FMO DATABASE

FMODB ID: 2LN6R

Calculation Name: 3BTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BTN

Chain ID: A

ChEMBL ID:

UniProt ID: O35484

Base Structure: X-ray

Registration Date: 2023-09-27

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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6749856.990698
FMO2-HF: Nuclear repulsion	6589753.981184
FMO2-HF: Total energy	-160103.009514
FMO2-MP2: Total energy	-160559.438433

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-3.238	-0.927	0.033	-1.014	-1.33	0

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.026

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].
3	A	10	TYR	0	0.008	-0.036	3.075	-1.202	0.889	0.035	-0.983	-1.143
4	A	11	SER	0	-0.021	0.009	6.862	0.100	0.100	0.000	0.000	0.000
5	A	12	VAL	0	-0.048	-0.021	9.978	0.005	0.005	0.000	0.000	0.000
6	A	13	GLY	0	0.041	0.013	12.925	0.030	0.030	0.000	0.000	0.000
7	A	14	LEU	0	-0.035	-0.015	16.249	-0.014	-0.014	0.000	0.000	0.000
8	A	15	LEU	0	-0.023	-0.021	19.106	0.029	0.029	0.000	0.000	0.000
9	A	16	ASP	-1	-0.867	-0.932	22.205	-0.039	-0.039	0.000	0.000	0.000
10	A	17	GLU	-1	-0.879	-0.969	25.628	-0.070	-0.070	0.000	0.000	0.000
11	A	18	GLY	0	-0.059	-0.006	28.457	0.003	0.003	0.000	0.000	0.000
12	A	19	THR	0	-0.096	-0.043	24.368	0.007	0.007	0.000	0.000	0.000
13	A	20	ASN	0	0.050	0.008	24.753	-0.011	-0.011	0.000	0.000	0.000
14	A	21	LEU	0	0.070	0.020	20.387	0.009	0.009	0.000	0.000	0.000
15	A	22	GLY	0	0.045	0.028	23.241	0.008	0.008	0.000	0.000	0.000
16	A	23	ASN	0	-0.016	-0.007	25.045	0.003	0.003	0.000	0.000	0.000
17	A	24	VAL	0	0.019	0.014	18.730	0.013	0.013	0.000	0.000	0.000
18	A	25	ILE	0	0.031	0.018	21.003	0.016	0.016	0.000	0.000	0.000
19	A	26	ASP	-1	-0.824	-0.902	22.723	0.029	0.029	0.000	0.000	0.000
20	A	27	ASN	0	-0.046	-0.014	19.463	0.014	0.014	0.000	0.000	0.000
21	A	28	TYR	0	0.009	0.002	15.150	-0.001	-0.001	0.000	0.000	0.000
22	A	29	VAL	0	0.021	0.018	20.393	0.017	0.017	0.000	0.000	0.000
23	A	30	TYR	0	-0.047	-0.007	23.451	0.012	0.012	0.000	0.000	0.000
24	A	31	GLU	-1	-0.816	-0.914	16.983	0.191	0.191	0.000	0.000	0.000
25	A	32	HIS	1	0.772	0.860	16.289	-0.132	-0.132	0.000	0.000	0.000
26	A	33	THR	0	-0.053	-0.036	21.142	0.002	0.002	0.000	0.000	0.000
27	A	34	LEU	0	-0.053	-0.004	22.836	-0.001	-0.001	0.000	0.000	0.000
28	A	35	THR	0	0.001	-0.001	19.264	0.012	0.012	0.000	0.000	0.000
29	A	36	GLY	0	-0.011	-0.010	20.943	-0.016	-0.016	0.000	0.000	0.000
30	A	37	LYS	1	0.798	0.908	21.690	-0.079	-0.079	0.000	0.000	0.000
31	A	38	ASN	0	0.031	0.010	15.888	-0.039	-0.039	0.000	0.000	0.000
32	A	39	ALA	0	0.046	0.041	19.117	-0.001	-0.001	0.000	0.000	0.000
33	A	40	PHE	0	-0.073	-0.046	16.234	0.029	0.029	0.000	0.000	0.000
34	A	41	PHE	0	0.082	0.040	14.445	-0.016	-0.016	0.000	0.000	0.000
35	A	42	VAL	0	-0.027	-0.023	15.490	0.016	0.016	0.000	0.000	0.000
36	A	43	GLY	0	0.046	0.010	14.551	-0.002	-0.002	0.000	0.000	0.000
37	A	44	ASP	-1	-0.847	-0.937	15.197	-0.180	-0.180	0.000	0.000	0.000
38	A	45	LEU	0	0.019	-0.007	11.076	-0.010	-0.010	0.000	0.000	0.000
39	A	46	GLY	0	0.061	0.030	15.446	-0.010	-0.010	0.000	0.000	0.000
40	A	47	LYS	1	0.857	0.933	18.947	0.117	0.117	0.000	0.000	0.000
41	A	48	ILE	0	0.000	0.010	14.260	0.007	0.007	0.000	0.000	0.000
42	A	49	VAL	0	0.017	0.005	17.209	0.003	0.003	0.000	0.000	0.000
43	A	50	LYS	1	0.838	0.910	19.566	0.162	0.162	0.000	0.000	0.000
44	A	51	LYS	1	0.806	0.911	21.043	0.147	0.147	0.000	0.000	0.000
45	A	52	HIS	0	0.041	0.050	20.182	0.010	0.010	0.000	0.000	0.000
46	A	53	SER	0	0.055	0.028	22.320	0.010	0.010	0.000	0.000	0.000
47	A	54	GLN	0	0.038	0.044	25.013	0.010	0.010	0.000	0.000	0.000
48	A	55	TRP	0	0.009	-0.010	24.979	0.009	0.009	0.000	0.000	0.000
49	A	56	GLN	0	-0.026	-0.030	23.776	0.007	0.007	0.000	0.000	0.000
50	A	57	THR	0	-0.044	-0.026	27.642	0.008	0.008	0.000	0.000	0.000
51	A	58	VAL	0	-0.036	-0.011	30.280	0.008	0.008	0.000	0.000	0.000
52	A	59	VAL	0	-0.021	-0.020	29.259	0.007	0.007	0.000	0.000	0.000
53	A	60	ALA	0	0.020	0.016	29.888	-0.007	-0.007	0.000	0.000	0.000
54	A	61	GLN	0	-0.001	0.006	30.326	-0.011	-0.011	0.000	0.000	0.000
55	A	62	ILE	0	-0.021	-0.003	28.857	0.002	0.002	0.000	0.000	0.000
56	A	63	LYS	1	0.920	0.969	23.145	0.204	0.204	0.000	0.000	0.000
57	A	64	PRO	0	0.019	0.025	22.414	0.004	0.004	0.000	0.000	0.000
58	A	65	PHE	0	-0.039	-0.042	21.288	-0.022	-0.022	0.000	0.000	0.000
59	A	66	TYR	0	0.007	-0.004	14.717	0.025	0.025	0.000	0.000	0.000
60	A	67	THR	0	-0.020	-0.021	18.624	-0.011	-0.011	0.000	0.000	0.000
61	A	68	VAL	0	0.004	-0.001	14.010	0.002	0.002	0.000	0.000	0.000
62	A	69	LYS	1	0.880	0.925	15.809	0.127	0.127	0.000	0.000	0.000
63	A	70	CYS	0	-0.016	0.026	18.213	0.023	0.023	0.000	0.000	0.000
64	A	71	ASN	0	0.012	0.002	12.962	-0.011	-0.011	0.000	0.000	0.000
65	A	72	SER	0	0.031	0.030	12.182	-0.029	-0.029	0.000	0.000	0.000
66	A	73	THR	0	0.036	0.026	8.375	-0.122	-0.122	0.000	0.000	0.000
67	A	74	PRO	0	0.054	0.009	4.659	-0.038	0.012	-0.001	-0.003	-0.046
68	A	75	ALA	0	0.021	0.025	6.519	0.002	0.002	0.000	0.000	0.000
69	A	76	VAL	0	0.006	0.003	7.653	0.105	0.105	0.000	0.000	0.000
70	A	77	LEU	0	-0.035	-0.016	9.671	0.055	0.055	0.000	0.000	0.000
71	A	78	GLU	-1	-0.769	-0.866	6.032	-2.056	-2.056	0.000	0.000	0.000
72	A	79	ILE	0	0.016	0.003	10.177	0.074	0.074	0.000	0.000	0.000
73	A	80	LEU	0	-0.003	0.001	12.605	0.069	0.069	0.000	0.000	0.000
74	A	81	ALA	0	0.003	-0.004	13.074	0.044	0.044	0.000	0.000	0.000
75	A	82	ALA	0	-0.030	-0.014	13.776	0.040	0.040	0.000	0.000	0.000
76	A	83	LEU	0	-0.006	-0.003	15.617	0.048	0.048	0.000	0.000	0.000
77	A	84	GLY	0	-0.015	0.011	17.907	0.039	0.039	0.000	0.000	0.000
78	A	85	THR	0	-0.079	-0.035	17.500	0.022	0.022	0.000	0.000	0.000
79	A	86	GLY	0	-0.032	-0.006	18.729	-0.019	-0.019	0.000	0.000	0.000
80	A	87	PHE	0	-0.031	-0.031	14.509	-0.010	-0.010	0.000	0.000	0.000
81	A	88	ALA	0	0.032	0.011	18.983	0.020	0.020	0.000	0.000	0.000
82	A	89	CYS	0	-0.037	-0.001	17.608	-0.016	-0.016	0.000	0.000	0.000
83	A	90	SER	0	-0.042	-0.053	20.313	0.024	0.024	0.000	0.000	0.000
84	A	91	SER	0	-0.025	-0.058	19.227	0.014	0.014	0.000	0.000	0.000
85	A	92	LYS	1	0.898	0.929	19.250	0.112	0.112	0.000	0.000	0.000
86	A	93	ASN	0	0.040	0.012	15.299	-0.010	-0.010	0.000	0.000	0.000
87	A	94	GLU	-1	-0.701	-0.780	14.664	-0.228	-0.228	0.000	0.000	0.000
88	A	95	MET	0	0.008	0.000	15.268	-0.030	-0.030	0.000	0.000	0.000
89	A	96	ALA	0	-0.069	-0.030	14.635	-0.019	-0.019	0.000	0.000	0.000
90	A	97	LEU	0	0.058	0.040	8.336	-0.019	-0.019	0.000	0.000	0.000
91	A	98	VAL	0	0.036	0.012	10.876	-0.085	-0.085	0.000	0.000	0.000
92	A	99	GLN	0	-0.030	-0.024	12.875	-0.026	-0.026	0.000	0.000	0.000
93	A	100	GLU	-1	-1.018	-0.999	7.970	-0.712	-0.712	0.000	0.000	0.000
94	A	101	LEU	0	-0.040	-0.017	6.539	-0.106	-0.106	0.000	0.000	0.000
95	A	102	GLY	0	-0.001	0.003	9.460	-0.006	-0.006	0.000	0.000	0.000
96	A	103	VAL	0	-0.032	-0.006	12.650	0.068	0.068	0.000	0.000	0.000
97	A	104	SER	0	0.021	0.006	15.213	0.023	0.023	0.000	0.000	0.000
98	A	105	PRO	0	0.055	0.013	18.668	0.004	0.004	0.000	0.000	0.000
99	A	106	GLU	-1	-0.806	-0.893	20.610	-0.146	-0.146	0.000	0.000	0.000
100	A	107	ASN	0	-0.033	0.001	19.567	0.027	0.027	0.000	0.000	0.000
101	A	108	ILE	0	0.009	0.011	17.263	-0.011	-0.011	0.000	0.000	0.000
102	A	109	ILE	0	0.003	0.007	20.979	0.019	0.019	0.000	0.000	0.000
103	A	110	PHE	0	-0.027	-0.031	22.959	-0.002	-0.002	0.000	0.000	0.000
104	A	111	THR	0	0.041	-0.003	23.917	0.014	0.014	0.000	0.000	0.000
105	A	112	SER	0	-0.037	-0.009	25.487	0.012	0.012	0.000	0.000	0.000
106	A	113	PRO	0	0.038	0.030	26.928	0.002	0.002	0.000	0.000	0.000
107	A	114	CYS	0	-0.061	-0.023	29.383	0.008	0.008	0.000	0.000	0.000
108	A	115	LYS	1	0.826	0.926	27.655	0.108	0.108	0.000	0.000	0.000
109	A	116	GLN	0	0.023	-0.004	27.250	0.008	0.008	0.000	0.000	0.000
110	A	117	VAL	0	0.055	0.017	28.436	-0.007	-0.007	0.000	0.000	0.000
111	A	118	SER	0	-0.031	-0.017	26.073	-0.008	-0.008	0.000	0.000	0.000
112	A	119	GLN	0	0.043	0.030	23.587	-0.006	-0.006	0.000	0.000	0.000
113	A	120	ILE	0	0.064	0.037	24.986	-0.010	-0.010	0.000	0.000	0.000
114	A	121	LYS	1	0.931	0.949	27.509	0.072	0.072	0.000	0.000	0.000
115	A	122	TYR	0	-0.048	-0.018	17.756	0.006	0.006	0.000	0.000	0.000
116	A	123	ALA	0	0.064	0.023	23.191	-0.009	-0.009	0.000	0.000	0.000
117	A	124	ALA	0	0.009	0.010	24.232	-0.006	-0.006	0.000	0.000	0.000
118	A	125	LYS	1	0.874	0.936	22.384	0.137	0.137	0.000	0.000	0.000
119	A	126	VAL	0	-0.046	-0.024	19.579	-0.003	-0.003	0.000	0.000	0.000
120	A	127	GLY	0	0.061	0.040	21.294	-0.019	-0.019	0.000	0.000	0.000
121	A	128	VAL	0	0.020	0.015	20.517	-0.001	-0.001	0.000	0.000	0.000
122	A	129	ASN	0	-0.031	-0.033	23.512	0.020	0.020	0.000	0.000	0.000
123	A	130	ILE	0	0.055	0.049	25.748	0.012	0.012	0.000	0.000	0.000
124	A	131	MET	0	-0.034	-0.012	26.143	-0.006	-0.006	0.000	0.000	0.000
125	A	132	THR	0	0.047	0.044	28.370	0.006	0.006	0.000	0.000	0.000
126	A	133	CYS	0	-0.071	-0.029	30.596	0.003	0.003	0.000	0.000	0.000
127	A	134	ASP	-1	-0.758	-0.857	33.777	-0.076	-0.076	0.000	0.000	0.000
128	A	135	ASN	0	0.006	-0.007	34.860	0.008	0.008	0.000	0.000	0.000
129	A	136	GLU	-1	-0.717	-0.842	38.002	-0.052	-0.052	0.000	0.000	0.000
130	A	137	ILE	0	-0.007	0.000	37.401	0.000	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.773	-0.882	31.828	-0.091	-0.091	0.000	0.000	0.000
132	A	139	LEU	0	0.069	0.036	35.143	-0.003	-0.003	0.000	0.000	0.000
133	A	140	LYS	1	0.870	0.909	37.276	0.052	0.052	0.000	0.000	0.000
134	A	141	LYS	1	0.712	0.855	32.239	0.078	0.078	0.000	0.000	0.000
135	A	142	ILE	0	0.046	0.018	31.779	-0.002	-0.002	0.000	0.000	0.000
136	A	143	ALA	0	0.062	0.043	33.908	-0.002	-0.002	0.000	0.000	0.000
137	A	144	ARG	1	0.882	0.949	36.461	0.056	0.056	0.000	0.000	0.000
138	A	145	ASN	0	-0.121	-0.074	31.342	0.003	0.003	0.000	0.000	0.000
139	A	146	HIS	0	-0.015	-0.018	26.889	0.004	0.004	0.000	0.000	0.000
140	A	147	PRO	0	0.034	0.023	31.769	0.000	0.000	0.000	0.000	0.000
141	A	148	ASN	0	-0.009	0.011	29.754	0.006	0.006	0.000	0.000	0.000
142	A	149	ALA	0	-0.029	-0.010	30.321	-0.007	-0.007	0.000	0.000	0.000
143	A	150	LYS	1	0.835	0.911	28.371	0.144	0.144	0.000	0.000	0.000
144	A	151	VAL	0	-0.005	-0.017	30.768	-0.006	-0.006	0.000	0.000	0.000
145	A	152	LEU	0	-0.007	0.010	29.682	0.004	0.004	0.000	0.000	0.000
146	A	153	LEU	0	0.004	-0.016	33.339	0.000	0.000	0.000	0.000	0.000
147	A	154	HIS	0	-0.018	-0.007	32.851	-0.004	-0.004	0.000	0.000	0.000
148	A	155	ILE	0	-0.005	-0.009	34.924	0.005	0.005	0.000	0.000	0.000
149	A	156	ALA	0	-0.052	-0.025	36.669	-0.003	-0.003	0.000	0.000	0.000
150	A	157	THR	0	0.003	-0.021	36.991	-0.001	-0.001	0.000	0.000	0.000
151	A	158	GLU	-1	-0.916	-0.948	38.920	-0.052	-0.052	0.000	0.000	0.000
152	A	159	ASP	-1	-0.831	-0.908	36.141	-0.066	-0.066	0.000	0.000	0.000
153	A	168	MET	0	-0.015	-0.016	32.223	0.002	0.002	0.000	0.000	0.000
154	A	169	LYS	1	0.856	0.928	33.510	0.055	0.055	0.000	0.000	0.000
155	A	170	PHE	0	0.013	-0.007	30.597	0.001	0.001	0.000	0.000	0.000
156	A	171	GLY	0	0.029	0.020	34.867	-0.002	-0.002	0.000	0.000	0.000
157	A	172	THR	0	-0.037	-0.027	36.549	0.006	0.006	0.000	0.000	0.000
158	A	173	THR	0	0.019	0.000	39.942	0.000	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.103	0.038	43.230	0.000	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.916	0.948	44.718	0.045	0.045	0.000	0.000	0.000
161	A	176	ASN	0	-0.021	-0.019	41.969	0.003	0.003	0.000	0.000	0.000
162	A	177	CYS	0	-0.006	0.016	41.790	-0.002	-0.002	0.000	0.000	0.000
163	A	178	ARG	1	0.840	0.904	43.220	0.047	0.047	0.000	0.000	0.000
164	A	179	HIS	0	0.015	0.000	45.382	0.000	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.029	-0.018	39.027	0.000	0.000	0.000	0.000	0.000
166	A	181	LEU	0	0.012	0.017	41.423	-0.002	-0.002	0.000	0.000	0.000
167	A	182	GLU	-1	-0.912	-0.958	43.407	-0.046	-0.046	0.000	0.000	0.000
168	A	183	CYS	0	-0.010	-0.009	43.017	0.001	0.001	0.000	0.000	0.000
169	A	184	ALA	0	-0.030	-0.022	40.153	0.000	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.827	0.902	41.662	0.049	0.049	0.000	0.000	0.000
171	A	186	GLU	-1	-0.929	-0.943	44.590	-0.046	-0.046	0.000	0.000	0.000
172	A	187	LEU	0	-0.125	-0.073	40.531	0.001	0.001	0.000	0.000	0.000
173	A	188	ASP	-1	-0.918	-0.951	40.240	-0.069	-0.069	0.000	0.000	0.000
174	A	189	VAL	0	-0.045	-0.007	35.605	-0.004	-0.004	0.000	0.000	0.000
175	A	190	GLN	0	0.026	0.003	34.784	-0.002	-0.002	0.000	0.000	0.000
176	A	191	ILE	0	-0.034	-0.009	35.338	-0.006	-0.006	0.000	0.000	0.000
177	A	192	ILE	0	0.013	0.003	31.415	0.002	0.002	0.000	0.000	0.000
178	A	193	GLY	0	0.060	0.014	34.854	-0.002	-0.002	0.000	0.000	0.000
179	A	194	VAL	0	-0.069	-0.016	35.209	0.003	0.003	0.000	0.000	0.000
180	A	195	LYS	1	0.822	0.902	27.880	0.117	0.117	0.000	0.000	0.000
181	A	196	PHE	0	0.038	0.030	33.412	0.006	0.006	0.000	0.000	0.000
182	A	197	HIS	0	0.021	-0.009	29.118	-0.011	-0.011	0.000	0.000	0.000
183	A	198	VAL	0	0.015	0.024	32.617	0.006	0.006	0.000	0.000	0.000
184	A	199	SER	0	0.001	0.003	31.931	-0.008	-0.008	0.000	0.000	0.000
185	A	200	SER	0	0.040	0.003	28.365	0.003	0.003	0.000	0.000	0.000
186	A	201	ALA	0	-0.011	0.007	31.602	0.003	0.003	0.000	0.000	0.000
187	A	202	CYS	0	-0.087	-0.023	34.195	0.004	0.004	0.000	0.000	0.000
188	A	203	LYS	1	0.846	0.907	34.508	0.065	0.065	0.000	0.000	0.000
189	A	204	GLU	-1	-0.816	-0.896	39.097	-0.053	-0.053	0.000	0.000	0.000
190	A	205	TYR	0	0.054	0.010	35.659	-0.002	-0.002	0.000	0.000	0.000
191	A	206	GLN	0	0.029	0.009	40.108	-0.003	-0.003	0.000	0.000	0.000
192	A	207	VAL	0	0.015	0.017	38.938	0.000	0.000	0.000	0.000	0.000
193	A	208	TYR	0	0.031	0.002	33.238	-0.002	-0.002	0.000	0.000	0.000
194	A	209	VAL	0	-0.008	0.003	39.398	-0.001	-0.001	0.000	0.000	0.000
195	A	210	HIS	0	-0.010	-0.010	42.894	-0.001	-0.001	0.000	0.000	0.000
196	A	211	ALA	0	0.027	0.024	38.138	0.000	0.000	0.000	0.000	0.000
197	A	212	LEU	0	0.027	0.008	37.405	-0.002	-0.002	0.000	0.000	0.000
198	A	213	SER	0	0.007	0.014	40.582	0.001	0.001	0.000	0.000	0.000
199	A	214	ASP	-1	-0.925	-0.973	42.398	-0.055	-0.055	0.000	0.000	0.000
200	A	215	ALA	0	0.007	-0.007	38.684	0.000	0.000	0.000	0.000	0.000
201	A	216	ARG	1	0.791	0.875	40.597	0.064	0.064	0.000	0.000	0.000
202	A	217	CYS	0	0.010	0.011	43.122	0.001	0.001	0.000	0.000	0.000
203	A	218	VAL	0	-0.028	-0.028	40.271	0.001	0.001	0.000	0.000	0.000
204	A	219	PHE	0	0.021	-0.003	37.012	0.000	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.827	-0.878	42.426	-0.059	-0.059	0.000	0.000	0.000
206	A	221	MET	0	-0.061	-0.031	45.738	0.002	0.002	0.000	0.000	0.000
207	A	222	ALA	0	-0.013	-0.012	42.142	0.001	0.001	0.000	0.000	0.000
208	A	223	GLY	0	0.038	0.020	44.205	0.000	0.000	0.000	0.000	0.000
209	A	224	GLU	-1	-0.871	-0.908	46.003	-0.047	-0.047	0.000	0.000	0.000
210	A	225	PHE	0	-0.072	-0.042	45.684	0.002	0.002	0.000	0.000	0.000
211	A	226	GLY	0	-0.005	0.011	45.990	0.000	0.000	0.000	0.000	0.000
212	A	227	PHE	0	-0.038	-0.016	40.319	-0.002	-0.002	0.000	0.000	0.000
213	A	228	THR	0	-0.045	-0.028	38.783	0.001	0.001	0.000	0.000	0.000
214	A	229	MET	0	-0.080	-0.014	38.132	-0.005	-0.005	0.000	0.000	0.000
215	A	230	ASN	0	0.007	-0.005	34.519	-0.001	-0.001	0.000	0.000	0.000
216	A	231	MET	0	0.004	0.021	28.572	-0.007	-0.007	0.000	0.000	0.000
217	A	232	LEU	0	0.002	0.003	33.039	0.006	0.006	0.000	0.000	0.000
218	A	233	ASH	0	-0.068	-0.064	28.026	-0.006	-0.006	0.000	0.000	0.000
219	A	234	ILE	0	0.037	0.008	30.796	0.006	0.006	0.000	0.000	0.000
220	A	235	GLY	0	0.031	0.023	28.873	0.005	0.005	0.000	0.000	0.000
221	A	236	GLY	0	0.030	0.003	26.396	-0.007	-0.007	0.000	0.000	0.000
222	A	237	GLY	0	-0.018	0.016	27.228	-0.001	-0.001	0.000	0.000	0.000
223	A	238	PHE	0	0.005	-0.015	26.903	0.004	0.004	0.000	0.000	0.000
224	A	239	THR	0	0.006	-0.015	26.988	-0.006	-0.006	0.000	0.000	0.000
225	A	240	GLY	0	0.047	0.038	25.564	-0.003	-0.003	0.000	0.000	0.000
226	A	241	THR	0	-0.075	-0.039	26.257	0.001	0.001	0.000	0.000	0.000
227	A	242	GLU	-1	-0.887	-0.942	29.513	-0.095	-0.095	0.000	0.000	0.000
228	A	243	ILE	0	0.075	0.025	31.262	-0.001	-0.001	0.000	0.000	0.000
229	A	244	GLN	0	-0.006	-0.001	30.888	-0.004	-0.004	0.000	0.000	0.000
230	A	245	LEU	0	0.008	0.015	28.535	0.000	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.927	-0.966	32.028	-0.079	-0.079	0.000	0.000	0.000
232	A	247	GLU	-1	-0.957	-0.982	35.371	-0.059	-0.059	0.000	0.000	0.000
233	A	248	VAL	0	-0.044	-0.022	33.507	0.003	0.003	0.000	0.000	0.000
234	A	249	ASN	0	0.016	0.004	34.453	0.001	0.001	0.000	0.000	0.000
235	A	250	HIS	0	-0.011	-0.003	36.135	0.001	0.001	0.000	0.000	0.000
236	A	251	VAL	0	-0.035	-0.012	39.291	0.003	0.003	0.000	0.000	0.000
237	A	252	ILE	0	-0.031	-0.023	34.036	0.001	0.001	0.000	0.000	0.000
238	A	253	SER	0	-0.006	0.000	38.159	-0.001	-0.001	0.000	0.000	0.000
239	A	254	PRO	0	-0.002	-0.006	39.255	0.001	0.001	0.000	0.000	0.000
240	A	255	LEU	0	-0.019	-0.006	41.514	0.003	0.003	0.000	0.000	0.000
241	A	256	LEU	0	0.003	-0.002	35.384	0.000	0.000	0.000	0.000	0.000
242	A	257	ASP	-1	-0.868	-0.927	39.751	-0.077	-0.077	0.000	0.000	0.000
243	A	258	ILE	0	-0.078	-0.036	41.985	0.003	0.003	0.000	0.000	0.000
244	A	259	TYR	0	-0.042	-0.033	42.062	0.002	0.002	0.000	0.000	0.000
245	A	260	PHE	0	-0.052	-0.031	38.505	0.000	0.000	0.000	0.000	0.000
246	A	261	PRO	0	0.042	0.050	39.061	-0.004	-0.004	0.000	0.000	0.000
247	A	262	GLU	-1	-0.817	-0.897	36.956	-0.098	-0.098	0.000	0.000	0.000
248	A	263	GLY	0	-0.067	-0.041	39.362	0.005	0.005	0.000	0.000	0.000
249	A	264	SER	0	-0.081	-0.059	39.754	0.001	0.001	0.000	0.000	0.000
250	A	265	GLY	0	-0.014	-0.009	37.250	0.001	0.001	0.000	0.000	0.000
251	A	266	ILE	0	-0.070	-0.025	35.969	-0.005	-0.005	0.000	0.000	0.000
252	A	267	GLN	0	0.008	0.001	28.055	-0.010	-0.010	0.000	0.000	0.000
253	A	268	ILE	0	0.039	0.021	32.330	0.000	0.000	0.000	0.000	0.000
254	A	269	ILE	0	-0.031	-0.012	26.722	-0.008	-0.008	0.000	0.000	0.000
255	A	270	SER	0	0.032	0.010	26.780	0.007	0.007	0.000	0.000	0.000
256	A	271	GLU	-1	-0.793	-0.861	24.020	-0.150	-0.150	0.000	0.000	0.000
257	A	272	PRO	0	0.007	0.013	22.874	0.004	0.004	0.000	0.000	0.000
258	A	273	GLY	0	0.048	0.009	20.438	-0.019	-0.019	0.000	0.000	0.000
259	A	274	SER	0	0.058	0.008	20.689	-0.011	-0.011	0.000	0.000	0.000
260	A	275	TYR	0	-0.060	-0.045	22.226	0.004	0.004	0.000	0.000	0.000
261	A	276	TYR	0	0.018	-0.023	18.400	0.007	0.007	0.000	0.000	0.000
262	A	277	VAL	0	0.021	-0.002	15.729	-0.011	-0.011	0.000	0.000	0.000
263	A	278	SER	0	-0.021	0.013	18.489	0.009	0.009	0.000	0.000	0.000
264	A	279	SER	0	0.065	0.020	21.163	0.005	0.005	0.000	0.000	0.000
265	A	280	ALA	0	-0.038	-0.008	17.503	0.010	0.010	0.000	0.000	0.000
266	A	281	PHE	0	-0.028	-0.002	12.614	-0.013	-0.013	0.000	0.000	0.000
267	A	282	THR	0	-0.002	-0.003	18.377	0.006	0.006	0.000	0.000	0.000
268	A	283	LEU	0	-0.045	-0.012	18.588	0.001	0.001	0.000	0.000	0.000
269	A	284	ALA	0	0.013	0.015	20.441	0.001	0.001	0.000	0.000	0.000
270	A	285	VAL	0	0.041	0.007	21.177	0.012	0.012	0.000	0.000	0.000
271	A	286	ASN	0	-0.009	-0.021	23.727	0.005	0.005	0.000	0.000	0.000
272	A	287	ILE	0	-0.003	0.006	26.330	0.000	0.000	0.000	0.000	0.000
273	A	288	ILE	0	-0.001	-0.012	26.480	0.006	0.006	0.000	0.000	0.000
274	A	289	ALA	0	-0.011	-0.010	29.729	0.002	0.002	0.000	0.000	0.000
275	A	290	LYS	1	0.789	0.879	33.283	-0.028	-0.028	0.000	0.000	0.000
276	A	291	LYS	1	0.897	0.958	36.423	-0.014	-0.014	0.000	0.000	0.000
277	A	292	VAL	0	0.022	0.017	39.614	-0.002	-0.002	0.000	0.000	0.000
278	A	293	VAL	0	-0.026	-0.007	42.184	0.000	0.000	0.000	0.000	0.000
279	A	311	ALA	0	0.037	0.026	43.621	-0.001	-0.001	0.000	0.000	0.000
280	A	312	PHE	0	-0.061	-0.041	39.099	0.003	0.003	0.000	0.000	0.000
281	A	313	VAL	0	0.000	0.011	35.876	-0.002	-0.002	0.000	0.000	0.000
282	A	314	TYR	0	-0.001	-0.004	33.127	0.005	0.005	0.000	0.000	0.000
283	A	315	TYR	0	0.036	0.023	31.003	-0.004	-0.004	0.000	0.000	0.000
284	A	316	MET	0	-0.001	0.001	26.552	0.005	0.005	0.000	0.000	0.000
285	A	317	ASN	0	0.008	-0.003	22.441	-0.011	-0.011	0.000	0.000	0.000
286	A	318	ASP	-1	-0.711	-0.811	19.863	0.018	0.018	0.000	0.000	0.000
287	A	319	GLY	0	0.038	-0.014	23.075	-0.001	-0.001	0.000	0.000	0.000
288	A	320	VAL	0	-0.029	0.010	23.625	-0.006	-0.006	0.000	0.000	0.000
289	A	321	TYR	0	-0.079	-0.064	23.454	-0.010	-0.010	0.000	0.000	0.000
290	A	322	GLY	0	0.000	-0.014	19.745	0.009	0.009	0.000	0.000	0.000
291	A	323	SER	0	-0.048	-0.048	18.958	-0.019	-0.019	0.000	0.000	0.000
292	A	324	PHE	0	-0.001	-0.009	20.253	-0.010	-0.010	0.000	0.000	0.000
293	A	325	ALA	0	0.020	0.017	22.155	0.003	0.003	0.000	0.000	0.000
294	A	326	SER	0	0.050	0.034	23.638	0.005	0.005	0.000	0.000	0.000
295	A	327	LYS	1	0.860	0.943	25.416	0.020	0.020	0.000	0.000	0.000
296	A	328	LEU	0	-0.082	-0.044	27.679	0.005	0.005	0.000	0.000	0.000
297	A	329	SER	0	-0.091	-0.056	28.235	0.000	0.000	0.000	0.000	0.000
298	A	330	GLU	-1	-0.971	-0.979	30.383	-0.039	-0.039	0.000	0.000	0.000
299	A	331	ASP	-1	-0.915	-0.930	26.983	-0.079	-0.079	0.000	0.000	0.000
300	A	332	LEU	0	-0.057	-0.051	27.642	0.006	0.006	0.000	0.000	0.000
301	A	333	ASN	0	-0.005	0.007	25.385	-0.007	-0.007	0.000	0.000	0.000
302	A	334	THR	0	-0.012	-0.001	25.378	0.002	0.002	0.000	0.000	0.000
303	A	335	ILE	0	0.030	-0.017	28.269	0.004	0.004	0.000	0.000	0.000
304	A	336	PRO	0	-0.025	0.000	29.274	-0.001	-0.001	0.000	0.000	0.000
305	A	337	GLU	-1	-0.913	-0.955	28.449	-0.025	-0.025	0.000	0.000	0.000
306	A	338	VAL	0	-0.036	-0.039	29.965	0.005	0.005	0.000	0.000	0.000
307	A	339	HIS	0	-0.015	-0.010	27.329	0.002	0.002	0.000	0.000	0.000
308	A	340	LYS	1	0.775	0.873	29.875	-0.027	-0.027	0.000	0.000	0.000
309	A	341	LYS	1	0.912	0.941	30.583	-0.018	-0.018	0.000	0.000	0.000
310	A	342	TYR	0	-0.092	-0.069	35.834	0.004	0.004	0.000	0.000	0.000
311	A	343	LYS	1	0.818	0.916	37.668	-0.017	-0.017	0.000	0.000	0.000
312	A	344	GLU	-1	-0.819	-0.938	37.347	0.008	0.008	0.000	0.000	0.000
313	A	345	ASP	-1	-0.902	-0.920	39.818	0.002	0.002	0.000	0.000	0.000
314	A	346	GLU	-1	-0.908	-0.966	42.923	0.004	0.004	0.000	0.000	0.000
315	A	347	PRO	0	-0.023	0.021	43.654	-0.001	-0.001	0.000	0.000	0.000
316	A	348	LEU	0	-0.027	-0.029	40.122	0.001	0.001	0.000	0.000	0.000
317	A	349	PHE	0	-0.009	-0.020	41.827	0.000	0.000	0.000	0.000	0.000
318	A	350	THR	0	-0.011	-0.003	41.168	-0.001	-0.001	0.000	0.000	0.000
319	A	351	SER	0	-0.030	-0.024	37.684	0.003	0.003	0.000	0.000	0.000
320	A	352	SER	0	0.031	0.023	36.222	-0.002	-0.002	0.000	0.000	0.000
321	A	353	LEU	0	-0.003	-0.010	30.512	0.004	0.004	0.000	0.000	0.000
322	A	354	TRP	0	-0.040	-0.021	31.354	-0.004	-0.004	0.000	0.000	0.000
323	A	355	GLY	0	0.068	0.038	27.594	0.003	0.003	0.000	0.000	0.000
324	A	356	PRO	0	-0.044	-0.024	24.353	0.001	0.001	0.000	0.000	0.000
325	A	357	SER	0	-0.032	-0.042	27.345	0.003	0.003	0.000	0.000	0.000
326	A	358	CYS	0	-0.113	-0.063	28.970	0.000	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.777	-0.855	31.009	0.003	0.003	0.000	0.000	0.000
328	A	360	GLU	-1	-0.983	-1.006	33.363	-0.003	-0.003	0.000	0.000	0.000
329	A	361	LEU	0	-0.008	0.006	30.710	-0.004	-0.004	0.000	0.000	0.000
330	A	362	ASP	-1	-0.750	-0.856	27.915	0.007	0.007	0.000	0.000	0.000
331	A	363	GLN	0	0.004	0.012	30.514	0.005	0.005	0.000	0.000	0.000
332	A	364	ILE	0	0.008	0.009	27.052	-0.004	-0.004	0.000	0.000	0.000
333	A	365	VAL	0	-0.007	-0.014	30.298	-0.005	-0.005	0.000	0.000	0.000
334	A	366	GLU	-1	-0.880	-0.940	33.143	-0.008	-0.008	0.000	0.000	0.000
335	A	367	SER	0	-0.054	-0.038	36.661	0.003	0.003	0.000	0.000	0.000
336	A	368	CYS	0	-0.045	-0.011	35.964	-0.002	-0.002	0.000	0.000	0.000
337	A	369	LEU	0	-0.002	-0.003	38.089	0.002	0.002	0.000	0.000	0.000
338	A	370	LEU	0	0.049	0.025	34.098	-0.001	-0.001	0.000	0.000	0.000
339	A	371	PRO	0	0.037	0.036	37.019	0.000	0.000	0.000	0.000	0.000
340	A	372	GLU	-1	-0.883	-0.923	38.618	0.021	0.021	0.000	0.000	0.000
341	A	373	LEU	0	-0.017	0.010	33.301	0.001	0.001	0.000	0.000	0.000
342	A	374	ASN	0	-0.011	-0.033	35.003	-0.001	-0.001	0.000	0.000	0.000
343	A	375	VAL	0	0.019	0.020	31.504	0.000	0.000	0.000	0.000	0.000
344	A	376	GLY	0	-0.016	-0.002	29.452	0.003	0.003	0.000	0.000	0.000
345	A	377	ASP	-1	-0.783	-0.869	29.408	0.035	0.035	0.000	0.000	0.000
346	A	378	TRP	0	-0.025	-0.025	21.410	0.003	0.003	0.000	0.000	0.000
347	A	379	LEU	0	-0.028	-0.011	27.048	-0.004	-0.004	0.000	0.000	0.000
348	A	380	ILE	0	-0.016	-0.013	24.300	0.005	0.005	0.000	0.000	0.000
349	A	381	PHE	0	0.041	0.018	23.940	0.001	0.001	0.000	0.000	0.000
350	A	382	ASP	-1	-0.781	-0.882	23.215	-0.080	-0.080	0.000	0.000	0.000
351	A	383	ASN	0	-0.108	-0.062	22.812	-0.006	-0.006	0.000	0.000	0.000
352	A	384	MET	0	0.032	0.046	20.178	0.002	0.002	0.000	0.000	0.000
353	A	385	GLY	0	-0.039	0.001	17.426	-0.002	-0.002	0.000	0.000	0.000
354	A	386	ALA	0	-0.020	-0.039	17.282	-0.030	-0.030	0.000	0.000	0.000
355	A	387	ASP	-1	-0.862	-0.935	19.132	-0.081	-0.081	0.000	0.000	0.000
356	A	388	SER	0	0.020	0.012	18.049	0.009	0.009	0.000	0.000	0.000
357	A	389	PHE	0	-0.044	-0.040	11.650	0.012	0.012	0.000	0.000	0.000
358	A	390	HIS	0	-0.047	-0.011	13.817	-0.024	-0.024	0.000	0.000	0.000
359	A	391	GLU	-1	-0.920	-0.960	13.160	-0.081	-0.081	0.000	0.000	0.000
360	A	392	PRO	0	-0.015	-0.006	12.618	0.010	0.010	0.000	0.000	0.000
361	A	393	SER	0	-0.027	-0.025	15.715	-0.013	-0.013	0.000	0.000	0.000
362	A	394	ALA	0	0.030	0.008	19.051	0.010	0.010	0.000	0.000	0.000
363	A	395	PHE	0	-0.041	-0.015	22.481	0.004	0.004	0.000	0.000	0.000
364	A	396	ASN	0	-0.004	-0.003	18.394	0.013	0.013	0.000	0.000	0.000
365	A	397	ASP	-1	-0.925	-0.952	20.939	0.120	0.120	0.000	0.000	0.000
366	A	398	PHE	0	-0.085	-0.043	16.621	0.018	0.018	0.000	0.000	0.000
367	A	399	GLN	0	-0.021	-0.001	16.434	0.048	0.048	0.000	0.000	0.000
368	A	400	ARG	1	0.771	0.853	14.142	-0.029	-0.029	0.000	0.000	0.000
369	A	401	PRO	0	0.002	0.022	15.321	0.040	0.040	0.000	0.000	0.000
370	A	402	ALA	0	-0.018	0.004	12.472	0.011	0.011	0.000	0.000	0.000
371	A	403	ILE	0	0.005	-0.005	9.481	-0.055	-0.055	0.000	0.000	0.000
372	A	404	TYR	0	-0.051	-0.012	10.649	0.034	0.034	0.000	0.000	0.000
373	A	405	PHE	0	0.032	0.002	7.856	-0.057	-0.057	0.000	0.000	0.000
374	A	406	MET	0	-0.025	0.001	12.919	0.041	0.041	0.000	0.000	0.000
375	A	407	MET	0	-0.025	-0.005	15.197	-0.037	-0.037	0.000	0.000	0.000
376	A	408	SER	0	0.010	-0.005	18.483	0.022	0.022	0.000	0.000	0.000
377	A	409	PHE	0	0.028	-0.016	20.936	-0.019	-0.019	0.000	0.000	0.000
378	A	410	SER	0	-0.019	-0.006	22.835	-0.005	-0.005	0.000	0.000	0.000
379	A	411	ASP	-1	-0.736	-0.834	19.879	-0.166	-0.166	0.000	0.000	0.000
380	A	412	TRP	0	0.028	0.004	16.311	0.003	0.003	0.000	0.000	0.000
381	A	413	TYR	0	-0.021	-0.016	20.014	-0.007	-0.007	0.000	0.000	0.000
382	A	414	GLU	-1	-0.878	-0.924	23.165	-0.137	-0.137	0.000	0.000	0.000
383	A	415	MET	0	-0.035	-0.023	14.941	-0.012	-0.012	0.000	0.000	0.000
384	A	416	GLN	0	-0.051	-0.023	19.577	0.003	0.003	0.000	0.000	0.000
385	A	417	ASP	-1	-0.984	-0.982	21.675	-0.130	-0.130	0.000	0.000	0.000
386	A	418	ALA	0	-0.005	0.001	22.235	0.002	0.002	0.000	0.000	0.000
387	A	419	GLY	0	-0.017	0.002	21.980	-0.012	-0.012	0.000	0.000	0.000
388	A	420	ILE	0	0.066	0.039	16.089	-0.018	-0.018	0.000	0.000	0.000
389	A	421	THR	0	-0.036	-0.023	15.847	-0.045	-0.045	0.000	0.000	0.000
390	A	422	SER	0	-0.103	-0.064	15.869	-0.013	-0.013	0.000	0.000	0.000
391	A	423	ASP	-1	-0.899	-0.940	15.115	-0.369	-0.369	0.000	0.000	0.000
392	A	424	ALA	0	-0.048	-0.040	13.046	-0.067	-0.067	0.000	0.000	0.000
393	A	425	MET	0	-0.037	-0.002	9.119	-0.082	-0.082	0.000	0.000	0.000
394	A	426	MET	0	0.030	0.020	9.589	-0.198	-0.198	0.000	0.000	0.000
395	A	427	LYS	1	0.868	0.927	5.914	1.982	1.982	0.000	0.000	0.000
396	A	428	ASN	0	-0.042	-0.022	4.625	-0.455	-0.285	-0.001	-0.028	-0.141
397	A	429	PHE	0	0.000	0.005	6.571	-0.164	-0.164	0.000	0.000	0.000
398	A	430	PHE	0	-0.040	-0.020	6.830	0.257	0.257	0.000	0.000	0.000
399	A	431	PHE	0	0.046	0.007	10.918	0.081	0.081	0.000	0.000	0.000
400	A	432	ALA	0	0.002	0.006	14.306	0.036	0.036	0.000	0.000	0.000
401	A	433	PRO	0	0.004	0.000	16.580	-0.007	-0.007	0.000	0.000	0.000
402	A	434	SER	0	0.004	0.026	18.549	0.027	0.027	0.000	0.000	0.000
403	A	435	CYS	0	-0.066	-0.029	19.331	0.016	0.016	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)