FMO DATABASE

FMODB ID: 6NMLZ

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	OptAll
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	-5155682.24126
FMO2-HF: Nuclear repulsion	5026913.619836
FMO2-HF: Total energy	-128768.621424
FMO2-MP2: Total energy	-129149.244313

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.
-10.747	-3.076	4.29	-5.261	-6.698	-0.022

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 : -0.054 / q_NPA : -0.032

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	0.014	3.025	1.622	3.815	0.098	-0.891	-1.400	0.001
4	A	31	ILE	0	-0.008	-0.008	5.713	-0.623	-0.547	-0.001	-0.004	-0.071	0.000
5	A	32	TYR	0	0.003	0.003	8.658	0.056	0.056	0.000	0.000	0.000	0.000
6	A	33	ASN	0	0.006	-0.025	11.933	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	34	TRP	0	0.033	0.011	14.692	0.010	0.010	0.000	0.000	0.000	0.000
8	A	35	THR	0	-0.035	-0.046	16.687	0.009	0.009	0.000	0.000	0.000	0.000
9	A	36	ASP	-1	-0.876	-0.915	17.298	0.003	0.003	0.000	0.000	0.000	0.000
10	A	37	TYR	0	0.009	-0.007	17.324	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	38	ILE	0	0.001	0.008	13.076	0.009	0.009	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.074	0.047	16.479	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	40	PRO	0	-0.017	-0.011	15.761	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	41	THR	0	-0.085	-0.055	15.419	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	42	THR	0	0.044	0.030	13.466	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	43	LEU	0	0.035	0.021	8.928	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	44	LYS	1	0.960	0.978	9.664	0.179	0.179	0.000	0.000	0.000	0.000
18	A	45	ASP	-1	-0.855	-0.913	11.499	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	46	PHE	0	0.070	0.036	6.552	0.021	0.021	0.000	0.000	0.000	0.000
20	A	47	THR	0	-0.015	-0.004	6.402	0.062	0.062	0.000	0.000	0.000	0.000
21	A	48	LYS	1	0.800	0.897	8.694	0.239	0.239	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.848	-0.887	12.098	0.030	0.030	0.000	0.000	0.000	0.000
23	A	50	SER	0	-0.027	-0.031	9.027	0.069	0.069	0.000	0.000	0.000	0.000
24	A	51	GLY	0	-0.015	0.000	8.615	0.148	0.148	0.000	0.000	0.000	0.000
25	A	52	ILE	0	-0.035	-0.014	4.368	0.014	0.165	-0.001	-0.013	-0.138	0.000
26	A	53	ASP	-1	-0.878	-0.924	2.523	-4.579	-3.521	0.676	-0.729	-1.005	-0.003
27	A	54	VAL	0	-0.054	-0.033	2.415	-3.087	-1.000	2.776	-2.643	-2.219	-0.024
28	A	55	SER	0	-0.039	-0.002	2.770	-3.423	-1.613	0.738	-0.887	-1.661	0.004
29	A	56	TYR	0	0.035	-0.002	4.144	-0.675	-0.602	0.004	-0.054	-0.022	0.000
30	A	57	ASP	-1	-0.809	-0.852	7.909	0.468	0.468	0.000	0.000	0.000	0.000
31	A	58	VAL	0	-0.048	-0.040	10.620	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	59	PHE	0	-0.082	-0.030	14.248	0.001	0.001	0.000	0.000	0.000	0.000
33	A	60	ASP	-1	-0.863	-0.937	17.729	0.081	0.081	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.035	-0.030	21.244	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	62	ASN	0	0.015	-0.014	21.492	0.017	0.017	0.000	0.000	0.000	0.000
36	A	63	GLU	-1	-0.841	-0.906	22.353	0.084	0.084	0.000	0.000	0.000	0.000
37	A	64	THR	0	-0.020	-0.007	18.585	0.001	0.001	0.000	0.000	0.000	0.000
38	A	65	LEU	0	-0.009	0.017	16.492	0.018	0.018	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.803	-0.906	19.254	0.082	0.082	0.000	0.000	0.000	0.000
40	A	67	GLY	0	0.003	-0.002	22.261	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	68	LYS	1	0.874	0.933	13.945	-0.271	-0.271	0.000	0.000	0.000	0.000
42	A	69	LEU	0	0.012	0.011	16.342	0.002	0.002	0.000	0.000	0.000	0.000
43	A	70	VAL	0	-0.034	-0.015	19.145	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	71	SER	0	-0.064	-0.042	19.548	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	72	GLY	0	-0.039	-0.010	19.958	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	73	HIS	0	-0.022	-0.010	12.049	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	74	SER	0	-0.029	0.006	14.184	0.012	0.012	0.000	0.000	0.000	0.000
48	A	75	GLY	0	-0.020	-0.009	10.155	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	76	TYR	0	-0.079	-0.078	8.373	0.035	0.035	0.000	0.000	0.000	0.000
50	A	77	ASP	-1	-0.780	-0.903	6.592	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	78	ILE	0	-0.045	-0.018	9.865	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.010	-0.006	11.437	0.057	0.057	0.000	0.000	0.000	0.000
53	A	80	VAL	0	-0.001	0.000	14.255	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	81	PRO	0	-0.010	0.007	17.053	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	82	SER	0	0.108	0.055	20.363	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	83	ASN	0	0.038	-0.014	23.890	0.003	0.003	0.000	0.000	0.000	0.000
57	A	84	ASN	0	0.000	0.008	26.095	0.001	0.001	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.012	-0.002	21.119	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	86	LEU	0	0.009	0.006	21.494	0.000	0.000	0.000	0.000	0.000	0.000
60	A	87	GLY	0	0.049	0.018	24.549	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.713	0.857	27.461	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	89	GLN	0	0.004	0.005	24.268	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.022	0.007	24.961	0.003	0.003	0.000	0.000	0.000	0.000
64	A	91	GLN	0	-0.076	-0.038	26.187	0.002	0.002	0.000	0.000	0.000	0.000
65	A	92	ALA	0	0.012	0.012	25.970	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	93	GLY	0	-0.030	-0.007	24.426	0.001	0.001	0.000	0.000	0.000	0.000
67	A	94	ALA	0	0.018	0.009	21.038	0.004	0.004	0.000	0.000	0.000	0.000
68	A	95	PHE	0	0.012	0.000	18.384	0.011	0.011	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.028	-0.018	14.583	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	97	LYS	1	0.838	0.900	19.597	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	98	LEU	0	0.006	0.011	17.714	0.010	0.010	0.000	0.000	0.000	0.000
72	A	99	ASP	-1	-0.799	-0.884	18.174	0.139	0.139	0.000	0.000	0.000	0.000
73	A	100	LYS	1	0.821	0.900	19.248	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	101	SER	0	-0.111	-0.065	21.041	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.782	0.881	15.288	-0.256	-0.256	0.000	0.000	0.000	0.000
76	A	103	LEU	0	-0.013	0.011	16.367	0.010	0.010	0.000	0.000	0.000	0.000
77	A	104	PRO	0	0.032	0.020	18.472	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.047	-0.041	19.001	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	106	TRP	0	0.086	0.041	21.491	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.761	0.868	23.188	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	108	ASN	0	-0.027	-0.020	22.566	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.005	0.000	22.973	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.779	-0.898	26.518	0.035	0.035	0.000	0.000	0.000	0.000
84	A	111	PRO	0	-0.043	-0.025	29.915	0.003	0.003	0.000	0.000	0.000	0.000
85	A	112	ALA	0	-0.026	0.000	31.950	0.001	0.001	0.000	0.000	0.000	0.000
86	A	113	LEU	0	0.034	-0.004	29.139	0.001	0.001	0.000	0.000	0.000	0.000
87	A	114	LEU	0	-0.002	0.009	25.762	0.003	0.003	0.000	0.000	0.000	0.000
88	A	115	LYS	1	0.805	0.896	29.641	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	116	GLN	0	0.002	-0.015	32.453	0.001	0.001	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.030	0.026	25.200	0.001	0.001	0.000	0.000	0.000	0.000
91	A	118	GLU	-1	-0.853	-0.912	29.770	0.054	0.054	0.000	0.000	0.000	0.000
92	A	119	VAL	0	-0.051	-0.012	31.442	0.000	0.000	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.056	-0.031	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	121	ASP	-1	-0.735	-0.876	24.904	0.089	0.089	0.000	0.000	0.000	0.000
95	A	122	PRO	0	0.036	0.028	28.246	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	123	GLY	0	-0.008	-0.004	29.505	0.003	0.003	0.000	0.000	0.000	0.000
97	A	124	ASN	0	-0.086	-0.052	25.524	0.004	0.004	0.000	0.000	0.000	0.000
98	A	125	GLN	0	-0.013	-0.006	24.935	0.006	0.006	0.000	0.000	0.000	0.000
99	A	126	TYR	0	-0.029	-0.027	21.510	0.003	0.003	0.000	0.000	0.000	0.000
100	A	127	ALA	0	-0.004	0.006	20.262	0.011	0.011	0.000	0.000	0.000	0.000
101	A	128	VAL	0	0.012	-0.001	19.050	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	129	PRO	0	-0.025	-0.015	20.627	0.005	0.005	0.000	0.000	0.000	0.000
103	A	130	TYR	0	-0.092	-0.056	16.315	0.000	0.000	0.000	0.000	0.000	0.000
104	A	131	LEU	0	0.005	-0.003	20.596	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	132	TRP	0	-0.079	-0.049	23.447	0.006	0.006	0.000	0.000	0.000	0.000
106	A	133	GLY	0	0.041	0.020	26.933	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	134	THR	0	0.033	0.012	29.983	0.001	0.001	0.000	0.000	0.000	0.000
108	A	135	ASN	0	-0.055	-0.013	33.252	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	136	GLY	0	0.067	0.011	35.742	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	137	ILE	0	-0.048	-0.017	38.877	0.000	0.000	0.000	0.000	0.000	0.000
111	A	138	GLY	0	0.048	0.025	39.430	0.000	0.000	0.000	0.000	0.000	0.000
112	A	139	TYR	0	-0.023	-0.033	40.286	0.000	0.000	0.000	0.000	0.000	0.000
113	A	140	ASN	0	0.028	0.034	42.716	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.033	0.020	43.990	0.000	0.000	0.000	0.000	0.000	0.000
115	A	142	ALA	0	0.007	0.000	46.575	0.000	0.000	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.856	0.915	47.656	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	144	VAL	0	-0.005	0.000	47.416	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	LYS	1	0.851	0.912	50.252	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.954	-0.977	52.701	0.006	0.006	0.000	0.000	0.000	0.000
120	A	147	VAL	0	-0.079	-0.042	53.016	0.000	0.000	0.000	0.000	0.000	0.000
121	A	148	LEU	0	-0.053	-0.030	51.454	0.000	0.000	0.000	0.000	0.000	0.000
122	A	149	GLY	0	-0.019	0.011	54.963	0.000	0.000	0.000	0.000	0.000	0.000
123	A	150	ASP	-1	-0.844	-0.931	53.694	0.006	0.006	0.000	0.000	0.000	0.000
124	A	151	GLN	0	-0.037	-0.010	53.060	0.000	0.000	0.000	0.000	0.000	0.000
125	A	152	PRO	0	0.003	0.008	50.412	0.000	0.000	0.000	0.000	0.000	0.000
126	A	153	ILE	0	-0.004	-0.014	45.729	0.001	0.001	0.000	0.000	0.000	0.000
127	A	154	ASP	-1	-0.793	-0.914	45.713	0.014	0.014	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.062	-0.054	46.243	0.001	0.001	0.000	0.000	0.000	0.000
129	A	156	TRP	0	0.017	-0.013	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	ALA	0	0.022	0.021	46.677	0.000	0.000	0.000	0.000	0.000	0.000
131	A	158	ILE	0	-0.041	-0.018	47.593	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	159	LEU	0	0.006	-0.018	43.717	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	PHE	0	-0.019	-0.024	44.213	0.000	0.000	0.000	0.000	0.000	0.000
134	A	161	GLU	-1	-0.798	-0.856	50.096	0.015	0.015	0.000	0.000	0.000	0.000
135	A	162	PRO	0	-0.047	-0.034	53.674	0.000	0.000	0.000	0.000	0.000	0.000
136	A	163	GLU	-1	-0.975	-0.987	55.992	0.011	0.011	0.000	0.000	0.000	0.000
137	A	164	ASN	0	-0.021	-0.001	52.381	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	165	MET	0	0.070	0.053	48.684	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.919	0.974	52.751	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.822	0.921	54.910	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	168	LEU	0	0.099	0.041	49.420	0.000	0.000	0.000	0.000	0.000	0.000
142	A	169	ALA	0	-0.013	-0.010	51.727	0.000	0.000	0.000	0.000	0.000	0.000
143	A	170	LYS	1	0.776	0.894	52.969	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	171	CYS	0	0.034	0.018	50.878	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	172	GLY	0	0.022	0.028	48.816	0.000	0.000	0.000	0.000	0.000	0.000
146	A	173	VAL	0	0.038	0.003	46.481	0.000	0.000	0.000	0.000	0.000	0.000
147	A	174	ALA	0	-0.014	0.008	42.280	0.000	0.000	0.000	0.000	0.000	0.000
148	A	175	PHE	0	0.016	-0.006	42.411	0.000	0.000	0.000	0.000	0.000	0.000
149	A	176	MET	0	0.065	0.046	33.908	0.000	0.000	0.000	0.000	0.000	0.000
150	A	177	ASP	-1	-0.823	-0.910	38.352	0.024	0.024	0.000	0.000	0.000	0.000
151	A	178	SER	0	-0.005	-0.032	36.992	0.001	0.001	0.000	0.000	0.000	0.000
152	A	179	GLY	0	-0.003	-0.006	39.077	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.896	-0.923	34.713	0.040	0.040	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.733	-0.821	34.021	0.040	0.040	0.000	0.000	0.000	0.000
155	A	182	MET	0	-0.033	-0.011	37.922	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	183	LEU	0	-0.066	-0.031	41.531	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	184	PRO	0	0.001	0.008	38.812	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.064	0.050	40.771	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.002	-0.008	42.356	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	LEU	0	-0.080	-0.044	43.656	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	188	ASN	0	0.008	-0.003	42.731	0.000	0.000	0.000	0.000	0.000	0.000
162	A	189	TYR	0	-0.099	-0.080	44.884	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.050	-0.025	47.483	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	191	GLY	0	-0.024	0.004	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	192	LEU	0	-0.077	-0.033	47.950	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	ASP	-1	-0.815	-0.918	42.378	0.032	0.032	0.000	0.000	0.000	0.000
167	A	194	PRO	0	0.014	0.012	40.110	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	ASN	0	-0.033	-0.013	37.574	0.002	0.002	0.000	0.000	0.000	0.000
169	A	196	THR	0	0.027	0.001	40.644	0.001	0.001	0.000	0.000	0.000	0.000
170	A	197	HIS	0	-0.055	-0.061	40.273	0.002	0.002	0.000	0.000	0.000	0.000
171	A	198	ASP	-1	-0.818	-0.881	44.871	0.022	0.022	0.000	0.000	0.000	0.000
172	A	199	PRO	0	-0.028	-0.039	48.644	0.000	0.000	0.000	0.000	0.000	0.000
173	A	200	LYS	1	0.816	0.890	50.242	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	201	ASP	-1	-0.774	-0.850	48.513	0.023	0.023	0.000	0.000	0.000	0.000
175	A	202	TYR	0	0.014	-0.005	42.736	0.000	0.000	0.000	0.000	0.000	0.000
176	A	203	LYS	1	0.804	0.880	48.697	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	204	LYN	0	0.006	0.030	51.575	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	205	ALA	0	0.087	0.041	47.143	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	206	GLU	-1	-0.764	-0.863	49.298	0.020	0.020	0.000	0.000	0.000	0.000
180	A	207	GLU	-1	-0.870	-0.902	50.409	0.015	0.015	0.000	0.000	0.000	0.000
181	A	208	VAL	0	0.041	0.021	50.483	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	209	LEU	0	0.019	0.006	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	210	THR	0	-0.039	-0.048	50.145	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	211	LYS	1	0.800	0.901	53.011	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	212	VAL	0	0.002	0.008	50.028	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	213	ARG	1	0.924	0.971	50.091	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	214	PRO	0	-0.075	-0.043	51.898	0.000	0.000	0.000	0.000	0.000	0.000
188	A	215	TYR	0	-0.033	-0.008	52.462	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	216	VAL	0	-0.013	0.017	46.746	0.000	0.000	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.015	-0.008	47.636	0.000	0.000	0.000	0.000	0.000	0.000
191	A	218	TYR	0	-0.060	-0.069	41.373	0.000	0.000	0.000	0.000	0.000	0.000
192	A	219	PHE	0	0.019	0.007	42.901	0.000	0.000	0.000	0.000	0.000	0.000
193	A	220	HIS	0	0.011	-0.001	36.412	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	SER	0	0.022	0.004	34.360	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	222	SER	0	0.060	0.027	33.291	0.001	0.001	0.000	0.000	0.000	0.000
196	A	223	LYS	1	0.807	0.904	35.262	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	224	TYR	0	0.046	-0.009	33.698	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	225	ILE	0	0.022	0.040	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	226	SER	0	-0.008	-0.014	36.384	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.784	-0.862	38.003	0.013	0.013	0.000	0.000	0.000	0.000
201	A	228	LEU	0	0.006	0.004	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	229	ALA	0	0.044	0.032	37.158	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	230	ASN	0	-0.098	-0.053	39.272	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	231	GLY	0	0.058	0.037	42.185	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	ASN	0	-0.101	-0.052	43.504	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	233	ILE	0	-0.071	-0.028	42.189	0.000	0.000	0.000	0.000	0.000	0.000
207	A	234	CYS	0	-0.065	-0.017	46.247	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	235	VAL	0	0.053	0.018	44.242	0.000	0.000	0.000	0.000	0.000	0.000
209	A	236	ALA	0	0.002	-0.009	40.631	0.000	0.000	0.000	0.000	0.000	0.000
210	A	237	PHE	0	-0.004	0.000	37.537	0.000	0.000	0.000	0.000	0.000	0.000
211	A	238	GLY	0	0.012	-0.010	36.711	0.000	0.000	0.000	0.000	0.000	0.000
212	A	239	TYR	0	-0.036	-0.043	31.471	0.000	0.000	0.000	0.000	0.000	0.000
213	A	240	SER	0	0.021	0.016	31.142	0.000	0.000	0.000	0.000	0.000	0.000
214	A	241	GLY	0	0.101	0.038	29.108	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	242	ASP	-1	-0.814	-0.890	29.987	0.034	0.034	0.000	0.000	0.000	0.000
216	A	243	VAL	0	-0.037	-0.021	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	244	PHE	0	0.024	0.017	30.055	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.017	-0.006	29.244	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	246	ALA	0	-0.077	-0.045	31.801	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	247	ALA	0	0.014	0.008	35.111	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	248	ALA	0	0.122	0.071	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	249	ARG	1	0.894	0.942	30.944	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	250	ALA	0	-0.040	-0.020	34.993	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	251	GLU	-1	-0.956	-0.979	35.869	0.002	0.002	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.962	-0.979	31.500	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	253	ALA	0	-0.069	-0.022	36.358	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	254	GLY	0	-0.014	-0.006	39.219	0.000	0.000	0.000	0.000	0.000	0.000
228	A	255	LYS	1	0.814	0.893	41.626	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	256	GLY	0	0.022	0.015	43.518	0.000	0.000	0.000	0.000	0.000	0.000
230	A	257	ILE	0	-0.093	-0.044	42.359	0.000	0.000	0.000	0.000	0.000	0.000
231	A	258	ASP	-1	-0.835	-0.922	41.829	0.006	0.006	0.000	0.000	0.000	0.000
232	A	259	ILE	0	-0.061	-0.043	38.360	0.001	0.001	0.000	0.000	0.000	0.000
233	A	260	GLN	0	-0.009	0.005	39.499	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	261	TYR	0	-0.038	-0.040	35.566	0.002	0.002	0.000	0.000	0.000	0.000
235	A	262	VAL	0	-0.013	-0.010	39.108	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	263	ILE	0	0.031	0.025	35.300	0.001	0.001	0.000	0.000	0.000	0.000
237	A	264	PRO	0	-0.038	-0.018	39.670	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.921	0.955	42.807	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	266	GLU	-1	-0.803	-0.871	45.185	0.018	0.018	0.000	0.000	0.000	0.000
240	A	267	GLY	0	0.045	0.035	41.310	0.001	0.001	0.000	0.000	0.000	0.000
241	A	268	ALA	0	-0.050	-0.016	37.946	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	269	ASN	0	-0.011	-0.025	33.560	0.002	0.002	0.000	0.000	0.000	0.000
243	A	270	LEU	0	-0.013	0.002	30.653	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	271	TRP	0	-0.059	-0.012	25.691	0.003	0.003	0.000	0.000	0.000	0.000
245	A	272	PHE	0	0.044	-0.010	25.079	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.804	-0.857	20.770	0.084	0.084	0.000	0.000	0.000	0.000
247	A	274	LEU	0	-0.039	-0.024	20.834	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	275	MET	0	0.000	0.018	15.834	0.014	0.014	0.000	0.000	0.000	0.000
249	A	276	ALA	0	0.001	-0.003	16.457	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	277	ILE	0	0.026	0.015	12.971	0.022	0.022	0.000	0.000	0.000	0.000
251	A	278	PRO	0	0.033	0.018	13.282	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	279	ALA	0	-0.029	-0.013	15.647	0.003	0.003	0.000	0.000	0.000	0.000
253	A	280	ASP	-1	-0.809	-0.910	13.691	0.156	0.156	0.000	0.000	0.000	0.000
254	A	281	ALA	0	-0.030	0.002	11.441	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	282	LYS	1	0.773	0.882	7.472	-0.122	-0.122	0.000	0.000	0.000	0.000
256	A	283	ALA	0	-0.027	-0.018	5.861	0.080	0.080	0.000	0.000	0.000	0.000
257	A	284	ALA	0	0.050	0.020	7.910	0.066	0.066	0.000	0.000	0.000	0.000
258	A	285	ASP	-1	-0.812	-0.894	10.777	0.320	0.320	0.000	0.000	0.000	0.000
259	A	286	ASN	0	0.007	0.001	4.368	-0.751	-0.528	0.000	-0.040	-0.182	0.000
260	A	287	ALA	0	0.041	0.021	8.134	-0.132	-0.132	0.000	0.000	0.000	0.000
261	A	288	TYR	0	0.021	0.000	10.017	-0.054	-0.054	0.000	0.000	0.000	0.000
262	A	289	ALA	0	0.030	0.020	10.013	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	290	PHE	0	0.032	0.011	9.246	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	291	ILE	0	-0.009	-0.018	11.280	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	292	ASP	-1	-0.829	-0.921	14.700	0.079	0.079	0.000	0.000	0.000	0.000
266	A	293	TYR	0	-0.049	-0.038	13.071	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	294	LEU	0	0.010	-0.009	13.585	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	295	LEU	0	-0.009	0.011	16.778	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	296	ARG	1	0.810	0.901	16.284	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	297	PRO	0	-0.010	0.005	20.664	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.801	-0.931	20.501	0.003	0.003	0.000	0.000	0.000	0.000
272	A	299	VAL	0	-0.080	-0.023	16.328	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	300	ILE	0	0.010	0.000	19.598	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	301	ALA	0	0.002	0.003	21.016	0.000	0.000	0.000	0.000	0.000	0.000
275	A	302	LYS	1	0.932	0.960	19.188	0.039	0.039	0.000	0.000	0.000	0.000
276	A	303	VAL	0	-0.029	-0.005	17.879	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	304	SER	0	0.015	-0.007	20.591	0.004	0.004	0.000	0.000	0.000	0.000
278	A	305	ASP	-1	-0.866	-0.932	24.233	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	306	TYR	0	-0.144	-0.093	19.826	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	307	VAL	0	-0.008	-0.008	20.963	0.001	0.001	0.000	0.000	0.000	0.000
281	A	308	GLY	0	0.029	0.029	23.963	0.003	0.003	0.000	0.000	0.000	0.000
282	A	309	TYR	0	-0.014	-0.006	25.039	0.000	0.000	0.000	0.000	0.000	0.000
283	A	310	ALA	0	0.056	0.045	26.281	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	311	ASN	0	0.062	0.005	23.991	0.008	0.008	0.000	0.000	0.000	0.000
285	A	312	ALA	0	0.030	0.012	25.066	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	313	ILE	0	0.014	0.023	22.016	0.002	0.002	0.000	0.000	0.000	0.000
287	A	314	PRO	0	0.019	0.007	26.435	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	315	GLY	0	-0.019	-0.010	28.210	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.042	0.009	25.394	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	317	ARG	1	0.853	0.938	27.220	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	318	PRO	0	-0.062	-0.037	30.547	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	319	LEU	0	-0.081	-0.043	26.252	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	320	MET	0	-0.042	0.021	26.618	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	321	ASP	-1	-0.848	-0.902	28.471	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	322	LYS	1	0.781	0.869	30.446	0.000	0.000	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.064	-0.042	32.263	0.003	0.003	0.000	0.000	0.000	0.000
297	A	324	VAL	0	0.039	0.024	28.184	0.002	0.002	0.000	0.000	0.000	0.000
298	A	325	SER	0	-0.038	-0.056	31.463	0.002	0.002	0.000	0.000	0.000	0.000
299	A	326	ASP	-1	-0.806	-0.875	32.503	0.008	0.008	0.000	0.000	0.000	0.000
300	A	327	SER	0	0.039	0.039	34.635	0.000	0.000	0.000	0.000	0.000	0.000
301	A	328	GLU	-1	-0.908	-0.976	35.519	0.015	0.015	0.000	0.000	0.000	0.000
302	A	329	GLU	-1	-0.874	-0.923	35.486	0.015	0.015	0.000	0.000	0.000	0.000
303	A	330	VAL	0	-0.018	-0.016	30.923	0.003	0.003	0.000	0.000	0.000	0.000
304	A	331	TYR	0	-0.037	-0.023	28.244	0.004	0.004	0.000	0.000	0.000	0.000
305	A	332	PRO	0	0.021	0.032	34.569	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	333	PRO	0	0.017	0.006	38.135	0.001	0.001	0.000	0.000	0.000	0.000
307	A	334	GLN	0	-0.027	-0.024	38.143	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	ALA	0	0.010	0.008	40.878	0.001	0.001	0.000	0.000	0.000	0.000
309	A	336	VAL	0	-0.047	-0.014	39.910	0.000	0.000	0.000	0.000	0.000	0.000
310	A	337	LEU	0	0.027	0.016	34.457	0.001	0.001	0.000	0.000	0.000	0.000
311	A	338	ASP	-1	-0.880	-0.944	38.181	0.026	0.026	0.000	0.000	0.000	0.000
312	A	339	LYS	1	0.769	0.881	40.651	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	340	LEU	0	-0.021	0.013	34.351	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	TYR	0	0.035	0.018	37.206	0.000	0.000	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.040	0.031	31.436	0.001	0.001	0.000	0.000	0.000	0.000
316	A	343	SER	0	0.002	-0.008	32.620	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	344	ALA	0	0.018	0.007	32.852	0.003	0.003	0.000	0.000	0.000	0.000
318	A	345	VAL	0	-0.003	0.000	31.402	0.000	0.000	0.000	0.000	0.000	0.000
319	A	346	LEU	0	-0.019	0.002	34.103	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.034	0.015	36.733	0.001	0.001	0.000	0.000	0.000	0.000
321	A	348	ALA	0	0.057	0.016	37.771	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	349	LYS	1	0.885	0.939	39.112	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.041	0.029	40.697	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	351	LEU	0	0.099	0.068	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	352	ARG	1	0.955	0.979	39.684	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	353	LEU	0	-0.061	-0.015	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	354	GLN	0	0.091	0.043	39.315	0.000	0.000	0.000	0.000	0.000	0.000
328	A	355	THR	0	0.029	0.004	40.598	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	356	ARG	1	0.889	0.946	42.651	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	357	THR	0	-0.037	-0.035	46.172	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	358	TRP	0	0.021	-0.003	41.940	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	359	THR	0	-0.063	-0.043	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	360	ARG	1	0.752	0.839	46.954	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	361	ILE	0	0.000	0.022	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	362	LYS	1	0.794	0.898	43.503	-0.025	-0.025	0.000	0.000	0.000	0.000

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