013	40.929	0.001	0.001	0.000	0.000	0.000	0.000
170	A	164	MET	0	-0.017	-0.004	41.659	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	165	GLY	0	-0.035	-0.013	38.094	0.002	0.002	0.000	0.000	0.000	0.000
172	A	166	ASN	0	-0.006	-0.016	36.754	0.004	0.004	0.000	0.000	0.000	0.000
173	A	167	PRO	0	0.080	0.051	38.157	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	168	HIS	1	0.743	0.858	40.928	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	169	ALA	0	0.046	0.030	44.206	0.000	0.000	0.000	0.000	0.000	0.000
176	A	170	VAL	0	0.000	0.010	47.362	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	171	ILE	0	-0.015	-0.013	49.959	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	172	PHE	0	-0.040	-0.024	52.747	0.000	0.000	0.000	0.000	0.000	0.000
179	A	173	VAL	0	-0.066	-0.043	54.757	0.000	0.000	0.000	0.000	0.000	0.000
180	A	174	ASP	-1	-0.918	-0.975	57.291	0.018	0.018	0.000	0.000	0.000	0.000
181	A	175	ASP	-1	-0.825	-0.905	58.146	0.015	0.015	0.000	0.000	0.000	0.000
182	A	176	VAL	0	-0.088	-0.044	52.496	0.001	0.001	0.000	0.000	0.000	0.000
183	A	177	GLU	-1	-0.934	-0.965	53.188	0.016	0.016	0.000	0.000	0.000	0.000
184	A	178	GLN	0	-0.047	-0.024	54.415	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	179	ALA	0	0.009	0.027	52.042	0.000	0.000	0.000	0.000	0.000	0.000
186	A	180	PRO	0	-0.017	-0.005	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	181	LEU	0	0.023	-0.004	46.149	0.001	0.001	0.000	0.000	0.000	0.000
188	A	182	THR	0	0.014	-0.015	45.182	0.002	0.002	0.000	0.000	0.000	0.000
189	A	183	THR	0	-0.065	-0.017	46.584	0.000	0.000	0.000	0.000	0.000	0.000
190	A	184	LEU	0	-0.020	-0.010	48.537	0.000	0.000	0.000	0.000	0.000	0.000
191	A	185	GLY	0	0.044	0.025	46.023	0.002	0.002	0.000	0.000	0.000	0.000
192	A	186	PRO	0	0.035	0.017	42.635	0.002	0.002	0.000	0.000	0.000	0.000
193	A	187	VAL	0	-0.052	-0.022	43.692	0.002	0.002	0.000	0.000	0.000	0.000
194	A	188	LEU	0	-0.024	-0.009	46.217	0.001	0.001	0.000	0.000	0.000	0.000
195	A	189	GLU	-1	-0.797	-0.897	38.498	0.045	0.045	0.000	0.000	0.000	0.000
196	A	190	THR	0	-0.069	-0.049	39.647	0.003	0.003	0.000	0.000	0.000	0.000
197	A	191	HIS	0	0.035	0.026	41.955	0.001	0.001	0.000	0.000	0.000	0.000
198	A	192	GLU	-1	-0.903	-0.957	43.459	0.041	0.041	0.000	0.000	0.000	0.000
199	A	193	MET	0	-0.059	-0.014	44.115	0.002	0.002	0.000	0.000	0.000	0.000
200	A	194	PHE	0	0.017	-0.008	42.030	0.001	0.001	0.000	0.000	0.000	0.000
201	A	195	PRO	0	0.011	0.007	39.270	0.000	0.000	0.000	0.000	0.000	0.000
202	A	196	GLU	-1	-0.915	-0.957	35.034	0.085	0.085	0.000	0.000	0.000	0.000
203	A	197	ARG	1	0.872	0.946	35.846	-0.049	-0.049	0.000	0.000	0.000	0.000
204	A	198	VAL	0	-0.031	-0.004	39.393	0.002	0.002	0.000	0.000	0.000	0.000
205	A	199	ASN	0	-0.047	-0.024	38.595	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	200	VAL	0	0.021	0.007	42.015	0.000	0.000	0.000	0.000	0.000	0.000
207	A	201	GLU	-1	-0.760	-0.869	44.217	0.040	0.040	0.000	0.000	0.000	0.000
208	A	202	PHE	0	-0.027	-0.022	47.618	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	203	ILE	0	0.003	-0.016	50.883	0.000	0.000	0.000	0.000	0.000	0.000
210	A	204	GLU	-1	-0.800	-0.892	53.270	0.018	0.018	0.000	0.000	0.000	0.000
211	A	205	ILE	0	-0.021	-0.023	56.272	0.001	0.001	0.000	0.000	0.000	0.000
212	A	206	LEU	0	-0.004	0.005	57.560	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	207	ASN	0	-0.047	-0.047	60.219	0.000	0.000	0.000	0.000	0.000	0.000
214	A	208	GLU	-1	-0.921	-0.968	60.206	0.022	0.022	0.000	0.000	0.000	0.000
215	A	209	GLU	-1	-0.952	-0.965	58.330	0.024	0.024	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.860	-0.913	56.308	0.020	0.020	0.000	0.000	0.000	0.000
217	A	211	MET	0	-0.033	-0.010	52.529	0.000	0.000	0.000	0.000	0.000	0.000
218	A	212	ASN	0	0.004	0.019	53.158	0.001	0.001	0.000	0.000	0.000	0.000
219	A	213	PHE	0	0.030	0.009	44.906	0.001	0.001	0.000	0.000	0.000	0.000
220	A	214	ARG	1	0.851	0.922	47.457	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.025	0.009	42.607	0.001	0.001	0.000	0.000	0.000	0.000
222	A	216	TRP	0	-0.011	-0.007	40.869	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	217	GLU	-1	-0.842	-0.936	37.229	0.047	0.047	0.000	0.000	0.000	0.000
224	A	218	ARG	1	0.867	0.926	35.284	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	219	GLY	0	-0.085	-0.031	34.453	0.003	0.003	0.000	0.000	0.000	0.000
226	A	220	SER	0	-0.019	-0.004	34.731	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	221	GLY	0	0.038	0.015	36.221	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	222	VAL	0	-0.051	-0.014	39.929	0.001	0.001	0.000	0.000	0.000	0.000
229	A	223	THR	0	-0.029	-0.021	37.891	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	224	GLN	0	0.001	-0.017	40.926	0.000	0.000	0.000	0.000	0.000	0.000
231	A	225	ALA	0	-0.007	-0.006	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	226	CYS	0	0.008	0.044	39.838	0.003	0.003	0.000	0.000	0.000	0.000
233	A	227	GLY	0	0.037	0.010	40.344	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	228	THR	0	0.049	0.017	38.784	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	229	GLY	0	0.080	0.016	41.604	0.000	0.000	0.000	0.000	0.000	0.000
236	A	230	ALA	0	0.011	0.014	43.835	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	231	CYS	0	-0.019	-0.010	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	232	ALA	0	0.023	0.010	44.989	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	233	ALA	0	0.001	0.001	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	234	VAL	0	0.032	0.024	49.692	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	235	VAL	0	0.003	0.005	48.344	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	236	ALA	0	-0.001	-0.008	50.872	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	237	SER	0	-0.017	-0.040	52.515	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	238	ILE	0	-0.006	0.014	53.579	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	239	LEU	0	-0.043	-0.016	51.992	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	240	ASN	0	-0.160	-0.109	55.423	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	241	GLY	0	-0.015	-0.001	58.553	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	242	LYS	1	0.872	0.948	58.806	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	243	MET	0	0.017	0.043	56.239	0.000	0.000	0.000	0.000	0.000	0.000
250	A	244	GLU	-1	-0.876	-0.944	59.166	0.025	0.025	0.000	0.000	0.000	0.000
251	A	245	ARG	1	0.855	0.924	53.379	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	246	GLY	0	-0.029	-0.020	55.456	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	247	LYS	1	0.914	0.972	56.563	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	248	GLU	-1	-0.995	-1.003	52.557	0.031	0.031	0.000	0.000	0.000	0.000
255	A	249	ILE	0	0.060	0.024	53.468	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	250	THR	0	-0.020	-0.004	52.455	0.001	0.001	0.000	0.000	0.000	0.000
257	A	251	VAL	0	-0.043	-0.026	48.834	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	252	HIS	1	0.820	0.876	50.216	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	253	LEU	0	-0.024	-0.015	44.465	0.000	0.000	0.000	0.000	0.000	0.000
260	A	254	ALA	0	-0.015	-0.008	45.847	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	255	GLY	0	-0.019	-0.011	44.343	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	256	GLY	0	-0.021	-0.013	45.371	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	257	ASP	-1	-0.830	-0.893	47.780	0.022	0.022	0.000	0.000	0.000	0.000
264	A	258	LEU	0	-0.065	-0.046	43.866	0.002	0.002	0.000	0.000	0.000	0.000
265	A	259	MET	0	-0.023	0.001	48.129	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	260	ILE	0	0.005	-0.013	46.837	0.002	0.002	0.000	0.000	0.000	0.000
267	A	261	ALA	0	0.073	0.058	50.010	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	262	TRP	0	-0.018	-0.005	50.277	0.002	0.002	0.000	0.000	0.000	0.000
269	A	263	THR	0	0.004	-0.013	50.739	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	264	GLU	-1	-0.860	-0.944	53.001	0.033	0.033	0.000	0.000	0.000	0.000
271	A	265	GLU	-1	-0.943	-0.964	51.572	0.039	0.039	0.000	0.000	0.000	0.000
272	A	266	GLY	0	-0.031	-0.017	50.408	0.002	0.002	0.000	0.000	0.000	0.000
273	A	267	ASN	0	-0.023	-0.010	45.630	0.003	0.003	0.000	0.000	0.000	0.000
274	A	268	VAL	0	0.014	0.006	45.948	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	269	LEU	0	-0.017	0.005	45.673	0.002	0.002	0.000	0.000	0.000	0.000
276	A	270	MET	0	0.008	-0.005	41.077	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	271	LYS	1	0.951	0.981	44.893	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	272	GLY	0	0.033	0.021	45.069	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	273	PRO	0	0.061	0.042	44.268	0.001	0.001	0.000	0.000	0.000	0.000
280	A	274	ALA	0	0.004	-0.014	39.973	0.003	0.003	0.000	0.000	0.000	0.000
281	A	275	GLU	-1	-0.923	-0.951	40.416	0.018	0.018	0.000	0.000	0.000	0.000
282	A	276	VAL	0	-0.042	-0.023	37.751	0.002	0.002	0.000	0.000	0.000	0.000
283	A	277	ILE	0	-0.013	0.009	36.357	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	278	CYS	0	-0.041	-0.035	34.453	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	279	ARG	1	0.971	0.982	34.053	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	280	GLY	0	-0.015	-0.007	32.631	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	281	VAL	0	0.044	0.042	27.468	0.006	0.006	0.000	0.000	0.000	0.000
288	A	282	TYR	0	-0.007	-0.001	21.284	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	283	GLU	-1	-0.907	-0.950	23.465	-0.063	-0.063	0.000	0.000	0.000	0.000
290	A	284	TYR	0	-0.058	-0.026	16.900	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	285	LYS	1	0.894	0.934	14.465	0.297	0.297	0.000	0.000	0.000	0.000
292	A	286	ILE	0	0.003	0.010	11.221	0.013	0.013	0.000	0.000	0.000	0.000
293	A	287	GLU	-1	-0.898	-0.946	8.695	-0.525	-0.525	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:VAL)