FMO DATABASE

FMODB ID: 2JY7R

Calculation Name: 3TTL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TTL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I6J0

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5143875.105174
FMO2-HF: Nuclear repulsion	5015107.409315
FMO2-HF: Total energy	-128767.695859
FMO2-MP2: Total energy	-129148.276407

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:28:SER)

Summations of interaction energy for fragment #1(A:28:SER)

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.
-10.994	-3.856	5.203	-5.432	-6.909	-0.024

Interaction energy analysis for fragmet #1(A:28:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.038

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	30	HIS	0	0.023	0.020	2.831	1.632	4.062	0.219	-1.038	-1.611	-0.001
4	A	31	ILE	0	-0.010	-0.006	5.639	-0.626	-0.560	-0.001	-0.004	-0.062	0.000
5	A	32	TYR	0	-0.002	-0.001	8.719	0.098	0.098	0.000	0.000	0.000	0.000
6	A	33	ASN	0	0.022	-0.009	11.905	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	34	TRP	0	0.059	0.029	14.688	0.026	0.026	0.000	0.000	0.000	0.000
8	A	35	THR	0	-0.047	-0.046	16.676	0.013	0.013	0.000	0.000	0.000	0.000
9	A	36	ASP	-1	-0.874	-0.909	17.348	0.024	0.024	0.000	0.000	0.000	0.000
10	A	37	TYR	0	0.012	-0.018	17.363	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	38	ILE	0	0.002	0.011	13.547	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.072	0.050	16.981	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	40	PRO	0	-0.010	-0.005	16.189	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	41	THR	0	-0.087	-0.061	15.649	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	42	THR	0	0.028	0.030	13.575	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	43	LEU	0	0.047	0.027	8.981	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	44	LYS	1	0.988	0.987	10.193	0.100	0.100	0.000	0.000	0.000	0.000
18	A	45	ASP	-1	-0.858	-0.904	11.778	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	46	PHE	0	0.054	0.019	7.056	0.018	0.018	0.000	0.000	0.000	0.000
20	A	47	THR	0	-0.019	-0.019	6.948	0.076	0.076	0.000	0.000	0.000	0.000
21	A	48	LYS	1	0.792	0.893	9.296	0.200	0.200	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.846	-0.885	12.523	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	50	SER	0	-0.022	-0.011	9.291	0.038	0.038	0.000	0.000	0.000	0.000
24	A	51	GLY	0	-0.021	-0.007	8.895	0.123	0.123	0.000	0.000	0.000	0.000
25	A	52	ILE	0	-0.045	-0.010	4.296	0.003	0.144	-0.001	-0.013	-0.127	0.000
26	A	53	ASP	-1	-0.877	-0.923	2.680	-3.890	-2.902	0.324	-0.515	-0.797	-0.002
27	A	54	VAL	0	-0.051	-0.034	2.343	-4.719	-3.312	3.965	-2.899	-2.473	-0.027
28	A	55	SER	0	-0.010	0.008	2.797	-2.147	-0.484	0.689	-0.802	-1.550	0.006
29	A	56	TYR	0	0.005	-0.007	4.107	-0.856	-0.772	0.005	-0.053	-0.036	0.000
30	A	57	ASP	-1	-0.825	-0.877	7.833	0.689	0.689	0.000	0.000	0.000	0.000
31	A	58	VAL	0	-0.044	-0.043	10.526	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	59	PHE	0	-0.084	-0.025	14.220	0.005	0.005	0.000	0.000	0.000	0.000
33	A	60	ASP	-1	-0.895	-0.956	17.504	0.092	0.092	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.025	-0.023	20.841	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	62	ASN	0	-0.016	-0.028	21.295	0.013	0.013	0.000	0.000	0.000	0.000
36	A	63	GLU	-1	-0.850	-0.932	22.134	0.065	0.065	0.000	0.000	0.000	0.000
37	A	64	THR	0	-0.025	-0.005	18.241	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	65	LEU	0	-0.006	0.016	16.162	0.011	0.011	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.853	-0.933	18.856	0.051	0.051	0.000	0.000	0.000	0.000
40	A	67	GLY	0	0.003	-0.002	21.588	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	68	LYS	1	0.879	0.930	13.713	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	69	LEU	0	0.005	0.004	16.061	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	70	VAL	0	-0.050	-0.021	18.847	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	71	SER	0	-0.075	-0.034	19.144	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	72	GLY	0	-0.005	0.011	19.110	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	73	HIS	0	-0.023	-0.024	11.498	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	74	SER	0	0.005	0.015	13.510	0.023	0.023	0.000	0.000	0.000	0.000
48	A	75	GLY	0	-0.007	0.017	9.516	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	76	TYR	0	-0.096	-0.085	8.045	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	77	ASP	-1	-0.795	-0.918	6.284	-0.888	-0.888	0.000	0.000	0.000	0.000
51	A	78	ILE	0	-0.036	-0.020	9.613	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.010	-0.002	11.481	0.070	0.070	0.000	0.000	0.000	0.000
53	A	80	VAL	0	-0.005	-0.017	14.203	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	81	PRO	0	-0.017	0.012	17.064	0.002	0.002	0.000	0.000	0.000	0.000
55	A	82	SER	0	0.114	0.053	20.259	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	83	ASN	0	0.063	0.001	23.856	0.001	0.001	0.000	0.000	0.000	0.000
57	A	84	ASN	0	-0.019	-0.006	26.040	0.000	0.000	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.025	0.012	21.032	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	86	LEU	0	0.027	0.002	21.197	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	87	GLY	0	0.041	0.023	24.445	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.813	0.914	27.937	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	89	GLN	0	0.007	0.003	23.611	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	90	ILE	0	0.002	0.032	24.661	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	91	GLN	0	-0.057	-0.028	25.694	0.000	0.000	0.000	0.000	0.000	0.000
65	A	92	ALA	0	-0.012	0.002	25.195	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	93	GLY	0	-0.052	-0.027	23.780	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	94	ALA	0	-0.001	0.004	20.450	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	95	PHE	0	0.010	0.001	17.893	0.002	0.002	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.052	-0.031	14.156	0.005	0.005	0.000	0.000	0.000	0.000
70	A	97	LYS	1	0.827	0.897	19.141	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	98	LEU	0	0.007	0.009	17.638	0.001	0.001	0.000	0.000	0.000	0.000
72	A	99	ASP	-1	-0.808	-0.891	18.127	0.050	0.050	0.000	0.000	0.000	0.000
73	A	100	LYS	1	0.832	0.896	19.409	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	101	SER	0	-0.109	-0.058	20.923	0.001	0.001	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.793	0.885	14.713	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	103	LEU	0	-0.009	0.009	16.477	0.000	0.000	0.000	0.000	0.000	0.000
77	A	104	PRO	0	0.039	0.026	18.606	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.048	-0.056	19.262	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	106	TRP	0	0.075	0.041	21.753	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.794	0.900	23.465	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	108	ASN	0	-0.060	-0.050	22.930	0.000	0.000	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.013	0.004	22.820	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.798	-0.913	26.562	0.010	0.010	0.000	0.000	0.000	0.000
84	A	111	PRO	0	-0.025	-0.018	29.966	0.001	0.001	0.000	0.000	0.000	0.000
85	A	112	ALA	0	-0.004	0.007	31.909	0.001	0.001	0.000	0.000	0.000	0.000
86	A	113	LEU	0	0.024	0.009	29.220	0.001	0.001	0.000	0.000	0.000	0.000
87	A	114	LEU	0	0.006	0.005	25.688	0.002	0.002	0.000	0.000	0.000	0.000
88	A	115	LYS	1	0.821	0.906	29.652	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	116	GLN	0	-0.005	-0.017	32.576	0.001	0.001	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.010	0.019	25.195	0.001	0.001	0.000	0.000	0.000	0.000
91	A	118	GLU	-1	-0.855	-0.912	29.603	0.018	0.018	0.000	0.000	0.000	0.000
92	A	119	VAL	0	-0.062	-0.018	31.211	0.000	0.000	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.033	-0.019	28.501	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	ASP	-1	-0.769	-0.892	24.918	0.027	0.027	0.000	0.000	0.000	0.000
95	A	122	PRO	0	0.032	0.025	28.188	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	123	GLY	0	-0.007	-0.005	29.289	0.001	0.001	0.000	0.000	0.000	0.000
97	A	124	ASN	0	-0.084	-0.053	25.913	0.001	0.001	0.000	0.000	0.000	0.000
98	A	125	GLN	0	-0.011	0.003	24.922	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	TYR	0	-0.022	-0.021	21.230	0.000	0.000	0.000	0.000	0.000	0.000
100	A	127	ALA	0	-0.009	0.012	20.137	0.002	0.002	0.000	0.000	0.000	0.000
101	A	128	VAL	0	-0.003	0.004	18.927	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	129	PRO	0	-0.003	-0.002	20.548	0.003	0.003	0.000	0.000	0.000	0.000
103	A	130	TYR	0	-0.083	-0.055	16.593	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	131	LEU	0	0.005	0.001	20.776	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	132	TRP	0	-0.066	-0.039	23.555	0.003	0.003	0.000	0.000	0.000	0.000
106	A	133	GLY	0	0.046	0.021	27.007	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	134	THR	0	0.042	0.026	29.963	0.000	0.000	0.000	0.000	0.000	0.000
108	A	135	ASN	0	-0.037	-0.008	33.235	0.000	0.000	0.000	0.000	0.000	0.000
109	A	136	GLY	0	0.061	0.008	35.746	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	137	ILE	0	-0.056	-0.018	38.911	0.001	0.001	0.000	0.000	0.000	0.000
111	A	138	GLY	0	0.056	0.035	39.584	0.000	0.000	0.000	0.000	0.000	0.000
112	A	139	TYR	0	-0.044	-0.048	40.382	0.000	0.000	0.000	0.000	0.000	0.000
113	A	140	ASN	0	0.031	0.027	42.955	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.070	0.032	44.305	0.000	0.000	0.000	0.000	0.000	0.000
115	A	142	ALA	0	0.014	0.001	46.898	0.000	0.000	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.902	0.933	47.820	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	144	VAL	0	0.004	0.007	47.699	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	LYS	1	0.868	0.933	50.561	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.971	-0.976	53.135	0.006	0.006	0.000	0.000	0.000	0.000
120	A	147	VAL	0	-0.066	-0.037	53.274	0.000	0.000	0.000	0.000	0.000	0.000
121	A	148	LEU	0	-0.076	-0.046	51.771	0.000	0.000	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.001	0.028	55.260	0.000	0.000	0.000	0.000	0.000	0.000
123	A	150	ASP	-1	-0.885	-0.963	53.942	0.005	0.005	0.000	0.000	0.000	0.000
124	A	151	GLN	0	-0.075	-0.034	53.091	0.000	0.000	0.000	0.000	0.000	0.000
125	A	152	PRO	0	0.031	0.019	50.490	0.000	0.000	0.000	0.000	0.000	0.000
126	A	153	ILE	0	-0.019	-0.015	45.900	0.000	0.000	0.000	0.000	0.000	0.000
127	A	154	ASP	-1	-0.806	-0.916	45.802	0.008	0.008	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.058	-0.063	46.785	0.000	0.000	0.000	0.000	0.000	0.000
129	A	156	TRP	0	0.000	-0.016	39.829	0.000	0.000	0.000	0.000	0.000	0.000
130	A	157	ALA	0	0.025	0.017	46.591	0.000	0.000	0.000	0.000	0.000	0.000
131	A	158	ILE	0	-0.042	-0.019	47.644	0.000	0.000	0.000	0.000	0.000	0.000
132	A	159	LEU	0	0.008	-0.012	43.503	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	PHE	0	-0.011	-0.035	44.124	0.000	0.000	0.000	0.000	0.000	0.000
134	A	161	GLU	-1	-0.807	-0.856	49.991	0.009	0.009	0.000	0.000	0.000	0.000
135	A	162	PRO	0	-0.032	-0.022	53.593	0.000	0.000	0.000	0.000	0.000	0.000
136	A	163	GLU	-1	-0.976	-0.982	55.888	0.007	0.007	0.000	0.000	0.000	0.000
137	A	164	ASN	0	0.004	-0.002	52.547	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	165	MET	0	0.070	0.057	48.815	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.907	0.961	52.984	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.869	0.934	55.441	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	168	LEU	0	0.083	0.044	49.698	0.000	0.000	0.000	0.000	0.000	0.000
142	A	169	ALA	0	-0.040	-0.019	51.826	0.000	0.000	0.000	0.000	0.000	0.000
143	A	170	LYS	1	0.807	0.912	53.119	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	171	CYS	0	0.011	-0.001	50.437	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	GLY	0	0.029	0.043	48.669	0.000	0.000	0.000	0.000	0.000	0.000
146	A	173	VAL	0	0.040	0.012	46.280	0.000	0.000	0.000	0.000	0.000	0.000
147	A	174	ALA	0	-0.030	-0.003	42.297	0.000	0.000	0.000	0.000	0.000	0.000
148	A	175	PHE	0	0.036	0.003	42.612	0.000	0.000	0.000	0.000	0.000	0.000
149	A	176	MET	0	0.057	0.039	34.201	0.000	0.000	0.000	0.000	0.000	0.000
150	A	177	ASP	-1	-0.808	-0.911	38.394	0.019	0.019	0.000	0.000	0.000	0.000
151	A	178	SER	0	-0.005	-0.029	36.934	0.000	0.000	0.000	0.000	0.000	0.000
152	A	179	GLY	0	-0.001	-0.012	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.892	-0.920	34.551	0.026	0.026	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.751	-0.847	33.663	0.025	0.025	0.000	0.000	0.000	0.000
155	A	182	MET	0	-0.035	-0.009	37.717	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	183	LEU	0	-0.074	-0.039	41.212	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	184	PRO	0	0.021	0.020	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.040	0.037	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	186	ALA	0	0.010	0.004	42.194	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	LEU	0	-0.050	-0.024	43.608	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	188	ASN	0	0.023	0.004	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	189	TYR	0	-0.109	-0.078	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.056	-0.033	47.146	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	191	GLY	0	-0.036	-0.004	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	192	LEU	0	-0.103	-0.047	47.795	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	ASP	-1	-0.807	-0.916	42.461	0.015	0.015	0.000	0.000	0.000	0.000
167	A	194	PRO	0	0.007	0.013	40.150	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	ASN	0	-0.052	-0.023	37.564	0.002	0.002	0.000	0.000	0.000	0.000
169	A	196	THR	0	0.029	0.007	40.714	0.000	0.000	0.000	0.000	0.000	0.000
170	A	197	HIS	0	-0.073	-0.072	40.242	0.001	0.001	0.000	0.000	0.000	0.000
171	A	198	ASP	-1	-0.801	-0.887	44.780	0.011	0.011	0.000	0.000	0.000	0.000
172	A	199	PRO	0	-0.028	-0.035	48.460	0.000	0.000	0.000	0.000	0.000	0.000
173	A	200	LYS	1	0.802	0.887	49.901	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	201	ASP	-1	-0.781	-0.857	48.383	0.011	0.011	0.000	0.000	0.000	0.000
175	A	202	TYR	0	0.017	-0.001	42.373	0.000	0.000	0.000	0.000	0.000	0.000
176	A	203	LYS	1	0.870	0.924	48.659	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	204	LYN	0	0.069	0.062	51.923	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	ALA	0	0.101	0.051	47.375	0.000	0.000	0.000	0.000	0.000	0.000
179	A	206	GLU	-1	-0.794	-0.865	49.521	0.013	0.013	0.000	0.000	0.000	0.000
180	A	207	GLU	-1	-0.938	-0.973	50.468	0.009	0.009	0.000	0.000	0.000	0.000
181	A	208	VAL	0	0.008	0.002	50.133	0.000	0.000	0.000	0.000	0.000	0.000
182	A	209	LEU	0	0.035	0.020	45.795	0.000	0.000	0.000	0.000	0.000	0.000
183	A	210	THR	0	-0.041	-0.027	50.028	0.000	0.000	0.000	0.000	0.000	0.000
184	A	211	LYS	1	0.828	0.911	52.803	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	212	VAL	0	0.020	0.014	49.883	0.000	0.000	0.000	0.000	0.000	0.000
186	A	213	ARG	1	0.916	0.980	49.941	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	214	PRO	0	-0.066	-0.037	51.595	0.000	0.000	0.000	0.000	0.000	0.000
188	A	215	TYR	0	-0.044	-0.027	52.496	0.000	0.000	0.000	0.000	0.000	0.000
189	A	216	VAL	0	-0.015	0.018	46.706	0.000	0.000	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.043	-0.019	47.284	0.000	0.000	0.000	0.000	0.000	0.000
191	A	218	TYR	0	-0.067	-0.086	41.496	0.000	0.000	0.000	0.000	0.000	0.000
192	A	219	PHE	0	0.008	0.007	43.017	0.000	0.000	0.000	0.000	0.000	0.000
193	A	220	HIS	0	0.001	-0.020	36.765	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	SER	0	0.029	0.005	34.228	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	222	SER	0	0.068	0.034	33.483	0.000	0.000	0.000	0.000	0.000	0.000
196	A	223	LYS	1	0.884	0.959	35.396	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	224	TYR	0	0.028	-0.015	33.921	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	225	ILE	0	0.021	0.045	33.210	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	226	SER	0	0.016	-0.002	36.481	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.834	-0.887	38.131	0.015	0.015	0.000	0.000	0.000	0.000
201	A	228	LEU	0	-0.013	-0.015	38.535	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	229	ALA	0	0.022	0.018	37.463	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	230	ASN	0	-0.065	-0.039	39.598	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	231	GLY	0	0.014	0.016	42.347	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	ASN	0	-0.109	-0.063	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	233	ILE	0	-0.052	-0.004	41.938	0.000	0.000	0.000	0.000	0.000	0.000
207	A	234	CYS	0	-0.080	-0.030	45.575	0.000	0.000	0.000	0.000	0.000	0.000
208	A	235	VAL	0	0.032	0.017	44.496	0.000	0.000	0.000	0.000	0.000	0.000
209	A	236	ALA	0	0.013	-0.001	40.686	0.000	0.000	0.000	0.000	0.000	0.000
210	A	237	PHE	0	0.003	0.008	37.750	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	238	GLY	0	0.019	-0.003	36.859	0.001	0.001	0.000	0.000	0.000	0.000
212	A	239	TYR	0	-0.041	-0.041	31.613	0.000	0.000	0.000	0.000	0.000	0.000
213	A	240	SER	0	0.049	0.016	30.818	0.001	0.001	0.000	0.000	0.000	0.000
214	A	241	GLY	0	0.074	0.034	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	242	ASP	-1	-0.842	-0.910	29.952	0.031	0.031	0.000	0.000	0.000	0.000
216	A	243	VAL	0	-0.049	-0.033	31.949	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	244	PHE	0	0.045	0.025	29.986	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.003	0.009	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	246	ALA	0	-0.065	-0.033	31.790	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	247	ALA	0	0.018	0.007	35.246	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	248	ALA	0	0.105	0.057	32.052	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	249	ARG	1	0.918	0.954	31.525	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	250	ALA	0	-0.053	-0.028	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	251	GLU	-1	-0.939	-0.980	36.185	0.006	0.006	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.997	-0.989	31.818	0.010	0.010	0.000	0.000	0.000	0.000
226	A	253	ALA	0	-0.064	-0.019	36.660	0.000	0.000	0.000	0.000	0.000	0.000
227	A	254	GLY	0	-0.016	-0.003	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	255	LYS	1	0.856	0.918	42.050	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	256	GLY	0	0.000	-0.007	43.999	0.000	0.000	0.000	0.000	0.000	0.000
230	A	257	ILE	0	-0.110	-0.045	42.357	0.000	0.000	0.000	0.000	0.000	0.000
231	A	258	ASP	-1	-0.835	-0.913	41.855	0.007	0.007	0.000	0.000	0.000	0.000
232	A	259	ILE	0	-0.059	-0.039	38.413	0.000	0.000	0.000	0.000	0.000	0.000
233	A	260	GLN	0	-0.013	0.001	39.349	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	261	TYR	0	-0.033	-0.057	35.323	0.001	0.001	0.000	0.000	0.000	0.000
235	A	262	VAL	0	-0.027	-0.011	39.100	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	263	ILE	0	0.016	0.012	35.478	0.001	0.001	0.000	0.000	0.000	0.000
237	A	264	PRO	0	-0.011	0.001	39.868	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.921	0.956	42.868	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	266	GLU	-1	-0.808	-0.875	45.216	0.010	0.010	0.000	0.000	0.000	0.000
240	A	267	GLY	0	0.038	0.034	41.135	0.000	0.000	0.000	0.000	0.000	0.000
241	A	268	ALA	0	-0.053	-0.023	37.898	0.000	0.000	0.000	0.000	0.000	0.000
242	A	269	ASN	0	0.000	-0.002	33.388	0.000	0.000	0.000	0.000	0.000	0.000
243	A	270	LEU	0	-0.004	0.015	30.578	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	271	TRP	0	-0.067	-0.013	25.524	0.001	0.001	0.000	0.000	0.000	0.000
245	A	272	PHE	0	0.034	-0.016	25.062	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.809	-0.869	20.763	0.055	0.055	0.000	0.000	0.000	0.000
247	A	274	LEU	0	-0.043	-0.028	20.628	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	275	MET	0	-0.014	0.008	15.702	0.007	0.007	0.000	0.000	0.000	0.000
249	A	276	ALA	0	0.008	0.001	16.332	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	277	ILE	0	0.029	0.016	12.578	0.009	0.009	0.000	0.000	0.000	0.000
251	A	278	PRO	0	0.026	0.017	12.774	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	279	ALA	0	0.004	-0.002	14.882	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	280	ASP	-1	-0.855	-0.929	12.679	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	281	ALA	0	-0.033	-0.003	10.830	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	282	LYS	1	0.794	0.895	6.998	0.147	0.147	0.000	0.000	0.000	0.000
256	A	283	ALA	0	-0.003	0.000	5.091	0.166	0.166	0.000	0.000	0.000	0.000
257	A	284	ALA	0	0.053	0.024	7.225	0.006	0.006	0.000	0.000	0.000	0.000
258	A	285	ASP	-1	-0.822	-0.910	10.300	0.159	0.159	0.000	0.000	0.000	0.000
259	A	286	ASN	0	0.004	0.004	4.052	-0.667	-0.308	0.003	-0.108	-0.253	0.000
260	A	287	ALA	0	0.053	0.023	8.015	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	288	TYR	0	0.023	0.002	9.947	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	289	ALA	0	0.019	0.021	9.891	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	290	PHE	0	0.024	0.005	9.310	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	291	ILE	0	-0.002	-0.015	11.290	0.005	0.005	0.000	0.000	0.000	0.000
265	A	292	ASP	-1	-0.821	-0.918	14.603	0.018	0.018	0.000	0.000	0.000	0.000
266	A	293	TYR	0	-0.016	-0.013	13.598	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	294	LEU	0	0.013	0.006	13.954	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	295	LEU	0	-0.012	0.003	17.097	0.005	0.005	0.000	0.000	0.000	0.000
269	A	296	ARG	1	0.795	0.877	16.558	0.028	0.028	0.000	0.000	0.000	0.000
270	A	297	PRO	0	0.008	0.018	20.832	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.834	-0.942	20.782	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	299	VAL	0	-0.055	-0.017	16.595	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	300	ILE	0	0.018	0.000	19.745	0.000	0.000	0.000	0.000	0.000	0.000
274	A	301	ALA	0	-0.005	-0.003	21.138	0.003	0.003	0.000	0.000	0.000	0.000
275	A	302	LYS	1	0.919	0.958	19.950	0.042	0.042	0.000	0.000	0.000	0.000
276	A	303	VAL	0	-0.015	-0.005	18.001	0.001	0.001	0.000	0.000	0.000	0.000
277	A	304	SER	0	0.006	-0.007	20.739	0.005	0.005	0.000	0.000	0.000	0.000
278	A	305	ASP	-1	-0.874	-0.915	24.354	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	306	TYR	0	-0.137	-0.093	20.428	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	307	VAL	0	-0.031	-0.022	20.969	0.003	0.003	0.000	0.000	0.000	0.000
281	A	308	GLY	0	0.047	0.030	23.938	0.002	0.002	0.000	0.000	0.000	0.000
282	A	309	TYR	0	-0.055	-0.027	25.115	0.000	0.000	0.000	0.000	0.000	0.000
283	A	310	ALA	0	0.049	0.046	26.378	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	311	ASN	0	0.070	0.012	23.973	0.003	0.003	0.000	0.000	0.000	0.000
285	A	312	ALA	0	0.017	0.001	25.025	0.000	0.000	0.000	0.000	0.000	0.000
286	A	313	ILE	0	0.014	0.011	22.373	0.000	0.000	0.000	0.000	0.000	0.000
287	A	314	PRO	0	0.058	0.039	26.673	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	315	GLY	0	-0.028	-0.013	28.168	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.012	-0.016	25.621	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	317	ARG	1	0.863	0.936	27.441	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	318	PRO	0	-0.048	-0.030	30.759	0.000	0.000	0.000	0.000	0.000	0.000
292	A	319	LEU	0	-0.092	-0.043	26.292	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	320	MET	0	-0.040	0.010	26.918	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	321	ASP	-1	-0.841	-0.896	28.727	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	322	LYS	1	0.820	0.888	30.712	0.004	0.004	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.082	-0.045	32.289	0.002	0.002	0.000	0.000	0.000	0.000
297	A	324	VAL	0	0.056	0.023	28.505	0.002	0.002	0.000	0.000	0.000	0.000
298	A	325	SER	0	-0.007	-0.037	31.581	0.001	0.001	0.000	0.000	0.000	0.000
299	A	326	ASP	-1	-0.859	-0.903	32.844	0.000	0.000	0.000	0.000	0.000	0.000
300	A	327	SER	0	0.040	0.045	34.638	0.000	0.000	0.000	0.000	0.000	0.000
301	A	328	GLU	-1	-0.907	-0.976	35.762	0.007	0.007	0.000	0.000	0.000	0.000
302	A	329	GLU	-1	-0.875	-0.914	35.515	0.011	0.011	0.000	0.000	0.000	0.000
303	A	330	VAL	0	-0.012	-0.017	30.912	0.002	0.002	0.000	0.000	0.000	0.000
304	A	331	TYR	0	-0.035	-0.019	28.523	0.001	0.001	0.000	0.000	0.000	0.000
305	A	332	PRO	0	0.006	0.025	34.766	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	333	PRO	0	0.026	0.009	38.170	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	GLN	0	-0.026	-0.033	38.479	0.000	0.000	0.000	0.000	0.000	0.000
308	A	335	ALA	0	0.013	0.006	41.117	0.000	0.000	0.000	0.000	0.000	0.000
309	A	336	VAL	0	-0.014	0.000	39.604	0.000	0.000	0.000	0.000	0.000	0.000
310	A	337	LEU	0	0.027	0.017	34.657	0.001	0.001	0.000	0.000	0.000	0.000
311	A	338	ASP	-1	-0.892	-0.939	38.182	0.010	0.010	0.000	0.000	0.000	0.000
312	A	339	LYS	1	0.768	0.880	40.681	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	340	LEU	0	-0.037	0.000	34.707	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	TYR	0	0.032	0.012	37.146	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.033	0.023	31.403	0.001	0.001	0.000	0.000	0.000	0.000
316	A	343	SER	0	0.005	-0.005	32.901	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	344	ALA	0	0.003	0.001	33.091	0.001	0.001	0.000	0.000	0.000	0.000
318	A	345	VAL	0	-0.002	-0.002	31.405	0.001	0.001	0.000	0.000	0.000	0.000
319	A	346	LEU	0	-0.014	0.002	34.148	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.035	0.012	36.550	0.001	0.001	0.000	0.000	0.000	0.000
321	A	348	ALA	0	0.076	0.026	37.556	0.000	0.000	0.000	0.000	0.000	0.000
322	A	349	LYS	1	0.889	0.936	38.768	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.031	0.017	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	351	LEU	0	0.100	0.070	35.414	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	ARG	1	0.939	0.962	39.674	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	353	LEU	0	-0.049	-0.011	42.336	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	354	GLN	0	0.089	0.052	39.011	0.000	0.000	0.000	0.000	0.000	0.000
328	A	355	THR	0	0.035	0.013	40.698	0.000	0.000	0.000	0.000	0.000	0.000
329	A	356	ARG	1	0.899	0.944	42.711	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	357	THR	0	-0.029	-0.024	46.100	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	358	TRP	0	0.008	-0.001	41.955	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	359	THR	0	-0.066	-0.041	45.393	0.000	0.000	0.000	0.000	0.000	0.000
333	A	360	ARG	1	0.730	0.825	47.083	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	361	ILE	0	0.005	0.021	47.082	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	362	LYS	1	0.791	0.896	43.400	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:SER)