FMO DATABASE

FMODB ID: 7293K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5140583.642652
FMO2-HF: Nuclear repulsion	5011818.361705
FMO2-HF: Total energy	-128765.280947
FMO2-MP2: Total energy	-129145.908496

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.
-4.049	1.846	4.429	-4.561	-5.765	-0.018

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 : -0.058 / q_NPA : -0.040

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	0.028	0.012	2.838	2.054	4.117	0.169	-0.840	-1.393	-0.001
4	A	31	ILE	0	-0.017	-0.014	5.847	-0.343	-0.343	0.000	0.000	0.000	0.000
5	A	32	TYR	0	-0.004	0.001	8.934	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	33	ASN	0	0.042	-0.001	12.106	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	34	TRP	0	0.080	0.041	14.883	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	35	THR	0	-0.037	-0.041	16.841	0.025	0.025	0.000	0.000	0.000	0.000
9	A	36	ASP	-1	-0.879	-0.894	17.550	0.084	0.084	0.000	0.000	0.000	0.000
10	A	37	TYR	0	-0.010	-0.036	17.631	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	38	ILE	0	-0.006	0.004	14.084	0.025	0.025	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.074	0.047	17.389	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	40	PRO	0	-0.018	-0.009	16.781	0.033	0.033	0.000	0.000	0.000	0.000
14	A	41	THR	0	-0.064	-0.036	16.297	0.004	0.004	0.000	0.000	0.000	0.000
15	A	42	THR	0	0.009	0.030	14.034	0.029	0.029	0.000	0.000	0.000	0.000
16	A	43	LEU	0	0.044	0.022	9.449	0.040	0.040	0.000	0.000	0.000	0.000
17	A	44	LYS	1	0.974	0.982	10.646	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	45	ASP	-1	-0.904	-0.945	12.447	0.296	0.296	0.000	0.000	0.000	0.000
19	A	46	PHE	0	0.025	0.001	6.897	0.004	0.004	0.000	0.000	0.000	0.000
20	A	47	THR	0	-0.009	-0.004	7.044	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	48	LYS	1	0.874	0.935	9.293	-0.259	-0.259	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.854	-0.891	12.524	0.358	0.358	0.000	0.000	0.000	0.000
23	A	50	SER	0	-0.020	-0.009	9.412	0.044	0.044	0.000	0.000	0.000	0.000
24	A	51	GLY	0	-0.030	-0.013	8.914	0.062	0.062	0.000	0.000	0.000	0.000
25	A	52	ILE	0	-0.045	-0.012	3.952	0.141	0.297	0.000	-0.021	-0.135	0.000
26	A	53	ASP	-1	-0.899	-0.941	2.693	-0.922	-0.139	0.260	-0.420	-0.623	0.000
27	A	54	VAL	0	-0.034	-0.021	2.324	-1.071	-0.081	3.550	-2.432	-2.108	-0.021
28	A	55	SER	0	-0.020	-0.006	2.736	-2.805	-1.274	0.446	-0.722	-1.256	0.004
29	A	56	TYR	0	0.014	0.001	4.233	-0.587	-0.516	0.003	-0.048	-0.026	0.000
30	A	57	ASP	-1	-0.826	-0.880	7.981	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	58	VAL	0	-0.038	-0.036	10.666	0.027	0.027	0.000	0.000	0.000	0.000
32	A	59	PHE	0	-0.083	-0.031	14.372	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	60	ASP	-1	-0.910	-0.957	17.664	0.005	0.005	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.005	-0.024	21.005	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	62	ASN	0	0.016	0.004	21.474	0.001	0.001	0.000	0.000	0.000	0.000
36	A	63	GLU	-1	-0.849	-0.932	22.327	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	64	THR	0	-0.058	-0.015	18.390	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	65	LEU	0	-0.014	0.006	16.400	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.866	-0.946	18.967	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	67	GLY	0	0.006	-0.002	21.556	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	68	LYS	1	0.905	0.937	14.667	0.094	0.094	0.000	0.000	0.000	0.000
42	A	69	LEU	0	0.011	0.009	16.423	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	70	VAL	0	-0.054	-0.017	18.814	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	71	SER	0	-0.073	-0.034	19.175	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	72	GLY	0	-0.017	0.007	19.076	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	73	HIS	0	-0.046	-0.038	11.464	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	74	SER	0	0.007	-0.012	13.244	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	75	GLY	0	-0.043	0.031	9.485	0.011	0.011	0.000	0.000	0.000	0.000
49	A	76	TYR	0	-0.084	-0.087	8.012	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	77	ASP	-1	-0.810	-0.913	6.237	-1.080	-1.080	0.000	0.000	0.000	0.000
51	A	78	ILE	0	-0.016	-0.017	9.578	0.072	0.072	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.012	0.001	11.702	0.014	0.014	0.000	0.000	0.000	0.000
53	A	80	VAL	0	-0.002	-0.012	14.424	0.010	0.010	0.000	0.000	0.000	0.000
54	A	81	PRO	0	-0.022	0.005	17.281	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	82	SER	0	0.119	0.063	20.477	0.009	0.009	0.000	0.000	0.000	0.000
56	A	83	ASN	0	0.064	0.005	24.073	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	84	ASN	0	-0.023	-0.011	26.262	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.007	0.010	21.242	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	86	LEU	0	0.039	0.005	21.486	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	87	GLY	0	0.040	0.023	24.412	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.809	0.902	27.901	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	89	GLN	0	0.032	0.012	23.560	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	90	ILE	0	0.007	0.040	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	91	GLN	0	-0.052	-0.030	25.658	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	92	ALA	0	-0.026	-0.004	25.096	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	93	GLY	0	-0.049	-0.024	23.737	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	94	ALA	0	0.001	0.005	20.311	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	95	PHE	0	0.003	0.001	17.928	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.063	-0.038	14.210	0.031	0.031	0.000	0.000	0.000	0.000
70	A	97	LYS	1	0.813	0.907	19.086	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	98	LEU	0	0.006	0.010	17.477	0.007	0.007	0.000	0.000	0.000	0.000
72	A	99	ASP	-1	-0.843	-0.906	18.109	0.156	0.156	0.000	0.000	0.000	0.000
73	A	100	LYS	1	0.896	0.922	19.334	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	101	SER	0	-0.113	-0.052	20.968	0.011	0.011	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.846	0.921	14.536	-0.253	-0.253	0.000	0.000	0.000	0.000
76	A	103	LEU	0	-0.009	0.010	16.617	0.027	0.027	0.000	0.000	0.000	0.000
77	A	104	PRO	0	0.019	0.019	18.595	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.054	-0.042	19.109	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	106	TRP	0	0.022	0.017	21.773	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.881	0.934	23.474	-0.170	-0.170	0.000	0.000	0.000	0.000
81	A	108	ASN	0	-0.070	-0.043	23.107	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.024	-0.005	22.979	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.837	-0.935	26.562	0.075	0.075	0.000	0.000	0.000	0.000
84	A	111	PRO	0	-0.017	-0.013	29.964	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	112	ALA	0	-0.001	0.007	31.910	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	113	LEU	0	0.042	0.021	29.393	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	114	LEU	0	-0.002	0.000	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	115	LYS	1	0.943	0.969	29.649	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	116	GLN	0	-0.014	-0.007	32.268	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	117	LEU	0	-0.009	0.009	25.107	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	118	GLU	-1	-0.899	-0.943	29.603	0.056	0.056	0.000	0.000	0.000	0.000
92	A	119	VAL	0	-0.065	-0.018	31.211	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.044	-0.030	28.540	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	121	ASP	-1	-0.786	-0.900	24.924	0.063	0.063	0.000	0.000	0.000	0.000
95	A	122	PRO	0	0.022	0.017	28.188	0.005	0.005	0.000	0.000	0.000	0.000
96	A	123	GLY	0	-0.017	-0.022	29.289	0.000	0.000	0.000	0.000	0.000	0.000
97	A	124	ASN	0	-0.068	-0.033	25.872	0.008	0.008	0.000	0.000	0.000	0.000
98	A	125	GLN	0	0.010	0.004	24.918	0.010	0.010	0.000	0.000	0.000	0.000
99	A	126	TYR	0	-0.021	-0.024	21.214	0.004	0.004	0.000	0.000	0.000	0.000
100	A	127	ALA	0	-0.009	0.011	20.137	0.004	0.004	0.000	0.000	0.000	0.000
101	A	128	VAL	0	0.001	0.007	18.646	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	129	PRO	0	-0.010	-0.004	20.539	0.003	0.003	0.000	0.000	0.000	0.000
103	A	130	TYR	0	-0.077	-0.049	17.028	0.029	0.029	0.000	0.000	0.000	0.000
104	A	131	LEU	0	-0.010	-0.008	20.970	0.003	0.003	0.000	0.000	0.000	0.000
105	A	132	TRP	0	-0.066	-0.034	23.770	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	133	GLY	0	0.049	0.009	27.208	0.001	0.001	0.000	0.000	0.000	0.000
107	A	134	THR	0	0.033	0.030	30.161	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	135	ASN	0	-0.028	0.001	33.433	0.000	0.000	0.000	0.000	0.000	0.000
109	A	136	GLY	0	0.061	0.007	35.946	0.001	0.001	0.000	0.000	0.000	0.000
110	A	137	ILE	0	-0.054	-0.015	39.106	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	138	GLY	0	0.053	0.032	39.758	0.002	0.002	0.000	0.000	0.000	0.000
112	A	139	TYR	0	-0.054	-0.048	40.558	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	140	ASN	0	0.035	0.027	43.196	0.001	0.001	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.092	0.033	44.735	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	142	ALA	0	0.006	-0.003	47.183	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.934	0.956	47.842	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	144	VAL	0	0.017	0.017	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	145	LYS	1	0.945	0.983	50.131	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.982	-0.978	53.399	0.011	0.011	0.000	0.000	0.000	0.000
120	A	147	VAL	0	-0.075	-0.041	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	LEU	0	-0.071	-0.046	51.952	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	149	GLY	0	-0.020	0.019	55.464	0.000	0.000	0.000	0.000	0.000	0.000
123	A	150	ASP	-1	-0.947	-0.993	54.269	0.020	0.020	0.000	0.000	0.000	0.000
124	A	151	GLN	0	-0.097	-0.042	53.526	0.000	0.000	0.000	0.000	0.000	0.000
125	A	152	PRO	0	0.011	0.009	50.837	0.000	0.000	0.000	0.000	0.000	0.000
126	A	153	ILE	0	-0.016	-0.014	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	154	ASP	-1	-0.844	-0.926	46.009	0.027	0.027	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.103	-0.141	46.980	0.000	0.000	0.000	0.000	0.000	0.000
129	A	156	TRP	0	0.021	0.011	40.251	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	157	ALA	0	0.024	0.016	46.792	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	158	ILE	0	-0.047	-0.015	47.764	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	159	LEU	0	-0.001	-0.016	43.617	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	160	PHE	0	-0.010	-0.033	44.325	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	161	GLU	-1	-0.804	-0.866	50.193	0.013	0.013	0.000	0.000	0.000	0.000
135	A	162	PRO	0	-0.036	-0.024	53.793	0.000	0.000	0.000	0.000	0.000	0.000
136	A	163	GLU	-1	-0.963	-0.977	56.085	0.013	0.013	0.000	0.000	0.000	0.000
137	A	164	ASN	0	0.005	-0.004	52.800	0.000	0.000	0.000	0.000	0.000	0.000
138	A	165	MET	0	0.061	0.045	49.050	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.901	0.957	53.172	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.896	0.932	55.907	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	168	LEU	0	0.079	0.051	49.880	0.000	0.000	0.000	0.000	0.000	0.000
142	A	169	ALA	0	-0.025	-0.014	51.999	0.000	0.000	0.000	0.000	0.000	0.000
143	A	170	LYS	1	0.795	0.900	53.289	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	171	CYS	0	0.000	0.011	50.313	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	GLY	0	0.019	0.032	48.832	0.000	0.000	0.000	0.000	0.000	0.000
146	A	173	VAL	0	0.038	0.009	46.462	0.001	0.001	0.000	0.000	0.000	0.000
147	A	174	ALA	0	-0.031	-0.004	42.558	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	175	PHE	0	0.035	0.005	42.818	0.002	0.002	0.000	0.000	0.000	0.000
149	A	176	MET	0	0.064	0.035	34.450	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	177	ASP	-1	-0.867	-0.976	38.591	0.000	0.000	0.000	0.000	0.000	0.000
151	A	178	SER	0	0.044	0.038	36.872	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	179	GLY	0	-0.014	-0.021	39.359	0.002	0.002	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.916	-0.970	34.826	0.014	0.014	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.825	-0.899	34.462	0.029	0.029	0.000	0.000	0.000	0.000
155	A	182	MET	0	-0.054	-0.021	37.926	0.001	0.001	0.000	0.000	0.000	0.000
156	A	183	LEU	0	-0.071	-0.038	41.418	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	PRO	0	0.011	0.018	38.725	0.000	0.000	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.050	0.042	41.075	0.001	0.001	0.000	0.000	0.000	0.000
159	A	186	ALA	0	0.007	-0.002	42.406	0.000	0.000	0.000	0.000	0.000	0.000
160	A	187	LEU	0	-0.057	-0.027	43.759	0.000	0.000	0.000	0.000	0.000	0.000
161	A	188	ASN	0	0.023	0.006	42.900	0.000	0.000	0.000	0.000	0.000	0.000
162	A	189	TYR	0	-0.097	-0.059	45.027	0.000	0.000	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.070	-0.042	47.359	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	GLY	0	-0.038	-0.005	48.248	0.000	0.000	0.000	0.000	0.000	0.000
165	A	192	LEU	0	-0.100	-0.048	47.903	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	ASP	-1	-0.823	-0.922	42.755	0.024	0.024	0.000	0.000	0.000	0.000
167	A	194	PRO	0	0.017	0.022	40.361	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	195	ASN	0	-0.041	-0.016	37.599	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	196	THR	0	0.006	0.002	40.936	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	197	HIS	0	-0.061	-0.066	40.161	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	198	ASP	-1	-0.852	-0.913	44.787	0.008	0.008	0.000	0.000	0.000	0.000
172	A	199	PRO	0	-0.038	-0.044	48.504	0.000	0.000	0.000	0.000	0.000	0.000
173	A	200	LYS	1	0.873	0.926	49.967	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	201	ASP	-1	-0.768	-0.858	48.601	0.014	0.014	0.000	0.000	0.000	0.000
175	A	202	TYR	0	0.026	0.005	42.361	0.000	0.000	0.000	0.000	0.000	0.000
176	A	203	LYS	1	0.899	0.964	48.877	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	204	LYN	0	0.043	0.031	52.030	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	205	ALA	0	0.079	0.039	47.603	0.000	0.000	0.000	0.000	0.000	0.000
179	A	206	GLU	-1	-0.793	-0.862	49.736	0.004	0.004	0.000	0.000	0.000	0.000
180	A	207	GLU	-1	-1.001	-1.021	50.679	0.006	0.006	0.000	0.000	0.000	0.000
181	A	208	VAL	0	-0.019	-0.005	50.052	0.000	0.000	0.000	0.000	0.000	0.000
182	A	209	LEU	0	0.025	0.018	45.720	0.000	0.000	0.000	0.000	0.000	0.000
183	A	210	THR	0	-0.033	-0.021	50.233	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	211	LYS	1	0.944	0.967	53.005	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	212	VAL	0	0.019	0.015	49.974	0.000	0.000	0.000	0.000	0.000	0.000
186	A	213	ARG	1	0.902	0.974	50.440	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	214	PRO	0	-0.079	-0.046	51.789	0.000	0.000	0.000	0.000	0.000	0.000
188	A	215	TYR	0	-0.038	-0.021	52.769	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	216	VAL	0	-0.006	0.024	46.956	0.001	0.001	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.034	-0.016	47.502	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	218	TYR	0	-0.073	-0.069	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	219	PHE	0	0.005	0.006	43.177	0.001	0.001	0.000	0.000	0.000	0.000
193	A	220	HIS	0	-0.018	-0.026	36.829	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	SER	0	0.060	0.015	34.453	0.002	0.002	0.000	0.000	0.000	0.000
195	A	222	SER	0	0.036	0.023	33.781	0.002	0.002	0.000	0.000	0.000	0.000
196	A	223	LYS	1	0.912	0.962	35.565	0.001	0.001	0.000	0.000	0.000	0.000
197	A	224	TYR	0	0.071	0.028	34.304	0.000	0.000	0.000	0.000	0.000	0.000
198	A	225	ILE	0	0.039	0.058	33.360	0.000	0.000	0.000	0.000	0.000	0.000
199	A	226	SER	0	0.012	-0.013	36.638	0.000	0.000	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.848	-0.898	38.274	0.005	0.005	0.000	0.000	0.000	0.000
201	A	228	LEU	0	-0.026	-0.026	38.923	0.000	0.000	0.000	0.000	0.000	0.000
202	A	229	ALA	0	0.012	0.014	37.680	0.000	0.000	0.000	0.000	0.000	0.000
203	A	230	ASN	0	-0.055	-0.037	39.800	0.001	0.001	0.000	0.000	0.000	0.000
204	A	231	GLY	0	-0.013	0.005	42.493	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	ASN	0	-0.124	-0.080	43.878	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	233	ILE	0	-0.047	-0.001	42.167	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	234	CYS	0	-0.041	-0.030	45.731	0.001	0.001	0.000	0.000	0.000	0.000
208	A	235	VAL	0	0.000	0.015	44.697	0.002	0.002	0.000	0.000	0.000	0.000
209	A	236	ALA	0	0.026	0.002	40.831	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	237	PHE	0	-0.003	0.008	37.870	0.002	0.002	0.000	0.000	0.000	0.000
211	A	238	GLY	0	0.009	-0.004	37.047	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	239	TYR	0	0.021	0.003	31.856	0.001	0.001	0.000	0.000	0.000	0.000
213	A	240	SER	0	0.034	0.014	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	241	GLY	0	0.054	0.025	29.171	0.000	0.000	0.000	0.000	0.000	0.000
215	A	242	ASP	-1	-0.873	-0.938	30.128	0.028	0.028	0.000	0.000	0.000	0.000
216	A	243	VAL	0	-0.053	-0.034	32.121	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	244	PHE	0	0.041	0.020	30.400	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	245	GLN	0	0.013	0.011	28.211	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	246	ALA	0	-0.067	-0.030	32.015	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	247	ALA	0	0.019	0.007	35.523	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	248	ALA	0	0.094	0.052	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	249	ARG	1	0.921	0.957	31.926	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	250	ALA	0	-0.043	-0.026	35.336	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	251	GLU	-1	-0.941	-0.980	36.241	0.034	0.034	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.992	-0.991	32.424	0.029	0.029	0.000	0.000	0.000	0.000
226	A	253	ALA	0	-0.071	-0.019	36.930	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	254	GLY	0	-0.019	-0.003	39.726	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	255	LYS	1	0.860	0.913	42.316	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	256	GLY	0	-0.004	-0.007	44.331	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	257	ILE	0	-0.085	-0.026	42.340	0.000	0.000	0.000	0.000	0.000	0.000
231	A	258	ASP	-1	-0.855	-0.926	42.181	0.028	0.028	0.000	0.000	0.000	0.000
232	A	259	ILE	0	-0.061	-0.038	38.807	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	260	GLN	0	0.028	0.036	39.660	0.001	0.001	0.000	0.000	0.000	0.000
234	A	261	TYR	0	-0.054	-0.060	35.587	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	262	VAL	0	-0.012	-0.005	39.346	0.001	0.001	0.000	0.000	0.000	0.000
236	A	263	ILE	0	0.014	0.009	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	264	PRO	0	-0.017	-0.004	40.062	0.000	0.000	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.981	0.993	43.069	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	266	GLU	-1	-0.807	-0.848	45.420	0.025	0.025	0.000	0.000	0.000	0.000
240	A	267	GLY	0	0.039	0.033	41.344	0.000	0.000	0.000	0.000	0.000	0.000
241	A	268	ALA	0	-0.056	-0.033	38.058	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	269	ASN	0	0.052	0.023	32.861	0.002	0.002	0.000	0.000	0.000	0.000
243	A	270	LEU	0	-0.014	0.011	30.786	0.002	0.002	0.000	0.000	0.000	0.000
244	A	271	TRP	0	-0.065	0.000	25.564	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	272	PHE	0	0.034	-0.013	25.195	0.005	0.005	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.811	-0.866	21.058	0.071	0.071	0.000	0.000	0.000	0.000
247	A	274	LEU	0	-0.052	-0.032	20.845	0.011	0.011	0.000	0.000	0.000	0.000
248	A	275	MET	0	-0.011	0.009	15.667	0.020	0.020	0.000	0.000	0.000	0.000
249	A	276	ALA	0	0.007	0.000	16.422	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	277	ILE	0	0.022	0.012	12.352	0.009	0.009	0.000	0.000	0.000	0.000
251	A	278	PRO	0	0.028	0.020	12.731	0.005	0.005	0.000	0.000	0.000	0.000
252	A	279	ALA	0	0.001	-0.001	14.836	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	280	ASP	-1	-0.921	-0.963	13.011	-0.188	-0.188	0.000	0.000	0.000	0.000
254	A	281	ALA	0	-0.014	0.001	10.782	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	282	LYS	1	0.890	0.951	7.118	0.460	0.460	0.000	0.000	0.000	0.000
256	A	283	ALA	0	-0.003	0.005	5.007	0.222	0.222	0.000	0.000	0.000	0.000
257	A	284	ALA	0	0.069	0.027	7.163	0.091	0.091	0.000	0.000	0.000	0.000
258	A	285	ASP	-1	-0.864	-0.943	10.214	0.431	0.431	0.000	0.000	0.000	0.000
259	A	286	ASN	0	0.011	0.010	4.150	-0.412	-0.111	0.001	-0.078	-0.224	0.000
260	A	287	ALA	0	0.053	0.010	8.038	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	288	TYR	0	0.003	-0.005	9.947	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	289	ALA	0	0.019	0.024	9.873	-0.033	-0.033	0.000	0.000	0.000	0.000
263	A	290	PHE	0	0.018	0.007	9.360	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	291	ILE	0	0.004	-0.013	11.291	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	292	ASP	-1	-0.812	-0.933	14.604	0.255	0.255	0.000	0.000	0.000	0.000
266	A	293	TYR	0	-0.019	-0.012	13.576	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	294	LEU	0	0.019	0.007	13.883	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	295	LEU	0	-0.033	-0.008	17.092	-0.035	-0.035	0.000	0.000	0.000	0.000
269	A	296	ARG	1	0.804	0.873	16.708	-0.358	-0.358	0.000	0.000	0.000	0.000
270	A	297	PRO	0	0.004	0.008	20.833	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.864	-0.948	21.211	0.204	0.204	0.000	0.000	0.000	0.000
272	A	299	VAL	0	-0.066	-0.026	16.623	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	300	ILE	0	0.018	-0.001	19.647	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	301	ALA	0	-0.010	-0.007	21.258	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	302	LYS	1	0.967	0.991	20.335	-0.184	-0.184	0.000	0.000	0.000	0.000
276	A	303	VAL	0	0.011	0.010	18.375	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	304	SER	0	-0.004	-0.018	21.241	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	305	ASP	-1	-0.869	-0.908	24.814	0.101	0.101	0.000	0.000	0.000	0.000
279	A	306	TYR	0	-0.153	-0.122	21.355	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	307	VAL	0	-0.026	-0.019	21.380	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	308	GLY	0	0.030	0.021	24.330	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	309	TYR	0	-0.050	-0.022	25.118	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	310	ALA	0	0.049	0.043	26.748	0.009	0.009	0.000	0.000	0.000	0.000
284	A	311	ASN	0	0.072	0.023	24.211	0.004	0.004	0.000	0.000	0.000	0.000
285	A	312	ALA	0	0.010	-0.005	25.016	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	313	ILE	0	0.003	0.011	22.416	0.000	0.000	0.000	0.000	0.000	0.000
287	A	314	PRO	0	0.054	0.037	26.668	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	315	GLY	0	-0.021	-0.012	28.167	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.012	-0.012	25.575	0.001	0.001	0.000	0.000	0.000	0.000
290	A	317	ARG	1	0.918	0.967	27.433	-0.080	-0.080	0.000	0.000	0.000	0.000
291	A	318	PRO	0	-0.068	-0.045	30.814	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	319	LEU	0	-0.082	-0.041	26.495	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	320	MET	0	-0.037	0.008	27.309	0.005	0.005	0.000	0.000	0.000	0.000
294	A	321	ASP	-1	-0.885	-0.932	29.282	0.077	0.077	0.000	0.000	0.000	0.000
295	A	322	LYS	1	0.901	0.943	31.313	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.012	0.001	32.890	0.000	0.000	0.000	0.000	0.000	0.000
297	A	324	VAL	0	0.081	0.042	29.097	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	325	SER	0	-0.054	-0.036	31.817	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	326	ASP	-1	-0.930	-0.974	33.289	0.061	0.061	0.000	0.000	0.000	0.000
300	A	327	SER	0	-0.013	0.021	35.041	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	328	GLU	-1	-0.911	-0.979	36.150	0.045	0.045	0.000	0.000	0.000	0.000
302	A	329	GLU	-1	-0.905	-0.958	35.949	0.040	0.040	0.000	0.000	0.000	0.000
303	A	330	VAL	0	0.000	-0.009	31.045	0.000	0.000	0.000	0.000	0.000	0.000
304	A	331	TYR	0	-0.045	-0.034	28.882	0.006	0.006	0.000	0.000	0.000	0.000
305	A	332	PRO	0	0.011	0.027	35.114	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	333	PRO	0	0.040	0.016	38.417	0.002	0.002	0.000	0.000	0.000	0.000
307	A	334	GLN	0	-0.006	-0.019	38.545	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	ALA	0	-0.024	-0.015	41.152	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	336	VAL	0	0.005	0.001	39.507	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	337	LEU	0	0.014	0.012	35.355	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	338	ASP	-1	-0.918	-0.955	38.282	0.047	0.047	0.000	0.000	0.000	0.000
312	A	339	LYS	1	0.844	0.928	40.704	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	340	LEU	0	-0.042	-0.003	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	341	TYR	0	0.023	0.004	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.034	0.025	31.617	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	SER	0	-0.021	-0.012	33.085	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	344	ALA	0	0.009	-0.008	33.313	0.002	0.002	0.000	0.000	0.000	0.000
318	A	345	VAL	0	0.002	0.001	31.394	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	346	LEU	0	-0.026	-0.004	34.115	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.042	0.018	36.516	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	348	ALA	0	0.080	0.020	37.571	0.000	0.000	0.000	0.000	0.000	0.000
322	A	349	LYS	1	0.881	0.932	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.035	0.020	40.730	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	351	LEU	0	0.099	0.068	35.437	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	ARG	1	0.936	0.959	39.677	0.005	0.005	0.000	0.000	0.000	0.000
326	A	353	LEU	0	-0.045	-0.011	42.304	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	354	GLN	0	0.084	0.058	38.962	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	355	THR	0	0.044	0.023	40.759	0.000	0.000	0.000	0.000	0.000	0.000
329	A	356	ARG	1	0.885	0.938	42.887	0.002	0.002	0.000	0.000	0.000	0.000
330	A	357	THR	0	-0.036	-0.034	46.288	0.000	0.000	0.000	0.000	0.000	0.000
331	A	358	TRP	0	0.015	-0.002	42.315	0.000	0.000	0.000	0.000	0.000	0.000
332	A	359	THR	0	-0.061	-0.042	45.617	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	360	ARG	1	0.729	0.824	47.280	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	361	ILE	0	0.017	0.029	47.324	0.000	0.000	0.000	0.000	0.000	0.000
335	A	362	LYS	1	0.846	0.953	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000

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